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 2wx2_1_B DATA FIRST_RESID 28 DATA SEQUENCE RPTDPPVYPV TVPFLGHIVQ FGKNPLEFMQ RCKRDLKSGV FTISIGGQRV DATA SEQUENCE TIVGDPHEHS RFFSPRNEIL SPREVYTIMT PVFGEGVAYA APYPRMREQL DATA SEQUENCE NFLAEELTIA KFQNFVPAIQ HEVRKFMAEN WKEDEGVINL LEDCGAMIIN DATA SEQUENCE TACQCLFGED LRKRLNARHF AQLLXXXXXS LIPAAVFMPW LLRLPLPQSA DATA SEQUENCE RCREARAELQ KILGEIIVAR EKXXXXXXXX XSDLLGGLLK AVYRDGTRMS DATA SEQUENCE LHEVCGMIVA AMFAGQHTST ITTSWSMLHL MHPKNKKWLD KLHKEIDEFP DATA SEQUENCE AQLNYDNVMD EMPFAERCVR ESIRRDPPLL MVMRMVKAEV KVGSYVVPKG DATA SEQUENCE DIIACSPLLS HHDEEAFPNP RLWDPERDEK VDGAFIGFGA GVHKCIGQKF DATA SEQUENCE ALLQVKTILA TAFREYDFQL LRDEVPDPDY HTMVVGPTLN QCLVKYTRKK DATA SEQUENCE KLPSHHHH 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.321 176.300 0.036 0.000 0.893 28 R CA 0.000 56.114 56.100 0.024 0.000 0.921 28 R CB 0.000 30.309 30.300 0.015 0.000 0.687 29 P HA -0.026 nan 4.420 nan 0.000 0.223 29 P C 1.246 178.597 177.300 0.085 0.000 1.151 29 P CA 2.099 65.231 63.100 0.052 0.000 0.787 29 P CB 0.363 32.087 31.700 0.039 0.000 0.788 30 T N -4.833 109.774 114.554 0.088 0.000 3.031 30 T HA 0.022 4.384 4.350 0.021 0.000 0.254 30 T C 0.560 175.376 174.700 0.195 0.000 1.060 30 T CA -0.187 61.995 62.100 0.136 0.000 1.135 30 T CB -0.839 68.085 68.868 0.094 0.000 0.896 30 T HN -0.076 nan 8.240 nan 0.000 0.472 31 D N 3.991 124.452 120.400 0.101 0.000 2.973 31 D HA 0.043 4.695 4.640 0.021 0.000 0.214 31 D C -2.318 173.952 176.300 -0.050 0.000 1.079 31 D CA -0.432 53.589 54.000 0.035 0.000 0.797 31 D CB 0.160 40.968 40.800 0.012 0.000 1.168 31 D HN 0.238 nan 8.370 nan 0.000 0.515 32 P HA 0.124 nan 4.420 nan 0.000 0.270 32 P C -2.365 174.742 177.300 -0.322 0.000 1.223 32 P CA -0.919 61.758 63.100 -0.706 0.000 0.785 32 P CB -0.135 31.227 31.700 -0.564 0.000 0.923 33 P HA -0.002 nan 4.420 nan 0.000 0.268 33 P C -0.659 176.652 177.300 0.017 0.000 1.208 33 P CA 0.491 63.554 63.100 -0.062 0.000 0.777 33 P CB 0.342 32.034 31.700 -0.014 0.000 0.875 34 V N 2.629 122.575 119.914 0.053 0.000 2.815 34 V HA 0.355 4.488 4.120 0.021 0.000 0.314 34 V C -0.810 175.378 176.094 0.157 0.000 1.064 34 V CA -0.457 61.903 62.300 0.101 0.000 0.952 34 V CB 1.853 33.705 31.823 0.049 0.000 1.020 34 V HN 0.479 nan 8.190 nan 0.000 0.439 35 Y N 4.370 124.702 120.300 0.054 0.000 2.445 35 Y HA 0.498 5.061 4.550 0.021 0.000 0.332 35 Y C -2.665 173.278 175.900 0.072 0.000 1.037 35 Y CA -2.282 55.839 58.100 0.035 0.000 1.296 35 Y CB 2.071 40.541 38.460 0.018 0.000 1.099 35 Y HN 0.482 nan 8.280 nan 0.000 0.496 36 P HA 0.256 nan 4.420 nan 0.000 0.276 36 P C -1.172 176.086 177.300 -0.070 0.000 1.230 36 P CA 0.095 63.164 63.100 -0.052 0.000 0.776 36 P CB 1.458 33.094 31.700 -0.107 0.000 0.888 37 V N 1.785 121.738 119.914 0.065 0.000 2.841 37 V HA 0.475 4.608 4.120 0.021 0.000 0.310 37 V C 0.363 176.506 176.094 0.082 0.000 1.090 37 V CA -0.773 61.579 62.300 0.086 0.000 0.930 37 V CB 2.015 34.012 31.823 0.290 0.000 1.014 37 V HN 0.643 nan 8.190 nan 0.000 0.425 38 T N 0.250 114.844 114.554 0.067 0.000 2.904 38 T HA 0.406 4.768 4.350 0.021 0.000 0.290 38 T C 1.194 175.997 174.700 0.171 0.000 1.018 38 T CA -0.330 61.829 62.100 0.099 0.000 1.075 38 T CB 1.566 70.480 68.868 0.076 0.000 0.986 38 T HN 0.286 nan 8.240 nan 0.000 0.523 39 V N 3.190 123.194 119.914 0.150 0.000 2.282 39 V HA -0.105 4.028 4.120 0.021 0.000 0.249 39 V C -0.441 175.772 176.094 0.199 0.000 1.057 39 V CA 1.917 64.334 62.300 0.195 0.000 1.032 39 V CB -1.546 30.360 31.823 0.138 0.000 0.645 39 V HN 0.798 nan 8.190 nan 0.000 0.447 40 P HA -0.118 nan 4.420 nan 0.000 0.221 40 P C 1.623 178.975 177.300 0.086 0.000 1.150 40 P CA 1.174 64.337 63.100 0.106 0.000 0.800 40 P CB -0.083 31.658 31.700 0.068 0.000 0.787 41 F N 0.040 119.975 119.950 -0.025 0.000 2.075 41 F HA -0.144 4.395 4.527 0.021 0.000 0.297 41 F C 2.076 177.793 175.800 -0.138 0.000 1.113 41 F CA 1.395 59.350 58.000 -0.075 0.000 1.218 41 F CB -0.698 38.263 39.000 -0.065 0.000 0.984 41 F HN -0.249 nan 8.300 nan 0.000 0.472 42 L N -0.117 121.153 121.223 0.077 0.000 2.093 42 L HA -0.060 4.293 4.340 0.021 0.000 0.208 42 L C 2.488 179.118 176.870 -0.401 0.000 1.085 42 L CA 1.685 56.403 54.840 -0.203 0.000 0.755 42 L CB -1.561 40.492 42.059 -0.011 0.000 0.904 42 L HN 0.392 nan 8.230 nan 0.000 0.435 43 G N -0.986 107.702 108.800 -0.186 0.000 2.513 43 G HA2 -0.374 3.598 3.960 0.021 0.000 0.219 43 G HA3 -0.374 3.598 3.960 0.021 0.000 0.219 43 G C 1.527 176.294 174.900 -0.221 0.000 1.160 43 G CA 1.071 46.049 45.100 -0.204 0.000 0.767 43 G HN 0.532 nan 8.290 nan 0.000 0.571 44 H N 0.641 119.533 119.070 -0.297 0.000 2.319 44 H HA -0.035 4.533 4.556 0.021 0.000 0.299 44 H C 2.719 177.819 175.328 -0.380 0.000 1.092 44 H CA 1.605 57.424 56.048 -0.382 0.000 1.302 44 H CB -0.084 29.355 29.762 -0.538 0.000 1.373 44 H HN 0.377 nan 8.280 nan 0.000 0.497 45 I N 0.119 120.397 120.570 -0.488 0.000 2.264 45 I HA -0.257 3.925 4.170 0.021 0.000 0.248 45 I C 2.602 178.501 176.117 -0.364 0.000 1.111 45 I CA 0.894 61.923 61.300 -0.452 0.000 1.382 45 I CB -0.064 37.652 38.000 -0.473 0.000 1.060 45 I HN 0.102 nan 8.210 nan 0.000 0.418 46 V N -0.175 119.504 119.914 -0.392 0.000 2.446 46 V HA -0.213 3.919 4.120 0.021 0.000 0.244 46 V C 2.282 178.294 176.094 -0.137 0.000 1.039 46 V CA 1.498 63.608 62.300 -0.316 0.000 1.045 46 V CB -0.519 30.980 31.823 -0.538 0.000 0.681 46 V HN 0.408 nan 8.190 nan 0.000 0.459 47 Q N -0.939 118.811 119.800 -0.084 0.000 2.119 47 Q HA -0.107 4.246 4.340 0.021 0.000 0.201 47 Q C 1.811 177.980 176.000 0.282 0.000 0.972 47 Q CA 1.506 57.380 55.803 0.117 0.000 0.847 47 Q CB -0.055 28.775 28.738 0.154 0.000 0.903 47 Q HN 0.569 nan 8.270 nan 0.000 0.433 48 F N -0.502 119.319 119.950 -0.215 0.000 2.797 48 F HA 0.232 4.772 4.527 0.021 0.000 0.302 48 F C 1.298 176.892 175.800 -0.344 0.000 1.130 48 F CA 0.433 58.320 58.000 -0.188 0.000 1.387 48 F CB 0.171 38.904 39.000 -0.446 0.000 1.107 48 F HN 0.082 nan 8.300 nan 0.000 0.577 49 G N 1.341 109.919 108.800 -0.369 0.000 2.273 49 G HA2 -0.357 3.615 3.960 0.021 0.000 0.280 49 G HA3 -0.357 3.615 3.960 0.021 0.000 0.280 49 G C 0.417 175.146 174.900 -0.286 0.000 1.047 49 G CA -0.011 44.715 45.100 -0.624 0.000 0.869 49 G HN 0.242 nan 8.290 nan 0.000 0.502 50 K N -0.028 120.236 120.400 -0.226 0.000 2.414 50 K HA 0.227 4.560 4.320 0.021 0.000 0.272 50 K C 0.816 177.240 176.600 -0.294 0.000 0.993 50 K CA -0.339 55.830 56.287 -0.197 0.000 0.964 50 K CB 0.310 32.682 32.500 -0.213 0.000 0.925 50 K HN 0.308 nan 8.250 nan 0.000 0.487 51 N N 3.225 121.710 118.700 -0.357 0.000 2.438 51 N HA 0.033 4.785 4.740 0.021 0.000 0.267 51 N C -2.110 173.124 175.510 -0.461 0.000 1.222 51 N CA -1.635 50.971 53.050 -0.740 0.000 0.930 51 N CB 0.773 38.924 38.487 -0.561 0.000 1.083 51 N HN 0.270 nan 8.380 nan 0.000 0.476 52 P HA -0.049 nan 4.420 nan 0.000 0.229 52 P C 1.393 178.640 177.300 -0.088 0.000 1.160 52 P CA 0.181 63.177 63.100 -0.172 0.000 0.777 52 P CB 0.294 31.909 31.700 -0.141 0.000 0.814 53 L N 0.369 121.478 121.223 -0.191 0.000 2.046 53 L HA -0.135 4.218 4.340 0.021 0.000 0.208 53 L C 2.200 179.012 176.870 -0.097 0.000 1.077 53 L CA 1.945 56.702 54.840 -0.139 0.000 0.747 53 L CB -1.122 40.803 42.059 -0.223 0.000 0.896 53 L HN -0.104 nan 8.230 nan 0.000 0.432 54 E N -1.050 119.092 120.200 -0.097 0.000 2.033 54 E HA -0.319 4.044 4.350 0.021 0.000 0.199 54 E C 2.096 178.693 176.600 -0.005 0.000 1.011 54 E CA 2.018 58.390 56.400 -0.047 0.000 0.815 54 E CB -0.411 29.270 29.700 -0.032 0.000 0.755 54 E HN 0.528 nan 8.360 nan 0.000 0.451 55 F N 0.803 120.703 119.950 -0.084 0.000 2.095 55 F HA -0.208 4.332 4.527 0.021 0.000 0.298 55 F C 2.142 177.882 175.800 -0.100 0.000 1.104 55 F CA 1.649 59.618 58.000 -0.050 0.000 1.232 55 F CB -0.231 38.770 39.000 0.000 0.000 0.987 55 F HN 0.027 nan 8.300 nan 0.000 0.475 56 M N -0.237 119.226 119.600 -0.229 0.000 2.159 56 M HA -0.249 4.244 4.480 0.021 0.000 0.263 56 M C 2.266 178.382 176.300 -0.305 0.000 1.063 56 M CA 1.769 56.923 55.300 -0.244 0.000 1.110 56 M CB -0.641 31.976 32.600 0.028 0.000 1.374 56 M HN 0.247 nan 8.290 nan 0.000 0.411 57 Q N -0.205 119.468 119.800 -0.212 0.000 2.084 57 Q HA -0.222 4.131 4.340 0.021 0.000 0.202 57 Q C 2.094 177.917 176.000 -0.295 0.000 0.978 57 Q CA 1.642 57.330 55.803 -0.191 0.000 0.844 57 Q CB -0.208 28.470 28.738 -0.100 0.000 0.898 57 Q HN 0.414 nan 8.270 nan 0.000 0.426 58 R N 0.045 120.345 120.500 -0.334 0.000 2.083 58 R HA -0.180 4.172 4.340 0.021 0.000 0.237 58 R C 2.229 178.190 176.300 -0.565 0.000 1.137 58 R CA 1.974 57.872 56.100 -0.338 0.000 0.951 58 R CB -0.505 29.652 30.300 -0.239 0.000 0.851 58 R HN 0.308 nan 8.270 nan 0.000 0.434 59 C N 0.693 119.396 119.300 -0.996 0.000 2.413 59 C HA -0.093 4.379 4.460 0.021 0.000 0.277 59 C C 2.610 176.943 174.990 -1.094 0.000 1.228 59 C CA 1.215 59.402 59.018 -1.384 0.000 1.731 59 C CB -0.855 25.793 27.740 -1.821 0.000 2.042 59 C HN 0.607 nan 8.230 nan 0.000 0.468 60 K N 0.576 120.371 120.400 -1.010 0.000 2.026 60 K HA -0.199 4.133 4.320 0.021 0.000 0.208 60 K C 2.306 178.728 176.600 -0.296 0.000 1.048 60 K CA 1.593 57.536 56.287 -0.574 0.000 0.929 60 K CB -0.181 32.163 32.500 -0.260 0.000 0.713 60 K HN 0.269 nan 8.250 nan 0.000 0.439 61 R N 0.823 121.170 120.500 -0.255 0.000 2.062 61 R HA -0.097 4.256 4.340 0.021 0.000 0.231 61 R C 1.711 177.934 176.300 -0.128 0.000 1.136 61 R CA 2.192 58.205 56.100 -0.145 0.000 0.948 61 R CB -0.227 30.003 30.300 -0.115 0.000 0.845 61 R HN 0.288 nan 8.270 nan 0.000 0.430 62 D N -0.052 120.252 120.400 -0.160 0.000 2.144 62 D HA -0.119 4.533 4.640 0.021 0.000 0.199 62 D C 1.375 177.639 176.300 -0.059 0.000 0.984 62 D CA 1.127 55.083 54.000 -0.074 0.000 0.834 62 D CB 0.032 40.835 40.800 0.005 0.000 0.955 62 D HN 0.272 nan 8.370 nan 0.000 0.465 63 L N 0.178 121.328 121.223 -0.121 0.000 2.611 63 L HA 0.122 4.475 4.340 0.021 0.000 0.229 63 L C 0.109 176.958 176.870 -0.034 0.000 1.137 63 L CA -0.091 54.711 54.840 -0.064 0.000 0.901 63 L CB -0.225 41.784 42.059 -0.083 0.000 1.098 63 L HN -0.107 nan 8.230 nan 0.000 0.456 64 K N 0.675 121.047 120.400 -0.046 0.000 3.602 64 K HA -0.215 4.118 4.320 0.021 0.000 0.274 64 K C 0.060 176.683 176.600 0.038 0.000 0.864 64 K CA 0.357 56.639 56.287 -0.008 0.000 0.682 64 K CB -1.347 31.159 32.500 0.009 0.000 1.576 64 K HN 0.230 nan 8.250 nan 0.000 0.447 65 S N -1.579 114.147 115.700 0.043 0.000 2.566 65 S HA 0.486 4.969 4.470 0.021 0.000 0.273 65 S C 1.106 175.819 174.600 0.188 0.000 1.157 65 S CA -0.199 58.086 58.200 0.142 0.000 0.938 65 S CB 1.759 65.073 63.200 0.190 0.000 1.087 65 S HN 0.363 nan 8.310 nan 0.000 0.474 66 G N 2.163 111.093 108.800 0.216 0.000 2.443 66 G HA2 0.070 4.042 3.960 0.021 0.000 0.219 66 G HA3 0.070 4.042 3.960 0.021 0.000 0.219 66 G C 0.165 175.248 174.900 0.304 0.000 1.131 66 G CA 0.790 46.038 45.100 0.248 0.000 0.775 66 G HN 0.664 nan 8.290 nan 0.000 0.547 67 V N 1.428 121.508 119.914 0.277 0.000 2.347 67 V HA 0.661 4.793 4.120 0.021 0.000 0.280 67 V C -0.646 175.501 176.094 0.088 0.000 1.021 67 V CA -0.747 61.634 62.300 0.135 0.000 0.847 67 V CB 0.374 32.319 31.823 0.203 0.000 0.990 67 V HN 0.338 nan 8.190 nan 0.000 0.444 68 F N 1.519 121.403 119.950 -0.109 0.000 2.668 68 F HA 0.817 5.357 4.527 0.021 0.000 0.309 68 F C -0.550 175.198 175.800 -0.088 0.000 1.117 68 F CA -0.802 57.116 58.000 -0.138 0.000 0.951 68 F CB 1.729 40.663 39.000 -0.110 0.000 1.323 68 F HN 0.193 nan 8.300 nan 0.000 0.451 69 T N 3.000 117.623 114.554 0.115 0.000 2.792 69 T HA 0.613 4.975 4.350 0.021 0.000 0.280 69 T C -0.438 174.395 174.700 0.222 0.000 0.990 69 T CA -0.376 61.754 62.100 0.049 0.000 0.960 69 T CB 1.247 70.123 68.868 0.013 0.000 0.939 69 T HN 0.542 nan 8.240 nan 0.000 0.439 70 I N 2.583 123.276 120.570 0.205 0.000 2.321 70 I HA 0.334 4.516 4.170 0.021 0.000 0.291 70 I C 0.496 176.744 176.117 0.219 0.000 0.998 70 I CA -0.480 61.010 61.300 0.316 0.000 1.227 70 I CB 1.468 39.697 38.000 0.380 0.000 1.368 70 I HN 0.500 nan 8.210 nan 0.000 0.466 71 S N 7.716 123.535 115.700 0.200 0.000 2.434 71 S HA 0.435 4.917 4.470 0.021 0.000 0.318 71 S C -0.597 174.083 174.600 0.132 0.000 1.062 71 S CA -0.629 57.645 58.200 0.123 0.000 1.116 71 S CB 0.221 63.465 63.200 0.074 0.000 0.977 71 S HN 0.469 nan 8.310 nan 0.000 0.480 72 I N 6.479 127.127 120.570 0.130 0.000 2.297 72 I HA 0.623 4.805 4.170 0.021 0.000 0.291 72 I C 1.071 177.233 176.117 0.075 0.000 1.033 72 I CA 0.920 62.305 61.300 0.143 0.000 1.253 72 I CB 0.172 38.305 38.000 0.222 0.000 1.396 72 I HN 0.882 nan 8.210 nan 0.000 0.476 73 G N 5.622 114.462 108.800 0.068 0.000 2.704 73 G HA2 -0.414 3.558 3.960 0.021 0.000 0.344 73 G HA3 -0.414 3.558 3.960 0.021 0.000 0.344 73 G C 0.948 175.856 174.900 0.013 0.000 1.200 73 G CA 0.672 45.791 45.100 0.032 0.000 0.962 73 G HN 1.170 nan 8.290 nan 0.000 0.552 74 G N 0.001 108.797 108.800 -0.006 0.000 2.411 74 G HA2 0.268 4.240 3.960 0.021 0.000 0.213 74 G HA3 0.268 4.240 3.960 0.021 0.000 0.213 74 G C 0.974 175.863 174.900 -0.017 0.000 1.166 74 G CA 1.250 46.340 45.100 -0.017 0.000 0.802 74 G HN 0.830 nan 8.290 nan 0.000 0.533 75 Q N 0.722 120.504 119.800 -0.030 0.000 2.297 75 Q HA 0.321 4.674 4.340 0.021 0.000 0.267 75 Q C -0.261 175.734 176.000 -0.009 0.000 1.006 75 Q CA -0.202 55.569 55.803 -0.052 0.000 0.896 75 Q CB 0.460 29.127 28.738 -0.117 0.000 1.186 75 Q HN 0.200 nan 8.270 nan 0.000 0.392 76 R N 2.401 122.892 120.500 -0.015 0.000 2.254 76 R HA 0.392 4.745 4.340 0.021 0.000 0.318 76 R C -1.207 175.102 176.300 0.015 0.000 1.031 76 R CA -0.451 55.656 56.100 0.011 0.000 0.905 76 R CB 1.242 31.540 30.300 -0.003 0.000 1.050 76 R HN 0.349 nan 8.270 nan 0.000 0.456 77 V N 3.196 123.139 119.914 0.049 0.000 2.380 77 V HA 0.211 4.344 4.120 0.021 0.000 0.286 77 V C -0.183 175.898 176.094 -0.022 0.000 1.015 77 V CA -0.720 61.609 62.300 0.048 0.000 0.834 77 V CB 1.811 33.714 31.823 0.134 0.000 1.009 77 V HN 0.757 nan 8.190 nan 0.000 0.428 78 T N 6.526 121.038 114.554 -0.070 0.000 2.767 78 T HA 0.603 4.965 4.350 0.021 0.000 0.288 78 T C -0.060 174.483 174.700 -0.262 0.000 0.963 78 T CA -0.014 61.988 62.100 -0.164 0.000 1.019 78 T CB 0.795 69.602 68.868 -0.101 0.000 0.923 78 T HN 0.377 nan 8.240 nan 0.000 0.468 79 I N 3.227 123.473 120.570 -0.541 0.000 2.336 79 I HA 0.252 4.434 4.170 0.021 0.000 0.292 79 I C -0.003 175.838 176.117 -0.461 0.000 0.991 79 I CA -0.910 60.039 61.300 -0.584 0.000 1.227 79 I CB 1.673 39.138 38.000 -0.891 0.000 1.366 79 I HN 0.300 nan 8.210 nan 0.000 0.466 80 V N 6.737 126.479 119.914 -0.287 0.000 2.287 80 V HA 0.120 4.253 4.120 0.021 0.000 0.246 80 V C 1.265 177.322 176.094 -0.061 0.000 1.165 80 V CA 0.151 62.373 62.300 -0.131 0.000 1.088 80 V CB 0.279 32.051 31.823 -0.084 0.000 1.242 80 V HN 1.049 nan 8.190 nan 0.000 0.497 81 G N 2.436 111.237 108.800 0.001 0.000 2.986 81 G HA2 -0.010 3.963 3.960 0.021 0.000 0.213 81 G HA3 -0.010 3.963 3.960 0.021 0.000 0.213 81 G C 0.383 175.387 174.900 0.174 0.000 1.156 81 G CA -0.092 45.079 45.100 0.118 0.000 0.763 81 G HN 0.601 nan 8.290 nan 0.000 0.547 82 D N 0.482 120.987 120.400 0.176 0.000 2.359 82 D HA 0.306 4.959 4.640 0.021 0.000 0.230 82 D C -1.573 174.797 176.300 0.117 0.000 1.118 82 D CA -2.350 51.753 54.000 0.172 0.000 