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 3g4d_1_A DATA FIRST_RESID 25 DATA SEQUENCE ADFQPSIWGD LFLNCPDXXX DAETEKRHQQ LKEEVRKMIV APMANSTQKL DATA SEQUENCE AFIDSVQRLG VSYHFTKEIE DELENIYHNN NDAENDLYTT SIRFRLLREH DATA SEQUENCE GYNVSCDVFN KFKDEQGNFK SSVTSDVRGL LELYQASYLR VHGEDILDEA DATA SEQUENCE ISFTTHHLSL AVASLDHPLS EEVSHALKQS IRRGLPRVEA RHYLSVYQDI DATA SEQUENCE ESHNKALLEF AKIDFNMLQF LHRKELSEIC RWWKDLDFQR KLPYARDRVV DATA SEQUENCE EGYFWISGVY FEPQYSLGRK MLTKVIAMAS IVDDTYDSYA TYEELIPYTN DATA SEQUENCE AIERWDIKCI DEIPEYMKPS YKALLDVYEE MVQLVAEHGR QYRVEYAKNA DATA SEQUENCE MIRLAQSYLV EAKWTLQNYK PSFEEFKANA LPTcGYAMLA ITSFVGMGDI DATA SEQUENCE VTPETFKWAA SDPKIIQAST IIcRFMDDVA EHKFXXXXXX DCSAIECYME DATA SEQUENCE EYGVTAQEAY DVFNKHVESA WKDLNQEFLK PTEMPTEVLN RSLNLARVMD DATA SEQUENCE VLYREXXXXX YVGKAAKGGI TSLLIEPIAL 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.535 177.584 -0.083 0.000 1.274 25 A CA 0.000 52.084 52.037 0.079 0.000 0.836 25 A CB 0.000 19.091 19.000 0.151 0.000 0.831 26 D N -0.191 120.109 120.400 -0.167 0.000 3.785 26 D HA 0.276 4.909 4.640 -0.012 0.000 0.241 26 D C -0.186 175.919 176.300 -0.324 0.000 1.488 26 D CA -0.420 53.356 54.000 -0.373 0.000 0.912 26 D CB -1.829 38.866 40.800 -0.175 0.000 1.418 26 D HN 0.312 nan 8.370 nan 0.000 0.749 27 F N -0.171 119.802 119.950 0.039 0.000 2.628 27 F HA 0.426 4.946 4.527 -0.012 0.000 0.346 27 F C 1.442 177.270 175.800 0.048 0.000 1.188 27 F CA -0.615 57.400 58.000 0.025 0.000 1.376 27 F CB -0.106 38.895 39.000 0.001 0.000 1.104 27 F HN 0.179 nan 8.300 nan 0.000 0.616 28 Q N -0.813 119.191 119.800 0.340 0.000 1.045 28 Q HA -0.192 4.141 4.340 -0.012 0.000 0.370 28 Q C -2.620 173.490 176.000 0.183 0.000 1.031 28 Q CA 1.546 57.518 55.803 0.282 0.000 0.522 28 Q CB -2.346 26.590 28.738 0.330 0.000 5.031 28 Q HN 0.740 nan 8.270 nan 0.000 0.479 29 P HA 0.387 nan 4.420 nan 0.000 0.292 29 P C -1.376 175.991 177.300 0.112 0.000 1.308 29 P CA -0.719 62.480 63.100 0.165 0.000 0.933 29 P CB 1.929 33.714 31.700 0.141 0.000 1.217 30 S N 0.559 116.343 115.700 0.139 0.000 2.552 30 S HA 0.031 4.494 4.470 -0.012 0.000 0.289 30 S C 1.585 176.196 174.600 0.018 0.000 1.304 30 S CA -0.448 57.824 58.200 0.119 0.000 1.063 30 S CB -0.595 62.733 63.200 0.214 0.000 0.848 30 S HN 0.468 nan 8.310 nan 0.000 0.499 31 I N 2.071 122.552 120.570 -0.148 0.000 2.756 31 I HA 0.028 4.191 4.170 -0.012 0.000 0.262 31 I C 1.095 176.958 176.117 -0.424 0.000 1.225 31 I CA 0.804 61.889 61.300 -0.358 0.000 1.472 31 I CB -0.283 37.366 38.000 -0.584 0.000 1.094 31 I HN 0.657 nan 8.210 nan 0.000 0.454 32 W N 2.321 123.646 121.300 0.042 0.000 3.139 32 W HA 0.443 5.096 4.660 -0.012 0.000 0.260 32 W C 1.969 178.482 176.519 -0.010 0.000 1.312 32 W CA 0.758 58.125 57.345 0.037 0.000 1.606 32 W CB -0.397 29.180 29.460 0.194 0.000 1.118 32 W HN 0.420 nan 8.180 nan 0.000 0.675 33 G N 1.673 110.569 108.800 0.160 0.000 2.611 33 G HA2 -0.396 3.557 3.960 -0.012 0.000 0.301 33 G HA3 -0.396 3.557 3.960 -0.012 0.000 0.301 33 G C 0.326 175.304 174.900 0.129 0.000 1.233 33 G CA 1.059 46.223 45.100 0.107 0.000 0.993 33 G HN 0.188 nan 8.290 nan 0.000 0.553 34 D N 0.910 121.353 120.400 0.072 0.000 2.424 34 D HA 0.235 4.868 4.640 -0.012 0.000 0.220 34 D C 2.180 178.480 176.300 0.001 0.000 1.150 34 D CA -0.303 53.733 54.000 0.061 0.000 0.831 34 D CB 0.300 41.126 40.800 0.043 0.000 0.981 34 D HN 0.296 nan 8.370 nan 0.000 0.500 35 L N -0.322 120.855 121.223 -0.077 0.000 2.129 35 L HA -0.187 4.146 4.340 -0.012 0.000 0.212 35 L C 0.684 177.310 176.870 -0.406 0.000 1.087 35 L CA 1.655 56.312 54.840 -0.305 0.000 0.757 35 L CB -0.200 41.565 42.059 -0.490 0.000 0.896 35 L HN 0.025 nan 8.230 nan 0.000 0.434 36 F N -1.908 118.055 119.950 0.023 0.000 2.678 36 F HA 0.093 4.613 4.527 -0.011 0.000 0.305 36 F C 1.968 177.752 175.800 -0.028 0.000 1.090 36 F CA -0.263 57.715 58.000 -0.036 0.000 1.272 36 F CB -0.186 38.750 39.000 -0.106 0.000 1.060 36 F HN -0.100 nan 8.300 nan 0.000 0.576 37 L N -0.055 121.249 121.223 0.135 0.000 2.017 37 L HA -0.143 4.190 4.340 -0.012 0.000 0.208 37 L C 0.526 177.436 176.870 0.066 0.000 1.073 37 L CA 1.346 56.245 54.840 0.098 0.000 0.745 37 L CB -0.282 41.824 42.059 0.078 0.000 0.894 37 L HN 0.065 nan 8.230 nan 0.000 0.432 38 N N -0.639 118.092 118.700 0.052 0.000 2.513 38 N HA 0.084 4.817 4.740 -0.012 0.000 0.274 38 N C -0.391 175.143 175.510 0.041 0.000 1.189 38 N CA -0.340 52.734 53.050 0.040 0.000 0.975 38 N CB 0.589 39.096 38.487 0.033 0.000 1.157 38 N HN 0.129 nan 8.380 nan 0.000 0.465 39 C N 2.509 121.828 119.300 0.032 0.000 2.596 39 C HA 0.107 4.560 4.460 -0.012 0.000 0.414 39 C C -1.523 173.506 174.990 0.065 0.000 1.396 39 C CA -0.865 58.169 59.018 0.028 0.000 1.698 39 C CB -1.001 26.755 27.740 0.027 0.000 2.572 39 C HN 0.569 nan 8.230 nan 0.000 0.604 40 P HA 0.359 nan 4.420 nan 0.000 0.268 40 P C -0.301 177.140 177.300 0.235 0.000 1.208 40 P CA 0.815 64.019 63.100 0.173 0.000 0.777 40 P CB 0.385 32.221 31.700 0.227 0.000 0.875 46 A N 3.203 126.013 122.820 -0.017 0.000 2.067 46 A HA -0.040 4.273 4.320 -0.012 0.000 0.217 46 A C 1.698 179.289 177.584 0.012 0.000 1.156 46 A CA 1.581 53.616 52.037 -0.004 0.000 0.683 46 A CB -0.093 18.907 19.000 -0.000 0.000 0.808 46 A HN 0.536 nan 8.150 nan 0.000 0.455 47 E N -0.080 120.127 120.200 0.013 0.000 2.031 47 E HA -0.171 4.172 4.350 -0.012 0.000 0.193 47 E C 2.079 178.703 176.600 0.039 0.000 0.994 47 E CA 2.071 58.486 56.400 0.024 0.000 0.800 47 E CB -0.574 29.138 29.700 0.020 0.000 0.752 47 E HN 0.472 nan 8.360 nan 0.000 0.447 48 T N -0.798 113.777 114.554 0.035 0.000 2.962 48 T HA -0.117 4.226 4.350 -0.012 0.000 0.270 48 T C 1.500 176.249 174.700 0.082 0.000 1.088 48 T CA 1.433 63.567 62.100 0.056 0.000 1.127 48 T CB -0.279 68.613 68.868 0.040 0.000 0.883 48 T HN 0.227 nan 8.240 nan 0.000 0.493 49 E N 0.542 120.772 120.200 0.051 0.000 2.107 49 E HA -0.077 4.266 4.350 -0.012 0.000 0.191 49 E C 2.368 179.039 176.600 0.119 0.000 0.982 49 E CA 0.946 57.384 56.400 0.063 0.000 0.809 49 E CB -0.002 29.707 29.700 0.016 0.000 0.756 49 E HN 0.604 nan 8.360 nan 0.000 0.459 50 K N 0.660 121.112 120.400 0.087 0.000 2.057 50 K HA -0.143 4.170 4.320 -0.012 0.000 0.206 50 K C 2.220 178.881 176.600 0.103 0.000 1.050 50 K CA 0.904 57.242 56.287 0.084 0.000 0.935 50 K CB -0.115 32.418 32.500 0.054 0.000 0.715 50 K HN -0.130 nan 8.250 nan 0.000 0.439 51 R N 1.100 121.665 120.500 0.109 0.000 2.094 51 R HA -0.206 4.127 4.340 -0.012 0.000 0.239 51 R C 2.356 178.759 176.300 0.172 0.000 1.137 51 R CA 1.885 58.057 56.100 0.119 0.000 0.943 51 R CB -0.783 29.587 30.300 0.117 0.000 0.850 51 R HN 0.388 nan 8.270 nan 0.000 0.433 52 H N 0.225 119.376 119.070 0.134 0.000 2.290 52 H HA -0.178 4.371 4.556 -0.012 0.000 0.298 52 H C 1.831 177.288 175.328 0.215 0.000 1.087 52 H CA 2.306 58.489 56.048 0.227 0.000 1.291 52 H CB -0.149 29.701 29.762 0.146 0.000 1.369 52 H HN 0.491 nan 8.280 nan 0.000 0.492 53 Q N 0.191 120.138 119.800 0.246 0.000 2.135 53 Q HA -0.213 4.120 4.340 -0.012 0.000 0.204 53 Q C 2.520 178.524 176.000 0.005 0.000 0.981 53 Q CA 1.995 57.873 55.803 0.125 0.000 0.856 53 Q CB -0.023 28.792 28.738 0.128 0.000 0.902 53 Q HN 0.632 nan 8.270 nan 0.000 0.425 54 Q N -0.154 119.657 119.800 0.017 0.000 2.096 54 Q HA -0.085 4.248 4.340 -0.012 0.000 0.197 54 Q C 2.163 178.116 176.000 -0.079 0.000 0.964 54 Q CA 0.718 56.510 55.803 -0.019 0.000 0.838 54 Q CB 0.009 28.752 28.738 0.009 0.000 0.906 54 Q HN 0.466 nan 8.270 nan 0.000 0.444 55 L N 0.999 122.177 121.223 -0.075 0.000 2.079 55 L HA -0.223 4.110 4.340 -0.012 0.000 0.210 55 L C 2.645 179.204 176.870 -0.518 0.000 1.081 55 L CA 1.683 56.426 54.840 -0.161 0.000 0.752 55 L CB -0.441 41.647 42.059 0.049 0.000 0.896 55 L HN 0.276 nan 8.230 nan 0.000 0.433 56 K N -0.014 119.965 120.400 -0.702 0.000 2.063 56 K HA -0.225 4.088 4.320 -0.012 0.000 0.208 56 K C 1.974 178.379 176.600 -0.325 0.000 1.048 56 K CA 1.507 57.259 56.287 -0.893 0.000 0.928 56 K CB 0.049 32.195 32.500 -0.590 0.000 0.713 56 K HN 0.142 nan 8.250 nan 0.000 0.442 57 E N 0.996 121.077 120.200 -0.198 0.000 2.106 57 E HA -0.157 4.186 4.350 -0.012 0.000 0.192 57 E C 1.927 178.455 176.600 -0.120 0.000 0.984 57 E CA 1.232 57.574 56.400 -0.096 0.000 0.806 57 E CB -0.072 29.591 29.700 -0.060 0.000 0.750 57 E HN 0.499 nan 8.360 nan 0.000 0.458 58 E N 0.305 120.415 120.200 -0.151 0.000 2.051 58 E HA -0.121 4.222 4.350 -0.012 0.000 0.192 58 E C 2.200 178.701 176.600 -0.165 0.000 0.991 58 E CA 1.141 57.463 56.400 -0.129 0.000 0.799 58 E CB 0.018 29.657 29.700 -0.101 0.000 0.748 58 E HN 0.014 nan 8.360 nan 0.000 0.449 59 V N 1.293 121.047 119.914 -0.267 0.000 2.343 59 V HA -0.274 3.839 4.120 -0.012 0.000 0.247 59 V C 2.449 178.261 176.094 -0.469 0.000 1.051 59 V CA 1.912 64.008 62.300 -0.339 0.000 1.036 59 V CB -0.535 30.965 31.823 -0.538 0.000 0.654 59 V HN 0.232 nan 8.190 nan 0.000 0.451 60 R N 0.427 120.646 120.500 -0.467 0.000 2.094 60 R HA -0.238 4.096 4.340 -0.012 0.000 0.239 60 R C 2.409 178.622 176.300 -0.145 0.000 1.137 60 R CA 2.110 58.041 56.100 -0.282 0.000 0.943 60 R CB -0.249 30.081 30.300 0.049 0.000 0.850 60 R HN 0.464 nan 8.270 nan 0.000 0.433 61 K N -0.119 120.217 120.400 -0.108 0.000 2.097 61 K HA -0.131 4.182 4.320 -0.012 0.000 0.206 61 K C 2.187 178.734 176.600 -0.089 0.000 1.049 61 K CA 1.875 58.116 56.287 -0.076 0.000 0.933 61 K CB -0.112 32.347 32.500 -0.068 0.000 0.717 61 K HN 0.301 nan 8.250 nan 0.000 0.442 62 M N 0.334 119.866 119.600 -0.112 0.000 2.296 62 M HA -0.125 4.348 4.480 -0.012 0.000 0.265 62 M C 2.028 178.267 176.300 -0.100 0.000 1.064 62 M CA 1.348 56.553 55.300 -0.160 0.000 1.109 62 M CB -0.247 32.216 32.600 -0.229 0.000 1.396 62 M HN 0.141 nan 8.290 nan 0.000 0.430 63 I N -0.741 119.838 120.570 0.015 0.000 2.286 63 I HA -0.208 3.955 4.170 -0.012 0.000 0.245 63 I C 2.173 178.304 176.117 0.023 0.000 1.104 63 I CA 0.915 62.267 61.300 0.086 0.000 1.397 63 I CB -0.211 37.793 38.000 0.006 0.000 1.072 63 I HN 0.037 nan 8.210 nan 0.000 0.417 64 V N 0.949 120.857 119.914 -0.009 0.000 2.591 64 V HA 0.019 4.132 4.120 -0.012 0.000 0.249 64 V C 1.325 177.407 176.094 -0.020 0.000 1.053 64 V CA 0.765 63.063 62.300 -0.005 0.000 1.068 64 V CB -0.873 30.948 31.823 -0.003 0.000 0.689 64 V HN 0.356 nan 8.190 nan 0.000 0.462 65 A N 1.062 123.854 122.820 -0.046 0.000 2.371 65 A HA 0.520 4.833 4.320 -0.012 0.000 0.257 65 A C -2.271 175.274 177.584 -0.066 0.000 1.089 65 A CA -1.099 50.903 52.037 -0.057 0.000 0.794 65 A CB -0.277 18.676 19.000 -0.077 0.000 1.029 65 A HN 0.250 nan 8.150 nan 0.000 0.488 66 P HA 0.279 nan 4.420 nan 0.000 0.269 66 P C -0.258 176.997 177.300 -0.076 0.000 1.215 66 P CA 0.277 63.347 63.100 -0.050 0.000 0.780 66 P CB 0.468 32.145 31.700 -0.038 0.000 0.898 67 M N 0.566 120.128 119.600 -0.065 0.000 2.821 67 M HA 0.494 4.967 4.480 -0.012 0.000 0.294 67 M C 1.469 177.744 176.300 -0.042 0.000 1.195 67 M CA -0.867 54.388 55.300 -0.076 0.000 0.784 67 M CB 1.123 33.666 32.600 -0.095 0.000 1.755 67 M HN 0.255 nan 8.290 nan 0.000 0.477 68 A N 0.559 123.356 122.820 -0.037 0.000 1.940 68 A HA -0.084 4.229 4.320 -0.012 0.000 0.219 68 A C 0.523 178.101 177.584 -0.009 0.000 1.176 68 A CA 1.915 53.938 52.037 -0.024 0.000 0.631 68 A CB -0.837 18.150 19.000 -0.023 0.000 0.814 68 A HN 0.909 nan 8.150 nan 0.000 0.446 69 N N -4.332 114.369 118.700 0.003 0.000 3.277 69 N HA 0.215 4.948 4.740 -0.012 0.000 0.278 69 N C 0.175 175.703 175.510 0.030 0.000 1.544 69 N CA -0.067 52.992 53.050 0.015 0.000 0.869 69 N CB 0.681 39.180 38.487 0.021 0.000 1.584 69 N HN -0.155 nan 8.380 nan 0.000 0.564 70 S N -0.195 115.527 115.700 0.036 0.000 2.402 70 S HA -0.096 4.367 4.470 -0.012 0.000 0.229 70 S C 1.554 176.200 174.600 0.076 0.000 1.021 70 S CA 1.712 59.940 58.200 0.046 0.000 0.974 70 S CB -0.434 62.788 63.200 0.037 0.000 0.800 70 S HN 0.604 nan 8.310 nan 0.000 0.484 71 T N 2.211 116.823 114.554 0.096 0.000 2.788 71 T HA -0.112 4.231 4.350 -0.012 0.000 0.268 71 T C 1.870 176.671 174.700 0.168 0.000 1.044 71 T CA 1.135 63.329 62.100 0.156 0.000 1.139 71 T CB -0.200 68.770 68.868 0.170 0.000 0.867 71 T HN 0.450 nan 8.240 nan 0.000 0.454 72 Q N 0.243 120.111 119.800 0.114 0.000 2.083 72 Q HA -0.049 4.284 4.340 -0.012 0.000 0.198 72 Q C 2.410 178.497 176.000 0.145 0.000 0.969 72 Q CA 1.021 56.893 55.803 0.115 0.000 0.838 72 Q CB -0.103 28.666 28.738 0.051 0.000 0.900 72 Q HN 0.189 nan 8.270 nan 0.000 0.436 73 K N 1.241 121.705 120.400 0.107 0.000 2.063 73 K HA -0.140 4.173 4.320 -0.012 0.000 0.208 73 K C 1.742 178.443 176.600 0.168 0.000 1.048 73 K CA 1.277 57.642 56.287 0.129 0.000 0.928 73 K CB -0.432 32.111 32.500 0.071 0.000 0.713 73 K HN 0.132 nan 8.250 nan 0.000 0.442 74 L N -0.062 121.240 121.223 0.131 0.000 2.017 74 L HA -0.149 4.184 4.340 -0.012 0.000 0.208 74 L C 2.463 179.419 176.870 0.143 0.000 1.073 74 L CA 1.482 56.389 54.840 0.111 0.000 0.745 74 L CB -0.677 41.438 42.059 0.093 0.000 0.894 74 L HN 0.279 nan 8.230 nan 0.000 0.432 75 A N -0.549 122.395 122.820 0.207 0.000 1.940 75 A HA -0.279 4.034 4.320 -0.012 0.000 0.219 75 A C 2.168 179.905 177.584 0.255 0.000 1.176 75 A CA 1.723 53.909 52.037 0.249 0.000 0.631 75 A CB -0.816 18.371 19.000 0.311 0.000 0.814 75 A HN 0.425 nan 8.150 nan 0.000 0.446 76 F N 0.395 120.410 119.950 0.107 0.000 2.163 76 F HA -0.046 4.474 4.527 -0.011 0.000 0.297 76 F C 1.936 177.772 175.800 0.060 0.000 1.094 76 F CA 1.233 59.289 58.000 0.093 0.000 1.290 76 F CB -0.244 38.790 39.000 0.056 0.000 1.017 76 F HN 0.167 nan 8.300 nan 0.000 0.483 77 I N 0.222 120.805 120.570 0.022 0.000 2.163 77 I HA -0.317 3.846 4.170 -0.012 0.000 0.243 77 I C 2.202 178.267 176.117 -0.088 0.000 1.085 77 I CA 1.878 63.131 61.300 -0.078 0.000 1.347 77 I CB -0.606 37.394 38.000 0.001 0.000 1.044 77 I HN 0.124 nan 8.210 nan 0.000 0.408 78 D N 0.600 120.984 120.400 -0.027 0.000 2.116 78 D HA -0.181 4.452 4.640 -0.012 0.000 0.193 78 D C 2.258 178.491 176.300 -0.111 0.000 0.998 78 D CA 1.669 55.644 54.000 -0.042 0.000 0.836 78 D CB 0.068 40.870 40.800 0.002 0.000 0.951 78 D HN 0.139 nan 8.370 nan 0.000 0.449 79 S N -1.055 114.591 115.700 -0.090 0.000 2.368 79 S HA -0.108 4.355 4.470 -0.012 0.000 0.224 79 S C 2.228 176.698 174.600 -0.216 0.000 1.029 79 S CA 0.869 59.005 58.200 -0.106 0.000 0.988 79 S CB -0.241 62.957 63.200 -0.003 0.000 0.838 79 S HN 0.166 nan 8.310 nan 0.000 0.462 80 V N 2.066 121.792 119.914 -0.315 0.000 2.332 80 V HA -0.249 3.864 4.120 -0.012 0.000 0.248 80 V C 2.471 178.552 176.094 -0.022 0.000 1.055 80 V CA 1.724 63.901 62.300 -0.205 0.000 1.038 80 V CB -0.753 30.901 31.823 -0.282 0.000 0.651 80 V HN 0.510 nan 8.190 nan 0.000 0.450 81 Q N -0.511 119.271 119.800 -0.030 0.000 2.079 81 Q HA -0.127 4.206 4.340 -0.012 0.000 0.200 81 Q C 2.486 178.473 176.000 -0.020 0.000 0.974 81 Q CA 1.189 57.011 55.803 0.032 0.000 0.840 81 Q CB -0.200 28.562 28.738 0.040 0.000 0.898 81 Q HN 0.554 nan 8.270 nan 0.000 0.430 82 R N 0.336 120.744 120.500 -0.152 0.000 2.189 82 R HA -0.001 4.332 4.340 -0.012 0.000 0.218 82 R C 1.935 178.191 176.300 -0.073 0.000 1.074 82 R CA 0.604 56.537 56.100 -0.279 0.000 0.991 82 R CB -0.014 29.778 30.300 -0.846 0.000 0.883 82 R HN 0.264 nan 8.270 nan 0.000 0.457 83 L N -0.504 120.732 121.223 0.023 0.000 2.554 83 L HA 0.119 4.452 4.340 -0.012 0.000 0.226 83 L C 1.105 178.044 176.870 0.115 0.000 1.137 83 L CA 0.499 55.397 54.840 0.096 0.000 0.863 83 L CB 0.131 42.195 42.059 0.008 0.000 0.985 83 L HN 0.392 nan 8.230 nan 0.000 0.451 84 G N 0.307 109.177 108.800 0.117 0.000 2.132 84 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.234 84 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.234 84 G C 0.592 175.698 174.900 0.342 0.000 0.989 84 G CA 0.314 45.507 45.100 0.154 0.000 0.676 84 G HN 0.307 nan 8.290 nan 0.000 0.522 85 V N -1.464 118.641 119.914 0.317 0.000 3.276 85 V HA 0.501 4.614 4.120 -0.012 0.000 0.319 85 V C 2.106 178.345 176.094 0.241 0.000 1.427 85 V CA 1.312 63.804 62.300 0.320 0.000 1.102 85 V CB 0.095 32.192 31.823 0.458 0.000 1.020 85 V HN 1.007 nan 8.190 nan 0.000 0.456 86 S N 1.273 117.153 115.700 0.300 0.000 2.442 86 S HA -0.253 4.210 4.470 -0.012 0.000 0.236 86 S C 1.870 176.565 174.600 0.158 0.000 1.007 86 S CA 1.449 59.827 58.200 0.297 0.000 0.965 86 S CB -1.113 62.239 63.200 0.253 0.000 0.773 86 S HN 0.983 nan 8.310 nan 0.000 0.504 87 Y N 0.774 121.109 120.300 0.059 0.000 2.483 87 Y HA 0.010 4.553 4.550 -0.011 0.000 0.291 87 Y C 2.133 177.875 175.900 -0.264 0.000 1.143 87 Y CA 1.212 59.250 58.100 -0.104 0.000 1.289 87 Y CB -1.072 37.279 38.460 -0.183 0.000 0.983 87 Y HN 0.336 nan 8.280 nan 0.000 0.556 88 H N -0.651 117.894 119.070 -0.875 0.000 2.529 88 H HA 0.079 4.628 4.556 -0.011 0.000 0.277 88 H C -0.145 174.644 175.328 -0.898 0.000 0.999 88 H CA 0.832 56.241 56.048 -1.065 0.000 1.256 88 H CB 0.025 28.795 29.762 -1.654 0.000 1.402 88 H HN 0.490 nan 8.280 nan 0.000 0.566 89 F N -0.417 119.571 119.950 0.064 0.000 2.790 89 F HA 0.224 4.744 4.527 -0.011 0.000 0.371 89 F C 1.515 177.354 175.800 0.065 0.000 1.293 89 F CA -0.395 57.638 58.000 0.056 0.000 1.205 89 F CB 0.121 39.146 39.000 0.041 0.000 1.047 89 F HN -0.191 nan 8.300 nan 0.000 0.510 90 T N -0.428 114.223 114.554 0.161 0.000 2.708 90 T HA -0.239 4.104 4.350 -0.012 0.000 0.266 90 T C 2.180 176.968 174.700 0.145 0.000 1.037 90 T CA 1.907 64.100 62.100 0.155 0.000 1.146 90 T CB 0.037 68.971 68.868 0.109 0.000 0.865 90 T HN 0.158 nan 8.240 nan 0.000 0.435 91 K N 1.286 121.759 120.400 0.120 0.000 2.097 91 K HA -0.070 4.243 4.320 -0.012 0.000 0.205 91 K C 2.038 178.702 176.600 0.107 0.000 1.050 91 K CA 1.362 57.710 56.287 0.103 0.000 0.938 91 K CB -0.181 32.368 32.500 0.081 0.000 0.718 91 K HN 0.242 nan 8.250 nan 0.000 0.442 92 E N 0.296 120.573 120.200 0.128 0.000 2.072 92 E HA -0.073 4.270 4.350 -0.012 0.000 0.191 92 E C 1.946 178.600 176.600 0.090 0.000 0.985 92 E CA 1.517 57.982 56.400 0.109 0.000 0.801 92 E CB -0.162 29.614 29.700 0.126 0.000 0.750 92 E HN 0.305 nan 8.360 nan 0.000 0.452 93 I N 0.644 