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 3g4f_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 RHYLSVYQDX 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 0.000 177.553 177.584 -0.051 0.000 1.274 25 A CA 0.000 52.112 52.037 0.124 0.000 0.836 25 A CB 0.000 19.116 19.000 0.194 0.000 0.831 26 D N 0.968 121.309 120.400 -0.099 0.000 2.656 26 D HA 0.485 5.122 4.640 -0.005 0.000 0.303 26 D C -0.163 175.969 176.300 -0.280 0.000 1.199 26 D CA -0.346 53.465 54.000 -0.314 0.000 0.797 26 D CB -0.891 39.809 40.800 -0.166 0.000 1.170 26 D HN 0.536 nan 8.370 nan 0.000 0.509 27 F N -0.191 119.788 119.950 0.047 0.000 2.613 27 F HA 0.197 4.720 4.527 -0.006 0.000 0.373 27 F C 1.282 177.104 175.800 0.037 0.000 1.085 27 F CA -0.630 57.386 58.000 0.027 0.000 1.309 27 F CB -0.143 38.867 39.000 0.016 0.000 0.986 27 F HN 0.205 nan 8.300 nan 0.000 0.592 28 Q N -0.231 119.719 119.800 0.250 0.000 1.036 28 Q HA -0.194 4.143 4.340 -0.005 0.000 0.331 28 Q C -2.578 173.501 176.000 0.133 0.000 1.034 28 Q CA 1.599 57.534 55.803 0.220 0.000 0.584 28 Q CB -2.213 26.690 28.738 0.275 0.000 4.823 28 Q HN 0.739 nan 8.270 nan 0.000 0.458 29 P HA 0.404 nan 4.420 nan 0.000 0.288 29 P C -1.416 175.946 177.300 0.102 0.000 1.300 29 P CA -0.630 62.559 63.100 0.149 0.000 0.910 29 P CB 1.774 33.554 31.700 0.132 0.000 1.256 30 S N 0.183 115.969 115.700 0.142 0.000 2.560 30 S HA 0.058 4.525 4.470 -0.005 0.000 0.284 30 S C 1.425 176.024 174.600 -0.002 0.000 1.327 30 S CA -0.480 57.789 58.200 0.115 0.000 1.055 30 S CB -0.610 62.734 63.200 0.241 0.000 0.868 30 S HN 0.469 nan 8.310 nan 0.000 0.506 31 I N 1.251 121.703 120.570 -0.195 0.000 3.176 31 I HA 0.160 4.326 4.170 -0.005 0.000 0.275 31 I C 0.968 176.802 176.117 -0.472 0.000 1.298 31 I CA 0.416 61.481 61.300 -0.392 0.000 1.445 31 I CB -0.295 37.344 38.000 -0.601 0.000 1.075 31 I HN 0.656 nan 8.210 nan 0.000 0.482 32 W N 2.021 123.351 121.300 0.050 0.000 3.077 32 W HA 0.476 5.132 4.660 -0.006 0.000 0.266 32 W C 2.012 178.536 176.519 0.009 0.000 1.300 32 W CA 0.655 58.035 57.345 0.059 0.000 1.586 32 W CB -0.254 29.346 29.460 0.234 0.000 1.103 32 W HN 0.380 nan 8.180 nan 0.000 0.652 33 G N 1.793 110.699 108.800 0.177 0.000 2.651 33 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.315 33 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.315 33 G C 0.364 175.350 174.900 0.144 0.000 1.258 33 G CA 1.191 46.364 45.100 0.121 0.000 1.002 33 G HN 0.197 nan 8.290 nan 0.000 0.551 34 D N 0.824 121.270 120.400 0.077 0.000 2.424 34 D HA 0.240 4.877 4.640 -0.005 0.000 0.220 34 D C 2.191 178.481 176.300 -0.018 0.000 1.150 34 D CA -0.425 53.610 54.000 0.059 0.000 0.831 34 D CB 0.353 41.179 40.800 0.043 0.000 0.981 34 D HN 0.245 nan 8.370 nan 0.000 0.500 35 L N -0.199 120.956 121.223 -0.113 0.000 2.089 35 L HA -0.187 4.150 4.340 -0.005 0.000 0.213 35 L C 0.920 177.527 176.870 -0.438 0.000 1.079 35 L CA 1.823 56.446 54.840 -0.362 0.000 0.758 35 L CB -0.447 41.246 42.059 -0.610 0.000 0.891 35 L HN 0.028 nan 8.230 nan 0.000 0.433 36 F N -1.936 118.021 119.950 0.012 0.000 2.721 36 F HA 0.072 4.596 4.527 -0.006 0.000 0.301 36 F C 2.107 177.886 175.800 -0.034 0.000 1.096 36 F CA -0.242 57.731 58.000 -0.045 0.000 1.308 36 F CB -0.340 38.590 39.000 -0.118 0.000 1.086 36 F HN -0.074 nan 8.300 nan 0.000 0.587 37 L N -0.002 121.294 121.223 0.121 0.000 1.989 37 L HA -0.160 4.177 4.340 -0.005 0.000 0.211 37 L C 0.716 177.620 176.870 0.056 0.000 1.071 37 L CA 1.429 56.323 54.840 0.090 0.000 0.749 37 L CB -0.321 41.782 42.059 0.073 0.000 0.890 37 L HN 0.082 nan 8.230 nan 0.000 0.431 38 N N -0.453 118.270 118.700 0.038 0.000 2.503 38 N HA 0.060 4.797 4.740 -0.005 0.000 0.267 38 N C -0.297 175.228 175.510 0.026 0.000 1.214 38 N CA -0.250 52.817 53.050 0.028 0.000 0.959 38 N CB 0.499 38.998 38.487 0.021 0.000 1.142 38 N HN 0.196 nan 8.380 nan 0.000 0.455 39 C N 2.352 121.663 119.300 0.018 0.000 2.611 39 C HA 0.085 4.542 4.460 -0.005 0.000 0.416 39 C C -1.549 173.461 174.990 0.035 0.000 1.366 39 C CA -0.836 58.187 59.018 0.008 0.000 1.761 39 C CB -0.915 26.830 27.740 0.008 0.000 2.619 39 C HN 0.572 nan 8.230 nan 0.000 0.606 40 P HA 0.322 nan 4.420 nan 0.000 0.267 40 P C -0.301 177.116 177.300 0.195 0.000 1.200 40 P CA 0.843 64.013 63.100 0.116 0.000 0.772 40 P CB 0.322 32.083 31.700 0.102 0.000 0.855 46 A N 3.215 126.024 122.820 -0.018 0.000 2.015 46 A HA -0.123 4.193 4.320 -0.005 0.000 0.219 46 A C 1.759 179.349 177.584 0.010 0.000 1.163 46 A CA 1.796 53.830 52.037 -0.006 0.000 0.646 46 A CB -0.116 18.883 19.000 -0.001 0.000 0.806 46 A HN 0.563 nan 8.150 nan 0.000 0.448 47 E N -0.087 120.119 120.200 0.010 0.000 2.038 47 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 47 E C 2.113 178.734 176.600 0.035 0.000 1.000 47 E CA 2.245 58.658 56.400 0.022 0.000 0.803 47 E CB -0.550 29.161 29.700 0.018 0.000 0.750 47 E HN 0.560 nan 8.360 nan 0.000 0.448 48 T N -1.059 113.512 114.554 0.029 0.000 2.915 48 T HA -0.109 4.238 4.350 -0.005 0.000 0.269 48 T C 1.548 176.292 174.700 0.073 0.000 1.071 48 T CA 1.409 63.539 62.100 0.050 0.000 1.132 48 T CB -0.296 68.593 68.868 0.034 0.000 0.878 48 T HN 0.237 nan 8.240 nan 0.000 0.479 49 E N 0.617 120.843 120.200 0.042 0.000 2.150 49 E HA -0.097 4.249 4.350 -0.005 0.000 0.193 49 E C 2.350 179.019 176.600 0.115 0.000 0.985 49 E CA 0.998 57.434 56.400 0.061 0.000 0.814 49 E CB -0.015 29.694 29.700 0.015 0.000 0.752 49 E HN 0.610 nan 8.360 nan 0.000 0.466 50 K N 0.525 120.975 120.400 0.083 0.000 2.097 50 K HA -0.122 4.194 4.320 -0.005 0.000 0.205 50 K C 2.179 178.838 176.600 0.099 0.000 1.050 50 K CA 0.689 57.025 56.287 0.081 0.000 0.938 50 K CB -0.067 32.464 32.500 0.052 0.000 0.718 50 K HN -0.140 nan 8.250 nan 0.000 0.442 51 R N 1.057 121.621 120.500 0.106 0.000 2.115 51 R HA -0.204 4.132 4.340 -0.005 0.000 0.239 51 R C 2.264 178.667 176.300 0.171 0.000 1.133 51 R CA 1.926 58.098 56.100 0.119 0.000 0.935 51 R CB -0.954 29.418 30.300 0.121 0.000 0.853 51 R HN 0.386 nan 8.270 nan 0.000 0.433 52 H N 0.173 119.317 119.070 0.124 0.000 2.265 52 H HA -0.215 4.337 4.556 -0.006 0.000 0.293 52 H C 1.901 177.347 175.328 0.197 0.000 1.089 52 H CA 2.488 58.654 56.048 0.196 0.000 1.244 52 H CB -0.173 29.659 29.762 0.116 0.000 1.355 52 H HN 0.438 nan 8.280 nan 0.000 0.485 53 Q N 0.086 120.014 119.800 0.214 0.000 2.152 53 Q HA -0.218 4.119 4.340 -0.005 0.000 0.206 53 Q C 2.540 178.545 176.000 0.009 0.000 0.985 53 Q CA 2.007 57.873 55.803 0.106 0.000 0.863 53 Q CB -0.010 28.794 28.738 0.111 0.000 0.904 53 Q HN 0.614 nan 8.270 nan 0.000 0.422 54 Q N -0.187 119.627 119.800 0.024 0.000 2.062 54 Q HA -0.089 4.248 4.340 -0.005 0.000 0.196 54 Q C 2.190 178.155 176.000 -0.058 0.000 0.967 54 Q CA 0.724 56.523 55.803 -0.007 0.000 0.832 54 Q CB 0.004 28.752 28.738 0.016 0.000 0.899 54 Q HN 0.445 nan 8.270 nan 0.000 0.442 55 L N 1.039 122.236 121.223 -0.044 0.000 2.189 55 L HA -0.234 4.103 4.340 -0.005 0.000 0.214 55 L C 2.571 179.190 176.870 -0.419 0.000 1.097 55 L CA 1.437 56.205 54.840 -0.121 0.000 0.764 55 L CB -0.381 41.714 42.059 0.060 0.000 0.900 55 L HN 0.240 nan 8.230 nan 0.000 0.436 56 K N -0.012 120.112 120.400 -0.459 0.000 2.025 56 K HA -0.179 4.138 4.320 -0.005 0.000 0.207 56 K C 2.029 178.466 176.600 -0.272 0.000 1.049 56 K CA 1.193 57.089 56.287 -0.652 0.000 0.933 56 K CB 0.104 32.363 32.500 -0.401 0.000 0.714 56 K HN 0.134 nan 8.250 nan 0.000 0.438 57 E N 1.074 121.181 120.200 -0.155 0.000 2.110 57 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 57 E C 1.899 178.432 176.600 -0.111 0.000 0.988 57 E CA 1.197 57.548 56.400 -0.081 0.000 0.804 57 E CB -0.064 29.608 29.700 -0.047 0.000 0.745 57 E HN 0.480 nan 8.360 nan 0.000 0.458 58 E N 0.474 120.592 120.200 -0.138 0.000 2.023 58 E HA -0.143 4.204 4.350 -0.005 0.000 0.196 58 E C 2.260 178.757 176.600 -0.171 0.000 1.003 58 E CA 1.377 57.701 56.400 -0.127 0.000 0.809 58 E CB -0.112 29.529 29.700 -0.099 0.000 0.755 58 E HN 0.023 nan 8.360 nan 0.000 0.449 59 V N 1.369 121.123 119.914 -0.267 0.000 2.392 59 V HA -0.303 3.814 4.120 -0.005 0.000 0.249 59 V C 2.460 178.257 176.094 -0.496 0.000 1.059 59 V CA 2.051 64.138 62.300 -0.355 0.000 1.051 59 V CB -0.596 30.904 31.823 -0.539 0.000 0.658 59 V HN 0.243 nan 8.190 nan 0.000 0.455 60 R N 0.244 120.486 120.500 -0.430 0.000 2.096 60 R HA -0.238 4.099 4.340 -0.005 0.000 0.240 60 R C 2.373 178.571 176.300 -0.171 0.000 1.139 60 R CA 2.079 58.012 56.100 -0.279 0.000 0.952 60 R CB -0.180 30.131 30.300 0.017 0.000 0.854 60 R HN 0.475 nan 8.270 nan 0.000 0.436 61 K N -0.391 119.932 120.400 -0.129 0.000 2.155 61 K HA -0.023 4.294 4.320 -0.005 0.000 0.203 61 K C 2.029 178.566 176.600 -0.105 0.000 1.052 61 K CA 1.339 57.572 56.287 -0.090 0.000 0.948 61 K CB 0.032 32.488 32.500 -0.073 0.000 0.728 61 K HN 0.234 nan 8.250 nan 0.000 0.448 62 M N 0.299 119.819 119.600 -0.133 0.000 2.549 62 M HA -0.065 4.411 4.480 -0.005 0.000 0.260 62 M C 1.679 177.894 176.300 -0.141 0.000 1.076 62 M CA 1.151 56.336 55.300 -0.191 0.000 1.090 62 M CB -0.056 32.378 32.600 -0.276 0.000 1.418 62 M HN 0.139 nan 8.290 nan 0.000 0.486 63 I N -1.167 119.383 120.570 -0.033 0.000 2.494 63 I HA -0.146 4.021 4.170 -0.005 0.000 0.250 63 I C 2.115 178.233 176.117 0.002 0.000 1.112 63 I CA 0.582 61.912 61.300 0.050 0.000 1.438 63 I CB 0.006 37.999 38.000 -0.012 0.000 1.111 63 I HN -0.030 nan 8.210 nan 0.000 0.431 64 V N 1.203 121.102 119.914 -0.024 0.000 2.548 64 V HA -0.019 4.098 4.120 -0.005 0.000 0.249 64 V C 1.300 177.377 176.094 -0.029 0.000 1.055 64 V CA 0.851 63.142 62.300 -0.015 0.000 1.065 64 V CB -0.865 30.952 31.823 -0.010 0.000 0.681 64 V HN 0.349 nan 8.190 nan 0.000 0.462 65 A N 0.751 123.537 122.820 -0.055 0.000 2.322 65 A HA 0.558 4.875 4.320 -0.005 0.000 0.269 65 A C -2.317 175.224 177.584 -0.072 0.000 1.094 65 A CA -1.182 50.817 52.037 -0.063 0.000 0.807 65 A CB -0.179 18.772 19.000 -0.081 0.000 1.047 65 A HN 0.251 nan 8.150 nan 0.000 0.487 66 P HA 0.316 nan 4.420 nan 0.000 0.272 66 P C -0.329 176.926 177.300 -0.075 0.000 1.223 66 P CA 0.199 63.268 63.100 -0.051 0.000 0.784 66 P CB 0.510 32.187 31.700 -0.039 0.000 0.923 67 M N 0.745 120.308 119.600 -0.062 0.000 2.861 67 M HA 0.487 4.964 4.480 -0.005 0.000 0.294 67 M C 1.505 177.782 176.300 -0.039 0.000 1.185 67 M CA -0.891 54.366 55.300 -0.071 0.000 0.809 67 M CB 1.227 33.773 32.600 -0.091 0.000 1.722 67 M HN 0.281 nan 8.290 nan 0.000 0.496 68 A N 0.741 123.541 122.820 -0.034 0.000 1.948 68 A HA -0.116 4.200 4.320 -0.005 0.000 0.220 68 A C 0.548 178.127 177.584 -0.008 0.000 1.177 68 A CA 2.042 54.066 52.037 -0.022 0.000 0.636 68 A CB -0.835 18.154 19.000 -0.020 0.000 0.815 68 A HN 0.917 nan 8.150 nan 0.000 0.449 69 N N -4.434 114.267 118.700 0.003 0.000 3.106 69 N HA 0.182 4.919 4.740 -0.005 0.000 0.253 69 N C 0.211 175.739 175.510 0.029 0.000 1.506 69 N CA -0.014 53.044 53.050 0.014 0.000 0.876 69 N CB 0.618 39.116 38.487 0.019 0.000 1.452 69 N HN -0.135 nan 8.380 nan 0.000 0.542 70 S N -0.007 115.714 115.700 0.035 0.000 2.383 70 S HA -0.130 4.337 4.470 -0.005 0.000 0.229 70 S C 1.598 176.243 174.600 0.076 0.000 1.030 70 S CA 2.078 60.305 58.200 0.045 0.000 1.002 70 S CB -0.494 62.729 63.200 0.038 0.000 0.829 70 S HN 0.632 nan 8.310 nan 0.000 0.467 71 T N 1.984 116.594 114.554 0.094 0.000 2.788 71 T HA -0.137 4.210 4.350 -0.005 0.000 0.268 71 T C 1.897 176.694 174.700 0.161 0.000 1.044 71 T CA 1.205 63.395 62.100 0.150 0.000 1.139 71 T CB -0.230 68.735 68.868 0.162 0.000 0.867 71 T HN 0.432 nan 8.240 nan 0.000 0.454 72 Q N 0.196 120.063 119.800 0.111 0.000 2.083 72 Q HA -0.075 4.261 4.340 -0.005 0.000 0.198 72 Q C 2.412 178.499 176.000 0.146 0.000 0.969 72 Q CA 1.060 56.934 55.803 0.117 0.000 0.838 72 Q CB -0.082 28.689 28.738 0.056 0.000 0.900 72 Q HN 0.170 nan 8.270 nan 0.000 0.436 73 K N 1.053 121.515 120.400 0.103 0.000 2.074 73 K HA -0.164 4.153 4.320 -0.005 0.000 0.209 73 K C 1.715 178.415 176.600 0.167 0.000 1.048 73 K CA 1.383 57.744 56.287 0.123 0.000 0.926 73 K CB -0.471 32.069 32.500 0.068 0.000 0.713 73 K HN 0.166 nan 8.250 nan 0.000 0.444 74 L N -0.242 121.063 121.223 0.136 0.000 1.994 74 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 74 L C 2.481 179.443 176.870 0.153 0.000 1.071 74 L CA 1.417 56.329 54.840 0.121 0.000 0.745 74 L CB -0.784 41.340 42.059 0.108 0.000 0.892 74 L HN 0.264 nan 8.230 nan 0.000 0.431 75 A N -0.224 122.728 122.820 0.220 0.000 1.917 75 A HA -0.305 4.012 4.320 -0.005 0.000 0.219 75 A C 2.194 179.925 177.584 0.245 0.000 1.182 75 A CA 2.037 54.228 52.037 0.257 0.000 0.633 75 A CB -0.928 18.263 19.000 0.318 0.000 0.819 75 A HN 0.433 nan 8.150 nan 0.000 0.448 76 F N 0.267 120.283 119.950 0.110 0.000 2.163 76 F HA -0.055 4.468 4.527 -0.007 0.000 0.297 76 F C 1.949 177.782 175.800 0.055 0.000 1.094 76 F CA 1.382 59.438 58.000 0.093 0.000 1.290 76 F CB -0.234 38.801 39.000 0.060 0.000 1.017 76 F HN 0.171 nan 8.300 nan 0.000 0.483 77 I N 0.178 120.761 120.570 0.021 0.000 2.226 77 I HA -0.289 3.878 4.170 -0.005 0.000 0.245 77 I C 2.137 178.192 176.117 -0.103 0.000 1.100 77 I CA 1.775 63.024 61.300 -0.085 0.000 1.374 77 I CB -0.573 37.427 38.000 -0.000 0.000 1.057 77 I HN 0.128 nan 8.210 nan 0.000 0.413 78 D N 0.517 120.890 120.400 -0.046 0.000 2.104 78 D HA -0.181 4.455 4.640 -0.005 0.000 0.194 78 D C 2.255 178.469 176.300 -0.144 0.000 0.994 78 D CA 1.612 55.572 54.000 -0.065 0.000 0.830 78 D CB 0.100 40.888 40.800 -0.019 