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 1fdv_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 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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 R N -0.947 119.530 120.500 -0.038 0.000 2.444 2 R HA 0.317 4.657 4.340 -0.001 0.000 0.201 2 R C -0.123 176.178 176.300 0.001 0.000 0.861 2 R CA 1.326 57.413 56.100 -0.022 0.000 1.034 2 R CB 0.079 30.358 30.300 -0.036 0.000 1.347 2 R HN 0.660 nan 8.270 nan 0.000 0.659 3 T N 1.207 115.749 114.554 -0.020 0.000 2.761 3 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 3 T C -0.379 174.421 174.700 0.166 0.000 0.934 3 T CA -0.216 61.930 62.100 0.077 0.000 1.091 3 T CB 1.420 70.370 68.868 0.137 0.000 0.896 3 T HN -0.192 nan 8.240 nan 0.000 0.515 4 V N 5.782 125.787 119.914 0.153 0.000 2.338 4 V HA 0.175 4.295 4.120 -0.001 0.000 0.255 4 V C 0.338 176.533 176.094 0.169 0.000 1.082 4 V CA -0.531 61.881 62.300 0.187 0.000 0.951 4 V CB -0.090 31.847 31.823 0.190 0.000 1.102 4 V HN 0.687 nan 8.190 nan 0.000 0.489 5 V N 5.943 125.954 119.914 0.162 0.000 2.539 5 V HA 0.535 4.654 4.120 -0.001 0.000 0.292 5 V C -0.171 175.964 176.094 0.068 0.000 1.045 5 V CA -0.711 61.630 62.300 0.069 0.000 0.945 5 V CB 1.869 33.685 31.823 -0.012 0.000 0.993 5 V HN 0.677 nan 8.190 nan 0.000 0.464 6 L N 5.560 126.760 121.223 -0.039 0.000 2.349 6 L HA 0.692 5.032 4.340 -0.001 0.000 0.278 6 L C -0.995 175.781 176.870 -0.157 0.000 0.996 6 L CA -0.196 54.590 54.840 -0.090 0.000 0.825 6 L CB 1.163 43.064 42.059 -0.263 0.000 1.243 6 L HN 0.606 nan 8.230 nan 0.000 0.412 7 I N 3.182 123.680 120.570 -0.118 0.000 2.474 7 I HA 0.453 4.622 4.170 -0.001 0.000 0.294 7 I C 0.169 176.218 176.117 -0.113 0.000 1.005 7 I CA -0.596 60.617 61.300 -0.145 0.000 1.113 7 I CB 2.227 40.116 38.000 -0.184 0.000 1.289 7 I HN 0.543 nan 8.210 nan 0.000 0.436 8 T N 0.967 115.458 114.554 -0.105 0.000 2.882 8 T HA 0.601 4.951 4.350 -0.001 0.000 0.287 8 T C 0.609 175.274 174.700 -0.059 0.000 0.992 8 T CA -0.207 61.855 62.100 -0.062 0.000 1.076 8 T CB 1.438 70.284 68.868 -0.038 0.000 0.961 8 T HN 1.242 nan 8.240 nan 0.000 0.490 9 G N 1.031 109.810 108.800 -0.034 0.000 2.473 9 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.289 9 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.289 9 G C 0.192 175.058 174.900 -0.056 0.000 1.084 9 G CA -0.336 44.749 45.100 -0.026 0.000 1.215 9 G HN 1.108 nan 8.290 nan 0.000 0.527 10 C N 0.838 120.097 119.300 -0.068 0.000 2.742 10 C HA 0.435 4.895 4.460 -0.001 0.000 0.283 10 C C 1.951 176.878 174.990 -0.104 0.000 1.451 10 C CA 0.286 59.240 59.018 -0.106 0.000 1.785 10 C CB -0.666 26.986 27.740 -0.147 0.000 2.664 10 C HN 0.747 nan 8.230 nan 0.000 0.544 11 S N 0.856 116.518 115.700 -0.062 0.000 2.593 11 S HA 0.140 4.609 4.470 -0.001 0.000 0.217 11 S C 0.641 175.203 174.600 -0.063 0.000 0.966 11 S CA 0.256 58.420 58.200 -0.059 0.000 0.914 11 S CB -0.187 63.002 63.200 -0.018 0.000 0.776 11 S HN 0.788 nan 8.310 nan 0.000 0.523 12 S N -0.905 114.759 115.700 -0.061 0.000 2.615 12 S HA 0.691 5.160 4.470 -0.001 0.000 0.268 12 S C 0.172 174.767 174.600 -0.008 0.000 1.146 12 S CA -0.478 57.700 58.200 -0.038 0.000 0.818 12 S CB 0.639 63.849 63.200 0.016 0.000 1.111 12 S HN 1.251 nan 8.310 nan 0.000 0.465 13 G N 1.262 110.104 108.800 0.070 0.000 2.564 13 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.273 13 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.273 13 G C 0.697 175.687 174.900 0.150 0.000 1.242 13 G CA 0.159 45.347 45.100 0.148 0.000 0.951 13 G HN 1.313 nan 8.290 nan 0.000 0.564 14 I N 1.577 122.180 120.570 0.055 0.000 2.113 14 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 14 I C 3.162 179.195 176.117 -0.141 0.000 1.064 14 I CA 2.816 64.094 61.300 -0.036 0.000 1.320 14 I CB -2.393 35.557 38.000 -0.084 0.000 1.028 14 I HN 0.845 nan 8.210 nan 0.000 0.406 15 G N 1.269 109.981 108.800 -0.147 0.000 2.545 15 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 15 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 15 G C 1.867 176.646 174.900 -0.202 0.000 1.218 15 G CA 1.104 46.090 45.100 -0.191 0.000 0.787 15 G HN 0.397 nan 8.290 nan 0.000 0.571 16 L N -0.395 120.710 121.223 -0.198 0.000 1.957 16 L HA -0.280 4.059 4.340 -0.001 0.000 0.228 16 L C 2.894 179.562 176.870 -0.337 0.000 1.086 16 L CA 2.540 57.202 54.840 -0.298 0.000 0.796 16 L CB -0.535 41.305 42.059 -0.365 0.000 0.900 16 L HN 0.349 nan 8.230 nan 0.000 0.439 17 H N -0.739 118.248 119.070 -0.139 0.000 2.265 17 H HA -0.252 4.304 4.556 -0.000 0.000 0.293 17 H C 2.153 177.372 175.328 -0.183 0.000 1.089 17 H CA 2.140 58.108 56.048 -0.134 0.000 1.244 17 H CB -0.752 28.952 29.762 -0.096 0.000 1.355 17 H HN 0.352 nan 8.280 nan 0.000 0.485 18 L N 1.147 122.290 121.223 -0.134 0.000 2.021 18 L HA -0.223 4.117 4.340 -0.001 0.000 0.215 18 L C 2.585 179.301 176.870 -0.257 0.000 1.074 18 L CA 2.119 56.795 54.840 -0.272 0.000 0.760 18 L CB -1.275 40.478 42.059 -0.511 0.000 0.889 18 L HN 0.268 nan 8.230 nan 0.000 0.433 19 A N -0.632 122.036 122.820 -0.254 0.000 1.842 19 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 19 A C 2.248 179.699 177.584 -0.222 0.000 1.206 19 A CA 3.371 55.260 52.037 -0.246 0.000 0.630 19 A CB -1.528 17.317 19.000 -0.258 0.000 0.839 19 A HN 0.594 nan 8.150 nan 0.000 0.447 20 V N -1.274 118.512 119.914 -0.214 0.000 2.720 20 V HA -0.193 3.927 4.120 -0.001 0.000 0.256 20 V C 2.361 178.389 176.094 -0.109 0.000 1.082 20 V CA 2.400 64.601 62.300 -0.166 0.000 1.101 20 V CB -1.272 30.448 31.823 -0.172 0.000 0.693 20 V HN 0.589 nan 8.190 nan 0.000 0.479 21 R N 1.324 121.759 120.500 -0.107 0.000 2.070 21 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 21 R C 2.083 178.321 176.300 -0.104 0.000 1.138 21 R CA 2.158 58.211 56.100 -0.079 0.000 0.936 21 R CB -1.021 29.226 30.300 -0.089 0.000 0.839 21 R HN 0.505 nan 8.270 nan 0.000 0.429 22 L N 0.414 121.505 121.223 -0.221 0.000 1.971 22 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 22 L C 2.694 179.515 176.870 -0.083 0.000 1.072 22 L CA 1.863 56.483 54.840 -0.368 0.000 0.758 22 L CB -0.847 40.822 42.059 -0.649 0.000 0.889 22 L HN 0.432 nan 8.230 nan 0.000 0.433 23 A N -0.079 122.692 122.820 -0.081 0.000 1.978 23 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 23 A C 2.477 180.084 177.584 0.038 0.000 1.170 23 A CA 2.193 54.229 52.037 -0.003 0.000 0.636 23 A CB -0.732 18.233 19.000 -0.058 0.000 0.810 23 A HN 0.571 nan 8.150 nan 0.000 0.448 24 S N -0.310 115.399 115.700 0.014 0.000 2.470 24 S HA -0.004 4.466 4.470 -0.001 0.000 0.225 24 S C 0.623 175.262 174.600 0.066 0.000 1.006 24 S CA 0.394 58.614 58.200 0.033 0.000 0.934 24 S CB -0.737 62.469 63.200 0.011 0.000 0.778 24 S HN 0.597 nan 8.310 nan 0.000 0.517 25 D N 3.934 124.397 120.400 0.106 0.000 2.877 25 D HA -0.019 4.620 4.640 -0.001 0.000 0.220 25 D C -1.117 175.251 176.300 0.113 0.000 1.089 25 D CA -0.589 53.504 54.000 0.155 0.000 0.811 25 D CB 0.751 41.781 40.800 0.382 0.000 1.162 25 D HN 0.084 nan 8.370 nan 0.000 0.513 26 P HA -0.174 nan 4.420 nan 0.000 0.216 26 P C 0.924 178.238 177.300 0.024 0.000 1.150 26 P CA 1.135 64.260 63.100 0.042 0.000 0.837 26 P CB -0.200 31.520 31.700 0.033 0.000 0.786 27 S N -1.304 114.405 115.700 0.016 0.000 2.660 27 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 27 S C 0.972 175.529 174.600 -0.072 0.000 0.966 27 S CA 0.007 58.188 58.200 -0.032 0.000 0.940 27 S CB -1.288 61.881 63.200 -0.051 0.000 0.773 27 S HN 0.158 nan 8.310 nan 0.000 0.535 28 Q N 0.530 120.307 119.800 -0.038 0.000 2.378 28 Q HA -0.221 4.119 4.340 -0.001 0.000 0.296 28 Q C 1.013 176.929 176.000 -0.140 0.000 1.209 28 Q CA 0.627 56.405 55.803 -0.042 0.000 0.910 28 Q CB -1.912 26.814 28.738 -0.021 0.000 1.240 28 Q HN 0.757 nan 8.270 nan 0.000 0.499 29 S N -0.776 114.713 115.700 -0.352 0.000 2.345 29 S HA -0.022 4.448 4.470 -0.001 0.000 0.219 29 S C 0.496 174.729 174.600 -0.612 0.000 1.031 29 S CA 1.067 58.879 58.200 -0.646 0.000 0.984 29 S CB 0.045 62.548 63.200 -1.161 0.000 0.874 29 S HN 0.430 nan 8.310 nan 0.000 0.451 30 F N 1.693 121.640 119.950 -0.005 0.000 2.440 30 F HA 0.687 5.214 4.527 -0.001 0.000 0.328 30 F C -0.079 175.710 175.800 -0.018 0.000 1.070 30 F CA -1.707 56.290 58.000 -0.005 0.000 1.011 30 F CB 0.636 39.629 39.000 -0.012 0.000 1.226 30 F HN -0.179 nan 8.300 nan 0.000 0.491 31 K N 0.743 121.253 120.400 0.184 0.000 2.358 31 K HA 0.657 4.976 4.320 -0.001 0.000 0.260 31 K C -1.985 174.637 176.600 0.037 0.000 0.956 31 K CA -0.429 55.893 56.287 0.059 0.000 0.834 31 K CB 1.566 34.066 32.500 0.000 0.000 1.102 31 K HN 0.544 nan 8.250 nan 0.000 0.431 32 V N 5.725 125.610 119.914 -0.049 0.000 2.370 32 V HA 0.301 4.421 4.120 -0.001 0.000 0.279 32 V C -1.035 174.974 176.094 -0.141 0.000 1.029 32 V CA -0.606 61.654 62.300 -0.067 0.000 0.870 32 V CB 0.584 32.345 31.823 -0.103 0.000 0.984 32 V HN 0.707 nan 8.190 nan 0.000 0.451 33 Y N 3.552 123.829 120.300 -0.039 0.000 2.676 33 Y HA 0.550 5.100 4.550 -0.001 0.000 0.338 33 Y C 0.805 176.659 175.900 -0.076 0.000 1.057 33 Y CA -0.425 57.658 58.100 -0.029 0.000 1.314 33 Y CB 1.041 39.500 38.460 -0.001 0.000 1.164 33 Y HN 0.691 nan 8.280 nan 0.000 0.509 34 A N 2.965 125.783 122.820 -0.005 0.000 2.376 34 A HA 0.394 4.713 4.320 -0.001 0.000 0.298 34 A C 0.494 178.066 177.584 -0.020 0.000 1.271 34 A CA -0.286 51.701 52.037 -0.084 0.000 0.926 34 A CB -0.407 18.464 19.000 -0.214 0.000 1.141 34 A HN 0.615 nan 8.150 nan 0.000 0.539 35 T N 1.270 115.816 114.554 -0.012 0.000 2.859 35 T HA 0.708 5.058 4.350 -0.001 0.000 0.281 35 T C -0.489 174.208 174.700 -0.005 0.000 1.005 35 T CA -0.550 61.561 62.100 0.019 0.000 1.025 35 T CB 0.600 69.491 68.868 0.038 0.000 0.977 35 T HN 0.295 nan 8.240 nan 0.000 0.458 36 L N 2.746 123.978 121.223 0.015 0.000 2.341 36 L HA 0.618 4.958 4.340 -0.001 0.000 0.267 36 L C 1.699 178.585 176.870 0.027 0.000 1.009 36 L CA -0.965 53.882 54.840 0.010 0.000 0.819 36 L CB 1.867 43.932 42.059 0.011 0.000 1.323 36 L HN 0.750 nan 8.230 nan 