0.844 82 D CB 2.094 43.010 40.800 0.194 0.000 1.059 82 D HN -0.065 nan 8.370 nan 0.000 0.493 83 P HA -0.115 nan 4.420 nan 0.000 0.220 83 P C 1.023 178.056 177.300 -0.445 0.000 1.148 83 P CA 0.897 63.709 63.100 -0.480 0.000 0.803 83 P CB 0.120 31.564 31.700 -0.426 0.000 0.782 84 H N -0.431 118.574 119.070 -0.108 0.000 2.456 84 H HA -0.039 4.529 4.556 0.021 0.000 0.296 84 H C 1.043 176.389 175.328 0.031 0.000 1.079 84 H CA 1.018 57.041 56.048 -0.040 0.000 1.322 84 H CB -0.051 29.704 29.762 -0.012 0.000 1.388 84 H HN 0.255 nan 8.280 nan 0.000 0.538 85 E N -0.049 120.262 120.200 0.186 0.000 2.463 85 E HA 0.004 4.366 4.350 0.021 0.000 0.193 85 E C 1.444 178.233 176.600 0.315 0.000 1.041 85 E CA -0.098 56.434 56.400 0.220 0.000 0.879 85 E CB -0.174 29.645 29.700 0.199 0.000 0.997 85 E HN 0.673 nan 8.360 nan 0.000 0.478 86 H N 1.001 120.195 119.070 0.207 0.000 2.325 86 H HA -0.166 4.402 4.556 0.020 0.000 0.293 86 H C 2.282 177.877 175.328 0.445 0.000 1.106 86 H CA 1.805 58.056 56.048 0.339 0.000 1.247 86 H CB 0.285 30.252 29.762 0.342 0.000 1.359 86 H HN 0.190 nan 8.280 nan 0.000 0.488 87 S N 0.674 116.641 115.700 0.445 0.000 2.453 87 S HA -0.068 4.415 4.470 0.021 0.000 0.231 87 S C 1.974 176.737 174.600 0.271 0.000 1.005 87 S CA 0.310 58.728 58.200 0.364 0.000 0.949 87 S CB 0.056 63.401 63.200 0.241 0.000 0.774 87 S HN 0.242 nan 8.310 nan 0.000 0.510 88 R N 0.395 121.034 120.500 0.231 0.000 2.159 88 R HA 0.050 4.402 4.340 0.021 0.000 0.237 88 R C 1.775 178.162 176.300 0.144 0.000 1.131 88 R CA 1.227 57.425 56.100 0.163 0.000 0.982 88 R CB -1.182 29.209 30.300 0.151 0.000 0.868 88 R HN 0.670 nan 8.270 nan 0.000 0.453 89 F N -0.460 119.484 119.950 -0.009 0.000 2.220 89 F HA 0.013 4.552 4.527 0.020 0.000 0.290 89 F C 1.680 177.347 175.800 -0.221 0.000 1.080 89 F CA 0.836 58.721 58.000 -0.192 0.000 1.318 89 F CB -0.177 38.572 39.000 -0.420 0.000 1.063 89 F HN -0.197 nan 8.300 nan 0.000 0.498 90 F N -0.244 119.847 119.950 0.236 0.000 2.367 90 F HA -0.007 4.533 4.527 0.022 0.000 0.298 90 F C 2.823 178.648 175.800 0.041 0.000 1.094 90 F CA 1.200 59.288 58.000 0.147 0.000 1.409 90 F CB -1.020 38.130 39.000 0.249 0.000 1.064 90 F HN 0.048 nan 8.300 nan 0.000 0.528 91 S N -0.473 115.343 115.700 0.192 0.000 2.345 91 S HA 0.033 4.516 4.470 0.021 0.000 0.219 91 S C -1.599 173.022 174.600 0.035 0.000 1.031 91 S CA 0.164 58.433 58.200 0.115 0.000 0.984 91 S CB -1.056 62.209 63.200 0.109 0.000 0.874 91 S HN -0.039 nan 8.310 nan 0.000 0.451 92 P HA 0.170 nan 4.420 nan 0.000 0.269 92 P C -0.157 177.126 177.300 -0.028 0.000 1.209 92 P CA 0.122 63.208 63.100 -0.024 0.000 0.776 92 P CB 0.451 32.122 31.700 -0.049 0.000 0.876 93 R N 1.770 122.261 120.500 -0.015 0.000 2.668 93 R HA 0.183 4.536 4.340 0.021 0.000 0.268 93 R C 1.735 178.054 176.300 0.033 0.000 1.232 93 R CA -0.443 55.654 56.100 -0.004 0.000 1.166 93 R CB 0.065 30.363 30.300 -0.004 0.000 1.179 93 R HN 0.491 nan 8.270 nan 0.000 0.606 94 N N 1.140 119.889 118.700 0.081 0.000 2.289 94 N HA -0.155 4.598 4.740 0.021 0.000 0.184 94 N C 0.922 176.456 175.510 0.041 0.000 1.016 94 N CA 1.181 54.296 53.050 0.108 0.000 0.872 94 N CB 0.054 38.647 38.487 0.176 0.000 0.973 94 N HN 0.442 nan 8.380 nan 0.000 0.433 95 E N 0.617 120.826 120.200 0.016 0.000 2.274 95 E HA 0.051 4.413 4.350 0.021 0.000 0.194 95 E C 1.712 178.300 176.600 -0.020 0.000 0.996 95 E CA 0.466 56.857 56.400 -0.016 0.000 0.840 95 E CB 0.093 29.776 29.700 -0.029 0.000 0.772 95 E HN 0.440 nan 8.360 nan 0.000 0.491 96 I N -0.787 119.773 120.570 -0.018 0.000 2.899 96 I HA 0.052 4.235 4.170 0.021 0.000 0.257 96 I C 0.336 176.428 176.117 -0.042 0.000 1.115 96 I CA 0.290 61.574 61.300 -0.027 0.000 1.451 96 I CB 0.453 38.438 38.000 -0.026 0.000 1.251 96 I HN -0.098 nan 8.210 nan 0.000 0.456 97 L N 0.946 122.135 121.223 -0.055 0.000 2.342 97 L HA 0.379 4.731 4.340 0.021 0.000 0.276 97 L C -0.417 176.412 176.870 -0.069 0.000 0.997 97 L CA -0.263 54.519 54.840 -0.098 0.000 0.838 97 L CB 1.719 43.657 42.059 -0.201 0.000 1.224 97 L HN 0.009 nan 8.230 nan 0.000 0.416 98 S N 4.418 120.078 115.700 -0.067 0.000 2.437 98 S HA 0.523 5.005 4.470 0.021 0.000 0.305 98 S C -1.747 172.796 174.600 -0.095 0.000 1.109 98 S CA -1.460 56.721 58.200 -0.031 0.000 1.099 98 S CB 1.497 64.688 63.200 -0.014 0.000 1.004 98 S HN 0.402 nan 8.310 nan 0.000 0.475 99 P HA 0.051 nan 4.420 nan 0.000 0.226 99 P C 1.365 178.571 177.300 -0.156 0.000 1.161 99 P CA 0.308 63.286 63.100 -0.204 0.000 0.804 99 P CB 0.143 31.794 31.700 -0.083 0.000 0.829 100 R N 0.641 121.183 120.500 0.070 0.000 2.133 100 R HA -0.210 4.142 4.340 0.021 0.000 0.245 100 R C 2.202 178.525 176.300 0.037 0.000 1.137 100 R CA 2.173 58.359 56.100 0.143 0.000 0.947 100 R CB -0.540 29.850 30.300 0.149 0.000 0.865 100 R HN 0.328 nan 8.270 nan 0.000 0.437 101 E N -0.418 119.762 120.200 -0.035 0.000 2.158 101 E HA -0.114 4.248 4.350 0.021 0.000 0.191 101 E C 1.914 178.472 176.600 -0.070 0.000 0.982 101 E CA 1.235 57.607 56.400 -0.047 0.000 0.823 101 E CB 0.141 29.806 29.700 -0.059 0.000 0.766 101 E HN 0.333 nan 8.360 nan 0.000 0.468 102 V N -1.775 118.038 119.914 -0.168 0.000 3.129 102 V HA -0.090 4.042 4.120 0.021 0.000 0.259 102 V C 1.264 177.330 176.094 -0.047 0.000 1.116 102 V CA 1.072 63.304 62.300 -0.113 0.000 1.127 102 V CB -0.733 30.915 31.823 -0.291 0.000 0.742 102 V HN 0.248 nan 8.190 nan 0.000 0.474 103 Y N 1.056 121.352 120.300 -0.007 0.000 2.485 103 Y HA 0.185 4.747 4.550 0.021 0.000 0.260 103 Y C 2.305 178.224 175.900 0.033 0.000 1.173 103 Y CA 0.135 58.186 58.100 -0.082 0.000 1.252 103 Y CB -0.012 38.164 38.460 -0.473 0.000 1.123 103 Y HN 0.211 nan 8.280 nan 0.000 0.524 104 T N -0.182 114.486 114.554 0.190 0.000 2.996 104 T HA -0.247 4.116 4.350 0.021 0.000 0.271 104 T C 2.289 177.072 174.700 0.138 0.000 1.126 104 T CA 1.434 63.626 62.100 0.153 0.000 1.103 104 T CB -0.740 68.185 68.868 0.095 0.000 0.870 104 T HN 0.483 nan 8.240 nan 0.000 0.528 105 I N 0.938 121.618 120.570 0.183 0.000 2.361 105 I HA 0.019 4.202 4.170 0.021 0.000 0.251 105 I C 2.496 178.624 176.117 0.019 0.000 1.133 105 I CA 1.430 62.807 61.300 0.129 0.000 1.413 105 I CB -1.101 37.007 38.000 0.180 0.000 1.073 105 I HN 0.247 nan 8.210 nan 0.000 0.424 106 M N -0.020 119.588 119.600 0.013 0.000 2.229 106 M HA -0.129 4.364 4.480 0.021 0.000 0.264 106 M C 2.337 178.496 176.300 -0.236 0.000 1.063 106 M CA 1.880 57.080 55.300 -0.165 0.000 1.114 106 M CB -1.970 30.604 32.600 -0.043 0.000 1.387 106 M HN 0.565 nan 8.290 nan 0.000 0.420 107 T N 1.748 116.277 114.554 -0.042 0.000 2.649 107 T HA -0.139 4.223 4.350 0.021 0.000 0.268 107 T C -0.713 173.949 174.700 -0.063 0.000 1.036 107 T CA 1.958 64.061 62.100 0.004 0.000 1.157 107 T CB -1.366 67.540 68.868 0.065 0.000 0.861 107 T HN 0.254 nan 8.240 nan 0.000 0.445 108 P HA 0.042 nan 4.420 nan 0.000 0.221 108 P C 1.542 178.752 177.300 -0.151 0.000 1.150 108 P CA 0.439 63.491 63.100 -0.080 0.000 0.800 108 P CB -0.185 31.474 31.700 -0.068 0.000 0.787 109 V N -1.243 118.471 119.914 -0.333 0.000 2.307 109 V HA -0.205 3.928 4.120 0.021 0.000 0.245 109 V C 1.884 177.795 176.094 -0.305 0.000 1.045 109 V CA 1.896 63.906 62.300 -0.484 0.000 1.024 109 V CB -1.307 29.923 31.823 -0.989 0.000 0.651 109 V HN -0.006 nan 8.190 nan 0.000 0.449 110 F N 0.442 120.327 119.950 -0.108 0.000 2.714 110 F HA 0.581 5.121 4.527 0.021 0.000 0.294 110 F C 1.305 177.065 175.800 -0.065 0.000 1.120 110 F CA 0.024 57.974 58.000 -0.083 0.000 1.398 110 F CB -0.751 38.213 39.000 -0.061 0.000 1.120 110 F HN 0.291 nan 8.300 nan 0.000 0.589 111 G N 0.634 109.496 108.800 0.102 0.000 2.697 111 G HA2 -0.153 3.820 3.960 0.021 0.000 0.686 111 G HA3 -0.153 3.820 3.960 0.021 0.000 0.686 111 G C 0.387 175.420 174.900 0.221 0.000 1.179 111 G CA -0.618 44.554 45.100 0.120 0.000 0.765 111 G HN -0.060 nan 8.290 nan 0.000 0.649 112 E N 0.384 120.745 120.200 0.267 0.000 2.187 112 E HA -0.137 4.226 4.350 0.021 0.000 0.199 112 E C 2.355 179.067 176.600 0.187 0.000 1.004 112 E CA 1.910 58.423 56.400 0.189 0.000 0.813 112 E CB -0.292 29.470 29.700 0.104 0.000 0.736 112 E HN 1.023 nan 8.360 nan 0.000 0.468 113 G N 0.134 109.103 108.800 0.282 0.000 3.448 113 G HA2 0.266 4.239 3.960 0.021 0.000 0.261 113 G HA3 0.266 4.239 3.960 0.021 0.000 0.261 113 G C 0.034 175.037 174.900 0.173 0.000 1.173 113 G CA -0.170 45.041 45.100 0.186 0.000 0.835 113 G HN -0.043 nan 8.290 nan 0.000 0.534 114 V N -0.269 119.748 119.914 0.171 0.000 2.680 114 V HA 0.738 4.871 4.120 0.021 0.000 0.309 114 V C 1.063 177.217 176.094 0.101 0.000 1.052 114 V CA -0.129 62.250 62.300 0.132 0.000 0.908 114 V CB 0.957 32.857 31.823 0.128 0.000 1.001 114 V HN 0.703 nan 8.190 nan 0.000 0.431 115 A N 3.480 126.298 122.820 -0.004 0.000 5.251 115 A HA -0.327 4.005 4.320 0.021 0.000 0.334 115 A C 1.092 178.594 177.584 -0.137 0.000 1.764 115 A CA 2.378 54.306 52.037 -0.182 0.000 0.708 115 A CB -1.946 16.897 19.000 -0.262 0.000 1.420 115 A HN 1.095 nan 8.150 nan 0.000 0.394 116 Y N -0.210 120.200 120.300 0.183 0.000 2.403 116 Y HA 0.176 4.739 4.550 0.021 0.000 0.291 116 Y C 2.792 178.780 175.900 0.146 0.000 1.143 116 Y CA 1.549 59.756 58.100 0.178 0.000 1.257 116 Y CB -0.597 38.002 38.460 0.231 0.000 0.984 116 Y HN 0.735 nan 8.280 nan 0.000 0.550 117 A N -0.256 122.708 122.820 0.241 0.000 2.251 117 A HA 0.506 4.839 4.320 0.021 0.000 0.209 117 A C 1.235 178.896 177.584 0.128 0.000 1.187 117 A CA 0.335 52.477 52.037 0.174 0.000 0.823 117 A CB -0.582 18.515 19.000 0.162 0.000 0.846 117 A HN 0.170 nan 8.150 nan 0.000 0.486 118 A N 2.013 124.900 122.820 0.112 0.000 2.269 118 A HA 0.604 4.936 4.320 0.021 0.000 0.302 118 A C -2.511 175.114 177.584 0.068 0.000 1.266 118 A CA -1.611 50.469 52.037 0.073 0.000 0.894 118 A CB 0.092 19.125 19.000 0.055 0.000 1.147 118 A HN 0.244 nan 8.150 nan 0.000 0.537 119 P HA 0.067 nan 4.420 nan 0.000 0.274 119 P C -0.325 177.023 177.300 0.081 0.000 1.231 119 P CA -0.186 62.965 63.100 0.084 0.000 0.790 119 P CB 0.352 32.092 31.700 0.067 0.000 0.951 120 Y N 4.401 124.703 120.300 0.003 0.000 3.059 120 Y HA -0.086 4.477 4.550 0.021 0.000 0.343 120 Y C -1.184 174.695 175.900 -0.035 0.000 1.273 120 Y CA -0.203 57.893 58.100 -0.007 0.000 1.572 120 Y CB -0.148 38.313 38.460 0.003 0.000 1.228 120 Y HN 0.337 nan 8.280 nan 0.000 0.610 121 P HA 0.177 nan 4.420 nan 0.000 0.268 121 P C 0.356 177.448 177.300 -0.347 0.000 1.329 121 P CA 0.394 62.976 63.100 -0.862 0.000 0.899 121 P CB 0.407 31.540 31.700 -0.946 0.000 1.378 122 R N -0.526 119.826 120.500 -0.246 0.000 2.189 122 R HA 0.086 4.439 4.340 0.021 0.000 0.218 122 R C 2.207 178.478 176.300 -0.048 0.000 1.074 122 R CA 0.822 56.824 56.100 -0.164 0.000 0.991 122 R CB -0.536 29.595 30.300 -0.283 0.000 0.883 122 R HN 0.254 nan 8.270 nan 0.000 0.457 123 M N 1.079 120.655 119.600 -0.040 0.000 2.059 123 M HA -0.191 4.301 4.480 0.021 0.000 0.259 123 M C 2.060 178.331 176.300 -0.048 0.000 1.072 123 M CA 1.764 57.052 55.300 -0.020 0.000 1.117 123 M CB -0.043 32.572 32.600 0.026 0.000 1.320 123 M HN -0.047 nan 8.290 nan 0.000 0.408 124 R N 0.105 120.581 120.500 -0.040 0.000 2.127 124 R HA -0.170 4.183 4.340 0.021 0.000 0.238 124 R C 2.013 178.219 176.300 -0.157 0.000 1.134 124 R CA 2.002 58.065 56.100 -0.061 0.000 0.975 124 R CB -0.464 29.815 30.300 -0.034 0.000 0.865 124 R HN 0.633 nan 8.270 nan 0.000 0.447 125 E N 0.478 120.552 120.200 -0.210 0.000 2.072 125 E HA -0.169 4.194 4.350 0.021 0.000 0.190 125 E C 2.104 178.276 176.600 -0.714 0.000 0.982 125 E CA 0.810 56.943 56.400 -0.444 0.000 0.803 125 E CB 0.071 29.606 29.700 -0.275 0.000 0.755 125 E HN 0.392 nan 8.360 nan 0.000 0.453 126 Q N 0.605 120.257 119.800 -0.248 0.000 2.084 126 Q HA -0.143 4.210 4.340 0.021 0.000 0.202 126 Q C 2.342 178.281 176.000 -0.102 0.000 0.978 126 Q CA 1.088 56.853 55.803 -0.062 0.000 0.844 126 Q CB -0.100 28.694 28.738 0.092 0.000 0.898 126 Q HN 0.288 nan 8.270 nan 0.000 0.426 127 L N 0.773 121.920 121.223 -0.126 0.000 2.042 127 L HA -0.222 4.130 4.340 0.021 0.000 0.210 127 L C 1.924 178.739 176.870 -0.092 0.000 1.076 127 L CA 0.862 55.647 54.840 -0.091 0.000 0.749 127 L CB -0.589 41.431 42.059 -0.065 0.000 0.893 127 L HN 0.322 nan 8.230 nan 0.000 0.432 128 N N -0.240 118.354 118.700 -0.176 0.000 2.244 128 N HA -0.141 4.612 4.740 0.021 0.000 0.183 128 N C 1.724 177.200 175.510 -0.056 0.000 1.016 128 N CA 1.150 54.113 53.050 -0.145 0.000 0.866 128 N CB -0.259 38.105 38.487 -0.204 0.000 0.980 128 N HN 0.162 nan 8.380 nan 0.000 0.430 129 F N 1.237 121.168 119.950 -0.032 0.000 2.095 129 F HA -0.107 4.432 4.527 0.020 0.000 0.298 129 F C 2.249 178.023 175.800 -0.042 0.000 1.104 129 F CA 0.341 58.312 58.000 -0.048 0.000 1.232 129 F CB -1.209 37.745 39.000 -0.077 0.000 0.987 129 F HN 0.006 nan 8.300 nan 0.000 0.475 130 L N 0.737 122.037 121.223 0.128 0.000 2.012 130 L HA -0.134 4.219 4.340 0.021 0.000 0.210 130 L C 2.359 179.239 176.870 0.016 0.000 1.073 130 L CA 2.085 56.950 54.840 0.041 0.000 0.748 130 L CB -1.392 40.660 42.059 -0.011 0.000 0.891 130 L HN 0.073 nan 8.230 nan 0.000 0.431 131 A N -1.009 121.815 122.820 0.008 0.000 1.933 131 A HA -0.255 4.078 4.320 0.021 0.000 0.218 131 A C 2.248 179.842 177.584 0.017 0.000 1.175 131 A CA 1.734 53.770 52.037 -0.002 0.000 0.628 131 A CB -0.701 18.292 19.000 -0.012 0.000 0.814 131 A HN 0.569 nan 8.150 nan 0.000 0.444 132 E N -0.450 119.781 120.200 0.052 0.000 2.118 132 E HA -0.181 4.182 4.350 0.021 0.000 0.195 132 E C 1.904 178.542 176.600 0.064 0.000 0.992 132 E CA 1.325 57.766 56.400 0.068 0.000 0.804 132 E CB -0.000 29.765 29.700 0.109 0.000 0.741 132 E HN 0.476 nan 8.360 nan 0.000 0.458 133 E N -0.167 120.068 120.200 0.059 0.000 2.208 133 E HA -0.068 4.295 4.350 0.021 0.000 0.193 133 E C 1.848 178.482 176.600 0.057 0.000 0.988 133 E CA 0.524 56.958 56.400 0.058 0.000 0.828 133 E CB 0.013 29.741 29.700 0.046 0.000 0.763 133 E HN 0.353 nan 8.360 nan 0.000 0.478 134 L N 0.339 121.576 121.223 0.023 0.000 2.552 134 L HA -0.011 4.341 4.340 0.021 0.000 0.227 134 L C 2.288 179.139 176.870 -0.032 0.000 1.146 134 L CA 0.506 55.358 54.840 0.021 0.000 0.858 134 L CB -0.282 41.766 42.059 -0.018 0.000 0.969 134 L HN 0.069 nan 8.230 nan 0.000 0.451 135 T N 0.943 115.479 114.554 -0.029 0.000 2.822 135 T HA -0.201 4.161 4.350 0.021 0.000 0.270 135 T C 1.881 176.465 174.700 -0.193 0.000 1.064 135 T CA 1.642 63.683 62.100 -0.098 0.000 1.131 135 T CB -0.332 68.569 68.868 0.054 0.000 0.858 135 T HN 0.542 nan 8.240 nan 0.000 0.483 136 I N 0.218 120.790 120.570 0.003 0.000 2.315 136 I HA -0.115 4.067 4.170 0.021 0.000 0.251 136 I C 2.520 178.404 176.117 -0.389 0.000 1.125 136 I CA 1.763 63.097 61.300 0.057 0.000 1.392 136 I CB -0.826 37.296 38.000 0.202 0.000 1.065 136 I HN 0.158 nan 8.210 nan 0.000 0.424 137 A N 1.321 123.684 122.820 -0.761 0.000 2.076 137 A HA -0.170 4.162 4.320 0.021 0.000 0.220 137 A C 2.129 179.322 177.584 -0.652 0.000 1.160 137 A CA 1.763 53.046 52.037 -1.256 0.000 0.653 137 A CB -0.640 17.929 19.000 -0.719 0.000 0.801 137 A HN 0.633 nan 8.150 nan 0.000 0.455 138 K N -1.267 118.692 120.400 -0.736 0.000 2.437 138 K HA 0.266 4.598 4.320 0.021 0.000 0.198 138 K C -1.121 174.737 176.600 -1.238 0.000 1.024 138 K CA -0.063 55.690 56.287 -0.890 0.000 1.148 138 K CB 0.145 32.043 32.500 -1.003 0.000 0.860 138 K HN 0.441 nan 8.250 nan 0.000 0.515 139 F N -0.208 119.519 119.950 -0.372 0.000 2.578 139 F HA 0.241 4.778 4.527 0.017 0.000 0.311 139 F C 1.304 176.850 175.800 -0.423 0.000 1.094 139 F CA -1.387 56.372 58.000 -0.403 0.000 0.923 139 F CB 1.398 40.285 39.000 -0.189 0.000 1.230 139 F HN -0.244 nan 8.300 nan 0.000 0.450 140 Q N 1.240 120.892 119.800 -0.247 0.000 2.188 140 Q HA -0.371 3.982 4.340 0.021 0.000 0.217 140 Q C 2.098 178.156 176.000 0.097 0.000 1.018 140 Q CA 2.746 58.484 55.803 -0.108 0.000 0.910 140 Q CB -0.476 28.245 28.738 -0.028 0.000 0.979 140 Q HN 0.954 nan 8.270 nan 0.000 0.413 141 N N 0.033 118.802 118.700 0.116 0.000 2.289 141 N HA -0.189 4.563 4.740 0.021 0.000 0.184 141 N C 1.463 177.070 175.510 0.162 0.000 1.016 141 N CA 1.303 54.424 53.050 0.120 0.000 0.872 141 N CB -0.833 37.715 38.487 0.100 0.000 0.973 141 N HN 0.246 nan 8.380 nan 0.000 0.433 142 F N 1.053 121.038 119.950 0.059 0.000 2.069 142 F HA -0.130 4.408 4.527 0.018 0.000 0.298 142 F C 2.426 178.232 175.800 0.009 0.000 1.113 142 F CA 1.648 59.667 58.000 0.031 0.000 1.214 142 F CB -0.382 38.647 39.000 0.048 0.000 0.978 142 F HN 0.130 nan 8.300 nan 0.000 0.474 143 V N 1.076 121.083 119.914 0.154 0.000 2.237 143 V HA -0.226 3.907 4.120 0.021 0.000 0.245 143 V C -0.414 175.649 176.094 -0.050 0.000 1.046 143 V CA 2.421 64.722 62.300 0.002 0.000 1.007 143 V CB -1.853 30.012 31.823 0.071 0.000 0.638 143 V HN 0.187 nan 8.190 nan 0.000 0.445 144 P HA -0.117 nan 4.420 nan 0.000 0.221 144 P C 1.399 178.692 177.300 -0.013 0.000 1.145 144 P CA 1.764 64.870 63.100 0.011 0.000 0.795 144 P CB -0.103 31.616 31.700 0.032 0.000 0.775 145 A N -1.245 121.531 122.820 -0.074 0.000 1.970 145 A HA -0.055 4.278 4.320 0.021 0.000 0.216 145 A C 2.106 179.598 177.584 -0.152 0.000 1.170 145 A CA 0.945 52.916 52.037 -0.111 0.000 0.645 145 A CB -1.273 17.651 19.000 -0.127 0.000 0.816 145 A HN 0.112 nan 8.150 nan 0.000 0.447 146 I N -0.863 119.554 120.570 -0.256 0.000 2.277 146 I HA -0.228 3.954 4.170 0.021 0.000 0.243 146 I C 2.704 178.743 176.117 -0.130 0.000 1.094 146 I CA 1.506 62.648 61.300 -0.262 0.000 1.393 146 I CB -0.225 37.524 38.000 -0.418 0.000 1.078 146 I HN 0.476 nan 8.210 nan 0.000 0.417 147 Q N 0.393 120.143 119.800 -0.084 0.000 2.061 147 Q HA -0.332 4.020 4.340 0.021 0.000 0.204 147 Q C 2.203 178.204 176.000 0.001 0.000 0.984 147 Q CA 2.210 57.995 55.803 -0.029 0.000 0.846 147 Q CB -0.206 28.532 28.738 -0.001 0.000 0.902 147 Q HN 0.581 nan 8.270 nan 0.000 0.421 148 H N -0.481 118.551 119.070 -0.062 0.000 2.321 148 H HA -0.152 4.416 4.556 0.020 0.000 0.300 148 H C 1.980 177.275 175.328 -0.055 0.000 1.087 148 H CA 1.882 57.902 56.048 -0.046 0.000 1.319 148 H CB 0.075 29.812 29.762 -0.042 0.000 1.379 148 H HN 0.326 nan 8.280 nan 0.000 0.501 149 E N 0.024 120.294 120.200 0.118 0.000 2.085 149 E HA -0.127 4.235 4.350 0.021 0.000 0.194 149 E C 2.269 178.851 176.600 -0.031 0.000 0.994 149 E CA 1.410 57.837 56.400 0.045 0.000 0.801 149 E CB -0.408 29.282 29.700 -0.017 0.000 0.743 149 E HN 0.378 nan 8.360 nan 0.000 0.453 150 V N 0.617 120.489 119.914 -0.070 0.000 2.343 150 V HA -0.231 3.902 4.120 0.021 0.000 0.247 150 V C 2.382 178.425 176.094 -0.085 0.000 1.051 150 V CA 2.204 64.445 62.300 -0.098 0.000 1.036 150 V CB -0.464 31.290 31.823 -0.114 0.000 0.654 150 V HN 0.243 nan 8.190 nan 0.000 0.451 151 R N -0.043 120.400 120.500 -0.094 0.000 2.096 151 R HA -0.163 4.190 4.340 0.021 0.000 0.235 151 R C 2.442 178.656 176.300 -0.144 0.000 1.127 151 R CA 1.407 57.441 56.100 -0.110 0.000 0.968 151 R CB -0.337 29.888 30.300 -0.125 0.000 0.861 151 R HN 0.441 nan 8.270 nan 0.000 0.440 152 K N 0.450 120.761 120.400 -0.148 0.000 2.026 152 K HA -0.196 4.137 4.320 0.021 0.000 0.208 152 K C 1.912 178.443 176.600 -0.115 0.000 1.048 152 K CA 1.474 57.689 56.287 -0.121 0.000 0.929 152 K CB -0.204 32.264 32.500 -0.053 0.000 0.713 152 K HN 0.062 nan 8.250 nan 0.000 0.439 153 F N 1.654 121.465 119.950 -0.231 0.000 2.065 153 F HA -0.279 4.260 4.527 0.021 0.000 0.298 153 F C 2.206 177.723 175.800 -0.472 0.000 1.112 153 F CA 2.046 59.858 58.000 -0.313 0.000 1.212 153 F CB -0.266 38.523 39.000 -0.352 0.000 0.975 153 F HN 0.002 nan 8.300 nan 0.000 0.476 154 M N 0.310 119.622 119.600 -0.480 0.000 2.080 154 M HA -0.238 4.254 4.480 0.021 0.000 0.260 154 M C 2.465 178.523 176.300 -0.403 0.000 1.068 154 M CA 2.084 56.952 55.300 -0.721 0.000 1.109 154 M CB -0.846 31.503 32.600 -0.418 0.000 1.342 154 M HN 0.329 nan 8.290 nan 0.000 0.405 155 A N -0.166 122.515 122.820 -0.231 0.000 1.940 155 A HA -0.205 4.128 4.320 0.021 0.000 0.219 155 A C 1.961 179.449 177.584 -0.160 0.000 1.176 155 A CA 1.959 53.917 52.037 -0.131 0.000 0.631 155 A CB -0.677 18.261 19.000 -0.102 0.000 0.814 155 A HN 0.591 nan 8.150 nan 0.000 0.446 156 E N -1.221 118.823 120.200 -0.261 0.000 2.385 156 E HA 0.006 4.369 4.350 0.021 0.000 0.194 156 E C 1.007 177.437 176.600 -0.284 0.000 1.013 156 E CA 0.434 56.696 56.400 -0.231 0.000 0.866 156 E CB 0.076 29.642 29.700 -0.223 0.000 0.832 156 E HN 0.630 nan 8.360 nan 0.000 0.500 157 N N -0.755 117.653 118.700 -0.486 0.000 2.419 157 N HA 0.003 4.756 4.740 0.021 0.000 0.216 157 N C -0.016 175.477 175.510 -0.029 0.000 1.118 157 N CA 0.200 52.994 53.050 -0.426 0.000 0.850 157 N CB 0.557 38.437 38.487 -1.012 0.000 1.292 157 N HN 0.133 nan 8.380 nan 0.000 0.467 158 W N 2.480 123.573 121.300 -0.345 0.000 2.220 158 W HA 0.363 5.035 4.660 0.020 0.000 0.380 158 W C 1.336 177.836 176.519 -0.031 0.000 0.682 158 W CA -1.300 55.873 57.345 -0.287 0.000 2.400 158 W CB -0.675 28.236 29.460 -0.916 0.000 1.825 158 W HN -0.166 nan 8.180 nan 0.000 0.687 159 K N 0.429 120.944 120.400 0.190 0.000 2.044 159 K HA -0.181 4.152 4.320 0.021 0.000 0.210 159 K C 0.583 177.286 176.600 0.172 0.000 1.049 159 K CA 1.415 57.778 56.287 0.128 0.000 0.927 159 K CB -0.158 32.384 32.500 0.070 0.000 0.713 159 K HN 0.360 nan 8.250 nan 0.000 0.443 160 E N 0.093 120.428 120.200 0.225 0.000 2.318 160 E HA 0.116 4.479 4.350 0.021 0.000 0.265 160 E C 0.336 177.100 176.600 0.273 0.000 1.069 160 E CA -0.079 56.429 56.400 0.179 0.000 0.893 160 E CB 1.002 30.762 29.700 0.100 0.000 1.076 160 E HN 0.196 nan 8.360 nan 0.000 0.414 161 D N 1.348 121.844 120.400 0.161 0.000 2.363 161 D HA -0.061 4.591 4.640 0.021 0.000 0.226 161 D C 0.007 176.371 176.300 0.107 0.000 1.020 161 D CA 0.894 54.999 54.000 0.176 0.000 0.892 161 D CB 0.394 41.237 40.800 0.072 0.000 0.900 161 D HN 0.373 nan 8.370 nan 0.000 0.531 162 E N -0.340 119.818 120.200 -0.071 0.000 2.390 162 E HA 0.527 4.889 4.350 0.021 0.000 0.277 162 E C -1.203 175.017 176.600 -0.634 0.000 0.939 162 E CA -0.789 55.370 56.400 -0.401 0.000 0.769 162 E CB 2.449 32.011 29.700 -0.229 0.000 1.251 162 E HN 0.037 nan 8.360 nan 0.000 0.450 163 G N 0.765 108.961 108.800 -1.006 0.000 2.404 163 G HA2 0.366 4.338 3.960 0.021 0.000 0.298 163 G HA3 0.366 4.338 3.960 0.021 0.000 0.298 163 G C -1.729 172.814 174.900 -0.596 0.000 1.577 163 G CA -0.535 44.113 45.100 -0.753 0.000 0.847 163 G HN 0.359 nan 8.290 nan 0.000 0.598 164 V N 1.518 121.287 119.914 -0.242 0.000 2.435 164 V HA 0.793 4.925 4.120 0.021 0.000 0.290 164 V C 0.439 176.509 176.094 -0.041 0.000 1.030 164 V CA -0.448 61.771 62.300 -0.135 0.000 0.881 164 V CB 0.962 32.731 31.823 -0.090 0.000 0.983 164 V HN 0.929 nan 8.190 nan 0.000 0.445 165 I N 1.252 121.809 120.570 -0.022 0.000 3.095 165 I HA 0.628 4.810 4.170 0.021 0.000 0.310 165 I C -0.740 175.385 176.117 0.013 0.000 1.196 165 I CA -1.038 60.278 61.300 0.027 0.000 0.985 165 I CB 2.474 40.497 38.000 0.038 0.000 1.250 165 I HN 0.495 nan 8.210 nan 0.000 0.446 166 N N 1.998 120.720 118.700 0.037 0.000 2.426 166 N HA 0.300 5.052 4.740 0.021 0.000 0.257 166 N C 0.441 175.953 175.510 0.004 0.000 1.002 166 N CA -0.671 52.382 53.050 0.005 0.000 0.942 166 N CB 1.349 39.838 38.487 0.002 0.000 1.112 166 N HN 0.779 nan 8.380 nan 0.000 0.499 167 L N 4.749 125.942 121.223 -0.050 0.000 2.093 167 L HA 0.044 4.396 4.340 0.021 0.000 0.208 167 L C 1.570 178.382 176.870 -0.097 0.000 1.085 167 L CA 1.378 56.169 54.840 -0.081 0.000 0.755 167 L CB -0.543 41.419 42.059 -0.163 0.000 0.904 167 L HN 0.710 nan 8.230 nan 0.000 0.435 168 L N -0.492 120.659 121.223 -0.120 0.000 2.083 168 L HA -0.164 4.188 4.340 0.021 0.000 0.209 168 L C 2.348 179.166 176.870 -0.086 0.000 1.083 168 L CA 1.738 56.495 54.840 -0.139 0.000 0.752 168 L CB -0.628 41.327 42.059 -0.173 0.000 0.899 168 L HN 0.400 nan 8.230 nan 0.000 0.433 169 E N -0.861 119.315 120.200 -0.039 0.000 2.112 169 E HA -0.157 4.205 4.350 0.021 0.000 0.190 169 E C 1.638 178.244 176.600 0.009 0.000 0.979 169 E CA 1.115 57.513 56.400 -0.004 0.000 0.814 169 E CB -0.132 29.586 29.700 0.031 0.000 0.762 169 E HN 0.528 nan 8.360 nan 0.000 0.460 170 D N 0.701 121.139 120.400 0.064 0.000 2.144 170 D HA -0.103 4.549 4.640 0.021 0.000 0.200 170 D C 1.969 178.127 176.300 -0.237 0.000 0.978 170 D CA 0.684 54.728 54.000 0.072 0.000 0.833 170 D CB -0.415 40.642 40.800 0.428 0.000 0.961 170 D HN 0.150 nan 8.370 nan 0.000 0.470 171 C N 0.617 119.823 119.300 -0.156 0.000 2.440 171 C HA 0.012 4.484 4.460 0.021 0.000 0.278 171 C C 2.760 177.617 174.990 -0.222 0.000 1.295 171 C CA 0.818 59.711 59.018 -0.207 0.000 1.738 171 C CB -1.164 26.484 27.740 -0.153 0.000 1.987 171 C HN 0.447 nan 8.230 nan 0.000 0.492 172 G N 0.774 109.472 108.800 -0.170 0.000 2.514 172 G HA2 -0.154 3.818 3.960 0.021 0.000 0.217 172 G HA3 -0.154 3.818 3.960 0.021 0.000 0.217 172 G C 1.911 176.696 174.900 -0.192 0.000 1.198 172 G CA 1.259 46.267 45.100 -0.153 0.000 0.780 172 G HN 0.609 nan 8.290 nan 0.000 0.565 173 A N 0.407 123.092 122.820 -0.225 0.000 1.908 173 A HA -0.013 4.319 4.320 0.021 0.000 0.218 173 A C 2.509 179.827 177.584 -0.442 0.000 1.181 173 A CA 2.007 53.887 52.037 -0.262 0.000 0.627 173 A CB -0.378 18.516 19.000 -0.178 0.000 0.818 173 A HN 0.411 nan 8.150 nan 0.000 0.445 174 M N -0.662 118.529 119.600 -0.681 0.000 2.159 174 M HA -0.095 4.398 4.480 0.021 0.000 0.263 174 M C 1.933 178.046 176.300 -0.312 0.000 1.063 174 M CA 1.149 56.096 55.300 -0.588 0.000 1.110 174 M CB -0.392 31.837 32.600 -0.618 0.000 1.374 174 M HN 0.322 nan 8.290 nan 0.000 0.411 175 I N -0.120 120.302 120.570 -0.247 0.000 2.252 175 I HA -0.231 3.952 4.170 0.021 0.000 0.245 175 I C 2.468 178.496 176.117 -0.147 0.000 1.102 175 I CA 1.359 62.563 61.300 -0.159 0.000 1.385 175 I CB -0.923 36.999 38.000 -0.130 0.000 1.064 175 I HN 0.275 nan 8.210 nan 0.000 0.414 176 I N 1.543 122.018 120.570 -0.157 0.000 2.202 176 I HA -0.248 3.935 4.170 0.021 0.000 0.242 176 I C 2.232 178.250 176.117 -0.164 0.000 1.091 176 I CA 1.588 62.803 61.300 -0.142 0.000 1.368 176 I CB -0.626 37.327 38.000 -0.079 0.000 1.058 176 I HN 0.177 nan 8.210 nan 0.000 0.410 177 N N 0.076 118.688 118.700 -0.147 0.000 2.120 177 N HA -0.173 4.579 4.740 0.021 0.000 0.188 177 N C 1.878 177.297 175.510 -0.151 0.000 1.024 177 N CA 2.213 55.187 53.050 -0.126 0.000 0.852 177 N CB -0.446 37.989 38.487 -0.087 0.000 1.003 177 N HN 0.611 nan 8.380 nan 0.000 0.424 178 T N -1.380 113.076 114.554 -0.164 0.000 2.896 178 T HA 0.139 4.501 4.350 0.021 0.000 0.263 178 T C 2.092 176.699 174.700 -0.155 0.000 1.050 178 T CA 1.034 63.033 62.100 -0.169 0.000 1.140 178 T CB -0.325 68.427 68.868 -0.193 0.000 0.877 178 T HN 0.135 nan 8.240 nan 0.000 0.457 179 A N 0.922 123.673 122.820 -0.116 0.000 1.883 179 A HA -0.064 4.268 4.320 0.021 0.000 0.217 179 A C 2.756 180.156 177.584 -0.306 0.000 1.186 179 A CA 1.634 53.631 52.037 -0.066 0.000 0.624 179 A CB -1.509 17.428 19.000 -0.104 0.000 0.822 179 A HN 0.704 nan 8.150 nan 0.000 0.444 180 C N -1.539 117.455 119.300 -0.510 0.000 2.429 180 C HA -0.079 4.393 4.460 0.021 0.000 0.277 180 C C 2.835 177.564 174.990 -0.434 0.000 1.262 180 C CA 1.358 59.853 59.018 -0.872 0.000 1.733 180 C CB -1.083 26.230 27.740 -0.712 0.000 2.010 180 C HN 0.723 nan 8.230 nan 0.000 0.483 181 Q N 0.179 119.841 119.800 -0.230 0.000 2.124 181 Q HA -0.143 4.210 4.340 0.021 0.000 0.202 181 Q C 2.135 178.091 176.000 -0.073 0.000 0.977 181 Q CA 1.951 57.684 55.803 -0.117 0.000 0.850 181 Q CB -0.620 28.055 28.738 -0.104 0.000 0.901 181 Q HN 0.722 nan 8.270 nan 0.000 0.429 182 C N -1.066 118.191 119.300 -0.071 0.000 2.450 182 C HA 0.055 4.528 4.460 0.021 0.000 0.279 182 C C 2.174 177.239 174.990 0.126 0.000 1.335 182 C CA 0.505 59.554 59.018 0.051 0.000 1.749 182 C CB -0.686 27.140 27.740 0.143 0.000 1.963 182 C HN 0.466 nan 8.230 nan 0.000 0.501 183 L N -2.460 118.790 121.223 0.045 0.000 2.717 183 L HA 0.335 4.687 4.340 0.021 0.000 0.239 183 L C -0.139 176.948 176.870 0.360 0.000 1.086 183 L CA 0.142 55.066 54.840 0.139 0.000 0.897 183 L CB 0.053 42.151 42.059 0.064 0.000 1.214 183 L HN 0.093 nan 8.230 nan 0.000 0.508 184 F N 0.847 120.786 119.950 -0.019 0.000 2.422 184 F HA 0.601 5.141 4.527 0.021 0.000 0.333 184 F C 1.077 176.872 175.800 -0.009 0.000 1.095 184 F CA -1.875 56.109 58.000 -0.027 0.000 1.038 184 F CB 0.554 39.524 39.000 -0.050 0.000 1.156 184 F HN -0.183 nan 8.300 nan 0.000 0.483 185 G N 0.842 109.748 108.800 0.177 0.000 2.634 185 G HA2 0.153 4.125 3.960 0.021 0.000 0.255 185 G HA3 0.153 4.125 3.960 0.021 0.000 0.255 185 G C 0.706 175.664 174.900 0.097 0.000 1.205 185 G CA -0.160 44.998 45.100 0.096 0.000 0.884 185 G HN 0.657 nan 8.290 nan 0.000 0.549 186 E N 0.024 120.261 120.200 0.061 0.000 2.153 186 E HA -0.158 4.204 4.350 0.021 0.000 0.194 186 E C 2.110 178.743 176.600 0.054 0.000 0.988 186 E CA 1.827 58.260 56.400 0.056 0.000 0.811 186 E CB -0.091 29.629 29.700 0.034 0.000 0.746 186 E HN 0.578 nan 8.360 nan 0.000 0.466 187 D N 0.277 120.700 120.400 0.038 0.000 2.149 187 D HA -0.211 4.442 4.640 0.021 0.000 0.198 187 D C 1.957 178.277 176.300 0.032 0.000 0.990 187 D CA 0.923 54.940 54.000 0.028 0.000 0.839 187 D CB -0.696 40.112 40.800 0.012 0.000 0.948 187 D HN 0.328 nan 8.370 nan 0.000 0.460 188 L N 0.560 121.802 121.223 0.031 0.000 2.044 188 L HA 0.034 4.386 4.340 0.021 0.000 0.205 188 L C 2.335 179.262 176.870 0.094 0.000 1.075 188 L CA 1.504 56.347 54.840 0.005 0.000 0.747 188 L CB -0.605 41.382 42.059 -0.120 0.000 0.903 188 L HN -0.137 nan 8.230 nan 0.000 0.435 189 R N -0.450 120.148 120.500 0.162 0.000 2.152 189 R HA -0.129 4.223 4.340 0.021 0.000 0.232 189 R C 2.224 178.602 176.300 0.129 0.000 1.117 189 R CA 1.193 57.408 56.100 0.192 0.000 0.981 189 R CB -0.215 30.184 30.300 0.163 0.000 0.870 189 R HN 0.408 nan 8.270 nan 0.000 0.451 190 K N 0.081 120.535 120.400 0.091 0.000 2.097 190 K HA -0.038 4.295 4.320 0.021 0.000 0.205 190 K C 1.888 178.532 176.600 0.072 0.000 1.050 190 K CA 0.862 57.190 56.287 0.069 0.000 0.938 190 K CB 0.145 32.673 32.500 0.048 0.000 0.718 190 K HN 0.024 nan 8.250 nan 0.000 0.442 191 R N 0.160 120.706 120.500 0.076 0.000 2.297 191 R HA 0.091 4.443 4.340 0.021 0.000 0.197 191 R C 0.066 176.443 176.300 0.127 0.000 0.943 191 R CA 0.266 56.413 56.100 0.078 0.000 1.038 191 R CB 0.153 30.486 30.300 0.055 0.000 0.957 191 R HN 0.042 nan 8.270 nan 0.000 0.484 192 L N 1.985 123.311 121.223 0.171 0.000 2.549 192 L HA 0.196 4.548 4.340 0.021 0.000 0.260 192 L C -0.674 176.374 176.870 0.296 0.000 1.109 192 L CA -0.543 54.458 54.840 0.269 0.000 0.900 192 L CB 0.670 42.903 42.059 0.288 0.000 