0.000 0.959 78 D HN 0.111 nan 8.370 nan 0.000 0.452 79 S N -1.131 114.487 115.700 -0.136 0.000 2.383 79 S HA -0.086 4.381 4.470 -0.005 0.000 0.227 79 S C 2.165 176.623 174.600 -0.238 0.000 1.026 79 S CA 0.670 58.769 58.200 -0.168 0.000 0.981 79 S CB -0.134 62.984 63.200 -0.137 0.000 0.818 79 S HN 0.158 nan 8.310 nan 0.000 0.472 80 V N 1.955 121.675 119.914 -0.323 0.000 2.407 80 V HA -0.221 3.895 4.120 -0.005 0.000 0.248 80 V C 2.427 178.509 176.094 -0.020 0.000 1.055 80 V CA 1.634 63.812 62.300 -0.203 0.000 1.049 80 V CB -0.656 31.005 31.823 -0.271 0.000 0.662 80 V HN 0.504 nan 8.190 nan 0.000 0.455 81 Q N -0.588 119.189 119.800 -0.038 0.000 2.083 81 Q HA -0.091 4.246 4.340 -0.005 0.000 0.198 81 Q C 2.480 178.466 176.000 -0.023 0.000 0.969 81 Q CA 1.039 56.857 55.803 0.025 0.000 0.838 81 Q CB -0.154 28.602 28.738 0.030 0.000 0.900 81 Q HN 0.539 nan 8.270 nan 0.000 0.436 82 R N 0.313 120.717 120.500 -0.160 0.000 2.189 82 R HA 0.009 4.346 4.340 -0.005 0.000 0.218 82 R C 1.791 178.042 176.300 -0.080 0.000 1.074 82 R CA 0.570 56.506 56.100 -0.273 0.000 0.991 82 R CB 0.022 29.833 30.300 -0.816 0.000 0.883 82 R HN 0.253 nan 8.270 nan 0.000 0.457 83 L N -0.294 120.945 121.223 0.026 0.000 2.591 83 L HA 0.121 4.458 4.340 -0.005 0.000 0.228 83 L C 0.999 177.947 176.870 0.130 0.000 1.133 83 L CA 0.373 55.287 54.840 0.123 0.000 0.880 83 L CB 0.247 42.340 42.059 0.057 0.000 1.033 83 L HN 0.390 nan 8.230 nan 0.000 0.450 84 G N 0.228 109.102 108.800 0.124 0.000 2.143 84 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.249 84 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.249 84 G C 0.585 175.690 174.900 0.340 0.000 0.981 84 G CA 0.351 45.546 45.100 0.159 0.000 0.665 84 G HN 0.327 nan 8.290 nan 0.000 0.528 85 V N -1.612 118.487 119.914 0.308 0.000 3.253 85 V HA 0.522 4.639 4.120 -0.005 0.000 0.320 85 V C 2.023 178.234 176.094 0.195 0.000 1.442 85 V CA 1.247 63.719 62.300 0.287 0.000 1.097 85 V CB 0.055 32.150 31.823 0.454 0.000 1.008 85 V HN 0.984 nan 8.190 nan 0.000 0.463 86 S N 1.183 117.044 115.700 0.269 0.000 2.447 86 S HA -0.237 4.229 4.470 -0.005 0.000 0.233 86 S C 1.864 176.539 174.600 0.124 0.000 1.006 86 S CA 1.404 59.763 58.200 0.266 0.000 0.957 86 S CB -1.061 62.285 63.200 0.242 0.000 0.773 86 S HN 0.972 nan 8.310 nan 0.000 0.507 87 Y N 0.742 121.061 120.300 0.033 0.000 2.403 87 Y HA 0.017 4.564 4.550 -0.005 0.000 0.291 87 Y C 2.146 177.901 175.900 -0.242 0.000 1.143 87 Y CA 1.158 59.193 58.100 -0.109 0.000 1.257 87 Y CB -1.132 37.212 38.460 -0.194 0.000 0.984 87 Y HN 0.333 nan 8.280 nan 0.000 0.550 88 H N -0.698 117.845 119.070 -0.878 0.000 2.529 88 H HA 0.054 4.606 4.556 -0.006 0.000 0.277 88 H C -0.060 174.780 175.328 -0.813 0.000 0.999 88 H CA 0.936 56.382 56.048 -1.003 0.000 1.256 88 H CB 0.021 28.839 29.762 -1.573 0.000 1.402 88 H HN 0.492 nan 8.280 nan 0.000 0.566 89 F N -0.737 119.258 119.950 0.074 0.000 2.810 89 F HA 0.222 4.746 4.527 -0.005 0.000 0.353 89 F C 1.613 177.455 175.800 0.071 0.000 1.227 89 F CA -0.432 57.606 58.000 0.063 0.000 1.210 89 F CB 0.075 39.103 39.000 0.047 0.000 1.039 89 F HN -0.189 nan 8.300 nan 0.000 0.509 90 T N 0.011 114.668 114.554 0.171 0.000 2.652 90 T HA -0.253 4.094 4.350 -0.005 0.000 0.267 90 T C 2.209 177.001 174.700 0.154 0.000 1.039 90 T CA 2.083 64.281 62.100 0.162 0.000 1.153 90 T CB 0.028 68.965 68.868 0.115 0.000 0.863 90 T HN 0.186 nan 8.240 nan 0.000 0.428 91 K N 1.004 121.481 120.400 0.128 0.000 2.097 91 K HA -0.095 4.222 4.320 -0.005 0.000 0.206 91 K C 2.081 178.749 176.600 0.113 0.000 1.049 91 K CA 1.444 57.796 56.287 0.109 0.000 0.933 91 K CB -0.119 32.433 32.500 0.086 0.000 0.717 91 K HN 0.235 nan 8.250 nan 0.000 0.442 92 E N 0.328 120.610 120.200 0.137 0.000 2.047 92 E HA -0.076 4.270 4.350 -0.005 0.000 0.191 92 E C 1.928 178.584 176.600 0.092 0.000 0.987 92 E CA 1.535 58.002 56.400 0.112 0.000 0.799 92 E CB -0.126 29.648 29.700 0.124 0.000 0.752 92 E HN 0.297 nan 8.360 nan 0.000 0.449 93 I N 0.675 121.314 120.570 0.115 0.000 2.163 93 I HA -0.292 3.875 4.170 -0.005 0.000 0.243 93 I C 2.377 178.510 176.117 0.026 0.000 1.085 93 I CA 1.201 62.540 61.300 0.065 0.000 1.347 93 I CB -0.177 37.876 38.000 0.088 0.000 1.044 93 I HN 0.111 nan 8.210 nan 0.000 0.408 94 E N 1.420 121.664 120.200 0.074 0.000 2.065 94 E HA -0.276 4.071 4.350 -0.005 0.000 0.201 94 E C 1.698 178.349 176.600 0.084 0.000 1.016 94 E CA 1.981 58.438 56.400 0.095 0.000 0.818 94 E CB -0.207 29.578 29.700 0.142 0.000 0.749 94 E HN 0.368 nan 8.360 nan 0.000 0.453 95 D N -0.121 120.326 120.400 0.079 0.000 2.158 95 D HA -0.175 4.462 4.640 -0.005 0.000 0.197 95 D C 1.870 178.194 176.300 0.040 0.000 0.995 95 D CA 1.275 55.315 54.000 0.068 0.000 0.846 95 D CB -0.262 40.575 40.800 0.062 0.000 0.941 95 D HN 0.184 nan 8.370 nan 0.000 0.456 96 E N 0.310 120.525 120.200 0.025 0.000 2.051 96 E HA -0.057 4.290 4.350 -0.005 0.000 0.192 96 E C 2.318 178.901 176.600 -0.029 0.000 0.991 96 E CA 0.458 56.863 56.400 0.007 0.000 0.799 96 E CB -0.333 29.376 29.700 0.015 0.000 0.748 96 E HN 0.262 nan 8.360 nan 0.000 0.449 97 L N 0.434 121.620 121.223 -0.061 0.000 2.046 97 L HA -0.178 4.158 4.340 -0.005 0.000 0.208 97 L C 2.582 179.289 176.870 -0.272 0.000 1.077 97 L CA 1.463 56.216 54.840 -0.146 0.000 0.747 97 L CB -0.517 41.451 42.059 -0.152 0.000 0.896 97 L HN 0.252 nan 8.230 nan 0.000 0.432 98 E N 0.462 120.561 120.200 -0.168 0.000 2.049 98 E HA -0.260 4.087 4.350 -0.005 0.000 0.198 98 E C 1.940 178.486 176.600 -0.091 0.000 1.007 98 E CA 1.700 57.987 56.400 -0.189 0.000 0.809 98 E CB 0.043 29.802 29.700 0.098 0.000 0.749 98 E HN 0.457 nan 8.360 nan 0.000 0.450 99 N N 0.777 119.478 118.700 0.003 0.000 2.018 99 N HA -0.190 4.547 4.740 -0.005 0.000 0.196 99 N C 1.975 177.485 175.510 -0.000 0.000 1.043 99 N CA 1.250 54.323 53.050 0.038 0.000 0.856 99 N CB -0.529 37.976 38.487 0.030 0.000 1.042 99 N HN 0.244 nan 8.380 nan 0.000 0.423 100 I N -0.256 120.291 120.570 -0.038 0.000 2.399 100 I HA -0.322 3.845 4.170 -0.005 0.000 0.254 100 I C 2.047 178.128 176.117 -0.059 0.000 1.146 100 I CA 1.136 62.411 61.300 -0.041 0.000 1.412 100 I CB -0.254 37.722 38.000 -0.041 0.000 1.076 100 I HN 0.178 nan 8.210 nan 0.000 0.432 101 Y N 1.172 121.283 120.300 -0.315 0.000 2.176 101 Y HA -0.190 4.356 4.550 -0.006 0.000 0.291 101 Y C 2.425 178.177 175.900 -0.247 0.000 1.122 101 Y CA 1.634 59.499 58.100 -0.393 0.000 1.128 101 Y CB -0.535 37.445 38.460 -0.800 0.000 1.005 101 Y HN 0.169 nan 8.280 nan 0.000 0.509 102 H N -0.342 118.680 119.070 -0.080 0.000 2.556 102 H HA 0.090 4.642 4.556 -0.005 0.000 0.268 102 H C -0.425 174.841 175.328 -0.102 0.000 0.996 102 H CA 0.482 56.459 56.048 -0.118 0.000 1.157 102 H CB -0.031 29.726 29.762 -0.008 0.000 1.355 102 H HN 0.184 nan 8.280 nan 0.000 0.597 103 N N 0.953 119.659 118.700 0.009 0.000 2.750 103 N HA 0.113 4.850 4.740 -0.005 0.000 0.253 103 N C -1.420 174.075 175.510 -0.026 0.000 1.408 103 N CA -0.314 52.735 53.050 -0.002 0.000 0.780 103 N CB 0.859 39.356 38.487 0.017 0.000 1.191 103 N HN 0.218 nan 8.380 nan 0.000 0.511 104 N N 0.576 119.247 118.700 -0.048 0.000 2.310 104 N HA 0.261 4.998 4.740 -0.005 0.000 0.292 104 N C -1.442 174.045 175.510 -0.038 0.000 1.049 104 N CA -0.453 52.571 53.050 -0.043 0.000 0.849 104 N CB 1.092 39.543 38.487 -0.060 0.000 1.532 104 N HN 0.015 nan 8.380 nan 0.000 0.479 105 N N 1.946 120.631 118.700 -0.024 0.000 2.645 105 N HA 0.088 4.825 4.740 -0.005 0.000 0.233 105 N C 0.153 175.648 175.510 -0.025 0.000 1.058 105 N CA -0.225 52.810 53.050 -0.024 0.000 0.942 105 N CB 0.783 39.259 38.487 -0.017 0.000 1.210 105 N HN 0.680 nan 8.380 nan 0.000 0.512 106 D N 2.371 122.750 120.400 -0.035 0.000 2.228 106 D HA -0.128 4.508 4.640 -0.005 0.000 0.203 106 D C -0.082 176.187 176.300 -0.052 0.000 0.988 106 D CA 0.931 54.906 54.000 -0.042 0.000 0.864 106 D CB 0.245 41.014 40.800 -0.051 0.000 0.928 106 D HN 0.431 nan 8.370 nan 0.000 0.469 107 A N 0.260 123.051 122.820 -0.048 0.000 2.511 107 A HA 0.539 4.855 4.320 -0.005 0.000 0.340 107 A C -0.578 176.984 177.584 -0.037 0.000 1.396 107 A CA -0.545 51.459 52.037 -0.056 0.000 0.887 107 A CB 0.048 19.014 19.000 -0.056 0.000 1.145 107 A HN 0.372 nan 8.150 nan 0.000 0.497 108 E N 1.915 122.097 120.200 -0.029 0.000 2.372 108 E HA 0.442 4.789 4.350 -0.005 0.000 0.279 108 E C -1.541 175.060 176.600 0.003 0.000 0.946 108 E CA -1.045 55.331 56.400 -0.039 0.000 0.769 108 E CB 1.139 30.788 29.700 -0.084 0.000 1.230 108 E HN 0.363 nan 8.360 nan 0.000 0.442 109 N N 1.780 120.498 118.700 0.030 0.000 2.477 109 N HA 0.210 4.946 4.740 -0.005 0.000 0.284 109 N C -0.673 174.940 175.510 0.173 0.000 1.182 109 N CA -0.393 52.713 53.050 0.094 0.000 0.949 109 N CB 0.748 39.299 38.487 0.106 0.000 1.204 109 N HN 0.591 nan 8.380 nan 0.000 0.526 110 D N -0.009 120.519 120.400 0.213 0.000 2.274 110 D HA -0.057 4.580 4.640 -0.005 0.000 0.256 110 D C 1.356 177.928 176.300 0.453 0.000 1.274 110 D CA -0.447 53.735 54.000 0.303 0.000 0.998 110 D CB 0.217 41.150 40.800 0.220 0.000 1.139 110 D HN 0.257 nan 8.370 nan 0.000 0.540 111 L N -1.378 120.026 121.223 0.302 0.000 2.179 111 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 111 L C 2.055 178.951 176.870 0.043 0.000 1.096 111 L CA 1.257 56.011 54.840 -0.143 0.000 0.779 111 L CB -0.750 41.113 42.059 -0.326 0.000 0.922 111 L HN 0.528 nan 8.230 nan 0.000 0.443 112 Y N -0.292 120.032 120.300 0.041 0.000 2.114 112 Y HA -0.219 4.328 4.550 -0.004 0.000 0.284 112 Y C 2.421 178.375 175.900 0.090 0.000 1.119 112 Y CA 2.279 60.417 58.100 0.063 0.000 1.108 112 Y CB -0.517 37.982 38.460 0.066 0.000 0.995 112 Y HN 0.098 nan 8.280 nan 0.000 0.491 113 T N -0.143 114.669 114.554 0.430 0.000 2.699 113 T HA -0.228 4.119 4.350 -0.005 0.000 0.268 113 T C 1.654 176.445 174.700 0.151 0.000 1.036 113 T CA 2.180 64.450 62.100 0.282 0.000 1.147 113 T CB -0.614 68.392 68.868 0.229 0.000 0.862 113 T HN 0.472 nan 8.240 nan 0.000 0.446 114 T N 1.628 116.272 114.554 0.150 0.000 2.737 114 T HA -0.069 4.277 4.350 -0.005 0.000 0.265 114 T C 2.467 177.214 174.700 0.078 0.000 1.038 114 T CA 1.389 63.535 62.100 0.077 0.000 1.144 114 T CB -0.404 68.519 68.868 0.092 0.000 0.866 114 T HN 0.335 nan 8.240 nan 0.000 0.434 115 S N 1.268 117.041 115.700 0.123 0.000 2.351 115 S HA -0.027 4.440 4.470 -0.005 0.000 0.220 115 S C 2.025 176.730 174.600 0.175 0.000 1.035 115 S CA 0.992 59.332 58.200 0.234 0.000 1.031 115 S CB -0.526 62.731 63.200 0.095 0.000 0.928 115 S HN 0.396 nan 8.310 nan 0.000 0.433 116 I N 1.273 121.832 120.570 -0.019 0.000 2.361 116 I HA -0.192 3.975 4.170 -0.005 0.000 0.251 116 I C 2.676 178.828 176.117 0.058 0.000 1.133 116 I CA 1.133 62.405 61.300 -0.047 0.000 1.413 116 I CB -0.102 37.771 38.000 -0.213 0.000 1.073 116 I HN 0.209 nan 8.210 nan 0.000 0.424 117 R N 0.124 120.681 120.500 0.094 0.000 2.090 117 R HA -0.227 4.110 4.340 -0.005 0.000 0.228 117 R C 2.356 178.748 176.300 0.152 0.000 1.110 117 R CA 1.643 57.805 56.100 0.103 0.000 0.973 117 R CB -0.427 29.931 30.300 0.097 0.000 0.869 117 R HN 0.379 nan 8.270 nan 0.000 0.440 118 F N 1.350 121.347 119.950 0.077 0.000 2.163 118 F HA -0.061 4.462 4.527 -0.006 0.000 0.297 118 F C 2.525 178.408 175.800 0.137 0.000 1.094 118 F CA 1.489 59.570 58.000 0.134 0.000 1.290 118 F CB -0.188 38.950 39.000 0.230 0.000 1.017 118 F HN -0.094 nan 8.300 nan 0.000 0.483 119 R N 0.774 121.424 120.500 0.250 0.000 2.082 119 R HA -0.165 4.171 4.340 -0.005 0.000 0.228 119 R C 2.299 178.600 176.300 0.003 0.000 1.140 119 R CA 2.356 58.516 56.100 0.099 0.000 0.920 119 R CB -0.859 29.515 30.300 0.123 0.000 0.828 119 R HN 0.426 nan 8.270 nan 0.000 0.430 120 L N 0.937 122.180 121.223 0.035 0.000 2.043 120 L HA -0.248 4.089 4.340 -0.005 0.000 0.212 120 L C 2.602 179.513 176.870 0.068 0.000 1.075 120 L CA 1.370 56.237 54.840 0.046 0.000 0.752 120 L CB -0.506 41.558 42.059 0.008 0.000 0.891 120 L HN 0.369 nan 8.230 nan 0.000 0.432 121 L N -0.995 120.245 121.223 0.029 0.000 2.046 121 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 121 L C 2.923 179.834 176.870 0.070 0.000 1.077 121 L CA 1.002 55.898 54.840 0.093 0.000 0.747 121 L CB -0.602 41.481 42.059 0.040 0.000 0.896 121 L HN 0.283 nan 8.230 nan 0.000 0.432 122 R N 0.257 120.678 120.500 -0.131 0.000 2.092 122 R HA -0.182 4.155 4.340 -0.005 0.000 0.231 122 R C 2.030 178.264 176.300 -0.111 0.000 1.119 122 R CA 1.233 57.215 56.100 -0.196 0.000 0.970 122 R CB -0.454 29.576 30.300 -0.450 0.000 0.864 122 R HN 0.502 nan 8.270 nan 0.000 0.440 123 E N 0.305 120.459 120.200 -0.077 0.000 2.118 123 E HA -0.199 4.147 4.350 -0.005 0.000 0.195 123 E C 1.080 177.550 176.600 -0.216 0.000 0.992 123 E CA 1.169 57.481 56.400 -0.148 0.000 0.804 123 E CB 0.007 29.673 29.700 -0.056 0.000 0.741 123 E HN 0.493 nan 8.360 nan 0.000 0.458 124 H N -1.710 117.291 119.070 -0.115 0.000 2.539 124 H HA 0.156 4.708 4.556 -0.005 0.000 0.269 124 H C 0.919 176.079 175.328 -0.279 0.000 0.980 124 H CA 0.582 56.560 56.048 -0.116 0.000 1.152 124 H CB 1.210 30.982 29.762 0.017 0.000 1.407 124 H HN 0.459 nan 8.280 nan 0.000 0.564 125 G N 0.585 109.285 108.800 -0.168 0.000 2.179 125 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.220 125 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.220 125 G C -0.358 174.310 174.900 -0.388 0.000 0.990 125 G CA -0.472 44.479 45.100 -0.249 0.000 0.646 125 G HN 0.326 nan 8.290 nan 0.000 0.517 126 Y N 0.791 120.953 120.300 -0.230 