0.000 0.425 37 R N 0.472 120.987 120.500 0.025 0.000 2.066 37 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 37 R C -0.307 176.013 176.300 0.034 0.000 1.131 37 R CA 1.555 57.674 56.100 0.031 0.000 0.955 37 R CB 0.189 30.508 30.300 0.032 0.000 0.851 37 R HN 0.779 nan 8.270 nan 0.000 0.432 38 D N -0.406 120.013 120.400 0.032 0.000 2.469 38 D HA 0.108 4.748 4.640 -0.001 0.000 0.251 38 D C 0.775 177.100 176.300 0.041 0.000 1.173 38 D CA -0.256 53.765 54.000 0.035 0.000 0.882 38 D CB 1.118 41.936 40.800 0.030 0.000 1.129 38 D HN 0.092 nan 8.370 nan 0.000 0.549 39 L N 2.838 124.091 121.223 0.051 0.000 2.283 39 L HA -0.218 4.122 4.340 -0.001 0.000 0.217 39 L C 2.029 178.939 176.870 0.067 0.000 1.104 39 L CA 1.142 56.023 54.840 0.068 0.000 0.772 39 L CB -0.210 41.894 42.059 0.075 0.000 0.899 39 L HN 0.491 nan 8.230 nan 0.000 0.439 40 K N -0.656 119.774 120.400 0.051 0.000 2.362 40 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 40 K C 1.633 178.262 176.600 0.048 0.000 1.046 40 K CA 1.530 57.844 56.287 0.046 0.000 0.952 40 K CB -0.124 32.396 32.500 0.033 0.000 0.753 40 K HN 0.452 nan 8.250 nan 0.000 0.466 41 T N -1.533 113.049 114.554 0.046 0.000 3.206 41 T HA 0.004 4.354 4.350 -0.001 0.000 0.253 41 T C 1.358 176.083 174.700 0.042 0.000 1.042 41 T CA -0.290 61.833 62.100 0.038 0.000 0.931 41 T CB 0.142 69.026 68.868 0.026 0.000 1.029 41 T HN 0.268 nan 8.240 nan 0.000 0.564 42 Q N 0.506 120.353 119.800 0.078 0.000 2.425 42 Q HA 0.218 4.558 4.340 -0.001 0.000 0.204 42 Q C 2.132 178.231 176.000 0.165 0.000 0.933 42 Q CA 0.603 56.470 55.803 0.107 0.000 0.939 42 Q CB -0.622 28.245 28.738 0.216 0.000 1.044 42 Q HN 0.465 nan 8.270 nan 0.000 0.513 43 G N 1.965 110.852 108.800 0.145 0.000 2.476 43 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 43 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 43 G C 1.589 176.549 174.900 0.100 0.000 1.164 43 G CA 0.654 45.845 45.100 0.152 0.000 0.768 43 G HN 0.224 nan 8.290 nan 0.000 0.560 44 R N -0.457 120.062 120.500 0.031 0.000 2.094 44 R HA -0.049 4.290 4.340 -0.001 0.000 0.239 44 R C 2.473 178.725 176.300 -0.080 0.000 1.137 44 R CA 1.180 57.268 56.100 -0.019 0.000 0.943 44 R CB -0.897 29.381 30.300 -0.038 0.000 0.850 44 R HN 0.344 nan 8.270 nan 0.000 0.433 45 L N 0.319 121.451 121.223 -0.151 0.000 1.990 45 L HA -0.224 4.116 4.340 -0.001 0.000 0.213 45 L C 1.943 178.629 176.870 -0.307 0.000 1.072 45 L CA 2.018 56.671 54.840 -0.312 0.000 0.755 45 L CB -1.208 40.581 42.059 -0.450 0.000 0.889 45 L HN 0.258 nan 8.230 nan 0.000 0.432 46 W N 0.577 121.850 121.300 -0.046 0.000 2.318 46 W HA -0.269 4.391 4.660 -0.001 0.000 0.313 46 W C 2.691 179.189 176.519 -0.034 0.000 1.221 46 W CA 1.587 58.910 57.345 -0.037 0.000 1.266 46 W CB -0.478 28.966 29.460 -0.027 0.000 1.150 46 W HN 0.281 nan 8.180 nan 0.000 0.496 47 E N 0.184 120.466 120.200 0.138 0.000 2.106 47 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 47 E C 2.290 178.907 176.600 0.028 0.000 0.984 47 E CA 1.365 57.812 56.400 0.079 0.000 0.806 47 E CB -0.348 29.383 29.700 0.051 0.000 0.750 47 E HN 0.150 nan 8.360 nan 0.000 0.458 48 A N 1.340 124.143 122.820 -0.029 0.000 1.869 48 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 48 A C 2.469 180.022 177.584 -0.052 0.000 1.203 48 A CA 2.381 54.375 52.037 -0.072 0.000 0.638 48 A CB -1.281 17.614 19.000 -0.174 0.000 0.831 48 A HN 0.425 nan 8.150 nan 0.000 0.450 49 A N -0.589 122.187 122.820 -0.073 0.000 1.917 49 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 49 A C 2.282 179.889 177.584 0.037 0.000 1.182 49 A CA 1.814 53.825 52.037 -0.044 0.000 0.633 49 A CB -0.514 18.427 19.000 -0.098 0.000 0.819 49 A HN 0.597 nan 8.150 nan 0.000 0.448 50 R N -0.853 119.694 120.500 0.078 0.000 2.073 50 R HA 0.004 4.344 4.340 -0.001 0.000 0.229 50 R C 2.527 178.853 176.300 0.043 0.000 1.120 50 R CA 1.063 57.209 56.100 0.076 0.000 0.967 50 R CB -0.538 29.815 30.300 0.087 0.000 0.862 50 R HN 0.498 nan 8.270 nan 0.000 0.436 51 A N 0.930 123.769 122.820 0.033 0.000 1.986 51 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 51 A C 1.773 179.370 177.584 0.021 0.000 1.171 51 A CA 1.434 53.486 52.037 0.024 0.000 0.640 51 A CB -0.158 18.854 19.000 0.019 0.000 0.811 51 A HN 0.146 nan 8.150 nan 0.000 0.451 52 L N -1.970 119.262 121.223 0.016 0.000 2.693 52 L HA 0.474 4.814 4.340 -0.001 0.000 0.235 52 L C 1.163 178.046 176.870 0.020 0.000 1.127 52 L CA 0.892 55.742 54.840 0.015 0.000 0.914 52 L CB -0.065 41.998 42.059 0.008 0.000 1.193 52 L HN 0.620 nan 8.230 nan 0.000 0.502 53 A N -1.103 121.733 122.820 0.028 0.000 2.578 53 A HA -0.232 4.088 4.320 -0.001 0.000 0.298 53 A C 0.649 178.255 177.584 0.036 0.000 1.472 53 A CA 0.407 52.465 52.037 0.035 0.000 0.734 53 A CB -2.799 16.218 19.000 0.029 0.000 1.091 53 A HN 0.334 nan 8.150 nan 0.000 0.426 54 C N 1.938 121.261 119.300 0.039 0.000 2.638 54 C HA 0.453 4.913 4.460 -0.001 0.000 0.410 54 C C -0.917 174.105 174.990 0.053 0.000 1.404 54 C CA -0.580 58.461 59.018 0.037 0.000 1.651 54 C CB -0.615 27.137 27.740 0.020 0.000 2.495 54 C HN 0.722 nan 8.230 nan 0.000 0.606 55 P HA 0.086 nan 4.420 nan 0.000 0.266 55 P C -2.205 175.125 177.300 0.050 0.000 1.193 55 P CA -0.864 62.260 63.100 0.040 0.000 0.770 55 P CB -0.409 31.309 31.700 0.030 0.000 0.836 56 P HA -0.075 nan 4.420 nan 0.000 0.261 56 P C 0.906 178.230 177.300 0.039 0.000 1.183 56 P CA 1.212 64.340 63.100 0.046 0.000 0.761 56 P CB -0.091 31.622 31.700 0.021 0.000 0.785 57 G N 3.017 111.847 108.800 0.049 0.000 2.175 57 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 57 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 57 G C 0.829 175.732 174.900 0.006 0.000 0.982 57 G CA 0.366 45.479 45.100 0.021 0.000 0.641 57 G HN 0.617 nan 8.290 nan 0.000 0.527 58 S N -1.224 114.491 115.700 0.025 0.000 2.575 58 S HA 0.630 5.100 4.470 -0.001 0.000 0.215 58 S C 0.335 174.916 174.600 -0.032 0.000 0.966 58 S CA 0.857 59.062 58.200 0.009 0.000 0.911 58 S CB 0.762 63.982 63.200 0.034 0.000 0.780 58 S HN 1.517 nan 8.310 nan 0.000 0.514 59 L N 0.790 122.000 121.223 -0.020 0.000 2.526 59 L HA 0.569 4.909 4.340 -0.001 0.000 0.263 59 L C -1.946 174.956 176.870 0.053 0.000 0.943 59 L CA -0.256 54.538 54.840 -0.077 0.000 0.859 59 L CB 2.016 43.980 42.059 -0.160 0.000 1.313 59 L HN 0.043 nan 8.230 nan 0.000 0.406 60 E N 2.483 122.649 120.200 -0.056 0.000 2.272 60 E HA 0.538 4.888 4.350 -0.001 0.000 0.269 60 E C -1.049 175.616 176.600 0.109 0.000 0.877 60 E CA -0.775 55.673 56.400 0.080 0.000 0.755 60 E CB 2.291 31.923 29.700 -0.114 0.000 1.192 60 E HN 0.695 nan 8.360 nan 0.000 0.422 61 T N 0.219 114.929 114.554 0.260 0.000 2.936 61 T HA 0.776 5.126 4.350 -0.001 0.000 0.282 61 T C -0.112 174.707 174.700 0.198 0.000 1.003 61 T CA -0.582 61.622 62.100 0.173 0.000 1.005 61 T CB 0.780 69.755 68.868 0.177 0.000 1.097 61 T HN 0.342 nan 8.240 nan 0.000 0.532 62 L N -0.011 121.304 121.223 0.154 0.000 2.491 62 L HA 0.511 4.851 4.340 -0.001 0.000 0.254 62 L C -0.670 176.258 176.870 0.097 0.000 1.048 62 L CA -1.167 53.757 54.840 0.141 0.000 0.855 62 L CB 2.554 44.703 42.059 0.150 0.000 1.466 62 L HN 0.690 nan 8.230 nan 0.000 0.409 63 Q N 1.605 121.454 119.800 0.081 0.000 2.303 63 Q HA 0.620 4.960 4.340 -0.001 0.000 0.257 63 Q C -1.516 174.519 176.000 0.058 0.000 0.941 63 Q CA -0.139 55.701 55.803 0.062 0.000 0.931 63 Q CB 1.307 30.077 28.738 0.054 0.000 1.215 63 Q HN 0.451 nan 8.270 nan 0.000 0.437 64 L N 4.076 125.331 121.223 0.052 0.000 2.457 64 L HA 0.401 4.741 4.340 -0.001 0.000 0.266 64 L C -1.590 175.307 176.870 0.044 0.000 0.979 64 L CA -0.516 54.356 54.840 0.054 0.000 0.857 64 L CB 1.588 43.683 42.059 0.060 0.000 1.213 64 L HN 0.641 nan 8.230 nan 0.000 0.418 65 D N 3.571 123.997 120.400 0.043 0.000 2.412 65 D HA 0.101 4.740 4.640 -0.001 0.000 0.224 65 D C 1.133 177.458 176.300 0.041 0.000 1.093 65 D CA -0.334 53.689 54.000 0.039 0.000 0.850 65 D CB 1.979 42.800 40.800 0.034 0.000 1.046 65 D HN 0.415 nan 8.370 nan 0.000 0.507 66 V N 3.437 123.377 119.914 0.043 0.000 2.828 66 V HA -0.195 3.925 4.120 -0.001 0.000 0.260 66 V C 1.856 177.974 176.094 0.040 0.000 1.101 66 V CA 1.132 63.459 62.300 0.046 0.000 1.123 66 V CB -0.585 31.266 31.823 0.046 0.000 0.704 66 V HN 0.417 nan 8.190 nan 0.000 0.493 67 R N 0.682 121.205 120.500 0.037 0.000 2.115 67 R HA 0.004 4.344 4.340 -0.001 0.000 0.230 67 R C 0.792 177.109 176.300 0.027 0.000 1.111 67 R CA 1.196 57.315 56.100 0.032 0.000 0.976 67 R CB -0.372 29.946 30.300 0.031 0.000 0.870 67 R HN 0.514 nan 8.270 nan 0.000 0.445 68 D N 0.688 121.105 120.400 0.028 0.000 2.411 68 D HA 0.013 4.652 4.640 -0.001 0.000 0.225 68 D C 0.875 177.188 176.300 0.021 0.000 1.156 68 D CA -0.110 53.904 54.000 0.023 0.000 0.874 68 D CB 1.196 42.010 40.800 0.022 0.000 1.034 68 D HN 0.035 nan 8.370 nan 0.000 0.502 69 S N 3.395 119.104 115.700 0.015 0.000 2.465 69 S HA -0.178 4.291 4.470 -0.001 0.000 0.241 69 S C 1.455 176.055 174.600 0.000 0.000 1.000 69 S CA 0.958 59.164 58.200 0.009 0.000 0.964 69 S CB 0.088 63.291 63.200 0.005 0.000 0.763 69 S HN 0.348 nan 8.310 nan 0.000 0.512 70 K N 0.955 121.356 120.400 0.002 0.000 2.166 70 K HA 0.180 4.499 4.320 -0.001 0.000 0.201 70 K C 2.510 179.111 176.600 0.001 0.000 1.052 70 K CA 0.856 57.140 56.287 -0.004 0.000 0.969 70 K CB -0.442 32.057 32.500 -0.001 0.000 0.761 70 K HN 0.354 nan 8.250 nan 0.000 0.459 71 S N 0.533 116.240 115.700 0.013 0.000 2.387 71 S HA -0.145 4.325 4.470 -0.001 0.000 0.230 71 S C 1.907 176.525 174.600 0.030 0.000 1.035 71 S CA 1.487 59.701 58.200 0.023 0.000 1.014 71 S CB -0.268 62.950 63.200 0.030 0.000 0.836 71 S HN 0.081 nan 8.310 nan 0.000 0.466 72 V N 2.244 122.177 119.914 0.031 0.000 2.270 72 V HA -0.085 4.035 4.120 -0.001 0.000 0.245 72 V C 2.956 179.042 176.094 -0.013 0.000 1.043 72 V CA 1.675 64.005 62.300 0.050 0.000 1.014 72 V CB -1.728 30.129 31.823 0.057 0.000 0.645 72 V HN 0.608 nan 8.190 nan 0.000 0.447 73 A N 0.545 123.336 122.820 -0.049 0.000 1.873 73 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 