1.119 192 L HN 0.078 nan 8.230 nan 0.000 0.471 193 N N 2.219 121.072 118.700 0.255 0.000 2.467 193 N HA 0.208 4.960 4.740 0.021 0.000 0.262 193 N C 0.993 176.643 175.510 0.233 0.000 1.234 193 N CA 0.190 53.364 53.050 0.207 0.000 0.952 193 N CB 1.437 40.011 38.487 0.146 0.000 1.158 193 N HN 0.524 nan 8.380 nan 0.000 0.463 194 A N 1.636 124.546 122.820 0.150 0.000 1.917 194 A HA -0.265 4.067 4.320 0.021 0.000 0.219 194 A C 2.624 180.302 177.584 0.157 0.000 1.182 194 A CA 2.894 55.000 52.037 0.115 0.000 0.633 194 A CB -1.270 17.739 19.000 0.015 0.000 0.819 194 A HN 0.938 nan 8.150 nan 0.000 0.448 195 R N -0.807 119.782 120.500 0.149 0.000 2.094 195 R HA -0.225 4.128 4.340 0.021 0.000 0.239 195 R C 2.263 178.680 176.300 0.196 0.000 1.137 195 R CA 2.281 58.471 56.100 0.150 0.000 0.943 195 R CB -1.828 28.552 30.300 0.134 0.000 0.850 195 R HN 0.920 nan 8.270 nan 0.000 0.433 196 H N -1.874 117.272 119.070 0.126 0.000 2.363 196 H HA -0.000 4.568 4.556 0.021 0.000 0.301 196 H C 2.135 177.544 175.328 0.135 0.000 1.074 196 H CA 1.513 57.628 56.048 0.111 0.000 1.354 196 H CB -0.088 29.731 29.762 0.095 0.000 1.397 196 H HN 0.439 nan 8.280 nan 0.000 0.516 197 F N 1.438 121.371 119.950 -0.028 0.000 2.126 197 F HA -0.207 4.333 4.527 0.022 0.000 0.299 197 F C 2.576 178.356 175.800 -0.034 0.000 1.096 197 F CA 1.571 59.544 58.000 -0.045 0.000 1.255 197 F CB -0.261 38.809 39.000 0.116 0.000 0.997 197 F HN 0.215 nan 8.300 nan 0.000 0.479 198 A N -0.692 122.266 122.820 0.229 0.000 2.119 198 A HA -0.119 4.213 4.320 0.021 0.000 0.216 198 A C 2.017 179.644 177.584 0.071 0.000 1.152 198 A CA 0.995 53.129 52.037 0.162 0.000 0.708 198 A CB -0.604 18.467 19.000 0.117 0.000 0.805 198 A HN 0.565 nan 8.150 nan 0.000 0.460 199 Q N -0.708 119.104 119.800 0.021 0.000 2.096 199 Q HA -0.193 4.160 4.340 0.021 0.000 0.204 199 Q C 1.717 177.707 176.000 -0.017 0.000 0.982 199 Q CA 1.449 57.261 55.803 0.015 0.000 0.850 199 Q CB -0.324 28.432 28.738 0.030 0.000 0.901 199 Q HN 0.564 nan 8.270 nan 0.000 0.422 200 L N 0.304 121.454 121.223 -0.121 0.000 1.948 200 L HA -0.137 4.215 4.340 0.021 0.000 0.212 200 L C 1.406 178.279 176.870 0.005 0.000 1.074 200 L CA 1.388 56.145 54.840 -0.137 0.000 0.753 200 L CB -1.164 40.683 42.059 -0.354 0.000 0.888 200 L HN 0.166 nan 8.230 nan 0.000 0.432 208 L N 2.111 123.327 121.223 -0.012 0.000 2.848 208 L HA 0.458 4.810 4.340 0.021 0.000 0.240 208 L C -0.163 176.713 176.870 0.011 0.000 1.232 208 L CA -0.074 54.763 54.840 -0.006 0.000 1.031 208 L CB 0.038 42.098 42.059 0.001 0.000 1.338 208 L HN 0.262 nan 8.230 nan 0.000 0.509 209 I N 1.714 122.292 120.570 0.012 0.000 2.662 209 I HA 0.014 4.196 4.170 0.021 0.000 0.285 209 I C -1.123 175.024 176.117 0.050 0.000 1.161 209 I CA -1.284 60.031 61.300 0.024 0.000 1.415 209 I CB 0.945 38.950 38.000 0.008 0.000 1.385 209 I HN -0.017 nan 8.210 nan 0.000 0.552 210 P HA -0.195 nan 4.420 nan 0.000 0.218 210 P C 1.125 178.496 177.300 0.118 0.000 1.146 210 P CA 1.381 64.527 63.100 0.077 0.000 0.813 210 P CB 0.067 31.798 31.700 0.051 0.000 0.778 211 A N -0.216 122.669 122.820 0.108 0.000 2.015 211 A HA -0.006 4.326 4.320 0.021 0.000 0.219 211 A C 2.255 179.910 177.584 0.119 0.000 1.163 211 A CA 1.819 53.922 52.037 0.110 0.000 0.646 211 A CB -1.321 17.736 19.000 0.095 0.000 0.806 211 A HN 0.229 nan 8.150 nan 0.000 0.448 212 A N -1.336 121.541 122.820 0.095 0.000 1.984 212 A HA 0.257 4.589 4.320 0.021 0.000 0.214 212 A C 2.072 179.729 177.584 0.121 0.000 1.173 212 A CA 1.326 53.416 52.037 0.088 0.000 0.673 212 A CB -0.331 18.699 19.000 0.049 0.000 0.830 212 A HN 0.314 nan 8.150 nan 0.000 0.453 213 V N -1.477 118.521 119.914 0.141 0.000 2.825 213 V HA -0.026 4.107 4.120 0.021 0.000 0.246 213 V C 2.007 178.243 176.094 0.238 0.000 1.068 213 V CA 1.185 63.572 62.300 0.146 0.000 1.088 213 V CB -0.525 31.350 31.823 0.086 0.000 0.733 213 V HN 0.593 nan 8.190 nan 0.000 0.468 214 F N 0.467 120.493 119.950 0.127 0.000 2.015 214 F HA -0.302 4.237 4.527 0.021 0.000 0.297 214 F C 2.402 178.374 175.800 0.285 0.000 1.141 214 F CA 2.339 60.465 58.000 0.209 0.000 1.192 214 F CB -0.380 38.701 39.000 0.134 0.000 0.957 214 F HN 0.040 nan 8.300 nan 0.000 0.491 215 M N 0.841 120.542 119.600 0.167 0.000 2.255 215 M HA -0.197 4.296 4.480 0.021 0.000 0.260 215 M C -0.057 176.219 176.300 -0.039 0.000 1.069 215 M CA 2.483 57.787 55.300 0.006 0.000 1.089 215 M CB -2.987 29.687 32.600 0.124 0.000 1.269 215 M HN 0.110 nan 8.290 nan 0.000 0.434 216 P HA -0.222 nan 4.420 nan 0.000 0.216 216 P C 1.570 178.874 177.300 0.007 0.000 1.150 216 P CA 1.732 64.842 63.100 0.018 0.000 0.843 216 P CB -0.570 31.162 31.700 0.053 0.000 0.787 217 W N 0.915 122.150 121.300 -0.109 0.000 2.333 217 W HA -0.201 4.472 4.660 0.021 0.000 0.316 217 W C 2.071 178.480 176.519 -0.184 0.000 1.215 217 W CA 1.178 58.450 57.345 -0.122 0.000 1.278 217 W CB -1.229 28.170 29.460 -0.102 0.000 1.154 217 W HN -0.208 nan 8.180 nan 0.000 0.486 218 L N 0.206 121.163 121.223 -0.443 0.000 2.056 218 L HA -0.108 4.245 4.340 0.021 0.000 0.207 218 L C 2.119 178.705 176.870 -0.474 0.000 1.078 218 L CA 1.629 56.040 54.840 -0.714 0.000 0.749 218 L CB -1.402 40.287 42.059 -0.617 0.000 0.901 218 L HN 0.006 nan 8.230 nan 0.000 0.433 219 L N 0.139 121.188 121.223 -0.291 0.000 2.599 219 L HA 0.122 4.474 4.340 0.021 0.000 0.230 219 L C 1.649 178.414 176.870 -0.175 0.000 1.141 219 L CA 1.112 55.838 54.840 -0.190 0.000 0.877 219 L CB -1.213 40.779 42.059 -0.111 0.000 1.009 219 L HN 0.401 nan 8.230 nan 0.000 0.447 220 R N -1.261 119.101 120.500 -0.229 0.000 3.878 220 R HA -0.210 4.143 4.340 0.021 0.000 0.330 220 R C 0.335 176.577 176.300 -0.096 0.000 1.186 220 R CA 1.622 57.615 56.100 -0.179 0.000 0.885 220 R CB -3.200 27.002 30.300 -0.164 0.000 1.377 220 R HN 0.356 nan 8.270 nan 0.000 0.523 221 L N -0.643 120.537 121.223 -0.072 0.000 2.569 221 L HA 0.806 5.159 4.340 0.021 0.000 0.247 221 L C -1.665 175.203 176.870 -0.004 0.000 1.135 221 L CA -2.209 52.612 54.840 -0.031 0.000 0.812 221 L CB 0.949 42.994 42.059 -0.023 0.000 1.431 221 L HN 0.274 nan 8.230 nan 0.000 0.499 222 P HA 0.223 nan 4.420 nan 0.000 0.289 222 P C -1.028 176.287 177.300 0.025 0.000 1.293 222 P CA -0.780 62.330 63.100 0.018 0.000 0.897 222 P CB 0.947 32.653 31.700 0.010 0.000 1.166 223 L N 3.858 125.096 121.223 0.026 0.000 2.737 223 L HA -0.076 4.277 4.340 0.021 0.000 0.279 223 L C -1.071 175.806 176.870 0.011 0.000 1.200 223 L CA -0.392 54.458 54.840 0.018 0.000 0.952 223 L CB 0.102 42.157 42.059 -0.007 0.000 1.240 223 L HN 0.333 nan 8.230 nan 0.000 0.486 224 P HA -0.180 nan 4.420 nan 0.000 0.216 224 P C 0.769 178.072 177.300 0.006 0.000 1.154 224 P CA 1.767 64.876 63.100 0.016 0.000 0.865 224 P CB 0.275 31.989 31.700 0.023 0.000 0.789 225 Q N -1.245 118.554 119.800 -0.002 0.000 2.225 225 Q HA 0.568 4.920 4.340 0.021 0.000 0.259 225 Q C 1.934 177.925 176.000 -0.014 0.000 0.872 225 Q CA 0.697 56.495 55.803 -0.007 0.000 1.042 225 Q CB -1.225 27.507 28.738 -0.010 0.000 1.142 225 Q HN 0.330 nan 8.270 nan 0.000 0.463 226 S N 1.041 116.733 115.700 -0.012 0.000 2.368 226 S HA -0.062 4.421 4.470 0.021 0.000 0.226 226 S C 2.447 177.039 174.600 -0.013 0.000 1.044 226 S CA 2.589 60.779 58.200 -0.016 0.000 1.062 226 S CB -0.621 62.574 63.200 -0.007 0.000 0.931 226 S HN 1.428 nan 8.310 nan 0.000 0.440 227 A N 1.282 124.098 122.820 -0.006 0.000 1.884 227 A HA -0.236 4.097 4.320 0.021 0.000 0.219 227 A C 2.221 179.801 177.584 -0.006 0.000 1.197 227 A CA 2.302 54.337 52.037 -0.002 0.000 0.637 227 A CB -0.691 18.309 19.000 0.001 0.000 0.827 227 A HN 0.636 nan 8.150 nan 0.000 0.450 228 R N -0.507 119.987 120.500 -0.010 0.000 2.083 228 R HA -0.187 4.165 4.340 0.021 0.000 0.237 228 R C 2.253 178.540 176.300 -0.022 0.000 1.137 228 R CA 2.112 58.205 56.100 -0.013 0.000 0.951 228 R CB -0.865 29.428 30.300 -0.012 0.000 0.851 228 R HN 0.613 nan 8.270 nan 0.000 0.434 229 C N 0.085 119.365 119.300 -0.033 0.000 2.398 229 C HA -0.083 4.389 4.460 0.021 0.000 0.276 229 C C 2.726 177.692 174.990 -0.040 0.000 1.222 229 C CA 0.887 59.874 59.018 -0.052 0.000 1.746 229 C CB -1.097 26.596 27.740 -0.079 0.000 2.039 229 C HN 0.529 nan 8.230 nan 0.000 0.470 230 R N 0.501 120.988 120.500 -0.021 0.000 2.148 230 R HA -0.114 4.239 4.340 0.021 0.000 0.227 230 R C 2.276 178.576 176.300 -0.001 0.000 1.103 230 R CA 1.172 57.271 56.100 -0.001 0.000 0.983 230 R CB -0.302 30.008 30.300 0.017 0.000 0.874 230 R HN 0.679 nan 8.270 nan 0.000 0.451 231 E N -0.043 120.153 120.200 -0.007 0.000 2.047 231 E HA -0.174 4.188 4.350 0.021 0.000 0.191 231 E C 1.780 178.370 176.600 -0.015 0.000 0.987 231 E CA 1.191 57.588 56.400 -0.004 0.000 0.799 231 E CB -0.051 29.648 29.700 -0.002 0.000 0.752 231 E HN 0.365 nan 8.360 nan 0.000 0.449 232 A N 1.427 124.228 122.820 -0.032 0.000 1.902 232 A HA -0.167 4.165 4.320 0.021 0.000 0.217 232 A C 2.232 179.772 177.584 -0.074 0.000 1.181 232 A CA 1.510 53.511 52.037 -0.059 0.000 0.623 232 A CB -0.549 18.403 19.000 -0.080 0.000 0.818 232 A HN 0.210 nan 8.150 nan 0.000 0.443 233 R N -0.498 119.967 120.500 -0.059 0.000 2.091 233 R HA -0.112 4.241 4.340 0.021 0.000 0.238 233 R C 2.164 178.442 176.300 -0.037 0.000 1.136 233 R CA 1.422 57.489 56.100 -0.056 0.000 0.959 233 R CB -0.334 29.938 30.300 -0.046 0.000 0.856 233 R HN 0.466 nan 8.270 nan 0.000 0.437 234 A N 0.200 123.012 122.820 -0.014 0.000 2.119 234 A HA -0.092 4.240 4.320 0.021 0.000 0.216 234 A C 1.916 179.502 177.584 0.003 0.000 1.152 234 A CA 0.847 52.887 52.037 0.006 0.000 0.708 234 A CB -0.271 18.743 19.000 0.022 0.000 0.805 234 A HN 0.363 nan 8.150 nan 0.000 0.460 235 E N 0.043 120.239 120.200 -0.007 0.000 2.046 235 E HA -0.132 4.230 4.350 0.021 0.000 0.190 235 E C 1.933 178.533 176.600 -0.000 0.000 0.982 235 E CA 0.947 57.349 56.400 0.005 0.000 0.800 235 E CB -0.219 29.485 29.700 0.008 0.000 0.756 235 E HN 0.551 nan 8.360 nan 0.000 0.449 236 L N 1.211 122.410 121.223 -0.040 0.000 1.970 236 L HA -0.255 4.098 4.340 0.021 0.000 0.212 236 L C 2.918 179.783 176.870 -0.010 0.000 1.071 236 L CA 2.017 56.831 54.840 -0.043 0.000 0.751 236 L CB -0.328 41.676 42.059 -0.091 0.000 0.889 236 L HN 0.216 nan 8.230 nan 0.000 0.432 237 Q N -0.551 119.241 119.800 -0.013 0.000 2.135 237 Q HA -0.283 4.069 4.340 0.021 0.000 0.204 237 Q C 2.354 178.359 176.000 0.008 0.000 0.981 237 Q CA 2.362 58.163 55.803 -0.003 0.000 0.856 237 Q CB -0.045 28.694 28.738 0.001 0.000 0.902 237 Q HN 0.520 nan 8.270 nan 0.000 0.425 238 K N 0.720 121.128 120.400 0.012 0.000 2.057 238 K HA -0.128 4.205 4.320 0.021 0.000 0.207 238 K C 1.666 178.275 176.600 0.015 0.000 1.049 238 K CA 1.624 57.920 56.287 0.016 0.000 0.931 238 K CB -0.934 31.578 32.500 0.019 0.000 0.714 238 K HN 0.395 nan 8.250 nan 0.000 0.440 239 I N 0.350 120.931 120.570 0.018 0.000 2.315 239 I HA -0.182 4.000 4.170 0.021 0.000 0.248 239 I C 2.514 178.632 176.117 0.003 0.000 1.117 239 I CA 0.980 62.292 61.300 0.021 0.000 1.404 239 I CB -0.165 37.861 38.000 0.043 0.000 1.071 239 I HN 0.201 nan 8.210 nan 0.000 0.419 240 L N 0.405 121.624 121.223 -0.007 0.000 2.056 240 L HA -0.097 4.256 4.340 0.021 0.000 0.207 240 L C 2.712 179.570 176.870 -0.021 0.000 1.078 240 L CA 1.471 56.293 54.840 -0.029 0.000 0.749 240 L CB -1.062 40.975 42.059 -0.036 0.000 0.901 240 L HN 0.287 nan 8.230 nan 0.000 0.433 241 G N -0.192 108.604 108.800 -0.007 0.000 2.446 241 G HA2 -0.248 3.724 3.960 0.021 0.000 0.217 241 G HA3 -0.248 3.724 3.960 0.021 0.000 0.217 241 G C 1.403 176.301 174.900 -0.004 0.000 1.168 241 G CA 0.655 45.754 45.100 -0.003 0.000 0.771 241 G HN 0.421 nan 8.290 nan 0.000 0.551 242 E N -0.090 120.110 120.200 -0.000 0.000 2.153 242 E HA -0.032 4.330 4.350 0.021 0.000 0.194 242 E C 2.444 179.042 176.600 -0.004 0.000 0.988 242 E CA 0.436 56.837 56.400 0.001 0.000 0.811 242 E CB -0.092 29.612 29.700 0.006 0.000 0.746 242 E HN 0.491 nan 8.360 nan 0.000 0.466 243 I N 0.818 121.382 120.570 -0.010 0.000 2.286 243 I HA -0.236 3.947 4.170 0.021 0.000 0.245 243 I C 2.274 178.379 176.117 -0.020 0.000 1.104 243 I CA 0.811 62.101 61.300 -0.016 0.000 1.397 243 I CB -0.071 37.911 38.000 -0.029 0.000 1.072 243 I HN 0.085 nan 8.210 nan 0.000 0.417 244 I N -0.111 120.445 120.570 -0.024 0.000 2.118 244 I HA -0.328 3.854 4.170 0.021 0.000 0.241 244 I C 2.539 178.645 176.117 -0.017 0.000 1.070 244 I CA 1.439 62.725 61.300 -0.024 0.000 1.327 244 I CB -0.349 37.637 38.000 -0.023 0.000 1.034 244 I HN 0.020 nan 8.210 nan 0.000 0.405 245 V N 0.818 120.725 119.914 -0.011 0.000 2.295 245 V HA -0.302 3.831 4.120 0.021 0.000 0.246 245 V C 2.579 178.668 176.094 -0.007 0.000 1.049 245 V CA 2.114 64.409 62.300 -0.008 0.000 1.024 245 V CB -0.836 30.985 31.823 -0.004 0.000 0.648 245 V HN 0.528 nan 8.190 nan 0.000 0.447 246 A N -0.721 122.095 122.820 -0.007 0.000 2.067 246 A HA -0.155 4.177 4.320 0.021 0.000 0.219 246 A C 2.308 179.888 177.584 -0.007 0.000 1.158 246 A CA 1.257 53.291 52.037 -0.005 0.000 0.661 246 A CB -0.432 18.567 19.000 -0.002 0.000 0.801 246 A HN 0.518 nan 8.150 nan 0.000 0.452 247 R N -0.313 120.181 120.500 -0.010 0.000 2.153 247 R HA -0.040 4.313 4.340 0.021 0.000 0.218 247 R C 1.838 178.131 176.300 -0.012 0.000 1.072 247 R CA 1.178 57.271 56.100 -0.012 0.000 0.990 247 R CB -0.113 30.177 30.300 -0.017 0.000 0.889 247 R HN 0.708 nan 8.270 nan 0.000 0.452 248 E N 1.068 121.261 120.200 -0.012 0.000 2.006 248 E HA -0.084 4.279 4.350 0.021 0.000 0.192 248 E C 1.319 177.914 176.600 -0.009 0.000 0.993 248 E CA 1.175 57.568 56.400 -0.012 0.000 0.808 248 E CB -0.227 29.466 29.700 -0.012 0.000 0.764 248 E HN 0.210 nan 8.360 nan 0.000 0.449 260 D N -0.072 120.351 120.400 0.037 0.000 2.569 260 D HA 0.511 5.164 4.640 0.021 0.000 0.266 260 D C 1.333 177.668 176.300 0.058 0.000 1.164 260 D CA -0.856 53.186 54.000 0.070 0.000 1.071 260 D CB 0.174 41.031 40.800 0.095 0.000 1.183 260 D HN 0.144 nan 8.370 nan 0.000 0.613 261 L N -0.671 120.610 121.223 0.098 0.000 1.971 261 L HA -0.217 4.136 4.340 0.021 0.000 0.215 261 L C 2.427 179.301 176.870 0.008 0.000 1.072 261 L CA 1.449 56.333 54.840 0.073 0.000 0.758 261 L CB -0.429 41.715 42.059 0.141 0.000 0.889 261 L HN 0.405 nan 8.230 nan 0.000 0.433 262 L N 0.070 121.278 121.223 -0.025 0.000 2.013 262 L HA -0.152 4.200 4.340 0.021 0.000 0.212 262 L C 2.304 179.138 176.870 -0.060 0.000 1.073 262 L CA 2.314 57.112 54.840 -0.069 0.000 0.753 262 L CB -1.234 40.758 42.059 -0.112 0.000 0.890 262 L HN 0.257 nan 8.230 nan 0.000 0.432 263 G N -1.336 107.439 108.800 -0.041 0.000 2.418 263 G HA2 -0.199 3.774 3.960 0.021 0.000 0.217 263 G HA3 -0.199 3.774 3.960 0.021 0.000 0.217 263 G C 1.520 176.382 174.900 -0.064 0.000 1.158 263 G CA 0.567 45.639 45.100 -0.046 0.000 0.771 263 G HN 0.612 nan 8.290 nan 0.000 0.545 264 G N 0.663 109.431 108.800 -0.052 0.000 2.422 264 G HA2 -0.117 3.856 3.960 0.021 0.000 0.218 264 G HA3 -0.117 3.856 3.960 0.021 0.000 0.218 264 G C 1.770 176.582 174.900 -0.146 0.000 1.146 264 G CA 0.639 45.694 45.100 -0.074 0.000 0.769 264 G HN 0.422 nan 8.290 nan 0.000 0.547 265 L N -0.302 120.841 121.223 -0.134 0.000 2.131 265 L HA 0.135 4.487 4.340 0.021 0.000 0.206 265 L C 2.835 179.564 176.870 -0.234 0.000 1.087 265 L CA 0.241 54.964 54.840 -0.195 0.000 0.767 265 L CB -0.308 41.685 42.059 -0.110 0.000 0.917 265 L HN 