0.000 2.377 126 Y HA 0.420 4.967 4.550 -0.005 0.000 0.330 126 Y C 1.003 176.758 175.900 -0.242 0.000 1.108 126 Y CA -0.276 57.548 58.100 -0.458 0.000 1.308 126 Y CB 0.608 38.544 38.460 -0.873 0.000 1.216 126 Y HN 0.122 nan 8.280 nan 0.000 0.518 127 N N 2.202 120.914 118.700 0.020 0.000 2.895 127 N HA 0.178 4.914 4.740 -0.005 0.000 0.277 127 N C -1.349 174.325 175.510 0.273 0.000 1.185 127 N CA -0.167 52.967 53.050 0.139 0.000 1.106 127 N CB 0.200 38.774 38.487 0.146 0.000 1.422 127 N HN 0.262 nan 8.380 nan 0.000 0.521 128 V N 0.949 121.010 119.914 0.245 0.000 2.461 128 V HA 0.129 4.245 4.120 -0.005 0.000 0.275 128 V C 0.746 177.053 176.094 0.355 0.000 1.047 128 V CA -0.511 61.979 62.300 0.316 0.000 0.955 128 V CB 1.297 33.286 31.823 0.278 0.000 0.988 128 V HN 0.414 nan 8.190 nan 0.000 0.471 129 S N 3.270 119.151 115.700 0.301 0.000 2.564 129 S HA 0.014 4.481 4.470 -0.005 0.000 0.278 129 S C 1.433 176.249 174.600 0.360 0.000 1.333 129 S CA -0.211 58.158 58.200 0.282 0.000 1.048 129 S CB 0.385 63.691 63.200 0.177 0.000 0.900 129 S HN 1.110 nan 8.310 nan 0.000 0.505 130 C N 2.998 122.510 119.300 0.353 0.000 2.443 130 C HA 0.016 4.473 4.460 -0.005 0.000 0.290 130 C C 1.739 176.876 174.990 0.244 0.000 1.476 130 C CA 0.563 59.763 59.018 0.303 0.000 1.772 130 C CB -1.846 26.025 27.740 0.218 0.000 1.714 130 C HN 0.947 nan 8.230 nan 0.000 0.562 131 D N 2.482 122.981 120.400 0.164 0.000 2.310 131 D HA -0.158 4.479 4.640 -0.005 0.000 0.212 131 D C 1.901 178.229 176.300 0.047 0.000 0.965 131 D CA 1.523 55.587 54.000 0.106 0.000 0.879 131 D CB -1.031 39.813 40.800 0.073 0.000 0.921 131 D HN 0.584 nan 8.370 nan 0.000 0.510 132 V N -2.322 117.572 119.914 -0.033 0.000 2.720 132 V HA -0.118 3.999 4.120 -0.005 0.000 0.256 132 V C 1.670 177.607 176.094 -0.261 0.000 1.082 132 V CA 1.034 63.215 62.300 -0.199 0.000 1.101 132 V CB -1.312 30.321 31.823 -0.316 0.000 0.693 132 V HN 0.048 nan 8.190 nan 0.000 0.479 133 F N 1.098 121.120 119.950 0.120 0.000 2.765 133 F HA 0.296 4.820 4.527 -0.006 0.000 0.302 133 F C 1.947 177.889 175.800 0.236 0.000 1.111 133 F CA 0.360 58.532 58.000 0.287 0.000 1.359 133 F CB -1.032 38.045 39.000 0.128 0.000 1.097 133 F HN 0.172 nan 8.300 nan 0.000 0.577 134 N N 1.625 120.446 118.700 0.201 0.000 2.025 134 N HA -0.233 4.504 4.740 -0.005 0.000 0.194 134 N C 1.770 177.307 175.510 0.045 0.000 1.044 134 N CA 1.667 54.781 53.050 0.107 0.000 0.851 134 N CB -0.259 38.254 38.487 0.043 0.000 1.036 134 N HN 0.268 nan 8.380 nan 0.000 0.422 135 K N 0.321 120.669 120.400 -0.088 0.000 2.334 135 K HA -0.213 4.104 4.320 -0.005 0.000 0.204 135 K C 0.581 177.019 176.600 -0.269 0.000 1.043 135 K CA 1.518 57.659 56.287 -0.245 0.000 0.933 135 K CB -0.591 31.644 32.500 -0.441 0.000 0.734 135 K HN 0.274 nan 8.250 nan 0.000 0.479 136 F N 1.240 121.252 119.950 0.104 0.000 2.693 136 F HA 0.254 4.778 4.527 -0.005 0.000 0.303 136 F C 0.475 176.374 175.800 0.165 0.000 1.097 136 F CA -0.196 57.890 58.000 0.143 0.000 1.330 136 F CB 0.280 39.398 39.000 0.198 0.000 1.067 136 F HN -0.163 nan 8.300 nan 0.000 0.565 137 K N 0.698 121.220 120.400 0.204 0.000 2.156 137 K HA 0.262 4.579 4.320 -0.005 0.000 0.250 137 K C -0.561 176.067 176.600 0.048 0.000 0.955 137 K CA -0.977 55.362 56.287 0.087 0.000 0.855 137 K CB 1.106 33.584 32.500 -0.037 0.000 1.101 137 K HN -0.064 nan 8.250 nan 0.000 0.434 138 D N -0.081 120.337 120.400 0.030 0.000 2.348 138 D HA -0.050 4.587 4.640 -0.005 0.000 0.249 138 D C 0.817 177.116 176.300 -0.002 0.000 1.110 138 D CA -0.405 53.608 54.000 0.022 0.000 0.967 138 D CB 0.771 41.592 40.800 0.035 0.000 1.139 138 D HN 0.644 nan 8.370 nan 0.000 0.466 139 E N -0.280 119.921 120.200 0.001 0.000 2.171 139 E HA -0.351 3.996 4.350 -0.005 0.000 0.197 139 E C 1.375 177.968 176.600 -0.012 0.000 0.997 139 E CA 1.217 57.614 56.400 -0.006 0.000 0.810 139 E CB 0.066 29.765 29.700 -0.002 0.000 0.738 139 E HN 0.440 nan 8.360 nan 0.000 0.467 140 Q N -0.740 119.056 119.800 -0.008 0.000 2.234 140 Q HA -0.066 4.271 4.340 -0.005 0.000 0.206 140 Q C 1.531 177.512 176.000 -0.033 0.000 0.980 140 Q CA 1.608 57.404 55.803 -0.011 0.000 0.869 140 Q CB -0.154 28.585 28.738 0.002 0.000 0.912 140 Q HN 0.558 nan 8.270 nan 0.000 0.436 141 G N -0.982 107.787 108.800 -0.053 0.000 2.176 141 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.232 141 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.232 141 G C -0.077 174.718 174.900 -0.174 0.000 0.986 141 G CA 0.031 45.070 45.100 -0.102 0.000 0.643 141 G HN 0.261 nan 8.290 nan 0.000 0.522 142 N N -0.005 118.624 118.700 -0.118 0.000 2.463 142 N HA 0.548 5.285 4.740 -0.005 0.000 0.270 142 N C -0.092 175.324 175.510 -0.157 0.000 1.205 142 N CA -0.383 52.587 53.050 -0.132 0.000 0.974 142 N CB 0.249 38.748 38.487 0.020 0.000 1.197 142 N HN -0.021 nan 8.380 nan 0.000 0.504 143 F N 1.326 121.199 119.950 -0.128 0.000 2.543 143 F HA 0.075 4.599 4.527 -0.004 0.000 0.375 143 F C 1.496 177.287 175.800 -0.016 0.000 1.075 143 F CA 0.002 57.864 58.000 -0.230 0.000 1.225 143 F CB 0.133 38.590 39.000 -0.905 0.000 1.099 143 F HN 0.078 nan 8.300 nan 0.000 0.561 144 K N 1.946 122.493 120.400 0.244 0.000 2.508 144 K HA -0.044 4.272 4.320 -0.005 0.000 0.273 144 K C 1.224 177.937 176.600 0.189 0.000 0.964 144 K CA 0.257 56.655 56.287 0.184 0.000 0.948 144 K CB 0.276 32.883 32.500 0.177 0.000 0.917 144 K HN 0.635 nan 8.250 nan 0.000 0.512 145 S N 0.690 116.474 115.700 0.140 0.000 2.387 145 S HA -0.142 4.325 4.470 -0.005 0.000 0.226 145 S C 2.050 176.709 174.600 0.098 0.000 1.026 145 S CA 1.404 59.674 58.200 0.117 0.000 0.972 145 S CB -0.177 63.074 63.200 0.084 0.000 0.814 145 S HN 0.751 nan 8.310 nan 0.000 0.477 146 S N 2.083 117.843 115.700 0.100 0.000 2.374 146 S HA -0.123 4.344 4.470 -0.005 0.000 0.227 146 S C 1.872 176.528 174.600 0.093 0.000 1.037 146 S CA 1.315 59.568 58.200 0.089 0.000 1.024 146 S CB -1.022 62.237 63.200 0.099 0.000 0.861 146 S HN 0.294 nan 8.310 nan 0.000 0.456 147 V N 3.228 123.217 119.914 0.125 0.000 2.392 147 V HA -0.194 3.923 4.120 -0.005 0.000 0.249 147 V C 3.077 179.223 176.094 0.087 0.000 1.059 147 V CA 2.125 64.492 62.300 0.111 0.000 1.051 147 V CB -1.745 30.145 31.823 0.112 0.000 0.658 147 V HN 0.901 nan 8.190 nan 0.000 0.455 148 T N -2.527 112.067 114.554 0.068 0.000 3.051 148 T HA -0.091 4.256 4.350 -0.005 0.000 0.269 148 T C 1.547 176.215 174.700 -0.054 0.000 1.127 148 T CA 1.369 63.427 62.100 -0.069 0.000 1.107 148 T CB -0.248 68.457 68.868 -0.273 0.000 0.898 148 T HN 0.515 nan 8.240 nan 0.000 0.517 149 S N 0.689 116.387 115.700 -0.003 0.000 2.517 149 S HA 0.150 4.617 4.470 -0.005 0.000 0.214 149 S C 0.476 175.087 174.600 0.018 0.000 0.991 149 S CA -0.297 57.904 58.200 0.002 0.000 0.906 149 S CB 0.013 63.221 63.200 0.014 0.000 0.789 149 S HN 0.462 nan 8.310 nan 0.000 0.513 150 D N 2.111 122.529 120.400 0.031 0.000 2.522 150 D HA 0.306 4.943 4.640 -0.005 0.000 0.218 150 D C 1.013 177.341 176.300 0.047 0.000 1.149 150 D CA -0.207 53.820 54.000 0.045 0.000 0.981 150 D CB 0.442 41.278 40.800 0.060 0.000 1.041 150 D HN -0.108 nan 8.370 nan 0.000 0.518 151 V N 4.111 124.049 119.914 0.040 0.000 2.295 151 V HA -0.229 3.887 4.120 -0.005 0.000 0.246 151 V C 2.551 178.690 176.094 0.075 0.000 1.049 151 V CA 1.524 63.847 62.300 0.039 0.000 1.024 151 V CB -0.330 31.509 31.823 0.026 0.000 0.648 151 V HN 0.529 nan 8.190 nan 0.000 0.447 152 R N 0.038 120.600 120.500 0.104 0.000 2.105 152 R HA -0.154 4.183 4.340 -0.005 0.000 0.239 152 R C 2.388 178.844 176.300 0.261 0.000 1.135 152 R CA 1.572 57.788 56.100 0.194 0.000 0.967 152 R CB -0.800 29.604 30.300 0.173 0.000 0.861 152 R HN 0.613 nan 8.270 nan 0.000 0.442 153 G N 0.498 109.411 108.800 0.188 0.000 2.448 153 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.218 153 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.218 153 G C 1.420 176.348 174.900 0.045 0.000 1.135 153 G CA 0.156 45.337 45.100 0.135 0.000 0.784 153 G HN 0.127 nan 8.290 nan 0.000 0.543 154 L N -0.557 120.697 121.223 0.052 0.000 2.095 154 L HA 0.085 4.421 4.340 -0.005 0.000 0.204 154 L C 2.634 179.554 176.870 0.083 0.000 1.080 154 L CA 0.094 54.960 54.840 0.044 0.000 0.759 154 L CB -0.394 41.692 42.059 0.046 0.000 0.914 154 L HN 0.152 nan 8.230 nan 0.000 0.439 155 L N 0.143 121.417 121.223 0.085 0.000 1.997 155 L HA -0.265 4.072 4.340 -0.005 0.000 0.216 155 L C 2.658 179.611 176.870 0.138 0.000 1.074 155 L CA 1.913 56.824 54.840 0.119 0.000 0.763 155 L CB -0.648 41.475 42.059 0.107 0.000 0.890 155 L HN 0.234 nan 8.230 nan 0.000 0.434 156 E N -0.923 119.308 120.200 0.052 0.000 2.072 156 E HA -0.203 4.143 4.350 -0.005 0.000 0.191 156 E C 2.189 178.801 176.600 0.020 0.000 0.985 156 E CA 1.131 57.511 56.400 -0.033 0.000 0.801 156 E CB -0.610 28.933 29.700 -0.261 0.000 0.750 156 E HN 0.395 nan 8.360 nan 0.000 0.452 157 L N 0.605 121.833 121.223 0.009 0.000 2.079 157 L HA -0.201 4.136 4.340 -0.005 0.000 0.210 157 L C 2.354 179.229 176.870 0.009 0.000 1.081 157 L CA 1.607 56.420 54.840 -0.046 0.000 0.752 157 L CB -0.791 41.181 42.059 -0.144 0.000 0.896 157 L HN 0.142 nan 8.230 nan 0.000 0.433 158 Y N -0.408 119.883 120.300 -0.014 0.000 2.089 158 Y HA -0.284 4.263 4.550 -0.005 0.000 0.282 158 Y C 2.552 178.545 175.900 0.155 0.000 1.139 158 Y CA 1.990 60.123 58.100 0.055 0.000 1.123 158 Y CB -0.217 38.284 38.460 0.067 0.000 0.980 158 Y HN 0.243 nan 8.280 nan 0.000 0.493 159 Q N 0.454 120.311 119.800 0.095 0.000 2.112 159 Q HA -0.211 4.126 4.340 -0.005 0.000 0.206 159 Q C 2.465 178.495 176.000 0.049 0.000 0.987 159 Q CA 1.629 57.423 55.803 -0.015 0.000 0.858 159 Q CB -0.858 27.898 28.738 0.030 0.000 0.905 159 Q HN 0.668 nan 8.270 nan 0.000 0.420 160 A N 1.004 123.869 122.820 0.075 0.000 2.119 160 A HA -0.075 4.242 4.320 -0.005 0.000 0.217 160 A C 2.130 179.805 177.584 0.152 0.000 1.153 160 A CA 1.364 53.507 52.037 0.177 0.000 0.692 160 A CB -0.272 18.896 19.000 0.280 0.000 0.799 160 A HN 0.413 nan 8.150 nan 0.000 0.458 161 S N -2.141 113.549 115.700 -0.017 0.000 2.593 161 S HA 0.053 4.519 4.470 -0.005 0.000 0.217 161 S C 1.103 175.601 174.600 -0.170 0.000 0.966 161 S CA 0.097 58.218 58.200 -0.133 0.000 0.914 161 S CB -0.682 62.366 63.200 -0.253 0.000 0.776 161 S HN 0.513 nan 8.310 nan 0.000 0.523 162 Y N 0.778 120.977 120.300 -0.169 0.000 2.490 162 Y HA 0.441 4.988 4.550 -0.005 0.000 0.281 162 Y C 1.235 177.083 175.900 -0.087 0.000 1.174 162 Y CA 0.018 58.000 58.100 -0.197 0.000 1.295 162 Y CB 0.004 38.281 38.460 -0.305 0.000 1.062 162 Y HN 0.285 nan 8.280 nan 0.000 0.522 163 L N 0.110 121.411 121.223 0.129 0.000 2.667 163 L HA 0.151 4.488 4.340 -0.005 0.000 0.232 163 L C 1.055 178.017 176.870 0.153 0.000 1.138 163 L CA -0.063 54.849 54.840 0.120 0.000 0.921 163 L CB -0.024 42.080 42.059 0.074 0.000 1.180 163 L HN 0.014 nan 8.230 nan 0.000 0.487 164 R N 0.718 121.296 120.500 0.130 0.000 2.543 164 R HA 0.360 4.696 4.340 -0.005 0.000 0.277 164 R C 0.019 176.354 176.300 0.059 0.000 1.074 164 R CA -0.139 56.035 56.100 0.123 0.000 1.076 164 R CB 0.825 31.141 30.300 0.026 0.000 0.993 164 R HN -0.012 nan 8.270 nan 0.000 0.459 165 V N 0.471 120.425 119.914 0.065 0.000 4.263 165 V HA 0.408 4.525 4.120 -0.005 0.000 0.280 165 V C -0.088 175.971 176.094 -0.059 0.000 1.327 165 V CA -0.921 61.370 62.300 -0.015 0.000 0.863 165 V CB 0.168 32.027 31.823 0.060 0.000 1.289 165 V HN 0.870 nan 8.190 nan 0.000 0.450 166 H N -0.046 119.073 119.070 0.081 0.000 2.580 166 H HA 0.584 5.137 4.556 -0.005 0.000 0.322 166 H C 0.928 176.294 175.328 0.063 0.000 1.082 166 H CA 1.000 57.085 56.048 0.063 0.000 1.383 166 H CB 1.015 30.809 29.762 0.053 0.000 1.450 166 H HN 1.331 nan 8.280 nan 0.000 0.505 167 G N 2.953 111.866 108.800 0.188 0.000 2.164 167 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.212 167 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.212 167 G C -0.012 174.947 174.900 0.099 0.000 1.031 167 G CA -0.396 44.779 45.100 0.125 0.000 0.730 167 G HN 0.694 nan 8.290 nan 0.000 0.501 168 E N 0.444 120.696 120.200 0.087 0.000 3.786 168 E HA 0.246 4.593 4.350 -0.005 0.000 0.215 168 E C 0.694 177.314 176.600 0.033 0.000 1.188 168 E CA 0.161 56.605 56.400 0.073 0.000 1.248 168 E CB 0.168 29.923 29.700 0.093 0.000 1.260 168 E HN 0.599 nan 8.360 nan 0.000 0.426 169 D N 0.791 121.207 120.400 0.028 0.000 2.178 169 D HA -0.211 4.426 4.640 -0.005 0.000 0.201 169 D C 1.772 178.062 176.300 -0.017 0.000 0.980 169 D CA 0.494 54.498 54.000 0.005 0.000 0.842 169 D CB 0.062 40.864 40.800 0.003 0.000 0.948 169 D HN 0.323 nan 8.370 nan 0.000 0.472 170 I N 0.191 120.751 120.570 -0.018 0.000 2.208 170 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 170 I C 1.888 177.978 176.117 -0.045 0.000 1.097 170 I CA 1.297 62.579 61.300 -0.031 0.000 1.363 170 I CB 0.085 38.091 38.000 0.010 0.000 1.051 170 I HN 0.068 nan 8.210 nan 0.000 0.413 171 L N -0.060 121.098 121.223 -0.108 0.000 2.313 171 L HA -0.145 4.192 4.340 -0.005 0.000 0.214 171 L C 2.011 178.821 176.870 -0.099 0.000 1.119 171 L CA 0.670 55.404 54.840 -0.176 0.000 0.809 171 L CB -0.676 41.259 42.059 -0.206 0.000 0.933 171 L HN 0.263 nan 8.230 nan 0.000 0.449 172 D N 0.363 120.732 120.400 -0.052 0.000 2.144 172 D HA -0.169 4.468 4.640 -0.005 0.000 0.200 172 D C 1.922 178.221 176.300 -0.003 0.000 0.978 172 D CA 1.253 55.231 54.000 -0.036 0.000 0.833 172 D CB 0.172 40.964 40.800 -0.014 0.000 0.961 172 D HN 0.488 nan 8.370 nan 0.000 0.470 173 