73 A C 2.488 180.027 177.584 -0.076 0.000 1.193 73 A CA 2.893 54.873 52.037 -0.094 0.000 0.629 73 A CB -1.173 17.783 19.000 -0.072 0.000 0.826 73 A HN 0.655 nan 8.150 nan 0.000 0.447 74 A N -0.219 122.582 122.820 -0.032 0.000 1.869 74 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 74 A C 2.596 180.177 177.584 -0.005 0.000 1.203 74 A CA 3.115 55.144 52.037 -0.014 0.000 0.638 74 A CB -1.419 17.584 19.000 0.005 0.000 0.831 74 A HN 1.370 nan 8.150 nan 0.000 0.450 75 A N -0.659 122.174 122.820 0.022 0.000 1.859 75 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 75 A C 2.207 179.798 177.584 0.012 0.000 1.209 75 A CA 2.462 54.529 52.037 0.050 0.000 0.639 75 A CB -0.787 18.284 19.000 0.119 0.000 0.835 75 A HN 0.575 nan 8.150 nan 0.000 0.450 76 R N -0.225 120.263 120.500 -0.019 0.000 2.159 76 R HA -0.271 4.069 4.340 -0.001 0.000 0.252 76 R C 2.085 178.312 176.300 -0.121 0.000 1.144 76 R CA 2.377 58.391 56.100 -0.143 0.000 0.961 76 R CB -0.397 29.617 30.300 -0.477 0.000 0.877 76 R HN 0.791 nan 8.270 nan 0.000 0.444 77 E N -0.790 119.354 120.200 -0.094 0.000 2.204 77 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 77 E C 1.841 178.422 176.600 -0.031 0.000 0.989 77 E CA 0.365 56.729 56.400 -0.061 0.000 0.824 77 E CB -0.001 29.671 29.700 -0.046 0.000 0.756 77 E HN 0.156 nan 8.360 nan 0.000 0.477 78 R N 0.994 121.478 120.500 -0.026 0.000 2.323 78 R HA 0.035 4.375 4.340 -0.001 0.000 0.198 78 R C -0.141 176.146 176.300 -0.021 0.000 0.988 78 R CA 0.206 56.315 56.100 0.014 0.000 1.041 78 R CB 0.136 30.465 30.300 0.048 0.000 0.926 78 R HN 0.021 nan 8.270 nan 0.000 0.476 79 V N 2.194 122.018 119.914 -0.150 0.000 2.338 79 V HA -0.033 4.086 4.120 -0.001 0.000 0.255 79 V C 1.943 178.032 176.094 -0.007 0.000 1.082 79 V CA 0.188 62.312 62.300 -0.295 0.000 0.951 79 V CB 0.753 32.312 31.823 -0.441 0.000 1.102 79 V HN 0.350 nan 8.190 nan 0.000 0.489 80 T N 2.628 117.271 114.554 0.148 0.000 2.653 80 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 80 T C 1.292 176.055 174.700 0.105 0.000 1.035 80 T CA 2.045 64.225 62.100 0.133 0.000 1.154 80 T CB -0.182 68.778 68.868 0.153 0.000 0.862 80 T HN 0.618 nan 8.240 nan 0.000 0.441 81 E N 1.260 121.540 120.200 0.132 0.000 2.515 81 E HA 0.302 4.651 4.350 -0.001 0.000 0.201 81 E C 1.576 178.217 176.600 0.069 0.000 1.071 81 E CA 0.563 57.023 56.400 0.100 0.000 0.880 81 E CB -0.965 28.808 29.700 0.123 0.000 0.828 81 E HN 0.767 nan 8.360 nan 0.000 0.540 82 G N 1.481 110.311 108.800 0.051 0.000 2.249 82 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.273 82 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.273 82 G C -0.035 174.890 174.900 0.041 0.000 1.036 82 G CA 0.808 45.927 45.100 0.031 0.000 0.824 82 G HN 0.445 nan 8.290 nan 0.000 0.504 83 R N -3.152 117.383 120.500 0.060 0.000 2.709 83 R HA 0.680 5.020 4.340 -0.001 0.000 0.270 83 R C -1.645 174.715 176.300 0.098 0.000 1.038 83 R CA -1.107 55.037 56.100 0.074 0.000 0.872 83 R CB 1.220 31.560 30.300 0.066 0.000 1.259 83 R HN 0.445 nan 8.270 nan 0.000 0.473 84 V N 2.205 122.185 119.914 0.111 0.000 2.447 84 V HA 0.181 4.300 4.120 -0.001 0.000 0.292 84 V C -0.257 175.882 176.094 0.074 0.000 1.021 84 V CA -0.590 61.767 62.300 0.095 0.000 0.850 84 V CB 1.494 33.370 31.823 0.089 0.000 1.005 84 V HN 0.860 nan 8.190 nan 0.000 0.426 85 D N 2.791 123.238 120.400 0.078 0.000 2.078 85 D HA -0.039 4.600 4.640 -0.001 0.000 0.193 85 D C 0.569 176.908 176.300 0.065 0.000 0.990 85 D CA 1.674 55.721 54.000 0.078 0.000 0.827 85 D CB 0.404 41.266 40.800 0.103 0.000 0.975 85 D HN 0.350 nan 8.370 nan 0.000 0.451 86 V N 1.224 121.171 119.914 0.055 0.000 2.531 86 V HA 0.320 4.439 4.120 -0.001 0.000 0.301 86 V C -0.544 175.527 176.094 -0.038 0.000 1.034 86 V CA -0.870 61.446 62.300 0.025 0.000 0.865 86 V CB 2.258 34.105 31.823 0.041 0.000 0.995 86 V HN -0.002 nan 8.190 nan 0.000 0.424 87 L N 6.617 127.794 121.223 -0.077 0.000 2.318 87 L HA 0.664 5.003 4.340 -0.001 0.000 0.277 87 L C -0.650 176.143 176.870 -0.129 0.000 1.008 87 L CA -0.031 54.697 54.840 -0.186 0.000 0.846 87 L CB 1.521 43.424 42.059 -0.260 0.000 1.220 87 L HN 0.440 nan 8.230 nan 0.000 0.423 88 V N 4.909 124.744 119.914 -0.131 0.000 2.368 88 V HA 0.192 4.311 4.120 -0.001 0.000 0.266 88 V C 0.002 176.051 176.094 -0.076 0.000 1.045 88 V CA -0.411 61.845 62.300 -0.074 0.000 0.899 88 V CB 0.846 32.594 31.823 -0.124 0.000 1.006 88 V HN 0.856 nan 8.190 nan 0.000 0.470 89 C N 5.159 124.447 119.300 -0.020 0.000 2.322 89 C HA 0.249 4.709 4.460 -0.001 0.000 0.343 89 C C 1.522 176.515 174.990 0.004 0.000 1.190 89 C CA -0.160 58.847 59.018 -0.019 0.000 1.704 89 C CB -1.010 26.725 27.740 -0.008 0.000 2.293 89 C HN 1.009 nan 8.230 nan 0.000 0.523 90 N N 1.301 119.985 118.700 -0.026 0.000 2.325 90 N HA 0.181 4.920 4.740 -0.001 0.000 0.220 90 N C 0.710 176.215 175.510 -0.008 0.000 1.176 90 N CA 0.090 53.124 53.050 -0.026 0.000 0.861 90 N CB 0.140 38.568 38.487 -0.098 0.000 1.230 90 N HN 0.720 nan 8.380 nan 0.000 0.479 91 A N 0.285 123.107 122.820 0.005 0.000 2.567 91 A HA 0.501 4.820 4.320 -0.001 0.000 0.240 91 A C 0.642 178.275 177.584 0.081 0.000 1.053 91 A CA 0.841 52.903 52.037 0.041 0.000 0.755 91 A CB -0.492 18.533 19.000 0.043 0.000 0.978 91 A HN 0.347 nan 8.150 nan 0.000 0.507 92 G N 0.321 109.208 108.800 0.145 0.000 2.725 92 G HA2 0.627 4.587 3.960 -0.001 0.000 0.288 92 G HA3 0.627 4.587 3.960 -0.001 0.000 0.288 92 G C -1.309 173.825 174.900 0.390 0.000 1.399 92 G CA -0.725 44.532 45.100 0.262 0.000 0.859 92 G HN 0.759 nan 8.290 nan 0.000 0.479 93 L N -0.150 121.347 121.223 0.457 0.000 2.472 93 L HA 0.651 4.991 4.340 -0.001 0.000 0.260 93 L C 0.564 177.569 176.870 0.224 0.000 0.963 93 L CA -0.910 54.083 54.840 0.256 0.000 0.829 93 L CB 2.385 44.525 42.059 0.135 0.000 1.348 93 L HN 0.831 nan 8.230 nan 0.000 0.408 94 G N 1.280 109.898 108.800 -0.303 0.000 2.613 94 G HA2 0.718 4.678 3.960 -0.001 0.000 0.303 94 G HA3 0.718 4.678 3.960 -0.001 0.000 0.303 94 G C -1.505 173.292 174.900 -0.171 0.000 1.312 94 G CA -0.392 44.428 45.100 -0.466 0.000 1.036 94 G HN 0.348 nan 8.290 nan 0.000 0.513 95 L N -0.258 120.887 121.223 -0.130 0.000 2.929 95 L HA 0.374 4.714 4.340 -0.001 0.000 0.246 95 L C -1.731 175.141 176.870 0.004 0.000 0.960 95 L CA -0.556 54.271 54.840 -0.022 0.000 1.056 95 L CB 1.244 43.342 42.059 0.066 0.000 1.437 95 L HN 0.484 nan 8.230 nan 0.000 0.514 96 L N 4.143 125.363 121.223 -0.005 0.000 2.296 96 L HA 1.046 5.385 4.340 -0.001 0.000 0.286 96 L C 0.168 177.055 176.870 0.029 0.000 1.023 96 L CA 0.546 55.424 54.840 0.064 0.000 0.812 96 L CB 1.367 43.493 42.059 0.112 0.000 1.223 96 L HN 0.758 nan 8.230 nan 0.000 0.421 97 G N 4.025 112.811 108.800 -0.023 0.000 2.352 97 G HA2 0.221 4.180 3.960 -0.001 0.000 0.305 97 G HA3 0.221 4.180 3.960 -0.001 0.000 0.305 97 G C -3.308 171.520 174.900 -0.120 0.000 1.537 97 G CA -0.968 43.948 45.100 -0.308 0.000 0.959 97 G HN 0.406 nan 8.290 nan 0.000 0.668 98 P HA 0.182 nan 4.420 nan 0.000 0.262 98 P C 1.439 178.728 177.300 -0.019 0.000 1.199 98 P CA -0.374 62.750 63.100 0.040 0.000 0.763 98 P CB 0.959 32.682 31.700 0.038 0.000 0.790 99 L N 4.761 125.963 121.223 -0.035 0.000 2.040 99 L HA -0.283 4.056 4.340 -0.001 0.000 0.228 99 L C 2.028 178.884 176.870 -0.023 0.000 1.092 99 L CA 2.169 56.986 54.840 -0.038 0.000 0.805 99 L CB -0.863 41.162 42.059 -0.055 0.000 0.905 99 L HN 0.499 nan 8.230 nan 0.000 0.443 100 E N -0.754 119.438 120.200 -0.014 0.000 2.515 100 E HA -0.099 4.251 4.350 -0.001 0.000 0.201 100 E C 1.321 177.920 176.600 -0.002 0.000 1.071 100 E CA 0.870 57.268 56.400 -0.004 0.000 0.880 100 E CB -0.176 29.527 29.700 0.006 0.000 0.828 100 E HN 0.616 nan 8.360 nan 0.000 0.540 101 A N 0.858 123.671 122.820 -0.012 0.000 2.431 101 A HA 0.305 4.625 4.320 -0.001 0.000 0.239 101 A C 0.797 178.369 177.584 -0.020 0.000 1.230 101 A CA -0.454 51.574 52.037 -0.015 0.000 0.928 101 A CB 0.138 19.118 19.000 -0.032 0.000 1.006 101 A HN 0.139 nan 8.150 nan 0.000 0.520 102 L N 0.711 121.923 121.223 -0.019 0.000 2.326 102 L HA 0.494 4.833 4.340 -0.001 0.000 0.278 102 L C 1.064 177.932 176.870 -0.003 0.000 1.092 102 L CA -0.549 54.284 54.840 -0.013 0.000 0.810 102 L CB 1.010 43.065 42.059 -0.008 0.000 1.153 102 L HN 0.273 nan 8.230 nan 0.000 0.439 103 G N 0.856 109.657 108.800 0.000 0.000 2.483 103 G HA2 0.049 4.008 3.960 -0.001 0.000 0.248 103 G HA3 0.049 4.008 3.960 -0.001 0.000 0.248 103 G C 0.562 175.466 174.900 0.006 0.000 1.248 103 G CA -0.326 44.777 45.100 0.004 0.000 0.838 103 G HN 0.886 nan 8.290 nan 0.000 0.566 104 E N 0.799 121.002 120.200 0.006 0.000 2.118 104 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 104 E C 1.549 178.155 176.600 0.010 0.000 0.992 104 E CA 1.475 57.879 56.400 0.007 0.000 0.804 104 E CB 0.109 29.812 29.700 0.006 0.000 0.741 104 E HN 0.696 nan 8.360 nan 0.000 0.458 105 D N -0.665 119.742 120.400 0.010 0.000 2.144 105 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 105 D C 1.731 178.040 176.300 0.016 0.000 0.984 105 D CA 1.343 55.350 54.000 0.012 0.000 0.834 105 D CB 0.038 40.844 40.800 0.011 0.000 0.955 105 D HN 0.251 nan 8.370 nan 0.000 0.465 106 A N -0.268 122.561 122.820 0.015 0.000 1.897 106 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 106 A C 2.345 179.944 177.584 0.026 0.000 1.181 106 A CA 1.043 53.091 52.037 0.018 0.000 0.620 106 A CB -0.667 18.340 19.000 0.012 0.000 0.821 106 A HN 0.153 nan 8.150 nan 0.000 0.443 107 V N -0.003 119.924 119.914 0.022 0.000 2.343 107 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 107 V C 3.014 179.126 176.094 0.029 0.000 1.051 107 V CA 1.935 64.251 62.300 0.027 0.000 1.036 107 V CB -1.281 30.553 31.823 0.018 0.000 0.654 107 V HN 0.590 nan 8.190 nan 0.000 0.451 108 A N 0.236 123.070 122.820 0.023 0.000 1.930 108 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 108 A C 2.445 180.047 177.584 0.030 0.000 1.175 108 A CA 2.019 54.070 52.037 0.024 0.000 0.627 108 A CB -0.546 18.465 19.000 0.018 0.000 0.815 108 A HN 0.569 nan 