121.279 120.570 0.109 0.000 2.226 93 I HA -0.264 3.899 4.170 -0.012 0.000 0.245 93 I C 2.356 178.481 176.117 0.013 0.000 1.100 93 I CA 1.113 62.446 61.300 0.056 0.000 1.374 93 I CB -0.065 37.981 38.000 0.077 0.000 1.057 93 I HN 0.078 nan 8.210 nan 0.000 0.413 94 E N 1.223 121.462 120.200 0.066 0.000 2.031 94 E HA -0.245 4.098 4.350 -0.012 0.000 0.193 94 E C 1.737 178.393 176.600 0.093 0.000 0.994 94 E CA 1.642 58.096 56.400 0.091 0.000 0.800 94 E CB -0.181 29.601 29.700 0.137 0.000 0.752 94 E HN 0.322 nan 8.360 nan 0.000 0.447 95 D N -0.022 120.429 120.400 0.085 0.000 2.133 95 D HA -0.183 4.450 4.640 -0.012 0.000 0.195 95 D C 1.840 178.174 176.300 0.055 0.000 0.997 95 D CA 1.330 55.376 54.000 0.078 0.000 0.840 95 D CB -0.175 40.664 40.800 0.067 0.000 0.947 95 D HN 0.201 nan 8.370 nan 0.000 0.452 96 E N -0.036 120.184 120.200 0.034 0.000 2.107 96 E HA 0.009 4.352 4.350 -0.012 0.000 0.191 96 E C 2.232 178.819 176.600 -0.021 0.000 0.982 96 E CA 0.314 56.723 56.400 0.015 0.000 0.809 96 E CB -0.116 29.596 29.700 0.021 0.000 0.756 96 E HN 0.240 nan 8.360 nan 0.000 0.459 97 L N 0.393 121.585 121.223 -0.051 0.000 2.141 97 L HA -0.085 4.248 4.340 -0.012 0.000 0.209 97 L C 2.502 179.220 176.870 -0.253 0.000 1.094 97 L CA 1.069 55.825 54.840 -0.139 0.000 0.763 97 L CB -0.336 41.633 42.059 -0.150 0.000 0.908 97 L HN 0.233 nan 8.230 nan 0.000 0.437 98 E N 0.489 120.631 120.200 -0.095 0.000 2.072 98 E HA -0.204 4.139 4.350 -0.012 0.000 0.191 98 E C 1.816 178.427 176.600 0.019 0.000 0.985 98 E CA 1.005 57.370 56.400 -0.058 0.000 0.801 98 E CB 0.159 29.979 29.700 0.200 0.000 0.750 98 E HN 0.471 nan 8.360 nan 0.000 0.452 99 N N 0.905 119.631 118.700 0.045 0.000 2.069 99 N HA -0.171 4.562 4.740 -0.012 0.000 0.191 99 N C 1.948 177.464 175.510 0.010 0.000 1.031 99 N CA 1.104 54.188 53.050 0.057 0.000 0.852 99 N CB -0.360 38.149 38.487 0.037 0.000 1.018 99 N HN 0.273 nan 8.380 nan 0.000 0.423 100 I N -0.206 120.340 120.570 -0.040 0.000 2.614 100 I HA -0.246 3.917 4.170 -0.012 0.000 0.258 100 I C 2.026 178.095 176.117 -0.080 0.000 1.189 100 I CA 0.672 61.941 61.300 -0.051 0.000 1.462 100 I CB -0.161 37.808 38.000 -0.050 0.000 1.092 100 I HN 0.101 nan 8.210 nan 0.000 0.442 101 Y N 1.343 121.437 120.300 -0.344 0.000 2.176 101 Y HA -0.203 4.341 4.550 -0.011 0.000 0.291 101 Y C 2.420 178.133 175.900 -0.311 0.000 1.122 101 Y CA 1.675 59.502 58.100 -0.454 0.000 1.128 101 Y CB -0.548 37.380 38.460 -0.887 0.000 1.005 101 Y HN 0.180 nan 8.280 nan 0.000 0.509 102 H N -0.490 118.462 119.070 -0.196 0.000 2.529 102 H HA 0.103 4.652 4.556 -0.012 0.000 0.277 102 H C -0.378 174.856 175.328 -0.156 0.000 0.999 102 H CA 0.702 56.609 56.048 -0.235 0.000 1.256 102 H CB -0.021 29.693 29.762 -0.080 0.000 1.402 102 H HN 0.160 nan 8.280 nan 0.000 0.566 103 N N 1.348 120.037 118.700 -0.017 0.000 2.696 103 N HA 0.164 4.897 4.740 -0.012 0.000 0.246 103 N C -1.311 174.179 175.510 -0.033 0.000 1.057 103 N CA -0.326 52.716 53.050 -0.014 0.000 0.867 103 N CB 1.156 39.649 38.487 0.010 0.000 1.141 103 N HN 0.241 nan 8.380 nan 0.000 0.517 104 N N 0.991 119.663 118.700 -0.047 0.000 2.371 104 N HA 0.204 4.937 4.740 -0.012 0.000 0.280 104 N C -1.830 173.661 175.510 -0.032 0.000 1.084 104 N CA -0.471 52.557 53.050 -0.036 0.000 0.892 104 N CB 1.261 39.721 38.487 -0.045 0.000 1.653 104 N HN 0.094 nan 8.380 nan 0.000 0.480 105 N N 1.392 120.082 118.700 -0.017 0.000 2.609 105 N HA 0.147 4.880 4.740 -0.012 0.000 0.234 105 N C -0.119 175.382 175.510 -0.015 0.000 1.001 105 N CA -0.494 52.545 53.050 -0.017 0.000 0.926 105 N CB 0.623 39.103 38.487 -0.011 0.000 1.130 105 N HN 0.625 nan 8.380 nan 0.000 0.510 106 D N 1.410 121.795 120.400 -0.024 0.000 2.310 106 D HA -0.079 4.554 4.640 -0.012 0.000 0.212 106 D C 0.110 176.383 176.300 -0.044 0.000 0.965 106 D CA 0.489 54.472 54.000 -0.029 0.000 0.879 106 D CB 0.030 40.809 40.800 -0.036 0.000 0.921 106 D HN 0.275 nan 8.370 nan 0.000 0.510 107 A N 0.473 123.268 122.820 -0.041 0.000 2.937 107 A HA 0.524 4.837 4.320 -0.012 0.000 0.338 107 A C -0.280 177.286 177.584 -0.031 0.000 1.273 107 A CA -0.686 51.321 52.037 -0.050 0.000 0.937 107 A CB -0.280 18.689 19.000 -0.051 0.000 1.133 107 A HN 0.357 nan 8.150 nan 0.000 0.491 108 E N 0.413 120.601 120.200 -0.020 0.000 2.454 108 E HA 0.518 4.861 4.350 -0.012 0.000 0.279 108 E C -1.407 175.207 176.600 0.024 0.000 1.029 108 E CA -1.195 55.193 56.400 -0.020 0.000 0.831 108 E CB 0.918 30.581 29.700 -0.061 0.000 1.405 108 E HN 0.244 nan 8.360 nan 0.000 0.463 109 N N 0.345 119.080 118.700 0.058 0.000 2.471 109 N HA 0.262 4.995 4.740 -0.012 0.000 0.288 109 N C -0.945 174.684 175.510 0.198 0.000 1.220 109 N CA -0.610 52.507 53.050 0.111 0.000 0.893 109 N CB 0.911 39.463 38.487 0.109 0.000 1.256 109 N HN 0.487 nan 8.380 nan 0.000 0.534 110 D N 0.336 120.856 120.400 0.200 0.000 2.278 110 D HA -0.096 4.537 4.640 -0.012 0.000 0.234 110 D C 1.437 177.918 176.300 0.302 0.000 1.344 110 D CA -0.107 54.038 54.000 0.241 0.000 0.892 110 D CB 0.573 41.504 40.800 0.219 0.000 1.204 110 D HN 0.316 nan 8.370 nan 0.000 0.489 111 L N 0.500 121.808 121.223 0.142 0.000 2.072 111 L HA -0.095 4.238 4.340 -0.012 0.000 0.205 111 L C 1.844 178.690 176.870 -0.038 0.000 1.079 111 L CA 1.517 56.184 54.840 -0.288 0.000 0.752 111 L CB -0.768 41.041 42.059 -0.418 0.000 0.906 111 L HN 0.592 nan 8.230 nan 0.000 0.436 112 Y N 0.091 120.379 120.300 -0.020 0.000 2.070 112 Y HA -0.321 4.222 4.550 -0.011 0.000 0.280 112 Y C 2.410 178.344 175.900 0.056 0.000 1.148 112 Y CA 2.680 60.797 58.100 0.029 0.000 1.125 112 Y CB -0.651 37.834 38.460 0.042 0.000 0.975 112 Y HN 0.194 nan 8.280 nan 0.000 0.492 113 T N -0.421 114.336 114.554 0.337 0.000 2.720 113 T HA -0.193 4.150 4.350 -0.012 0.000 0.268 113 T C 1.706 176.460 174.700 0.090 0.000 1.037 113 T CA 2.050 64.283 62.100 0.221 0.000 1.144 113 T CB -0.639 68.361 68.868 0.219 0.000 0.864 113 T HN 0.458 nan 8.240 nan 0.000 0.444 114 T N 1.846 116.450 114.554 0.084 0.000 2.708 114 T HA -0.097 4.246 4.350 -0.012 0.000 0.266 114 T C 2.438 177.124 174.700 -0.024 0.000 1.037 114 T CA 1.506 63.608 62.100 0.005 0.000 1.146 114 T CB -0.388 68.488 68.868 0.013 0.000 0.865 114 T HN 0.329 nan 8.240 nan 0.000 0.435 115 S N 0.983 116.695 115.700 0.019 0.000 2.345 115 S HA 0.066 4.529 4.470 -0.012 0.000 0.220 115 S C 2.029 176.718 174.600 0.147 0.000 1.031 115 S CA 0.724 59.030 58.200 0.176 0.000 0.996 115 S CB -0.415 62.852 63.200 0.111 0.000 0.882 115 S HN 0.422 nan 8.310 nan 0.000 0.445 116 I N 1.322 121.868 120.570 -0.041 0.000 2.394 116 I HA -0.160 4.003 4.170 -0.012 0.000 0.251 116 I C 2.610 178.754 176.117 0.045 0.000 1.136 116 I CA 1.019 62.284 61.300 -0.058 0.000 1.425 116 I CB -0.068 37.785 38.000 -0.244 0.000 1.079 116 I HN 0.184 nan 8.210 nan 0.000 0.425 117 R N 0.155 120.697 120.500 0.071 0.000 2.066 117 R HA -0.239 4.094 4.340 -0.012 0.000 0.232 117 R C 2.393 178.776 176.300 0.138 0.000 1.131 117 R CA 1.899 58.049 56.100 0.084 0.000 0.955 117 R CB -0.533 29.811 30.300 0.074 0.000 0.851 117 R HN 0.364 nan 8.270 nan 0.000 0.432 118 F N 1.523 121.510 119.950 0.061 0.000 2.095 118 F HA -0.211 4.309 4.527 -0.011 0.000 0.298 118 F C 2.612 178.492 175.800 0.134 0.000 1.104 118 F CA 2.041 60.120 58.000 0.130 0.000 1.232 118 F CB -0.191 38.956 39.000 0.245 0.000 0.987 118 F HN -0.042 nan 8.300 nan 0.000 0.475 119 R N 0.460 121.145 120.500 0.308 0.000 2.070 119 R HA -0.155 4.178 4.340 -0.012 0.000 0.233 119 R C 2.271 178.606 176.300 0.058 0.000 1.137 119 R CA 2.145 58.350 56.100 0.175 0.000 0.945 119 R CB -0.654 29.743 30.300 0.162 0.000 0.845 119 R HN 0.432 nan 8.270 nan 0.000 0.430 120 L N 0.614 121.877 121.223 0.067 0.000 2.017 120 L HA -0.182 4.151 4.340 -0.012 0.000 0.208 120 L C 2.520 179.456 176.870 0.110 0.000 1.073 120 L CA 1.176 56.066 54.840 0.083 0.000 0.745 120 L CB -0.397 41.681 42.059 0.032 0.000 0.894 120 L HN 0.300 nan 8.230 nan 0.000 0.432 121 L N -0.886 120.363 121.223 0.043 0.000 2.046 121 L HA -0.180 4.153 4.340 -0.012 0.000 0.208 121 L C 2.911 179.841 176.870 0.100 0.000 1.077 121 L CA 1.069 55.962 54.840 0.088 0.000 0.747 121 L CB -0.538 41.509 42.059 -0.020 0.000 0.896 121 L HN 0.244 nan 8.230 nan 0.000 0.432 122 R N 0.046 120.482 120.500 -0.106 0.000 2.090 122 R HA -0.164 4.169 4.340 -0.012 0.000 0.228 122 R C 2.050 178.301 176.300 -0.082 0.000 1.110 122 R CA 1.112 57.102 56.100 -0.183 0.000 0.973 122 R CB -0.369 29.647 30.300 -0.474 0.000 0.869 122 R HN 0.485 nan 8.270 nan 0.000 0.440 123 E N 0.448 120.621 120.200 -0.046 0.000 2.085 123 E HA -0.204 4.139 4.350 -0.012 0.000 0.194 123 E C 1.054 177.553 176.600 -0.168 0.000 0.994 123 E CA 1.211 57.546 56.400 -0.110 0.000 0.801 123 E CB 0.004 29.681 29.700 -0.039 0.000 0.743 123 E HN 0.490 nan 8.360 nan 0.000 0.453 124 H N -1.682 117.354 119.070 -0.056 0.000 2.526 124 H HA 0.145 4.694 4.556 -0.011 0.000 0.274 124 H C 0.972 176.189 175.328 -0.184 0.000 0.999 124 H CA 0.562 56.581 56.048 -0.047 0.000 1.157 124 H CB 1.085 30.888 29.762 0.070 0.000 1.407 124 H HN 0.473 nan 8.280 nan 0.000 0.568 125 G N 0.584 109.330 108.800 -0.090 0.000 2.179 125 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.220 125 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.220 125 G C -0.298 174.406 174.900 -0.326 0.000 0.990 125 G CA -0.461 44.528 45.100 -0.186 0.000 0.646 125 G HN 0.335 nan 8.290 nan 0.000 0.517 126 Y N 0.941 121.108 120.300 -0.223 0.000 2.442 126 Y HA 0.380 4.923 4.550 -0.011 0.000 0.330 126 Y C 1.098 176.826 175.900 -0.287 0.000 1.129 126 Y CA -0.018 57.813 58.100 -0.447 0.000 1.365 126 Y CB 0.494 38.490 38.460 -0.773 0.000 1.233 126 Y HN 0.137 nan 8.280 nan 0.000 0.529 127 N N 2.063 120.727 118.700 -0.061 0.000 3.178 127 N HA 0.145 4.878 4.740 -0.012 0.000 0.300 127 N C -1.260 174.353 175.510 0.172 0.000 1.242 127 N CA -0.168 52.919 53.050 0.061 0.000 1.192 127 N CB 0.080 38.621 38.487 0.090 0.000 1.463 127 N HN 0.260 nan 8.380 nan 0.000 0.539 128 V N 0.784 120.777 119.914 0.132 0.000 2.508 128 V HA 0.071 4.184 4.120 -0.012 0.000 0.281 128 V C 0.775 177.047 176.094 0.297 0.000 1.041 128 V CA -0.461 61.971 62.300 0.220 0.000 1.016 128 V CB 1.206 33.117 31.823 0.147 0.000 0.984 128 V HN 0.414 nan 8.190 nan 0.000 0.478 129 S N 3.946 119.830 115.700 0.306 0.000 2.564 129 S HA 0.028 4.491 4.470 -0.012 0.000 0.278 129 S C 1.360 176.228 174.600 0.447 0.000 1.333 129 S CA -0.248 58.142 58.200 0.318 0.000 1.048 129 S CB 0.540 63.862 63.200 0.204 0.000 0.900 129 S HN 1.086 nan 8.310 nan 0.000 0.505 130 C N 3.062 122.620 119.300 0.430 0.000 2.485 130 C HA 0.091 4.544 4.460 -0.012 0.000 0.283 130 C C 1.830 177.021 174.990 0.335 0.000 1.478 130 C CA 0.385 59.629 59.018 0.378 0.000 1.741 130 C CB -1.728 26.137 27.740 0.208 0.000 1.675 130 C HN 0.943 nan 8.230 nan 0.000 0.573 131 D N 2.682 123.217 120.400 0.225 0.000 2.264 131 D HA -0.163 4.470 4.640 -0.012 0.000 0.208 131 D C 1.839 178.199 176.300 0.101 0.000 0.966 131 D CA 1.664 55.751 54.000 0.146 0.000 0.864 131 D CB -0.945 39.914 40.800 0.098 0.000 0.933 131 D HN 0.594 nan 8.370 nan 0.000 0.499 132 V N -2.681 117.266 119.914 0.055 0.000 3.186 132 V HA -0.057 4.056 4.120 -0.012 0.000 0.270 132 V C 1.538 177.516 176.094 -0.193 0.000 1.149 132 V CA 0.855 63.086 62.300 -0.115 0.000 1.160 132 V CB -1.475 30.234 31.823 -0.189 0.000 0.758 132 V HN -0.009 nan 8.190 nan 0.000 0.516 133 F N 0.617 120.656 119.950 0.149 0.000 2.695 133 F HA 0.347 4.867 4.527 -0.012 0.000 0.303 133 F C 1.948 177.892 175.800 0.240 0.000 1.091 133 F CA 0.173 58.364 58.000 0.319 0.000 1.300 133 F CB -0.702 38.390 39.000 0.154 0.000 1.071 133 F HN 0.132 nan 8.300 nan 0.000 0.578 134 N N 1.305 120.117 118.700 0.186 0.000 2.142 134 N HA -0.191 4.542 4.740 -0.012 0.000 0.186 134 N C 1.750 177.240 175.510 -0.032 0.000 1.023 134 N CA 1.247 54.335 53.050 0.062 0.000 0.852 134 N CB -0.139 38.358 38.487 0.017 0.000 0.998 134 N HN 0.307 nan 8.380 nan 0.000 0.424 135 K N 0.332 120.621 120.400 -0.185 0.000 2.362 135 K HA -0.141 4.172 4.320 -0.012 0.000 0.202 135 K C 0.426 176.802 176.600 -0.373 0.000 1.045 135 K CA 1.214 57.292 56.287 -0.349 0.000 0.936 135 K CB -0.343 31.829 32.500 -0.546 0.000 0.747 135 K HN 0.224 nan 8.250 nan 0.000 0.467 136 F N 1.413 121.410 119.950 0.079 0.000 2.693 136 F HA 0.260 4.780 4.527 -0.012 0.000 0.303 136 F C 0.359 176.219 175.800 0.100 0.000 1.097 136 F CA -0.195 57.882 58.000 0.129 0.000 1.330 136 F CB 0.228 39.366 39.000 0.230 0.000 1.067 136 F HN -0.192 nan 8.300 nan 0.000 0.565 137 K N 1.355 121.811 120.400 0.092 0.000 2.182 137 K HA 0.206 4.519 4.320 -0.012 0.000 0.262 137 K C -0.543 176.033 176.600 -0.040 0.000 0.957 137 K CA -0.882 55.368 56.287 -0.061 0.000 0.842 137 K CB 1.200 33.581 32.500 -0.198 0.000 1.099 137 K HN -0.011 nan 8.250 nan 0.000 0.438 138 D N 1.039 121.418 120.400 -0.035 0.000 2.360 138 D HA -0.099 4.534 4.640 -0.012 0.000 0.242 138 D C 0.956 177.234 176.300 -0.037 0.000 1.184 138 D CA -0.170 53.818 54.000 -0.019 0.000 0.930 138 D CB 0.682 41.484 40.800 0.003 0.000 1.161 138 D HN 0.644 nan 8.370 nan 0.000 0.447 139 E N -0.209 119.977 120.200 -0.025 0.000 2.187 139 E HA -0.370 3.973 4.350 -0.012 0.000 0.199 139 E C 1.353 177.935 176.600 -0.030 0.000 1.004 139 E CA 1.293 57.677 56.400 -0.026 0.000 0.813 139 E CB 0.041 29.731 29.700 -0.016 0.000 0.736 139 E HN 0.439 nan 8.360 nan 0.000 0.468 140 Q N -0.813 118.971 119.800 -0.026 0.000 2.291 140 Q HA 0.015 4.348 4.340 -0.012 0.000 0.205 140 Q C 1.452 177.424 176.000 -0.047 0.000 0.970 140 Q CA 1.306 57.094 55.803 -0.026 0.000 0.876 140 Q CB 0.072 28.803 28.738 -0.012 0.000 0.935 140 Q HN 0.538 nan 8.270 nan 0.000 0.455 141 G N -0.772 107.984 108.800 -0.075 0.000 2.163 141 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.213 141 G HA3 -0.188 3.765 3.960 -0.012 0.000 0.213 141 G C -0.225 174.561 174.900 -0.191 0.000 0.991 141 G CA -0.126 44.901 45.100 -0.121 0.000 0.653 141 G HN 0.257 nan 8.290 nan 0.000 0.518 142 N N -0.090 118.520 118.700 -0.149 0.000 2.472 142 N HA 0.654 5.387 4.740 -0.012 0.000 0.289 142 N C -0.196 175.189 175.510 -0.208 0.000 1.156 142 N CA -0.726 52.224 53.050 -0.166 0.000 0.940 142 N CB 0.456 38.935 38.487 -0.013 0.000 1.200 142 N HN -0.011 nan 8.380 nan 0.000 0.511 143 F N 1.319 121.158 119.950 -0.185 0.000 2.578 143 F HA 0.048 4.568 4.527 -0.012 0.000 0.381 143 F C 1.544 177.308 175.800 -0.060 0.000 1.069 143 F CA 0.129 57.974 58.000 -0.258 0.000 1.231 143 F CB 0.167 38.642 39.000 -0.875 0.000 1.086 143 F HN 0.075 nan 8.300 nan 0.000 0.564 144 K N 1.888 122.405 120.400 0.195 0.000 2.508 144 K HA -0.050 4.263 4.320 -0.012 0.000 0.273 144 K C 1.206 177.910 176.600 0.174 0.000 0.964 144 K CA 0.235 56.618 56.287 0.159 0.000 0.948 144 K CB 0.235 32.831 32.500 0.161 0.000 0.917 144 K HN 0.627 nan 8.250 nan 0.000 0.512 145 S N 0.630 116.408 115.700 0.130 0.000 2.406 145 S HA -0.130 4.333 4.470 -0.012 0.000 0.228 145 S C 2.005 176.660 174.600 0.091 0.000 1.020 145 S CA 1.297 59.563 58.200 0.110 0.000 0.965 145 S CB -0.139 63.110 63.200 0.082 0.000 0.798 145 S HN 0.744 nan 8.310 nan 0.000 0.488 146 S N 2.001 117.759 115.700 0.097 0.000 2.374 146 S HA -0.117 4.346 4.470 -0.012 0.000 0.227 146 S C 1.876 176.531 174.600 0.091 0.000 1.037 146 S CA 1.260 59.513 58.200 0.089 0.000 1.024 146 S CB -0.985 62.277 63.200 0.103 0.000 0.861 146 S HN 0.295 nan 8.310 nan 0.000 0.456 147 V N 3.253 123.243 119.914 0.126 0.000 2.324 147 V HA -0.221 3.892 4.120 -0.012 0.000 0.250 147 V C 3.170 179.312 176.094 0.080 0.000 1.060 147 V CA 2.268 64.637 62.300 0.116 0.000 1.042 147 V CB -1.794 30.119 31.823 0.150 0.000 0.650 147 V HN 0.903 nan 8.190 nan 0.000 0.450 148 T N -2.670 111.911 114.554 0.044 0.000 3.007 148 T HA -0.105 4.238 4.350 -0.012 0.000 0.270 148 T C 1.640 176.286 174.700 -0.089 0.000 1.107 148 T CA 1.475 63.489 62.100 -0.144 0.000 1.118 148 T CB -0.275 68.384 68.868 -0.348 0.000 0.889 148 T HN 0.478 nan 8.240 nan 0.000 0.506 149 S N 1.028 116.716 115.700 -0.020 0.000 2.528 149 S HA 0.109 4.572 4.470 -0.012 0.000 0.219 149 S C 0.597 175.201 174.600 0.007 0.000 0.985 149 S CA -0.082 58.115 58.200 -0.005 0.000 0.914 149 S CB -0.090 63.117 63.200 0.012 0.000 0.776 149 S HN 0.518 nan 8.310 nan 0.000 0.526 150 D N 1.984 122.395 120.400 0.018 0.000 2.500 150 D HA 0.282 4.915 4.640 -0.012 0.000 0.219 150 D C 1.028 177.348 176.300 0.033 0.000 1.137 150 D CA -0.253 53.766 54.000 0.032 0.000 0.946 150 D CB 0.579 41.407 40.800 0.047 0.000 1.022 150 D HN -0.098 nan 8.370 nan 0.000 0.518 151 V N 4.428 124.358 119.914 0.026 0.000 2.295 151 V HA -0.233 3.880 4.120 -0.012 0.000 0.246 151 V C 2.602 178.731 176.094 0.059 0.000 1.049 151 V CA 1.472 63.787 62.300 0.026 0.000 1.024 151 V CB -0.393 31.439 31.823 0.015 0.000 0.648 151 V HN 0.515 nan 8.190 nan 0.000 0.447 152 R N 0.178 120.728 120.500 0.084 0.000 2.083 152 R HA -0.156 4.177 4.340 -0.012 0.000 0.237 152 R C 2.499 178.939 176.300 0.234 0.000 1.137 152 R CA 1.723 57.922 56.100 0.165 0.000 0.951 152 R CB -0.981 29.401 30.300 0.137 0.000 0.851 152 R HN 0.610 nan 8.270 nan 0.000 0.434 153 G N 0.951 109.858 108.800 0.178 0.000 2.418 153 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.217 153 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.217 153 G C 1.481 176.417 174.900 0.060 0.000 1.158 153 G CA 0.345 45.526 45.100 0.134 0.000 0.771 153 G HN 0.146 nan 8.290 nan 0.000 0.545 154 L N -0.471 120.785 121.223 0.055 0.000 2.083 154 L HA -0.023 4.310 4.340 -0.012 0.000 0.209 154 L C 2.701 179.617 176.870 0.078 0.000 1.083 154 L CA 0.400 55.269 54.840 0.047 0.000 0.752 154 L CB -0.317 41.761 42.059 0.032 0.000 0.899 154 L HN 0.228 nan 8.230 nan 0.000 0.433 155 L N -0.224 121.049 121.223 0.083 0.000 2.027 155 L HA -0.182 4.151 4.340 -0.012 0.000 0.206 155 L C 2.579 179.538 176.870 0.147 0.000 1.074 155 L CA 1.797 56.701 54.840 0.106 0.000 0.745 155 L CB -0.582 41.536 42.059 0.098 0.000 0.898 155 L HN 0.152 nan 8.230 nan 0.000 0.433 156 E N -0.482 119.765 120.200 0.078 0.000 2.110 156 E HA -0.216 4.127 4.350 -0.012 