E N 1.029 121.244 120.200 0.025 0.000 2.072 173 E HA -0.060 4.286 4.350 -0.005 0.000 0.190 173 E C 2.235 178.976 176.600 0.235 0.000 0.982 173 E CA 0.659 57.118 56.400 0.099 0.000 0.803 173 E CB -0.052 29.659 29.700 0.019 0.000 0.755 173 E HN 0.117 nan 8.360 nan 0.000 0.453 174 A N 1.749 124.694 122.820 0.209 0.000 1.927 174 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 174 A C 2.274 179.921 177.584 0.105 0.000 1.185 174 A CA 1.562 53.681 52.037 0.135 0.000 0.639 174 A CB -0.625 18.310 19.000 -0.108 0.000 0.820 174 A HN 0.291 nan 8.150 nan 0.000 0.451 175 I N 0.134 120.713 120.570 0.015 0.000 2.226 175 I HA -0.175 3.992 4.170 -0.005 0.000 0.245 175 I C 2.366 178.541 176.117 0.097 0.000 1.100 175 I CA 2.353 63.640 61.300 -0.021 0.000 1.374 175 I CB -0.419 37.459 38.000 -0.203 0.000 1.057 175 I HN 0.248 nan 8.210 nan 0.000 0.413 176 S N 0.440 116.203 115.700 0.105 0.000 2.357 176 S HA -0.132 4.335 4.470 -0.005 0.000 0.221 176 S C 1.904 176.592 174.600 0.147 0.000 1.031 176 S CA 1.331 59.597 58.200 0.110 0.000 0.982 176 S CB -0.958 62.292 63.200 0.084 0.000 0.853 176 S HN 0.559 nan 8.310 nan 0.000 0.458 177 F N 3.305 123.306 119.950 0.086 0.000 2.043 177 F HA -0.274 4.250 4.527 -0.006 0.000 0.297 177 F C 2.814 178.651 175.800 0.062 0.000 1.121 177 F CA 2.178 60.243 58.000 0.108 0.000 1.199 177 F CB -1.049 38.114 39.000 0.273 0.000 0.968 177 F HN 0.332 nan 8.300 nan 0.000 0.478 178 T N -3.211 111.503 114.554 0.267 0.000 2.821 178 T HA -0.159 4.188 4.350 -0.005 0.000 0.267 178 T C 1.886 176.619 174.700 0.055 0.000 1.046 178 T CA 1.744 63.942 62.100 0.164 0.000 1.139 178 T CB -1.219 67.788 68.868 0.231 0.000 0.871 178 T HN 0.316 nan 8.240 nan 0.000 0.454 179 T N 1.183 115.807 114.554 0.116 0.000 2.684 179 T HA -0.179 4.167 4.350 -0.005 0.000 0.267 179 T C 1.723 176.389 174.700 -0.057 0.000 1.036 179 T CA 1.594 63.719 62.100 0.041 0.000 1.148 179 T CB -0.643 68.303 68.868 0.129 0.000 0.863 179 T HN 0.642 nan 8.240 nan 0.000 0.436 180 H N 0.785 119.742 119.070 -0.188 0.000 2.276 180 H HA -0.090 4.464 4.556 -0.004 0.000 0.301 180 H C 2.102 177.252 175.328 -0.297 0.000 1.073 180 H CA 1.907 57.785 56.048 -0.285 0.000 1.311 180 H CB -0.369 29.137 29.762 -0.426 0.000 1.379 180 H HN 0.553 nan 8.280 nan 0.000 0.494 181 H N -0.008 118.864 119.070 -0.329 0.000 2.521 181 H HA -0.020 4.532 4.556 -0.006 0.000 0.286 181 H C 2.514 177.681 175.328 -0.267 0.000 1.034 181 H CA 0.634 56.458 56.048 -0.373 0.000 1.278 181 H CB 0.310 29.850 29.762 -0.369 0.000 1.386 181 H HN 0.276 nan 8.280 nan 0.000 0.567 182 L N -0.366 120.775 121.223 -0.137 0.000 2.162 182 L HA -0.094 4.243 4.340 -0.005 0.000 0.205 182 L C 2.178 178.962 176.870 -0.144 0.000 1.086 182 L CA 0.766 55.526 54.840 -0.133 0.000 0.778 182 L CB -0.091 41.854 42.059 -0.190 0.000 0.928 182 L HN 0.245 nan 8.230 nan 0.000 0.446 183 S N 0.329 115.925 115.700 -0.174 0.000 2.423 183 S HA -0.083 4.384 4.470 -0.005 0.000 0.231 183 S C 1.902 176.420 174.600 -0.138 0.000 1.014 183 S CA 0.935 59.050 58.200 -0.141 0.000 0.965 183 S CB -0.272 62.848 63.200 -0.133 0.000 0.785 183 S HN 0.324 nan 8.310 nan 0.000 0.495 184 L N 0.605 121.712 121.223 -0.193 0.000 2.291 184 L HA 0.080 4.417 4.340 -0.005 0.000 0.214 184 L C 2.390 179.208 176.870 -0.087 0.000 1.120 184 L CA 0.991 55.738 54.840 -0.156 0.000 0.799 184 L CB -0.484 41.449 42.059 -0.210 0.000 0.925 184 L HN 0.386 nan 8.230 nan 0.000 0.446 185 A N -0.986 121.787 122.820 -0.078 0.000 2.348 185 A HA 0.148 4.465 4.320 -0.005 0.000 0.224 185 A C 2.045 179.608 177.584 -0.034 0.000 1.227 185 A CA -0.022 51.987 52.037 -0.047 0.000 0.885 185 A CB -0.034 18.942 19.000 -0.040 0.000 0.933 185 A HN 0.110 nan 8.150 nan 0.000 0.506 186 V N 0.299 120.188 119.914 -0.041 0.000 2.392 186 V HA -0.298 3.819 4.120 -0.005 0.000 0.249 186 V C 3.001 179.091 176.094 -0.007 0.000 1.059 186 V CA 2.003 64.290 62.300 -0.022 0.000 1.051 186 V CB -1.318 30.490 31.823 -0.024 0.000 0.658 186 V HN 0.567 nan 8.190 nan 0.000 0.455 187 A N 0.977 123.791 122.820 -0.011 0.000 1.940 187 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 187 A C 2.235 179.821 177.584 0.003 0.000 1.176 187 A CA 2.239 54.275 52.037 -0.002 0.000 0.631 187 A CB -0.608 18.388 19.000 -0.007 0.000 0.814 187 A HN 0.711 nan 8.150 nan 0.000 0.446 188 S N -1.143 114.557 115.700 -0.000 0.000 2.614 188 S HA 0.537 5.004 4.470 -0.005 0.000 0.230 188 S C 0.114 174.719 174.600 0.009 0.000 0.952 188 S CA -0.484 57.718 58.200 0.004 0.000 0.949 188 S CB -0.424 62.776 63.200 -0.001 0.000 0.786 188 S HN 0.320 nan 8.310 nan 0.000 0.478 189 L N 1.483 122.714 121.223 0.014 0.000 2.325 189 L HA 0.588 4.924 4.340 -0.005 0.000 0.278 189 L C -0.756 176.134 176.870 0.033 0.000 1.023 189 L CA -0.834 54.017 54.840 0.019 0.000 0.811 189 L CB 1.166 43.234 42.059 0.015 0.000 1.249 189 L HN -0.013 nan 8.230 nan 0.000 0.431 190 D N -0.301 120.119 120.400 0.034 0.000 2.198 190 D HA 0.225 4.862 4.640 -0.005 0.000 0.245 190 D C -0.203 176.139 176.300 0.070 0.000 1.079 190 D CA -0.266 53.767 54.000 0.055 0.000 0.854 190 D CB 0.831 41.656 40.800 0.041 0.000 1.148 190 D HN 0.335 nan 8.370 nan 0.000 0.456 191 H N 2.397 121.470 119.070 0.005 0.000 3.119 191 H HA -0.003 4.548 4.556 -0.009 0.000 0.334 191 H C -1.409 173.919 175.328 0.000 0.000 1.042 191 H CA -0.452 55.598 56.048 0.003 0.000 1.354 191 H CB 0.811 30.569 29.762 -0.006 0.000 1.285 191 H HN 0.312 nan 8.280 nan 0.000 0.601 192 P HA -0.028 nan 4.420 nan 0.000 0.245 192 P C 1.475 178.532 177.300 -0.405 0.000 1.203 192 P CA 0.009 62.529 63.100 -0.967 0.000 0.792 192 P CB 0.277 31.600 31.700 -0.628 0.000 0.997 193 L N 1.158 122.283 121.223 -0.163 0.000 2.137 193 L HA -0.229 4.108 4.340 -0.005 0.000 0.213 193 L C 2.198 179.050 176.870 -0.030 0.000 1.085 193 L CA 2.420 57.230 54.840 -0.051 0.000 0.760 193 L CB -1.443 40.613 42.059 -0.005 0.000 0.893 193 L HN 0.058 nan 8.230 nan 0.000 0.434 194 S N -1.027 114.655 115.700 -0.030 0.000 2.343 194 S HA -0.263 4.204 4.470 -0.005 0.000 0.219 194 S C 1.937 176.562 174.600 0.043 0.000 1.033 194 S CA 1.021 59.236 58.200 0.025 0.000 1.014 194 S CB -0.879 62.363 63.200 0.070 0.000 0.915 194 S HN 0.547 nan 8.310 nan 0.000 0.435 195 E N 1.824 122.049 120.200 0.043 0.000 2.086 195 E HA -0.251 4.096 4.350 -0.005 0.000 0.200 195 E C 2.054 178.736 176.600 0.137 0.000 1.012 195 E CA 2.123 58.586 56.400 0.106 0.000 0.812 195 E CB -0.717 29.037 29.700 0.089 0.000 0.743 195 E HN 0.781 nan 8.360 nan 0.000 0.453 196 E N -0.850 119.402 120.200 0.087 0.000 2.118 196 E HA -0.175 4.172 4.350 -0.005 0.000 0.195 196 E C 1.994 178.673 176.600 0.132 0.000 0.992 196 E CA 1.484 57.977 56.400 0.155 0.000 0.804 196 E CB 0.053 29.835 29.700 0.136 0.000 0.741 196 E HN 0.228 nan 8.360 nan 0.000 0.458 197 V N 0.725 120.679 119.914 0.067 0.000 2.270 197 V HA -0.267 3.850 4.120 -0.005 0.000 0.245 197 V C 2.574 178.667 176.094 -0.002 0.000 1.043 197 V CA 1.854 64.158 62.300 0.007 0.000 1.014 197 V CB -0.741 31.067 31.823 -0.026 0.000 0.645 197 V HN 0.442 nan 8.190 nan 0.000 0.447 198 S N 0.042 115.764 115.700 0.038 0.000 2.370 198 S HA -0.374 4.093 4.470 -0.005 0.000 0.226 198 S C 2.008 176.633 174.600 0.042 0.000 1.033 198 S CA 2.315 60.532 58.200 0.029 0.000 1.011 198 S CB -0.803 62.433 63.200 0.060 0.000 0.852 198 S HN 0.765 nan 8.310 nan 0.000 0.457 199 H N 1.854 120.926 119.070 0.005 0.000 2.319 199 H HA 0.082 4.635 4.556 -0.005 0.000 0.299 199 H C 2.266 177.560 175.328 -0.057 0.000 1.092 199 H CA 1.952 57.975 56.048 -0.041 0.000 1.302 199 H CB -0.831 28.883 29.762 -0.080 0.000 1.373 199 H HN 0.530 nan 8.280 nan 0.000 0.497 200 A N 0.331 123.164 122.820 0.021 0.000 1.972 200 A HA -0.092 4.225 4.320 -0.005 0.000 0.219 200 A C 2.426 180.002 177.584 -0.013 0.000 1.169 200 A CA 1.428 53.480 52.037 0.025 0.000 0.635 200 A CB -0.726 18.331 19.000 0.095 0.000 0.810 200 A HN 0.493 nan 8.150 nan 0.000 0.446 201 L N -1.009 120.116 121.223 -0.164 0.000 2.291 201 L HA -0.134 4.203 4.340 -0.005 0.000 0.214 201 L C 2.316 179.176 176.870 -0.017 0.000 1.120 201 L CA 1.238 56.002 54.840 -0.127 0.000 0.799 201 L CB -0.320 41.643 42.059 -0.160 0.000 0.925 201 L HN 0.373 nan 8.230 nan 0.000 0.446 202 K N -0.555 119.788 120.400 -0.096 0.000 2.211 202 K HA 0.009 4.326 4.320 -0.005 0.000 0.201 202 K C 0.494 176.995 176.600 -0.164 0.000 1.052 202 K CA 0.389 56.604 56.287 -0.120 0.000 0.973 202 K CB 0.271 32.666 32.500 -0.174 0.000 0.766 202 K HN -0.003 nan 8.250 nan 0.000 0.466 203 Q N 0.989 120.632 119.800 -0.261 0.000 2.371 203 Q HA 0.086 4.423 4.340 -0.005 0.000 0.244 203 Q C -1.322 174.507 176.000 -0.285 0.000 0.882 203 Q CA -0.344 55.282 55.803 -0.295 0.000 0.866 203 Q CB 1.543 30.020 28.738 -0.434 0.000 1.399 203 Q HN 0.159 nan 8.270 nan 0.000 0.432 204 S N 3.056 118.513 115.700 -0.404 0.000 2.593 204 S HA 0.313 4.780 4.470 -0.005 0.000 0.269 204 S C 1.305 175.682 174.600 -0.371 0.000 1.334 204 S CA -0.522 57.311 58.200 -0.612 0.000 1.015 204 S CB 0.498 62.786 63.200 -1.520 0.000 0.912 204 S HN 0.730 nan 8.310 nan 0.000 0.541 205 I N 0.503 120.900 120.570 -0.288 0.000 2.394 205 I HA -0.141 4.026 4.170 -0.005 0.000 0.251 205 I C 2.783 178.787 176.117 -0.188 0.000 1.136 205 I CA 1.511 62.706 61.300 -0.176 0.000 1.425 205 I CB -0.402 37.518 38.000 -0.134 0.000 1.079 205 I HN 0.760 nan 8.210 nan 0.000 0.425 206 R N 1.746 122.079 120.500 -0.278 0.000 2.119 206 R HA -0.012 4.324 4.340 -0.005 0.000 0.222 206 R C 1.849 178.049 176.300 -0.166 0.000 1.088 206 R CA 1.029 57.014 56.100 -0.192 0.000 0.984 206 R CB 0.050 30.257 30.300 -0.155 0.000 0.884 206 R HN 0.236 nan 8.270 nan 0.000 0.447 207 R N -0.023 120.300 120.500 -0.295 0.000 2.393 207 R HA 0.274 4.611 4.340 -0.005 0.000 0.244 207 R C 0.245 176.527 176.300 -0.031 0.000 0.920 207 R CA 0.158 56.140 56.100 -0.197 0.000 1.076 207 R CB 1.322 31.309 30.300 -0.522 0.000 1.119 207 R HN 0.141 nan 8.270 nan 0.000 0.524 208 G N 0.775 109.537 108.800 -0.062 0.000 2.476 208 G HA2 0.361 4.318 3.960 -0.005 0.000 0.286 208 G HA3 0.361 4.318 3.960 -0.005 0.000 0.286 208 G C -0.346 174.576 174.900 0.036 0.000 1.177 208 G CA -0.691 44.407 45.100 -0.004 0.000 0.870 208 G HN 0.036 nan 8.290 nan 0.000 0.528 209 L N 2.275 123.531 121.223 0.054 0.000 2.361 209 L HA 0.142 4.479 4.340 -0.005 0.000 0.278 209 L C -1.116 175.764 176.870 0.016 0.000 1.113 209 L CA -1.489 53.372 54.840 0.034 0.000 0.849 209 L CB 2.059 44.125 42.059 0.011 0.000 1.155 209 L HN 0.417 nan 8.230 nan 0.000 0.452 210 P HA -0.196 nan 4.420 nan 0.000 0.216 210 P C 1.390 178.637 177.300 -0.089 0.000 1.154 210 P CA 1.399 64.499 63.100 0.001 0.000 0.865 210 P CB 0.116 31.875 31.700 0.098 0.000 0.789 211 R N -0.586 119.803 120.500 -0.185 0.000 2.115 211 R HA -0.026 4.311 4.340 -0.005 0.000 0.226 211 R C 1.996 178.308 176.300 0.021 0.000 1.100 211 R CA 0.775 56.749 56.100 -0.210 0.000 0.980 211 R CB -0.550 29.532 30.300 -0.364 0.000 0.875 211 R HN 0.034 nan 8.270 nan 0.000 0.445 212 V N 1.041 120.989 119.914 0.058 0.000 2.427 212 V HA -0.181 3.936 4.120 -0.005 0.000 0.248 212 V C 2.040 178.220 176.094 0.143 0.000 1.051 212 V CA 1.581 63.970 62.300 0.149 0.000 1.048 212 V CB -0.284 31.652 31.823 0.187 0.000 0.666 212 V HN 0.269 nan 8.190 nan 0.000 0.456 213 E N 0.508 120.771 120.200 0.105 0.000 2.072 213 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 213 E C 2.400 179.076 176.600 0.126 0.000 0.985 213 E CA 1.433 57.900 56.400 0.112 0.000 0.801 213 E CB -0.710 29.026 29.700 0.061 0.000 0.750 213 E HN 0.531 nan 8.360 nan 0.000 0.452 214 A N 1.615 124.484 122.820 0.081 0.000 1.892 214 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 214 A C 2.242 179.871 177.584 0.075 0.000 1.188 214 A CA 2.261 54.354 52.037 0.093 0.000 0.631 214 A CB -0.481 18.557 19.000 0.063 0.000 0.822 214 A HN 0.109 nan 8.150 nan 0.000 0.447 215 R N -0.673 119.860 120.500 0.056 0.000 2.096 215 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 215 R C 2.152 178.431 176.300 -0.034 0.000 1.127 215 R CA 2.102 58.144 56.100 -0.097 0.000 0.968 215 R CB -0.842 29.437 30.300 -0.034 0.000 0.861 215 R HN 0.805 nan 8.270 nan 0.000 0.440 216 H N -1.168 117.881 119.070 -0.035 0.000 2.363 216 H HA -0.147 4.406 4.556 -0.004 0.000 0.301 216 H C 1.239 176.539 175.328 -0.048 0.000 1.074 216 H CA 1.700 57.705 56.048 -0.073 0.000 1.354 216 H CB -0.352 29.321 29.762 -0.148 0.000 1.397 216 H HN 0.305 nan 8.280 nan 0.000 0.516 217 Y N 1.200 121.514 120.300 0.023 0.000 2.421 217 Y HA -0.082 4.467 4.550 -0.002 0.000 0.292 217 Y C 2.565 178.419 175.900 -0.077 0.000 1.136 217 Y CA 0.716 58.802 58.100 -0.023 0.000 1.255 217 Y CB -0.406 38.066 38.460 0.021 0.000 0.991 217 Y HN 0.150 nan 8.280 nan 0.000 0.552 218 L N -1.449 119.725 121.223 -0.081 0.000 2.093 218 L HA -0.239 4.098 4.340 -0.005 0.000 0.208 218 L C 2.479 179.233 176.870 -0.194 0.000 1.085 218 L CA 1.442 56.197 54.840 -0.141 0.000 0.755 218 L CB -0.486 41.468 42.059 -0.173 0.000 0.904 218 L HN 0.116 nan 8.230 nan 0.000 0.435 219 S N -0.660 114.901 115.700 -0.231 0.000 2.345 219 S HA -0.186 4.281 4.470 -0.005 0.000 0.220 219 S C 1.918 176.372 174.600 -0.242 0.000 1.031 219 S CA 1.390 59.454 58.200 -0.227 0.000 0.996 219 S CB -0.309 62.748 63.200 -0.237 0.000 0.882 219 S HN 0.409 nan 8.310 nan 0.000 0.445 220 V N 0.646 120.364 119.914 -0.328 0.000 2.407 220 V HA -0.176 3.940 4.120 -0.005 0.000 0.248 220 V C 1.840 177.753 176.094 -0.302 0.000 1.055 220 V CA 