0.178 nan 8.230 nan 0.000 0.441 266 L N -0.216 120.912 121.223 -0.159 0.000 2.083 266 L HA -0.188 4.164 4.340 0.021 0.000 0.209 266 L C 2.225 178.992 176.870 -0.172 0.000 1.083 266 L CA 0.998 55.752 54.840 -0.143 0.000 0.752 266 L CB -0.360 41.643 42.059 -0.094 0.000 0.899 266 L HN 0.168 nan 8.230 nan 0.000 0.433 267 K N 0.272 120.566 120.400 -0.177 0.000 2.487 267 K HA 0.204 4.536 4.320 0.021 0.000 0.192 267 K C 0.626 177.070 176.600 -0.260 0.000 1.027 267 K CA 0.134 56.318 56.287 -0.172 0.000 1.054 267 K CB -0.454 31.972 32.500 -0.123 0.000 0.824 267 K HN 0.144 nan 8.250 nan 0.000 0.510 268 A N 1.076 123.640 122.820 -0.426 0.000 2.462 268 A HA 0.356 4.688 4.320 0.021 0.000 0.243 268 A C -0.155 177.073 177.584 -0.595 0.000 1.076 268 A CA -0.238 51.350 52.037 -0.748 0.000 0.773 268 A CB 0.442 18.570 19.000 -1.454 0.000 1.010 268 A HN -0.033 nan 8.150 nan 0.000 0.493 269 V N 3.107 122.762 119.914 -0.432 0.000 2.588 269 V HA 0.261 4.393 4.120 0.021 0.000 0.304 269 V C -0.574 175.524 176.094 0.007 0.000 1.042 269 V CA -0.535 61.649 62.300 -0.193 0.000 0.877 269 V CB 1.121 32.905 31.823 -0.065 0.000 0.996 269 V HN 0.849 nan 8.190 nan 0.000 0.425 270 Y N 2.548 122.940 120.300 0.154 0.000 2.426 270 Y HA 0.120 4.682 4.550 0.021 0.000 0.344 270 Y C 1.836 177.804 175.900 0.114 0.000 1.256 270 Y CA 0.108 58.335 58.100 0.211 0.000 1.451 270 Y CB 0.620 39.156 38.460 0.127 0.000 1.342 270 Y HN 0.532 nan 8.280 nan 0.000 0.600 271 R N 0.562 121.223 120.500 0.268 0.000 2.159 271 R HA -0.175 4.177 4.340 0.021 0.000 0.237 271 R C 1.168 177.523 176.300 0.091 0.000 1.131 271 R CA 1.615 57.790 56.100 0.125 0.000 0.982 271 R CB -0.219 30.115 30.300 0.057 0.000 0.868 271 R HN 0.774 nan 8.270 nan 0.000 0.453 272 D N -1.666 118.792 120.400 0.097 0.000 2.363 272 D HA 0.014 4.666 4.640 0.021 0.000 0.220 272 D C 1.100 177.446 176.300 0.077 0.000 0.994 272 D CA 0.929 54.966 54.000 0.061 0.000 0.890 272 D CB 0.147 40.960 40.800 0.023 0.000 0.906 272 D HN 0.256 nan 8.370 nan 0.000 0.530 273 G N -0.110 108.757 108.800 0.112 0.000 2.175 273 G HA2 -0.252 3.720 3.960 0.021 0.000 0.244 273 G HA3 -0.252 3.720 3.960 0.021 0.000 0.244 273 G C 0.478 175.438 174.900 0.099 0.000 0.982 273 G CA 0.487 45.640 45.100 0.089 0.000 0.641 273 G HN 0.798 nan 8.290 nan 0.000 0.527 274 T N -1.193 113.456 114.554 0.158 0.000 2.874 274 T HA 0.710 5.073 4.350 0.021 0.000 0.281 274 T C 0.598 175.420 174.700 0.204 0.000 0.994 274 T CA 0.057 62.258 62.100 0.169 0.000 1.015 274 T CB 1.713 70.689 68.868 0.179 0.000 1.028 274 T HN 0.910 nan 8.240 nan 0.000 0.523 275 R N 1.087 121.659 120.500 0.120 0.000 2.691 275 R HA 0.575 4.928 4.340 0.021 0.000 0.259 275 R C -0.134 176.208 176.300 0.070 0.000 1.048 275 R CA -1.031 55.064 56.100 -0.009 0.000 1.086 275 R CB 0.760 31.016 30.300 -0.074 0.000 1.166 275 R HN 0.626 nan 8.270 nan 0.000 0.526 276 M N 1.994 121.519 119.600 -0.126 0.000 2.248 276 M HA 0.028 4.520 4.480 0.021 0.000 0.345 276 M C 0.599 176.945 176.300 0.077 0.000 1.243 276 M CA 0.215 55.538 55.300 0.038 0.000 1.090 276 M CB 0.955 33.496 32.600 -0.099 0.000 1.683 276 M HN 0.857 nan 8.290 nan 0.000 0.450 277 S N 2.495 118.281 115.700 0.144 0.000 2.608 277 S HA 0.136 4.619 4.470 0.021 0.000 0.261 277 S C 0.686 175.344 174.600 0.095 0.000 1.314 277 S CA -0.830 57.437 58.200 0.111 0.000 0.992 277 S CB 0.767 64.047 63.200 0.134 0.000 0.935 277 S HN 0.754 nan 8.310 nan 0.000 0.564 278 L N 0.897 122.169 121.223 0.083 0.000 2.093 278 L HA 0.011 4.364 4.340 0.021 0.000 0.208 278 L C 2.400 179.319 176.870 0.080 0.000 1.085 278 L CA 2.489 57.365 54.840 0.059 0.000 0.755 278 L CB -1.443 40.643 42.059 0.044 0.000 0.904 278 L HN 1.036 nan 8.230 nan 0.000 0.435 279 H N -0.434 118.655 119.070 0.032 0.000 2.390 279 H HA -0.191 4.377 4.556 0.021 0.000 0.298 279 H C 1.967 177.328 175.328 0.055 0.000 1.106 279 H CA 2.370 58.442 56.048 0.040 0.000 1.297 279 H CB 0.118 29.905 29.762 0.041 0.000 1.375 279 H HN 0.577 nan 8.280 nan 0.000 0.509 280 E N -0.656 119.638 120.200 0.156 0.000 2.170 280 E HA -0.052 4.310 4.350 0.021 0.000 0.191 280 E C 2.363 178.987 176.600 0.041 0.000 0.981 280 E CA 0.776 57.247 56.400 0.118 0.000 0.830 280 E CB 0.291 30.121 29.700 0.217 0.000 0.775 280 E HN 0.274 nan 8.360 nan 0.000 0.470 281 V N 0.888 120.817 119.914 0.024 0.000 2.358 281 V HA -0.285 3.847 4.120 0.021 0.000 0.246 281 V C 2.433 178.516 176.094 -0.019 0.000 1.047 281 V CA 1.532 63.828 62.300 -0.008 0.000 1.035 281 V CB -0.227 31.579 31.823 -0.027 0.000 0.658 281 V HN 0.540 nan 8.190 nan 0.000 0.452 282 C N 0.929 120.210 119.300 -0.032 0.000 2.413 282 C HA -0.137 4.336 4.460 0.021 0.000 0.276 282 C C 2.970 177.945 174.990 -0.026 0.000 1.236 282 C CA 1.246 60.243 59.018 -0.035 0.000 1.735 282 C CB -1.518 26.185 27.740 -0.062 0.000 2.031 282 C HN 0.627 nan 8.230 nan 0.000 0.474 283 G N -0.082 108.673 108.800 -0.075 0.000 2.418 283 G HA2 -0.176 3.796 3.960 0.021 0.000 0.217 283 G HA3 -0.176 3.796 3.960 0.021 0.000 0.217 283 G C 1.582 176.472 174.900 -0.018 0.000 1.158 283 G CA 1.001 46.085 45.100 -0.028 0.000 0.771 283 G HN 0.454 nan 8.290 nan 0.000 0.545 284 M N 0.311 119.895 119.600 -0.027 0.000 2.213 284 M HA 0.113 4.606 4.480 0.021 0.000 0.263 284 M C 2.568 178.845 176.300 -0.039 0.000 1.062 284 M CA 0.839 56.107 55.300 -0.052 0.000 1.105 284 M CB -0.695 31.903 32.600 -0.002 0.000 1.385 284 M HN 0.249 nan 8.290 nan 0.000 0.417 285 I N -0.843 119.737 120.570 0.016 0.000 2.315 285 I HA -0.230 3.953 4.170 0.021 0.000 0.248 285 I C 2.265 178.486 176.117 0.173 0.000 1.117 285 I CA 0.685 62.032 61.300 0.079 0.000 1.404 285 I CB -0.317 37.727 38.000 0.073 0.000 1.071 285 I HN 0.015 nan 8.210 nan 0.000 0.419 286 V N 1.289 121.310 119.914 0.179 0.000 2.223 286 V HA -0.329 3.804 4.120 0.021 0.000 0.244 286 V C 2.808 178.992 176.094 0.151 0.000 1.045 286 V CA 2.147 64.602 62.300 0.259 0.000 1.000 286 V CB -1.176 30.787 31.823 0.233 0.000 0.635 286 V HN 0.493 nan 8.190 nan 0.000 0.445 287 A N 0.056 122.735 122.820 -0.235 0.000 1.903 287 A HA -0.278 4.054 4.320 0.021 0.000 0.219 287 A C 2.403 179.866 177.584 -0.201 0.000 1.191 287 A CA 2.895 54.489 52.037 -0.738 0.000 0.638 287 A CB -1.012 17.328 19.000 -1.101 0.000 0.823 287 A HN 0.665 nan 8.150 nan 0.000 0.451 288 A N -1.419 121.337 122.820 -0.106 0.000 1.873 288 A HA -0.084 4.249 4.320 0.021 0.000 0.215 288 A C 2.162 179.733 177.584 -0.022 0.000 1.186 288 A CA 2.055 54.048 52.037 -0.073 0.000 0.616 288 A CB -0.444 18.515 19.000 -0.069 0.000 0.823 288 A HN 0.437 nan 8.150 nan 0.000 0.442 289 M N -1.721 117.925 119.600 0.077 0.000 2.175 289 M HA 0.015 4.508 4.480 0.021 0.000 0.264 289 M C 2.076 178.466 176.300 0.150 0.000 1.063 289 M CA 1.024 56.376 55.300 0.086 0.000 1.119 289 M CB -1.528 31.182 32.600 0.183 0.000 1.377 289 M HN 0.558 nan 8.290 nan 0.000 0.415 290 F N 1.143 121.169 119.950 0.127 0.000 2.186 290 F HA -0.032 4.508 4.527 0.021 0.000 0.299 290 F C 2.254 178.151 175.800 0.162 0.000 1.090 290 F CA 1.391 59.510 58.000 0.198 0.000 1.307 290 F CB -0.170 39.042 39.000 0.354 0.000 1.019 290 F HN 0.115 nan 8.300 nan 0.000 0.489 291 A N 0.138 123.101 122.820 0.238 0.000 1.933 291 A HA -0.054 4.279 4.320 0.021 0.000 0.218 291 A C 2.374 179.958 177.584 0.000 0.000 1.175 291 A CA 1.742 53.862 52.037 0.138 0.000 0.628 291 A CB -1.669 17.385 19.000 0.090 0.000 0.814 291 A HN 0.500 nan 8.150 nan 0.000 0.444 292 G N -1.668 107.107 108.800 -0.043 0.000 2.539 292 G HA2 0.041 4.013 3.960 0.021 0.000 0.215 292 G HA3 0.041 4.013 3.960 0.021 0.000 0.215 292 G C 1.512 176.352 174.900 -0.100 0.000 1.141 292 G CA 0.953 46.028 45.100 -0.041 0.000 0.806 292 G HN 0.474 nan 8.290 nan 0.000 0.533 293 Q N 0.931 120.599 119.800 -0.219 0.000 1.975 293 Q HA -0.160 4.192 4.340 0.021 0.000 0.205 293 Q C 2.304 178.051 176.000 -0.420 0.000 0.990 293 Q CA 1.877 57.455 55.803 -0.374 0.000 0.845 293 Q CB -0.540 27.858 28.738 -0.565 0.000 0.913 293 Q HN 0.630 nan 8.270 nan 0.000 0.420 294 H N -0.880 118.068 119.070 -0.204 0.000 2.372 294 H HA 0.009 4.578 4.556 0.021 0.000 0.301 294 H C 2.163 177.426 175.328 -0.107 0.000 1.065 294 H CA 1.833 57.780 56.048 -0.168 0.000 1.364 294 H CB -0.708 28.917 29.762 -0.228 0.000 1.406 294 H HN 0.553 nan 8.280 nan 0.000 0.521 295 T N -0.151 114.405 114.554 0.004 0.000 2.652 295 T HA -0.147 4.216 4.350 0.021 0.000 0.267 295 T C 2.317 177.039 174.700 0.036 0.000 1.039 295 T CA 1.829 63.943 62.100 0.023 0.000 1.153 295 T CB -0.643 68.240 68.868 0.024 0.000 0.863 295 T HN 0.195 nan 8.240 nan 0.000 0.428 296 S N 1.024 116.744 115.700 0.033 0.000 2.406 296 S HA -0.036 4.446 4.470 0.021 0.000 0.228 296 S C 2.337 176.945 174.600 0.013 0.000 1.020 296 S CA 1.224 59.460 58.200 0.060 0.000 0.965 296 S CB -0.872 62.382 63.200 0.089 0.000 0.798 296 S HN 0.643 nan 8.310 nan 0.000 0.488 297 T N 2.760 117.289 114.554 -0.041 0.000 2.720 297 T HA -0.004 4.359 4.350 0.021 0.000 0.268 297 T C 1.692 176.354 174.700 -0.063 0.000 1.037 297 T CA 1.157 63.212 62.100 -0.075 0.000 1.144 297 T CB -0.388 68.414 68.868 -0.111 0.000 0.864 297 T HN 0.319 nan 8.240 nan 0.000 0.444 298 I N 0.733 121.286 120.570 -0.029 0.000 2.286 298 I HA -0.133 4.050 4.170 0.021 0.000 0.245 298 I C 2.669 178.835 176.117 0.081 0.000 1.104 298 I CA 1.034 62.312 61.300 -0.036 0.000 1.397 298 I CB -0.428 37.585 38.000 0.023 0.000 1.072 298 I HN 0.223 nan 8.210 nan 0.000 0.417 299 T N -0.127 114.510 114.554 0.139 0.000 2.821 299 T HA -0.146 4.216 4.350 0.021 0.000 0.267 299 T C 1.896 176.696 174.700 0.166 0.000 1.046 299 T CA 1.927 64.150 62.100 0.204 0.000 1.139 299 T CB -0.304 68.658 68.868 0.156 0.000 0.871 299 T HN 0.351 nan 8.240 nan 0.000 0.454 300 T N 1.906 116.508 114.554 0.080 0.000 2.737 300 T HA -0.077 4.286 4.350 0.021 0.000 0.265 300 T C 2.451 177.151 174.700 -0.000 0.000 1.038 300 T CA 1.368 63.494 62.100 0.044 0.000 1.144 300 T CB -0.389 68.473 68.868 -0.010 0.000 0.866 300 T HN 0.321 nan 8.240 nan 0.000 0.434 301 S N 0.430 116.085 115.700 -0.075 0.000 2.353 301 S HA -0.125 4.357 4.470 0.021 0.000 0.222 301 S C 1.708 176.214 174.600 -0.157 0.000 1.035 301 S CA 1.225 59.316 58.200 -0.182 0.000 1.025 301 S CB -0.624 62.391 63.200 -0.309 0.000 0.902 301 S HN 0.607 nan 8.310 nan 0.000 0.440 302 W N 1.973 123.199 121.300 -0.124 0.000 2.332 302 W HA -0.171 4.501 4.660 0.020 0.000 0.321 302 W C 2.972 179.358 176.519 -0.220 0.000 1.219 302 W CA 1.077 58.289 57.345 -0.222 0.000 1.277 302 W CB -0.759 28.645 29.460 -0.094 0.000 1.161 302 W HN 0.190 nan 8.180 nan 0.000 0.476 303 S N 0.352 116.210 115.700 0.262 0.000 2.380 303 S HA -0.303 4.180 4.470 0.021 0.000 0.229 303 S C 1.667 176.363 174.600 0.160 0.000 1.043 303 S CA 1.976 60.327 58.200 0.252 0.000 1.038 303 S CB -0.615 62.742 63.200 0.262 0.000 0.872 303 S HN 0.263 nan 8.310 nan 0.000 0.456 304 M N 0.417 120.093 119.600 0.127 0.000 2.123 304 M HA 0.019 4.512 4.480 0.021 0.000 0.263 304 M C 2.085 178.429 176.300 0.074 0.000 1.069 304 M CA 1.112 56.521 55.300 0.182 0.000 1.133 304 M CB -0.615 31.926 32.600 -0.099 0.000 1.356 304 M HN 0.217 nan 8.290 nan 0.000 0.415 305 L N -0.438 120.733 121.223 -0.087 0.000 1.990 305 L HA -0.303 4.049 4.340 0.021 0.000 0.213 305 L C 2.762 179.555 176.870 -0.128 0.000 1.072 305 L CA 1.356 56.120 54.840 -0.127 0.000 0.755 305 L CB -1.201 40.723 42.059 -0.226 0.000 0.889 305 L HN 0.369 nan 8.230 nan 0.000 0.432 306 H N -0.148 118.790 119.070 -0.221 0.000 2.290 306 H HA -0.175 4.393 4.556 0.021 0.000 0.298 306 H C 2.410 177.536 175.328 -0.336 0.000 1.087 306 H CA 1.731 57.437 56.048 -0.570 0.000 1.291 306 H CB -0.554 28.175 29.762 -1.722 0.000 1.369 306 H HN 0.292 nan 8.280 nan 0.000 0.492 307 L N 0.684 121.863 121.223 -0.075 0.000 2.083 307 L HA -0.196 4.156 4.340 0.021 0.000 0.209 307 L C 2.776 179.758 176.870 0.187 0.000 1.083 307 L CA 1.473 56.357 54.840 0.074 0.000 0.752 307 L CB -0.373 41.650 42.059 -0.060 0.000 0.899 307 L HN 0.311 nan 8.230 nan 0.000 0.433 308 M N -2.094 117.680 119.600 0.289 0.000 2.562 308 M HA -0.032 4.460 4.480 0.021 0.000 0.257 308 M C 0.996 177.435 176.300 0.232 0.000 1.099 308 M CA 0.942 56.446 55.300 0.339 0.000 1.099 308 M CB -0.416 32.408 32.600 0.373 0.000 1.427 308 M HN 0.070 nan 8.290 nan 0.000 0.489 309 H N 2.957 122.101 119.070 0.123 0.000 2.848 309 H HA 0.131 4.699 4.556 0.020 0.000 0.317 309 H C -1.867 173.531 175.328 0.116 0.000 1.046 309 H CA -0.912 55.198 56.048 0.104 0.000 1.470 309 H CB 1.165 30.980 29.762 0.088 0.000 1.483 309 H HN 0.058 nan 8.280 nan 0.000 0.548 310 P HA -0.179 nan 4.420 nan 0.000 0.217 310 P C 1.083 178.457 177.300 0.124 0.000 1.148 310 P CA 1.603 64.696 63.100 -0.012 0.000 0.834 310 P CB 0.252 31.886 31.700 -0.110 0.000 0.783 311 K N -1.302 119.288 120.400 0.318 0.000 2.365 311 K HA -0.001 4.331 4.320 0.021 0.000 0.199 311 K C 0.784 177.519 176.600 0.225 0.000 1.045 311 K CA 0.734 57.188 56.287 0.278 0.000 0.962 311 K CB -0.261 32.440 32.500 0.336 0.000 0.759 311 K HN 0.191 nan 8.250 nan 0.000 0.469 312 N N 0.841 119.715 118.700 0.290 0.000 2.214 312 N HA -0.007 4.745 4.740 0.021 0.000 0.214 312 N C 0.979 176.615 175.510 0.209 0.000 1.132 312 N CA 0.112 53.365 53.050 0.338 0.000 0.856 312 N CB 0.627 39.443 38.487 0.549 0.000 1.020 312 N HN 0.131 nan 8.380 nan 0.000 0.509 313 K N 1.883 122.351 120.400 0.113 0.000 2.074 313 K HA -0.181 4.152 4.320 0.021 0.000 0.209 313 K C 1.739 178.340 176.600 0.002 0.000 1.048 313 K CA 1.234 57.565 56.287 0.075 0.000 0.926 313 K CB 0.126 32.652 32.500 0.042 0.000 0.713 313 K HN 0.086 nan 8.250 nan 0.000 0.444 314 K N -0.215 120.096 120.400 -0.149 0.000 2.097 314 K HA -0.213 4.120 4.320 0.021 0.000 0.214 314 K C 1.855 178.306 176.600 -0.248 0.000 1.052 314 K CA 2.417 58.494 56.287 -0.349 0.000 0.932 314 K CB -0.299 31.773 32.500 -0.714 0.000 0.716 314 K HN 0.351 nan 8.250 nan 0.000 0.455 315 W N 0.271 121.671 121.300 0.168 0.000 2.476 315 W HA -0.045 4.627 4.660 0.019 0.000 0.281 315 W C 1.983 178.633 176.519 0.219 0.000 1.230 315 W CA -0.564 56.943 57.345 0.269 0.000 1.287 315 W CB -0.216 29.548 29.460 0.505 0.000 1.108 315 W HN 0.152 nan 8.180 nan 0.000 0.567 316 L N 1.019 122.443 121.223 0.335 0.000 2.046 316 L HA -0.186 4.167 4.340 0.021 0.000 0.208 316 L C 1.682 178.644 176.870 0.154 0.000 1.077 316 L CA 2.070 57.005 54.840 0.158 0.000 0.747 316 L CB -0.962 41.178 42.059 0.134 0.000 0.896 316 L HN -0.154 nan 8.230 nan 0.000 0.432 317 D N -0.361 120.111 120.400 0.119 0.000 2.117 317 D HA -0.218 4.435 4.640 0.021 0.000 0.198 317 D C 2.131 178.438 176.300 0.011 0.000 0.982 317 D CA 1.395 55.443 54.000 0.079 0.000 0.828 317 D CB -0.005 40.795 40.800 0.000 0.000 0.967 317 D HN 0.398 nan 8.370 nan 0.000 0.464 318 K N 0.360 120.711 120.400 -0.080 0.000 2.057 318 K HA -0.119 4.214 4.320 0.021 0.000 0.206 318 K C 2.113 178.484 176.600 -0.382 0.000 1.050 318 K CA 0.532 56.611 56.287 -0.346 0.000 0.935 318 K CB -0.191 31.948 32.500 -0.601 0.000 0.715 318 K HN -0.009 nan 8.250 nan 0.000 0.439 319 L N 1.044 122.230 121.223 -0.062 0.000 2.012 319 L HA -0.221 4.131 4.340 0.021 0.000 0.210 319 L C 2.161 179.015 176.870 -0.026 0.000 1.073 319 L CA 1.927 56.848 54.840 0.136 0.000 0.748 319 L CB -0.716 41.425 42.059 0.137 0.000 0.891 319 L HN 0.353 nan 8.230 nan 0.000 0.431 320 H N 0.074 119.149 119.070 