0.000 0.193 156 E C 2.175 178.808 176.600 0.055 0.000 0.988 156 E CA 1.258 57.660 56.400 0.004 0.000 0.804 156 E CB -0.632 28.944 29.700 -0.207 0.000 0.745 156 E HN 0.418 nan 8.360 nan 0.000 0.458 157 L N 0.351 121.606 121.223 0.053 0.000 2.046 157 L HA -0.189 4.144 4.340 -0.012 0.000 0.208 157 L C 2.392 179.279 176.870 0.027 0.000 1.077 157 L CA 1.630 56.478 54.840 0.014 0.000 0.747 157 L CB -0.850 41.173 42.059 -0.061 0.000 0.896 157 L HN 0.114 nan 8.230 nan 0.000 0.432 158 Y N -0.192 120.100 120.300 -0.012 0.000 2.128 158 Y HA -0.298 4.245 4.550 -0.011 0.000 0.284 158 Y C 2.523 178.506 175.900 0.138 0.000 1.154 158 Y CA 2.159 60.283 58.100 0.040 0.000 1.149 158 Y CB -0.171 38.325 38.460 0.060 0.000 0.976 158 Y HN 0.309 nan 8.280 nan 0.000 0.505 159 Q N 0.144 120.055 119.800 0.184 0.000 2.084 159 Q HA -0.145 4.188 4.340 -0.012 0.000 0.202 159 Q C 2.553 178.607 176.000 0.089 0.000 0.978 159 Q CA 1.410 57.269 55.803 0.093 0.000 0.844 159 Q CB -0.751 28.045 28.738 0.098 0.000 0.898 159 Q HN 0.649 nan 8.270 nan 0.000 0.426 160 A N 1.284 124.162 122.820 0.096 0.000 2.015 160 A HA -0.143 4.170 4.320 -0.012 0.000 0.219 160 A C 2.330 179.970 177.584 0.094 0.000 1.163 160 A CA 1.720 53.866 52.037 0.181 0.000 0.646 160 A CB -0.473 18.688 19.000 0.268 0.000 0.806 160 A HN 0.459 nan 8.150 nan 0.000 0.448 161 S N -1.539 114.105 115.700 -0.094 0.000 2.447 161 S HA -0.143 4.320 4.470 -0.012 0.000 0.233 161 S C 1.567 176.032 174.600 -0.225 0.000 1.006 161 S CA 0.998 59.063 58.200 -0.224 0.000 0.957 161 S CB -0.799 62.203 63.200 -0.329 0.000 0.773 161 S HN 0.558 nan 8.310 nan 0.000 0.507 162 Y N 0.741 120.915 120.300 -0.211 0.000 2.632 162 Y HA 0.315 4.858 4.550 -0.012 0.000 0.301 162 Y C 1.350 177.183 175.900 -0.111 0.000 1.172 162 Y CA 0.212 58.175 58.100 -0.229 0.000 1.328 162 Y CB -0.139 38.124 38.460 -0.328 0.000 1.016 162 Y HN 0.279 nan 8.280 nan 0.000 0.529 163 L N -0.139 121.154 121.223 0.117 0.000 2.667 163 L HA 0.129 4.462 4.340 -0.012 0.000 0.232 163 L C 1.116 178.089 176.870 0.173 0.000 1.138 163 L CA -0.002 54.923 54.840 0.142 0.000 0.921 163 L CB -0.101 42.050 42.059 0.154 0.000 1.180 163 L HN 0.024 nan 8.230 nan 0.000 0.487 164 R N 0.605 121.180 120.500 0.124 0.000 2.643 164 R HA 0.365 4.698 4.340 -0.012 0.000 0.270 164 R C -0.040 176.289 176.300 0.048 0.000 1.061 164 R CA -0.118 56.047 56.100 0.109 0.000 1.107 164 R CB 0.686 30.983 30.300 -0.004 0.000 0.999 164 R HN -0.023 nan 8.270 nan 0.000 0.460 165 V N -0.898 119.047 119.914 0.052 0.000 3.352 165 V HA 0.395 4.508 4.120 -0.012 0.000 0.299 165 V C 0.185 176.233 176.094 -0.076 0.000 1.228 165 V CA -1.012 61.266 62.300 -0.036 0.000 1.017 165 V CB 0.951 32.802 31.823 0.046 0.000 1.237 165 V HN 0.785 nan 8.190 nan 0.000 0.472 166 H N 0.288 119.404 119.070 0.076 0.000 2.732 166 H HA 0.413 4.962 4.556 -0.012 0.000 0.351 166 H C 1.293 176.656 175.328 0.059 0.000 1.090 166 H CA 1.249 57.333 56.048 0.059 0.000 1.431 166 H CB 0.822 30.614 29.762 0.050 0.000 1.447 166 H HN 1.399 nan 8.280 nan 0.000 0.582 167 G N 2.811 111.717 108.800 0.178 0.000 2.149 167 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.235 167 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.235 167 G C 0.076 175.030 174.900 0.090 0.000 1.018 167 G CA 0.004 45.173 45.100 0.115 0.000 0.728 167 G HN 0.682 nan 8.290 nan 0.000 0.508 168 E N 0.680 120.925 120.200 0.075 0.000 3.786 168 E HA 0.164 4.507 4.350 -0.012 0.000 0.215 168 E C 0.448 177.056 176.600 0.014 0.000 1.188 168 E CA -0.182 56.251 56.400 0.055 0.000 1.248 168 E CB 0.364 30.108 29.700 0.073 0.000 1.260 168 E HN 0.439 nan 8.360 nan 0.000 0.426 169 D N 1.047 121.456 120.400 0.015 0.000 2.218 169 D HA -0.197 4.436 4.640 -0.012 0.000 0.204 169 D C 1.724 178.010 176.300 -0.023 0.000 0.976 169 D CA 0.446 54.445 54.000 -0.002 0.000 0.853 169 D CB 0.112 40.913 40.800 0.001 0.000 0.939 169 D HN 0.380 nan 8.370 nan 0.000 0.481 170 I N 0.237 120.788 120.570 -0.031 0.000 2.264 170 I HA -0.246 3.917 4.170 -0.012 0.000 0.248 170 I C 2.119 178.204 176.117 -0.054 0.000 1.111 170 I CA 0.984 62.257 61.300 -0.046 0.000 1.382 170 I CB 0.119 38.105 38.000 -0.023 0.000 1.060 170 I HN -0.058 nan 8.210 nan 0.000 0.418 171 L N -0.190 120.955 121.223 -0.130 0.000 2.270 171 L HA -0.105 4.228 4.340 -0.012 0.000 0.210 171 L C 1.949 178.745 176.870 -0.124 0.000 1.104 171 L CA 0.495 55.211 54.840 -0.208 0.000 0.804 171 L CB -0.669 41.226 42.059 -0.272 0.000 0.937 171 L HN 0.205 nan 8.230 nan 0.000 0.450 172 D N 0.590 120.947 120.400 -0.071 0.000 2.149 172 D HA -0.192 4.441 4.640 -0.012 0.000 0.198 172 D C 1.950 178.246 176.300 -0.007 0.000 0.990 172 D CA 1.286 55.258 54.000 -0.047 0.000 0.839 172 D CB 0.068 40.856 40.800 -0.020 0.000 0.948 172 D HN 0.465 nan 8.370 nan 0.000 0.460 173 E N 0.820 121.041 120.200 0.036 0.000 2.076 173 E HA -0.014 4.329 4.350 -0.012 0.000 0.190 173 E C 2.208 178.941 176.600 0.222 0.000 0.979 173 E CA 0.757 57.237 56.400 0.133 0.000 0.807 173 E CB -0.063 29.713 29.700 0.127 0.000 0.761 173 E HN 0.153 nan 8.360 nan 0.000 0.454 174 A N 1.598 124.517 122.820 0.165 0.000 1.940 174 A HA -0.211 4.102 4.320 -0.012 0.000 0.219 174 A C 2.248 179.855 177.584 0.037 0.000 1.176 174 A CA 1.275 53.340 52.037 0.045 0.000 0.631 174 A CB -0.540 18.369 19.000 -0.152 0.000 0.814 174 A HN 0.262 nan 8.150 nan 0.000 0.446 175 I N 0.072 120.616 120.570 -0.042 0.000 2.226 175 I HA -0.168 3.995 4.170 -0.012 0.000 0.245 175 I C 2.374 178.519 176.117 0.047 0.000 1.100 175 I CA 2.187 63.438 61.300 -0.082 0.000 1.374 175 I CB -0.419 37.425 38.000 -0.261 0.000 1.057 175 I HN 0.236 nan 8.210 nan 0.000 0.413 176 S N 0.384 116.126 115.700 0.070 0.000 2.345 176 S HA -0.135 4.328 4.470 -0.012 0.000 0.219 176 S C 1.882 176.560 174.600 0.130 0.000 1.031 176 S CA 1.353 59.607 58.200 0.090 0.000 0.984 176 S CB -0.856 62.392 63.200 0.079 0.000 0.874 176 S HN 0.550 nan 8.310 nan 0.000 0.451 177 F N 3.200 123.177 119.950 0.045 0.000 2.043 177 F HA -0.280 4.240 4.527 -0.012 0.000 0.297 177 F C 2.789 178.624 175.800 0.060 0.000 1.118 177 F CA 2.219 60.252 58.000 0.056 0.000 1.202 177 F CB -1.139 37.892 39.000 0.051 0.000 0.965 177 F HN 0.332 nan 8.300 nan 0.000 0.482 178 T N -3.285 111.361 114.554 0.152 0.000 2.777 178 T HA -0.173 4.170 4.350 -0.012 0.000 0.266 178 T C 1.913 176.622 174.700 0.014 0.000 1.040 178 T CA 1.785 63.932 62.100 0.079 0.000 1.141 178 T CB -1.291 67.699 68.868 0.203 0.000 0.868 178 T HN 0.314 nan 8.240 nan 0.000 0.444 179 T N 1.018 115.632 114.554 0.100 0.000 2.737 179 T HA -0.189 4.154 4.350 -0.012 0.000 0.269 179 T C 1.690 176.353 174.700 -0.063 0.000 1.040 179 T CA 1.600 63.725 62.100 0.041 0.000 1.142 179 T CB -0.596 68.348 68.868 0.127 0.000 0.861 179 T HN 0.630 nan 8.240 nan 0.000 0.456 180 H N 0.463 119.406 119.070 -0.213 0.000 2.284 180 H HA -0.065 4.484 4.556 -0.012 0.000 0.304 180 H C 2.181 177.297 175.328 -0.354 0.000 1.069 180 H CA 1.868 57.720 56.048 -0.326 0.000 1.327 180 H CB -0.213 29.254 29.762 -0.492 0.000 1.387 180 H HN 0.535 nan 8.280 nan 0.000 0.498 181 H N 0.059 118.962 119.070 -0.279 0.000 2.457 181 H HA -0.022 4.527 4.556 -0.012 0.000 0.294 181 H C 2.635 177.817 175.328 -0.243 0.000 1.064 181 H CA 0.885 56.747 56.048 -0.310 0.000 1.330 181 H CB 0.220 29.778 29.762 -0.341 0.000 1.395 181 H HN 0.241 nan 8.280 nan 0.000 0.541 182 L N -0.287 120.863 121.223 -0.120 0.000 2.093 182 L HA -0.158 4.175 4.340 -0.012 0.000 0.208 182 L C 2.328 179.110 176.870 -0.147 0.000 1.085 182 L CA 0.874 55.633 54.840 -0.133 0.000 0.755 182 L CB -0.225 41.714 42.059 -0.201 0.000 0.904 182 L HN 0.230 nan 8.230 nan 0.000 0.435 183 S N 0.339 115.929 115.700 -0.183 0.000 2.368 183 S HA -0.136 4.327 4.470 -0.012 0.000 0.225 183 S C 1.938 176.446 174.600 -0.153 0.000 1.030 183 S CA 1.260 59.362 58.200 -0.164 0.000 0.999 183 S CB -0.336 62.758 63.200 -0.177 0.000 0.844 183 S HN 0.311 nan 8.310 nan 0.000 0.459 184 L N 0.911 122.012 121.223 -0.203 0.000 2.201 184 L HA 0.012 4.345 4.340 -0.012 0.000 0.212 184 L C 2.491 179.308 176.870 -0.087 0.000 1.105 184 L CA 0.998 55.744 54.840 -0.156 0.000 0.775 184 L CB -0.549 41.393 42.059 -0.196 0.000 0.913 184 L HN 0.308 nan 8.230 nan 0.000 0.440 185 A N -0.639 122.135 122.820 -0.077 0.000 2.218 185 A HA 0.068 4.381 4.320 -0.012 0.000 0.209 185 A C 2.240 179.803 177.584 -0.036 0.000 1.168 185 A CA 0.294 52.304 52.037 -0.046 0.000 0.804 185 A CB -0.308 18.670 19.000 -0.037 0.000 0.834 185 A HN 0.140 nan 8.150 nan 0.000 0.482 186 V N 0.212 120.099 119.914 -0.045 0.000 2.255 186 V HA -0.312 3.801 4.120 -0.012 0.000 0.247 186 V C 3.084 179.171 176.094 -0.013 0.000 1.051 186 V CA 2.079 64.362 62.300 -0.028 0.000 1.018 186 V CB -1.304 30.498 31.823 -0.035 0.000 0.641 186 V HN 0.589 nan 8.190 nan 0.000 0.445 187 A N 0.752 123.561 122.820 -0.018 0.000 1.958 187 A HA -0.249 4.064 4.320 -0.012 0.000 0.221 187 A C 2.283 179.865 177.584 -0.003 0.000 1.178 187 A CA 2.607 54.638 52.037 -0.010 0.000 0.642 187 A CB -0.715 18.277 19.000 -0.014 0.000 0.816 187 A HN 0.754 nan 8.150 nan 0.000 0.453 188 S N -1.550 114.147 115.700 -0.005 0.000 2.597 188 S HA 0.492 4.955 4.470 -0.012 0.000 0.224 188 S C 0.277 174.880 174.600 0.005 0.000 0.955 188 S CA -0.482 57.717 58.200 -0.000 0.000 0.933 188 S CB -0.409 62.789 63.200 -0.003 0.000 0.788 188 S HN 0.336 nan 8.310 nan 0.000 0.488 189 L N 1.617 122.845 121.223 0.008 0.000 2.360 189 L HA 0.556 4.889 4.340 -0.012 0.000 0.271 189 L C -0.477 176.411 176.870 0.030 0.000 1.057 189 L CA -0.772 54.077 54.840 0.015 0.000 0.803 189 L CB 0.957 43.024 42.059 0.014 0.000 1.207 189 L HN 0.073 nan 8.230 nan 0.000 0.445 190 D N -0.929 119.490 120.400 0.031 0.000 2.181 190 D HA 0.228 4.861 4.640 -0.012 0.000 0.248 190 D C -0.439 175.903 176.300 0.070 0.000 1.020 190 D CA -0.320 53.710 54.000 0.051 0.000 0.891 190 D CB 1.038 41.859 40.800 0.035 0.000 1.187 190 D HN 0.315 nan 8.370 nan 0.000 0.443 191 H N 1.603 120.672 119.070 -0.002 0.000 2.897 191 H HA 0.144 4.693 4.556 -0.012 0.000 0.347 191 H C -1.515 173.808 175.328 -0.009 0.000 1.068 191 H CA -0.797 55.248 56.048 -0.005 0.000 1.426 191 H CB 0.942 30.697 29.762 -0.012 0.000 1.410 191 H HN 0.212 nan 8.280 nan 0.000 0.597 192 P HA -0.008 nan 4.420 nan 0.000 0.251 192 P C 1.404 178.534 177.300 -0.283 0.000 1.223 192 P CA -0.024 62.534 63.100 -0.905 0.000 0.796 192 P CB 0.322 31.570 31.700 -0.753 0.000 1.068 193 L N 1.156 122.307 121.223 -0.121 0.000 2.079 193 L HA -0.201 4.132 4.340 -0.012 0.000 0.210 193 L C 2.185 179.062 176.870 0.012 0.000 1.081 193 L CA 2.355 57.181 54.840 -0.023 0.000 0.752 193 L CB -1.299 40.760 42.059 -0.000 0.000 0.896 193 L HN 0.020 nan 8.230 nan 0.000 0.433 194 S N -0.843 114.874 115.700 0.028 0.000 2.353 194 S HA -0.276 4.187 4.470 -0.012 0.000 0.222 194 S C 1.921 176.571 174.600 0.084 0.000 1.035 194 S CA 1.147 59.382 58.200 0.058 0.000 1.025 194 S CB -0.863 62.388 63.200 0.086 0.000 0.902 194 S HN 0.605 nan 8.310 nan 0.000 0.440 195 E N 1.950 122.226 120.200 0.127 0.000 2.058 195 E HA -0.198 4.145 4.350 -0.012 0.000 0.194 195 E C 2.061 178.760 176.600 0.166 0.000 0.997 195 E CA 1.900 58.402 56.400 0.169 0.000 0.801 195 E CB -0.682 29.158 29.700 0.234 0.000 0.746 195 E HN 0.745 nan 8.360 nan 0.000 0.450 196 E N -0.535 119.738 120.200 0.121 0.000 2.085 196 E HA -0.181 4.162 4.350 -0.012 0.000 0.194 196 E C 2.050 178.734 176.600 0.141 0.000 0.994 196 E CA 1.591 58.092 56.400 0.168 0.000 0.801 196 E CB -0.005 29.779 29.700 0.139 0.000 0.743 196 E HN 0.230 nan 8.360 nan 0.000 0.453 197 V N 0.983 120.939 119.914 0.072 0.000 2.261 197 V HA -0.296 3.817 4.120 -0.012 0.000 0.246 197 V C 2.585 178.666 176.094 -0.022 0.000 1.047 197 V CA 2.063 64.362 62.300 -0.002 0.000 1.015 197 V CB -0.685 31.122 31.823 -0.027 0.000 0.642 197 V HN 0.467 nan 8.190 nan 0.000 0.446 198 S N -0.387 115.327 115.700 0.024 0.000 2.382 198 S HA -0.331 4.132 4.470 -0.012 0.000 0.228 198 S C 1.948 176.563 174.600 0.025 0.000 1.027 198 S CA 2.053 60.261 58.200 0.012 0.000 0.991 198 S CB -0.757 62.467 63.200 0.040 0.000 0.823 198 S HN 0.786 nan 8.310 nan 0.000 0.469 199 H N 2.067 121.130 119.070 -0.013 0.000 2.326 199 H HA 0.205 4.754 4.556 -0.012 0.000 0.301 199 H C 2.282 177.574 175.328 -0.060 0.000 1.081 199 H CA 1.625 57.639 56.048 -0.057 0.000 1.334 199 H CB -0.811 28.901 29.762 -0.083 0.000 1.385 199 H HN 0.469 nan 8.280 nan 0.000 0.504 200 A N 0.825 123.668 122.820 0.039 0.000 1.892 200 A HA -0.186 4.127 4.320 -0.012 0.000 0.218 200 A C 2.506 180.070 177.584 -0.032 0.000 1.188 200 A CA 1.826 53.874 52.037 0.018 0.000 0.631 200 A CB -1.087 17.930 19.000 0.027 0.000 0.822 200 A HN 0.506 nan 8.150 nan 0.000 0.447 201 L N -0.911 120.216 121.223 -0.159 0.000 2.127 201 L HA -0.233 4.100 4.340 -0.012 0.000 0.211 201 L C 2.460 179.312 176.870 -0.029 0.000 1.089 201 L CA 1.886 56.652 54.840 -0.123 0.000 0.757 201 L CB -0.376 41.593 42.059 -0.151 0.000 0.899 201 L HN 0.436 nan 8.230 nan 0.000 0.434 202 K N -0.921 119.410 120.400 -0.114 0.000 2.262 202 K HA 0.008 4.321 4.320 -0.012 0.000 0.200 202 K C 0.521 177.008 176.600 -0.188 0.000 1.049 202 K CA 0.310 56.513 56.287 -0.140 0.000 0.979 202 K CB 0.234 32.624 32.500 -0.183 0.000 0.773 202 K HN 0.013 nan 8.250 nan 0.000 0.474 203 Q N 1.211 120.840 119.800 -0.284 0.000 2.371 203 Q HA 0.091 4.424 4.340 -0.012 0.000 0.244 203 Q C -1.250 174.577 176.000 -0.288 0.000 0.882 203 Q CA -0.368 55.249 55.803 -0.310 0.000 0.866 203 Q CB 1.583 30.073 28.738 -0.414 0.000 1.399 203 Q HN 0.167 nan 8.270 nan 0.000 0.432 204 S N 3.127 118.580 115.700 -0.411 0.000 2.593 204 S HA 0.321 4.784 4.470 -0.012 0.000 0.269 204 S C 1.276 175.661 174.600 -0.358 0.000 1.334 204 S CA -0.477 57.381 58.200 -0.570 0.000 1.015 204 S CB 0.509 62.767 63.200 -1.570 0.000 0.912 204 S HN 0.720 nan 8.310 nan 0.000 0.541 205 I N 0.765 121.182 120.570 -0.254 0.000 2.179 205 I HA -0.151 4.012 4.170 -0.012 0.000 0.242 205 I C 2.878 178.886 176.117 -0.181 0.000 1.088 205 I CA 1.718 62.925 61.300 -0.155 0.000 1.357 205 I CB -0.452 37.486 38.000 -0.104 0.000 1.051 205 I HN 0.765 nan 8.210 nan 0.000 0.409 206 R N 1.580 121.933 120.500 -0.245 0.000 2.127 206 R HA -0.121 4.212 4.340 -0.012 0.000 0.238 206 R C 2.024 178.193 176.300 -0.218 0.000 1.134 206 R CA 1.597 57.577 56.100 -0.200 0.000 0.975 206 R CB -0.144 30.053 30.300 -0.171 0.000 0.865 206 R HN 0.272 nan 8.270 nan 0.000 0.447 207 R N -0.417 119.874 120.500 -0.348 0.000 2.362 207 R HA 0.231 4.564 4.340 -0.012 0.000 0.227 207 R C 0.343 176.600 176.300 -0.072 0.000 0.905 207 R CA 0.269 56.194 56.100 -0.292 0.000 1.067 207 R CB 1.068 31.027 30.300 -0.569 0.000 1.078 207 R HN 0.212 nan 8.270 nan 0.000 0.516 208 G N 0.903 109.650 108.800 -0.088 0.000 2.476 208 G HA2 0.309 4.262 3.960 -0.012 0.000 0.269 208 G HA3 0.309 4.262 3.960 -0.012 0.000 0.269 208 G C -0.225 174.693 174.900 0.031 0.000 1.195 208 G CA -0.615 44.476 45.100 -0.015 0.000 0.843 208 G HN 0.041 nan 8.290 nan 0.000 0.545 209 L N 2.833 124.090 121.223 0.056 0.000 2.410 209 L HA 0.113 4.446 4.340 -0.012 0.000 0.273 209 L C -1.105 175.775 176.870 0.017 0.000 1.144 209 L CA -1.372 53.492 54.840 0.040 0.000 0.863 209 L CB 1.695 43.769 42.059 0.025 0.000 1.140 209 L HN 0.410 nan 8.230 nan 0.000 0.463 210 P HA -0.195 nan 4.420 nan 0.000 0.216 210 P C 1.358 178.587 177.300 -0.118 0.000 1.157 210 P CA 1.495 64.582 63.100 -0.022 0.000 0.880 210 P CB 0.108 31.847 31.700 0.065 0.000 0.791 211 R N -0.865 119.505 120.500 -0.216 0.000 2.119 211 R HA 0.005 4.338 4.340 -0.012 0.000 0.222 211 R C 2.053 178.372 176.300 0.031 0.000 1.088 211 R CA 0.813 56.785 56.100 -0.214 0.000 0.984 211 R CB -0.714 29.374 30.300 -0.353 0.000 0.884 211 R HN 0.127 nan 8.270 nan 0.000 0.447 212 V N 1.176 121.125 119.914 0.058 0.000 2.379 212 V HA -0.174 3.939 4.120 -0.012 0.000 0.245 212 V C 2.093 178.281 176.094 0.157 0.000 1.044 212 V CA 1.568 63.960 62.300 0.152 0.000 1.036 212 V CB -0.260 31.672 31.823 0.182 0.000 0.664 212 V HN 0.209 nan 8.190 nan 0.000 0.453 213 E N 0.489 120.763 120.200 0.124 0.000 2.106 213 E HA -0.138 4.205 4.350 -0.012 0.000 0.192 213 E C 2.336 179.035 176.600 0.166 0.000 0.984 213 E CA 1.410 57.903 56.400 0.154 0.000 0.806 213 E CB -0.577 29.181 29.700 0.097 0.000 0.750 213 E HN 0.559 nan 8.360 nan 0.000 0.458 214 A N 1.604 124.487 122.820 0.105 0.000 1.858 214 A HA -0.222 4.091 4.320 -0.012 0.000 0.216 214 A C 2.245 179.885 177.584 0.093 0.000 1.190 214 A CA 1.995 54.098 52.037 0.111 0.000 0.617 214 A CB -0.442 18.604 19.000 0.077 0.000 0.827 214 A HN 0.097 nan 8.150 nan 0.000 0.443 215 R N -0.339 120.206 120.500 0.076 0.000 2.096 215 R HA -0.198 4.135 4.340 -0.012 0.000 0.240 215 R C 2.204 178.481 176.300 -0.039 0.000 1.139 215 R CA 2.316 58.364 56.100 -0.086 0.000 0.952 215 R CB -1.041 29.255 30.300 -0.007 0.000 0.854 215 R HN 0.811 nan 8.270 nan 0.000 0.436 216 H N -1.245 117.815 119.070 -0.018 0.000 2.321 216 H HA -0.191 4.358 4.556 -0.012 0.000 0.300 216 H C 1.515 176.817 175.328 -0.043 0.000 1.087 216 H CA 1.990 58.005 56.048 -0.054 0.000 1.319 216 H CB -0.396 29.301 29.762 -0.108 0.000 1.379 216 H HN 0.340 nan 8.280 nan 0.000 0.501 217 Y N 1.234 121.449 120.300 -0.143 0.000 2.352 217 Y HA -0.091 4.452 4.550 -0.012 0.000 0.292 217 Y C 2.599 178.406 175.900 -0.156 0.000 1.136 217 Y CA 0.785 58.785 58.100 -0.166 0.000 1.227 217 Y CB -0.448 37.998 38.460 -0.024 0.000 0.991 217 Y HN 0.156 nan 8.280 nan 0.000 0.545 218 L N -1.212 119.928 121.223 -0.139 0.000 2.265 218 L HA -0.233 4.100 4.340 -0.012 0.000 0.215 218 L C 2.362 179.100 176.870 -0.220 0.000 1.117 218 L CA 1.279 56.014 54.840 -0.175 0.000 0.782 218 L CB -0.386 41.566 42.059 -0.178 0.000 0.914 218 L HN 0.142 nan 8.230 nan 0.000 0.441 219 S N -0.849 114.685 115.700 -0.277 0.000 2.336 219 S HA -0.151 4.312 4.470 -0.012 0.000 0.216 219 S C 1.894 176.329 174.600 -0.275 0.000 1.032 219 S CA 1.173 59.223 58.200 -0.250 0.000 0.973 219 S CB -0.222 62.834 63.200 -0.240 0.000 0.888 219 S HN 0.374 nan 8.310 nan 0.000 0.455 220 V N 0.976 120.657 119.914 -0.388 