1.772 63.902 62.300 -0.284 0.000 1.049 220 V CB -0.816 30.855 31.823 -0.253 0.000 0.662 220 V HN 0.576 nan 8.190 nan 0.000 0.455 221 Y N 1.208 121.134 120.300 -0.624 0.000 2.274 221 Y HA -0.206 4.345 4.550 0.000 0.000 0.290 221 Y C 2.702 178.284 175.900 -0.529 0.000 1.145 221 Y CA 2.352 60.087 58.100 -0.609 0.000 1.203 221 Y CB -0.406 37.618 38.460 -0.728 0.000 0.984 221 Y HN 0.536 nan 8.280 nan 0.000 0.533 222 Q N 0.399 119.930 119.800 -0.448 0.000 2.124 222 Q HA -0.121 4.215 4.340 -0.005 0.000 0.202 222 Q C 0.309 176.050 176.000 -0.432 0.000 0.977 222 Q CA 1.435 56.877 55.803 -0.601 0.000 0.850 222 Q CB -0.090 28.474 28.738 -0.290 0.000 0.901 222 Q HN 0.340 nan 8.270 nan 0.000 0.429 226 S N 1.970 117.568 115.700 -0.170 0.000 2.581 226 S HA -0.191 4.275 4.470 -0.005 0.000 0.264 226 S C -0.081 174.414 174.600 -0.176 0.000 1.362 226 S CA 1.193 59.302 58.200 -0.152 0.000 1.150 226 S CB -2.787 60.372 63.200 -0.068 0.000 1.424 226 S HN 0.970 nan 8.310 nan 0.000 0.682 227 H N 1.614 120.548 119.070 -0.227 0.000 2.757 227 H HA 0.669 5.220 4.556 -0.008 0.000 0.370 227 H C 0.269 175.514 175.328 -0.139 0.000 1.172 227 H CA 0.117 55.908 56.048 -0.428 0.000 1.426 227 H CB 0.250 29.388 29.762 -1.041 0.000 1.438 227 H HN 0.337 nan 8.280 nan 0.000 0.612 228 N N 1.749 120.578 118.700 0.216 0.000 2.405 228 N HA -0.042 4.694 4.740 -0.005 0.000 0.260 228 N C 0.429 176.119 175.510 0.299 0.000 1.152 228 N CA -0.177 53.024 53.050 0.252 0.000 0.948 228 N CB 0.592 39.333 38.487 0.424 0.000 1.111 228 N HN 0.586 nan 8.380 nan 0.000 0.485 229 K N 3.543 124.018 120.400 0.126 0.000 2.059 229 K HA -0.124 4.193 4.320 -0.005 0.000 0.212 229 K C 1.613 178.332 176.600 0.198 0.000 1.050 229 K CA 2.010 58.391 56.287 0.156 0.000 0.927 229 K CB -0.338 32.191 32.500 0.048 0.000 0.714 229 K HN 0.685 nan 8.250 nan 0.000 0.447 230 A N 0.187 123.107 122.820 0.165 0.000 1.970 230 A HA -0.038 4.279 4.320 -0.005 0.000 0.216 230 A C 2.129 179.851 177.584 0.230 0.000 1.170 230 A CA 0.837 52.970 52.037 0.160 0.000 0.645 230 A CB -0.454 18.597 19.000 0.086 0.000 0.816 230 A HN 0.268 nan 8.150 nan 0.000 0.447 231 L N -0.764 120.632 121.223 0.287 0.000 1.970 231 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 231 L C 2.531 179.608 176.870 0.345 0.000 1.071 231 L CA 2.029 57.062 54.840 0.321 0.000 0.751 231 L CB -0.349 41.925 42.059 0.359 0.000 0.889 231 L HN 0.490 nan 8.230 nan 0.000 0.432 232 L N 0.100 121.555 121.223 0.386 0.000 2.131 232 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 232 L C 2.301 179.304 176.870 0.221 0.000 1.092 232 L CA 1.918 56.947 54.840 0.315 0.000 0.759 232 L CB -0.581 41.650 42.059 0.286 0.000 0.903 232 L HN 0.304 nan 8.230 nan 0.000 0.435 233 E N -1.368 118.971 120.200 0.232 0.000 2.072 233 E HA -0.257 4.090 4.350 -0.005 0.000 0.190 233 E C 2.100 178.844 176.600 0.240 0.000 0.982 233 E CA 1.179 57.697 56.400 0.196 0.000 0.803 233 E CB -0.381 29.425 29.700 0.175 0.000 0.755 233 E HN 0.497 nan 8.360 nan 0.000 0.453 234 F N 0.995 121.020 119.950 0.125 0.000 2.134 234 F HA -0.089 4.434 4.527 -0.007 0.000 0.299 234 F C 1.938 177.848 175.800 0.183 0.000 1.097 234 F CA 1.602 59.675 58.000 0.122 0.000 1.264 234 F CB -0.485 38.561 39.000 0.076 0.000 1.001 234 F HN 0.097 nan 8.300 nan 0.000 0.479 235 A N 0.279 123.208 122.820 0.181 0.000 1.969 235 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 235 A C 2.272 179.911 177.584 0.092 0.000 1.169 235 A CA 1.515 53.603 52.037 0.085 0.000 0.635 235 A CB -0.609 18.481 19.000 0.150 0.000 0.810 235 A HN 0.447 nan 8.150 nan 0.000 0.445 236 K N -0.278 120.181 120.400 0.099 0.000 2.002 236 K HA -0.064 4.253 4.320 -0.005 0.000 0.209 236 K C 1.790 178.468 176.600 0.130 0.000 1.048 236 K CA 1.660 58.001 56.287 0.091 0.000 0.930 236 K CB -0.373 32.168 32.500 0.068 0.000 0.714 236 K HN 0.549 nan 8.250 nan 0.000 0.438 237 I N 0.773 121.406 120.570 0.106 0.000 2.315 237 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 237 I C 2.036 178.192 176.117 0.065 0.000 1.117 237 I CA 1.225 62.585 61.300 0.100 0.000 1.404 237 I CB -0.366 37.724 38.000 0.150 0.000 1.071 237 I HN 0.197 nan 8.210 nan 0.000 0.419 238 D N 1.000 121.415 120.400 0.026 0.000 2.117 238 D HA -0.238 4.399 4.640 -0.005 0.000 0.198 238 D C 2.082 178.430 176.300 0.079 0.000 0.982 238 D CA 1.040 55.047 54.000 0.013 0.000 0.828 238 D CB -0.080 40.647 40.800 -0.122 0.000 0.967 238 D HN 0.223 nan 8.370 nan 0.000 0.464 239 F N 0.973 120.919 119.950 -0.006 0.000 2.120 239 F HA -0.219 4.306 4.527 -0.003 0.000 0.300 239 F C 1.909 177.709 175.800 -0.001 0.000 1.095 239 F CA 1.422 59.426 58.000 0.006 0.000 1.249 239 F CB -0.200 38.805 39.000 0.009 0.000 0.995 239 F HN -0.014 nan 8.300 nan 0.000 0.480 240 N N 0.066 118.867 118.700 0.168 0.000 2.216 240 N HA -0.136 4.601 4.740 -0.005 0.000 0.183 240 N C 1.959 177.454 175.510 -0.024 0.000 1.017 240 N CA 1.552 54.647 53.050 0.075 0.000 0.861 240 N CB -0.478 38.070 38.487 0.102 0.000 0.986 240 N HN 0.374 nan 8.380 nan 0.000 0.428 241 M N 0.436 120.006 119.600 -0.050 0.000 2.080 241 M HA -0.101 4.376 4.480 -0.005 0.000 0.260 241 M C 1.977 178.240 176.300 -0.062 0.000 1.068 241 M CA 1.296 56.562 55.300 -0.057 0.000 1.109 241 M CB -0.263 32.245 32.600 -0.154 0.000 1.342 241 M HN 0.081 nan 8.290 nan 0.000 0.405 242 L N -0.497 120.622 121.223 -0.173 0.000 2.017 242 L HA -0.260 4.076 4.340 -0.005 0.000 0.208 242 L C 2.632 179.154 176.870 -0.582 0.000 1.073 242 L CA 1.555 56.173 54.840 -0.370 0.000 0.745 242 L CB -0.864 40.979 42.059 -0.360 0.000 0.894 242 L HN 0.443 nan 8.230 nan 0.000 0.432 243 Q N -0.307 119.213 119.800 -0.467 0.000 2.152 243 Q HA -0.292 4.045 4.340 -0.005 0.000 0.206 243 Q C 2.229 178.178 176.000 -0.084 0.000 0.985 243 Q CA 2.099 57.724 55.803 -0.297 0.000 0.863 243 Q CB -0.197 28.414 28.738 -0.211 0.000 0.904 243 Q HN 0.386 nan 8.270 nan 0.000 0.422 244 F N 0.910 120.756 119.950 -0.174 0.000 2.075 244 F HA -0.253 4.271 4.527 -0.005 0.000 0.297 244 F C 1.919 177.661 175.800 -0.097 0.000 1.113 244 F CA 1.490 59.430 58.000 -0.099 0.000 1.218 244 F CB -0.779 38.170 39.000 -0.086 0.000 0.984 244 F HN 0.226 nan 8.300 nan 0.000 0.472 245 L N 0.556 121.653 121.223 -0.211 0.000 1.990 245 L HA -0.275 4.061 4.340 -0.005 0.000 0.213 245 L C 2.422 179.206 176.870 -0.143 0.000 1.072 245 L CA 2.404 57.092 54.840 -0.255 0.000 0.755 245 L CB -1.399 40.561 42.059 -0.165 0.000 0.889 245 L HN 0.363 nan 8.230 nan 0.000 0.432 246 H N -1.354 117.663 119.070 -0.088 0.000 2.353 246 H HA -0.086 4.467 4.556 -0.005 0.000 0.300 246 H C 2.152 177.376 175.328 -0.173 0.000 1.090 246 H CA 0.828 56.861 56.048 -0.025 0.000 1.327 246 H CB 0.002 29.817 29.762 0.088 0.000 1.383 246 H HN 0.221 nan 8.280 nan 0.000 0.508 247 R N 1.335 121.798 120.500 -0.061 0.000 2.096 247 R HA -0.084 4.252 4.340 -0.005 0.000 0.235 247 R C 2.029 178.212 176.300 -0.195 0.000 1.127 247 R CA 0.926 56.961 56.100 -0.109 0.000 0.968 247 R CB -0.212 30.074 30.300 -0.023 0.000 0.861 247 R HN 0.474 nan 8.270 nan 0.000 0.440 248 K N 0.708 120.925 120.400 -0.306 0.000 2.026 248 K HA -0.156 4.161 4.320 -0.005 0.000 0.208 248 K C 2.051 178.535 176.600 -0.193 0.000 1.048 248 K CA 1.492 57.609 56.287 -0.282 0.000 0.929 248 K CB -0.107 32.166 32.500 -0.379 0.000 0.713 248 K HN 0.311 nan 8.250 nan 0.000 0.439 249 E N 0.875 120.971 120.200 -0.172 0.000 2.077 249 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 249 E C 1.941 178.377 176.600 -0.273 0.000 0.989 249 E CA 0.854 57.165 56.400 -0.148 0.000 0.800 249 E CB -0.076 29.610 29.700 -0.022 0.000 0.746 249 E HN 0.075 nan 8.360 nan 0.000 0.452 250 L N 0.609 121.543 121.223 -0.482 0.000 2.217 250 L HA -0.083 4.253 4.340 -0.005 0.000 0.211 250 L C 2.262 178.980 176.870 -0.254 0.000 1.107 250 L CA 1.541 56.012 54.840 -0.616 0.000 0.783 250 L CB -0.360 41.176 42.059 -0.872 0.000 0.919 250 L HN 0.015 nan 8.230 nan 0.000 0.442 251 S N -0.874 114.735 115.700 -0.151 0.000 2.371 251 S HA -0.169 4.298 4.470 -0.005 0.000 0.224 251 S C 1.839 176.431 174.600 -0.013 0.000 1.029 251 S CA 1.221 59.395 58.200 -0.043 0.000 0.978 251 S CB -0.272 62.909 63.200 -0.032 0.000 0.833 251 S HN 0.598 nan 8.310 nan 0.000 0.466 252 E N 0.522 120.699 120.200 -0.039 0.000 2.118 252 E HA -0.086 4.260 4.350 -0.005 0.000 0.195 252 E C 1.920 178.566 176.600 0.076 0.000 0.992 252 E CA 1.574 57.978 56.400 0.006 0.000 0.804 252 E CB -0.267 29.416 29.700 -0.028 0.000 0.741 252 E HN 0.578 nan 8.360 nan 0.000 0.458 253 I N 0.174 120.769 120.570 0.042 0.000 2.315 253 I HA -0.285 3.882 4.170 -0.005 0.000 0.248 253 I C 2.178 178.498 176.117 0.338 0.000 1.117 253 I CA 0.641 62.040 61.300 0.165 0.000 1.404 253 I CB -0.067 37.955 38.000 0.037 0.000 1.071 253 I HN 0.247 nan 8.210 nan 0.000 0.419 254 C N 0.078 119.484 119.300 0.177 0.000 2.446 254 C HA -0.127 4.330 4.460 -0.005 0.000 0.277 254 C C 2.928 178.057 174.990 0.233 0.000 1.275 254 C CA 0.715 59.858 59.018 0.208 0.000 1.727 254 C CB -0.927 26.892 27.740 0.133 0.000 2.010 254 C HN 0.458 nan 8.230 nan 0.000 0.486 255 R N 0.462 121.066 120.500 0.173 0.000 2.096 255 R HA -0.207 4.130 4.340 -0.005 0.000 0.240 255 R C 1.924 178.324 176.300 0.167 0.000 1.139 255 R CA 2.208 58.389 56.100 0.134 0.000 0.952 255 R CB -1.244 29.115 30.300 0.099 0.000 0.854 255 R HN 0.693 nan 8.270 nan 0.000 0.436 256 W N 0.116 121.454 121.300 0.064 0.000 2.302 256 W HA -0.258 4.398 4.660 -0.006 0.000 0.320 256 W C 2.041 178.621 176.519 0.103 0.000 1.241 256 W CA 2.069 59.455 57.345 0.068 0.000 1.264 256 W CB -0.892 28.620 29.460 0.086 0.000 1.154 256 W HN 0.315 nan 8.180 nan 0.000 0.483 257 W N 1.640 122.778 121.300 -0.269 0.000 2.402 257 W HA -0.157 4.500 4.660 -0.005 0.000 0.286 257 W C 2.023 178.278 176.519 -0.441 0.000 1.221 257 W CA 1.525 58.509 57.345 -0.601 0.000 1.257 257 W CB -0.348 29.011 29.460 -0.168 0.000 1.120 257 W HN -0.161 nan 8.180 nan 0.000 0.551 258 K N 0.441 120.787 120.400 -0.090 0.000 2.148 258 K HA -0.151 4.166 4.320 -0.005 0.000 0.204 258 K C 1.226 177.656 176.600 -0.283 0.000 1.050 258 K CA 1.435 57.633 56.287 -0.149 0.000 0.942 258 K CB -0.345 32.145 32.500 -0.016 0.000 0.724 258 K HN 0.134 nan 8.250 nan 0.000 0.446 259 D N 0.632 120.854 120.400 -0.297 0.000 2.277 259 D HA -0.103 4.534 4.640 -0.005 0.000 0.208 259 D C 1.721 177.737 176.300 -0.474 0.000 0.962 259 D CA 0.346 54.164 54.000 -0.303 0.000 0.865 259 D CB 0.118 40.800 40.800 -0.197 0.000 0.939 259 D HN 0.040 nan 8.370 nan 0.000 0.510 260 L N 0.816 121.573 121.223 -0.777 0.000 2.141 260 L HA -0.096 4.241 4.340 -0.005 0.000 0.209 260 L C 0.528 176.799 176.870 -0.999 0.000 1.094 260 L CA 1.070 55.240 54.840 -1.117 0.000 0.763 260 L CB -0.741 40.180 42.059 -1.898 0.000 0.908 260 L HN -0.013 nan 8.230 nan 0.000 0.437 261 D N -2.222 117.709 120.400 -0.781 0.000 2.870 261 D HA -0.268 4.369 4.640 -0.005 0.000 0.228 261 D C 0.755 176.817 176.300 -0.396 0.000 1.147 261 D CA 0.272 53.979 54.000 -0.488 0.000 0.757 261 D CB -1.234 39.371 40.800 -0.326 0.000 1.091 261 D HN 0.151 nan 8.370 nan 0.000 0.429 262 F N 0.284 119.914 119.950 -0.533 0.000 2.754 262 F HA 0.015 4.539 4.527 -0.006 0.000 0.298 262 F C 2.245 177.843 175.800 -0.337 0.000 1.234 262 F CA 0.934 58.664 58.000 -0.451 0.000 1.460 262 F CB -0.524 38.114 39.000 -0.604 0.000 1.120 262 F HN 0.318 nan 8.300 nan 0.000 0.592 263 Q N 0.722 120.405 119.800 -0.195 0.000 1.990 263 Q HA -0.124 4.213 4.340 -0.005 0.000 0.195 263 Q C 2.471 178.068 176.000 -0.672 0.000 0.977 263 Q CA 1.373 57.014 55.803 -0.269 0.000 0.828 263 Q CB 0.086 28.689 28.738 -0.225 0.000 0.896 263 Q HN 0.414 nan 8.270 nan 0.000 0.447 264 R N 0.378 120.511 120.500 -0.612 0.000 2.070 264 R HA -0.090 4.247 4.340 -0.005 0.000 0.233 264 R C 2.157 178.258 176.300 -0.331 0.000 1.137 264 R CA 1.610 57.321 56.100 -0.649 0.000 0.945 264 R CB -0.488 29.595 30.300 -0.362 0.000 0.845 264 R HN 0.048 nan 8.270 nan 0.000 0.430 265 K N 0.672 120.977 120.400 -0.158 0.000 2.152 265 K HA -0.022 4.295 4.320 -0.005 0.000 0.206 265 K C 0.811 177.449 176.600 0.063 0.000 1.048 265 K CA 1.046 57.330 56.287 -0.005 0.000 0.933 265 K CB 0.008 32.545 32.500 0.063 0.000 0.721 265 K HN 0.206 nan 8.250 nan 0.000 0.447 266 L N 1.336 122.566 121.223 0.011 0.000 2.732 266 L HA 0.183 4.519 4.340 -0.005 0.000 0.246 266 L C -1.901 174.939 176.870 -0.049 0.000 1.407 266 L CA -1.332 53.468 54.840 -0.066 0.000 0.861 266 L CB 1.060 42.878 42.059 -0.401 0.000 1.161 266 L HN -0.059 nan 8.230 nan 0.000 0.510 267 P HA -0.268 nan 4.420 nan 0.000 0.219 267 P C 0.977 178.450 177.300 0.287 0.000 1.151 267 P CA 1.900 65.300 63.100 0.500 0.000 0.850 267 P CB -0.107 31.877 31.700 0.474 0.000 0.784 268 Y N -1.515 118.876 120.300 0.150 0.000 2.500 268 Y HA 0.592 5.138 4.550 -0.005 0.000 0.270 268 Y C 1.110 177.063 175.900 0.089 0.000 1.134 268 Y CA -0.933 57.222 58.100 0.091 0.000 1.293 268 Y CB -1.129 37.360 38.460 0.049 0.000 1.063 268 Y HN -0.155 nan 8.280 nan 0.000 0.534 269 A N 2.674 125.157 122.820 -0.560 0.000 2.409 269 A HA 0.370 4.687 4.320 -0.005 0.000 0.267 269 A C 0.304 177.879 177.584 -0.015 0.000 1.127 269 A CA -0.730 51.099 52.037 -0.346 0.000 0.795 269 A CB 0.091 18.810 19.000 -0.469 0.000 1.061 269 A HN 0.496 nan 8.150 nan 0.000 0.502 270 R N 1.303 121.842 120.500 0.065 0.000 2.905 270 R HA 0.129 4.465 4.340 -0.005 0.000 0.273 270 R C -0.582 175.852 176.300 0.223 0.000 1.033 270 R CA -0.000 56.172 56.100 0.120 0.000 1.182 270 R CB 0.411 