8.150 nan 0.000 0.443 109 S N -0.190 115.529 115.700 0.032 0.000 2.371 109 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 109 S C 1.823 176.455 174.600 0.053 0.000 1.029 109 S CA 1.098 59.321 58.200 0.038 0.000 0.978 109 S CB -0.676 62.545 63.200 0.035 0.000 0.833 109 S HN 0.286 nan 8.310 nan 0.000 0.466 110 V N 2.789 122.740 119.914 0.062 0.000 2.231 110 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 110 V C 2.327 178.469 176.094 0.080 0.000 1.058 110 V CA 1.869 64.224 62.300 0.092 0.000 1.022 110 V CB -0.807 31.082 31.823 0.110 0.000 0.640 110 V HN 0.449 nan 8.190 nan 0.000 0.445 111 L N -0.282 120.976 121.223 0.058 0.000 2.131 111 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 111 L C 2.340 179.234 176.870 0.040 0.000 1.092 111 L CA 1.750 56.617 54.840 0.045 0.000 0.759 111 L CB -0.690 41.388 42.059 0.032 0.000 0.903 111 L HN 0.444 nan 8.230 nan 0.000 0.435 112 D N -0.129 120.295 120.400 0.040 0.000 2.078 112 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 112 D C 2.145 178.471 176.300 0.043 0.000 0.990 112 D CA 1.228 55.249 54.000 0.036 0.000 0.827 112 D CB 0.108 40.929 40.800 0.034 0.000 0.975 112 D HN -0.024 nan 8.370 nan 0.000 0.451 113 V N 0.838 120.784 119.914 0.055 0.000 2.239 113 V HA -0.195 3.924 4.120 -0.001 0.000 0.242 113 V C 2.124 178.259 176.094 0.068 0.000 1.038 113 V CA 1.836 64.174 62.300 0.064 0.000 1.002 113 V CB -0.653 31.217 31.823 0.079 0.000 0.641 113 V HN 0.229 nan 8.190 nan 0.000 0.449 114 N N 0.597 119.347 118.700 0.082 0.000 2.039 114 N HA -0.133 4.607 4.740 -0.001 0.000 0.193 114 N C 1.661 177.197 175.510 0.044 0.000 1.044 114 N CA 1.991 55.086 53.050 0.075 0.000 0.847 114 N CB -0.875 37.669 38.487 0.094 0.000 1.030 114 N HN 0.414 nan 8.380 nan 0.000 0.422 115 V N 0.474 120.410 119.914 0.037 0.000 2.341 115 V HA -0.021 4.098 4.120 -0.001 0.000 0.240 115 V C 2.504 178.612 176.094 0.024 0.000 1.035 115 V CA 0.816 63.131 62.300 0.024 0.000 1.033 115 V CB -0.861 30.974 31.823 0.019 0.000 0.678 115 V HN 0.018 nan 8.190 nan 0.000 0.464 116 V N 1.814 121.744 119.914 0.026 0.000 2.469 116 V HA -0.173 3.947 4.120 -0.001 0.000 0.251 116 V C 2.736 178.847 176.094 0.028 0.000 1.064 116 V CA 2.162 64.476 62.300 0.024 0.000 1.066 116 V CB -1.695 30.141 31.823 0.023 0.000 0.667 116 V HN 0.611 nan 8.190 nan 0.000 0.461 117 G N 0.051 108.872 108.800 0.034 0.000 2.442 117 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 117 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 117 G C 1.624 176.546 174.900 0.037 0.000 1.141 117 G CA 1.659 46.782 45.100 0.039 0.000 0.763 117 G HN 0.523 nan 8.290 nan 0.000 0.554 118 T N 0.370 114.942 114.554 0.030 0.000 3.014 118 T HA 0.049 4.399 4.350 -0.001 0.000 0.263 118 T C 2.508 177.224 174.700 0.026 0.000 1.078 118 T CA 0.715 62.830 62.100 0.024 0.000 1.135 118 T CB 0.108 68.984 68.868 0.013 0.000 0.895 118 T HN 0.083 nan 8.240 nan 0.000 0.480 119 V N 1.550 121.478 119.914 0.023 0.000 2.307 119 V HA -0.113 4.006 4.120 -0.001 0.000 0.245 119 V C 2.667 178.776 176.094 0.026 0.000 1.045 119 V CA 1.556 63.867 62.300 0.019 0.000 1.024 119 V CB -0.518 31.313 31.823 0.013 0.000 0.651 119 V HN 0.304 nan 8.190 nan 0.000 0.449 120 R N -1.236 119.283 120.500 0.032 0.000 2.096 120 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 120 R C 2.345 178.686 176.300 0.068 0.000 1.127 120 R CA 1.374 57.496 56.100 0.037 0.000 0.968 120 R CB -0.251 30.071 30.300 0.036 0.000 0.861 120 R HN 0.318 nan 8.270 nan 0.000 0.440 121 M N 0.446 120.099 119.600 0.088 0.000 2.066 121 M HA -0.151 4.328 4.480 -0.001 0.000 0.259 121 M C 2.203 178.617 176.300 0.190 0.000 1.074 121 M CA 1.633 57.024 55.300 0.153 0.000 1.114 121 M CB -0.925 31.724 32.600 0.082 0.000 1.306 121 M HN 0.142 nan 8.290 nan 0.000 0.411 122 L N -0.609 120.674 121.223 0.099 0.000 2.127 122 L HA -0.276 4.064 4.340 -0.001 0.000 0.211 122 L C 2.491 179.399 176.870 0.063 0.000 1.089 122 L CA 1.193 56.080 54.840 0.078 0.000 0.757 122 L CB -0.524 41.551 42.059 0.027 0.000 0.899 122 L HN 0.467 nan 8.230 nan 0.000 0.434 123 Q N -0.748 119.077 119.800 0.042 0.000 2.079 123 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 123 Q C 2.437 178.430 176.000 -0.011 0.000 0.974 123 Q CA 1.574 57.381 55.803 0.007 0.000 0.840 123 Q CB -0.166 28.571 28.738 -0.002 0.000 0.898 123 Q HN 0.577 nan 8.270 nan 0.000 0.430 124 A N -0.327 122.488 122.820 -0.008 0.000 1.930 124 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 124 A C 1.517 178.960 177.584 -0.234 0.000 1.175 124 A CA 1.185 53.128 52.037 -0.157 0.000 0.627 124 A CB -0.368 18.474 19.000 -0.263 0.000 0.815 124 A HN 0.341 nan 8.150 nan 0.000 0.443 125 F N -1.277 118.652 119.950 -0.034 0.000 2.622 125 F HA 0.263 4.790 4.527 -0.000 0.000 0.288 125 F C 1.912 177.689 175.800 -0.038 0.000 1.120 125 F CA -0.018 57.961 58.000 -0.035 0.000 1.423 125 F CB -0.093 38.887 39.000 -0.034 0.000 1.127 125 F HN 0.045 nan 8.300 nan 0.000 0.588 126 L N 0.535 121.823 121.223 0.108 0.000 2.012 126 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 126 L C -0.409 176.453 176.870 -0.012 0.000 1.073 126 L CA 1.777 56.629 54.840 0.021 0.000 0.748 126 L CB -1.574 40.464 42.059 -0.035 0.000 0.891 126 L HN 0.045 nan 8.230 nan 0.000 0.431 127 P HA -0.237 nan 4.420 nan 0.000 0.216 127 P C 0.992 178.296 177.300 0.007 0.000 1.167 127 P CA 1.859 64.948 63.100 -0.020 0.000 0.914 127 P CB 0.045 31.729 31.700 -0.027 0.000 0.793 128 D N -1.734 118.671 120.400 0.009 0.000 2.117 128 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 128 D C 1.867 178.192 176.300 0.042 0.000 0.987 128 D CA 1.291 55.305 54.000 0.023 0.000 0.829 128 D CB -0.365 40.444 40.800 0.014 0.000 0.961 128 D HN 0.088 nan 8.370 nan 0.000 0.460 129 M N -0.109 119.519 119.600 0.046 0.000 2.086 129 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 129 M C 2.114 178.447 176.300 0.054 0.000 1.067 129 M CA 1.271 56.596 55.300 0.042 0.000 1.116 129 M CB -0.410 32.208 32.600 0.030 0.000 1.348 129 M HN -0.148 nan 8.290 nan 0.000 0.407 130 K N 0.326 120.753 120.400 0.046 0.000 2.034 130 K HA -0.190 4.130 4.320 -0.001 0.000 0.214 130 K C 2.222 178.948 176.600 0.209 0.000 1.051 130 K CA 1.654 58.040 56.287 0.166 0.000 0.931 130 K CB -0.272 32.260 32.500 0.053 0.000 0.715 130 K HN 0.081 nan 8.250 nan 0.000 0.446 131 R N 1.008 121.585 120.500 0.127 0.000 2.122 131 R HA -0.120 4.220 4.340 -0.001 0.000 0.236 131 R C 2.074 178.416 176.300 0.069 0.000 1.129 131 R CA 1.662 57.815 56.100 0.089 0.000 0.925 131 R CB -0.666 29.666 30.300 0.053 0.000 0.850 131 R HN 0.236 nan 8.270 nan 0.000 0.431 132 R N -0.834 119.701 120.500 0.058 0.000 2.241 132 R HA -0.020 4.320 4.340 -0.001 0.000 0.224 132 R C 1.140 177.468 176.300 0.046 0.000 1.101 132 R CA 0.979 57.107 56.100 0.045 0.000 0.995 132 R CB -0.284 30.041 30.300 0.042 0.000 0.870 132 R HN 0.568 nan 8.270 nan 0.000 0.463 133 G N 1.304 110.145 108.800 0.069 0.000 2.168 133 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 133 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 133 G C -0.071 174.848 174.900 0.031 0.000 0.997 133 G CA 0.675 45.814 45.100 0.065 0.000 0.708 133 G HN 0.487 nan 8.290 nan 0.000 0.520 134 S N -1.502 114.212 115.700 0.024 0.000 2.546 134 S HA 0.984 5.453 4.470 -0.001 0.000 0.274 134 S C -0.172 174.431 174.600 0.005 0.000 1.121 134 S CA 0.100 58.305 58.200 0.009 0.000 0.887 134 S CB 2.672 65.894 63.200 0.037 0.000 1.094 134 S HN 2.166 nan 8.310 nan 0.000 0.474 135 G N 1.071 109.866 108.800 -0.008 0.000 2.376 135 G HA2 0.472 4.431 3.960 -0.001 0.000 0.302 135 G HA3 0.472 4.431 3.960 -0.001 0.000 0.302 135 G C -2.083 172.825 174.900 0.012 0.000 1.586 135 G CA -1.054 44.053 45.100 0.012 0.000 0.907 135 G HN 0.707 nan 8.290 nan 0.000 0.655 136 R N 0.003 120.528 120.500 0.043 0.000 2.538 136 R HA 0.609 4.949 4.340 -0.001 0.000 0.292 136 R C -1.144 175.176 176.300 0.033 0.000 1.008 136 R CA -0.788 55.352 56.100 0.067 0.000 0.896 136 R CB 2.680 33.035 30.300 0.092 0.000 1.187 136 R HN 0.390 nan 8.270 nan 0.000 0.440 137 V N 5.313 125.246 119.914 0.031 0.000 2.384 137 V HA 0.467 4.587 4.120 -0.001 0.000 0.287 137 V C -0.188 175.920 176.094 0.022 0.000 1.020 137 V CA -0.697 61.609 62.300 0.009 0.000 0.850 137 V CB 1.747 33.570 31.823 0.000 0.000 0.987 137 V HN 0.547 nan 8.190 nan 0.000 0.436 138 L N 5.216 126.458 121.223 0.032 0.000 2.329 138 L HA 0.754 5.094 4.340 -0.001 0.000 0.279 138 L C -0.881 176.039 176.870 0.083 0.000 1.014 138 L CA -0.804 54.074 54.840 0.065 0.000 0.814 138 L CB 2.219 44.370 42.059 0.154 0.000 1.257 138 L HN 0.351 nan 8.230 nan 0.000 0.424 139 V N 1.077 121.013 119.914 0.036 0.000 2.524 139 V HA 0.204 4.324 4.120 -0.001 0.000 0.297 139 V C -0.094 175.999 176.094 -0.001 0.000 1.035 139 V CA -0.624 61.694 62.300 0.030 0.000 0.867 139 V CB 2.179 33.995 31.823 -0.011 0.000 1.004 139 V HN 0.767 nan 8.190 nan 0.000 0.426 140 T N 4.688 119.291 114.554 0.083 0.000 2.765 140 T HA 0.299 4.648 4.350 -0.001 0.000 0.284 140 T C 0.828 175.498 174.700 -0.050 0.000 0.946 140 T CA 0.547 62.685 62.100 0.063 0.000 1.185 140 T CB 0.601 69.540 68.868 0.119 0.000 0.887 140 T HN 0.903 nan 8.240 nan 0.000 0.532 141 G N 1.864 110.585 108.800 -0.130 0.000 2.535 141 G HA2 0.552 4.512 3.960 -0.001 0.000 0.282 141 G HA3 0.552 4.512 3.960 -0.001 0.000 0.282 141 G C -0.421 174.404 174.900 -0.125 0.000 1.350 141 G CA -0.580 44.424 45.100 -0.160 0.000 1.039 141 G HN 0.756 nan 8.290 nan 0.000 0.509 142 S N -2.693 112.931 115.700 -0.128 0.000 2.537 142 S HA 0.233 4.703 4.470 -0.001 0.000 0.271 142 S C 0.659 175.204 174.600 -0.091 0.000 1.148 142 S CA 0.088 58.250 58.200 -0.063 0.000 0.868 142 S CB 1.551 64.775 63.200 0.041 0.000 1.115 142 S HN 1.115 nan 8.310 nan 0.000 0.461 143 V N 4.439 124.282 119.914 -0.119 0.000 2.490 143 V HA 0.074 4.194 4.120 -0.001 0.000 0.250 143 V C 2.054 178.137 176.094 -0.019 0.000 1.061 143 V CA 2.909 65.124 62.300 -0.142 0.000 1.064 143 V CB -0.996 30.572 31.823 -0.425 0.000 0.670 143 V HN 1.077 nan 8.190 nan 0.000 