0.000 2.490 220 V HA -0.180 3.933 4.120 -0.012 0.000 0.250 220 V C 1.841 177.707 176.094 -0.379 0.000 1.061 220 V CA 1.766 63.857 62.300 -0.349 0.000 1.064 220 V CB -0.794 30.819 31.823 -0.350 0.000 0.670 220 V HN 0.579 nan 8.190 nan 0.000 0.461 221 Y N 1.286 121.188 120.300 -0.663 0.000 2.207 221 Y HA -0.243 4.300 4.550 -0.011 0.000 0.287 221 Y C 2.707 178.265 175.900 -0.570 0.000 1.156 221 Y CA 2.515 60.232 58.100 -0.639 0.000 1.182 221 Y CB -0.434 37.607 38.460 -0.699 0.000 0.979 221 Y HN 0.520 nan 8.280 nan 0.000 0.521 222 Q N 0.440 119.923 119.800 -0.529 0.000 2.124 222 Q HA -0.141 4.192 4.340 -0.012 0.000 0.202 222 Q C 0.913 176.589 176.000 -0.541 0.000 0.977 222 Q CA 1.609 56.978 55.803 -0.725 0.000 0.850 222 Q CB -0.137 28.402 28.738 -0.332 0.000 0.901 222 Q HN 0.438 nan 8.270 nan 0.000 0.429 223 D N 0.315 120.537 120.400 -0.298 0.000 1.944 223 D HA -0.038 4.595 4.640 -0.012 0.000 0.262 223 D C 0.426 176.618 176.300 -0.179 0.000 1.127 223 D CA 0.635 54.541 54.000 -0.157 0.000 0.957 223 D CB -0.226 40.505 40.800 -0.115 0.000 1.227 223 D HN 0.337 nan 8.370 nan 0.000 0.483 224 I N 0.422 120.900 120.570 -0.154 0.000 6.394 224 I HA -0.232 3.931 4.170 -0.012 0.000 0.126 224 I C 0.729 176.844 176.117 -0.004 0.000 1.475 224 I CA 0.063 61.296 61.300 -0.110 0.000 2.490 224 I CB -1.149 36.741 38.000 -0.184 0.000 2.800 224 I HN 0.360 nan 8.210 nan 0.000 0.287 225 E N 6.512 126.709 120.200 -0.006 0.000 2.452 225 E HA 0.045 4.388 4.350 -0.012 0.000 0.261 225 E C 1.031 177.588 176.600 -0.072 0.000 0.987 225 E CA 1.136 57.522 56.400 -0.022 0.000 0.926 225 E CB 0.729 30.410 29.700 -0.032 0.000 0.934 225 E HN 0.995 nan 8.360 nan 0.000 0.452 226 S N 1.943 117.548 115.700 -0.159 0.000 2.541 226 S HA -0.204 4.259 4.470 -0.012 0.000 0.262 226 S C 0.360 174.859 174.600 -0.169 0.000 1.321 226 S CA 0.772 58.881 58.200 -0.152 0.000 1.243 226 S CB -2.531 60.625 63.200 -0.072 0.000 1.531 226 S HN 0.923 nan 8.310 nan 0.000 0.656 227 H N 2.140 121.079 119.070 -0.217 0.000 2.897 227 H HA 0.399 4.948 4.556 -0.012 0.000 0.347 227 H C 0.276 175.538 175.328 -0.110 0.000 1.068 227 H CA 0.474 56.292 56.048 -0.385 0.000 1.426 227 H CB 0.234 29.391 29.762 -1.008 0.000 1.410 227 H HN 0.446 nan 8.280 nan 0.000 0.597 228 N N 2.603 121.441 118.700 0.230 0.000 2.438 228 N HA -0.086 4.647 4.740 -0.012 0.000 0.267 228 N C 0.664 176.362 175.510 0.314 0.000 1.222 228 N CA -0.054 53.148 53.050 0.253 0.000 0.930 228 N CB 0.851 39.593 38.487 0.426 0.000 1.083 228 N HN 0.579 nan 8.380 nan 0.000 0.476 229 K N 3.756 124.232 120.400 0.126 0.000 2.026 229 K HA -0.045 4.268 4.320 -0.012 0.000 0.208 229 K C 1.764 178.487 176.600 0.205 0.000 1.048 229 K CA 1.704 58.087 56.287 0.161 0.000 0.929 229 K CB -0.378 32.150 32.500 0.047 0.000 0.713 229 K HN 0.671 nan 8.250 nan 0.000 0.439 230 A N 0.767 123.683 122.820 0.161 0.000 1.902 230 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 230 A C 2.176 179.894 177.584 0.223 0.000 1.181 230 A CA 1.409 53.538 52.037 0.153 0.000 0.623 230 A CB -0.754 18.298 19.000 0.086 0.000 0.818 230 A HN 0.330 nan 8.150 nan 0.000 0.443 231 L N -0.931 120.453 121.223 0.269 0.000 1.990 231 L HA -0.204 4.129 4.340 -0.012 0.000 0.213 231 L C 2.570 179.622 176.870 0.304 0.000 1.072 231 L CA 2.174 57.190 54.840 0.293 0.000 0.755 231 L CB -0.349 41.895 42.059 0.308 0.000 0.889 231 L HN 0.509 nan 8.230 nan 0.000 0.432 232 L N 0.130 121.566 121.223 0.355 0.000 2.046 232 L HA -0.250 4.083 4.340 -0.012 0.000 0.208 232 L C 2.388 179.381 176.870 0.205 0.000 1.077 232 L CA 2.060 57.078 54.840 0.297 0.000 0.747 232 L CB -0.597 41.685 42.059 0.372 0.000 0.896 232 L HN 0.324 nan 8.230 nan 0.000 0.432 233 E N -1.301 119.028 120.200 0.216 0.000 2.072 233 E HA -0.284 4.059 4.350 -0.012 0.000 0.191 233 E C 2.142 178.871 176.600 0.215 0.000 0.985 233 E CA 1.329 57.838 56.400 0.182 0.000 0.801 233 E CB -0.397 29.402 29.700 0.166 0.000 0.750 233 E HN 0.507 nan 8.360 nan 0.000 0.452 234 F N 1.200 121.213 119.950 0.105 0.000 2.126 234 F HA -0.134 4.385 4.527 -0.012 0.000 0.299 234 F C 2.008 177.901 175.800 0.154 0.000 1.096 234 F CA 1.677 59.733 58.000 0.092 0.000 1.255 234 F CB -0.653 38.373 39.000 0.043 0.000 0.997 234 F HN 0.104 nan 8.300 nan 0.000 0.479 235 A N 0.350 123.219 122.820 0.082 0.000 1.902 235 A HA -0.194 4.119 4.320 -0.012 0.000 0.217 235 A C 2.272 179.885 177.584 0.048 0.000 1.181 235 A CA 1.858 53.903 52.037 0.013 0.000 0.623 235 A CB -0.690 18.362 19.000 0.088 0.000 0.818 235 A HN 0.468 nan 8.150 nan 0.000 0.443 236 K N -0.349 120.091 120.400 0.068 0.000 2.009 236 K HA -0.088 4.225 4.320 -0.012 0.000 0.210 236 K C 1.833 178.504 176.600 0.120 0.000 1.049 236 K CA 1.689 58.023 56.287 0.077 0.000 0.929 236 K CB -0.426 32.106 32.500 0.054 0.000 0.714 236 K HN 0.536 nan 8.250 nan 0.000 0.440 237 I N 1.065 121.690 120.570 0.092 0.000 2.226 237 I HA -0.284 3.879 4.170 -0.012 0.000 0.245 237 I C 2.120 178.281 176.117 0.074 0.000 1.100 237 I CA 1.407 62.767 61.300 0.100 0.000 1.374 237 I CB -0.361 37.734 38.000 0.159 0.000 1.057 237 I HN 0.209 nan 8.210 nan 0.000 0.413 238 D N 0.754 121.163 120.400 0.015 0.000 2.104 238 D HA -0.267 4.366 4.640 -0.012 0.000 0.194 238 D C 2.052 178.406 176.300 0.089 0.000 0.994 238 D CA 1.289 55.296 54.000 0.012 0.000 0.830 238 D CB -0.118 40.596 40.800 -0.142 0.000 0.959 238 D HN 0.245 nan 8.370 nan 0.000 0.452 239 F N 0.959 120.910 119.950 0.001 0.000 2.126 239 F HA -0.207 4.314 4.527 -0.011 0.000 0.299 239 F C 1.953 177.768 175.800 0.025 0.000 1.096 239 F CA 1.367 59.381 58.000 0.024 0.000 1.255 239 F CB -0.260 38.753 39.000 0.021 0.000 0.997 239 F HN -0.029 nan 8.300 nan 0.000 0.479 240 N N 0.158 118.996 118.700 0.230 0.000 2.188 240 N HA -0.145 4.588 4.740 -0.012 0.000 0.184 240 N C 1.927 177.454 175.510 0.028 0.000 1.018 240 N CA 1.663 54.797 53.050 0.141 0.000 0.858 240 N CB -0.432 38.137 38.487 0.137 0.000 0.989 240 N HN 0.387 nan 8.380 nan 0.000 0.426 241 M N 0.304 119.897 119.600 -0.013 0.000 2.117 241 M HA -0.078 4.395 4.480 -0.012 0.000 0.262 241 M C 1.985 178.254 176.300 -0.053 0.000 1.065 241 M CA 1.236 56.519 55.300 -0.027 0.000 1.114 241 M CB -0.266 32.261 32.600 -0.122 0.000 1.361 241 M HN 0.067 nan 8.290 nan 0.000 0.408 242 L N -0.389 120.735 121.223 -0.166 0.000 2.056 242 L HA -0.227 4.106 4.340 -0.012 0.000 0.207 242 L C 2.619 179.134 176.870 -0.592 0.000 1.078 242 L CA 1.433 56.036 54.840 -0.395 0.000 0.749 242 L CB -0.790 41.063 42.059 -0.343 0.000 0.901 242 L HN 0.453 nan 8.230 nan 0.000 0.433 243 Q N -0.130 119.441 119.800 -0.382 0.000 2.061 243 Q HA -0.286 4.047 4.340 -0.012 0.000 0.204 243 Q C 2.243 178.220 176.000 -0.038 0.000 0.984 243 Q CA 2.086 57.774 55.803 -0.191 0.000 0.846 243 Q CB -0.207 28.467 28.738 -0.107 0.000 0.902 243 Q HN 0.381 nan 8.270 nan 0.000 0.421 244 F N 0.925 120.793 119.950 -0.136 0.000 2.095 244 F HA -0.245 4.275 4.527 -0.011 0.000 0.298 244 F C 1.850 177.596 175.800 -0.090 0.000 1.104 244 F CA 1.415 59.368 58.000 -0.080 0.000 1.232 244 F CB -0.593 38.366 39.000 -0.069 0.000 0.987 244 F HN 0.241 nan 8.300 nan 0.000 0.475 245 L N 0.314 121.373 121.223 -0.273 0.000 2.012 245 L HA -0.227 4.106 4.340 -0.012 0.000 0.210 245 L C 2.334 179.078 176.870 -0.210 0.000 1.073 245 L CA 2.250 56.891 54.840 -0.332 0.000 0.748 245 L CB -1.311 40.596 42.059 -0.253 0.000 0.891 245 L HN 0.319 nan 8.230 nan 0.000 0.431 246 H N -1.337 117.666 119.070 -0.111 0.000 2.357 246 H HA -0.038 4.511 4.556 -0.012 0.000 0.301 246 H C 2.124 177.339 175.328 -0.188 0.000 1.082 246 H CA 0.797 56.822 56.048 -0.037 0.000 1.342 246 H CB 0.084 29.882 29.762 0.059 0.000 1.389 246 H HN 0.195 nan 8.280 nan 0.000 0.511 247 R N 1.289 121.751 120.500 -0.064 0.000 2.096 247 R HA -0.079 4.254 4.340 -0.012 0.000 0.235 247 R C 2.026 178.214 176.300 -0.185 0.000 1.127 247 R CA 0.923 56.955 56.100 -0.112 0.000 0.968 247 R CB -0.206 30.095 30.300 0.001 0.000 0.861 247 R HN 0.453 nan 8.270 nan 0.000 0.440 248 K N 0.739 120.965 120.400 -0.290 0.000 2.026 248 K HA -0.163 4.150 4.320 -0.012 0.000 0.208 248 K C 2.067 178.553 176.600 -0.191 0.000 1.048 248 K CA 1.503 57.621 56.287 -0.281 0.000 0.929 248 K CB -0.115 32.135 32.500 -0.417 0.000 0.713 248 K HN 0.308 nan 8.250 nan 0.000 0.439 249 E N 0.827 120.921 120.200 -0.177 0.000 2.058 249 E HA -0.209 4.134 4.350 -0.012 0.000 0.194 249 E C 1.971 178.426 176.600 -0.242 0.000 0.997 249 E CA 0.983 57.299 56.400 -0.139 0.000 0.801 249 E CB -0.098 29.593 29.700 -0.015 0.000 0.746 249 E HN 0.078 nan 8.360 nan 0.000 0.450 250 L N 0.734 121.684 121.223 -0.455 0.000 2.141 250 L HA -0.105 4.228 4.340 -0.012 0.000 0.209 250 L C 2.304 179.026 176.870 -0.247 0.000 1.094 250 L CA 1.701 56.180 54.840 -0.602 0.000 0.763 250 L CB -0.669 40.832 42.059 -0.930 0.000 0.908 250 L HN -0.000 nan 8.230 nan 0.000 0.437 251 S N -0.529 115.082 115.700 -0.148 0.000 2.356 251 S HA -0.236 4.227 4.470 -0.012 0.000 0.223 251 S C 1.860 176.459 174.600 -0.001 0.000 1.032 251 S CA 1.693 59.872 58.200 -0.036 0.000 1.005 251 S CB -0.278 62.905 63.200 -0.028 0.000 0.867 251 S HN 0.652 nan 8.310 nan 0.000 0.449 252 E N 0.392 120.579 120.200 -0.023 0.000 2.077 252 E HA -0.076 4.267 4.350 -0.012 0.000 0.193 252 E C 2.044 178.704 176.600 0.100 0.000 0.989 252 E CA 1.485 57.900 56.400 0.024 0.000 0.800 252 E CB -0.271 29.422 29.700 -0.011 0.000 0.746 252 E HN 0.570 nan 8.360 nan 0.000 0.452 253 I N 0.582 121.194 120.570 0.070 0.000 2.179 253 I HA -0.324 3.839 4.170 -0.012 0.000 0.242 253 I C 2.315 178.654 176.117 0.370 0.000 1.088 253 I CA 0.783 62.205 61.300 0.203 0.000 1.357 253 I CB -0.208 37.836 38.000 0.073 0.000 1.051 253 I HN 0.248 nan 8.210 nan 0.000 0.409 254 C N 0.204 119.618 119.300 0.190 0.000 2.429 254 C HA -0.171 4.282 4.460 -0.012 0.000 0.277 254 C C 2.952 178.075 174.990 0.222 0.000 1.262 254 C CA 0.965 60.106 59.018 0.205 0.000 1.733 254 C CB -1.057 26.759 27.740 0.127 0.000 2.010 254 C HN 0.463 nan 8.230 nan 0.000 0.483 255 R N 0.251 120.855 120.500 0.172 0.000 2.081 255 R HA -0.173 4.160 4.340 -0.012 0.000 0.235 255 R C 1.940 178.330 176.300 0.150 0.000 1.131 255 R CA 1.994 58.171 56.100 0.128 0.000 0.960 255 R CB -1.071 29.287 30.300 0.096 0.000 0.856 255 R HN 0.711 nan 8.270 nan 0.000 0.436 256 W N -0.083 121.249 121.300 0.053 0.000 2.335 256 W HA -0.216 4.436 4.660 -0.013 0.000 0.311 256 W C 1.927 178.480 176.519 0.057 0.000 1.213 256 W CA 1.730 59.102 57.345 0.046 0.000 1.274 256 W CB -0.721 28.780 29.460 0.069 0.000 1.148 256 W HN 0.269 nan 8.180 nan 0.000 0.498 257 W N 1.953 123.052 121.300 -0.335 0.000 2.418 257 W HA -0.141 4.511 4.660 -0.013 0.000 0.292 257 W C 2.083 178.304 176.519 -0.497 0.000 1.213 257 W CA 1.578 58.497 57.345 -0.710 0.000 1.283 257 W CB -0.456 28.863 29.460 -0.236 0.000 1.119 257 W HN -0.190 nan 8.180 nan 0.000 0.542 258 K N 0.863 121.198 120.400 -0.110 0.000 2.057 258 K HA -0.186 4.127 4.320 -0.012 0.000 0.207 258 K C 1.291 177.706 176.600 -0.308 0.000 1.049 258 K CA 1.836 58.031 56.287 -0.152 0.000 0.931 258 K CB -0.559 31.929 32.500 -0.020 0.000 0.714 258 K HN 0.083 nan 8.250 nan 0.000 0.440 259 D N 0.548 120.757 120.400 -0.318 0.000 2.224 259 D HA -0.111 4.522 4.640 -0.012 0.000 0.205 259 D C 1.776 177.781 176.300 -0.492 0.000 0.965 259 D CA 0.300 54.109 54.000 -0.319 0.000 0.852 259 D CB 0.044 40.720 40.800 -0.207 0.000 0.947 259 D HN 0.049 nan 8.370 nan 0.000 0.494 260 L N 0.701 121.431 121.223 -0.821 0.000 2.083 260 L HA -0.134 4.199 4.340 -0.012 0.000 0.209 260 L C 0.561 176.853 176.870 -0.965 0.000 1.083 260 L CA 1.262 55.418 54.840 -1.140 0.000 0.752 260 L CB -1.138 39.682 42.059 -2.064 0.000 0.899 260 L HN 0.110 nan 8.230 nan 0.000 0.433 261 D N -2.284 117.634 120.400 -0.803 0.000 2.772 261 D HA -0.271 4.362 4.640 -0.012 0.000 0.233 261 D C 1.084 177.138 176.300 -0.411 0.000 1.143 261 D CA 0.240 53.939 54.000 -0.503 0.000 0.700 261 D CB -1.109 39.494 40.800 -0.328 0.000 1.076 261 D HN 0.140 nan 8.370 nan 0.000 0.430 262 F N 0.163 119.780 119.950 -0.555 0.000 2.373 262 F HA -0.075 4.444 4.527 -0.013 0.000 0.300 262 F C 2.552 178.096 175.800 -0.425 0.000 1.080 262 F CA 1.444 59.158 58.000 -0.476 0.000 1.417 262 F CB -0.628 38.026 39.000 -0.575 0.000 1.070 262 F HN 0.329 nan 8.300 nan 0.000 0.546 263 Q N 0.740 120.370 119.800 -0.284 0.000 2.096 263 Q HA -0.239 4.094 4.340 -0.012 0.000 0.204 263 Q C 2.206 177.545 176.000 -1.101 0.000 0.982 263 Q CA 2.369 57.874 55.803 -0.498 0.000 0.850 263 Q CB 0.045 28.593 28.738 -0.316 0.000 0.901 263 Q HN 0.534 nan 8.270 nan 0.000 0.422 264 R N -1.290 118.819 120.500 -0.653 0.000 2.175 264 R HA 0.123 4.456 4.340 -0.012 0.000 0.202 264 R C 1.834 177.966 176.300 -0.280 0.000 1.018 264 R CA 0.521 56.286 56.100 -0.559 0.000 1.029 264 R CB -0.018 30.107 30.300 -0.293 0.000 0.959 264 R HN -0.039 nan 8.270 nan 0.000 0.480 265 K N 0.785 121.076 120.400 -0.182 0.000 2.243 265 K HA 0.180 4.493 4.320 -0.012 0.000 0.201 265 K C 0.153 176.746 176.600 -0.012 0.000 1.051 265 K CA 0.624 56.886 56.287 -0.043 0.000 0.970 265 K CB 0.327 32.838 32.500 0.018 0.000 0.755 265 K HN 0.107 nan 8.250 nan 0.000 0.465 266 L N 2.260 123.427 121.223 -0.093 0.000 2.384 266 L HA 0.224 4.557 4.340 -0.012 0.000 0.261 266 L C -1.910 174.913 176.870 -0.077 0.000 1.024 266 L CA -1.604 53.113 54.840 -0.204 0.000 0.899 266 L CB 1.495 43.242 42.059 -0.520 0.000 1.243 266 L HN -0.103 nan 8.230 nan 0.000 0.449 267 P HA -0.222 nan 4.420 nan 0.000 0.218 267 P C 1.026 178.475 177.300 0.247 0.000 1.148 267 P CA 1.598 64.973 63.100 0.459 0.000 0.822 267 P CB 0.012 31.908 31.700 0.326 0.000 0.784 268 Y N -1.099 119.301 120.300 0.166 0.000 2.517 268 Y HA 0.576 5.119 4.550 -0.013 0.000 0.281 268 Y C 1.207 177.173 175.900 0.110 0.000 1.125 268 Y CA -0.856 57.305 58.100 0.102 0.000 1.283 268 Y CB -1.190 37.307 38.460 0.062 0.000 1.042 268 Y HN -0.141 nan 8.280 nan 0.000 0.547 269 A N 1.986 124.632 122.820 -0.290 0.000 2.304 269 A HA 0.623 4.936 4.320 -0.012 0.000 0.271 269 A C 0.009 177.656 177.584 0.105 0.000 1.091 269 A CA -0.867 51.106 52.037 -0.106 0.000 0.812 269 A CB 0.421 19.264 19.000 -0.263 0.000 1.056 269 A HN 0.505 nan 8.150 nan 0.000 0.489 270 R N 0.590 121.187 120.500 0.162 0.000 2.643 270 R HA 0.415 4.748 4.340 -0.012 0.000 0.272 270 R C -1.033 175.422 176.300 0.259 0.000 0.995 270 R CA -0.793 55.414 56.100 0.178 0.000 1.032 270 R CB 1.022 31.397 30.300 0.125 0.000 1.126 270 R HN 0.704 nan 8.270 nan 0.000 0.505 271 D N 1.211 121.750 120.400 0.232 0.000 2.396 271 D HA 0.124 4.757 4.640 -0.012 0.000 0.225 271 D C -0.216 176.114 176.300 0.049 0.000 1.121 271 D CA -0.221 53.916 54.000 0.227 0.000 0.853 271 D CB 0.768 41.742 40.800 0.290 0.000 1.043 271 D HN 0.285 nan 8.370 nan 0.000 0.500 272 R N 3.500 123.968 120.500 -0.054 0.000 2.690 272 R HA 0.129 4.462 4.340 -0.012 0.000 0.419 272 R C 1.293 177.483 176.300 -0.183 0.000 1.090 272 R CA -0.220 55.839 56.100 -0.070 0.000 1.064 272 R CB 0.332 30.668 30.300 0.060 0.000 1.391 272 R HN 0.297 nan 8.270 nan 0.000 0.586 273 V N -0.071 119.620 119.914 -0.372 0.000 2.295 273 V HA -0.228 3.885 4.120 -0.012 0.000 0.246 273 V C 2.319 178.297 176.094 -0.193 0.000 1.049 273 V CA 1.845 63.912 62.300 -0.388 0.000 1.024 273 V CB -0.325 31.127 31.823 -0.618 0.000 0.648 273 V HN 0.028 nan 8.190 nan 0.000 0.447 274 V N -0.084 119.719 119.914 -0.184 0.000 2.295 274 V HA -0.242 3.871 4.120 -0.012 0.000 0.246 274 V C 2.511 178.459 176.094 -0.243 0.000 1.049 274 V CA 2.071 64.222 62.300 -0.248 0.000 1.024 274 V CB -0.742 30.885 31.823 -0.328 0.000 0.648 274 V HN 0.531 nan 8.190 nan 0.000 0.447 275 E N 0.865 120.892 120.200 -0.287 0.000 2.077 275 E HA -0.116 4.227 4.350 -0.012 0.000 0.193 275 E C 2.298 178.347 176.600 -0.919 0.000 0.989 275 E CA 1.385 57.429 56.400 -0.592 0.000 0.800 275 E CB -0.902 28.419 29.700 -0.632 0.000 0.746 275 E HN 0.573 nan 8.360 nan 0.000 0.452 276 G N 0.015 108.518 108.800 -0.496 0.000 2.459 276 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.217 276 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.217 276 G C 1.536 176.489 174.900 0.090 0.000 1.183 276 G CA 1.035 46.175 45.100 0.068 0.000 0.776 276 G HN 0.340 nan 8.290 nan 0.000 0.552 277 Y N 0.533 120.770 120.300 -0.104 0.000 2.165 277 Y HA -0.160 4.383 4.550 -0.012 0.000 0.286 277 Y C 2.324 178.157 175.900 -0.111 0.000 1.155 277 Y CA 1.901 59.933 58.100 -0.113 0.000 1.164 277 Y CB -0.466 37.877 38.460 -0.195 0.000 0.978 277 Y HN 0.184 nan 8.280 nan 0.000 0.513 278 F N -0.367 119.420 119.950 -0.271 0.000 2.126 278 F HA -0.272 4.248 4.527 -0.012 0.000 0.299 278 F C 1.872 177.553 175.800 -0.199 0.000 1.096 278 F CA 1.843 59.659 58.000 -0.307 0.000 1.255 278 F CB -0.601 38.211 39.000 -0.312 0.000 0.997 278 F HN 0.118 nan 8.300 nan 0.000 0.479 279 W N 0.416 121.711 121.300 -0.008 0.000 2.318 279 W HA -0.243 4.410 4.660 -0.012 0.000 0.313 279 W C 2.298 178.657 176.519 -0.267 0.000 1.221 279 W CA 0.923 58.220 57.345 -0.081 0.000 1.266 279 W CB -1.386 28.106 29.460 0.053 0.000 1.150 279 W HN 0.045 nan 8.180 nan 0.000 0.496 280 I N 0.923 121.461 120.570 -0.053 0.000 2.286 280 I HA -0.243 3.920 4.170 -0.012 0.000 0.248 280 I C 2.563 178.491 176.117 -0.315 0.000 1.115 280 I CA 1.982 63.166 61.300 -0.193 0.000 1.392 280 I CB -1.876 36.025 38.000 -0.165 0.000 1.065 280 I HN -0.029 nan 8.210 nan 0.000 0.418 281 S N 0.479 115.851 115.700 -0.546 0.000 2.481 281 S HA -0.030 4.433 4.470 -0.012 0.000 0.231 281 S C 2.128 176.530 174.600 -0.330 0.000 0.996 281 S CA 0.804 58.681 58.200 -0.538 0.000 0.942 281 S CB -0.890 61.804 63.200 -0.843 0.000 0.768 281 S HN 0.424 nan 8.310 nan 0.000 0.520 282 G N 1.515 110.097 108.800 -0.363 0.000 2.403 282 G HA2 -0.064 3.889 3.960 -0.012 0.000 0.216 282 G HA3 -0.064 3.889 3.960 -0.012 0.000 0.216 282 G C 1.382 176.178 174.900 -0.174 0.000 1.154 282 G CA 0.836 45.794 45.100 -0.236 0.000 0.784 282 G HN 0.469 nan 8.290 nan 0.000 0.538 283 V N 0.069 119.821 119.914 -0.271 0.000 2.343 283 V HA 0.020 4.133 4.120 -0.012 0.000 0.247 283 V C 0.615 176.428 176.094 -0.468 0.000 1.051 283 