30.773 30.300 0.103 0.000 1.097 270 R HN 0.734 nan 8.270 nan 0.000 0.504 271 D N 0.211 120.738 120.400 0.212 0.000 2.469 271 D HA 0.155 4.792 4.640 -0.005 0.000 0.251 271 D C -0.427 175.944 176.300 0.118 0.000 1.173 271 D CA -0.427 53.749 54.000 0.294 0.000 0.882 271 D CB 0.813 41.826 40.800 0.356 0.000 1.129 271 D HN 0.233 nan 8.370 nan 0.000 0.549 272 R N 3.313 123.838 120.500 0.042 0.000 2.659 272 R HA 0.163 4.500 4.340 -0.005 0.000 0.418 272 R C 1.234 177.457 176.300 -0.128 0.000 1.076 272 R CA -0.202 55.893 56.100 -0.009 0.000 1.093 272 R CB 0.208 30.585 30.300 0.129 0.000 1.400 272 R HN 0.277 nan 8.270 nan 0.000 0.583 273 V N -0.358 119.360 119.914 -0.328 0.000 2.261 273 V HA -0.201 3.915 4.120 -0.005 0.000 0.246 273 V C 2.324 178.293 176.094 -0.209 0.000 1.047 273 V CA 1.683 63.731 62.300 -0.419 0.000 1.015 273 V CB -0.406 30.963 31.823 -0.755 0.000 0.642 273 V HN 0.006 nan 8.190 nan 0.000 0.446 274 V N 0.120 119.919 119.914 -0.191 0.000 2.287 274 V HA -0.288 3.829 4.120 -0.005 0.000 0.248 274 V C 2.551 178.495 176.094 -0.250 0.000 1.053 274 V CA 2.271 64.412 62.300 -0.266 0.000 1.027 274 V CB -0.755 30.852 31.823 -0.360 0.000 0.646 274 V HN 0.546 nan 8.190 nan 0.000 0.447 275 E N 0.539 120.574 120.200 -0.276 0.000 2.153 275 E HA -0.095 4.252 4.350 -0.005 0.000 0.194 275 E C 2.239 178.374 176.600 -0.775 0.000 0.988 275 E CA 1.227 57.285 56.400 -0.571 0.000 0.811 275 E CB -0.757 28.549 29.700 -0.658 0.000 0.746 275 E HN 0.604 nan 8.360 nan 0.000 0.466 276 G N 0.046 108.668 108.800 -0.297 0.000 2.453 276 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.215 276 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.215 276 G C 1.475 176.458 174.900 0.138 0.000 1.201 276 G CA 0.867 46.101 45.100 0.223 0.000 0.784 276 G HN 0.329 nan 8.290 nan 0.000 0.545 277 Y N 0.697 120.956 120.300 -0.068 0.000 2.139 277 Y HA -0.244 4.303 4.550 -0.006 0.000 0.282 277 Y C 2.305 178.148 175.900 -0.096 0.000 1.179 277 Y CA 2.112 60.149 58.100 -0.104 0.000 1.161 277 Y CB -0.470 37.874 38.460 -0.194 0.000 0.970 277 Y HN 0.199 nan 8.280 nan 0.000 0.511 278 F N -0.495 119.306 119.950 -0.248 0.000 2.075 278 F HA -0.262 4.261 4.527 -0.006 0.000 0.297 278 F C 1.961 177.655 175.800 -0.177 0.000 1.113 278 F CA 1.900 59.730 58.000 -0.284 0.000 1.218 278 F CB -0.769 38.053 39.000 -0.296 0.000 0.984 278 F HN 0.087 nan 8.300 nan 0.000 0.472 279 W N 0.706 121.996 121.300 -0.017 0.000 2.301 279 W HA -0.290 4.367 4.660 -0.005 0.000 0.325 279 W C 2.337 178.698 176.519 -0.264 0.000 1.250 279 W CA 1.251 58.542 57.345 -0.089 0.000 1.261 279 W CB -1.532 27.968 29.460 0.067 0.000 1.157 279 W HN 0.072 nan 8.180 nan 0.000 0.473 280 I N 0.870 121.422 120.570 -0.030 0.000 2.361 280 I HA -0.253 3.914 4.170 -0.005 0.000 0.251 280 I C 2.605 178.541 176.117 -0.301 0.000 1.133 280 I CA 2.023 63.218 61.300 -0.175 0.000 1.413 280 I CB -1.914 35.997 38.000 -0.149 0.000 1.073 280 I HN -0.003 nan 8.210 nan 0.000 0.424 281 S N 0.380 115.767 115.700 -0.522 0.000 2.481 281 S HA -0.023 4.444 4.470 -0.005 0.000 0.231 281 S C 2.105 176.509 174.600 -0.327 0.000 0.996 281 S CA 0.809 58.675 58.200 -0.557 0.000 0.942 281 S CB -0.802 61.885 63.200 -0.855 0.000 0.768 281 S HN 0.420 nan 8.310 nan 0.000 0.520 282 G N 1.099 109.682 108.800 -0.361 0.000 2.448 282 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.218 282 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.218 282 G C 1.323 176.118 174.900 -0.175 0.000 1.135 282 G CA 0.732 45.687 45.100 -0.241 0.000 0.784 282 G HN 0.472 nan 8.290 nan 0.000 0.543 283 V N 0.058 119.816 119.914 -0.260 0.000 2.358 283 V HA 0.054 4.171 4.120 -0.005 0.000 0.246 283 V C 0.540 176.372 176.094 -0.437 0.000 1.047 283 V CA 1.260 63.299 62.300 -0.435 0.000 1.035 283 V CB -0.795 30.638 31.823 -0.650 0.000 0.658 283 V HN 0.534 nan 8.190 nan 0.000 0.452 284 Y N -1.990 118.167 120.300 -0.238 0.000 2.436 284 Y HA 0.492 5.038 4.550 -0.006 0.000 0.327 284 Y C -0.199 175.597 175.900 -0.173 0.000 1.138 284 Y CA -3.092 54.867 58.100 -0.235 0.000 1.042 284 Y CB -0.251 37.975 38.460 -0.390 0.000 1.302 284 Y HN 0.079 nan 8.280 nan 0.000 0.439 285 F N -0.859 119.101 119.950 0.017 0.000 2.678 285 F HA 0.521 5.045 4.527 -0.005 0.000 0.291 285 F C 0.157 175.948 175.800 -0.016 0.000 1.123 285 F CA -0.557 57.404 58.000 -0.065 0.000 1.395 285 F CB 0.038 39.010 39.000 -0.047 0.000 1.121 285 F HN 0.342 nan 8.300 nan 0.000 0.592 286 E N 2.701 122.346 120.200 -0.924 0.000 2.459 286 E HA 0.017 4.364 4.350 -0.005 0.000 0.264 286 E C -1.638 174.689 176.600 -0.455 0.000 1.055 286 E CA -0.914 54.931 56.400 -0.926 0.000 0.957 286 E CB -0.222 28.890 29.700 -0.981 0.000 0.952 286 E HN 0.039 nan 8.360 nan 0.000 0.448 287 P HA -0.251 nan 4.420 nan 0.000 0.215 287 P C 0.995 178.120 177.300 -0.291 0.000 1.153 287 P CA 1.520 64.480 63.100 -0.234 0.000 0.853 287 P CB 0.044 31.658 31.700 -0.143 0.000 0.788 288 Q N -1.819 117.708 119.800 -0.455 0.000 2.364 288 Q HA -0.149 4.188 4.340 -0.005 0.000 0.207 288 Q C 0.505 176.135 176.000 -0.618 0.000 0.970 288 Q CA 1.230 56.716 55.803 -0.528 0.000 0.888 288 Q CB -0.760 27.577 28.738 -0.669 0.000 0.951 288 Q HN 0.293 nan 8.270 nan 0.000 0.469 289 Y N 0.968 121.033 120.300 -0.391 0.000 2.645 289 Y HA 0.256 4.802 4.550 -0.006 0.000 0.307 289 Y C 2.011 177.608 175.900 -0.505 0.000 1.151 289 Y CA -0.385 57.345 58.100 -0.616 0.000 1.291 289 Y CB 0.204 37.939 38.460 -1.208 0.000 1.135 289 Y HN 0.170 nan 8.280 nan 0.000 0.523 290 S N 0.245 115.824 115.700 -0.201 0.000 2.348 290 S HA -0.163 4.304 4.470 -0.005 0.000 0.221 290 S C 2.131 176.667 174.600 -0.106 0.000 1.033 290 S CA 1.098 59.225 58.200 -0.121 0.000 1.010 290 S CB -0.236 62.913 63.200 -0.086 0.000 0.891 290 S HN 0.632 nan 8.310 nan 0.000 0.442 291 L N 0.911 122.074 121.223 -0.100 0.000 2.079 291 L HA -0.078 4.259 4.340 -0.005 0.000 0.210 291 L C 2.552 179.372 176.870 -0.084 0.000 1.081 291 L CA 1.702 56.495 54.840 -0.078 0.000 0.752 291 L CB -1.313 40.714 42.059 -0.053 0.000 0.896 291 L HN 0.574 nan 8.230 nan 0.000 0.433 292 G N -0.487 108.237 108.800 -0.127 0.000 2.459 292 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.217 292 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.217 292 G C 1.638 176.514 174.900 -0.040 0.000 1.183 292 G CA 0.592 45.626 45.100 -0.110 0.000 0.776 292 G HN 0.326 nan 8.290 nan 0.000 0.552 293 R N 0.063 120.499 120.500 -0.107 0.000 2.096 293 R HA -0.034 4.303 4.340 -0.005 0.000 0.235 293 R C 2.597 178.902 176.300 0.008 0.000 1.127 293 R CA 1.422 57.513 56.100 -0.015 0.000 0.968 293 R CB -0.216 30.045 30.300 -0.065 0.000 0.861 293 R HN 0.251 nan 8.270 nan 0.000 0.440 294 K N 0.577 120.964 120.400 -0.022 0.000 1.985 294 K HA -0.084 4.233 4.320 -0.005 0.000 0.210 294 K C 2.111 178.635 176.600 -0.127 0.000 1.047 294 K CA 1.677 57.928 56.287 -0.060 0.000 0.932 294 K CB -0.004 32.445 32.500 -0.084 0.000 0.716 294 K HN 0.045 nan 8.250 nan 0.000 0.439 295 M N -0.226 119.301 119.600 -0.122 0.000 2.086 295 M HA -0.149 4.328 4.480 -0.005 0.000 0.261 295 M C 2.016 178.229 176.300 -0.145 0.000 1.067 295 M CA 1.067 56.268 55.300 -0.165 0.000 1.116 295 M CB -0.368 32.153 32.600 -0.133 0.000 1.348 295 M HN 0.116 nan 8.290 nan 0.000 0.407 296 L N 0.396 121.579 121.223 -0.068 0.000 2.127 296 L HA -0.163 4.174 4.340 -0.005 0.000 0.211 296 L C 2.312 179.162 176.870 -0.033 0.000 1.089 296 L CA 1.956 56.770 54.840 -0.044 0.000 0.757 296 L CB -1.002 41.061 42.059 0.006 0.000 0.899 296 L HN 0.267 nan 8.230 nan 0.000 0.434 297 T N -0.997 113.539 114.554 -0.029 0.000 2.896 297 T HA -0.098 4.249 4.350 -0.005 0.000 0.263 297 T C 1.858 176.553 174.700 -0.009 0.000 1.050 297 T CA 0.903 63.016 62.100 0.021 0.000 1.140 297 T CB 0.038 68.967 68.868 0.101 0.000 0.877 297 T HN 0.325 nan 8.240 nan 0.000 0.457 298 K N 0.871 121.163 120.400 -0.180 0.000 2.057 298 K HA -0.043 4.274 4.320 -0.005 0.000 0.207 298 K C 2.317 178.918 176.600 0.003 0.000 1.049 298 K CA 0.948 57.049 56.287 -0.310 0.000 0.931 298 K CB -0.673 31.399 32.500 -0.713 0.000 0.714 298 K HN 0.169 nan 8.250 nan 0.000 0.440 299 V N 2.206 122.091 119.914 -0.049 0.000 2.255 299 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 299 V C 2.293 178.485 176.094 0.163 0.000 1.051 299 V CA 1.637 63.963 62.300 0.043 0.000 1.018 299 V CB -0.311 31.492 31.823 -0.034 0.000 0.641 299 V HN 0.320 nan 8.190 nan 0.000 0.445 300 I N -0.426 120.225 120.570 0.136 0.000 2.493 300 I HA -0.209 3.958 4.170 -0.005 0.000 0.254 300 I C 2.390 178.661 176.117 0.256 0.000 1.160 300 I CA 1.251 62.659 61.300 0.181 0.000 1.445 300 I CB -0.239 37.871 38.000 0.183 0.000 1.086 300 I HN 0.323 nan 8.210 nan 0.000 0.433 301 A N 0.705 123.691 122.820 0.276 0.000 1.841 301 A HA -0.220 4.096 4.320 -0.005 0.000 0.214 301 A C 2.174 180.046 177.584 0.479 0.000 1.195 301 A CA 1.512 53.749 52.037 0.333 0.000 0.611 301 A CB -0.526 18.688 19.000 0.358 0.000 0.835 301 A HN 0.354 nan 8.150 nan 0.000 0.443 302 M N 0.045 119.972 119.600 0.545 0.000 2.106 302 M HA -0.173 4.304 4.480 -0.005 0.000 0.259 302 M C 2.453 178.978 176.300 0.374 0.000 1.068 302 M CA 1.542 57.132 55.300 0.483 0.000 1.100 302 M CB -1.847 31.031 32.600 0.462 0.000 1.351 302 M HN 0.498 nan 8.290 nan 0.000 0.404 303 A N -0.676 122.345 122.820 0.335 0.000 1.917 303 A HA -0.176 4.141 4.320 -0.005 0.000 0.219 303 A C 2.593 180.371 177.584 0.324 0.000 1.182 303 A CA 2.368 54.591 52.037 0.309 0.000 0.633 303 A CB -0.984 18.163 19.000 0.245 0.000 0.819 303 A HN 0.492 nan 8.150 nan 0.000 0.448 304 S N -0.597 115.287 115.700 0.307 0.000 2.368 304 S HA -0.094 4.372 4.470 -0.005 0.000 0.225 304 S C 1.832 176.592 174.600 0.266 0.000 1.030 304 S CA 1.298 59.667 58.200 0.283 0.000 0.999 304 S CB -0.334 63.050 63.200 0.305 0.000 0.844 304 S HN 0.457 nan 8.310 nan 0.000 0.459 305 I N 1.146 121.886 120.570 0.283 0.000 2.315 305 I HA -0.073 4.094 4.170 -0.005 0.000 0.248 305 I C 2.288 178.552 176.117 0.245 0.000 1.117 305 I CA 0.908 62.314 61.300 0.178 0.000 1.404 305 I CB -1.538 36.494 38.000 0.052 0.000 1.071 305 I HN 0.141 nan 8.210 nan 0.000 0.419 306 V N 1.228 121.347 119.914 0.341 0.000 2.295 306 V HA -0.307 3.809 4.120 -0.005 0.000 0.246 306 V C 2.380 178.781 176.094 0.512 0.000 1.049 306 V CA 2.257 64.857 62.300 0.499 0.000 1.024 306 V CB -0.669 31.461 31.823 0.511 0.000 0.648 306 V HN 0.360 nan 8.190 nan 0.000 0.447 307 D N 0.091 120.685 120.400 0.324 0.000 2.106 307 D HA -0.225 4.412 4.640 -0.005 0.000 0.191 307 D C 1.787 178.133 176.300 0.078 0.000 0.997 307 D CA 1.757 55.728 54.000 -0.048 0.000 0.834 307 D CB -0.175 40.587 40.800 -0.063 0.000 0.956 307 D HN 0.405 nan 8.370 nan 0.000 0.448 308 D N -0.911 119.597 120.400 0.179 0.000 2.144 308 D HA -0.096 4.541 4.640 -0.005 0.000 0.199 308 D C 2.040 178.517 176.300 0.294 0.000 0.984 308 D CA 1.290 55.416 54.000 0.210 0.000 0.834 308 D CB -0.598 40.324 40.800 0.203 0.000 0.955 308 D HN 0.283 nan 8.370 nan 0.000 0.465 309 T N -0.009 114.765 114.554 0.366 0.000 2.833 309 T HA -0.173 4.174 4.350 -0.005 0.000 0.269 309 T C 1.643 176.307 174.700 -0.060 0.000 1.054 309 T CA 0.841 63.044 62.100 0.172 0.000 1.135 309 T CB -0.356 68.544 68.868 0.053 0.000 0.869 309 T HN 0.253 nan 8.240 nan 0.000 0.466 310 Y N 1.189 121.504 120.300 0.025 0.000 2.516 310 Y HA 0.062 4.609 4.550 -0.005 0.000 0.291 310 Y C 1.404 177.278 175.900 -0.043 0.000 1.131 310 Y CA 0.358 58.454 58.100 -0.007 0.000 1.281 310 Y CB 0.206 38.653 38.460 -0.022 0.000 1.013 310 Y HN 0.147 nan 8.280 nan 0.000 0.554 311 D N -0.954 119.492 120.400 0.076 0.000 2.559 311 D HA 0.110 4.747 4.640 -0.005 0.000 0.234 311 D C 0.610 176.876 176.300 -0.058 0.000 1.226 311 D CA 0.152 54.162 54.000 0.017 0.000 0.830 311 D CB 0.176 40.993 40.800 0.027 0.000 1.028 311 D HN 0.230 nan 8.370 nan 0.000 0.492 312 S N -0.955 114.666 115.700 -0.133 0.000 2.993 312 S HA 0.263 4.730 4.470 -0.005 0.000 0.281 312 S C 0.366 174.730 174.600 -0.393 0.000 1.033 312 S CA -0.471 57.536 58.200 -0.322 0.000 0.950 312 S CB 0.307 63.283 63.200 -0.374 0.000 1.349 312 S HN -0.036 nan 8.310 nan 0.000 0.652 313 Y N 1.494 121.689 120.300 -0.176 0.000 2.496 313 Y HA 0.544 5.091 4.550 -0.005 0.000 0.313 313 Y C 1.196 176.990 175.900 -0.177 0.000 1.184 313 Y CA -0.240 57.770 58.100 -0.152 0.000 1.275 313 Y CB -1.032 37.335 38.460 -0.155 0.000 1.103 313 Y HN 0.703 nan 8.280 nan 0.000 0.513 314 A N 0.902 123.662 122.820 -0.100 0.000 2.520 314 A HA 0.323 4.639 4.320 -0.005 0.000 0.245 314 A C 0.845 178.430 177.584 0.002 0.000 1.072 314 A CA 0.088 52.097 52.037 -0.047 0.000 0.761 314 A CB -0.240 18.673 19.000 -0.145 0.000 1.004 314 A HN 0.376 nan 8.150 nan 0.000 0.499 315 T N 0.080 114.652 114.554 0.030 0.000 2.902 315 T HA 0.330 4.676 4.350 -0.005 0.000 0.280 315 T C 0.824 175.583 174.700 0.099 0.000 0.992 315 T CA -0.167 61.979 62.100 0.076 0.000 1.015 315 T CB 0.467 69.377 68.868 0.070 0.000 1.044 315 T HN 0.542 nan 8.240 nan 0.000 0.520 316 Y N 1.187 121.496 120.300 0.015 0.000 2.241 316 Y HA -0.113 4.433 4.550 -0.005 0.000 0.286 316 Y C 2.203 178.107 175.900 0.006 0.000 1.166 316 Y CA 1.860 59.971 58.100 0.019 0.000 1.203 316 Y CB -0.403 38.079 38.460 0.036 0.000 0.977 316 Y HN 0.784 nan 8.280 nan 0.000 0.529 317 E N -0.132 120.099 120.200 0.051 0.000 2.347 317 E HA -0.120 4.227 4.350 -0.005 0.000 0.196 317 E C 1.868 178.412 176.600 -0.092 0.000 1.008 317 E CA 1.211 57.591 56.400 -0.033 0.000 0.852 317 E CB -0.038 