0.461 144 G N -0.723 108.125 108.800 0.080 0.000 2.653 144 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.212 144 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.212 144 G C 1.225 176.214 174.900 0.148 0.000 1.138 144 G CA 0.631 45.851 45.100 0.200 0.000 0.782 144 G HN 0.739 nan 8.290 nan 0.000 0.535 145 G N -0.311 108.421 108.800 -0.114 0.000 2.921 145 G HA2 0.251 4.210 3.960 -0.001 0.000 0.213 145 G HA3 0.251 4.210 3.960 -0.001 0.000 0.213 145 G C 1.427 175.717 174.900 -1.017 0.000 1.143 145 G CA -0.011 44.841 45.100 -0.415 0.000 0.764 145 G HN 0.403 nan 8.290 nan 0.000 0.542 146 L N -0.370 120.501 121.223 -0.586 0.000 2.445 146 L HA 0.478 4.818 4.340 -0.001 0.000 0.207 146 L C 1.037 177.726 176.870 -0.301 0.000 1.053 146 L CA 0.248 54.806 54.840 -0.471 0.000 0.841 146 L CB 0.034 42.000 42.059 -0.155 0.000 1.074 146 L HN 0.237 nan 8.230 nan 0.000 0.479 147 M N -0.257 119.338 119.600 -0.008 0.000 2.501 147 M HA 0.612 5.092 4.480 -0.001 0.000 0.293 147 M C -0.511 176.034 176.300 0.408 0.000 1.192 147 M CA -0.549 54.828 55.300 0.130 0.000 0.886 147 M CB 2.023 34.627 32.600 0.007 0.000 1.710 147 M HN -0.061 nan 8.290 nan 0.000 0.457 148 G N 3.398 112.408 108.800 0.350 0.000 2.406 148 G HA2 0.533 4.493 3.960 -0.001 0.000 0.251 148 G HA3 0.533 4.493 3.960 -0.001 0.000 0.251 148 G C -1.001 174.125 174.900 0.377 0.000 1.271 148 G CA -0.640 44.637 45.100 0.294 0.000 0.859 148 G HN 0.733 nan 8.290 nan 0.000 0.540 149 L N 4.562 125.954 121.223 0.282 0.000 2.343 149 L HA 0.322 4.662 4.340 -0.001 0.000 0.278 149 L C -1.979 174.994 176.870 0.172 0.000 0.996 149 L CA -2.115 52.899 54.840 0.291 0.000 0.831 149 L CB 2.506 44.774 42.059 0.349 0.000 1.232 149 L HN 0.377 nan 8.230 nan 0.000 0.413 150 P HA -0.084 nan 4.420 nan 0.000 0.263 150 P C 0.015 177.251 177.300 -0.107 0.000 1.168 150 P CA 0.328 63.446 63.100 0.030 0.000 0.759 150 P CB 0.202 32.096 31.700 0.323 0.000 0.782 151 F N 0.574 120.436 119.950 -0.146 0.000 2.953 151 F HA -0.233 4.294 4.527 -0.001 0.000 0.292 151 F C 0.482 176.194 175.800 -0.147 0.000 0.747 151 F CA 1.188 59.062 58.000 -0.211 0.000 1.222 151 F CB -2.751 36.011 39.000 -0.395 0.000 1.457 151 F HN 0.387 nan 8.300 nan 0.000 0.383 152 N N -0.904 117.834 118.700 0.064 0.000 2.387 152 N HA 0.183 4.923 4.740 -0.001 0.000 0.259 152 N C 0.543 176.149 175.510 0.160 0.000 1.369 152 N CA 0.183 53.329 53.050 0.159 0.000 0.867 152 N CB 0.308 38.961 38.487 0.276 0.000 1.341 152 N HN 0.248 nan 8.380 nan 0.000 0.495 153 D N 0.124 120.559 120.400 0.057 0.000 2.137 153 D HA -0.226 4.413 4.640 -0.001 0.000 0.189 153 D C 1.712 178.029 176.300 0.027 0.000 0.998 153 D CA 1.303 55.305 54.000 0.004 0.000 0.839 153 D CB -0.421 40.354 40.800 -0.043 0.000 0.962 153 D HN -0.018 nan 8.370 nan 0.000 0.446 154 V N -0.164 119.781 119.914 0.052 0.000 2.287 154 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 154 V C 2.211 178.375 176.094 0.115 0.000 1.053 154 V CA 1.843 64.181 62.300 0.062 0.000 1.027 154 V CB -0.900 30.958 31.823 0.058 0.000 0.646 154 V HN 0.231 nan 8.190 nan 0.000 0.447 155 Y N 0.391 120.728 120.300 0.061 0.000 2.128 155 Y HA -0.313 4.237 4.550 -0.001 0.000 0.284 155 Y C 2.616 178.594 175.900 0.130 0.000 1.154 155 Y CA 1.695 59.860 58.100 0.108 0.000 1.149 155 Y CB -0.881 37.660 38.460 0.136 0.000 0.976 155 Y HN 0.228 nan 8.280 nan 0.000 0.505 156 C N 0.316 119.664 119.300 0.080 0.000 2.413 156 C HA -0.182 4.277 4.460 -0.001 0.000 0.277 156 C C 3.066 178.057 174.990 0.002 0.000 1.265 156 C CA 1.302 60.339 59.018 0.032 0.000 1.752 156 C CB -1.839 25.942 27.740 0.069 0.000 1.998 156 C HN 0.743 nan 8.230 nan 0.000 0.489 157 A N 0.726 123.515 122.820 -0.052 0.000 1.969 157 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 157 A C 2.276 179.876 177.584 0.027 0.000 1.169 157 A CA 2.186 54.202 52.037 -0.035 0.000 0.635 157 A CB -0.679 18.292 19.000 -0.048 0.000 0.810 157 A HN 0.716 nan 8.150 nan 0.000 0.445 158 S N -0.520 115.170 115.700 -0.017 0.000 2.371 158 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 158 S C 1.895 176.460 174.600 -0.058 0.000 1.029 158 S CA 1.249 59.434 58.200 -0.025 0.000 0.978 158 S CB -0.216 62.974 63.200 -0.016 0.000 0.833 158 S HN 0.305 nan 8.310 nan 0.000 0.466 159 K N 1.146 121.448 120.400 -0.162 0.000 2.026 159 K HA 0.178 4.498 4.320 -0.001 0.000 0.208 159 K C 1.674 178.260 176.600 -0.024 0.000 1.048 159 K CA 1.010 57.200 56.287 -0.161 0.000 0.929 159 K CB -1.180 31.119 32.500 -0.335 0.000 0.713 159 K HN 0.454 nan 8.250 nan 0.000 0.439 160 F N 1.215 121.087 119.950 -0.130 0.000 2.126 160 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 160 F C 2.295 178.056 175.800 -0.066 0.000 1.096 160 F CA 1.381 59.332 58.000 -0.082 0.000 1.255 160 F CB -0.790 38.172 39.000 -0.064 0.000 0.997 160 F HN 0.028 nan 8.300 nan 0.000 0.479 161 A N -0.224 122.672 122.820 0.127 0.000 1.978 161 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 161 A C 2.260 179.852 177.584 0.014 0.000 1.170 161 A CA 1.480 53.551 52.037 0.056 0.000 0.636 161 A CB -1.121 17.899 19.000 0.033 0.000 0.810 161 A HN 0.433 nan 8.150 nan 0.000 0.448 162 L N -0.565 120.651 121.223 -0.011 0.000 2.275 162 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 162 L C 2.203 179.042 176.870 -0.053 0.000 1.119 162 L CA 0.983 55.803 54.840 -0.034 0.000 0.790 162 L CB -0.220 41.811 42.059 -0.047 0.000 0.919 162 L HN 0.449 nan 8.230 nan 0.000 0.443 163 E N -0.759 119.398 120.200 -0.072 0.000 2.318 163 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 163 E C 2.065 178.632 176.600 -0.055 0.000 0.998 163 E CA 0.887 57.232 56.400 -0.092 0.000 0.859 163 E CB -0.014 29.589 29.700 -0.161 0.000 0.812 163 E HN 0.475 nan 8.360 nan 0.000 0.492 164 G N 2.139 110.923 108.800 -0.027 0.000 2.414 164 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 164 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 164 G C 1.612 176.504 174.900 -0.013 0.000 1.188 164 G CA 0.632 45.727 45.100 -0.008 0.000 0.783 164 G HN 0.213 nan 8.290 nan 0.000 0.537 165 L N 0.809 122.025 121.223 -0.013 0.000 2.017 165 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 165 L C 2.726 179.583 176.870 -0.021 0.000 1.073 165 L CA 1.576 56.407 54.840 -0.014 0.000 0.745 165 L CB -1.059 40.994 42.059 -0.011 0.000 0.894 165 L HN 0.271 nan 8.230 nan 0.000 0.432 166 C N 0.313 119.596 119.300 -0.028 0.000 2.473 166 C HA -0.130 4.330 4.460 -0.001 0.000 0.279 166 C C 2.732 177.705 174.990 -0.028 0.000 1.250 166 C CA 0.914 59.914 59.018 -0.030 0.000 1.713 166 C CB -1.000 26.716 27.740 -0.040 0.000 2.066 166 C HN 0.755 nan 8.230 nan 0.000 0.474 167 E N 0.963 121.144 120.200 -0.032 0.000 2.204 167 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 167 E C 1.883 178.473 176.600 -0.017 0.000 0.990 167 E CA 1.713 58.098 56.400 -0.025 0.000 0.821 167 E CB -0.212 29.469 29.700 -0.031 0.000 0.750 167 E HN 0.521 nan 8.360 nan 0.000 0.477 168 S N 0.680 116.370 115.700 -0.017 0.000 2.355 168 S HA -0.072 4.397 4.470 -0.001 0.000 0.222 168 S C 1.904 176.494 174.600 -0.017 0.000 1.031 168 S CA 1.354 59.546 58.200 -0.013 0.000 0.993 168 S CB -0.175 63.018 63.200 -0.012 0.000 0.859 168 S HN 0.318 nan 8.310 nan 0.000 0.453 169 L N 1.098 122.306 121.223 -0.026 0.000 2.313 169 L HA 0.195 4.535 4.340 -0.001 0.000 0.214 169 L C 2.495 179.344 176.870 -0.036 0.000 1.119 169 L CA 0.903 55.719 54.840 -0.041 0.000 0.809 169 L CB -0.724 41.301 42.059 -0.056 0.000 0.933 169 L HN 0.200 nan 8.230 nan 0.000 0.449 170 A N 0.556 123.365 122.820 -0.018 0.000 1.940 170 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 170 A C 2.352 179.945 177.584 0.015 0.000 1.176 170 A CA 2.021 54.058 52.037 0.001 0.000 0.631 170 A CB -0.897 18.106 19.000 0.005 0.000 0.814 170 A HN 0.220 nan 8.150 nan 0.000 0.446 171 V N -0.538 119.382 119.914 0.010 0.000 2.515 171 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 171 V C 2.416 178.533 176.094 0.039 0.000 1.058 171 V CA 1.803 64.117 62.300 0.024 0.000 1.064 171 V CB -0.753 31.080 31.823 0.016 0.000 0.675 171 V HN 0.580 nan 8.190 nan 0.000 0.461 172 L N -0.639 120.596 121.223 0.021 0.000 2.162 172 L HA 0.096 4.436 4.340 -0.001 0.000 0.205 172 L C 2.056 178.951 176.870 0.041 0.000 1.086 172 L CA 1.578 56.438 54.840 0.034 0.000 0.778 172 L CB -0.288 41.757 42.059 -0.022 0.000 0.928 172 L HN 0.164 nan 8.230 nan 0.000 0.446 173 L N -1.206 120.002 121.223 -0.024 0.000 2.291 173 L HA -0.117 4.222 4.340 -0.001 0.000 0.214 173 L C 2.280 179.229 176.870 0.132 0.000 1.120 173 L CA 0.075 54.891 54.840 -0.039 0.000 0.799 173 L CB -0.587 41.414 42.059 -0.098 0.000 0.925 173 L HN 0.326 nan 8.230 nan 0.000 0.446 174 L N 1.801 123.098 121.223 0.123 0.000 2.059 174 L HA -0.234 4.105 4.340 -0.001 0.000 0.242 174 L C -0.554 176.415 176.870 0.165 0.000 1.107 174 L CA 2.550 57.472 54.840 0.137 0.000 0.836 174 L CB -2.057 40.063 42.059 0.103 0.000 0.933 174 L HN 0.159 nan 8.230 nan 0.000 0.446 175 P HA -0.176 nan 4.420 nan 0.000 0.227 175 P C 1.389 178.756 177.300 0.112 0.000 1.145 175 P CA 1.450 64.609 63.100 0.099 0.000 0.769 175 P CB -0.327 31.383 31.700 0.016 0.000 0.769 176 F N -0.739 119.195 119.950 -0.027 0.000 2.473 176 F HA 0.300 4.827 4.527 -0.001 0.000 0.294 176 F C 2.112 177.866 175.800 -0.076 0.000 1.103 176 F CA 1.052 59.026 58.000 -0.043 0.000 1.442 176 F CB -0.773 38.200 39.000 -0.044 0.000 1.097 176 F HN 0.080 nan 8.300 nan 0.000 0.547 177 G N 0.064 108.890 108.800 0.044 0.000 2.159 177 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.227 177 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.227 177 G C -0.138 174.447 174.900 -0.525 0.000 0.986 177 G CA -0.000 45.011 45.100 -0.148 0.000 0.651 177 G HN 0.120 nan 8.290 nan 0.000 0.523 178 V N 1.736 121.441 119.914 -0.349 0.000 2.406 178 V HA 0.474 4.594 4.120 -0.001 0.000 0.272 178 V C 0.305 176.178 176.094 -0.369 0.000 1.043 178 V CA -0.437 61.679 62.300 -0.306 0.000 0.915 178 V CB 0.834 32.580 31.823 -0.129 0.000 0.988 178 V HN 0.410 nan 8.190 nan 0.000 0.466 179 H N 4.601 