V CA 1.501 63.526 62.300 -0.458 0.000 1.036 283 V CB -0.901 30.506 31.823 -0.693 0.000 0.654 283 V HN 0.555 nan 8.190 nan 0.000 0.451 284 Y N -2.280 117.879 120.300 -0.235 0.000 2.480 284 Y HA 0.501 5.043 4.550 -0.013 0.000 0.329 284 Y C -0.225 175.586 175.900 -0.149 0.000 1.127 284 Y CA -3.005 54.963 58.100 -0.220 0.000 1.037 284 Y CB -0.175 38.048 38.460 -0.396 0.000 1.320 284 Y HN 0.056 nan 8.280 nan 0.000 0.446 285 F N -1.007 118.969 119.950 0.044 0.000 2.717 285 F HA 0.551 5.071 4.527 -0.011 0.000 0.297 285 F C 0.024 175.830 175.800 0.011 0.000 1.113 285 F CA -0.576 57.403 58.000 -0.035 0.000 1.319 285 F CB 0.117 39.079 39.000 -0.063 0.000 1.097 285 F HN 0.343 nan 8.300 nan 0.000 0.595 286 E N 2.917 122.612 120.200 -0.842 0.000 2.415 286 E HA 0.067 4.410 4.350 -0.012 0.000 0.262 286 E C -1.668 174.653 176.600 -0.466 0.000 1.038 286 E CA -1.231 54.627 56.400 -0.905 0.000 0.921 286 E CB -0.067 29.005 29.700 -1.046 0.000 0.950 286 E HN 0.016 nan 8.360 nan 0.000 0.438 287 P HA -0.289 nan 4.420 nan 0.000 0.216 287 P C 1.093 178.215 177.300 -0.297 0.000 1.153 287 P CA 1.528 64.475 63.100 -0.254 0.000 0.858 287 P CB 0.029 31.631 31.700 -0.163 0.000 0.789 288 Q N -1.709 117.817 119.800 -0.457 0.000 2.364 288 Q HA -0.171 4.162 4.340 -0.012 0.000 0.209 288 Q C 0.509 176.177 176.000 -0.553 0.000 0.977 288 Q CA 1.314 56.807 55.803 -0.516 0.000 0.885 288 Q CB -0.709 27.632 28.738 -0.662 0.000 0.941 288 Q HN 0.281 nan 8.270 nan 0.000 0.464 289 Y N 0.633 120.701 120.300 -0.387 0.000 2.625 289 Y HA 0.282 4.825 4.550 -0.012 0.000 0.285 289 Y C 2.005 177.612 175.900 -0.488 0.000 1.168 289 Y CA -0.561 57.176 58.100 -0.604 0.000 1.250 289 Y CB 0.269 38.086 38.460 -1.073 0.000 1.130 289 Y HN 0.144 nan 8.280 nan 0.000 0.526 290 S N 0.244 115.840 115.700 -0.173 0.000 2.348 290 S HA -0.165 4.298 4.470 -0.012 0.000 0.221 290 S C 2.172 176.718 174.600 -0.090 0.000 1.033 290 S CA 1.171 59.309 58.200 -0.103 0.000 1.010 290 S CB -0.269 62.882 63.200 -0.082 0.000 0.891 290 S HN 0.622 nan 8.310 nan 0.000 0.442 291 L N 0.892 122.061 121.223 -0.090 0.000 2.042 291 L HA -0.087 4.246 4.340 -0.012 0.000 0.210 291 L C 2.494 179.317 176.870 -0.078 0.000 1.076 291 L CA 1.852 56.650 54.840 -0.069 0.000 0.749 291 L CB -1.319 40.712 42.059 -0.047 0.000 0.893 291 L HN 0.549 nan 8.230 nan 0.000 0.432 292 G N -0.609 108.118 108.800 -0.121 0.000 2.446 292 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.217 292 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.217 292 G C 1.669 176.556 174.900 -0.023 0.000 1.168 292 G CA 0.597 45.632 45.100 -0.109 0.000 0.771 292 G HN 0.335 nan 8.290 nan 0.000 0.551 293 R N -0.134 120.321 120.500 -0.075 0.000 2.096 293 R HA -0.010 4.323 4.340 -0.012 0.000 0.235 293 R C 2.559 178.873 176.300 0.022 0.000 1.127 293 R CA 1.322 57.432 56.100 0.016 0.000 0.968 293 R CB -0.150 30.136 30.300 -0.023 0.000 0.861 293 R HN 0.215 nan 8.270 nan 0.000 0.440 294 K N 0.671 121.066 120.400 -0.009 0.000 2.002 294 K HA -0.077 4.236 4.320 -0.012 0.000 0.209 294 K C 2.004 178.534 176.600 -0.117 0.000 1.048 294 K CA 1.685 57.944 56.287 -0.048 0.000 0.930 294 K CB -0.038 32.418 32.500 -0.072 0.000 0.714 294 K HN 0.037 nan 8.250 nan 0.000 0.438 295 M N -0.408 119.123 119.600 -0.115 0.000 2.099 295 M HA -0.127 4.346 4.480 -0.012 0.000 0.262 295 M C 1.998 178.209 176.300 -0.147 0.000 1.067 295 M CA 1.078 56.282 55.300 -0.161 0.000 1.124 295 M CB -0.365 32.157 32.600 -0.131 0.000 1.353 295 M HN 0.117 nan 8.290 nan 0.000 0.410 296 L N 0.396 121.575 121.223 -0.073 0.000 2.127 296 L HA -0.147 4.186 4.340 -0.012 0.000 0.211 296 L C 2.304 179.156 176.870 -0.029 0.000 1.089 296 L CA 1.941 56.749 54.840 -0.053 0.000 0.757 296 L CB -0.958 41.091 42.059 -0.017 0.000 0.899 296 L HN 0.256 nan 8.230 nan 0.000 0.434 297 T N -0.739 113.803 114.554 -0.019 0.000 2.777 297 T HA -0.152 4.191 4.350 -0.012 0.000 0.266 297 T C 1.866 176.572 174.700 0.011 0.000 1.040 297 T CA 1.338 63.459 62.100 0.036 0.000 1.141 297 T CB -0.060 68.874 68.868 0.110 0.000 0.868 297 T HN 0.346 nan 8.240 nan 0.000 0.444 298 K N 0.688 120.989 120.400 -0.165 0.000 2.097 298 K HA -0.038 4.275 4.320 -0.012 0.000 0.206 298 K C 2.321 178.927 176.600 0.009 0.000 1.049 298 K CA 0.902 57.005 56.287 -0.307 0.000 0.933 298 K CB -0.489 31.577 32.500 -0.723 0.000 0.717 298 K HN 0.169 nan 8.250 nan 0.000 0.442 299 V N 1.948 121.838 119.914 -0.041 0.000 2.295 299 V HA -0.243 3.870 4.120 -0.012 0.000 0.246 299 V C 2.226 178.423 176.094 0.172 0.000 1.049 299 V CA 1.585 63.908 62.300 0.038 0.000 1.024 299 V CB -0.283 31.504 31.823 -0.061 0.000 0.648 299 V HN 0.311 nan 8.190 nan 0.000 0.447 300 I N -0.237 120.424 120.570 0.152 0.000 2.394 300 I HA -0.193 3.970 4.170 -0.012 0.000 0.251 300 I C 2.443 178.738 176.117 0.296 0.000 1.136 300 I CA 1.332 62.760 61.300 0.214 0.000 1.425 300 I CB -0.262 37.873 38.000 0.226 0.000 1.079 300 I HN 0.291 nan 8.210 nan 0.000 0.425 301 A N 0.734 123.739 122.820 0.308 0.000 1.858 301 A HA -0.239 4.074 4.320 -0.012 0.000 0.216 301 A C 2.204 180.105 177.584 0.528 0.000 1.190 301 A CA 1.741 53.997 52.037 0.365 0.000 0.617 301 A CB -0.557 18.692 19.000 0.415 0.000 0.827 301 A HN 0.400 nan 8.150 nan 0.000 0.443 302 M N -0.241 119.709 119.600 0.583 0.000 2.213 302 M HA -0.093 4.380 4.480 -0.012 0.000 0.263 302 M C 2.424 178.980 176.300 0.426 0.000 1.062 302 M CA 1.374 57.000 55.300 0.544 0.000 1.105 302 M CB -1.675 31.237 32.600 0.520 0.000 1.385 302 M HN 0.501 nan 8.290 nan 0.000 0.417 303 A N -0.480 122.568 122.820 0.380 0.000 1.933 303 A HA -0.104 4.209 4.320 -0.012 0.000 0.218 303 A C 2.478 180.281 177.584 0.365 0.000 1.175 303 A CA 2.031 54.281 52.037 0.354 0.000 0.628 303 A CB -0.690 18.481 19.000 0.284 0.000 0.814 303 A HN 0.499 nan 8.150 nan 0.000 0.444 304 S N -0.029 115.878 115.700 0.344 0.000 2.387 304 S HA -0.046 4.417 4.470 -0.012 0.000 0.226 304 S C 1.782 176.567 174.600 0.308 0.000 1.026 304 S CA 1.081 59.470 58.200 0.314 0.000 0.972 304 S CB -0.291 63.104 63.200 0.326 0.000 0.814 304 S HN 0.479 nan 8.310 nan 0.000 0.477 305 I N 1.542 122.318 120.570 0.344 0.000 2.179 305 I HA -0.110 4.053 4.170 -0.012 0.000 0.242 305 I C 2.309 178.605 176.117 0.298 0.000 1.088 305 I CA 1.080 62.536 61.300 0.261 0.000 1.357 305 I CB -1.402 36.697 38.000 0.164 0.000 1.051 305 I HN 0.156 nan 8.210 nan 0.000 0.409 306 V N 1.254 121.394 119.914 0.376 0.000 2.287 306 V HA -0.306 3.807 4.120 -0.012 0.000 0.248 306 V C 2.454 178.871 176.094 0.538 0.000 1.053 306 V CA 2.275 64.885 62.300 0.516 0.000 1.027 306 V CB -0.661 31.491 31.823 0.547 0.000 0.646 306 V HN 0.388 nan 8.190 nan 0.000 0.447 307 D N 0.122 120.739 120.400 0.362 0.000 2.104 307 D HA -0.210 4.423 4.640 -0.012 0.000 0.194 307 D C 1.839 178.185 176.300 0.078 0.000 0.994 307 D CA 1.605 55.594 54.000 -0.018 0.000 0.830 307 D CB -0.259 40.503 40.800 -0.062 0.000 0.959 307 D HN 0.417 nan 8.370 nan 0.000 0.452 308 D N -0.741 119.772 120.400 0.189 0.000 2.144 308 D HA -0.107 4.526 4.640 -0.012 0.000 0.199 308 D C 2.005 178.447 176.300 0.236 0.000 0.984 308 D CA 1.395 55.530 54.000 0.224 0.000 0.834 308 D CB -0.529 40.442 40.800 0.286 0.000 0.955 308 D HN 0.298 nan 8.370 nan 0.000 0.465 309 T N -0.044 114.665 114.554 0.258 0.000 2.788 309 T HA -0.172 4.171 4.350 -0.012 0.000 0.268 309 T C 1.805 176.367 174.700 -0.230 0.000 1.044 309 T CA 0.880 62.924 62.100 -0.094 0.000 1.139 309 T CB -0.456 68.293 68.868 -0.197 0.000 0.867 309 T HN 0.245 nan 8.240 nan 0.000 0.454 310 Y N 1.526 121.802 120.300 -0.041 0.000 2.373 310 Y HA -0.017 4.525 4.550 -0.014 0.000 0.293 310 Y C 1.748 177.603 175.900 -0.074 0.000 1.129 310 Y CA 0.655 58.730 58.100 -0.042 0.000 1.226 310 Y CB -0.030 38.410 38.460 -0.034 0.000 1.000 310 Y HN 0.174 nan 8.280 nan 0.000 0.549 311 D N -0.905 119.523 120.400 0.047 0.000 2.342 311 D HA 0.040 4.673 4.640 -0.012 0.000 0.221 311 D C 0.978 177.227 176.300 -0.085 0.000 1.101 311 D CA 0.248 54.245 54.000 -0.006 0.000 0.837 311 D CB -0.129 40.675 40.800 0.007 0.000 0.938 311 D HN 0.241 nan 8.370 nan 0.000 0.508 312 S N -0.758 114.856 115.700 -0.144 0.000 2.495 312 S HA 0.167 4.630 4.470 -0.012 0.000 0.273 312 S C 0.791 175.215 174.600 -0.293 0.000 1.156 312 S CA -0.443 57.601 58.200 -0.259 0.000 1.032 312 S CB 0.100 63.058 63.200 -0.403 0.000 1.160 312 S HN -0.004 nan 8.310 nan 0.000 0.489 313 Y N 1.127 121.347 120.300 -0.134 0.000 2.462 313 Y HA 0.494 5.037 4.550 -0.012 0.000 0.293 313 Y C 1.356 177.183 175.900 -0.123 0.000 1.195 313 Y CA -0.285 57.751 58.100 -0.107 0.000 1.276 313 Y CB -1.152 37.242 38.460 -0.110 0.000 1.082 313 Y HN 0.722 nan 8.280 nan 0.000 0.514 314 A N 0.734 123.528 122.820 -0.044 0.000 2.531 314 A HA 0.276 4.589 4.320 -0.012 0.000 0.236 314 A C 0.873 178.471 177.584 0.024 0.000 1.062 314 A CA 0.307 52.329 52.037 -0.026 0.000 0.760 314 A CB -0.211 18.709 19.000 -0.134 0.000 0.995 314 A HN 0.368 nan 8.150 nan 0.000 0.501 315 T N -0.148 114.431 114.554 0.041 0.000 2.918 315 T HA 0.335 4.678 4.350 -0.012 0.000 0.283 315 T C 0.845 175.610 174.700 0.109 0.000 1.001 315 T CA -0.126 62.024 62.100 0.084 0.000 1.041 315 T CB 0.496 69.408 68.868 0.074 0.000 1.028 315 T HN 0.573 nan 8.240 nan 0.000 0.511 316 Y N 1.658 121.974 120.300 0.026 0.000 2.139 316 Y HA -0.181 4.363 4.550 -0.010 0.000 0.282 316 Y C 2.191 178.103 175.900 0.020 0.000 1.179 316 Y CA 2.163 60.283 58.100 0.033 0.000 1.161 316 Y CB -0.526 37.961 38.460 0.045 0.000 0.970 316 Y HN 0.804 nan 8.280 nan 0.000 0.511 317 E N -0.086 120.129 120.200 0.025 0.000 2.338 317 E HA -0.130 4.213 4.350 -0.012 0.000 0.197 317 E C 1.915 178.458 176.600 -0.095 0.000 1.007 317 E CA 1.321 57.679 56.400 -0.069 0.000 0.849 317 E CB -0.091 29.617 29.700 0.014 0.000 0.774 317 E HN 0.644 nan 8.360 nan 0.000 0.506 318 E N -0.426 119.731 120.200 -0.072 0.000 2.216 318 E HA 0.052 4.395 4.350 -0.012 0.000 0.192 318 E C 1.741 178.252 176.600 -0.149 0.000 0.973 318 E CA 0.147 56.491 56.400 -0.093 0.000 0.851 318 E CB 0.145 29.818 29.700 -0.045 0.000 0.804 318 E HN 0.206 nan 8.360 nan 0.000 0.477 319 L N 0.970 122.097 121.223 -0.159 0.000 2.156 319 L HA -0.111 4.222 4.340 -0.012 0.000 0.208 319 L C 2.575 179.390 176.870 -0.093 0.000 1.095 319 L CA 0.526 55.272 54.840 -0.157 0.000 0.770 319 L CB -0.439 41.570 42.059 -0.084 0.000 0.914 319 L HN 0.254 nan 8.230 nan 0.000 0.439 320 I N -1.135 119.298 120.570 -0.229 0.000 2.179 320 I HA -0.102 4.061 4.170 -0.012 0.000 0.242 320 I C -0.677 175.378 176.117 -0.103 0.000 1.088 320 I CA 1.439 62.617 61.300 -0.203 0.000 1.357 320 I CB -2.074 35.719 38.000 -0.345 0.000 1.051 320 I HN 0.039 nan 8.210 nan 0.000 0.409 321 P HA -0.198 nan 4.420 nan 0.000 0.218 321 P C 1.616 178.871 177.300 -0.074 0.000 1.148 321 P CA 1.565 64.611 63.100 -0.091 0.000 0.822 321 P CB -0.355 31.287 31.700 -0.097 0.000 0.784 322 Y N 0.719 120.895 120.300 -0.207 0.000 2.114 322 Y HA -0.195 4.350 4.550 -0.008 0.000 0.284 322 Y C 2.234 178.077 175.900 -0.095 0.000 1.143 322 Y CA 2.005 59.975 58.100 -0.217 0.000 1.135 322 Y CB -1.226 37.062 38.460 -0.288 0.000 0.980 322 Y HN -0.092 nan 8.280 nan 0.000 0.499 323 T N 0.650 115.219 114.554 0.026 0.000 2.746 323 T HA -0.226 4.117 4.350 -0.012 0.000 0.267 323 T C 1.908 176.587 174.700 -0.035 0.000 1.039 323 T CA 1.522 63.648 62.100 0.042 0.000 1.142 323 T CB -0.521 68.430 68.868 0.139 0.000 0.866 323 T HN 0.492 nan 8.240 nan 0.000 0.444 324 N N 1.069 119.737 118.700 -0.053 0.000 2.120 324 N HA -0.124 4.609 4.740 -0.012 0.000 0.188 324 N C 2.112 177.578 175.510 -0.074 0.000 1.024 324 N CA 1.320 54.336 53.050 -0.056 0.000 0.852 324 N CB -0.161 38.289 38.487 -0.063 0.000 1.003 324 N HN 0.398 nan 8.380 nan 0.000 0.424 325 A N 1.336 124.060 122.820 -0.159 0.000 1.930 325 A HA -0.044 4.269 4.320 -0.012 0.000 0.217 325 A C 2.253 179.817 177.584 -0.033 0.000 1.175 325 A CA 0.724 52.622 52.037 -0.232 0.000 0.627 325 A CB -0.504 18.119 19.000 -0.628 0.000 0.815 325 A HN 0.335 nan 8.150 nan 0.000 0.443 326 I N -0.504 120.038 120.570 -0.047 0.000 2.226 326 I HA -0.257 3.906 4.170 -0.012 0.000 0.245 326 I C 2.486 178.704 176.117 0.168 0.000 1.100 326 I CA 1.566 62.897 61.300 0.051 0.000 1.374 326 I CB -0.459 37.501 38.000 -0.067 0.000 1.057 326 I HN 0.430 nan 8.210 nan 0.000 0.413 327 E N 0.669 120.920 120.200 0.084 0.000 2.077 327 E HA -0.228 4.115 4.350 -0.012 0.000 0.193 327 E C 2.349 179.019 176.600 0.117 0.000 0.989 327 E CA 1.197 57.647 56.400 0.084 0.000 0.800 327 E CB -0.042 29.672 29.700 0.023 0.000 0.746 327 E HN 0.421 nan 8.360 nan 0.000 0.452 328 R N -0.496 120.067 120.500 0.106 0.000 2.115 328 R HA -0.077 4.256 4.340 -0.012 0.000 0.226 328 R C 0.179 176.618 176.300 0.232 0.000 1.100 328 R CA 0.380 56.548 56.100 0.115 0.000 0.980 328 R CB 0.013 30.350 30.300 0.062 0.000 0.875 328 R HN 0.273 nan 8.270 nan 0.000 0.445 329 W N 2.292 123.618 121.300 0.043 0.000 4.870 329 W HA -0.233 4.416 4.660 -0.018 0.000 0.435 329 W C -1.324 175.209 176.519 0.024 0.000 1.775 329 W CA 0.981 58.340 57.345 0.024 0.000 0.796 329 W CB -1.080 28.331 29.460 -0.082 0.000 2.911 329 W HN 0.235 nan 8.180 nan 0.000 0.999 330 D N 2.769 123.275 120.400 0.177 0.000 2.769 330 D HA 0.123 4.756 4.640 -0.012 0.000 0.219 330 D C 0.513 176.892 176.300 0.131 0.000 1.245 330 D CA -0.168 53.918 54.000 0.144 0.000 0.801 330 D CB 0.805 41.681 40.800 0.128 0.000 1.598 330 D HN 0.139 nan 8.370 nan 0.000 0.485 331 I N 2.661 123.281 120.570 0.084 0.000 2.423 331 I HA -0.213 3.950 4.170 -0.012 0.000 0.254 331 I C 1.733 177.914 176.117 0.107 0.000 1.151 331 I CA 1.133 62.490 61.300 0.094 0.000 1.421 331 I CB 0.144 38.175 38.000 0.052 0.000 1.079 331 I HN 0.335 nan 8.210 nan 0.000 0.431 332 K N -0.279 120.167 120.400 0.077 0.000 2.280 332 K HA -0.146 4.167 4.320 -0.012 0.000 0.202 332 K C 1.911 178.523 176.600 0.020 0.000 1.047 332 K CA 1.283 57.596 56.287 0.044 0.000 0.942 332 K CB -0.223 32.296 32.500 0.032 0.000 0.739 332 K HN 0.465 nan 8.250 nan 0.000 0.457 333 C N 0.610 119.929 119.300 0.033 0.000 2.481 333 C HA 0.054 4.507 4.460 -0.012 0.000 0.275 333 C C 2.275 177.133 174.990 -0.220 0.000 1.419 333 C CA -0.175 58.785 59.018 -0.096 0.000 1.773 333 C CB -0.729 26.931 27.740 -0.133 0.000 1.862 333 C HN 0.474 nan 8.230 nan 0.000 0.530 334 I N 1.369 121.896 120.570 -0.071 0.000 2.454 334 I HA -0.189 3.974 4.170 -0.012 0.000 0.254 334 I C 1.552 177.618 176.117 -0.085 0.000 1.156 334 I CA 1.554 62.812 61.300 -0.070 0.000 1.433 334 I CB -0.151 37.924 38.000 0.125 0.000 1.082 334 I HN 0.307 nan 8.210 nan 0.000 0.432 335 D N 0.601 120.965 120.400 -0.059 0.000 2.347 335 D HA -0.084 4.549 4.640 -0.012 0.000 0.215 335 D C 1.513 177.769 176.300 -0.073 0.000 0.976 335 D CA 0.625 54.595 54.000 -0.049 0.000 0.884 335 D CB -0.001 40.783 40.800 -0.026 0.000 0.915 335 D HN 0.364 nan 8.370 nan 0.000 0.526 336 E N 0.359 120.491 120.200 -0.113 0.000 2.463 336 E HA 0.143 4.486 4.350 -0.012 0.000 0.193 336 E C 0.969 177.488 176.600 -0.136 0.000 1.041 336 E CA -0.107 56.225 56.400 -0.114 0.000 0.879 336 E CB 0.486 30.116 29.700 -0.116 0.000 0.997 336 E HN 0.492 nan 8.360 nan 0.000 0.478 337 I N -2.710 117.766 120.570 -0.158 0.000 2.846 337 I HA 0.565 4.728 4.170 -0.012 0.000 0.307 337 I C -2.598 173.438 176.117 -0.135 0.000 1.053 337 I CA -3.077 58.126 61.300 -0.161 0.000 1.050 337 I CB 1.735 39.610 38.000 -0.208 0.000 1.239 337 I HN -0.367 nan 8.210 nan 0.000 0.439 338 P HA -0.006 nan 4.420 nan 0.000 0.264 338 P C 0.329 177.548 177.300 -0.135 0.000 1.183 338 P CA 0.280 63.309 63.100 -0.119 0.000 0.763 338 P CB 0.638 32.245 31.700 -0.155 0.000 0.807 339 E N 3.278 123.470 120.200 -0.013 0.000 2.114 339 E HA -0.262 4.081 4.350 -0.012 0.000 0.199 339 E C 1.462 178.079 176.600 0.029 0.000 1.008 339 E CA 1.798 58.208 56.400 0.016 0.000 0.810 339 E CB -0.836 28.900 29.700 0.060 0.000 0.739 339 E HN 0.665 nan 8.360 nan 0.000 0.456 340 Y N -1.407 118.885 120.300 -0.012 0.000 2.616 340 Y HA 0.156 4.700 4.550 -0.009 0.000 0.296 340 Y C 1.635 177.545 175.900 0.017 0.000 1.154 340 Y CA 0.600 58.709 58.100 0.015 0.000 1.325 340 Y CB -0.257 38.217 38.460 0.023 0.000 1.007 340 Y HN 0.001 nan 8.280 nan 0.000 0.542 341 M N -0.005 119.262 119.600 -0.555 0.000 2.492 341 M HA 0.072 4.545 4.480 -0.012 0.000 0.255 341 M C 1.763 178.022 176.300 -0.068 0.000 1.139 341 M CA 0.516 55.546 55.300 -0.450 0.000 1.096 341 M CB 0.185 32.388 32.600 -0.663 0.000 1.360 341 M HN 0.096 nan 8.290 nan 0.000 0.480 342 K N 0.709 121.086 120.400 -0.038 0.000 2.074 342 K HA -0.155 4.158 4.320 -0.012 0.000 0.209 342 K C -0.896 175.775 176.600 0.118 0.000 1.048 342 K CA 1.427 57.750 56.287 0.060 0.000 0.926 342 K CB -1.325 31.196 32.500 0.034 0.000 0.713 342 K HN 0.206 nan 8.250 nan 0.000 0.444 343 P HA -0.178 nan 4.420 nan 0.000 0.216 343 P C 1.440 178.848 177.300 0.180 0.000 1.150 343 P CA 1.703 64.894 63.100 0.151 0.000 0.837 343 P CB 0.000 31.791 31.700 0.151 0.000 0.786 344 S N -2.251 113.486 115.700 0.062 0.000 2.387 344 S HA -0.186 4.277 4.470 -0.012 0.000 0.226 344 S C 2.098 176.800 174.600 0.172 0.000 1.026 344 S CA 0.574 58.803 58.200 0.048 0.000 0.972 344 S CB -1.680 61.538 63.200 0.030 0.000 0.814 344 S HN 0.053 nan 8.310 nan 0.000 0.477 345 Y N 3.025 123.360 120.300 0.059 0.000 2.133 345 Y HA -0.046 4.494 4.550 -0.017 0.000 0.287 345 Y C 2.508 178.371 175.900 -0.062 0.000 1.134 345 Y CA 2.047 60.120 58.100 -0.045 0.000 1.133 345 Y CB -0.547 37.875 38.460 -0.063 0.000 0.987 345 Y HN 0.291 nan 8.280 nan 0.000 0.502 346 K N 0.719 121.147 120.400 0.046 0.000 2.032 346 K HA -0.148 4.165 4.320 -0.012 0.000 0.209 346 K C 2.119 178.721 176.600 0.005 0.000 1.048 346 K CA 1.824 58.103 56.287 -0.012 0.000 0.927 346 K CB -0.915 31.627 32.500 0.069 0.000 0.712 346 K HN 0.307 nan 8.250 nan 0.000 0.441 347 A N 0.651 123.542 122.820 0.119 0.000 1.933 347 A HA -0.094 4.219 4.320 -0.012 0.000 0.218 347 A C 2.167 179.886 177.584 0.225 0.000 1.175 347 A CA 1.598 53.765 52.037 0.217 0.000 0.628 347 A CB -0.744 18.494 19.000 0.397 0.000 0.814 347 A HN 0.400 nan 8.150 nan 0.000 0.444 