29.680 29.700 0.030 0.000 0.783 317 E HN 0.619 nan 8.360 nan 0.000 0.505 318 E N -0.327 119.821 120.200 -0.087 0.000 2.166 318 E HA 0.048 4.394 4.350 -0.005 0.000 0.192 318 E C 1.779 178.267 176.600 -0.186 0.000 0.967 318 E CA 0.157 56.488 56.400 -0.114 0.000 0.840 318 E CB 0.118 29.782 29.700 -0.060 0.000 0.795 318 E HN 0.191 nan 8.360 nan 0.000 0.470 319 L N 1.091 122.182 121.223 -0.220 0.000 2.131 319 L HA -0.154 4.183 4.340 -0.005 0.000 0.210 319 L C 2.625 179.388 176.870 -0.178 0.000 1.092 319 L CA 0.657 55.349 54.840 -0.247 0.000 0.759 319 L CB -0.539 41.386 42.059 -0.222 0.000 0.903 319 L HN 0.275 nan 8.230 nan 0.000 0.435 320 I N -1.240 119.156 120.570 -0.290 0.000 2.252 320 I HA -0.068 4.098 4.170 -0.005 0.000 0.245 320 I C -0.636 175.416 176.117 -0.109 0.000 1.102 320 I CA 1.257 62.423 61.300 -0.223 0.000 1.385 320 I CB -1.906 35.914 38.000 -0.300 0.000 1.064 320 I HN 0.020 nan 8.210 nan 0.000 0.414 321 P HA -0.219 nan 4.420 nan 0.000 0.215 321 P C 1.633 178.901 177.300 -0.054 0.000 1.153 321 P CA 1.710 64.761 63.100 -0.082 0.000 0.853 321 P CB -0.379 31.265 31.700 -0.093 0.000 0.788 322 Y N 0.628 120.806 120.300 -0.203 0.000 2.070 322 Y HA -0.217 4.330 4.550 -0.005 0.000 0.280 322 Y C 2.342 178.193 175.900 -0.080 0.000 1.148 322 Y CA 2.083 60.061 58.100 -0.203 0.000 1.125 322 Y CB -1.304 36.994 38.460 -0.270 0.000 0.975 322 Y HN -0.095 nan 8.280 nan 0.000 0.492 323 T N 0.835 115.426 114.554 0.063 0.000 2.759 323 T HA -0.235 4.112 4.350 -0.005 0.000 0.269 323 T C 1.906 176.597 174.700 -0.014 0.000 1.042 323 T CA 1.534 63.673 62.100 0.066 0.000 1.140 323 T CB -0.491 68.466 68.868 0.148 0.000 0.864 323 T HN 0.486 nan 8.240 nan 0.000 0.455 324 N N 0.753 119.432 118.700 -0.035 0.000 2.120 324 N HA -0.099 4.637 4.740 -0.005 0.000 0.188 324 N C 2.029 177.506 175.510 -0.055 0.000 1.024 324 N CA 1.273 54.298 53.050 -0.042 0.000 0.852 324 N CB -0.126 38.330 38.487 -0.052 0.000 1.003 324 N HN 0.402 nan 8.380 nan 0.000 0.424 325 A N 0.858 123.603 122.820 -0.126 0.000 2.066 325 A HA 0.037 4.354 4.320 -0.005 0.000 0.218 325 A C 2.139 179.725 177.584 0.003 0.000 1.157 325 A CA 0.377 52.309 52.037 -0.175 0.000 0.670 325 A CB -0.245 18.448 19.000 -0.513 0.000 0.804 325 A HN 0.293 nan 8.150 nan 0.000 0.453 326 I N -0.527 120.031 120.570 -0.020 0.000 2.233 326 I HA -0.205 3.962 4.170 -0.005 0.000 0.243 326 I C 2.343 178.566 176.117 0.176 0.000 1.093 326 I CA 1.254 62.584 61.300 0.049 0.000 1.380 326 I CB -0.555 37.406 38.000 -0.066 0.000 1.067 326 I HN 0.417 nan 8.210 nan 0.000 0.413 327 E N 0.843 121.100 120.200 0.095 0.000 2.147 327 E HA -0.266 4.080 4.350 -0.005 0.000 0.199 327 E C 2.186 178.861 176.600 0.125 0.000 1.005 327 E CA 1.390 57.844 56.400 0.091 0.000 0.810 327 E CB -0.103 29.615 29.700 0.030 0.000 0.736 327 E HN 0.452 nan 8.360 nan 0.000 0.460 328 R N -0.783 119.794 120.500 0.128 0.000 2.254 328 R HA 0.000 4.337 4.340 -0.005 0.000 0.195 328 R C 0.024 176.471 176.300 0.244 0.000 0.957 328 R CA -0.169 56.009 56.100 0.130 0.000 1.024 328 R CB 0.223 30.566 30.300 0.072 0.000 0.952 328 R HN 0.234 nan 8.270 nan 0.000 0.484 329 W N 2.920 124.245 121.300 0.042 0.000 5.764 329 W HA -0.263 4.394 4.660 -0.006 0.000 0.431 329 W C -1.069 175.465 176.519 0.025 0.000 1.787 329 W CA 1.206 58.562 57.345 0.018 0.000 0.925 329 W CB -0.941 28.467 29.460 -0.087 0.000 2.914 329 W HN 0.243 nan 8.180 nan 0.000 1.179 330 D N 2.288 122.808 120.400 0.200 0.000 2.837 330 D HA 0.105 4.742 4.640 -0.005 0.000 0.220 330 D C 0.549 176.938 176.300 0.148 0.000 1.236 330 D CA -0.401 53.693 54.000 0.156 0.000 0.838 330 D CB 1.300 42.175 40.800 0.124 0.000 1.647 330 D HN 0.104 nan 8.370 nan 0.000 0.486 331 I N 2.902 123.534 120.570 0.103 0.000 2.567 331 I HA -0.189 3.977 4.170 -0.005 0.000 0.257 331 I C 2.017 178.201 176.117 0.113 0.000 1.184 331 I CA 1.069 62.438 61.300 0.115 0.000 1.451 331 I CB 0.114 38.154 38.000 0.067 0.000 1.089 331 I HN 0.303 nan 8.210 nan 0.000 0.441 332 K N -0.342 120.105 120.400 0.078 0.000 2.280 332 K HA -0.148 4.168 4.320 -0.005 0.000 0.202 332 K C 1.924 178.532 176.600 0.013 0.000 1.047 332 K CA 1.300 57.611 56.287 0.041 0.000 0.942 332 K CB -0.283 32.235 32.500 0.030 0.000 0.739 332 K HN 0.451 nan 8.250 nan 0.000 0.457 333 C N 0.854 120.166 119.300 0.020 0.000 2.472 333 C HA 0.030 4.486 4.460 -0.005 0.000 0.278 333 C C 2.300 177.140 174.990 -0.249 0.000 1.447 333 C CA -0.148 58.806 59.018 -0.107 0.000 1.773 333 C CB -0.924 26.741 27.740 -0.124 0.000 1.793 333 C HN 0.471 nan 8.230 nan 0.000 0.544 334 I N 1.229 121.732 120.570 -0.111 0.000 2.454 334 I HA -0.180 3.987 4.170 -0.005 0.000 0.254 334 I C 1.520 177.578 176.117 -0.098 0.000 1.156 334 I CA 1.565 62.801 61.300 -0.107 0.000 1.433 334 I CB -0.184 37.876 38.000 0.099 0.000 1.082 334 I HN 0.295 nan 8.210 nan 0.000 0.432 335 D N 0.768 121.126 120.400 -0.070 0.000 2.355 335 D HA -0.059 4.577 4.640 -0.005 0.000 0.218 335 D C 1.343 177.596 176.300 -0.077 0.000 1.004 335 D CA 0.561 54.528 54.000 -0.056 0.000 0.880 335 D CB 0.106 40.888 40.800 -0.031 0.000 0.911 335 D HN 0.454 nan 8.370 nan 0.000 0.528 336 E N 0.369 120.499 120.200 -0.117 0.000 2.481 336 E HA 0.140 4.487 4.350 -0.005 0.000 0.198 336 E C 1.052 177.571 176.600 -0.135 0.000 1.027 336 E CA -0.120 56.212 56.400 -0.113 0.000 0.900 336 E CB 0.802 30.434 29.700 -0.113 0.000 0.993 336 E HN 0.461 nan 8.360 nan 0.000 0.482 337 I N -2.170 118.303 120.570 -0.161 0.000 2.693 337 I HA 0.566 4.733 4.170 -0.005 0.000 0.303 337 I C -2.625 173.404 176.117 -0.147 0.000 1.025 337 I CA -2.950 58.251 61.300 -0.166 0.000 1.086 337 I CB 1.603 39.480 38.000 -0.205 0.000 1.268 337 I HN -0.374 nan 8.210 nan 0.000 0.440 338 P HA -0.007 nan 4.420 nan 0.000 0.265 338 P C 0.289 177.501 177.300 -0.147 0.000 1.187 338 P CA 0.246 63.266 63.100 -0.134 0.000 0.766 338 P CB 0.631 32.233 31.700 -0.164 0.000 0.820 339 E N 2.557 122.743 120.200 -0.023 0.000 2.118 339 E HA -0.249 4.098 4.350 -0.005 0.000 0.195 339 E C 1.488 178.099 176.600 0.019 0.000 0.992 339 E CA 1.582 57.984 56.400 0.005 0.000 0.804 339 E CB -0.726 29.002 29.700 0.047 0.000 0.741 339 E HN 0.648 nan 8.360 nan 0.000 0.458 340 Y N -1.356 118.925 120.300 -0.031 0.000 2.574 340 Y HA 0.081 4.628 4.550 -0.005 0.000 0.294 340 Y C 1.578 177.471 175.900 -0.012 0.000 1.142 340 Y CA 0.707 58.799 58.100 -0.013 0.000 1.314 340 Y CB -0.293 38.151 38.460 -0.028 0.000 0.991 340 Y HN 0.003 nan 8.280 nan 0.000 0.555 341 M N -0.060 119.227 119.600 -0.522 0.000 2.465 341 M HA 0.082 4.558 4.480 -0.005 0.000 0.249 341 M C 1.722 177.990 176.300 -0.053 0.000 1.130 341 M CA 0.430 55.477 55.300 -0.421 0.000 1.067 341 M CB 0.166 32.367 32.600 -0.665 0.000 1.394 341 M HN 0.104 nan 8.290 nan 0.000 0.483 342 K N 0.870 121.253 120.400 -0.029 0.000 2.063 342 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 342 K C -0.862 175.819 176.600 0.135 0.000 1.048 342 K CA 1.369 57.696 56.287 0.067 0.000 0.928 342 K CB -1.229 31.294 32.500 0.037 0.000 0.713 342 K HN 0.199 nan 8.250 nan 0.000 0.442 343 P HA -0.130 nan 4.420 nan 0.000 0.220 343 P C 1.345 178.801 177.300 0.258 0.000 1.148 343 P CA 1.404 64.624 63.100 0.199 0.000 0.803 343 P CB 0.074 31.917 31.700 0.239 0.000 0.782 344 S N -2.393 113.396 115.700 0.150 0.000 2.406 344 S HA -0.141 4.326 4.470 -0.005 0.000 0.224 344 S C 2.059 176.780 174.600 0.203 0.000 1.030 344 S CA 0.275 58.549 58.200 0.122 0.000 0.958 344 S CB -1.571 61.657 63.200 0.048 0.000 0.811 344 S HN 0.012 nan 8.310 nan 0.000 0.489 345 Y N 3.042 123.390 120.300 0.080 0.000 2.097 345 Y HA -0.103 4.444 4.550 -0.005 0.000 0.282 345 Y C 2.533 178.408 175.900 -0.041 0.000 1.152 345 Y CA 2.201 60.281 58.100 -0.034 0.000 1.136 345 Y CB -0.543 37.885 38.460 -0.053 0.000 0.975 345 Y HN 0.315 nan 8.280 nan 0.000 0.498 346 K N 0.608 121.057 120.400 0.082 0.000 2.063 346 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 346 K C 2.122 178.741 176.600 0.032 0.000 1.048 346 K CA 1.693 57.991 56.287 0.017 0.000 0.928 346 K CB -0.893 31.655 32.500 0.081 0.000 0.713 346 K HN 0.314 nan 8.250 nan 0.000 0.442 347 A N 0.843 123.744 122.820 0.136 0.000 1.883 347 A HA -0.146 4.170 4.320 -0.005 0.000 0.217 347 A C 2.199 179.913 177.584 0.217 0.000 1.186 347 A CA 1.807 53.977 52.037 0.222 0.000 0.624 347 A CB -0.899 18.342 19.000 0.401 0.000 0.822 347 A HN 0.402 nan 8.150 nan 0.000 0.444 348 L N -0.039 121.251 121.223 0.113 0.000 1.989 348 L HA -0.137 4.199 4.340 -0.005 0.000 0.211 348 L C 2.302 179.170 176.870 -0.003 0.000 1.071 348 L CA 1.800 56.676 54.840 0.060 0.000 0.749 348 L CB -0.404 41.557 42.059 -0.162 0.000 0.890 348 L HN 0.419 nan 8.230 nan 0.000 0.431 349 L N -0.920 120.109 121.223 -0.323 0.000 2.191 349 L HA -0.176 4.160 4.340 -0.005 0.000 0.212 349 L C 2.097 179.029 176.870 0.103 0.000 1.103 349 L CA 1.116 55.822 54.840 -0.222 0.000 0.769 349 L CB -1.012 40.793 42.059 -0.423 0.000 0.908 349 L HN 0.316 nan 8.230 nan 0.000 0.438 350 D N -0.052 120.403 120.400 0.093 0.000 2.149 350 D HA -0.109 4.527 4.640 -0.005 0.000 0.201 350 D C 2.371 178.774 176.300 0.172 0.000 0.972 350 D CA 0.811 54.894 54.000 0.139 0.000 0.835 350 D CB 0.005 40.893 40.800 0.147 0.000 0.966 350 D HN 0.030 nan 8.370 nan 0.000 0.476 351 V N 0.422 120.465 119.914 0.214 0.000 2.255 351 V HA -0.283 3.834 4.120 -0.005 0.000 0.247 351 V C 2.028 178.115 176.094 -0.012 0.000 1.051 351 V CA 1.576 63.922 62.300 0.076 0.000 1.018 351 V CB -0.695 31.155 31.823 0.045 0.000 0.641 351 V HN 0.243 nan 8.190 nan 0.000 0.445 352 Y N 0.080 120.474 120.300 0.156 0.000 2.263 352 Y HA -0.172 4.375 4.550 -0.005 0.000 0.292 352 Y C 2.575 178.525 175.900 0.083 0.000 1.130 352 Y CA 1.530 59.709 58.100 0.132 0.000 1.179 352 Y CB -0.269 38.334 38.460 0.238 0.000 0.998 352 Y HN 0.261 nan 8.280 nan 0.000 0.532 353 E N 1.016 121.368 120.200 0.254 0.000 2.118 353 E HA -0.242 4.105 4.350 -0.005 0.000 0.195 353 E C 1.979 178.623 176.600 0.074 0.000 0.992 353 E CA 1.630 58.118 56.400 0.147 0.000 0.804 353 E CB -0.164 29.613 29.700 0.129 0.000 0.741 353 E HN 0.552 nan 8.360 nan 0.000 0.458 354 E N -0.513 119.718 120.200 0.051 0.000 2.072 354 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 354 E C 2.083 178.660 176.600 -0.038 0.000 0.985 354 E CA 1.143 57.541 56.400 -0.004 0.000 0.801 354 E CB -0.145 29.537 29.700 -0.030 0.000 0.750 354 E HN 0.336 nan 8.360 nan 0.000 0.452 355 M N 0.239 119.800 119.600 -0.064 0.000 2.106 355 M HA -0.213 4.263 4.480 -0.005 0.000 0.259 355 M C 2.293 178.565 176.300 -0.047 0.000 1.068 355 M CA 1.285 56.534 55.300 -0.085 0.000 1.100 355 M CB -0.132 32.391 32.600 -0.129 0.000 1.351 355 M HN 0.096 nan 8.290 nan 0.000 0.404 356 V N -0.306 119.599 119.914 -0.015 0.000 2.343 356 V HA -0.288 3.829 4.120 -0.005 0.000 0.247 356 V C 2.173 178.254 176.094 -0.022 0.000 1.051 356 V CA 1.854 64.143 62.300 -0.018 0.000 1.036 356 V CB -0.665 31.160 31.823 0.002 0.000 0.654 356 V HN 0.451 nan 8.190 nan 0.000 0.451 357 Q N -0.300 119.490 119.800 -0.017 0.000 2.084 357 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 357 Q C 2.103 178.080 176.000 -0.038 0.000 0.978 357 Q CA 1.685 57.475 55.803 -0.023 0.000 0.844 357 Q CB -0.340 28.388 28.738 -0.016 0.000 0.898 357 Q HN 0.576 nan 8.270 nan 0.000 0.426 358 L N -1.060 120.136 121.223 -0.045 0.000 2.362 358 L HA -0.080 4.257 4.340 -0.005 0.000 0.219 358 L C 1.611 178.451 176.870 -0.051 0.000 1.134 358 L CA 0.405 55.214 54.840 -0.053 0.000 0.807 358 L CB 0.062 42.085 42.059 -0.060 0.000 0.927 358 L HN 0.080 nan 8.230 nan 0.000 0.447 359 V N -1.165 118.722 119.914 -0.045 0.000 3.645 359 V HA 0.176 4.292 4.120 -0.005 0.000 0.275 359 V C 2.251 178.327 176.094 -0.029 0.000 1.356 359 V CA 0.856 63.138 62.300 -0.029 0.000 1.051 359 V CB 0.810 32.610 31.823 -0.039 0.000 0.828 359 V HN 0.316 nan 8.190 nan 0.000 0.441 360 A N 1.311 124.107 122.820 -0.040 0.000 1.986 360 A HA -0.260 4.057 4.320 -0.005 0.000 0.220 360 A C 1.920 179.471 177.584 -0.056 0.000 1.171 360 A CA 2.082 54.100 52.037 -0.032 0.000 0.640 360 A CB -0.334 18.648 19.000 -0.029 0.000 0.811 360 A HN 0.809 nan 8.150 nan 0.000 0.451 361 E N -1.172 118.951 120.200 -0.129 0.000 2.472 361 E HA -0.163 4.183 4.350 -0.005 0.000 0.200 361 E C 0.617 177.004 176.600 -0.356 0.000 1.046 361 E CA 1.436 57.692 56.400 -0.239 0.000 0.871 361 E CB -0.464 29.045 29.700 -0.318 0.000 0.806 361 E HN 0.866 nan 8.360 nan 0.000 0.533 362 H N -0.741 118.334 119.070 0.008 0.000 2.767 362 H HA 0.321 4.874 4.556 -0.005 0.000 0.260 362 H C 0.472 175.825 175.328 0.042 0.000 1.172 362 H CA -0.262 55.800 56.048 0.022 0.000 1.048 362 H CB 1.474 31.249 29.762 0.022 0.000 1.697 362 H HN 0.272 nan 8.280 nan 0.000 0.606 363 G N 2.060 110.927 108.800 0.111 0.000 2.323 363 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.292 363 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.292 363 G C 0.785 175.776 174.900 0.151 0.000 1.040 363 G CA 0.166 45.333 45.100 0.111 0.000 0.942 363 G HN 0.502 nan 8.290 nan 0.000 0.506 364 R N -0.893 119.649 120.500 0.069 0.000 2.466 364 R HA 0.158 4.495 4.340 -0.005 0.000 0.279 364 R C 1.942 178.070 176.300 -0.287 0.000 0.976 364 R CA 0.199 56.243 56.100 -0.092 0.000 1.081 364 R CB 0.122 30.385 30.300 -0.062 0.000 1.215 364 R HN 0.446 nan 8.270 nan 0.000 0.546 365 Q N 0.573 120.308 119.800 -0.107 0.000 2.173 365 Q HA -0.234 4.103 4.340 -0.005 0.000 0.208 365 Q C 1.495 177.379 176.000 -0.193 0.000 0.989 365 Q CA 