123.695 119.070 0.040 0.000 2.504 179 H HA 0.567 5.123 4.556 -0.001 0.000 0.322 179 H C -0.385 174.959 175.328 0.025 0.000 1.055 179 H CA -0.488 55.583 56.048 0.038 0.000 1.231 179 H CB 1.585 31.375 29.762 0.047 0.000 1.417 179 H HN 0.528 nan 8.280 nan 0.000 0.472 180 L N 2.767 124.064 121.223 0.123 0.000 2.317 180 L HA 0.495 4.835 4.340 -0.001 0.000 0.281 180 L C -0.712 176.199 176.870 0.068 0.000 1.024 180 L CA -0.214 54.664 54.840 0.064 0.000 0.810 180 L CB 0.972 43.043 42.059 0.020 0.000 1.240 180 L HN 0.591 nan 8.230 nan 0.000 0.427 181 S N 5.394 121.126 115.700 0.053 0.000 2.733 181 S HA 0.546 5.016 4.470 -0.001 0.000 0.294 181 S C -0.764 173.828 174.600 -0.014 0.000 1.149 181 S CA -0.619 57.619 58.200 0.063 0.000 1.034 181 S CB 1.310 64.615 63.200 0.176 0.000 1.015 181 S HN 0.398 nan 8.310 nan 0.000 0.486 182 L N 2.926 124.110 121.223 -0.065 0.000 2.350 182 L HA 0.437 4.776 4.340 -0.001 0.000 0.275 182 L C -0.097 176.640 176.870 -0.221 0.000 1.099 182 L CA -0.411 54.346 54.840 -0.138 0.000 0.808 182 L CB 0.400 42.366 42.059 -0.155 0.000 1.149 182 L HN 0.555 nan 8.230 nan 0.000 0.442 183 I N 3.423 123.807 120.570 -0.310 0.000 2.317 183 I HA 0.157 4.327 4.170 -0.001 0.000 0.286 183 I C 0.088 175.966 176.117 -0.400 0.000 1.119 183 I CA -0.490 60.539 61.300 -0.450 0.000 1.228 183 I CB 0.014 37.500 38.000 -0.856 0.000 1.476 183 I HN 0.584 nan 8.210 nan 0.000 0.514 184 E N 3.963 123.854 120.200 -0.515 0.000 2.376 184 E HA 0.166 4.516 4.350 -0.001 0.000 0.266 184 E C -0.471 175.937 176.600 -0.320 0.000 1.009 184 E CA 0.031 56.151 56.400 -0.466 0.000 0.902 184 E CB 1.421 30.674 29.700 -0.745 0.000 0.972 184 E HN 0.384 nan 8.360 nan 0.000 0.439 185 C N 2.273 121.456 119.300 -0.195 0.000 2.614 185 C HA 0.693 5.153 4.460 -0.001 0.000 0.320 185 C C 1.145 176.040 174.990 -0.159 0.000 1.200 185 C CA -0.677 58.260 59.018 -0.134 0.000 1.700 185 C CB 1.453 29.138 27.740 -0.092 0.000 2.275 185 C HN 0.879 nan 8.230 nan 0.000 0.492 186 G N 1.283 109.978 108.800 -0.174 0.000 2.630 186 G HA2 0.570 4.530 3.960 -0.001 0.000 0.223 186 G HA3 0.570 4.530 3.960 -0.001 0.000 0.223 186 G C -2.745 172.006 174.900 -0.248 0.000 1.434 186 G CA -0.577 44.311 45.100 -0.352 0.000 1.057 186 G HN 0.565 nan 8.290 nan 0.000 0.570 187 P HA 0.238 nan 4.420 nan 0.000 0.263 187 P C -0.540 176.576 177.300 -0.306 0.000 1.195 187 P CA -0.055 62.754 63.100 -0.484 0.000 0.762 187 P CB 0.865 31.757 31.700 -1.346 0.000 0.799 188 V N 4.032 123.969 119.914 0.038 0.000 2.581 188 V HA 0.214 4.334 4.120 -0.001 0.000 0.303 188 V C 0.403 176.707 176.094 0.349 0.000 1.041 188 V CA -0.646 61.710 62.300 0.094 0.000 0.907 188 V CB 1.187 33.050 31.823 0.066 0.000 0.994 188 V HN 0.521 nan 8.190 nan 0.000 0.442 189 H N 2.692 121.924 119.070 0.271 0.000 3.118 189 H HA 0.261 4.816 4.556 -0.001 0.000 0.266 189 H C 0.719 176.130 175.328 0.139 0.000 1.465 189 H CA 0.344 56.551 56.048 0.265 0.000 1.460 189 H CB 0.455 30.329 29.762 0.187 0.000 1.661 189 H HN 0.903 nan 8.280 nan 0.000 0.516 190 T N -0.823 113.897 114.554 0.277 0.000 3.130 190 T HA 0.320 4.669 4.350 -0.001 0.000 0.288 190 T C 1.013 175.798 174.700 0.141 0.000 0.936 190 T CA 0.083 62.293 62.100 0.182 0.000 0.897 190 T CB 0.482 69.456 68.868 0.177 0.000 1.178 190 T HN 0.513 nan 8.240 nan 0.000 0.543 191 A N 0.735 123.608 122.820 0.088 0.000 2.930 191 A HA -0.144 4.176 4.320 -0.001 0.000 0.273 191 A C 0.583 178.217 177.584 0.082 0.000 1.435 191 A CA 1.002 53.055 52.037 0.026 0.000 0.780 191 A CB -2.978 16.032 19.000 0.017 0.000 1.034 191 A HN 0.984 nan 8.150 nan 0.000 0.562 192 F N -0.917 119.013 119.950 -0.034 0.000 2.317 192 F HA 0.277 4.804 4.527 -0.001 0.000 0.293 192 F C 1.833 177.598 175.800 -0.058 0.000 1.085 192 F CA 1.611 59.601 58.000 -0.018 0.000 1.390 192 F CB -0.119 38.895 39.000 0.022 0.000 1.077 192 F HN 0.345 nan 8.300 nan 0.000 0.517 193 M N 0.586 120.060 119.600 -0.210 0.000 2.419 193 M HA -0.109 4.371 4.480 -0.001 0.000 0.264 193 M C 2.271 178.454 176.300 -0.194 0.000 1.082 193 M CA 1.370 56.515 55.300 -0.258 0.000 1.119 193 M CB -0.362 32.094 32.600 -0.240 0.000 1.398 193 M HN 0.450 nan 8.290 nan 0.000 0.453 194 E N 0.764 120.876 120.200 -0.146 0.000 2.051 194 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 194 E C 1.059 177.599 176.600 -0.100 0.000 0.991 194 E CA 1.425 57.762 56.400 -0.105 0.000 0.799 194 E CB -0.005 29.651 29.700 -0.072 0.000 0.748 194 E HN 0.240 nan 8.360 nan 0.000 0.449 195 K N 0.157 120.485 120.400 -0.119 0.000 2.643 195 K HA 0.027 4.347 4.320 -0.001 0.000 0.193 195 K C 1.132 177.645 176.600 -0.144 0.000 1.027 195 K CA 0.278 56.496 56.287 -0.114 0.000 1.033 195 K CB 0.469 32.896 32.500 -0.120 0.000 0.827 195 K HN 0.084 nan 8.250 nan 0.000 0.500 196 V N -0.327 119.492 119.914 -0.159 0.000 3.621 196 V HA 0.153 4.273 4.120 -0.001 0.000 0.263 196 V C 0.234 176.293 176.094 -0.059 0.000 1.272 196 V CA 0.064 62.277 62.300 -0.145 0.000 1.080 196 V CB -0.021 31.665 31.823 -0.229 0.000 0.816 196 V HN 0.090 nan 8.190 nan 0.000 0.451 197 L N 1.327 122.539 121.223 -0.019 0.000 2.265 197 L HA 0.671 5.010 4.340 -0.001 0.000 0.289 197 L C 0.997 177.905 176.870 0.063 0.000 1.033 197 L CA 0.040 54.909 54.840 0.048 0.000 0.814 197 L CB 0.939 43.026 42.059 0.048 0.000 1.203 197 L HN 0.194 nan 8.230 nan 0.000 0.423 198 G N 1.615 110.460 108.800 0.074 0.000 2.651 198 G HA2 0.368 4.327 3.960 -0.001 0.000 0.260 198 G HA3 0.368 4.327 3.960 -0.001 0.000 0.260 198 G C -0.039 174.946 174.900 0.141 0.000 1.216 198 G CA -0.430 44.716 45.100 0.078 0.000 0.913 198 G HN 0.615 nan 8.290 nan 0.000 0.535 199 S N 0.901 116.684 115.700 0.138 0.000 2.616 199 S HA 0.441 4.910 4.470 -0.001 0.000 0.277 199 S C -1.469 173.284 174.600 0.254 0.000 1.234 199 S CA -1.087 57.221 58.200 0.179 0.000 1.028 199 S CB 2.058 65.327 63.200 0.116 0.000 0.988 199 S HN 0.376 nan 8.310 nan 0.000 0.522 200 P HA -0.265 nan 4.420 nan 0.000 0.219 200 P C 1.101 178.573 177.300 0.286 0.000 1.159 200 P CA 1.782 65.151 63.100 0.449 0.000 0.944 200 P CB -0.119 31.761 31.700 0.300 0.000 0.792 201 E N 0.116 120.401 120.200 0.142 0.000 2.055 201 E HA -0.241 4.108 4.350 -0.001 0.000 0.209 201 E C 2.079 178.726 176.600 0.077 0.000 1.036 201 E CA 1.681 58.121 56.400 0.067 0.000 0.849 201 E CB -1.046 28.682 29.700 0.048 0.000 0.767 201 E HN 0.435 nan 8.360 nan 0.000 0.461 202 E N 0.110 120.366 120.200 0.093 0.000 2.037 202 E HA -0.260 4.089 4.350 -0.001 0.000 0.214 202 E C 2.209 178.869 176.600 0.099 0.000 1.041 202 E CA 1.965 58.411 56.400 0.077 0.000 0.872 202 E CB -0.362 29.381 29.700 0.071 0.000 0.785 202 E HN 0.075 nan 8.360 nan 0.000 0.476 203 V N 1.925 121.939 119.914 0.166 0.000 2.277 203 V HA -0.326 3.793 4.120 -0.001 0.000 0.253 203 V C 2.474 178.716 176.094 0.247 0.000 1.067 203 V CA 1.791 64.223 62.300 0.219 0.000 1.047 203 V CB -0.679 31.390 31.823 0.409 0.000 0.649 203 V HN 0.334 nan 8.190 nan 0.000 0.447 204 L N 0.041 121.369 121.223 0.175 0.000 1.956 204 L HA -0.249 4.091 4.340 -0.001 0.000 0.216 204 L C 2.648 179.488 176.870 -0.049 0.000 1.073 204 L CA 2.543 57.311 54.840 -0.119 0.000 0.762 204 L CB -0.874 41.034 42.059 -0.252 0.000 0.889 204 L HN 0.496 nan 8.230 nan 0.000 0.433 205 D N -0.354 120.036 120.400 -0.018 0.000 2.104 205 D HA -0.237 4.402 4.640 -0.001 0.000 0.194 205 D C 2.090 178.397 176.300 0.013 0.000 0.994 205 D CA 1.389 55.384 54.000 -0.010 0.000 0.830 205 D CB -0.346 40.454 40.800 -0.001 0.000 0.959 205 D HN 0.350 nan 8.370 nan 0.000 0.452 206 R N -0.135 120.384 120.500 0.033 0.000 2.241 206 R HA -0.004 4.335 4.340 -0.001 0.000 0.224 206 R C 1.159 177.489 176.300 0.050 0.000 1.101 206 R CA 0.731 56.853 56.100 0.036 0.000 0.995 206 R CB 0.076 30.395 30.300 0.031 0.000 0.870 206 R HN 0.083 nan 8.270 nan 0.000 0.463 207 T N -0.627 113.974 114.554 0.079 0.000 2.754 207 T HA 0.098 4.447 4.350 -0.001 0.000 0.296 207 T C -1.736 173.036 174.700 0.120 0.000 1.205 207 T CA -1.118 61.046 62.100 0.107 0.000 1.009 207 T CB 1.242 70.209 68.868 0.166 0.000 1.368 207 T HN 0.115 nan 8.240 nan 0.000 0.509 208 D N 1.505 121.990 120.400 0.142 0.000 2.362 208 D HA 0.134 4.773 4.640 -0.001 0.000 0.242 208 D C 1.464 177.901 176.300 0.229 0.000 1.132 208 D CA -0.390 53.694 54.000 0.139 0.000 0.907 208 D CB 0.940 41.822 40.800 0.137 0.000 1.195 208 D HN 0.404 nan 8.370 nan 0.000 0.429 209 I N 0.625 121.283 120.570 0.147 0.000 2.208 209 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 209 I C 2.311 178.651 176.117 0.372 0.000 1.097 209 I CA 1.348 62.770 61.300 0.203 0.000 1.363 209 I CB -0.383 37.636 38.000 0.031 0.000 1.051 209 I HN 0.466 nan 8.210 nan 0.000 0.413 210 H N 0.192 119.408 119.070 0.244 0.000 2.267 210 H HA -0.146 4.410 4.556 -0.001 0.000 0.297 210 H C 2.401 177.940 175.328 0.352 0.000 1.080 210 H CA 2.136 58.338 56.048 0.257 0.000 1.278 210 H CB -0.912 28.950 29.762 0.166 0.000 1.365 210 H HN 0.280 nan 8.280 nan 0.000 0.489 211 T N 1.162 115.996 114.554 0.467 0.000 2.746 211 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 211 T C 1.924 176.904 174.700 0.466 0.000 1.039 211 T CA 1.200 63.556 62.100 0.426 0.000 1.142 211 T CB -0.651 68.415 68.868 0.330 0.000 0.866 211 T HN 0.248 nan 8.240 nan 0.000 0.444 212 F N 1.866 122.016 119.950 0.334 0.000 2.161 212 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 212 F C 2.314 178.377 175.800 0.438 0.000 1.089 212 F CA 1.780 59.992 58.000 0.354 0.000 1.282 212 F CB -0.508 38.659 39.000 0.278 0.000 1.010 212 F HN 0.273 nan 8.300 nan 0.000 0.485 213 H N 0.315 119.567 119.070 0.303 0.000 2.326 213 H HA -0.053 4.502 4.556 -0.001 0.000 0.301 213 H C 2.286 177.728 175.328 0.190 0.000 1.081 213 H CA 1.933 58.105 56.048 0.208 0.000 1.334 213 H CB -0.120 29.815 29.762 0.288 0.000 1.385 213 H HN -0.001 nan 8.280 nan 0.000 0.504 214 R N -0.329 120.259 120.500 0.147 0.000 2.096 214 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 214 R C 2.269 178.649 176.300 0.134 0.000 1.127 214 R CA 1.116 57.395 56.100 0.298 0.000 0.968 214 R CB -1.257 29.440 30.300 