348 L N 0.038 121.325 121.223 0.107 0.000 1.976 348 L HA -0.140 4.193 4.340 -0.012 0.000 0.209 348 L C 2.344 179.232 176.870 0.030 0.000 1.071 348 L CA 1.811 56.696 54.840 0.075 0.000 0.746 348 L CB -0.457 41.512 42.059 -0.151 0.000 0.890 348 L HN 0.411 nan 8.230 nan 0.000 0.432 349 L N -0.646 120.383 121.223 -0.323 0.000 2.081 349 L HA -0.250 4.083 4.340 -0.012 0.000 0.212 349 L C 2.298 179.243 176.870 0.125 0.000 1.080 349 L CA 1.559 56.271 54.840 -0.213 0.000 0.754 349 L CB -1.171 40.631 42.059 -0.428 0.000 0.893 349 L HN 0.355 nan 8.230 nan 0.000 0.433 350 D N -0.074 120.388 120.400 0.103 0.000 2.117 350 D HA -0.136 4.497 4.640 -0.012 0.000 0.197 350 D C 2.361 178.769 176.300 0.179 0.000 0.987 350 D CA 0.958 55.046 54.000 0.146 0.000 0.829 350 D CB -0.168 40.723 40.800 0.151 0.000 0.961 350 D HN 0.078 nan 8.370 nan 0.000 0.460 351 V N 0.350 120.399 119.914 0.225 0.000 2.287 351 V HA -0.274 3.839 4.120 -0.012 0.000 0.248 351 V C 2.026 178.133 176.094 0.021 0.000 1.053 351 V CA 1.556 63.914 62.300 0.096 0.000 1.027 351 V CB -0.617 31.261 31.823 0.091 0.000 0.646 351 V HN 0.252 nan 8.190 nan 0.000 0.447 352 Y N -0.160 120.240 120.300 0.167 0.000 2.337 352 Y HA -0.128 4.417 4.550 -0.009 0.000 0.293 352 Y C 2.530 178.484 175.900 0.090 0.000 1.123 352 Y CA 1.363 59.550 58.100 0.145 0.000 1.201 352 Y CB -0.150 38.469 38.460 0.266 0.000 1.011 352 Y HN 0.259 nan 8.280 nan 0.000 0.545 353 E N 1.080 121.434 120.200 0.257 0.000 2.110 353 E HA -0.231 4.112 4.350 -0.012 0.000 0.193 353 E C 1.970 178.614 176.600 0.074 0.000 0.988 353 E CA 1.559 58.046 56.400 0.146 0.000 0.804 353 E CB -0.151 29.629 29.700 0.133 0.000 0.745 353 E HN 0.526 nan 8.360 nan 0.000 0.458 354 E N -0.529 119.702 120.200 0.053 0.000 2.106 354 E HA -0.194 4.149 4.350 -0.012 0.000 0.192 354 E C 2.053 178.635 176.600 -0.029 0.000 0.984 354 E CA 1.212 57.613 56.400 0.002 0.000 0.806 354 E CB -0.118 29.568 29.700 -0.025 0.000 0.750 354 E HN 0.341 nan 8.360 nan 0.000 0.458 355 M N 0.033 119.603 119.600 -0.049 0.000 2.108 355 M HA -0.194 4.279 4.480 -0.012 0.000 0.261 355 M C 2.327 178.603 176.300 -0.041 0.000 1.066 355 M CA 1.217 56.474 55.300 -0.072 0.000 1.107 355 M CB -0.117 32.415 32.600 -0.114 0.000 1.356 355 M HN 0.076 nan 8.290 nan 0.000 0.406 356 V N -0.042 119.865 119.914 -0.013 0.000 2.287 356 V HA -0.308 3.805 4.120 -0.012 0.000 0.248 356 V C 2.223 178.308 176.094 -0.015 0.000 1.053 356 V CA 1.941 64.232 62.300 -0.015 0.000 1.027 356 V CB -0.661 31.165 31.823 0.005 0.000 0.646 356 V HN 0.462 nan 8.190 nan 0.000 0.447 357 Q N -0.521 119.275 119.800 -0.008 0.000 2.084 357 Q HA -0.091 4.242 4.340 -0.012 0.000 0.202 357 Q C 2.113 178.100 176.000 -0.021 0.000 0.978 357 Q CA 1.552 57.349 55.803 -0.011 0.000 0.844 357 Q CB -0.328 28.407 28.738 -0.004 0.000 0.898 357 Q HN 0.557 nan 8.270 nan 0.000 0.426 358 L N -0.943 120.264 121.223 -0.027 0.000 2.275 358 L HA -0.091 4.242 4.340 -0.012 0.000 0.215 358 L C 1.466 178.325 176.870 -0.018 0.000 1.119 358 L CA 0.472 55.294 54.840 -0.029 0.000 0.790 358 L CB 0.102 42.136 42.059 -0.041 0.000 0.919 358 L HN 0.085 nan 8.230 nan 0.000 0.443 359 V N -1.251 118.653 119.914 -0.017 0.000 3.605 359 V HA 0.174 4.287 4.120 -0.012 0.000 0.284 359 V C 2.111 178.208 176.094 0.006 0.000 1.386 359 V CA 0.833 63.134 62.300 0.001 0.000 1.053 359 V CB 0.811 32.618 31.823 -0.027 0.000 0.857 359 V HN 0.321 nan 8.190 nan 0.000 0.436 360 A N 1.077 123.888 122.820 -0.015 0.000 2.067 360 A HA -0.182 4.131 4.320 -0.012 0.000 0.219 360 A C 1.961 179.520 177.584 -0.042 0.000 1.158 360 A CA 1.543 53.571 52.037 -0.014 0.000 0.661 360 A CB -0.250 18.740 19.000 -0.016 0.000 0.801 360 A HN 0.783 nan 8.150 nan 0.000 0.452 361 E N -1.058 119.082 120.200 -0.099 0.000 2.409 361 E HA -0.180 4.163 4.350 -0.012 0.000 0.198 361 E C 0.653 177.010 176.600 -0.404 0.000 1.024 361 E CA 1.509 57.769 56.400 -0.234 0.000 0.861 361 E CB -0.440 29.085 29.700 -0.292 0.000 0.788 361 E HN 0.816 nan 8.360 nan 0.000 0.521 362 H N -0.975 118.103 119.070 0.013 0.000 2.767 362 H HA 0.330 4.879 4.556 -0.012 0.000 0.260 362 H C 0.538 175.894 175.328 0.048 0.000 1.172 362 H CA -0.099 55.965 56.048 0.026 0.000 1.048 362 H CB 1.584 31.361 29.762 0.025 0.000 1.697 362 H HN 0.282 nan 8.280 nan 0.000 0.606 363 G N 1.852 110.718 108.800 0.110 0.000 2.249 363 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.273 363 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.273 363 G C 0.776 175.778 174.900 0.171 0.000 1.036 363 G CA 0.155 45.324 45.100 0.115 0.000 0.824 363 G HN 0.486 nan 8.290 nan 0.000 0.504 364 R N -0.828 119.733 120.500 0.103 0.000 2.515 364 R HA 0.191 4.524 4.340 -0.012 0.000 0.294 364 R C 1.862 178.019 176.300 -0.239 0.000 1.021 364 R CA 0.149 56.235 56.100 -0.024 0.000 1.081 364 R CB 0.127 30.412 30.300 -0.026 0.000 1.263 364 R HN 0.452 nan 8.270 nan 0.000 0.557 365 Q N 0.251 120.007 119.800 -0.072 0.000 2.181 365 Q HA -0.212 4.121 4.340 -0.012 0.000 0.205 365 Q C 1.448 177.356 176.000 -0.153 0.000 0.980 365 Q CA 1.802 57.549 55.803 -0.092 0.000 0.862 365 Q CB -0.481 28.250 28.738 -0.012 0.000 0.905 365 Q HN 0.621 nan 8.270 nan 0.000 0.429 366 Y N -0.191 120.079 120.300 -0.050 0.000 2.315 366 Y HA -0.145 4.395 4.550 -0.017 0.000 0.288 366 Y C 1.601 177.422 175.900 -0.132 0.000 1.154 366 Y CA 0.975 59.037 58.100 -0.064 0.000 1.229 366 Y CB -0.437 38.014 38.460 -0.015 0.000 0.980 366 Y HN -0.072 nan 8.280 nan 0.000 0.540 367 R N 0.546 120.401 120.500 -1.074 0.000 2.120 367 R HA -0.066 4.267 4.340 -0.012 0.000 0.234 367 R C 2.117 178.107 176.300 -0.516 0.000 1.123 367 R CA 1.383 56.830 56.100 -1.088 0.000 0.975 367 R CB -0.518 29.230 30.300 -0.920 0.000 0.866 367 R HN 0.364 nan 8.270 nan 0.000 0.446 368 V N 1.027 120.765 119.914 -0.294 0.000 2.515 368 V HA -0.190 3.923 4.120 -0.012 0.000 0.250 368 V C 2.168 178.183 176.094 -0.132 0.000 1.058 368 V CA 1.767 63.988 62.300 -0.132 0.000 1.064 368 V CB -0.390 31.387 31.823 -0.076 0.000 0.675 368 V HN 0.225 nan 8.190 nan 0.000 0.461 369 E N -0.027 120.048 120.200 -0.209 0.000 2.110 369 E HA -0.214 4.129 4.350 -0.012 0.000 0.193 369 E C 1.937 178.340 176.600 -0.328 0.000 0.988 369 E CA 1.664 57.876 56.400 -0.313 0.000 0.804 369 E CB -0.394 29.096 29.700 -0.351 0.000 0.745 369 E HN 0.715 nan 8.360 nan 0.000 0.458 370 Y N -0.427 119.752 120.300 -0.202 0.000 2.242 370 Y HA -0.047 4.504 4.550 0.001 0.000 0.291 370 Y C 2.261 178.142 175.900 -0.032 0.000 1.137 370 Y CA 1.082 59.131 58.100 -0.086 0.000 1.181 370 Y CB -0.421 38.037 38.460 -0.004 0.000 0.989 370 Y HN 0.157 nan 8.280 nan 0.000 0.527 371 A N 0.180 123.076 122.820 0.126 0.000 1.897 371 A HA -0.178 4.135 4.320 -0.012 0.000 0.215 371 A C 2.228 179.848 177.584 0.060 0.000 1.181 371 A CA 1.578 53.707 52.037 0.153 0.000 0.620 371 A CB -0.564 18.555 19.000 0.198 0.000 0.821 371 A HN 0.372 nan 8.150 nan 0.000 0.443 372 K N -0.156 120.145 120.400 -0.165 0.000 2.032 372 K HA -0.229 4.084 4.320 -0.012 0.000 0.209 372 K C 1.574 177.882 176.600 -0.487 0.000 1.048 372 K CA 1.800 57.669 56.287 -0.697 0.000 0.927 372 K CB -0.279 31.580 32.500 -1.068 0.000 0.712 372 K HN 0.410 nan 8.250 nan 0.000 0.441 373 N N 0.648 119.160 118.700 -0.313 0.000 2.223 373 N HA -0.133 4.600 4.740 -0.012 0.000 0.185 373 N C 1.612 177.051 175.510 -0.118 0.000 1.016 373 N CA 1.252 54.176 53.050 -0.209 0.000 0.863 373 N CB -0.310 38.072 38.487 -0.175 0.000 0.983 373 N HN 0.323 nan 8.380 nan 0.000 0.429 374 A N 0.738 123.520 122.820 -0.064 0.000 1.930 374 A HA -0.078 4.235 4.320 -0.012 0.000 0.217 374 A C 2.253 179.804 177.584 -0.055 0.000 1.175 374 A CA 1.264 53.278 52.037 -0.038 0.000 0.627 374 A CB -0.408 18.597 19.000 0.008 0.000 0.815 374 A HN 0.201 nan 8.150 nan 0.000 0.443 375 M N 0.256 119.834 119.600 -0.036 0.000 2.117 375 M HA -0.043 4.430 4.480 -0.012 0.000 0.262 375 M C 1.771 178.056 176.300 -0.026 0.000 1.065 375 M CA 1.559 56.864 55.300 0.009 0.000 1.114 375 M CB -0.655 32.003 32.600 0.097 0.000 1.361 375 M HN 0.390 nan 8.290 nan 0.000 0.408 376 I N -0.604 119.945 120.570 -0.035 0.000 2.163 376 I HA -0.323 3.840 4.170 -0.012 0.000 0.243 376 I C 2.517 178.579 176.117 -0.091 0.000 1.085 376 I CA 1.497 62.783 61.300 -0.022 0.000 1.347 376 I CB -0.572 37.412 38.000 -0.027 0.000 1.044 376 I HN 0.294 nan 8.210 nan 0.000 0.408 377 R N 1.466 121.900 120.500 -0.111 0.000 2.103 377 R HA -0.181 4.152 4.340 -0.012 0.000 0.242 377 R C 2.188 178.360 176.300 -0.214 0.000 1.142 377 R CA 1.683 57.701 56.100 -0.137 0.000 0.960 377 R CB -0.915 29.314 30.300 -0.118 0.000 0.858 377 R HN 0.346 nan 8.270 nan 0.000 0.439 378 L N -0.432 120.636 121.223 -0.258 0.000 2.012 378 L HA -0.156 4.177 4.340 -0.012 0.000 0.210 378 L C 2.142 178.571 176.870 -0.736 0.000 1.073 378 L CA 1.927 56.484 54.840 -0.471 0.000 0.748 378 L CB -0.733 41.079 42.059 -0.410 0.000 0.891 378 L HN 0.439 nan 8.230 nan 0.000 0.431 379 A N -0.777 121.760 122.820 -0.471 0.000 1.933 379 A HA -0.274 4.039 4.320 -0.012 0.000 0.218 379 A C 2.035 179.439 177.584 -0.300 0.000 1.175 379 A CA 1.663 53.479 52.037 -0.368 0.000 0.628 379 A CB -0.476 18.491 19.000 -0.054 0.000 0.814 379 A HN 0.614 nan 8.150 nan 0.000 0.444 380 Q N 0.027 119.698 119.800 -0.216 0.000 2.084 380 Q HA -0.163 4.170 4.340 -0.012 0.000 0.202 380 Q C 2.464 178.341 176.000 -0.206 0.000 0.978 380 Q CA 1.989 57.699 55.803 -0.154 0.000 0.844 380 Q CB -0.291 28.375 28.738 -0.120 0.000 0.898 380 Q HN 0.870 nan 8.270 nan 0.000 0.426 381 S N -0.504 115.025 115.700 -0.286 0.000 2.406 381 S HA -0.129 4.334 4.470 -0.012 0.000 0.228 381 S C 1.731 176.198 174.600 -0.222 0.000 1.020 381 S CA 0.557 58.595 58.200 -0.271 0.000 0.965 381 S CB -0.389 62.651 63.200 -0.267 0.000 0.798 381 S HN 0.294 nan 8.310 nan 0.000 0.488 382 Y N 1.752 121.806 120.300 -0.411 0.000 2.224 382 Y HA 0.101 4.645 4.550 -0.010 0.000 0.289 382 Y C 2.379 178.015 175.900 -0.441 0.000 1.146 382 Y CA -0.108 57.648 58.100 -0.574 0.000 1.182 382 Y CB -1.016 36.733 38.460 -1.184 0.000 0.983 382 Y HN 0.275 nan 8.280 nan 0.000 0.524 383 L N -0.932 120.196 121.223 -0.159 0.000 2.012 383 L HA -0.217 4.116 4.340 -0.012 0.000 0.210 383 L C 2.193 179.085 176.870 0.036 0.000 1.073 383 L CA 1.381 56.301 54.840 0.133 0.000 0.748 383 L CB -0.466 41.673 42.059 0.134 0.000 0.891 383 L HN 0.070 nan 8.230 nan 0.000 0.431 384 V N -0.168 119.641 119.914 -0.174 0.000 2.307 384 V HA -0.291 3.822 4.120 -0.012 0.000 0.245 384 V C 2.429 178.108 176.094 -0.691 0.000 1.045 384 V CA 1.970 64.004 62.300 -0.443 0.000 1.024 384 V CB -0.447 31.027 31.823 -0.582 0.000 0.651 384 V HN 0.505 nan 8.190 nan 0.000 0.449 385 E N 0.121 120.021 120.200 -0.499 0.000 2.058 385 E HA -0.258 4.085 4.350 -0.012 0.000 0.194 385 E C 2.259 178.806 176.600 -0.088 0.000 0.997 385 E CA 1.489 57.683 56.400 -0.343 0.000 0.801 385 E CB -0.236 29.361 29.700 -0.173 0.000 0.746 385 E HN 0.566 nan 8.360 nan 0.000 0.450 386 A N 1.427 124.253 122.820 0.009 0.000 1.902 386 A HA -0.244 4.069 4.320 -0.012 0.000 0.217 386 A C 2.099 179.758 177.584 0.126 0.000 1.181 386 A CA 1.842 53.959 52.037 0.132 0.000 0.623 386 A CB -0.528 18.639 19.000 0.277 0.000 0.818 386 A HN 0.205 nan 8.150 nan 0.000 0.443 387 K N -1.510 118.931 120.400 0.068 0.000 2.063 387 K HA -0.208 4.105 4.320 -0.012 0.000 0.208 387 K C 1.801 178.473 176.600 0.121 0.000 1.048 387 K CA 1.677 57.916 56.287 -0.081 0.000 0.928 387 K CB -0.269 32.082 32.500 -0.249 0.000 0.713 387 K HN 0.619 nan 8.250 nan 0.000 0.442 388 W N 1.087 122.377 121.300 -0.017 0.000 2.358 388 W HA -0.131 4.523 4.660 -0.010 0.000 0.303 388 W C 2.616 179.189 176.519 0.090 0.000 1.208 388 W CA 1.813 59.204 57.345 0.077 0.000 1.274 388 W CB -1.427 28.108 29.460 0.124 0.000 1.138 388 W HN 0.324 nan 8.180 nan 0.000 0.515 389 T N -1.525 113.210 114.554 0.301 0.000 2.737 389 T HA -0.158 4.185 4.350 -0.012 0.000 0.265 389 T C 2.104 176.892 174.700 0.145 0.000 1.038 389 T CA 1.422 63.642 62.100 0.199 0.000 1.144 389 T CB -0.817 68.144 68.868 0.155 0.000 0.866 389 T HN 0.081 nan 8.240 nan 0.000 0.434 390 L N 0.707 122.004 121.223 0.124 0.000 2.017 390 L HA -0.049 4.284 4.340 -0.012 0.000 0.208 390 L C 2.851 179.763 176.870 0.070 0.000 1.073 390 L CA 1.550 56.444 54.840 0.090 0.000 0.745 390 L CB -0.534 41.575 42.059 0.084 0.000 0.894 390 L HN 0.374 nan 8.230 nan 0.000 0.432 391 Q N -0.408 119.429 119.800 0.061 0.000 2.280 391 Q HA 0.035 4.368 4.340 -0.012 0.000 0.202 391 Q C -0.194 175.869 176.000 0.104 0.000 0.903 391 Q CA -0.204 55.631 55.803 0.053 0.000 0.948 391 Q CB 0.014 28.747 28.738 -0.008 0.000 1.058 391 Q HN 0.391 nan 8.270 nan 0.000 0.493 392 N N 1.195 119.967 118.700 0.120 0.000 2.666 392 N HA -0.270 4.463 4.740 -0.012 0.000 0.274 392 N C -1.447 174.130 175.510 0.111 0.000 1.043 392 N CA 0.117 53.234 53.050 0.112 0.000 0.782 392 N CB -0.545 37.984 38.487 0.070 0.000 0.912 392 N HN 0.368 nan 8.380 nan 0.000 0.556 393 Y N 1.579 121.867 120.300 -0.020 0.000 2.417 393 Y HA 0.407 4.951 4.550 -0.010 0.000 0.336 393 Y C -0.185 175.574 175.900 -0.234 0.000 0.961 393 Y CA -1.268 56.755 58.100 -0.128 0.000 1.215 393 Y CB 0.643 39.006 38.460 -0.162 0.000 1.120 393 Y HN 0.056 nan 8.280 nan 0.000 0.499 394 K N 8.849 128.922 120.400 -0.545 0.000 2.338 394 K HA 0.347 4.660 4.320 -0.012 0.000 0.290 394 K C -2.724 173.377 176.600 -0.832 0.000 1.069 394 K CA -2.070 53.920 56.287 -0.493 0.000 0.941 394 K CB 0.355 32.687 32.500 -0.281 0.000 1.023 394 K HN 0.401 nan 8.250 nan 0.000 0.477 395 P HA 0.130 nan 4.420 nan 0.000 0.276 395 P C -0.664 176.485 177.300 -0.252 0.000 1.261 395 P CA -0.633 62.120 63.100 -0.580 0.000 0.800 395 P CB 0.824 32.178 31.700 -0.577 0.000 1.066 396 S N 0.053 115.685 115.700 -0.113 0.000 2.633 396 S HA 0.130 4.593 4.470 -0.012 0.000 0.257 396 S C 1.014 175.682 174.600 0.113 0.000 1.265 396 S CA -0.273 57.926 58.200 -0.002 0.000 0.980 396 S CB -0.363 62.855 63.200 0.030 0.000 1.017 396 S HN 0.418 nan 8.310 nan 0.000 0.577 397 F N 1.830 121.771 119.950 -0.015 0.000 2.084 397 F HA -0.035 4.485 4.527 -0.011 0.000 0.296 397 F C 2.575 178.461 175.800 0.143 0.000 1.111 397 F CA 1.842 59.861 58.000 0.032 0.000 1.224 397 F CB -0.217 38.765 39.000 -0.030 0.000 0.991 397 F HN 0.862 nan 8.300 nan 0.000 0.471 398 E N -0.579 119.679 120.200 0.097 0.000 2.481 398 E HA -0.129 4.214 4.350 -0.012 0.000 0.195 398 E C 1.689 178.340 176.600 0.085 0.000 1.047 398 E CA 0.632 57.047 56.400 0.026 0.000 0.867 398 E CB -0.382 29.370 29.700 0.086 0.000 0.858 398 E HN 0.574 nan 8.360 nan 0.000 0.513 399 E N 0.592 120.872 120.200 0.133 0.000 2.046 399 E HA -0.134 4.209 4.350 -0.012 0.000 0.190 399 E C 1.512 178.311 176.600 0.331 0.000 0.982 399 E CA 0.899 57.423 56.400 0.207 0.000 0.800 399 E CB -0.109 29.693 29.700 0.170 0.000 0.756 399 E HN 0.354 nan 8.360 nan 0.000 0.449 400 F N 1.483 121.503 119.950 0.115 0.000 2.134 400 F HA -0.178 4.343 4.527 -0.010 0.000 0.299 400 F C 2.325 178.179 175.800 0.090 0.000 1.097 400 F CA 1.529 59.652 58.000 0.205 0.000 1.264 400 F CB 0.096 39.129 39.000 0.054 0.000 1.001 400 F HN -0.145 nan 8.300 nan 0.000 0.479 401 K N 0.184 120.702 120.400 0.195 0.000 2.097 401 K HA -0.165 4.148 4.320 -0.012 0.000 0.206 401 K C 2.035 178.665 176.600 0.050 0.000 1.049 401 K CA 1.211 57.518 56.287 0.033 0.000 0.933 401 K CB -0.329 32.055 32.500 -0.194 0.000 0.717 401 K HN 0.324 nan 8.250 nan 0.000 0.442 402 A N 0.310 123.169 122.820 0.065 0.000 2.119 402 A HA -0.051 4.262 4.320 -0.012 0.000 0.216 402 A C 1.202 178.790 177.584 0.008 0.000 1.152 402 A CA 1.342 53.402 52.037 0.038 0.000 0.708 402 A CB -0.216 18.818 19.000 0.057 0.000 0.805 402 A HN 0.421 nan 8.150 nan 0.000 0.460 403 N N -1.197 117.508 118.700 0.007 0.000 2.197 403 N HA 0.306 5.039 4.740 -0.012 0.000 0.201 403 N C 1.507 176.912 175.510 -0.175 0.000 1.148 403 N CA 0.595 53.577 53.050 -0.113 0.000 0.883 403 N CB 0.251 38.609 38.487 -0.215 0.000 1.012 403 N HN 0.353 nan 8.380 nan 0.000 0.507 404 A N 0.919 123.669 122.820 -0.117 0.000 1.854 404 A HA 0.001 4.314 4.320 -0.012 0.000 0.214 404 A C 1.919 179.472 177.584 -0.053 0.000 1.192 404 A CA 0.866 52.843 52.037 -0.100 0.000 0.611 404 A CB -0.716 18.331 19.000 0.078 0.000 0.832 404 A HN 0.160 nan 8.150 nan 0.000 0.442 405 L N -0.438 120.761 121.223 -0.040 0.000 2.081 405 L HA -0.138 4.195 4.340 -0.012 0.000 0.212 405 L C -0.658 176.147 176.870 -0.108 0.000 1.080 405 L CA 1.382 56.176 54.840 -0.076 0.000 0.754 405 L CB -1.506 40.493 42.059 -0.100 0.000 0.893 405 L HN 0.282 nan 8.230 nan 0.000 0.433 406 P HA -0.094 nan 4.420 nan 0.000 0.234 406 P C 1.377 178.585 177.300 -0.154 0.000 1.167 406 P CA 1.069 64.085 63.100 -0.140 0.000 0.763 406 P CB -0.179 31.431 31.700 -0.150 0.000 0.835 407 T N -5.320 109.163 114.554 -0.118 0.000 3.100 407 T HA -0.041 4.302 4.350 -0.012 0.000 0.253 407 T C 1.766 176.446 174.700 -0.033 0.000 1.118 407 T CA 0.148 62.216 62.100 -0.053 0.000 1.058 407 T CB -1.457 67.424 68.868 0.022 0.000 0.953 407 T HN 0.069 nan 8.240 nan 0.000 0.515 408 c N 1.128 119.664 118.600 -0.106 0.000 2.429 408 c HA 0.300 4.863 4.570 -0.012 0.000 0.277 408 c C 2.689 176.696 174.090 -0.138 0.000 1.262 408 c CA 1.210 57.427 56.329 -0.187 0.000 1.733 408 c CB -1.558 40.787 42.510 -0.275 0.000 2.010 408 c HN 0.952 nan 8.230 nan 0.000 0.483 409 G N -1.984 106.775 108.800 -0.069 0.000 2.176 409 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.253 409 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.253 409 G C 0.524 175.487 174.900 0.105 0.000 0.979 409 G CA 0.624 45.724 45.100 0.000 0.000 0.641 409 G HN 0.518 nan 8.290 nan 0.000 0.530 410 Y N 0.281 120.476 120.300 -0.176 0.000 2.475 410 Y HA 0.406 4.948 4.550 -0.012 0.000 0.289 410 Y C 2.896 178.678 175.900 -0.196 0.000 1.121 410 Y CA 1.054 59.035 58.100 -0.198 0.000 1.257 410 Y CB -0.508 37.827 38.460 -0.208 0.000 1.026 410 Y HN 0.426 nan 8.280 nan 0.000 0.555 411 A N -0.390 122.415 122.820 -0.026 0.000 1.897 411 A HA -0.147 4.166 4.320 -0.012 0.000 0.215 411 A C 2.355 179.874 177.584 -0.108 0.000 1.181 411 A CA 1.358 53.338 52.037 -0.095 0.000 0.620 411 A CB -0.589 18.354 19.000 -0.096 0.000 0.821 411 A HN 0.317 nan 8.150 nan 0.000 0.443 412 M N -0.112 119.443 119.600 -0.076 0.000 2.117 412 M HA -0.094 4.379 4.480 -0.012 0.000 0.262 412 M C 1.901 178.137 176.300 -0.106 0.000 1.065 412 M CA 1.708 56.973 55.300 -0.058 0.000 1.114 412 M CB -0.741 31.843 32.600 -0.026 0.000 1.361 412 M HN 0.427 nan 8.290 nan 0.000 0.408 413 L N -0.150 120.979 121.223 -0.156 0.000 2.072 413 L HA -0.108 4.225 4.340 -0.012 0.000 0.205 413 L C 2.740 179.366 176.870 -0.407 0.000 1.079 413 L CA 1.032 55.721 54.840 -0.250 0.000 0.752 413 L CB -1.018 40.863 42.059 -0.297 0.000 0.906 413 L HN 0.317 nan 8.230 nan 0.000 0.436 414 A N 0.542 123.084 122.820 -0.464 0.000 1.858 414 A HA -0.189 4.124 4.320 -0.012 0.000 0.216 414 A C 2.232 179.107 177.584 -1.183 0.000 1.190 414 A CA 1.591 53.192 52.037 -0.726 0.000 0.617 414 A CB -0.738 17.970 19.000 -0.486 0.000 0.827 414 A HN 0.313 nan 8.150 nan 0.000 0.443 415 I N -0.281 119.906 120.570 -0.639 0.000 2.163 415 I HA -0.264 3.899 4.170 -0.012 0.000 0.243 415 I C 2.544 178.546 176.117 -0.193 0.000 1.085 415 I CA 1.892 62.989 61.300 -0.338 0.000 1.347 415 I CB -0.554 37.475 38.000 0.048 0.000 1.044 415 I HN 0.275 nan 8.210 nan 0.000 0.408 416 T N -0.176 114.272 114.554 -0.176 0.000 2.867 416 T HA -0.142 4.201 4.350 -0.012 0.000 0.268 416 T C 2.027 176.656 174.700 -0.118 0.000 1.057 416 T CA 1.582 63.643 62.100 -0.065 0.000 1.136 416 T CB -0.287 68.547 68.868 -0.057 0.000 0.874 416 T HN 0.547 nan 8.240 nan 0.000 0.466 417 S N 1.182 116.679 115.700 -0.338 0.000 2.447 417 S HA -0.015 4.448 4.470 -0.012 0.000 0.233 417 S C 1.780 176.351 174.600 -0.049 0.000 1.006 417 S CA 0.565 58.604 58.200 -0.269 0.000 0.957 417 S CB -1.026 61.795 63.200 -0.633 0.000 0.773 417 S HN 0.607 nan 8.310 nan 0.000 0.507 418 F N 1.397 121.337 119.950 -0.017 0.000 2.365 418 F HA 0.009 4.528 4.527 -0.014 0.000 0.300 418 F C 2.443 178.340 175.800 0.161 0.000 1.090 418 F CA 0.257 58.245 58.000 -0.021 0.000 1.408 418 F CB -0.393 38.417 39.000 -0.317 0.000 1.060 418 F HN 0.107 nan 8.300 nan 0.000 0.534 419 V N 0.197 120.324 119.914 0.356 0.000 2.332 419 V HA -0.267 3.846 4.120 -0.012 0.000 0.248 419 V C 2.414 178.589 176.094 0.134 0.000 1.055 419 V CA 2.082 64.524 62.300 0.237 0.000 1.038 419 V CB -1.243 30.637 31.823 0.095 0.000 0.651 419 V HN 0.475 nan 8.190 nan 0.000 0.450 420 G N -1.539 107.333 108.800 0.120 0.000 3.141 420 G HA2 0.233 4.186 3.960 -0.012 0.000 0.218 420 G HA3 0.233 4.186 3.960 -0.012 0.000 0.218 420 G C 0.541 175.495 174.900 0.091 0.000 1.170 420 G CA -0.278 44.863 45.100 0.068 0.000 0.769 420 G HN 0.355 nan 8.290 nan 0.000 0.546 421 M N -0.028 119.664 119.600 0.154 0.000 2.114 421 M HA 0.457 4.930 4.480 -0.012 0.000 0.280 421 M C 1.420 177.784 176.300 0.107 0.000 1.209 421 M CA -0.284 55.127 55.300 0.186 0.000 1.044 421 M CB 0.784 33.511 32.600 0.212 0.000 1.404 421 M HN 0.066 nan 8.290 nan 0.000 0.499 422 G N -0.574 108.275 108.800 0.082 0.000 2.582 422 G HA2 0.068 4.021 3.960 -0.012 0.000 0.232 422 G HA3 0.068 4.021 3.960 -0.012 0.000 0.232 422 G C 0.126 175.028 174.900 0.004 0.000 1.458 422 G CA -0.310 44.788 45.100 -0.003 0.000 1.062 422 G HN 0.733 nan 8.290 nan 0.000 0.566 423 D N -0.657 119.726 120.400 -0.028 0.000 2.310 423 D HA -0.094 4.539 4.640 -0.012 0.000 0.212 423 D C 2.221 178.507 176.300 -0.022 0.000 0.965 423 D CA 0.123 54.114 54.000 -0.014 0.000 0.879 423 D CB 0.085 40.867 40.800 -0.030 0.000 0.921 423 D HN 0.148 nan 8.370 nan 0.000 0.510 424 I N 0.670 121.220 120.570 -0.033 0.000 2.423 424 I HA -0.174 3.989 4.170 -0.012 0.000 0.254 424 I C 0.523 176.572 176.117 -0.113 0.000 1.151 424 I CA 0.756 62.015 61.300 -0.069 0.000 1.421 424 I CB 0.196 38.162 38.000 -0.057 0.000 1.079 424 I HN -0.291 nan 8.210 nan 0.000 0.431 425 V N 0.676 120.545 119.914 -0.074 0.000 2.509 425 V HA 0.375 4.488 4.120 -0.012 0.000 0.284 425 V C 0.307 176.421 176.094 0.032 0.000 1.047 425 V CA -0.101 62.135 62.300 -0.107 0.000 0.952 425 V CB 1.201 32.989 31.823 -0.058 0.000 0.988 425 V HN 0.293 nan 8.190 nan 0.000 0.469 426 T N 5.122 119.688 114.554 0.020 0.000 2.841 426 T HA 0.438 4.781 4.350 -0.012 0.000 0.296 426 T C -2.204 172.626 174.700 0.217 0.000 1.166 426 T CA -1.426 60.737 62.100 0.104 0.000 1.007 426 T CB 2.123 70.972 68.868 -0.032 0.000 1.253 426 T HN 0.378 nan 8.240 nan 0.000 0.511 427 P HA -0.055 nan 4.420 nan 0.000 0.217 427 P C 0.793 178.139 177.300 0.076 0.000 1.148 427 P CA 1.111 64.248 63.100 0.062 0.000 0.828 427 P CB 0.239 31.799 31.700 -0.233 0.000 0.783 428 E N -1.449 118.751 120.200 0.000 0.000 2.150 428 E HA -0.100 4.243 4.350 -0.012 0.000 0.193 428 E C 1.917 178.490 176.600 -0.046 0.000 0.985 428 E CA 1.284 57.671 56.400 -0.021 0.000 0.814 428 E CB -1.408 28.255 29.700 -0.063 0.000 0.752 428 E HN 0.235 nan 8.360 nan 0.000 0.466 429 T N 0.339 114.804 114.554 -0.147 0.000 2.720 429 T HA -0.135 4.208 4.350 -0.012 0.000 0.268 429 T C 1.362 175.916 174.700 -0.244 0.000 1.037 429 T CA 1.146 63.043 62.100 -0.339 0.000 1.144 429 T CB -0.384 68.086 68.868 -0.662 0.000 0.864 429 T HN 0.113 nan 8.240 nan 0.000 0.444 430 F N 1.057 120.901 119.950 -0.177 0.000 2.259 430 F HA 0.144 4.668 4.527 -0.006 0.000 0.298 430 F C 2.365 177.961 175.800 -0.340 0.000 1.088 430 F CA 0.646 58.393 58.000 -0.422 0.000 1.358 430 F CB -0.218 38.126 39.000 -1.093 0.000 1.040 430 F HN -0.022 nan 8.300 nan 0.000 0.505 431 K N -0.503 119.901 120.400 0.006 0.000 2.057 431 K HA -0.204 4.109 4.320 -0.012 0.000 0.206 431 K C 1.893 178.559 176.600 0.111 0.000 1.050 431 K CA 1.482 57.829 56.287 0.100 0.000 0.935 431 K CB -0.563 32.000 32.500 0.105 0.000 0.715 431 K HN 0.363 nan 8.250 nan 0.000 0.439 432 W N 0.688 121.931 121.300 -0.094 0.000 2.355 432 W HA -0.200 4.452 4.660 -0.013 0.000 0.309 432 W C 1.829 178.298 176.519 -0.084 0.000 1.206 432 W CA 2.222 59.505 57.345 -0.103 0.000 1.284 432 W CB -0.480 28.883 29.460 -0.161 0.000 1.145 432 W HN 0.071 nan 8.180 nan 0.000 0.502 433 A N 0.658 123.432 122.820 -0.077 0.000 1.930 433 A HA 0.025 4.338 4.320 -0.012 0.000 0.217 433 A C 2.043 179.504 177.584 -0.204 0.000 1.175 433 A CA 2.034 53.880 52.037 -0.319 0.000 0.627 433 A CB -1.441 17.614 19.000 0.092 0.000 0.815 433 A HN 0.472 nan 8.150 nan 0.000 0.443 434 A N 0.127 122.925 122.820 -0.036 0.000 2.119 434 A HA 0.059 4.372 4.320 -0.012 0.000 0.217 434 A C 2.135 179.688 177.584 -0.052 0.000 1.153 434 A CA 1.587 53.641 52.037 0.028 0.000 0.692 434 A CB -0.645 18.477 19.000 0.203 0.000 0.799 434 A HN 0.956 nan 8.150 nan 0.000 0.458 435 S N -0.936 114.689 115.700 -0.126 0.000 2.671 435 S HA 0.172 4.635 4.470 -0.012 0.000 0.220 435 S C 0.181 174.650 174.600 -0.218 0.000 0.951 435 S CA 0.567 58.683 58.200 -0.140 0.000 0.932 435 S CB -0.506 62.621 63.200 -0.122 0.000 0.777 435 S HN 0.482 nan 8.310 nan 0.000 0.508 436 D N 1.575 121.812 120.400 -0.271 0.000 2.956 436 D HA -0.077 4.556 4.640 -0.012 0.000 0.240 436 D C -2.595 173.490 176.300 -0.360 0.000 1.141 436 D CA 0.368 54.198 54.000 -0.284 0.000 0.820 436 D CB -0.558 40.132 40.800 -0.184 0.000 0.988 436 D HN 0.350 nan 8.370 nan 0.000 0.417 437 P HA 0.157 nan 4.420 nan 0.000 0.276 437 P C 0.722 177.833 177.300 -0.316 0.000 1.261 437 P CA -0.504 62.250 63.100 -0.577 0.000 0.800 437 P CB 0.755 31.691 31.700 -1.274 0.000 1.066 438 K N 0.526 120.827 120.400 -0.164 0.000 2.044 438 K HA -0.130 4.183 4.320 -0.012 0.000 0.210 438 K C 1.888 178.432 176.600 -0.093 0.000 1.049 438 K CA 1.428 57.658 56.287 -0.096 0.000 0.927 438 K CB -0.897 31.584 32.500 -0.032 0.000 0.713 438 K HN 0.376 nan 8.250 nan 0.000 0.443 439 I N 0.402 120.939 120.570 -0.056 0.000 2.315 439 I HA -0.231 3.932 4.170 -0.012 0.000 0.248 439 I C 1.757 177.821 176.117 -0.089 0.000 1.117 439 I CA 1.258 62.531 61.300 -0.045 0.000 1.404 439 I CB 0.102 38.106 38.000 0.007 0.000 1.071 439 I HN 0.157 nan 8.210 nan 0.000 0.419 440 I N 0.242 120.727 120.570 -0.142 0.000 2.353 440 I HA -0.287 3.876 4.170 -0.012 0.000 0.248 440 I C 2.469 178.491 176.117 -0.158 0.000 1.119 440 I CA 1.063 62.267 61.300 -0.160 0.000 1.417 440 I CB -0.392 37.465 38.000 -0.239 0.000 1.078 440 I HN 0.311 nan 8.210 nan 0.000 0.421 441 Q N 0.788 120.483 119.800 -0.175 0.000 2.030 441 Q HA -0.246 4.087 4.340 -0.012 0.000 0.204 441 Q C 2.493 178.386 176.000 -0.178 0.000 0.986 441 Q CA 2.088 57.789 55.803 -0.169 0.000 0.843 441 Q CB -0.356 28.289 28.738 -0.155 0.000 0.904 441 Q HN 0.577 nan 8.270 nan 0.000 0.420 442 A N 1.046 123.769 122.820 -0.162 0.000 1.908 442 A HA -0.243 4.070 4.320 -0.012 0.000 0.218 442 A C 2.242 179.679 177.584 -0.244 0.000 1.181 442 A CA 2.052 53.975 52.037 -0.189 0.000 0.627 442 A CB -0.796 18.112 19.000 -0.153 0.000 0.818 442 A HN 0.501 nan 8.150 nan 0.000 0.445 443 S N -1.377 114.205 115.700 -0.197 0.000 2.423 443 S HA -0.105 4.358 4.470 -0.012 0.000 0.231 443 S C 1.760 176.297 174.600 -0.105 0.000 1.014 443 S CA 1.783 59.894 58.200 -0.149 0.000 0.965 443 S CB -0.879 62.284 63.200 -0.061 0.000 0.785 443 S HN 0.480 nan 8.310 nan 0.000 0.495 444 T N 2.974 117.438 114.554 -0.150 0.000 2.851 444 T HA 0.147 4.490 4.350 -0.012 0.000 0.262 444 T C 1.733 176.261 174.700 -0.286 0.000 1.043 444 T CA 1.028 63.007 62.100 -0.202 0.000 1.140 444 T CB -0.269 68.496 68.868 -0.172 0.000 0.872 444 T HN 0.274 nan 8.240 nan 0.000 0.446 445 I N 1.479 121.843 120.570 -0.342 0.000 2.118 445 I HA -0.145 4.018 4.170 -0.012 0.000 0.241 445 I C 2.372 178.246 176.117 -0.405 0.000 1.070 445 I CA 1.448 62.428 61.300 -0.534 0.000 1.327 445 I CB -1.224 36.450 38.000 -0.543 0.000 1.034 445 I HN 0.278 nan 8.210 nan 0.000 0.405 446 I N 0.320 120.714 120.570 -0.293 0.000 2.163 446 I HA -0.388 3.775 4.170 -0.012 0.000 0.243 446 I C 3.026 179.057 176.117 -0.142 0.000 1.085 446 I CA 1.481 62.669 61.300 -0.187 0.000 1.347 446 I CB -0.454 37.370 38.000 -0.293 0.000 1.044 446 I HN 0.392 nan 8.210 nan 0.000 0.408 447 c N 1.200 119.628 118.600 -0.286 0.000 2.413 447 c HA -0.227 4.336 4.570 -0.012 0.000 0.278 447 c C 3.083 177.019 174.090 -0.257 0.000 1.224 447 c CA 1.551 57.592 56.329 -0.481 0.000 1.732 447 c CB -0.799 41.065 42.510 -1.076 0.000 2.050 447 c HN 0.446 nan 8.230 nan 0.000 0.463 448 R N -0.002 120.397 120.500 -0.168 0.000 2.083 448 R HA -0.059 4.274 4.340 -0.012 0.000 0.237 448 R C 1.956 178.452 176.300 0.326 0.000 1.137 448 R CA 2.150 58.281 56.100 0.051 0.000 0.951 448 R CB -1.267 29.079 30.300 0.077 0.000 0.851 448 R HN 0.552 nan 8.270 nan 0.000 0.434 449 F N -0.191 119.762 119.950 0.004 0.000 2.206 449 F HA 0.053 4.573 4.527 -0.012 0.000 0.298 449 F C 2.194 178.120 175.800 0.209 0.000 1.090 449 F CA 0.837 58.919 58.000 0.137 0.000 1.323 449 F CB -0.602 38.412 39.000 0.024 0.000 1.028 449 F HN 0.010 nan 8.300 nan 0.000 0.492 450 M N -0.527 119.253 119.600 0.300 0.000 2.175 450 M HA -0.208 4.265 4.480 -0.012 0.000 0.264 450 M C 1.763 178.177 176.300 0.190 0.000 1.063 450 M CA 1.741 57.174 55.300 0.221 0.000 1.119 450 M CB -0.541 32.166 32.600 0.180 0.000 1.377 450 M HN -0.003 nan 8.290 nan 0.000 0.415 451 D N 0.477 120.968 120.400 0.152 0.000 2.183 451 D HA -0.148 4.485 4.640 -0.012 0.000 0.203 451 D C 1.463 177.873 176.300 0.183 0.000 0.969 451 D CA 1.132 55.220 54.000 0.148 0.000 0.842 451 D CB 0.079 40.906 40.800 0.046 0.000 0.957 451 D HN 0.200 nan 8.370 nan 0.000 0.484 452 D N -0.494 120.040 120.400 0.223 0.000 2.077 452 D HA -0.109 4.524 4.640 -0.012 0.000 0.196 452 D C 2.342 178.720 176.300 0.131 0.000 0.986 452 D CA 0.684 54.815 54.000 0.218 0.000 0.829 452 D CB -0.533 40.464 40.800 0.328 0.000 0.983 452 D HN 0.072 nan 8.370 nan 0.000 0.453 453 V N 1.726 121.698 119.914 0.096 0.000 2.278 453 V HA -0.322 3.791 4.120 -0.012 0.000 0.251 453 V C 2.522 178.601 176.094 -0.024 0.000 1.062 453 V CA 2.199 64.480 62.300 -0.031 0.000 1.038 453 V CB -0.865 30.943 31.823 -0.025 0.000 0.646 453 V HN 0.213 nan 8.190 nan 0.000 0.447 454 A N -0.810 122.048 122.820 0.064 0.000 1.873 454 A HA -0.231 4.082 4.320 -0.012 0.000 0.215 454 A C 2.177 179.843 177.584 0.137 0.000 1.186 454 A CA 1.785 53.876 52.037 0.090 0.000 0.616 454 A CB -0.525 18.558 19.000 0.138 0.000 0.823 454 A HN 0.618 nan 8.150 nan 0.000 0.442 455 E N -1.394 118.899 120.200 0.155 0.000 2.153 455 E HA -0.210 4.133 4.350 -0.012 0.000 0.194 455 E C 1.964 178.650 176.600 0.143 0.000 0.988 455 E CA 1.051 57.538 56.400 0.146 0.000 0.811 455 E CB -0.262 29.532 29.700 0.157 0.000 0.746 455 E HN 0.783 nan 8.360 nan 0.000 0.466 456 H N 1.176 120.295 119.070 0.082 0.000 2.266 456 H HA -0.019 4.530 4.556 -0.012 0.000 0.308 456 H C 2.147 177.540 175.328 0.108 0.000 1.057 456 H CA 1.348 57.457 56.048 0.103 0.000 1.330 456 H CB 0.193 30.048 29.762 0.156 0.000 1.400 456 H HN -0.068 nan 8.280 nan 0.000 0.503 457 K N -0.153 120.387 120.400 0.233 0.000 1.980 457 K HA -0.197 4.116 4.320 -0.012 0.000 0.231 457 K C 1.124 177.790 176.600 0.110 0.000 1.018 457 K CA 1.172 57.531 56.287 0.121 0.000 1.063 457 K CB -0.524 31.883 32.500 -0.154 0.000 0.731 457 K HN -0.035 nan 8.250 nan 0.000 0.456 466 C N 1.883 121.329 119.300 0.244 0.000 2.477 466 C HA -0.095 4.358 4.460 -0.012 0.000 0.246 466 C C 0.623 175.858 174.990 0.408 0.000 1.104 466 C CA 0.894 60.136 59.018 0.373 0.000 2.768 466 C CB -2.007 25.993 27.740 0.434 0.000 1.654 466 C HN 0.467 nan 8.230 nan 0.000 0.366 467 S N 1.925 117.825 115.700 0.333 0.000 2.433 467 S HA 0.672 5.135 4.470 -0.012 0.000 0.310 467 S C 0.854 175.556 174.600 0.169 0.000 1.097 467 S CA 0.124 58.491 58.200 0.278 0.000 1.103 467 S CB 1.580 64.923 63.200 0.238 0.000 0.992 467 S HN 1.314 nan 8.310 nan 0.000 0.469 468 A N 6.112 129.070 122.820 0.230 0.000 1.930 468 A HA 0.043 4.356 4.320 -0.012 0.000 0.217 468 A C 1.962 179.514 177.584 -0.054 0.000 1.175 468 A CA 0.980 53.009 52.037 -0.014 0.000 0.627 468 A CB -0.570 18.655 19.000 0.375 0.000 0.815 468 A HN 0.827 nan 8.150 nan 0.000 0.443 469 I N -0.180 120.274 120.570 -0.193 0.000 2.179 469 I HA -0.197 3.966 4.170 -0.012 0.000 0.242 469 I C 2.445 178.398 176.117 -0.273 0.000 1.088 469 I CA 1.943 62.957 61.300 -0.478 0.000 1.357 469 I CB -1.354 36.209 38.000 -0.729 0.000 1.051 469 I HN 0.398 nan 8.210 nan 0.000 0.409 470 E N 0.463 120.565 120.200 -0.163 0.000 2.070 470 E HA -0.263 4.080 4.350 -0.012 0.000 0.197 470 E C 2.481 179.053 176.600 -0.048 0.000 1.004 470 E CA 1.785 58.154 56.400 -0.051 0.000 0.805 470 E CB -0.515 29.227 29.700 0.070 0.000 0.744 470 E HN 0.497 nan 8.360 nan 0.000 0.451 471 C N -0.393 118.858 119.300 -0.082 0.000 2.413 471 C HA -0.189 4.264 4.460 -0.012 0.000 0.276 471 C C 2.569 177.593 174.990 0.056 0.000 1.236 471 C CA 1.342 60.303 59.018 -0.094 0.000 1.735 471 C CB -1.386 26.095 27.740 -0.431 0.000 2.031 471 C HN 0.664 nan 8.230 nan 0.000 0.474 472 Y N 1.061 121.384 120.300 0.039 0.000 2.181 472 Y HA -0.173 4.370 4.550 -0.012 0.000 0.288 472 Y C 2.379 178.295 175.900 0.026 0.000 1.146 472 Y CA 2.364 60.554 58.100 0.150 0.000 1.164 472 Y CB -0.436 38.163 38.460 0.232 0.000 0.982 472 Y HN 0.326 nan 8.280 nan 0.000 0.515 473 M N -0.102 119.547 119.600 0.082 0.000 2.073 473 M HA -0.286 4.187 4.480 -0.012 0.000 0.258 473 M C 2.061 178.311 176.300 -0.083 0.000 1.070 473 M CA 2.189 57.480 55.300 -0.015 0.000 1.103 473 M CB -0.476 32.084 32.600 -0.066 0.000 1.321 473 M HN 0.292 nan 8.290 nan 0.000 0.405 474 E N 0.077 120.221 120.200 -0.093 0.000 2.017 474 E HA -0.258 4.085 4.350 -0.012 0.000 0.193 474 E C 1.938 178.408 176.600 -0.216 0.000 0.997 474 E CA 1.611 57.936 56.400 -0.125 0.000 0.804 474 E CB -0.277 29.362 29.700 -0.102 0.000 0.757 474 E HN 0.425 nan 8.360 nan 0.000 0.448 475 E N 0.363 120.378 120.200 -0.308 0.000 2.097 475 E HA -0.202 4.141 4.350 -0.012 0.000 0.196 475 E C 1.236 177.381 176.600 -0.759 0.000 1.000 475 E CA 1.461 57.510 56.400 -0.586 0.000 0.804 475 E CB -0.141 28.982 29.700 -0.960 0.000 0.740 475 E HN 0.368 nan 8.360 nan 0.000 0.454 476 Y N -1.332 118.625 120.300 -0.572 0.000 2.444 476 Y HA 0.347 4.890 4.550 -0.012 0.000 0.249 476 Y C 0.998 176.734 175.900 -0.273 0.000 1.134 476 Y CA 0.191 58.004 58.100 -0.478 0.000 1.261 476 Y CB 1.181 39.226 38.460 -0.691 0.000 1.143 476 Y HN 0.137 nan 8.280 nan 0.000 0.523 477 G N 1.716 110.444 108.800 -0.119 0.000 2.370 477 G HA2 -0.089 3.864 3.960 -0.012 0.000 0.295 477 G HA3 -0.089 3.864 3.960 -0.012 0.000 0.295 477 G C -0.325 174.553 174.900 -0.038 0.000 1.045 477 G CA 0.338 45.391 45.100 -0.078 0.000 1.199 477 G HN 0.521 nan 8.290 nan 0.000 0.513 478 V N -2.617 117.281 119.914 -0.027 0.000 3.156 478 V HA 0.990 5.103 4.120 -0.012 0.000 0.310 478 V C 0.574 176.641 176.094 -0.045 0.000 1.234 478 V CA -0.059 62.233 62.300 -0.013 0.000 1.065 478 V CB 1.632 33.477 31.823 0.036 0.000 1.088 478 V HN 1.375 nan 8.190 nan 0.000 0.451 479 T N -1.762 112.752 114.554 -0.067 0.000 2.881 479 T HA 0.702 5.045 4.350 -0.012 0.000 0.278 479 T C 1.360 175.922 174.700 -0.230 0.000 0.982 479 T CA 0.159 62.192 62.100 -0.112 0.000 0.989 479 T CB 1.281 70.094 68.868 -0.091 0.000 1.058 479 T HN 1.717 nan 8.240 nan 0.000 0.529 480 A N 0.577 123.211 122.820 -0.309 0.000 1.884 480 A HA -0.211 4.102 4.320 -0.012 0.000 0.219 480 A C 2.392 179.362 177.584 -1.024 0.000 1.197 480 A CA 2.429 54.053 52.037 -0.688 0.000 0.637 480 A CB -1.537 17.188 19.000 -0.458 0.000 0.827 480 A HN 0.889 nan 8.150 nan 0.000 0.450 481 Q N -0.109 119.350 119.800 -0.568 0.000 2.096 481 Q HA -0.209 4.124 4.340 -0.012 0.000 0.204 481 Q C 1.826 177.716 176.000 -0.184 0.000 0.982 481 Q CA 2.420 58.049 55.803 -0.291 0.000 0.850 481 Q CB -0.410 28.301 28.738 -0.046 0.000 0.901 481 Q HN 0.801 nan 8.270 nan 0.000 0.422 482 E N -0.665 119.438 120.200 -0.162 0.000 2.106 482 E HA -0.139 4.204 4.350 -0.012 0.000 0.192 482 E C 1.863 178.410 176.600 -0.087 0.000 0.984 482 E CA 0.878 57.235 56.400 -0.072 0.000 0.806 482 E CB -0.232 29.450 29.700 -0.029 0.000 0.750 482 E HN 0.470 nan 8.360 nan 0.000 0.458 483 A N 0.956 123.648 122.820 -0.213 0.000 1.855 483 A HA -0.184 4.129 4.320 -0.012 0.000 0.215 483 A C 1.924 179.348 