0.009 0.000 2.352 320 H HA -0.198 4.370 4.556 0.020 0.000 0.299 320 H C 2.249 177.539 175.328 -0.063 0.000 1.097 320 H CA 1.850 57.897 56.048 -0.002 0.000 1.311 320 H CB -0.017 29.755 29.762 0.018 0.000 1.377 320 H HN 0.412 nan 8.280 nan 0.000 0.504 321 K N 0.802 121.214 120.400 0.021 0.000 2.152 321 K HA -0.180 4.152 4.320 0.021 0.000 0.206 321 K C 2.124 178.655 176.600 -0.114 0.000 1.048 321 K CA 1.502 57.758 56.287 -0.053 0.000 0.933 321 K CB 0.135 32.581 32.500 -0.091 0.000 0.721 321 K HN 0.375 nan 8.250 nan 0.000 0.447 322 E N 0.565 120.689 120.200 -0.126 0.000 2.042 322 E HA -0.120 4.243 4.350 0.021 0.000 0.189 322 E C 2.021 178.320 176.600 -0.502 0.000 0.974 322 E CA 1.098 57.382 56.400 -0.195 0.000 0.806 322 E CB -0.046 29.643 29.700 -0.018 0.000 0.769 322 E HN 0.476 nan 8.360 nan 0.000 0.451 323 I N -1.590 118.770 120.570 -0.349 0.000 2.876 323 I HA 0.017 4.199 4.170 0.021 0.000 0.264 323 I C 1.065 176.984 176.117 -0.331 0.000 1.204 323 I CA 0.589 61.603 61.300 -0.476 0.000 1.485 323 I CB -0.035 37.977 38.000 0.021 0.000 1.103 323 I HN -0.136 nan 8.210 nan 0.000 0.446 324 D N 1.955 122.277 120.400 -0.131 0.000 2.219 324 D HA -0.119 4.534 4.640 0.021 0.000 0.205 324 D C 1.909 178.197 176.300 -0.021 0.000 0.970 324 D CA 0.940 54.956 54.000 0.026 0.000 0.851 324 D CB -0.060 40.795 40.800 0.092 0.000 0.943 324 D HN 0.431 nan 8.370 nan 0.000 0.488 325 E N -0.190 119.839 120.200 -0.285 0.000 2.502 325 E HA -0.011 4.351 4.350 0.021 0.000 0.194 325 E C 0.153 176.496 176.600 -0.429 0.000 1.062 325 E CA 0.028 56.185 56.400 -0.405 0.000 0.867 325 E CB -0.020 29.460 29.700 -0.368 0.000 0.888 325 E HN 0.231 nan 8.360 nan 0.000 0.510 326 F N 1.922 121.860 119.950 -0.021 0.000 2.382 326 F HA 0.254 4.789 4.527 0.014 0.000 0.331 326 F C -1.433 174.485 175.800 0.196 0.000 1.121 326 F CA -3.283 54.741 58.000 0.039 0.000 1.183 326 F CB -0.549 38.492 39.000 0.068 0.000 1.207 326 F HN -0.197 nan 8.300 nan 0.000 0.555 327 P HA -0.040 nan 4.420 nan 0.000 0.271 327 P C 0.192 177.637 177.300 0.242 0.000 1.228 327 P CA 0.282 63.558 63.100 0.294 0.000 0.797 327 P CB 0.306 32.115 31.700 0.181 0.000 0.914 328 A N 1.021 123.937 122.820 0.160 0.000 1.859 328 A HA -0.213 4.120 4.320 0.021 0.000 0.217 328 A C 1.049 178.701 177.584 0.114 0.000 1.198 328 A CA 1.761 53.868 52.037 0.116 0.000 0.629 328 A CB -1.107 17.935 19.000 0.069 0.000 0.830 328 A HN 0.606 nan 8.150 nan 0.000 0.446 329 Q N -0.170 119.687 119.800 0.094 0.000 2.279 329 Q HA 0.575 4.928 4.340 0.021 0.000 0.256 329 Q C -0.547 175.494 176.000 0.068 0.000 0.937 329 Q CA 0.028 55.877 55.803 0.076 0.000 0.933 329 Q CB 1.063 29.838 28.738 0.063 0.000 1.189 329 Q HN 0.517 nan 8.270 nan 0.000 0.417 330 L N 3.151 124.402 121.223 0.047 0.000 2.483 330 L HA 0.136 4.489 4.340 0.021 0.000 0.276 330 L C 0.712 177.564 176.870 -0.031 0.000 1.213 330 L CA -0.090 54.734 54.840 -0.027 0.000 0.843 330 L CB 0.234 42.258 42.059 -0.059 0.000 1.107 330 L HN 0.762 nan 8.230 nan 0.000 0.487 331 N N 1.486 120.140 118.700 -0.077 0.000 2.402 331 N HA 0.025 4.777 4.740 0.021 0.000 0.294 331 N C 0.582 176.078 175.510 -0.023 0.000 1.203 331 N CA -0.686 52.358 53.050 -0.010 0.000 0.838 331 N CB 1.028 39.526 38.487 0.019 0.000 1.306 331 N HN 0.569 nan 8.380 nan 0.000 0.510 332 Y N 0.869 121.140 120.300 -0.048 0.000 2.151 332 Y HA -0.260 4.298 4.550 0.012 0.000 0.284 332 Y C 1.297 177.155 175.900 -0.069 0.000 1.166 332 Y CA 2.251 60.329 58.100 -0.037 0.000 1.163 332 Y CB -0.102 38.361 38.460 0.006 0.000 0.974 332 Y HN 0.567 nan 8.280 nan 0.000 0.511 333 D N -0.303 120.150 120.400 0.088 0.000 2.144 333 D HA -0.187 4.466 4.640 0.021 0.000 0.199 333 D C 1.752 177.956 176.300 -0.159 0.000 0.984 333 D CA 1.189 55.188 54.000 -0.001 0.000 0.834 333 D CB -0.411 40.412 40.800 0.039 0.000 0.955 333 D HN 0.451 nan 8.370 nan 0.000 0.465 334 N N 0.392 118.930 118.700 -0.269 0.000 2.025 334 N HA -0.126 4.626 4.740 0.021 0.000 0.194 334 N C 2.073 177.300 175.510 -0.472 0.000 1.044 334 N CA 0.890 53.602 53.050 -0.564 0.000 0.851 334 N CB -0.612 37.285 38.487 -0.983 0.000 1.036 334 N HN 0.125 nan 8.380 nan 0.000 0.422 335 V N 1.434 121.108 119.914 -0.400 0.000 2.283 335 V HA -0.129 4.003 4.120 0.021 0.000 0.243 335 V C 2.486 178.413 176.094 -0.279 0.000 1.039 335 V CA 1.176 63.298 62.300 -0.297 0.000 1.016 335 V CB -0.391 31.269 31.823 -0.271 0.000 0.650 335 V HN 0.205 nan 8.190 nan 0.000 0.449 336 M N 0.090 119.434 119.600 -0.427 0.000 2.067 336 M HA -0.148 4.344 4.480 0.021 0.000 0.260 336 M C 1.751 177.948 176.300 -0.172 0.000 1.069 336 M CA 1.940 57.030 55.300 -0.350 0.000 1.117 336 M CB -1.072 31.252 32.600 -0.459 0.000 1.334 336 M HN 0.380 nan 8.290 nan 0.000 0.407 337 D N -1.113 119.207 120.400 -0.133 0.000 2.380 337 D HA 0.041 4.693 4.640 0.021 0.000 0.212 337 D C 0.612 176.906 176.300 -0.010 0.000 1.021 337 D CA 0.482 54.451 54.000 -0.052 0.000 0.884 337 D CB 0.155 40.942 40.800 -0.022 0.000 1.001 337 D HN 0.479 nan 8.370 nan 0.000 0.506 338 E N -0.109 120.091 120.200 -0.000 0.000 2.685 338 E HA 0.282 4.644 4.350 0.021 0.000 0.208 338 E C 0.322 177.061 176.600 0.231 0.000 0.996 338 E CA -0.059 56.414 56.400 0.122 0.000 1.054 338 E CB 0.694 30.521 29.700 0.212 0.000 1.075 338 E HN 0.055 nan 8.360 nan 0.000 0.460 339 M N 1.637 121.313 119.600 0.127 0.000 2.963 339 M HA 0.162 4.654 4.480 0.021 0.000 0.350 339 M C -1.850 174.505 176.300 0.092 0.000 1.253 339 M CA -1.507 53.892 55.300 0.165 0.000 0.856 339 M CB 0.816 33.498 32.600 0.137 0.000 1.356 339 M HN -0.063 nan 8.290 nan 0.000 0.510 340 P HA -0.204 nan 4.420 nan 0.000 0.216 340 P C 1.280 178.597 177.300 0.028 0.000 1.150 340 P CA 1.503 64.626 63.100 0.038 0.000 0.837 340 P CB 0.003 31.736 31.700 0.055 0.000 0.786 341 F N 1.339 121.279 119.950 -0.017 0.000 2.128 341 F HA 0.064 4.602 4.527 0.018 0.000 0.295 341 F C 2.478 178.257 175.800 -0.035 0.000 1.100 341 F CA 1.352 59.330 58.000 -0.038 0.000 1.260 341 F CB -0.975 38.019 39.000 -0.009 0.000 1.009 341 F HN -0.097 nan 8.300 nan 0.000 0.476 342 A N -0.105 122.709 122.820 -0.009 0.000 1.917 342 A HA -0.285 4.047 4.320 0.021 0.000 0.219 342 A C 2.228 179.727 177.584 -0.142 0.000 1.182 342 A CA 2.085 54.092 52.037 -0.051 0.000 0.633 342 A CB -1.059 17.999 19.000 0.096 0.000 0.819 342 A HN 0.580 nan 8.150 nan 0.000 0.448 343 E N -0.611 119.514 120.200 -0.125 0.000 2.072 343 E HA -0.181 4.181 4.350 0.021 0.000 0.191 343 E C 2.307 178.768 176.600 -0.231 0.000 0.985 343 E CA 0.866 57.188 56.400 -0.130 0.000 0.801 343 E CB -0.086 29.555 29.700 -0.099 0.000 0.750 343 E HN 0.586 nan 8.360 nan 0.000 0.452 344 R N -0.130 120.160 120.500 -0.350 0.000 2.103 344 R HA -0.189 4.163 4.340 0.021 0.000 0.242 344 R C 2.562 178.503 176.300 -0.597 0.000 1.142 344 R CA 1.625 57.431 56.100 -0.490 0.000 0.960 344 R CB -0.573 29.380 30.300 -0.577 0.000 0.858 344 R HN 0.340 nan 8.270 nan 0.000 0.439 345 C N -0.266 118.637 119.300 -0.662 0.000 2.413 345 C HA -0.107 4.365 4.460 0.021 0.000 0.277 345 C C 2.719 177.679 174.990 -0.049 0.000 1.228 345 C CA 0.669 59.460 59.018 -0.379 0.000 1.731 345 C CB -0.712 26.930 27.740 -0.163 0.000 2.042 345 C HN 0.322 nan 8.230 nan 0.000 0.468 346 V N 0.643 120.532 119.914 -0.041 0.000 2.295 346 V HA -0.206 3.927 4.120 0.021 0.000 0.246 346 V C 2.577 178.699 176.094 0.047 0.000 1.049 346 V CA 1.882 64.224 62.300 0.071 0.000 1.024 346 V CB -0.687 31.181 31.823 0.074 0.000 0.648 346 V HN 0.486 nan 8.190 nan 0.000 0.447 347 R N -0.021 120.433 120.500 -0.077 0.000 2.081 347 R HA -0.202 4.151 4.340 0.021 0.000 0.235 347 R C 2.341 178.525 176.300 -0.192 0.000 1.131 347 R CA 1.653 57.663 56.100 -0.149 0.000 0.960 347 R CB -0.298 29.774 30.300 -0.381 0.000 0.856 347 R HN 0.501 nan 8.270 nan 0.000 0.436 348 E N 0.520 120.540 120.200 -0.299 0.000 2.274 348 E HA -0.068 4.295 4.350 0.021 0.000 0.194 348 E C 1.520 178.048 176.600 -0.120 0.000 0.996 348 E CA 1.228 57.391 56.400 -0.396 0.000 0.840 348 E CB 0.084 29.289 29.700 -0.826 0.000 0.772 348 E HN 0.081 nan 8.360 nan 0.000 0.491 349 S N -0.276 115.518 115.700 0.156 0.000 2.387 349 S HA 0.001 4.483 4.470 0.021 0.000 0.226 349 S C 1.836 176.466 174.600 0.051 0.000 1.026 349 S CA 0.964 59.336 58.200 0.286 0.000 0.972 349 S CB -0.180 63.266 63.200 0.410 0.000 0.814 349 S HN 0.306 nan 8.310 nan 0.000 0.477 350 I N 1.097 121.710 120.570 0.071 0.000 2.546 350 I HA -0.077 4.105 4.170 0.021 0.000 0.255 350 I C 2.708 178.843 176.117 0.029 0.000 1.163 350 I CA 0.713 62.043 61.300 0.050 0.000 1.457 350 I CB -0.178 37.862 38.000 0.066 0.000 1.092 350 I HN 0.117 nan 8.210 nan 0.000 0.434 351 R N 1.393 121.875 120.500 -0.030 0.000 2.066 351 R HA -0.100 4.252 4.340 0.021 0.000 0.232 351 R C 2.319 178.424 176.300 -0.325 0.000 1.131 351 R CA 1.571 57.464 56.100 -0.344 0.000 0.955 351 R CB -0.377 29.640 30.300 -0.471 0.000 0.851 351 R HN 0.264 nan 8.270 nan 0.000 0.432 352 R N -0.099 120.256 120.500 -0.241 0.000 2.090 352 R HA -0.042 4.310 4.340 0.021 0.000 0.228 352 R C -0.272 175.991 176.300 -0.062 0.000 1.110 352 R CA 1.386 57.368 56.100 -0.197 0.000 0.973 352 R CB 0.275 30.503 30.300 -0.120 0.000 0.869 352 R HN 0.105 nan 8.270 nan 0.000 0.440 353 D N 1.013 121.305 120.400 -0.179 0.000 2.552 353 D HA 0.201 4.854 4.640 0.021 0.000 0.285 353 D C -2.601 173.658 176.300 -0.069 0.000 1.206 353 D CA -1.333 52.546 54.000 -0.202 0.000 0.826 353 D CB 1.656 41.984 40.800 -0.787 0.000 1.179 353 D HN 0.164 nan 8.370 nan 0.000 0.508 354 P HA 0.120 nan 4.420 nan 0.000 0.268 354 P C -2.002 175.318 177.300 0.033 0.000 1.205 354 P CA -0.946 62.159 63.100 0.009 0.000 0.771 354 P CB 1.098 32.774 31.700 -0.040 0.000 0.858 355 P HA 0.053 nan 4.420 nan 0.000 0.224 355 P C 0.294 177.609 177.300 0.025 0.000 1.157 355 P CA 1.153 64.288 63.100 0.059 0.000 0.799 355 P CB 0.336 32.068 31.700 0.053 0.000 0.809 356 L N 0.340 121.558 121.223 -0.009 0.000 2.262 356 L HA 0.273 4.625 4.340 0.021 0.000 0.288 356 L C 1.499 178.352 176.870 -0.028 0.000 1.035 356 L CA -0.542 54.292 54.840 -0.010 0.000 0.820 356 L CB 1.236 43.288 42.059 -0.012 0.000 1.204 356 L HN -0.171 nan 8.230 nan 0.000 0.424 357 L N 3.063 124.282 121.223 -0.005 0.000 2.313 357 L HA 0.132 4.484 4.340 0.021 0.000 0.214 357 L C 0.428 177.263 176.870 -0.058 0.000 1.119 357 L CA 0.937 55.768 54.840 -0.015 0.000 0.809 357 L CB -0.010 42.069 42.059 0.032 0.000 0.933 357 L HN 0.633 nan 8.230 nan 0.000 0.449 358 M N -0.881 118.691 119.600 -0.047 0.000 2.426 358 M HA 0.531 5.023 4.480 0.021 0.000 0.289 358 M C -2.132 174.165 176.300 -0.005 0.000 1.168 358 M CA -0.187 55.078 55.300 -0.059 0.000 0.933 358 M CB 2.347 34.916 32.600 -0.052 0.000 1.750 358 M HN -0.316 nan 8.290 nan 0.000 0.494 359 V N 5.070 124.973 119.914 -0.020 0.000 2.925 359 V HA 0.784 4.916 4.120 0.021 0.000 0.311 359 V C -1.029 175.166 176.094 0.168 0.000 1.104 359 V CA -0.513 61.874 62.300 0.145 0.000 0.954 359 V CB 2.579 34.520 31.823 0.198 0.000 1.022 359 V HN 1.022 nan 8.190 nan 0.000 0.427 360 M N 4.928 124.710 119.600 0.305 0.000 2.575 360 M HA 0.729 5.222 4.480 0.021 0.000 0.284 360 M C -1.251 175.010 176.300 -0.064 0.000 1.253 360 M CA -0.888 54.479 55.300 0.112 0.000 0.861 360 M CB 2.945 35.487 32.600 -0.096 0.000 1.733 360 M HN 0.413 nan 8.290 nan 0.000 0.462 361 R N 1.250 121.715 120.500 -0.058 0.000 2.668 361 R HA 0.574 4.926 4.340 0.021 0.000 0.272 361 R C -1.512 174.719 176.300 -0.116 0.000 1.019 361 R CA -0.954 55.038 56.100 -0.180 0.000 0.894 361 R CB 2.088 32.234 30.300 -0.257 0.000 1.228 361 R HN 0.692 nan 8.270 nan 0.000 0.460 362 M N 1.736 121.260 119.600 -0.126 0.000 2.185 362 M HA 0.185 4.677 4.480 0.021 0.000 0.357 362 M C -0.804 175.453 176.300 -0.071 0.000 1.260 362 M CA -0.520 54.728 55.300 -0.086 0.000 1.124 362 M CB 1.057 33.605 32.600 -0.086 0.000 1.600 362 M HN 0.350 nan 8.290 nan 0.000 0.467 363 V N 7.838 127.721 119.914 -0.053 0.000 2.397 363 V HA 0.132 4.264 4.120 0.021 0.000 0.262 363 V C 1.133 177.203 176.094 -0.040 0.000 1.047 363 V CA -0.128 62.147 62.300 -0.043 0.000 1.003 363 V CB -0.210 31.596 31.823 -0.027 0.000 1.037 363 V HN 0.822 nan 8.190 nan 0.000 0.480 364 K N 3.273 123.649 120.400 -0.040 0.000 2.323 364 K HA 0.369 4.702 4.320 0.021 0.000 0.197 364 K C 0.554 177.137 176.600 -0.028 0.000 1.043 364 K CA 0.642 56.908 56.287 -0.034 0.000 0.997 364 K CB 0.775 33.255 32.500 -0.034 0.000 0.807 364 K HN 0.704 nan 8.250 nan 0.000 0.497 365 A N 1.091 123.896 122.820 -0.024 0.000 2.549 365 A HA 0.379 4.711 4.320 0.021 0.000 0.297 365 A C -0.925 176.652 177.584 -0.011 0.000 1.061 365 A CA -0.715 51.312 52.037 -0.017 0.000 0.690 365 A CB 1.072 20.062 19.000 -0.016 0.000 1.287 365 A HN 0.093 nan 8.150 nan 0.000 0.402 366 E N 0.017 120.215 120.200 -0.004 0.000 2.508 366 E HA 0.230 4.592 4.350 0.021 0.000 0.266 366 E C -0.797 175.808 176.600 0.010 0.000 1.010 366 E CA 0.473 56.876 56.400 0.005 0.000 0.955 366 E CB 0.719 30.425 29.700 0.011 0.000 0.946 366 E HN 0.315 nan 8.360 nan 0.000 0.454 367 V N 3.284 123.209 119.914 0.019 0.000 2.577 367 V HA 0.147 4.280 4.120 0.021 0.000 0.303 367 V C -0.486 175.637 176.094 0.048 0.000 1.042 367 V CA -0.735 61.581 62.300 0.027 0.000 0.872 367 V CB 1.970 33.803 31.823 0.018 0.000 0.998 367 V HN 0.537 nan 8.190 nan 0.000 0.423 368 K N 3.476 123.906 120.400 0.050 0.000 2.276 368 K HA 0.676 5.009 4.320 0.021 0.000 0.283 368 K C -1.095 175.554 176.600 0.083 0.000 1.044 368 K CA -0.216 56.109 56.287 0.064 0.000 0.944 368 K CB 1.496 34.023 32.500 0.045 0.000 1.012 368 K HN 0.431 nan 8.250 nan 0.000 0.472 369 V N 2.770 122.752 119.914 0.113 0.000 2.612 369 V HA 0.396 4.528 4.120 0.021 0.000 0.301 369 V C 0.552 176.738 176.094 0.152 0.000 1.059 369 V CA -0.316 62.066 62.300 0.137 0.000 0.886 369 V CB 1.053 32.968 31.823 0.154 0.000 1.007 369 V HN 1.121 nan 8.190 nan 0.000 0.426 370 G N 4.841 113.700 108.800 0.099 0.000 2.596 370 G HA2 -0.294 3.679 3.960 0.021 0.000 0.295 370 G HA3 -0.294 3.679 3.960 0.021 0.000 0.295 370 G C 0.946 175.784 174.900 -0.103 0.000 1.240 370 G CA 0.832 45.944 45.100 0.019 0.000 0.985 370 G HN 1.784 nan 8.290 nan 0.000 0.555 371 S N -0.226 115.262 115.700 -0.354 0.000 2.634 371 S HA 0.522 5.004 4.470 0.021 0.000 0.221 371 S C 0.368 174.708 174.600 -0.433 0.000 0.952 371 S CA 0.619 58.574 58.200 -0.408 0.000 0.930 371 S CB -0.063 62.856 63.200 -0.467 0.000 0.780 371 S HN 0.697 nan 8.310 nan 0.000 0.498 372 Y N -0.231 120.087 120.300 0.030 0.000 2.621 372 Y HA 0.704 5.266 4.550 0.021 0.000 0.334 372 Y C -0.084 175.831 175.900 0.025 0.000 1.074 372 Y CA -1.579 56.538 58.100 0.028 0.000 1.149 372 Y CB 1.027 39.507 38.460 0.034 0.000 1.302 372 Y HN -0.137 nan 8.280 nan 0.000 0.501 373 V N 2.309 122.349 119.914 0.209 0.000 2.384 373 V HA 0.324 4.456 4.120 0.021 0.000 0.287 373 V C -0.663 175.489 176.094 0.096 0.000 1.020 373 V CA -0.991 61.379 62.300 0.118 0.000 0.850 373 V CB 1.426 33.295 31.823 0.076 0.000 0.987 373 V HN 0.535 nan 8.190 nan 0.000 0.436 374 V N 8.714 128.671 119.914 0.072 0.000 2.408 374 V HA 0.261 4.393 4.120 0.021 0.000 0.267 374 V C -1.879 174.227 176.094 0.021 0.000 1.047 374 V CA -1.438 60.884 62.300 0.037 0.000 0.937 374 V CB 1.082 32.925 31.823 0.033 0.000 0.999 374 V HN 0.722 nan 8.190 nan 0.000 0.472 375 P HA 0.154 nan 4.420 nan 0.000 0.274 375 P C -0.209 177.087 177.300 -0.007 0.000 1.231 375 P CA -0.677 62.425 63.100 0.003 0.000 0.790 375 P CB 0.754 32.455 31.700 0.001 0.000 0.951 376 K N 0.887 121.281 120.400 -0.010 0.000 2.586 376 K HA 0.025 4.358 4.320 0.021 0.000 0.280 376 K C 1.338 177.923 176.600 -0.025 0.000 0.972 376 K CA 1.650 57.926 56.287 -0.019 0.000 1.040 376 K CB -0.636 31.854 32.500 -0.018 0.000 0.870 376 K HN 0.829 nan 8.250 nan 0.000 0.497 377 G N 2.891 111.671 108.800 -0.034 0.000 2.284 377 G HA2 -0.253 3.720 3.960 0.021 0.000 0.247 377 G HA3 -0.253 3.720 3.960 0.021 0.000 0.247 377 G C -0.251 174.622 174.900 -0.046 0.000 1.012 377 G CA 0.316 45.390 45.100 -0.043 0.000 0.618 377 G HN 0.725 nan 8.290 nan 0.000 0.521 378 D N 1.497 121.877 120.400 -0.034 0.000 2.455 378 D HA 0.360 5.013 4.640 0.021 0.000 0.241 378 D C 1.220 177.502 176.300 -0.031 0.000 1.138 378 D CA -0.110 53.873 54.000 -0.030 0.000 0.877 378 D CB 0.467 41.256 40.800 -0.019 0.000 1.187 378 D HN 0.229 nan 8.370 nan 0.000 0.451 379 I N 3.379 123.933 120.570 -0.027 0.000 2.517 379 I HA 0.119 4.301 4.170 0.021 0.000 0.285 379 I C 0.674 176.801 176.117 0.017 0.000 1.106 379 I CA -0.016 61.282 61.300 -0.003 0.000 1.402 379 I CB 0.099 38.125 38.000 0.043 0.000 1.399 379 I HN 0.292 nan 8.210 nan 0.000 0.535 380 I N 5.731 126.322 120.570 0.035 0.000 2.525 380 I HA 0.685 4.868 4.170 0.021 0.000 0.301 380 I C -0.333 175.871 176.117 0.146 0.000 0.992 380 I CA -0.319 61.025 61.300 0.073 0.000 1.162 380 I CB 1.778 39.840 38.000 0.103 0.000 1.332 380 I HN 0.716 nan 8.210 nan 0.000 0.458 381 A N 5.870 128.686 122.820 -0.006 0.000 2.539 381 A HA 0.711 5.044 4.320 0.021 0.000 0.296 381 A C -1.786 175.439 177.584 -0.598 0.000 1.073 381 A CA -0.465 51.449 52.037 -0.204 0.000 0.700 381 A CB 1.629 20.554 19.000 -0.125 0.000 1.296 381 A HN 0.755 nan 8.150 nan 0.000 0.405 382 C N 0.933 119.696 119.300 -0.896 0.000 2.551 382 C HA 0.790 5.262 4.460 0.021 0.000 0.332 382 C C -0.133 174.565 174.990 -0.486 0.000 1.139 382 C CA -0.160 58.321 59.018 -0.894 0.000 1.328 382 C CB 0.710 27.394 27.740 -1.760 0.000 1.903 382 C HN 1.145 nan 8.230 nan 0.000 0.459 383 S N 6.194 121.715 115.700 -0.298 0.000 2.520 383 S HA 0.500 4.983 4.470 0.021 0.000 0.324 383 S C -1.769 172.700 174.600 -0.218 0.000 1.069 383 S CA -1.116 56.966 58.200 -0.196 0.000 1.121 383 S CB 1.293 64.421 63.200 -0.119 0.000 0.971 383 S HN 0.678 nan 8.310 nan 0.000 0.463 384 P HA -0.100 nan 4.420 nan 0.000 0.218 384 P C 1.532 178.464 177.300 -0.614 0.000 1.148 384 P CA 0.456 63.157 63.100 -0.664 0.000 0.822 384 P CB 0.116 31.428 31.700 -0.646 0.000 0.784 385 L N -0.586 120.497 121.223 -0.234 0.000 1.970 385 L HA -0.163 4.189 4.340 0.021 0.000 0.212 385 L C 2.217 179.144 176.870 0.096 0.000 1.071 385 L CA 1.835 56.664 54.840 -0.018 0.000 0.751 385 L CB -1.518 40.546 42.059 0.008 0.000 0.889 385 L HN -0.124 nan 8.230 nan 0.000 0.432 386 L N -1.211 120.029 121.223 0.027 0.000 2.046 386 L HA -0.152 4.200 4.340 0.021 0.000 0.208 386 L C 2.422 179.380 176.870 0.147 0.000 1.077 386 L CA 2.110 57.001 54.840 0.085 0.000 0.747 386 L CB -0.727 41.365 42.059 0.055 0.000 0.896 386 L HN 0.303 nan 8.230 nan 0.000 0.432 387 S N -1.269 114.501 115.700 0.116 0.000 2.383 387 S HA -0.174 4.309 4.470 0.021 0.000 0.227 387 S C 1.712 176.541 174.600 0.382 0.000 1.026 387 S CA 1.288 59.642 58.200 0.256 0.000 0.981 387 S CB -0.719 62.714 63.200 0.390 0.000 0.818 387 S HN 0.678 nan 8.310 nan 0.000 0.472 388 H N -0.722 118.402 119.070 0.091 0.000 2.546 388 H HA 0.032 4.600 4.556 0.021 0.000 0.277 388 H C 0.722 175.838 175.328 -0.352 0.000 1.004 388 H CA 0.707 56.595 56.048 -0.267 0.000 1.231 388 H CB 0.122 29.611 29.762 -0.455 0.000 1.382 388 H HN 0.458 nan 8.280 nan 0.000 0.580 389 H N -0.624 118.544 119.070 0.164 0.000 2.581 389 H HA 0.056 4.625 4.556 0.021 0.000 0.275 389 H C -0.091 175.332 175.328 0.159 0.000 1.126 389 H CA -0.383 55.743 56.048 0.129 0.000 1.097 389 H CB 0.379 30.178 29.762 0.062 0.000 1.626 389 H HN 0.248 nan 8.280 nan 0.000 0.565 390 D N 1.256 121.829 120.400 0.288 0.000 2.371 390 D HA -0.077 4.575 4.640 0.021 0.000 0.256 390 D C 0.930 177.338 176.300 0.180 0.000 1.193 390 D CA 0.194 54.317 54.000 0.205 0.000 0.881 390 D CB 1.090 41.993 40.800 0.173 0.000 1.143 390 D HN 0.355 nan 8.370 nan 0.000 0.473 391 E N 3.001 123.274 120.200 0.122 0.000 2.153 391 E HA -0.183 4.180 4.350 0.021 0.000 0.194 391 E C 1.578 178.202 176.600 0.040 0.000 0.988 391 E CA 0.981 57.434 56.400 0.088 0.000 0.811 391 E CB 0.165 29.907 29.700 0.069 0.000 0.746 391 E HN 0.637 nan 8.360 nan 0.000 0.466 392 E N -0.667 119.546 120.200 0.022 0.000 2.046 392 E HA -0.161 4.201 4.350 0.021 0.000 0.190 392 E C 1.862 178.394 176.600 -0.113 0.000 0.982 392 E CA 0.954 57.344 56.400 -0.016 0.000 0.800 392 E CB -0.095 29.619 29.700 0.025 0.000 0.756 392 E HN 0.309 nan 8.360 nan 0.000 0.449 393 A N 0.143 122.847 122.820 -0.192 0.000 1.929 393 A HA -0.034 4.298 4.320 0.021 0.000 0.216 393 A C 0.543 177.649 177.584 -0.796 0.000 1.176 393 A CA 0.770 52.484 52.037 -0.538 0.000 0.628 393 A CB -0.008 18.603 19.000 -0.649 0.000 0.816 393 A HN 0.226 nan 8.150 nan 0.000 0.444 394 F N -0.241 119.685 119.950 -0.040 0.000 2.769 394 F HA 0.363 4.902 4.527 0.020 0.000 0.358 394 F C -2.778 172.997 175.800 -0.041 0.000 1.285 394 F CA -2.987 54.976 58.000 -0.062 0.000 1.199 394 F CB 0.983 39.925 39.000 -0.096 0.000 1.558 394 F HN -0.095 nan 8.300 nan 0.000 0.583 395 P HA -0.060 nan 4.420 nan 0.000 0.265 395 P C 0.349 177.692 177.300 0.071 0.000 1.187 395 P CA 0.506 63.641 63.100 0.059 0.000 0.766 395 P CB 0.452 32.167 31.700 0.025 0.000 0.820 396 N N 2.583 121.324 118.700 0.069 0.000 2.671 396 N HA -0.139 4.613 4.740 0.021 0.000 0.261 396 N C -1.412 174.140 175.510 0.069 0.000 1.053 396 N CA 0.315 53.405 53.050 0.067 0.000 0.732 396 N CB -0.784 37.737 38.487 0.056 0.000 0.887 396 N HN 0.292 nan 8.380 nan 0.000 0.546 397 P HA -0.096 nan 4.420 nan 0.000 0.226 397 P C 1.103 178.431 177.300 0.047 0.000 1.153 397 P CA 0.886 64.013 63.100 0.045 0.000 0.777 397 P CB 0.235 31.998 31.700 0.105 0.000 0.794 398 R N -0.978 119.593 120.500 0.117 0.000 2.317 398 R HA 0.193 4.546 4.340 0.021 0.000 0.208 398 R C 0.644 176.993 176.300 0.081 0.000 0.914 398 R CA -0.254 55.918 56.100 0.120 0.000 1.060 398 R CB -0.893 29.485 30.300 0.130 0.000 1.015 398 R HN 0.112 nan 8.270 nan 0.000 0.498 399 L N 0.595 121.857 121.223 0.065 0.000 2.331 399 L HA 0.241 4.593 4.340 0.021 0.000 0.278 399 L C -0.859 176.043 176.870 0.053 0.000 1.106 399 L CA -0.371 54.517 54.840 0.081 0.000 0.824 399 L CB 0.565 42.671 42.059 0.079 0.000 1.142 399 L HN 0.149 nan 8.230 nan 0.000 0.443 400 W N 6.600 127.801 121.300 -0.164 0.000 2.437 400 W HA 0.323 4.996 4.660 0.021 0.000 0.312 400 W C -0.671 175.682 176.519 -0.276 0.000 1.242 400 W CA -0.298 56.843 57.345 -0.340 0.000 1.340 400 W CB 0.384 29.458 29.460 -0.643 0.000 1.327 400 W HN 0.593 nan 8.180 nan 0.000 0.476 401 D N 8.848 128.892 120.400 -0.593 0.000 2.421 401 D HA 0.258 4.910 4.640 0.021 0.000 0.254 401 D C -1.603 174.104 176.300 -0.988 0.000 1.238 401 D CA -2.393 51.213 54.000 -0.657 0.000 0.919 401 D CB 2.053 42.707 40.800 -0.244 0.000 1.152 401 D HN 0.161 nan 8.370 nan 0.000 0.552 402 P HA -0.052 nan 4.420 nan 0.000 0.226 402 P C 0.520 177.350 177.300 -0.783 0.000 1.153 402 P CA 0.726 63.043 63.100 -1.304 0.000 0.777 402 P CB 0.553 31.277 31.700 -1.627 0.000 0.794 403 E N -0.638 119.182 120.200 -0.633 0.000 2.474 403 E HA 0.034 4.397 4.350 0.021 0.000 0.195 403 E C 1.100 177.584 176.600 -0.194 0.000 1.039 403 E CA -0.386 55.853 56.400 -0.270 0.000 0.881 403 E CB 0.070 29.736 29.700 -0.055 0.000 0.970 403 E HN 0.202 nan 8.360 nan 0.000 0.486 404 R N 1.642 121.987 120.500 -0.259 0.000 2.756 404 R HA -0.000 4.352 4.340 0.021 0.000 0.264 404 R C -0.616 175.598 176.300 -0.143 0.000 1.026 404 R CA 0.598 56.598 56.100 -0.167 0.000 1.121 404 R CB 0.521 30.711 30.300 -0.183 0.000 0.999 404 R HN -0.145 nan 8.270 nan 0.000 0.449 405 D N 1.406 121.753 120.400 -0.089 0.000 2.601 405 D HA 0.079 4.732 4.640 0.021 0.000 0.230 405 D C -0.790 175.460 176.300 -0.084 0.000 1.106 405 D CA -0.528 53.420 54.000 -0.085 0.000 0.873 405 D CB 1.762 42.508 40.800 -0.091 0.000 1.515 405 D HN 0.634 nan 8.370 nan 0.000 0.468 406 E N 0.922 121.070 120.200 -0.088 0.000 2.465 406 E HA -0.004 4.358 4.350 0.021 0.000 0.260 406 E C 0.070 176.483 176.600 -0.311 0.000 0.980 406 E CA -0.019 56.184 56.400 -0.328 0.000 0.927 406 E CB 0.895 30.481 29.700 -0.190 0.000 0.934 406 E HN 0.054 nan 8.360 nan 0.000 0.459 407 K N 2.464 122.613 120.400 -0.418 0.000 2.374 407 K HA 0.175 4.507 4.320 0.021 0.000 0.196 407 K C -0.274 176.183 176.600 -0.238 0.000 1.023 407 K CA -0.011 56.122 56.287 -0.256 0.000 1.103 407 K CB 0.727 33.101 32.500 -0.210 0.000 0.848 407 K HN 0.380 nan 8.250 nan 0.000 0.528 408 V N 1.776 121.491 119.914 -0.331 0.000 2.588 408 V HA 0.109 4.242 4.120 0.021 0.000 0.304 408 V C -0.670 175.278 176.094 -0.243 0.000 1.042 408 V CA -1.427 60.686 62.300 -0.312 0.000 0.877 408 V CB 2.189 33.697 31.823 -0.526 0.000 0.996 408 V HN 0.045 nan 8.190 nan 0.000 0.425 409 D N 3.531 123.843 120.400 -0.148 0.000 2.450 409 D HA 0.389 5.042 4.640 0.021 0.000 0.247 409 D C 1.138 177.408 176.300 -0.049 0.000 1.162 409 D CA 1.888 55.844 54.000 -0.074 0.000 0.879 409 D CB 0.867 41.649 40.800 -0.030 0.000 1.163 409 D HN 1.046 nan 8.370 nan 0.000 0.472 410 G N 2.689 111.499 108.800 0.018 0.000 2.147 410 G HA2 -0.248 3.725 3.960 0.021 0.000 0.244 410 G HA3 -0.248 3.725 3.960 0.021 0.000 0.244 410 G C 0.976 175.968 174.900 0.154 0.000 1.005 410 G CA 0.664 45.825 45.100 0.102 0.000 0.713 410 G HN 0.798 nan 8.290 nan 0.000 0.515 411 A N -0.567 122.300 122.820 0.078 0.000 1.970 411 A HA 0.511 4.844 4.320 0.021 0.000 0.216 411 A C 1.014 178.946 177.584 0.580 0.000 1.170 411 A CA 1.055 53.158 52.037 0.110 0.000 0.645 411 A CB -0.051 18.869 19.000 -0.133 0.000 0.816 411 A HN 1.357 nan 8.150 nan 0.000 0.447 412 F N 1.507 121.711 119.950 0.424 0.000 2.502 412 F HA 0.386 4.926 4.527 0.022 0.000 0.371 412 F C 0.416 176.414 175.800 0.330 0.000 1.083 412 F CA -0.392 57.810 58.000 0.336 0.000 1.174 412 F CB 0.435 39.514 39.000 0.133 0.000 1.096 412 F HN 0.242 nan 8.300 nan 0.000 0.545 413 I N 3.585 124.067 120.570 -0.147 0.000 3.241 413 I HA 0.390 4.573 4.170 0.021 0.000 0.333 413 I C 1.230 177.063 176.117 -0.473 0.000 1.534 413 I CA -0.236 60.875 61.300 -0.314 0.000 0.979 413 I CB 0.298 38.145 38.000 -0.255 0.000 1.497 413 I HN 0.628 nan 8.210 nan 0.000 0.530 414 G N 1.246 109.455 108.800 -0.985 0.000 2.448 414 G HA2 -0.139 3.834 3.960 0.021 0.000 0.219 414 G HA3 -0.139 3.834 3.960 0.021 0.000 0.219 414 G C 0.792 175.400 174.900 -0.487 0.000 1.127 414 G CA 0.943 45.641 45.100 -0.672 0.000 0.766 414 G HN 0.486 nan 8.290 nan 0.000 0.552 415 F N 0.689 120.552 119.950 -0.145 0.000 2.698 415 F HA 0.440 4.981 4.527 0.023 0.000 0.304 415 F C 1.555 177.343 175.800 -0.021 0.000 1.108 415 F CA -0.031 57.968 58.000 -0.002 0.000 1.263 415 F CB 0.627 39.675 39.000 0.080 0.000 1.013 415 F HN 0.367 nan 8.300 nan 0.000 0.532 416 G N 1.297 110.107 108.800 0.016 0.000 2.598 416 G HA2 0.202 4.174 3.960 0.021 0.000 0.244 416 G HA3 0.202 4.174 3.960 0.021 0.000 0.244 416 G C -0.467 174.207 174.900 -0.376 0.000 1.302 416 G CA -0.299 44.737 45.100 -0.106 0.000 0.903 416 G HN 1.069 nan 8.290 nan 0.000 0.575 417 A N -2.619 119.951 122.820 -0.417 0.000 2.522 417 A HA 1.059 5.391 4.320 0.021 0.000 0.291 417 A C 1.183 178.814 177.584 0.079 0.000 1.039 417 A CA 1.283 53.155 52.037 -0.275 0.000 0.643 417 A CB 0.448 19.138 19.000 -0.518 0.000 1.310 417 A HN 3.308 nan 8.150 nan 0.000 0.436 418 G N -1.249 107.614 108.800 0.105 0.000 2.528 418 G HA2 0.040 4.013 3.960 0.021 0.000 0.262 418 G HA3 0.040 4.013 3.960 0.021 0.000 0.262 418 G C 1.372 176.332 174.900 0.100 0.000 1.200 418 G CA 1.857 47.049 45.100 0.154 0.000 0.951 418 G HN 2.358 nan 8.290 nan 0.000 0.566 419 V N -2.567 117.378 119.914 0.052 0.000 2.490 419 V HA -0.004 4.129 4.120 0.021 0.000 0.250 419 V C 1.760 177.735 176.094 -0.199 0.000 1.061 419 V CA 2.690 64.919 62.300 -0.118 0.000 1.064 419 V CB -0.584 31.099 31.823 -0.233 0.000 0.670 419 V HN 0.779 nan 8.190 nan 0.000 0.461 420 H N 0.346 119.517 119.070 0.169 0.000 2.488 420 H HA 0.417 4.986 4.556 0.021 0.000 0.294 420 H C 0.669 176.112 175.328 0.192 0.000 1.088 420 H CA -0.430 55.730 56.048 0.186 0.000 1.086 420 H CB 0.192 30.094 29.762 0.234 0.000 1.569 420 H HN 0.522 nan 8.280 nan 0.000 0.548 421 K N 0.994 121.517 120.400 0.206 0.000 2.494 421 K HA -0.031 4.301 4.320 0.021 0.000 0.273 421 K C 0.174 176.871 176.600 0.162 0.000 0.970 421 K CA -0.076 56.305 56.287 0.156 0.000 0.963 421 K CB 0.766 33.313 32.500 0.080 0.000 0.913 421 K HN 0.251 nan 8.250 nan 0.000 0.502 422 C N 5.829 125.238 119.300 0.181 0.000 2.633 422 C HA 0.095 4.567 4.460 0.021 0.000 0.415 422 C C 1.874 176.920 174.990 0.092 0.000 1.393 422 C CA -0.340 58.791 59.018 0.189 0.000 1.700 422 C CB -1.512 26.427 27.740 0.331 0.000 2.541 422 C HN 0.841 nan 8.230 nan 0.000 0.603 423 I N 3.549 124.165 120.570 0.077 0.000 3.603 423 I HA 0.321 4.504 4.170 0.021 0.000 0.297 423 I C 1.629 177.750 176.117 0.006 0.000 1.269 423 I CA 1.132 62.447 61.300 0.025 0.000 1.361 423 I CB -0.287 37.724 38.000 0.017 0.000 1.063 423 I HN 0.661 nan 8.210 nan 0.000 0.448 424 G N 0.551 109.370 108.800 0.033 0.000 2.985 424 G HA2 -0.036 3.937 3.960 0.021 0.000 0.209 424 G HA3 -0.036 3.937 3.960 0.021 0.000 0.209 424 G C 1.330 176.279 174.900 0.082 0.000 1.165 424 G CA 0.010 45.131 45.100 0.035 0.000 0.776 424 G HN 0.463 nan 8.290 nan 0.000 0.541 425 Q N 0.612 120.394 119.800 -0.030 0.000 2.002 425 Q HA -0.204 4.148 4.340 0.021 0.000 0.204 425 Q C 2.409 178.285 176.000 -0.208 0.000 0.988 425 Q CA 2.058 57.679 55.803 -0.303 0.000 0.843 425 Q CB -0.148 28.232 28.738 -0.597 0.000 0.908 425 Q HN 0.510 nan 8.270 nan 0.000 0.420 426 K N -0.248 120.067 120.400 -0.143 0.000 2.009 426 K HA -0.222 4.110 4.320 0.021 0.000 0.210 426 K C 1.935 178.527 176.600 -0.013 0.000 1.049 426 K CA 1.757 57.983 56.287 -0.103 0.000 0.929 426 K CB -0.659 31.773 32.500 -0.114 0.000 0.714 426 K HN 0.263 nan 8.250 nan 0.000 0.440 427 F N 1.079 120.962 119.950 -0.111 0.000 2.063 427 F HA -0.333 4.208 4.527 0.023 0.000 0.298 427 F C 2.116 177.984 175.800 0.113 0.000 1.109 427 F CA 2.195 60.179 58.000 -0.025 0.000 1.212 427 F CB -0.511 38.476 39.000 -0.021 0.000 0.973 427 F HN 0.212 nan 8.300 nan 0.000 0.480 428 A N 0.276 123.370 122.820 0.457 0.000 1.902 428 A HA -0.132 4.200 4.320 0.021 0.000 0.217 428 A C 2.201 179.904 177.584 0.198 0.000 1.181 428 A CA 1.764 54.021 52.037 0.367 0.000 0.623 428 A CB -1.103 18.117 19.000 0.367 0.000 0.818 428 A HN 0.531 nan 8.150 nan 0.000 0.443 429 L N -1.139 120.153 121.223 0.115 0.000 2.156 429 L HA -0.109 4.243 4.340 0.021 0.000 0.208 429 L C 2.369 179.253 176.870 0.022 0.000 1.095 429 L CA 0.348 55.228 54.840 0.068 0.000 0.770 429 L CB -0.335 41.717 42.059 -0.013 0.000 0.914 429 L HN 0.275 nan 8.230 nan 0.000 0.439 430 L N -0.406 120.818 121.223 0.001 0.000 2.027 430 L HA -0.209 4.143 4.340 0.021 0.000 0.206 430 L C 2.566 179.421 176.870 -0.024 0.000 1.074 430 L CA 1.620 56.451 54.840 -0.015 0.000 