0.661 0.000 0.861 214 R HN 0.383 nan 8.270 nan 0.000 0.440 215 F N 1.022 120.731 119.950 -0.402 0.000 2.069 215 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 215 F C 1.873 177.234 175.800 -0.733 0.000 1.113 215 F CA 1.261 58.598 58.000 -1.106 0.000 1.214 215 F CB -0.742 37.644 39.000 -1.024 0.000 0.978 215 F HN -0.088 nan 8.300 nan 0.000 0.474 216 Y N 0.435 120.341 120.300 -0.657 0.000 2.333 216 Y HA -0.225 4.325 4.550 -0.001 0.000 0.290 216 Y C 2.726 178.361 175.900 -0.441 0.000 1.144 216 Y CA 1.675 59.406 58.100 -0.615 0.000 1.228 216 Y CB -0.851 37.319 38.460 -0.483 0.000 0.985 216 Y HN 0.303 nan 8.280 nan 0.000 0.542 217 Q N -0.390 119.240 119.800 -0.283 0.000 2.046 217 Q HA -0.272 4.067 4.340 -0.001 0.000 0.200 217 Q C 2.189 178.015 176.000 -0.289 0.000 0.975 217 Q CA 1.940 57.596 55.803 -0.246 0.000 0.836 217 Q CB -0.561 28.038 28.738 -0.232 0.000 0.896 217 Q HN 0.630 nan 8.270 nan 0.000 0.428 218 Y N 0.779 120.798 120.300 -0.468 0.000 2.145 218 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 218 Y C 1.786 177.462 175.900 -0.373 0.000 1.145 218 Y CA 1.658 59.483 58.100 -0.458 0.000 1.148 218 Y CB -0.403 37.851 38.460 -0.343 0.000 0.981 218 Y HN 0.131 nan 8.280 nan 0.000 0.507 219 L N 0.333 121.247 121.223 -0.515 0.000 1.997 219 L HA -0.328 4.011 4.340 -0.001 0.000 0.216 219 L C 2.846 179.454 176.870 -0.437 0.000 1.074 219 L CA 1.654 56.142 54.840 -0.586 0.000 0.763 219 L CB -1.107 40.481 42.059 -0.785 0.000 0.890 219 L HN 0.474 nan 8.230 nan 0.000 0.434 220 A N -0.540 122.085 122.820 -0.326 0.000 1.930 220 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 220 A C 2.220 179.662 177.584 -0.236 0.000 1.175 220 A CA 1.218 53.125 52.037 -0.217 0.000 0.627 220 A CB -0.620 18.294 19.000 -0.143 0.000 0.815 220 A HN 0.387 nan 8.150 nan 0.000 0.443 221 L N 0.464 121.504 121.223 -0.305 0.000 2.017 221 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 221 L C 2.335 179.028 176.870 -0.295 0.000 1.073 221 L CA 2.864 57.535 54.840 -0.281 0.000 0.745 221 L CB -1.283 40.590 42.059 -0.311 0.000 0.894 221 L HN 0.415 nan 8.230 nan 0.000 0.432 222 S N 0.352 115.756 115.700 -0.492 0.000 2.359 222 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 222 S C 1.830 176.373 174.600 -0.094 0.000 1.035 222 S CA 1.387 59.361 58.200 -0.376 0.000 1.018 222 S CB -0.256 62.471 63.200 -0.788 0.000 0.876 222 S HN 0.304 nan 8.310 nan 0.000 0.448 223 K N 1.495 121.821 120.400 -0.124 0.000 2.020 223 K HA -0.139 4.181 4.320 -0.001 0.000 0.212 223 K C 2.371 179.005 176.600 0.057 0.000 1.050 223 K CA 1.610 57.898 56.287 0.002 0.000 0.929 223 K CB -0.696 31.765 32.500 -0.064 0.000 0.714 223 K HN 0.408 nan 8.250 nan 0.000 0.443 224 Q N 0.001 119.786 119.800 -0.025 0.000 2.045 224 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 224 Q C 1.899 177.892 176.000 -0.011 0.000 0.991 224 Q CA 2.135 57.926 55.803 -0.020 0.000 0.851 224 Q CB -0.108 28.596 28.738 -0.056 0.000 0.911 224 Q HN 0.113 nan 8.270 nan 0.000 0.418 225 V N 0.362 120.251 119.914 -0.042 0.000 2.231 225 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 225 V C 1.944 177.992 176.094 -0.076 0.000 1.058 225 V CA 2.152 64.411 62.300 -0.068 0.000 1.022 225 V CB -0.813 30.973 31.823 -0.062 0.000 0.640 225 V HN 0.374 nan 8.190 nan 0.000 0.445 226 F N 0.896 120.825 119.950 -0.036 0.000 2.024 226 F HA -0.277 4.250 4.527 -0.001 0.000 0.296 226 F C 2.726 178.511 175.800 -0.025 0.000 1.137 226 F CA 2.307 60.283 58.000 -0.039 0.000 1.200 226 F CB -0.487 38.539 39.000 0.042 0.000 0.954 226 F HN 0.029 nan 8.300 nan 0.000 0.497 227 R N -0.306 120.373 120.500 0.298 0.000 2.200 227 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 227 R C 1.735 178.106 176.300 0.118 0.000 1.127 227 R CA 1.616 57.864 56.100 0.247 0.000 0.989 227 R CB -0.574 29.823 30.300 0.161 0.000 0.869 227 R HN 0.420 nan 8.270 nan 0.000 0.459 228 E N -0.547 119.672 120.200 0.032 0.000 2.460 228 E HA 0.117 4.467 4.350 -0.001 0.000 0.200 228 E C 0.829 177.399 176.600 -0.051 0.000 1.011 228 E CA 0.410 56.803 56.400 -0.011 0.000 0.912 228 E CB 0.665 30.342 29.700 -0.038 0.000 0.953 228 E HN 0.291 nan 8.360 nan 0.000 0.494 229 A N -0.313 122.438 122.820 -0.114 0.000 2.733 229 A HA 0.583 4.903 4.320 -0.001 0.000 0.232 229 A C 0.674 178.131 177.584 -0.211 0.000 1.251 229 A CA 0.174 52.134 52.037 -0.129 0.000 1.015 229 A CB 0.179 19.117 19.000 -0.103 0.000 1.291 229 A HN 0.209 nan 8.150 nan 0.000 0.595 230 A N 0.390 122.966 122.820 -0.407 0.000 2.507 230 A HA 0.455 4.775 4.320 -0.001 0.000 0.235 230 A C 0.327 177.767 177.584 -0.241 0.000 1.070 230 A CA 0.479 52.187 52.037 -0.548 0.000 0.768 230 A CB 0.031 18.388 19.000 -1.071 0.000 1.011 230 A HN 0.593 nan 8.150 nan 0.000 0.502 231 Q N 0.207 119.924 119.800 -0.139 0.000 2.240 231 Q HA 0.304 4.643 4.340 -0.001 0.000 0.260 231 Q C -0.667 175.340 176.000 0.011 0.000 1.018 231 Q CA -1.082 54.696 55.803 -0.043 0.000 0.898 231 Q CB 0.887 29.609 28.738 -0.027 0.000 1.301 231 Q HN 0.791 nan 8.270 nan 0.000 0.469 232 N N 1.061 119.769 118.700 0.012 0.000 2.524 232 N HA 0.140 4.880 4.740 -0.001 0.000 0.283 232 N C -1.931 173.544 175.510 -0.059 0.000 1.142 232 N CA -1.547 51.501 53.050 -0.003 0.000 0.984 232 N CB 0.746 39.217 38.487 -0.026 0.000 1.155 232 N HN 0.285 nan 8.380 nan 0.000 0.467 233 P HA -0.142 nan 4.420 nan 0.000 0.217 233 P C 0.897 178.080 177.300 -0.194 0.000 1.148 233 P CA 1.240 64.242 63.100 -0.163 0.000 0.828 233 P CB 0.497 32.041 31.700 -0.259 0.000 0.783 234 E N -0.228 119.800 120.200 -0.287 0.000 2.204 234 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 234 E C 1.913 178.480 176.600 -0.055 0.000 0.989 234 E CA 0.851 57.157 56.400 -0.157 0.000 0.824 234 E CB -0.144 29.468 29.700 -0.147 0.000 0.756 234 E HN 0.444 nan 8.360 nan 0.000 0.477 235 E N 0.012 120.186 120.200 -0.043 0.000 2.028 235 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 235 E C 2.208 178.821 176.600 0.021 0.000 0.988 235 E CA 0.981 57.376 56.400 -0.008 0.000 0.799 235 E CB 0.131 29.827 29.700 -0.006 0.000 0.755 235 E HN 0.011 nan 8.360 nan 0.000 0.447 236 V N 1.471 121.407 119.914 0.035 0.000 2.343 236 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 236 V C 2.310 178.533 176.094 0.216 0.000 1.051 236 V CA 1.760 64.123 62.300 0.104 0.000 1.036 236 V CB -0.824 31.059 31.823 0.101 0.000 0.654 236 V HN 0.343 nan 8.190 nan 0.000 0.451 237 A N -0.071 122.818 122.820 0.116 0.000 1.870 237 A HA -0.378 3.942 4.320 -0.001 0.000 0.219 237 A C 2.103 179.767 177.584 0.132 0.000 1.224 237 A CA 2.544 54.627 52.037 0.075 0.000 0.650 237 A CB -0.887 18.113 19.000 0.000 0.000 0.836 237 A HN 0.524 nan 8.150 nan 0.000 0.454 238 E N -0.673 119.563 120.200 0.060 0.000 2.187 238 E HA -0.161 4.189 4.350 -0.001 0.000 0.199 238 E C 1.935 178.552 176.600 0.029 0.000 1.004 238 E CA 1.401 57.822 56.400 0.035 0.000 0.813 238 E CB -0.433 29.277 29.700 0.017 0.000 0.736 238 E HN 0.440 nan 8.360 nan 0.000 0.468 239 V N -0.252 119.685 119.914 0.038 0.000 2.307 239 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 239 V C 1.851 177.832 176.094 -0.189 0.000 1.045 239 V CA 1.724 63.973 62.300 -0.085 0.000 1.024 239 V CB -0.734 31.019 31.823 -0.117 0.000 0.651 239 V HN 0.169 nan 8.190 nan 0.000 0.449 240 F N -0.062 119.790 119.950 -0.164 0.000 2.063 240 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 240 F C 2.371 178.040 175.800 -0.219 0.000 1.109 240 F CA 1.660 59.539 58.000 -0.201 0.000 1.212 240 F CB -0.939 37.962 39.000 -0.165 0.000 0.973 240 F HN -0.003 nan 8.300 nan 0.000 0.480 241 L N -0.419 120.837 121.223 0.056 0.000 1.991 241 L HA -0.372 3.968 4.340 -0.001 0.000 0.221 241 L C 2.449 179.278 176.870 -0.068 0.000 1.079 241 L CA 2.451 57.276 54.840 -0.024 0.000 0.778 241 L CB -1.039 41.012 42.059 -0.014 0.000 0.893 241 L HN 0.255 nan 8.230 nan 0.000 0.437 242 T N -0.420 114.073 114.554 -0.103 0.000 2.652 242 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 242 T C 1.859 176.407 174.700 -0.254 0.000 1.039 242 T CA 1.448 63.473 62.100 -0.125 0.000 1.153 242 T CB -0.343 68.480 68.868 -0.076 0.000 0.863 242 T HN 0.539 nan 8.240 nan 0.000 0.428 243 A N 1.686 124.153 122.820 -0.588 0.000 1.892 243 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 243 A C 2.237 179.589 177.584 -0.386 0.000 1.188 243 A CA 1.595 53.026 52.037 -1.011 0.000 0.631 243 A CB -1.018 17.002 19.000 -1.633 0.000 0.822 243 A HN 0.393 nan 8.150 nan 0.000 0.447 244 L N 0.051 121.128 121.223 -0.243 0.000 2.013 244 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 244 L C 2.476 179.336 176.870 -0.016 0.000 1.073 244 L CA 2.299 57.094 54.840 -0.074 0.000 0.753 244 L CB -0.950 41.093 42.059 -0.027 0.000 0.890 244 L HN 0.456 nan 8.230 nan 0.000 0.432 245 R N -0.080 120.406 120.500 -0.023 0.000 2.062 245 R HA 0.108 4.448 4.340 -0.001 0.000 0.231 245 R C 1.165 177.463 176.300 -0.003 0.000 1.136 245 R CA 0.656 56.764 56.100 0.014 0.000 0.948 245 R CB -0.800 29.510 30.300 0.016 0.000 0.845 245 R HN 0.440 nan 8.270 nan 0.000 0.430 246 A N 2.926 125.730 122.820 -0.026 0.000 2.598 246 A HA -0.007 4.313 4.320 -0.001 0.000 0.239 246 A C -1.464 176.110 177.584 -0.018 0.000 1.032 246 A CA -0.662 51.375 52.037 -0.000 0.000 0.760 246 A CB 0.013 19.042 19.000 0.048 0.000 0.946 246 A HN 0.180 nan 8.150 nan 0.000 0.512 247 P HA 0.056 nan 4.420 nan 0.000 0.231 247 P C 0.094 177.324 177.300 -0.117 0.000 1.168 247 P CA 1.026 64.101 63.100 -0.042 0.000 0.779 247 P CB 0.380 32.072 31.700 -0.014 0.000 0.844 248 K N 0.710 121.039 120.400 -0.118 0.000 2.950 248 K HA 0.324 4.643 4.320 -0.001 0.000 0.199 248 K C -2.778 173.755 176.600 -0.112 0.000 1.144 248 K CA -1.829 54.351 56.287 -0.178 0.000 0.983 248 K CB 0.969 33.409 32.500 -0.100 0.000 1.187 248 K HN 0.028 nan 8.250 nan 0.000 0.595 249 P HA 0.114 nan 4.420 nan 0.000 0.271 249 P C 0.165 177.493 177.300 0.047 0.000 1.216 249 P CA -0.070 63.063 63.100 0.056 0.000 0.771 249 P CB 0.493 32.249 31.700 0.094 0.000 0.864 250 T N 0.147 114.693 114.554 -0.014 0.000 2.732 