177.584 -0.266 0.000 1.191 483 A CA 1.188 53.044 52.037 -0.302 0.000 0.613 483 A CB -1.061 17.671 19.000 -0.446 0.000 0.829 483 A HN 0.330 nan 8.150 nan 0.000 0.442 484 Y N 0.401 120.545 120.300 -0.259 0.000 2.069 484 Y HA -0.332 4.210 4.550 -0.012 0.000 0.278 484 Y C 2.460 178.348 175.900 -0.019 0.000 1.175 484 Y CA 0.789 58.797 58.100 -0.154 0.000 1.134 484 Y CB -0.413 38.001 38.460 -0.078 0.000 0.965 484 Y HN 0.302 nan 8.280 nan 0.000 0.498 485 D N -0.174 120.310 120.400 0.141 0.000 2.123 485 D HA -0.160 4.473 4.640 -0.012 0.000 0.196 485 D C 2.216 178.563 176.300 0.078 0.000 0.992 485 D CA 1.270 55.328 54.000 0.098 0.000 0.833 485 D CB -0.526 40.307 40.800 0.055 0.000 0.954 485 D HN 0.153 nan 8.370 nan 0.000 0.455 486 V N 0.586 120.531 119.914 0.050 0.000 2.307 486 V HA -0.215 3.898 4.120 -0.012 0.000 0.245 486 V C 2.182 178.365 176.094 0.148 0.000 1.045 486 V CA 1.191 63.499 62.300 0.013 0.000 1.024 486 V CB -0.523 31.219 31.823 -0.135 0.000 0.651 486 V HN 0.027 nan 8.190 nan 0.000 0.449 487 F N 1.154 121.058 119.950 -0.077 0.000 2.075 487 F HA -0.135 4.385 4.527 -0.012 0.000 0.297 487 F C 2.420 178.353 175.800 0.223 0.000 1.113 487 F CA 1.559 59.583 58.000 0.040 0.000 1.218 487 F CB -0.957 37.964 39.000 -0.131 0.000 0.984 487 F HN 0.198 nan 8.300 nan 0.000 0.472 488 N N 0.353 119.251 118.700 0.330 0.000 2.223 488 N HA -0.156 4.577 4.740 -0.012 0.000 0.185 488 N C 1.761 177.382 175.510 0.185 0.000 1.016 488 N CA 1.006 54.201 53.050 0.242 0.000 0.863 488 N CB -0.371 38.219 38.487 0.171 0.000 0.983 488 N HN 0.325 nan 8.380 nan 0.000 0.429 489 K N -0.156 120.310 120.400 0.111 0.000 2.097 489 K HA -0.102 4.211 4.320 -0.012 0.000 0.206 489 K C 1.650 178.253 176.600 0.005 0.000 1.049 489 K CA 1.054 57.347 56.287 0.010 0.000 0.933 489 K CB -0.145 32.294 32.500 -0.100 0.000 0.717 489 K HN 0.414 nan 8.250 nan 0.000 0.442 490 H N -0.597 118.568 119.070 0.159 0.000 2.428 490 H HA -0.046 4.503 4.556 -0.011 0.000 0.296 490 H C 2.005 177.387 175.328 0.089 0.000 1.062 490 H CA 0.874 57.000 56.048 0.130 0.000 1.350 490 H CB 0.292 30.186 29.762 0.219 0.000 1.403 490 H HN -0.097 nan 8.280 nan 0.000 0.533 491 V N 0.871 120.954 119.914 0.282 0.000 2.295 491 V HA -0.218 3.895 4.120 -0.012 0.000 0.246 491 V C 2.133 178.401 176.094 0.290 0.000 1.049 491 V CA 1.704 64.145 62.300 0.235 0.000 1.024 491 V CB -0.224 31.780 31.823 0.302 0.000 0.648 491 V HN 0.471 nan 8.190 nan 0.000 0.447 492 E N -0.048 120.307 120.200 0.260 0.000 2.085 492 E HA -0.203 4.140 4.350 -0.012 0.000 0.194 492 E C 2.474 179.186 176.600 0.187 0.000 0.994 492 E CA 1.696 58.233 56.400 0.229 0.000 0.801 492 E CB -0.490 29.274 29.700 0.107 0.000 0.743 492 E HN 0.560 nan 8.360 nan 0.000 0.453 493 S N 0.195 115.989 115.700 0.157 0.000 2.406 493 S HA -0.031 4.432 4.470 -0.012 0.000 0.228 493 S C 2.024 176.715 174.600 0.152 0.000 1.020 493 S CA 1.008 59.319 58.200 0.184 0.000 0.965 493 S CB 0.005 63.355 63.200 0.249 0.000 0.798 493 S HN 0.281 nan 8.310 nan 0.000 0.488 494 A N 0.145 123.019 122.820 0.090 0.000 1.930 494 A HA -0.032 4.281 4.320 -0.012 0.000 0.217 494 A C 1.827 179.382 177.584 -0.049 0.000 1.175 494 A CA 1.227 53.246 52.037 -0.030 0.000 0.627 494 A CB -1.172 17.731 19.000 -0.161 0.000 0.815 494 A HN 0.786 nan 8.150 nan 0.000 0.443 495 W N 0.300 121.609 121.300 0.015 0.000 2.363 495 W HA -0.113 4.541 4.660 -0.010 0.000 0.296 495 W C 2.330 178.838 176.519 -0.018 0.000 1.212 495 W CA 1.590 58.945 57.345 0.017 0.000 1.260 495 W CB 0.057 29.534 29.460 0.029 0.000 1.131 495 W HN 0.260 nan 8.180 nan 0.000 0.530 496 K N -0.117 120.357 120.400 0.124 0.000 2.025 496 K HA -0.168 4.145 4.320 -0.012 0.000 0.207 496 K C 1.492 178.065 176.600 -0.045 0.000 1.049 496 K CA 1.622 57.853 56.287 -0.093 0.000 0.933 496 K CB -0.449 31.719 32.500 -0.552 0.000 0.714 496 K HN 0.022 nan 8.250 nan 0.000 0.438 497 D N 1.271 121.683 120.400 0.020 0.000 2.123 497 D HA -0.192 4.441 4.640 -0.012 0.000 0.196 497 D C 1.927 178.270 176.300 0.071 0.000 0.992 497 D CA 0.912 54.966 54.000 0.090 0.000 0.833 497 D CB -0.250 40.604 40.800 0.090 0.000 0.954 497 D HN 0.099 nan 8.370 nan 0.000 0.455 498 L N 0.871 122.131 121.223 0.062 0.000 2.017 498 L HA -0.202 4.131 4.340 -0.012 0.000 0.208 498 L C 1.981 179.001 176.870 0.250 0.000 1.073 498 L CA 1.244 56.144 54.840 0.100 0.000 0.745 498 L CB -0.173 41.895 42.059 0.015 0.000 0.894 498 L HN -0.058 nan 8.230 nan 0.000 0.432 499 N N -0.334 118.520 118.700 0.258 0.000 2.104 499 N HA -0.277 4.456 4.740 -0.012 0.000 0.190 499 N C 1.788 177.426 175.510 0.214 0.000 1.024 499 N CA 1.473 54.677 53.050 0.257 0.000 0.853 499 N CB -0.370 38.222 38.487 0.174 0.000 1.008 499 N HN 0.370 nan 8.380 nan 0.000 0.424 500 Q N 1.288 121.171 119.800 0.138 0.000 2.124 500 Q HA -0.108 4.225 4.340 -0.012 0.000 0.202 500 Q C 1.298 177.343 176.000 0.075 0.000 0.977 500 Q CA 1.333 57.196 55.803 0.101 0.000 0.850 500 Q CB -0.149 28.648 28.738 0.098 0.000 0.901 500 Q HN 0.190 nan 8.270 nan 0.000 0.429 501 E N -0.720 119.511 120.200 0.053 0.000 2.333 501 E HA -0.132 4.211 4.350 -0.012 0.000 0.198 501 E C 1.275 177.760 176.600 -0.192 0.000 1.007 501 E CA 0.671 57.028 56.400 -0.072 0.000 0.845 501 E CB -0.179 29.443 29.700 -0.129 0.000 0.766 501 E HN 0.466 nan 8.360 nan 0.000 0.507 502 F N 0.109 120.042 119.950 -0.027 0.000 2.664 502 F HA 0.104 4.624 4.527 -0.011 0.000 0.296 502 F C 1.074 176.819 175.800 -0.092 0.000 1.125 502 F CA -0.029 57.932 58.000 -0.065 0.000 1.444 502 F CB 0.239 39.202 39.000 -0.063 0.000 1.114 502 F HN -0.162 nan 8.300 nan 0.000 0.576 503 L N 1.549 122.815 121.223 0.072 0.000 2.410 503 L HA 0.107 4.440 4.340 -0.012 0.000 0.273 503 L C 0.303 177.145 176.870 -0.047 0.000 1.152 503 L CA -0.225 54.614 54.840 -0.002 0.000 0.855 503 L CB 0.362 42.430 42.059 0.016 0.000 1.129 503 L HN -0.048 nan 8.230 nan 0.000 0.463 504 K N 3.842 124.184 120.400 -0.096 0.000 2.382 504 K HA 0.234 4.547 4.320 -0.012 0.000 0.275 504 K C -2.171 174.396 176.600 -0.056 0.000 1.009 504 K CA -1.376 54.850 56.287 -0.102 0.000 0.970 504 K CB 0.184 32.590 32.500 -0.157 0.000 0.934 504 K HN 0.332 nan 8.250 nan 0.000 0.479 505 P HA 0.107 nan 4.420 nan 0.000 0.281 505 P C -0.775 176.473 177.300 -0.085 0.000 1.249 505 P CA -0.631 62.427 63.100 -0.070 0.000 0.810 505 P CB 1.080 32.748 31.700 -0.053 0.000 1.008 506 T N -2.680 111.801 114.554 -0.123 0.000 2.945 506 T HA 0.327 4.670 4.350 -0.012 0.000 0.286 506 T C 0.867 175.454 174.700 -0.189 0.000 1.025 506 T CA -0.687 61.316 62.100 -0.162 0.000 1.039 506 T CB 1.329 70.063 68.868 -0.224 0.000 1.068 506 T HN 0.327 nan 8.240 nan 0.000 0.497 507 E N 0.305 120.382 120.200 -0.205 0.000 2.208 507 E HA 0.067 4.410 4.350 -0.012 0.000 0.193 507 E C 0.341 176.621 176.600 -0.533 0.000 0.988 507 E CA 0.659 56.907 56.400 -0.252 0.000 0.828 507 E CB 0.049 29.719 29.700 -0.050 0.000 0.763 507 E HN 0.440 nan 8.360 nan 0.000 0.478 508 M N -0.331 118.906 119.600 -0.605 0.000 2.569 508 M HA 0.359 4.832 4.480 -0.012 0.000 0.279 508 M C -2.670 173.336 176.300 -0.490 0.000 1.253 508 M CA -2.693 52.167 55.300 -0.732 0.000 0.867 508 M CB 1.776 33.622 32.600 -1.256 0.000 1.727 508 M HN -0.321 nan 8.290 nan 0.000 0.467 509 P HA 0.106 nan 4.420 nan 0.000 0.267 509 P C 0.603 177.759 177.300 -0.241 0.000 1.201 509 P CA 0.306 63.242 63.100 -0.273 0.000 0.775 509 P CB 0.343 31.901 31.700 -0.236 0.000 0.854 510 T N 0.258 114.734 114.554 -0.130 0.000 2.699 510 T HA -0.169 4.174 4.350 -0.012 0.000 0.268 510 T C 1.402 176.106 174.700 0.007 0.000 1.036 510 T CA 1.348 63.435 62.100 -0.022 0.000 1.147 510 T CB -0.403 68.491 68.868 0.043 0.000 0.862 510 T HN 0.485 nan 8.240 nan 0.000 0.446 511 E N 0.484 120.670 120.200 -0.023 0.000 2.274 511 E HA -0.013 4.330 4.350 -0.012 0.000 0.194 511 E C 2.337 178.918 176.600 -0.032 0.000 0.996 511 E CA 0.349 56.758 56.400 0.014 0.000 0.840 511 E CB -0.231 29.507 29.700 0.064 0.000 0.772 511 E HN 0.346 nan 8.360 nan 0.000 0.491 512 V N 1.044 120.868 119.914 -0.150 0.000 2.346 512 V HA -0.191 3.922 4.120 -0.012 0.000 0.244 512 V C 2.454 178.506 176.094 -0.070 0.000 1.037 512 V CA 1.069 63.232 62.300 -0.229 0.000 1.029 512 V CB -0.463 30.994 31.823 -0.611 0.000 0.663 512 V HN 0.198 nan 8.190 nan 0.000 0.454 513 L N 0.367 121.487 121.223 -0.172 0.000 2.079 513 L HA -0.183 4.150 4.340 -0.012 0.000 0.210 513 L C 2.421 179.347 176.870 0.093 0.000 1.081 513 L CA 1.428 56.160 54.840 -0.180 0.000 0.752 513 L CB -0.900 40.760 42.059 -0.666 0.000 0.896 513 L HN 0.367 nan 8.230 nan 0.000 0.433 514 N N 0.266 119.078 118.700 0.188 0.000 2.205 514 N HA -0.184 4.549 4.740 -0.012 0.000 0.186 514 N C 1.937 177.471 175.510 0.041 0.000 1.015 514 N CA 1.037 54.205 53.050 0.197 0.000 0.862 514 N CB -0.265 38.288 38.487 0.110 0.000 0.986 514 N HN 0.175 nan 8.380 nan 0.000 0.429 515 R N 0.466 120.951 120.500 -0.024 0.000 2.091 515 R HA 0.076 4.409 4.340 -0.012 0.000 0.238 515 R C 2.302 178.493 176.300 -0.181 0.000 1.136 515 R CA 1.104 57.096 56.100 -0.180 0.000 0.959 515 R CB -0.695 29.499 30.300 -0.177 0.000 0.856 515 R HN 0.127 nan 8.270 nan 0.000 0.437 516 S N 0.216 115.877 115.700 -0.064 0.000 2.395 516 S HA -0.030 4.433 4.470 -0.012 0.000 0.225 516 S C 1.636 176.198 174.600 -0.063 0.000 1.027 516 S CA 0.648 58.794 58.200 -0.091 0.000 0.965 516 S CB -0.230 62.955 63.200 -0.024 0.000 0.812 516 S HN 0.187 nan 8.310 nan 0.000 0.482 517 L N 2.957 124.219 121.223 0.064 0.000 2.012 517 L HA -0.094 4.239 4.340 -0.012 0.000 0.210 517 L C 1.569 178.466 176.870 0.044 0.000 1.073 517 L CA 1.815 56.723 54.840 0.113 0.000 0.748 517 L CB -0.861 41.340 42.059 0.236 0.000 0.891 517 L HN 0.129 nan 8.230 nan 0.000 0.431 518 N N -0.424 118.267 118.700 -0.015 0.000 2.244 518 N HA -0.130 4.603 4.740 -0.012 0.000 0.183 518 N C 1.901 177.349 175.510 -0.102 0.000 1.016 518 N CA 1.554 54.577 53.050 -0.044 0.000 0.866 518 N CB -0.381 38.048 38.487 -0.096 0.000 0.980 518 N HN 0.390 nan 8.380 nan 0.000 0.430 519 L N 0.510 121.594 121.223 -0.232 0.000 2.056 519 L HA -0.081 4.252 4.340 -0.012 0.000 0.207 519 L C 2.360 179.166 176.870 -0.107 0.000 1.078 519 L CA 1.081 55.672 54.840 -0.415 0.000 0.749 519 L CB -0.462 41.068 42.059 -0.882 0.000 0.901 519 L HN 0.101 nan 8.230 nan 0.000 0.433 520 A N 0.141 122.932 122.820 -0.049 0.000 1.908 520 A HA -0.229 4.084 4.320 -0.012 0.000 0.218 520 A C 2.368 180.084 177.584 0.220 0.000 1.181 520 A CA 1.655 53.681 52.037 -0.018 0.000 0.627 520 A CB -0.483 18.243 19.000 -0.456 0.000 0.818 520 A HN 0.331 nan 8.150 nan 0.000 0.445 521 R N -0.886 119.763 120.500 0.249 0.000 2.115 521 R HA -0.037 4.296 4.340 -0.012 0.000 0.230 521 R C 1.962 178.404 176.300 0.237 0.000 1.111 521 R CA 1.191 57.470 56.100 0.299 0.000 0.976 521 R CB -0.455 29.966 30.300 0.201 0.000 0.870 521 R HN 0.380 nan 8.270 nan 0.000 0.445 522 V N 0.931 120.957 119.914 0.187 0.000 2.343 522 V HA -0.285 3.828 4.120 -0.012 0.000 0.247 522 V C 2.336 178.652 176.094 0.370 0.000 1.051 522 V CA 1.530 63.984 62.300 0.257 0.000 1.036 522 V CB -0.310 31.627 31.823 0.190 0.000 0.654 522 V HN 0.293 nan 8.190 nan 0.000 0.451 523 M N -0.357 119.435 119.600 0.321 0.000 2.086 523 M HA -0.183 4.290 4.480 -0.012 0.000 0.261 523 M C 2.074 178.585 176.300 0.351 0.000 1.067 523 M CA 1.992 57.478 55.300 0.310 0.000 1.116 523 M CB -1.417 31.286 32.600 0.171 0.000 1.348 523 M HN 0.399 nan 8.290 nan 0.000 0.407 524 D N -0.217 120.387 120.400 0.341 0.000 2.218 524 D HA -0.094 4.539 4.640 -0.012 0.000 0.204 524 D C 1.819 178.241 176.300 0.204 0.000 0.976 524 D CA 0.746 54.918 54.000 0.286 0.000 0.853 524 D CB 0.428 41.406 40.800 0.296 0.000 0.939 524 D HN 0.116 nan 8.370 nan 0.000 0.481 525 V N -0.339 119.714 119.914 0.232 0.000 2.685 525 V HA -0.013 4.100 4.120 -0.012 0.000 0.244 525 V C 1.719 177.936 176.094 0.206 0.000 1.054 525 V CA 0.684 63.098 62.300 0.190 0.000 1.076 525 V CB 0.153 32.100 31.823 0.206 0.000 0.725 525 V HN 0.197 nan 8.190 nan 0.000 0.467 526 L N -1.738 119.671 121.223 0.311 0.000 2.470 526 L HA 0.249 4.582 4.340 -0.012 0.000 0.219 526 L C 0.828 177.712 176.870 0.024 0.000 1.071 526 L CA 1.083 56.059 54.840 0.227 0.000 0.850 526 L CB -0.286 42.025 42.059 0.421 0.000 1.040 526 L HN 0.338 nan 8.230 nan 0.000 0.475 527 Y N 0.676 121.076 120.300 0.166 0.000 2.685 527 Y HA 0.366 4.909 4.550 -0.011 0.000 0.339 527 Y C 0.221 176.167 175.900 0.077 0.000 0.961 527 Y CA -0.726 57.449 58.100 0.126 0.000 1.330 527 Y CB 0.010 38.548 38.460 0.129 0.000 1.269 527 Y HN 0.064 nan 8.280 nan 0.000 0.566 528 R N -0.545 120.024 120.500 0.114 0.000 2.629 528 R HA 0.670 5.003 4.340 -0.012 0.000 0.275 528 R C -1.109 175.133 176.300 -0.096 0.000 1.719 528 R CA -0.494 55.628 56.100 0.036 0.000 1.472 528 R CB 1.201 31.540 30.300 0.065 0.000 1.237 528 R HN 0.105 nan 8.270 nan 0.000 0.589 536 V N -0.487 119.484 119.914 0.096 0.000 3.319 536 V HA 0.872 4.985 4.120 -0.012 0.000 0.317 536 V C 0.470 176.709 176.094 0.241 0.000 1.411 536 V CA 0.259 62.618 62.300 0.099 0.000 1.112 536 V CB 0.175 31.978 31.823 -0.033 0.000 1.031 536 V HN 1.132 nan 8.190 nan 0.000 0.448 537 G N 1.149 110.075 108.800 0.209 0.000 2.906 537 G HA2 -0.110 3.843 3.960 -0.012 0.000 0.686 537 G HA3 -0.110 3.843 3.960 -0.012 0.000 0.686 537 G C -0.252 174.681 174.900 0.055 0.000 1.170 537 G CA -0.208 44.964 45.100 0.120 0.000 0.775 537 G HN 0.295 nan 8.290 nan 0.000 0.630 538 K N 1.359 121.780 120.400 0.034 0.000 2.103 538 K HA 0.134 4.447 4.320 -0.012 0.000 0.207 538 K C 2.976 179.585 176.600 0.015 0.000 1.048 538 K CA 2.513 58.815 56.287 0.025 0.000 0.930 538 K CB -0.251 32.259 32.500 0.017 0.000 0.716 538 K HN 0.999 nan 8.250 nan 0.000 0.444 539 A N 1.097 123.920 122.820 0.004 0.000 1.873 539 A HA -0.041 4.272 4.320 -0.012 0.000 0.215 539 A C 2.386 179.937 177.584 -0.055 0.000 1.186 539 A CA 1.826 53.868 52.037 0.010 0.000 0.616 539 A CB -0.965 18.056 19.000 0.035 0.000 0.823 539 A HN 0.290 nan 8.150 nan 0.000 0.442 540 A N -0.162 122.600 122.820 -0.097 0.000 1.845 540 A HA -0.169 4.144 4.320 -0.012 0.000 0.215 540 A C 2.132 179.543 177.584 -0.289 0.000 1.195 540 A CA 2.097 53.947 52.037 -0.312 0.000 0.616 540 A CB -0.587 18.303 19.000 -0.183 0.000 0.832 540 A HN 0.515 nan 8.150 nan 0.000 0.443 541 K N -0.783 119.608 120.400 -0.015 0.000 2.044 541 K HA -0.153 4.160 4.320 -0.012 0.000 0.210 541 K C 1.981 178.649 176.600 0.114 0.000 1.049 541 K CA 1.677 58.074 56.287 0.185 0.000 0.927 541 K CB -0.566 32.016 32.500 0.137 0.000 0.713 541 K HN 0.419 nan 8.250 nan 0.000 0.443 542 G N -0.495 108.325 108.800 0.033 0.000 2.402 542 G HA2 -0.185 3.768 3.960 -0.012 0.000 0.216 542 G HA3 -0.185 3.768 3.960 -0.012 0.000 0.216 542 G C 1.512 176.425 174.900 0.021 0.000 1.162 542 G CA 0.821 45.950 45.100 0.049 0.000 0.777 542 G HN 0.487 nan 8.290 nan 0.000 0.539 543 G N 0.830 109.575 108.800 -0.091 0.000 2.408 543 G HA2 -0.112 3.842 3.960 -0.012 0.000 0.217 543 G HA3 -0.112 3.842 3.960 -0.012 0.000 0.217 543 G C 1.760 176.602 174.900 -0.096 0.000 1.150 543 G CA 0.616 45.695 45.100 -0.034 0.000 0.776 543 G HN 0.425 nan 8.290 nan 0.000 0.542 544 I N 0.910 121.195 120.570 -0.475 0.000 2.226 544 I HA -0.167 3.996 4.170 -0.012 0.000 0.245 544 I C 2.963 179.017 176.117 -0.104 0.000 1.100 544 I CA 1.451 62.539 61.300 -0.353 0.000 1.374 544 I CB -0.320 37.327 38.000 -0.589 0.000 1.057 544 I HN 0.118 nan 8.210 nan 0.000 0.413 545 T N 0.109 114.666 114.554 0.005 0.000 2.737 545 T HA -0.147 4.196 4.350 -0.012 0.000 0.265 545 T C 2.068 176.854 174.700 0.143 0.000 1.038 545 T CA 1.785 63.953 62.100 0.113 0.000 1.144 545 T CB -0.301 68.672 68.868 0.174 0.000 0.866 545 T HN 0.513 nan 8.240 nan 0.000 0.434 546 S N 1.802 117.593 115.700 0.153 0.000 2.383 546 S HA 0.059 4.522 4.470 -0.012 0.000 0.227 546 S C 2.064 176.856 174.600 0.321 0.000 1.026 546 S CA 0.759 59.076 58.200 0.195 0.000 0.981 546 S CB -0.658 62.644 63.200 0.170 0.000 0.818 546 S HN 0.418 nan 8.310 nan 0.000 0.472 547 L N -0.185 121.232 121.223 0.323 0.000 2.249 547 L HA 0.286 4.619 4.340 -0.012 0.000 0.207 547 L C 2.109 179.116 176.870 0.228 0.000 1.090 547 L CA 0.665 55.719 54.840 0.357 0.000 0.802 547 L CB -0.326 41.911 42.059 0.296 0.000 0.947 547 L HN 0.301 nan 8.230 nan 0.000 0.453 548 L N -1.495 119.836 121.223 0.180 0.000 2.609 548 L HA 0.148 4.481 4.340 -0.012 0.000 0.230 548 L C 2.038 179.044 176.870 0.227 0.000 1.064 548 L CA 0.090 55.013 54.840 0.139 0.000 0.873 548 L CB 0.361 42.391 42.059 -0.047 0.000 1.139 548 L HN 0.080 nan 8.230 nan 0.000 0.490 549 I N -0.370 120.331 120.570 0.217 0.000 2.726 549 I HA 0.006 4.169 4.170 -0.012 0.000 0.243 549 I C 0.389 176.604 176.117 0.164 0.000 1.082 549 I CA 0.388 61.804 61.300 0.194 0.000 1.447 549 I CB 0.233 38.327 38.000 0.157 0.000 1.250 549 I HN 0.096 nan 8.210 nan 0.000 0.453 550 E N 3.771 124.070 120.200 0.165 0.000 2.152 550 E HA 0.201 4.544 4.350 -0.012 0.000 0.285 550 E C -2.220 174.491 176.600 0.186 0.000 1.043 550 E CA -1.925 54.560 56.400 0.143 0.000 0.839 550 E CB 0.473 30.240 29.700 0.111 0.000 1.069 550 E HN 0.165 nan 8.360 nan 0.000 0.399 551 P HA 0.116 nan 4.420 nan 0.000 0.274 551 P C -0.243 177.131 177.300 0.125 0.000 1.256 551 P CA -0.197 63.016 63.100 0.188 0.000 0.795 551 P CB 1.022 32.801 31.700 0.132 0.000 1.038 552 I N 0.196 120.836 120.570 0.117 0.000 2.396 552 I HA 0.289 4.452 4.170 -0.012 0.000 0.292 552 I C 0.806 176.943 176.117 0.032 0.000 0.999 552 I CA -0.936 60.376 61.300 0.019 0.000 1.310 552 I CB 1.286 39.259 38.000 -0.044 0.000 1.404 552 I HN 0.314 nan 8.210 nan 0.000 0.496 553 A N 7.745 130.572 122.820 0.011 0.000 2.396 553 A HA 0.475 4.788 4.320 -0.012 0.000 0.279 553 A C 0.067 177.661 177.584 0.016 0.000 1.165 553 A CA -0.314 51.733 52.037 0.016 0.000 0.824 553 A CB 0.052 19.057 19.000 0.008 0.000 1.100 553 A HN 0.673 nan 8.150 nan 0.000 0.516 554 L N 0.000 121.239 121.223 0.027 0.000 2.949 554 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 554 L CA 0.000 54.860 54.840 0.033 0.000 0.813 554 L CB 0.000 42.084 42.059 0.041 0.000 0.961 554 L HN 0.000 nan 8.230 nan 0.000 0.502