0.745 430 L CB -1.000 41.086 42.059 0.045 0.000 0.898 430 L HN 0.302 nan 8.230 nan 0.000 0.433 431 Q N -0.771 119.007 119.800 -0.037 0.000 2.045 431 Q HA -0.208 4.145 4.340 0.021 0.000 0.206 431 Q C 2.171 178.148 176.000 -0.037 0.000 0.991 431 Q CA 2.487 58.227 55.803 -0.105 0.000 0.851 431 Q CB -0.020 28.668 28.738 -0.084 0.000 0.911 431 Q HN 0.346 nan 8.270 nan 0.000 0.418 432 V N 1.027 120.957 119.914 0.027 0.000 2.261 432 V HA -0.284 3.848 4.120 0.021 0.000 0.246 432 V C 2.194 178.316 176.094 0.046 0.000 1.047 432 V CA 2.191 64.519 62.300 0.047 0.000 1.015 432 V CB -0.535 31.345 31.823 0.095 0.000 0.642 432 V HN 0.349 nan 8.190 nan 0.000 0.446 433 K N -0.085 120.339 120.400 0.040 0.000 2.074 433 K HA -0.190 4.143 4.320 0.021 0.000 0.209 433 K C 2.185 178.813 176.600 0.047 0.000 1.048 433 K CA 2.057 58.372 56.287 0.046 0.000 0.926 433 K CB -0.523 31.985 32.500 0.014 0.000 0.713 433 K HN 0.498 nan 8.250 nan 0.000 0.444 434 T N 1.401 115.954 114.554 -0.002 0.000 2.777 434 T HA -0.066 4.297 4.350 0.021 0.000 0.266 434 T C 1.919 176.626 174.700 0.012 0.000 1.040 434 T CA 1.077 63.168 62.100 -0.016 0.000 1.141 434 T CB -0.182 68.635 68.868 -0.084 0.000 0.868 434 T HN 0.122 nan 8.240 nan 0.000 0.444 435 I N 0.801 121.368 120.570 -0.006 0.000 2.179 435 I HA -0.139 4.044 4.170 0.021 0.000 0.242 435 I C 2.335 178.494 176.117 0.070 0.000 1.088 435 I CA 1.215 62.513 61.300 -0.004 0.000 1.357 435 I CB -0.434 37.535 38.000 -0.052 0.000 1.051 435 I HN 0.182 nan 8.210 nan 0.000 0.409 436 L N 0.443 121.739 121.223 0.122 0.000 2.017 436 L HA -0.219 4.133 4.340 0.021 0.000 0.208 436 L C 2.887 179.956 176.870 0.331 0.000 1.073 436 L CA 1.503 56.492 54.840 0.249 0.000 0.745 436 L CB -0.815 41.410 42.059 0.277 0.000 0.894 436 L HN 0.267 nan 8.230 nan 0.000 0.432 437 A N -0.296 122.675 122.820 0.252 0.000 1.902 437 A HA -0.196 4.137 4.320 0.021 0.000 0.217 437 A C 2.344 180.086 177.584 0.263 0.000 1.181 437 A CA 2.325 54.525 52.037 0.272 0.000 0.623 437 A CB -0.899 18.261 19.000 0.266 0.000 0.818 437 A HN 0.418 nan 8.150 nan 0.000 0.443 438 T N 0.398 115.071 114.554 0.199 0.000 2.708 438 T HA -0.024 4.338 4.350 0.021 0.000 0.266 438 T C 2.242 177.104 174.700 0.270 0.000 1.037 438 T CA 1.678 63.892 62.100 0.190 0.000 1.146 438 T CB -0.513 68.420 68.868 0.110 0.000 0.865 438 T HN 0.600 nan 8.240 nan 0.000 0.435 439 A N 0.997 123.972 122.820 0.257 0.000 1.858 439 A HA 0.019 4.352 4.320 0.021 0.000 0.216 439 A C 2.001 179.841 177.584 0.427 0.000 1.190 439 A CA 1.356 53.595 52.037 0.336 0.000 0.617 439 A CB -1.005 18.065 19.000 0.116 0.000 0.827 439 A HN 0.445 nan 8.150 nan 0.000 0.443 440 F N -0.267 119.944 119.950 0.435 0.000 2.259 440 F HA -0.005 4.534 4.527 0.020 0.000 0.298 440 F C 2.519 178.524 175.800 0.342 0.000 1.088 440 F CA 1.218 59.448 58.000 0.382 0.000 1.358 440 F CB -0.300 38.805 39.000 0.174 0.000 1.040 440 F HN 0.086 nan 8.300 nan 0.000 0.505 441 R N 0.305 121.071 120.500 0.445 0.000 2.105 441 R HA -0.158 4.194 4.340 0.021 0.000 0.239 441 R C 1.488 177.955 176.300 0.278 0.000 1.135 441 R CA 1.724 58.050 56.100 0.377 0.000 0.967 441 R CB -0.361 30.107 30.300 0.280 0.000 0.861 441 R HN 0.395 nan 8.270 nan 0.000 0.442 442 E N -1.809 118.534 120.200 0.238 0.000 2.481 442 E HA 0.090 4.452 4.350 0.021 0.000 0.198 442 E C -0.642 175.754 176.600 -0.341 0.000 1.027 442 E CA 0.114 56.511 56.400 -0.005 0.000 0.900 442 E CB 0.658 30.383 29.700 0.042 0.000 0.993 442 E HN 0.183 nan 8.360 nan 0.000 0.482 443 Y N -0.219 120.131 120.300 0.084 0.000 2.597 443 Y HA 0.285 4.847 4.550 0.020 0.000 0.340 443 Y C -0.415 175.384 175.900 -0.169 0.000 1.097 443 Y CA -1.168 56.844 58.100 -0.148 0.000 1.037 443 Y CB 1.784 39.982 38.460 -0.437 0.000 1.305 443 Y HN -0.219 nan 8.280 nan 0.000 0.463 444 D N 1.002 121.320 120.400 -0.137 0.000 2.350 444 D HA 0.523 5.176 4.640 0.021 0.000 0.238 444 D C -1.550 174.519 176.300 -0.386 0.000 0.989 444 D CA -0.253 53.707 54.000 -0.067 0.000 0.921 444 D CB 2.281 43.109 40.800 0.047 0.000 1.297 444 D HN 0.236 nan 8.370 nan 0.000 0.490 445 F N 0.804 120.845 119.950 0.153 0.000 2.561 445 F HA 0.221 4.760 4.527 0.020 0.000 0.313 445 F C 0.166 176.001 175.800 0.060 0.000 1.126 445 F CA -0.780 57.255 58.000 0.059 0.000 0.918 445 F CB 2.133 41.135 39.000 0.003 0.000 1.199 445 F HN 0.016 nan 8.300 nan 0.000 0.444 446 Q N 3.889 123.785 119.800 0.160 0.000 2.333 446 Q HA 0.473 4.825 4.340 0.021 0.000 0.265 446 Q C -1.349 174.693 176.000 0.069 0.000 0.989 446 Q CA -1.160 54.696 55.803 0.089 0.000 0.842 446 Q CB 1.805 30.555 28.738 0.021 0.000 1.262 446 Q HN 0.764 nan 8.270 nan 0.000 0.451 447 L N 5.373 126.633 121.223 0.061 0.000 2.418 447 L HA 0.146 4.498 4.340 0.021 0.000 0.274 447 L C -0.666 176.210 176.870 0.009 0.000 1.135 447 L CA 0.569 55.430 54.840 0.035 0.000 0.870 447 L CB 0.429 42.522 42.059 0.057 0.000 1.154 447 L HN 0.757 nan 8.230 nan 0.000 0.462 448 L N 6.681 127.904 121.223 -0.000 0.000 2.727 448 L HA 0.379 4.732 4.340 0.021 0.000 0.237 448 L C 0.315 177.185 176.870 -0.001 0.000 1.370 448 L CA -0.013 54.822 54.840 -0.009 0.000 1.248 448 L CB -0.772 41.275 42.059 -0.019 0.000 1.556 448 L HN 0.684 nan 8.230 nan 0.000 0.420 449 R N -0.966 119.542 120.500 0.012 0.000 2.687 449 R HA 0.120 4.473 4.340 0.021 0.000 0.265 449 R C -0.282 176.050 176.300 0.054 0.000 1.048 449 R CA -0.601 55.517 56.100 0.030 0.000 0.884 449 R CB 1.415 31.735 30.300 0.033 0.000 1.258 449 R HN -0.008 nan 8.270 nan 0.000 0.469 450 D N 0.925 121.366 120.400 0.067 0.000 2.117 450 D HA -0.055 4.597 4.640 0.021 0.000 0.198 450 D C -0.223 176.214 176.300 0.227 0.000 0.982 450 D CA 1.536 55.596 54.000 0.101 0.000 0.828 450 D CB 0.475 41.323 40.800 0.080 0.000 0.967 450 D HN 0.319 nan 8.370 nan 0.000 0.464 451 E N -0.088 120.225 120.200 0.188 0.000 2.299 451 E HA 0.308 4.670 4.350 0.021 0.000 0.265 451 E C -0.345 176.334 176.600 0.131 0.000 0.911 451 E CA -0.978 55.531 56.400 0.182 0.000 0.789 451 E CB 2.351 32.105 29.700 0.090 0.000 1.246 451 E HN -0.254 nan 8.360 nan 0.000 0.427 452 V N 3.418 123.341 119.914 0.014 0.000 2.617 452 V HA 0.018 4.150 4.120 0.021 0.000 0.304 452 V C -1.908 174.231 176.094 0.074 0.000 1.040 452 V CA -0.718 61.596 62.300 0.022 0.000 1.149 452 V CB -0.176 31.616 31.823 -0.051 0.000 0.914 452 V HN 0.503 nan 8.190 nan 0.000 0.487 453 P HA 0.075 nan 4.420 nan 0.000 0.269 453 P C -0.625 176.774 177.300 0.165 0.000 1.217 453 P CA -0.200 62.926 63.100 0.045 0.000 0.783 453 P CB 0.341 31.972 31.700 -0.116 0.000 0.898 454 D N 2.123 122.585 120.400 0.103 0.000 2.345 454 D HA 0.171 4.824 4.640 0.021 0.000 0.247 454 D C -2.157 174.228 176.300 0.141 0.000 1.108 454 D CA -1.180 52.898 54.000 0.131 0.000 0.894 454 D CB -0.401 40.443 40.800 0.073 0.000 1.203 454 D HN 0.170 nan 8.370 nan 0.000 0.430 455 P HA 0.044 nan 4.420 nan 0.000 0.269 455 P C -0.390 176.735 177.300 -0.292 0.000 1.209 455 P CA -0.114 62.971 63.100 -0.025 0.000 0.776 455 P CB 0.548 32.083 31.700 -0.275 0.000 0.876 456 D N 1.598 121.810 120.400 -0.312 0.000 2.441 456 D HA 0.143 4.795 4.640 0.021 0.000 0.231 456 D C -0.466 175.674 176.300 -0.266 0.000 1.073 456 D CA -0.468 53.403 54.000 -0.216 0.000 0.850 456 D CB 0.185 40.925 40.800 -0.100 0.000 1.062 456 D HN 0.248 nan 8.370 nan 0.000 0.524 457 Y N 1.952 122.223 120.300 -0.049 0.000 2.462 457 Y HA 0.075 4.638 4.550 0.021 0.000 0.293 457 Y C 1.682 177.516 175.900 -0.110 0.000 1.195 457 Y CA -0.019 58.033 58.100 -0.080 0.000 1.276 457 Y CB 0.133 38.524 38.460 -0.116 0.000 1.082 457 Y HN 0.562 nan 8.280 nan 0.000 0.514 458 H N -0.490 118.609 119.070 0.049 0.000 2.539 458 H HA 0.101 4.669 4.556 0.021 0.000 0.267 458 H C 0.720 176.043 175.328 -0.008 0.000 0.982 458 H CA 0.819 56.873 56.048 0.010 0.000 1.146 458 H CB 0.188 29.938 29.762 -0.021 0.000 1.382 458 H HN 0.257 nan 8.280 nan 0.000 0.577 459 T N -3.941 110.669 114.554 0.092 0.000 2.940 459 T HA 0.269 4.631 4.350 0.021 0.000 0.288 459 T C 1.442 176.155 174.700 0.021 0.000 1.033 459 T CA -0.803 61.315 62.100 0.029 0.000 1.033 459 T CB 2.363 71.218 68.868 -0.021 0.000 1.079 459 T HN -0.004 nan 8.240 nan 0.000 0.496 460 M N 0.950 120.550 119.600 0.000 0.000 2.081 460 M HA 0.109 4.602 4.480 0.021 0.000 0.261 460 M C 0.164 176.467 176.300 0.004 0.000 1.075 460 M CA 1.302 56.606 55.300 0.008 0.000 1.133 460 M CB 0.155 32.765 32.600 0.016 0.000 1.330 460 M HN 0.525 nan 8.290 nan 0.000 0.414 461 V N 2.361 122.258 119.914 -0.029 0.000 2.439 461 V HA 0.121 4.254 4.120 0.021 0.000 0.271 461 V C -0.148 175.938 176.094 -0.013 0.000 1.040 461 V CA -0.536 61.752 62.300 -0.021 0.000 1.002 461 V CB 0.512 32.304 31.823 -0.052 0.000 1.000 461 V HN 0.048 nan 8.190 nan 0.000 0.477 462 V N 4.997 124.924 119.914 0.022 0.000 2.509 462 V HA 0.845 4.978 4.120 0.021 0.000 0.284 462 V C 0.778 176.908 176.094 0.060 0.000 1.047 462 V CA 0.337 62.644 62.300 0.010 0.000 0.952 462 V CB 1.257 33.092 31.823 0.020 0.000 0.988 462 V HN 1.030 nan 8.190 nan 0.000 0.469 463 G N 4.992 113.786 108.800 -0.009 0.000 2.866 463 G HA2 0.733 4.706 3.960 0.021 0.000 0.289 463 G HA3 0.733 4.706 3.960 0.021 0.000 0.289 463 G C -3.237 171.509 174.900 -0.256 0.000 1.396 463 G CA -1.277 43.773 45.100 -0.083 0.000 0.848 463 G HN 0.504 nan 8.290 nan 0.000 0.515 464 P HA 0.250 nan 4.420 nan 0.000 0.277 464 P C 0.042 177.117 177.300 -0.376 0.000 1.240 464 P CA -0.012 62.630 63.100 -0.763 0.000 0.798 464 P CB 0.734 31.664 31.700 -1.283 0.000 0.979 465 T N 2.897 117.311 114.554 -0.233 0.000 2.871 465 T HA -0.050 4.313 4.350 0.021 0.000 0.296 465 T C 1.547 176.156 174.700 -0.152 0.000 0.998 465 T CA 0.064 62.077 62.100 -0.145 0.000 1.162 465 T CB -0.099 68.720 68.868 -0.082 0.000 0.947 465 T HN 0.344 nan 8.240 nan 0.000 0.536 466 L N 4.516 125.667 121.223 -0.120 0.000 2.013 466 L HA -0.158 4.195 4.340 0.021 0.000 0.212 466 L C 2.189 179.006 176.870 -0.088 0.000 1.073 466 L CA 1.952 56.728 54.840 -0.107 0.000 0.753 466 L CB -0.626 41.390 42.059 -0.072 0.000 0.890 466 L HN 0.802 nan 8.230 nan 0.000 0.432 467 N N -0.662 117.998 118.700 -0.066 0.000 2.521 467 N HA -0.137 4.615 4.740 0.021 0.000 0.188 467 N C 1.130 176.608 175.510 -0.053 0.000 1.146 467 N CA 0.757 53.777 53.050 -0.050 0.000 0.893 467 N CB -0.281 38.186 38.487 -0.034 0.000 0.975 467 N HN 0.683 nan 8.380 nan 0.000 0.451 468 Q N -0.785 118.971 119.800 -0.073 0.000 2.247 468 Q HA 0.229 4.581 4.340 0.021 0.000 0.204 468 Q C 0.223 176.171 176.000 -0.087 0.000 0.872 468 Q CA -0.110 55.654 55.803 -0.066 0.000 0.951 468 Q CB 0.403 29.104 28.738 -0.061 0.000 1.099 468 Q HN 0.363 nan 8.270 nan 0.000 0.501 469 C N 1.032 120.268 119.300 -0.106 0.000 2.688 469 C HA 0.265 4.737 4.460 0.021 0.000 0.297 469 C C 0.383 175.322 174.990 -0.085 0.000 1.308 469 C CA -0.681 58.261 59.018 -0.126 0.000 1.726 469 C CB -1.160 26.478 27.740 -0.171 0.000 1.982 469 C HN 0.365 nan 8.230 nan 0.000 0.604 470 L N 1.568 122.756 121.223 -0.058 0.000 2.410 470 L HA 0.423 4.776 4.340 0.021 0.000 0.273 470 L C -0.243 176.607 176.870 -0.034 0.000 1.152 470 L CA 0.963 55.779 54.840 -0.040 0.000 0.855 470 L CB 0.627 42.667 42.059 -0.031 0.000 1.129 470 L HN 0.019 nan 8.230 nan 0.000 0.463 471 V N 4.699 124.595 119.914 -0.029 0.000 2.808 471 V HA 0.387 4.520 4.120 0.021 0.000 0.308 471 V C -0.563 175.519 176.094 -0.020 0.000 1.099 471 V CA -1.074 61.222 62.300 -0.007 0.000 0.920 471 V CB 2.163 33.986 31.823 -0.001 0.000 1.014 471 V HN 0.715 nan 8.190 nan 0.000 0.425 472 K N 4.454 124.839 120.400 -0.025 0.000 2.253 472 K HA 0.510 4.843 4.320 0.021 0.000 0.277 472 K C -0.864 175.669 176.600 -0.112 0.000 1.053 472 K CA -0.492 55.724 56.287 -0.119 0.000 0.892 472 K CB 0.784 33.209 32.500 -0.125 0.000 1.102 472 K HN 0.674 nan 8.250 nan 0.000 0.469 473 Y N 0.704 120.859 120.300 -0.242 0.000 2.335 473 Y HA 0.544 5.106 4.550 0.021 0.000 0.323 473 Y C -0.764 174.988 175.900 -0.247 0.000 1.224 473 Y CA -0.782 57.066 58.100 -0.419 0.000 1.241 473 Y CB 1.457 39.451 38.460 -0.776 0.000 1.235 473 Y HN 0.352 nan 8.280 nan 0.000 0.492 474 T N 4.730 119.267 114.554 -0.027 0.000 2.840 474 T HA 0.332 4.695 4.350 0.021 0.000 0.287 474 T C -0.604 174.200 174.700 0.174 0.000 0.991 474 T CA -0.829 61.296 62.100 0.041 0.000 0.964 474 T CB 0.754 69.591 68.868 -0.052 0.000 0.954 474 T HN 0.778 nan 8.240 nan 0.000 0.438 475 R N 2.666 123.292 120.500 0.210 0.000 2.570 475 R HA 0.162 4.514 4.340 0.021 0.000 0.277 475 R C -0.192 176.008 176.300 -0.167 0.000 1.039 475 R CA -0.030 55.983 56.100 -0.146 0.000 1.065 475 R CB 0.402 30.678 30.300 -0.041 0.000 0.964 475 R HN 0.470 nan 8.270 nan 0.000 0.428 476 K N 3.067 123.307 120.400 -0.266 0.000 2.276 476 K HA 0.079 4.412 4.320 0.021 0.000 0.283 476 K C 0.971 177.502 176.600 -0.115 0.000 1.044 476 K CA 0.200 56.402 56.287 -0.141 0.000 0.944 476 K CB 1.434 33.867 32.500 -0.111 0.000 1.012 476 K HN 0.692 nan 8.250 nan 0.000 0.472 477 K N 3.440 123.797 120.400 -0.071 0.000 2.116 477 K HA -0.018 4.315 4.320 0.021 0.000 0.203 477 K C 0.559 177.130 176.600 -0.048 0.000 1.052 477 K CA 1.277 57.532 56.287 -0.054 0.000 0.952 477 K CB -0.076 32.402 32.500 -0.038 0.000 0.729 477 K HN 0.510 nan 8.250 nan 0.000 0.446 478 K N 0.451 120.825 120.400 -0.044 0.000 2.471 478 K HA 0.458 4.790 4.320 0.021 0.000 0.252 478 K C -1.433 175.150 176.600 -0.029 0.000 0.938 478 K CA -0.938 55.328 56.287 -0.034 0.000 0.796 478 K CB 1.845 34.327 32.500 -0.030 0.000 1.161 478 K HN 0.034 nan 8.250 nan 0.000 0.425 479 L N 3.960 125.173 121.223 -0.017 0.000 2.436 479 L HA 0.285 4.638 4.340 0.021 0.000 0.265 479 L C -1.661 175.207 176.870 -0.002 0.000 1.168 479 L CA -1.299 53.545 54.840 0.006 0.000 0.815 479 L CB -0.522 41.558 42.059 0.034 0.000 1.109 479 L HN 0.501 nan 8.230 nan 0.000 0.462 480 P HA 0.185 nan 4.420 nan 0.000 0.272 480 P C -0.542 176.759 177.300 0.001 0.000 1.230 480 P CA -0.476 62.623 63.100 -0.001 0.000 0.788 480 P CB 0.640 32.339 31.700 -0.002 0.000 0.949 481 S N -0.032 115.659 115.700 -0.015 0.000 2.593 481 S HA 0.102 4.584 4.470 0.021 0.000 0.269 481 S C 0.393 175.025 174.600 0.053 0.000 1.334 481 S CA -0.291 57.885 58.200 -0.039 0.000 1.015 481 S CB -0.238 62.942 63.200 -0.034 0.000 0.912 481 S HN 0.414 nan 8.310 nan 0.000 0.541 482 H N 0.256 119.330 119.070 0.007 0.000 2.745 482 H HA 0.328 4.899 4.556 0.025 0.000 0.373 482 H C 0.938 176.264 175.328 -0.004 0.000 1.226 482 H CA 0.169 56.218 56.048 0.003 0.000 1.435 482 H CB 0.255 30.026 29.762 0.014 0.000 1.461 482 H HN 0.801 nan 8.280 nan 0.000 0.616 483 H N -1.196 117.949 119.070 0.125 0.000 2.488 483 H HA 0.644 5.212 4.556 0.021 0.000 0.322 483 H C 0.145 175.498 175.328 0.042 0.000 1.078 483 H CA 0.063 56.142 56.048 0.052 0.000 1.260 483 H CB 0.126 29.896 29.762 0.013 0.000 1.425 483 H HN 1.032 nan 8.280 nan 0.000 0.471 484 H N -2.609 116.483 119.070 0.036 0.000 2.906 484 H HA 0.522 5.091 4.556 0.021 0.000 0.230 484 H C 0.411 175.755 175.328 0.026 0.000 1.346 484 H CA 0.249 56.312 56.048 0.026 0.000 1.237 484 H CB -1.163 28.616 29.762 0.028 0.000 1.787 484 H HN 2.113 nan 8.280 nan 0.000 0.400 485 H N 0.000 119.082 119.070 0.020 0.000 2.539 485 H HA 0.000 4.569 4.556 0.021 0.000 0.296 485 H CA 0.000 56.058 56.048 0.016 0.000 1.023 485 H CB 0.000 29.770 29.762 0.014 0.000 1.292 485 H HN 0.000 nan 8.280 nan 0.000 0.496