250 T HA 0.094 4.443 4.350 -0.001 0.000 0.287 250 T C 1.038 175.676 174.700 -0.103 0.000 0.993 250 T CA -0.684 61.325 62.100 -0.153 0.000 0.966 250 T CB 0.347 69.028 68.868 -0.312 0.000 1.047 250 T HN 0.164 nan 8.240 nan 0.000 0.527 251 L N -0.333 120.824 121.223 -0.110 0.000 2.179 251 L HA 0.280 4.619 4.340 -0.001 0.000 0.208 251 L C 0.925 177.727 176.870 -0.113 0.000 1.096 251 L CA 1.271 56.072 54.840 -0.066 0.000 0.779 251 L CB -0.625 41.401 42.059 -0.055 0.000 0.922 251 L HN 0.550 nan 8.230 nan 0.000 0.443 252 R N -1.546 118.819 120.500 -0.225 0.000 2.686 252 R HA 0.413 4.752 4.340 -0.001 0.000 0.286 252 R C -1.656 174.336 176.300 -0.513 0.000 0.969 252 R CA -0.677 55.248 56.100 -0.292 0.000 0.898 252 R CB 1.498 31.679 30.300 -0.197 0.000 1.183 252 R HN -0.125 nan 8.270 nan 0.000 0.456 253 Y N 1.135 121.222 120.300 -0.355 0.000 2.350 253 Y HA 0.379 4.928 4.550 -0.001 0.000 0.338 253 Y C -0.535 175.093 175.900 -0.453 0.000 0.961 253 Y CA -0.655 57.281 58.100 -0.273 0.000 1.100 253 Y CB 1.425 39.718 38.460 -0.277 0.000 1.179 253 Y HN 0.419 nan 8.280 nan 0.000 0.454 254 F N 1.347 121.285 119.950 -0.021 0.000 2.394 254 F HA 0.200 4.727 4.527 -0.001 0.000 0.340 254 F C 1.508 177.291 175.800 -0.028 0.000 1.105 254 F CA -0.404 57.572 58.000 -0.041 0.000 1.124 254 F CB 1.694 40.665 39.000 -0.049 0.000 1.145 254 F HN 0.573 nan 8.300 nan 0.000 0.505 255 T N -2.191 112.370 114.554 0.011 0.000 3.118 255 T HA 0.061 4.411 4.350 -0.001 0.000 0.260 255 T C 0.558 175.297 174.700 0.065 0.000 1.139 255 T CA 0.691 62.797 62.100 0.010 0.000 1.085 255 T CB -0.182 68.665 68.868 -0.035 0.000 0.934 255 T HN 0.595 nan 8.240 nan 0.000 0.518 256 T N -0.236 114.397 114.554 0.132 0.000 3.047 256 T HA 0.289 4.638 4.350 -0.001 0.000 0.340 256 T C -0.580 174.206 174.700 0.143 0.000 1.421 256 T CA -0.650 61.522 62.100 0.119 0.000 1.090 256 T CB 1.958 70.890 68.868 0.108 0.000 1.292 256 T HN 0.096 nan 8.240 nan 0.000 0.480 257 E N 1.598 121.842 120.200 0.073 0.000 2.489 257 E HA 0.102 4.452 4.350 -0.001 0.000 0.193 257 E C 1.958 178.583 176.600 0.042 0.000 1.057 257 E CA -0.224 56.183 56.400 0.011 0.000 0.866 257 E CB 0.232 29.919 29.700 -0.021 0.000 0.916 257 E HN 0.496 nan 8.360 nan 0.000 0.500 258 R N 0.304 120.871 120.500 0.111 0.000 2.206 258 R HA -0.223 4.117 4.340 -0.001 0.000 0.240 258 R C 1.434 177.824 176.300 0.151 0.000 1.117 258 R CA 2.124 58.308 56.100 0.140 0.000 0.915 258 R CB -0.251 30.169 30.300 0.200 0.000 0.888 258 R HN 0.162 nan 8.270 nan 0.000 0.432 259 F N 0.195 120.131 119.950 -0.023 0.000 2.748 259 F HA 0.011 4.538 4.527 0.000 0.000 0.299 259 F C 1.774 177.539 175.800 -0.059 0.000 1.154 259 F CA -0.051 57.940 58.000 -0.015 0.000 1.446 259 F CB -0.468 38.549 39.000 0.028 0.000 1.112 259 F HN 0.031 nan 8.300 nan 0.000 0.584 260 L N 1.056 122.296 121.223 0.028 0.000 2.058 260 L HA -0.270 4.070 4.340 -0.001 0.000 0.226 260 L C -0.022 176.808 176.870 -0.066 0.000 1.089 260 L CA 2.513 57.285 54.840 -0.113 0.000 0.799 260 L CB -2.285 39.660 42.059 -0.191 0.000 0.900 260 L HN 0.049 nan 8.230 nan 0.000 0.442 261 P HA -0.221 nan 4.420 nan 0.000 0.210 261 P C 2.053 179.361 177.300 0.014 0.000 1.185 261 P CA 1.439 64.527 63.100 -0.020 0.000 0.924 261 P CB -0.107 31.580 31.700 -0.022 0.000 0.786 262 L N -0.372 120.879 121.223 0.047 0.000 1.978 262 L HA -0.170 4.169 4.340 -0.001 0.000 0.218 262 L C 2.710 179.649 176.870 0.115 0.000 1.075 262 L CA 1.678 56.592 54.840 0.122 0.000 0.767 262 L CB -1.712 40.452 42.059 0.174 0.000 0.890 262 L HN -0.074 nan 8.230 nan 0.000 0.434 263 L N -0.764 120.503 121.223 0.073 0.000 2.189 263 L HA -0.272 4.068 4.340 -0.001 0.000 0.214 263 L C 2.616 179.473 176.870 -0.023 0.000 1.097 263 L CA 1.655 56.497 54.840 0.005 0.000 0.764 263 L CB -0.454 41.574 42.059 -0.052 0.000 0.900 263 L HN 0.421 nan 8.230 nan 0.000 0.436 264 R N -1.072 119.416 120.500 -0.021 0.000 2.075 264 R HA -0.140 4.200 4.340 -0.001 0.000 0.226 264 R C 2.229 178.535 176.300 0.011 0.000 1.114 264 R CA 1.152 57.238 56.100 -0.023 0.000 0.972 264 R CB -0.313 29.967 30.300 -0.034 0.000 0.869 264 R HN 0.327 nan 8.270 nan 0.000 0.437 265 M N 1.041 120.667 119.600 0.044 0.000 2.089 265 M HA -0.301 4.179 4.480 -0.001 0.000 0.257 265 M C 2.241 178.590 176.300 0.081 0.000 1.071 265 M CA 1.862 57.205 55.300 0.072 0.000 1.096 265 M CB -0.181 32.487 32.600 0.113 0.000 1.330 265 M HN -0.021 nan 8.290 nan 0.000 0.403 266 R N 0.472 121.023 120.500 0.086 0.000 2.154 266 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 266 R C 2.135 178.442 176.300 0.013 0.000 1.121 266 R CA 2.675 58.794 56.100 0.032 0.000 0.915 266 R CB -1.024 29.240 30.300 -0.061 0.000 0.856 266 R HN 0.552 nan 8.270 nan 0.000 0.431 267 L N -0.033 121.185 121.223 -0.009 0.000 2.081 267 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 267 L C 2.104 178.974 176.870 0.001 0.000 1.080 267 L CA 1.873 56.705 54.840 -0.013 0.000 0.754 267 L CB -0.897 41.146 42.059 -0.027 0.000 0.893 267 L HN 0.391 nan 8.230 nan 0.000 0.433 268 D N 0.038 120.444 120.400 0.009 0.000 2.347 268 D HA -0.125 4.515 4.640 -0.001 0.000 0.215 268 D C 0.386 176.700 176.300 0.024 0.000 0.976 268 D CA 0.490 54.498 54.000 0.014 0.000 0.884 268 D CB 0.013 40.821 40.800 0.013 0.000 0.915 268 D HN 0.378 nan 8.370 nan 0.000 0.526 269 D N -0.916 119.507 120.400 0.037 0.000 2.404 269 D HA 0.241 4.881 4.640 -0.001 0.000 0.267 269 D C -2.068 174.258 176.300 0.044 0.000 1.194 269 D CA -1.851 52.176 54.000 0.045 0.000 0.910 269 D CB 1.637 42.476 40.800 0.065 0.000 1.090 269 D HN -0.164 nan 8.370 nan 0.000 0.511 270 P HA -0.144 nan 4.420 nan 0.000 0.219 270 P C 1.308 178.627 177.300 0.031 0.000 1.146 270 P CA 0.900 64.016 63.100 0.026 0.000 0.808 270 P CB 0.164 31.874 31.700 0.017 0.000 0.779 271 S N -1.384 114.337 115.700 0.034 0.000 2.515 271 S HA 0.058 4.528 4.470 -0.001 0.000 0.231 271 S C 1.865 176.496 174.600 0.052 0.000 0.987 271 S CA 0.852 59.073 58.200 0.035 0.000 0.936 271 S CB -1.558 61.658 63.200 0.028 0.000 0.766 271 S HN 0.288 nan 8.310 nan 0.000 0.528 272 G N 1.001 109.844 108.800 0.072 0.000 2.196 272 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.268 272 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.268 272 G C 1.123 176.111 174.900 0.147 0.000 0.975 272 G CA 1.142 46.311 45.100 0.116 0.000 0.648 272 G HN 1.279 nan 8.290 nan 0.000 0.538 273 S N -0.109 115.648 115.700 0.095 0.000 2.371 273 S HA -0.058 4.411 4.470 -0.001 0.000 0.224 273 S C 1.782 176.425 174.600 0.072 0.000 1.029 273 S CA 1.449 59.690 58.200 0.067 0.000 0.978 273 S CB -0.515 62.708 63.200 0.038 0.000 0.833 273 S HN 0.725 nan 8.310 nan 0.000 0.466 274 N N 0.787 119.538 118.700 0.086 0.000 2.039 274 N HA -0.144 4.596 4.740 -0.001 0.000 0.193 274 N C 1.749 177.319 175.510 0.100 0.000 1.044 274 N CA 1.566 54.662 53.050 0.077 0.000 0.847 274 N CB -0.521 38.010 38.487 0.074 0.000 1.030 274 N HN 0.457 nan 8.380 nan 0.000 0.422 275 Y N 2.780 123.109 120.300 0.050 0.000 2.069 275 Y HA -0.303 4.246 4.550 -0.000 0.000 0.278 275 Y C 2.232 178.182 175.900 0.084 0.000 1.175 275 Y CA 1.414 59.556 58.100 0.069 0.000 1.134 275 Y CB -0.677 37.830 38.460 0.077 0.000 0.965 275 Y HN -0.178 nan 8.280 nan 0.000 0.498 276 V N -0.371 119.556 119.914 0.022 0.000 2.324 276 V HA -0.398 3.721 4.120 -0.001 0.000 0.250 276 V C 2.434 178.462 176.094 -0.110 0.000 1.060 276 V CA 2.432 64.675 62.300 -0.095 0.000 1.042 276 V CB -1.429 30.427 31.823 0.055 0.000 0.650 276 V HN 0.549 nan 8.190 nan 0.000 0.450 277 T N -0.267 114.259 114.554 -0.047 0.000 2.607 277 T HA -0.260 4.090 4.350 -0.001 0.000 0.267 277 T C 1.997 176.704 174.700 0.011 0.000 1.049 277 T CA 2.144 64.240 62.100 -0.007 0.000 1.162 277 T CB -0.428 68.439 68.868 -0.001 0.000 0.863 277 T HN 0.619 nan 8.240 nan 0.000 0.424 278 A N 1.133 123.921 122.820 -0.054 0.000 1.842 278 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 278 A C 2.280 179.817 177.584 -0.079 0.000 1.206 278 A CA 2.510 54.513 52.037 -0.056 0.000 0.630 278 A CB -1.086 17.873 19.000 -0.068 0.000 0.839 278 A HN 0.519 nan 8.150 nan 0.000 0.447 279 M N -1.005 118.440 119.600 -0.257 0.000 2.226 279 M HA -0.299 4.181 4.480 -0.001 0.000 0.257 279 M C 1.997 178.305 176.300 0.013 0.000 1.070 279 M CA 2.927 58.117 55.300 -0.184 0.000 1.087 279 M CB -0.912 31.462 32.600 -0.377 0.000 1.278 279 M HN 0.703 nan 8.290 nan 0.000 0.426 280 H N -0.293 118.781 119.070 0.005 0.000 2.267 280 H HA -0.291 4.264 4.556 -0.001 0.000 0.291 280 H C 2.040 177.495 175.328 0.212 0.000 1.094 280 H CA 3.404 59.548 56.048 0.161 0.000 1.227 280 H CB -0.398 29.375 29.762 0.018 0.000 1.351 280 H HN 0.555 nan 8.280 nan 0.000 0.483 281 R N 0.358 120.934 120.500 0.128 0.000 2.082 281 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 281 R C 2.339 178.637 176.300 -0.004 0.000 1.136 281 R CA 1.960 58.109 56.100 0.082 0.000 0.935 281 R CB -0.659 29.705 30.300 0.106 0.000 0.842 281 R HN 0.490 nan 8.270 nan 0.000 0.430 282 E N 0.284 120.474 120.200 -0.016 0.000 2.085 282 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 282 E C 2.051 178.602 176.600 -0.081 0.000 0.994 282 E CA 1.916 58.288 56.400 -0.046 0.000 0.801 282 E CB 0.087 29.753 29.700 -0.057 0.000 0.743 282 E HN 0.346 nan 8.360 nan 0.000 0.453 283 V N -0.078 119.784 119.914 -0.088 0.000 2.407 283 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 283 V C 1.250 177.078 176.094 -0.442 0.000 1.041 283 V CA 1.358 63.492 62.300 -0.277 0.000 1.040 283 V CB -0.252 31.372 31.823 -0.332 0.000 0.671 283 V HN 0.184 nan 8.190 nan 0.000 0.455 284 F N 0.164 119.985 119.950 -0.216 0.000 2.708 284 F HA 0.656 5.183 4.527 -0.001 0.000 0.300 284 F C 1.209 176.924 175.800 -0.141 0.000 1.118 284 F CA -0.238 57.657 58.000 -0.176 0.000 1.307 284 F CB -0.433 38.442 39.000 -0.208 0.000 0.986 284 F HN 0.184 nan 8.300 nan 0.000 0.522 285 G N 0.000 108.810 108.800 0.017 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 285 G CA 0.000 45.126 45.100 0.043 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925