2.136 57.872 55.803 -0.111 0.000 0.872 365 Q CB -0.627 28.099 28.738 -0.019 0.000 0.909 365 Q HN 0.640 nan 8.270 nan 0.000 0.420 366 Y N -0.854 119.416 120.300 -0.051 0.000 2.497 366 Y HA -0.006 4.541 4.550 -0.005 0.000 0.292 366 Y C 1.547 177.363 175.900 -0.140 0.000 1.137 366 Y CA 0.630 58.684 58.100 -0.076 0.000 1.285 366 Y CB -0.345 38.102 38.460 -0.021 0.000 0.991 366 Y HN -0.071 nan 8.280 nan 0.000 0.556 367 R N 0.333 120.250 120.500 -0.971 0.000 2.148 367 R HA -0.029 4.307 4.340 -0.005 0.000 0.223 367 R C 2.043 178.068 176.300 -0.458 0.000 1.088 367 R CA 1.200 56.730 56.100 -0.950 0.000 0.985 367 R CB -0.300 29.527 30.300 -0.788 0.000 0.880 367 R HN 0.351 nan 8.270 nan 0.000 0.451 368 V N 0.871 120.619 119.914 -0.277 0.000 2.453 368 V HA -0.192 3.925 4.120 -0.005 0.000 0.247 368 V C 2.136 178.139 176.094 -0.152 0.000 1.048 368 V CA 1.765 63.989 62.300 -0.127 0.000 1.049 368 V CB -0.355 31.429 31.823 -0.066 0.000 0.672 368 V HN 0.232 nan 8.190 nan 0.000 0.457 369 E N -0.030 120.026 120.200 -0.240 0.000 2.110 369 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 369 E C 1.962 178.351 176.600 -0.351 0.000 0.988 369 E CA 1.660 57.851 56.400 -0.349 0.000 0.804 369 E CB -0.429 29.040 29.700 -0.385 0.000 0.745 369 E HN 0.707 nan 8.360 nan 0.000 0.458 370 Y N -0.373 119.792 120.300 -0.226 0.000 2.224 370 Y HA -0.138 4.409 4.550 -0.005 0.000 0.289 370 Y C 2.261 178.116 175.900 -0.075 0.000 1.146 370 Y CA 1.104 59.129 58.100 -0.126 0.000 1.182 370 Y CB -0.319 38.088 38.460 -0.090 0.000 0.983 370 Y HN 0.175 nan 8.280 nan 0.000 0.524 371 A N -0.060 122.808 122.820 0.080 0.000 1.897 371 A HA -0.152 4.165 4.320 -0.005 0.000 0.215 371 A C 2.175 179.738 177.584 -0.035 0.000 1.181 371 A CA 1.420 53.521 52.037 0.108 0.000 0.620 371 A CB -0.526 18.589 19.000 0.193 0.000 0.821 371 A HN 0.368 nan 8.150 nan 0.000 0.443 372 K N -0.115 120.104 120.400 -0.301 0.000 2.001 372 K HA -0.244 4.073 4.320 -0.005 0.000 0.214 372 K C 1.734 177.986 176.600 -0.581 0.000 1.050 372 K CA 1.867 57.620 56.287 -0.889 0.000 0.934 372 K CB -0.268 31.504 32.500 -1.213 0.000 0.718 372 K HN 0.398 nan 8.250 nan 0.000 0.443 373 N N 0.471 118.943 118.700 -0.381 0.000 2.137 373 N HA -0.174 4.563 4.740 -0.005 0.000 0.190 373 N C 1.537 176.962 175.510 -0.142 0.000 1.017 373 N CA 1.439 54.346 53.050 -0.239 0.000 0.859 373 N CB -0.370 38.012 38.487 -0.175 0.000 1.002 373 N HN 0.345 nan 8.380 nan 0.000 0.428 374 A N 0.294 123.060 122.820 -0.091 0.000 1.968 374 A HA -0.032 4.285 4.320 -0.005 0.000 0.217 374 A C 2.216 179.756 177.584 -0.074 0.000 1.169 374 A CA 1.090 53.091 52.037 -0.060 0.000 0.638 374 A CB -0.348 18.642 19.000 -0.017 0.000 0.812 374 A HN 0.205 nan 8.150 nan 0.000 0.446 375 M N 0.443 120.006 119.600 -0.062 0.000 2.086 375 M HA -0.036 4.441 4.480 -0.005 0.000 0.261 375 M C 1.786 178.069 176.300 -0.028 0.000 1.067 375 M CA 1.622 56.922 55.300 -0.001 0.000 1.116 375 M CB -0.721 31.937 32.600 0.097 0.000 1.348 375 M HN 0.370 nan 8.290 nan 0.000 0.407 376 I N -0.433 120.119 120.570 -0.029 0.000 2.151 376 I HA -0.344 3.822 4.170 -0.005 0.000 0.243 376 I C 2.517 178.579 176.117 -0.092 0.000 1.080 376 I CA 1.582 62.873 61.300 -0.016 0.000 1.339 376 I CB -0.631 37.355 38.000 -0.024 0.000 1.039 376 I HN 0.316 nan 8.210 nan 0.000 0.409 377 R N 1.457 121.889 120.500 -0.114 0.000 2.103 377 R HA -0.173 4.164 4.340 -0.005 0.000 0.242 377 R C 2.173 178.345 176.300 -0.214 0.000 1.142 377 R CA 1.680 57.696 56.100 -0.140 0.000 0.960 377 R CB -0.898 29.327 30.300 -0.125 0.000 0.858 377 R HN 0.370 nan 8.270 nan 0.000 0.439 378 L N -0.492 120.576 121.223 -0.258 0.000 2.046 378 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 378 L C 2.024 178.471 176.870 -0.705 0.000 1.077 378 L CA 1.811 56.376 54.840 -0.458 0.000 0.747 378 L CB -0.653 41.158 42.059 -0.413 0.000 0.896 378 L HN 0.413 nan 8.230 nan 0.000 0.432 379 A N -0.860 121.686 122.820 -0.457 0.000 2.015 379 A HA -0.241 4.075 4.320 -0.005 0.000 0.219 379 A C 2.040 179.440 177.584 -0.306 0.000 1.163 379 A CA 1.335 53.132 52.037 -0.399 0.000 0.646 379 A CB -0.362 18.579 19.000 -0.097 0.000 0.806 379 A HN 0.592 nan 8.150 nan 0.000 0.448 380 Q N -0.035 119.634 119.800 -0.219 0.000 2.167 380 Q HA -0.122 4.215 4.340 -0.005 0.000 0.202 380 Q C 2.330 178.218 176.000 -0.188 0.000 0.970 380 Q CA 1.714 57.430 55.803 -0.145 0.000 0.855 380 Q CB -0.172 28.499 28.738 -0.111 0.000 0.911 380 Q HN 0.846 nan 8.270 nan 0.000 0.438 381 S N -0.861 114.677 115.700 -0.270 0.000 2.496 381 S HA -0.060 4.407 4.470 -0.005 0.000 0.224 381 S C 1.491 175.972 174.600 -0.197 0.000 0.996 381 S CA 0.236 58.285 58.200 -0.253 0.000 0.927 381 S CB -0.169 62.876 63.200 -0.257 0.000 0.774 381 S HN 0.272 nan 8.310 nan 0.000 0.524 382 Y N 1.681 121.746 120.300 -0.392 0.000 2.220 382 Y HA 0.212 4.758 4.550 -0.005 0.000 0.291 382 Y C 2.320 178.023 175.900 -0.328 0.000 1.129 382 Y CA -0.346 57.442 58.100 -0.519 0.000 1.161 382 Y CB -1.015 36.761 38.460 -1.141 0.000 0.997 382 Y HN 0.252 nan 8.280 nan 0.000 0.522 383 L N -0.738 120.449 121.223 -0.060 0.000 2.051 383 L HA -0.261 4.075 4.340 -0.005 0.000 0.214 383 L C 2.097 179.007 176.870 0.066 0.000 1.076 383 L CA 1.606 56.564 54.840 0.196 0.000 0.758 383 L CB -0.442 41.704 42.059 0.145 0.000 0.890 383 L HN 0.087 nan 8.230 nan 0.000 0.433 384 V N -0.439 119.383 119.914 -0.154 0.000 2.346 384 V HA -0.256 3.861 4.120 -0.005 0.000 0.244 384 V C 2.401 178.058 176.094 -0.728 0.000 1.037 384 V CA 1.794 63.835 62.300 -0.431 0.000 1.029 384 V CB -0.449 31.048 31.823 -0.544 0.000 0.663 384 V HN 0.510 nan 8.190 nan 0.000 0.454 385 E N 0.561 120.439 120.200 -0.537 0.000 2.114 385 E HA -0.303 4.044 4.350 -0.005 0.000 0.199 385 E C 2.199 178.747 176.600 -0.088 0.000 1.008 385 E CA 1.731 57.919 56.400 -0.355 0.000 0.810 385 E CB -0.226 29.393 29.700 -0.135 0.000 0.739 385 E HN 0.561 nan 8.360 nan 0.000 0.456 386 A N 1.491 124.328 122.820 0.028 0.000 1.902 386 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 386 A C 2.127 179.802 177.584 0.151 0.000 1.181 386 A CA 1.887 54.023 52.037 0.165 0.000 0.623 386 A CB -0.590 18.598 19.000 0.313 0.000 0.818 386 A HN 0.283 nan 8.150 nan 0.000 0.443 387 K N -1.512 118.937 120.400 0.081 0.000 2.152 387 K HA -0.209 4.107 4.320 -0.005 0.000 0.206 387 K C 1.713 178.395 176.600 0.138 0.000 1.048 387 K CA 1.705 57.923 56.287 -0.115 0.000 0.933 387 K CB -0.265 32.087 32.500 -0.246 0.000 0.721 387 K HN 0.621 nan 8.250 nan 0.000 0.447 388 W N 0.990 122.315 121.300 0.043 0.000 2.388 388 W HA -0.079 4.578 4.660 -0.006 0.000 0.294 388 W C 2.548 179.137 176.519 0.117 0.000 1.212 388 W CA 1.685 59.105 57.345 0.124 0.000 1.271 388 W CB -1.279 28.284 29.460 0.172 0.000 1.126 388 W HN 0.340 nan 8.180 nan 0.000 0.535 389 T N -2.093 112.646 114.554 0.310 0.000 2.937 389 T HA -0.029 4.318 4.350 -0.005 0.000 0.260 389 T C 1.939 176.732 174.700 0.154 0.000 1.051 389 T CA 0.874 63.102 62.100 0.214 0.000 1.141 389 T CB -0.661 68.314 68.868 0.178 0.000 0.879 389 T HN 0.072 nan 8.240 nan 0.000 0.459 390 L N 0.307 121.609 121.223 0.132 0.000 2.313 390 L HA 0.162 4.499 4.340 -0.005 0.000 0.214 390 L C 2.466 179.375 176.870 0.064 0.000 1.119 390 L CA 0.919 55.816 54.840 0.095 0.000 0.809 390 L CB -0.452 41.667 42.059 0.100 0.000 0.933 390 L HN 0.351 nan 8.230 nan 0.000 0.449 391 Q N -0.468 119.370 119.800 0.063 0.000 2.219 391 Q HA 0.100 4.437 4.340 -0.005 0.000 0.209 391 Q C -0.300 175.770 176.000 0.117 0.000 0.854 391 Q CA -0.274 55.560 55.803 0.051 0.000 0.960 391 Q CB 0.392 29.113 28.738 -0.028 0.000 1.116 391 Q HN 0.340 nan 8.270 nan 0.000 0.500 392 N N 1.587 120.369 118.700 0.136 0.000 2.724 392 N HA -0.266 4.471 4.740 -0.005 0.000 0.293 392 N C -1.477 174.121 175.510 0.146 0.000 1.090 392 N CA 0.347 53.475 53.050 0.131 0.000 0.793 392 N CB -0.425 38.112 38.487 0.084 0.000 0.958 392 N HN 0.372 nan 8.380 nan 0.000 0.575 393 Y N 1.880 122.192 120.300 0.018 0.000 2.326 393 Y HA 0.439 4.986 4.550 -0.005 0.000 0.331 393 Y C -0.453 175.363 175.900 -0.139 0.000 0.962 393 Y CA -1.421 56.653 58.100 -0.044 0.000 1.167 393 Y CB 0.832 39.281 38.460 -0.018 0.000 1.148 393 Y HN 0.085 nan 8.280 nan 0.000 0.463 394 K N 8.678 128.760 120.400 -0.530 0.000 2.349 394 K HA 0.385 4.701 4.320 -0.005 0.000 0.289 394 K C -2.819 173.297 176.600 -0.806 0.000 1.064 394 K CA -2.047 53.952 56.287 -0.480 0.000 0.947 394 K CB 0.528 32.851 32.500 -0.295 0.000 1.007 394 K HN 0.413 nan 8.250 nan 0.000 0.478 395 P HA 0.109 nan 4.420 nan 0.000 0.278 395 P C -0.733 176.401 177.300 -0.276 0.000 1.238 395 P CA -0.572 62.194 63.100 -0.556 0.000 0.794 395 P CB 1.235 32.469 31.700 -0.778 0.000 0.955 396 S N 2.183 117.793 115.700 -0.150 0.000 2.612 396 S HA 0.029 4.495 4.470 -0.005 0.000 0.253 396 S C 1.014 175.664 174.600 0.084 0.000 1.346 396 S CA -0.175 58.008 58.200 -0.028 0.000 0.976 396 S CB -0.297 62.913 63.200 0.016 0.000 0.949 396 S HN 0.436 nan 8.310 nan 0.000 0.584 397 F N 1.677 121.609 119.950 -0.029 0.000 2.113 397 F HA -0.053 4.471 4.527 -0.006 0.000 0.297 397 F C 2.576 178.463 175.800 0.145 0.000 1.103 397 F CA 1.896 59.914 58.000 0.031 0.000 1.248 397 F CB -0.238 38.763 39.000 0.001 0.000 0.999 397 F HN 0.876 nan 8.300 nan 0.000 0.475 398 E N -0.509 119.728 120.200 0.060 0.000 2.371 398 E HA -0.161 4.185 4.350 -0.005 0.000 0.194 398 E C 1.803 178.433 176.600 0.051 0.000 1.012 398 E CA 0.828 57.218 56.400 -0.017 0.000 0.860 398 E CB -0.527 29.207 29.700 0.056 0.000 0.811 398 E HN 0.554 nan 8.360 nan 0.000 0.502 399 E N 0.552 120.813 120.200 0.101 0.000 2.085 399 E HA -0.189 4.157 4.350 -0.005 0.000 0.194 399 E C 1.549 178.299 176.600 0.249 0.000 0.994 399 E CA 1.340 57.841 56.400 0.169 0.000 0.801 399 E CB -0.129 29.656 29.700 0.142 0.000 0.743 399 E HN 0.384 nan 8.360 nan 0.000 0.453 400 F N 1.031 120.987 119.950 0.010 0.000 2.098 400 F HA -0.075 4.449 4.527 -0.006 0.000 0.294 400 F C 2.262 178.093 175.800 0.051 0.000 1.107 400 F CA 1.317 59.367 58.000 0.083 0.000 1.234 400 F CB 0.013 38.986 39.000 -0.045 0.000 1.002 400 F HN -0.185 nan 8.300 nan 0.000 0.472 401 K N 0.351 120.852 120.400 0.168 0.000 2.077 401 K HA -0.284 4.033 4.320 -0.005 0.000 0.213 401 K C 2.098 178.701 176.600 0.005 0.000 1.051 401 K CA 1.642 57.931 56.287 0.004 0.000 0.929 401 K CB -0.527 31.843 32.500 -0.217 0.000 0.715 401 K HN 0.383 nan 8.250 nan 0.000 0.451 402 A N 0.273 123.107 122.820 0.024 0.000 2.067 402 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 402 A C 1.333 178.906 177.584 -0.017 0.000 1.158 402 A CA 1.673 53.715 52.037 0.009 0.000 0.661 402 A CB -0.260 18.762 19.000 0.036 0.000 0.801 402 A HN 0.442 nan 8.150 nan 0.000 0.452 403 N N -1.605 117.086 118.700 -0.015 0.000 2.184 403 N HA 0.340 5.077 4.740 -0.005 0.000 0.206 403 N C 1.352 176.749 175.510 -0.188 0.000 1.151 403 N CA 0.576 53.567 53.050 -0.098 0.000 0.878 403 N CB 0.379 38.811 38.487 -0.091 0.000 1.014 403 N HN 0.377 nan 8.380 nan 0.000 0.512 404 A N 0.360 123.069 122.820 -0.186 0.000 1.911 404 A HA 0.132 4.448 4.320 -0.005 0.000 0.212 404 A C 1.851 179.366 177.584 -0.115 0.000 1.189 404 A CA 0.480 52.395 52.037 -0.202 0.000 0.639 404 A CB -0.383 18.500 19.000 -0.196 0.000 0.839 404 A HN 0.134 nan 8.150 nan 0.000 0.449 405 L N -0.353 120.807 121.223 -0.105 0.000 2.079 405 L HA -0.100 4.237 4.340 -0.005 0.000 0.210 405 L C -0.843 175.938 176.870 -0.148 0.000 1.081 405 L CA 1.256 56.017 54.840 -0.132 0.000 0.752 405 L CB -1.389 40.581 42.059 -0.148 0.000 0.896 405 L HN 0.276 nan 8.230 nan 0.000 0.433 406 P HA -0.007 nan 4.420 nan 0.000 0.255 406 P C 1.014 178.210 177.300 -0.173 0.000 1.301 406 P CA 0.628 63.632 63.100 -0.160 0.000 0.817 406 P CB -0.178 31.427 31.700 -0.159 0.000 1.259 407 T N -5.823 108.649 114.554 -0.136 0.000 3.107 407 T HA 0.019 4.366 4.350 -0.005 0.000 0.249 407 T C 1.564 176.234 174.700 -0.051 0.000 1.096 407 T CA 0.018 62.078 62.100 -0.067 0.000 1.012 407 T CB -1.237 67.640 68.868 0.015 0.000 0.977 407 T HN 0.051 nan 8.240 nan 0.000 0.527 408 c N 0.872 119.392 118.600 -0.132 0.000 2.486 408 c HA 0.463 5.030 4.570 -0.005 0.000 0.279 408 c C 2.592 176.591 174.090 -0.152 0.000 1.302 408 c CA 1.010 57.215 56.329 -0.205 0.000 1.720 408 c CB -1.264 41.058 42.510 -0.314 0.000 2.030 408 c HN 0.883 nan 8.230 nan 0.000 0.490 409 G N -1.245 107.498 108.800 -0.096 0.000 2.148 409 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.254 409 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.254 409 G C 0.474 175.441 174.900 0.112 0.000 0.981 409 G CA 0.709 45.795 45.100 -0.023 0.000 0.670 409 G HN 0.507 nan 8.290 nan 0.000 0.528 410 Y N 0.062 120.252 120.300 -0.183 0.000 2.395 410 Y HA 0.329 4.875 4.550 -0.005 0.000 0.293 410 Y C 2.949 178.723 175.900 -0.209 0.000 1.123 410 Y CA 1.014 58.992 58.100 -0.203 0.000 1.227 410 Y CB -0.739 37.594 38.460 -0.212 0.000 1.012 410 Y HN 0.424 nan 8.280 nan 0.000 0.552 411 A N -0.195 122.606 122.820 -0.032 0.000 1.898 411 A HA -0.190 4.127 4.320 -0.005 0.000 0.216 411 A C 2.400 179.907 177.584 -0.127 0.000 1.181 411 A CA 1.571 53.541 52.037 -0.112 0.000 0.620 411 A CB -0.683 18.245 19.000 -0.119 0.000 0.819 411 A HN 0.331 nan 8.150 nan 0.000 0.442 412 M N -0.274 119.272 119.600 -0.091 0.000 2.108 412 M HA -0.121 4.356 4.480 -0.005 0.000 0.261 412 M C 1.926 178.158 176.300 -0.113 0.000 1.066 412 M CA 1.722 56.977 55.300 -0.074 0.000 1.107 412 M CB -0.652 31.922 32.600 -0.043 0.000 1.356 412 M HN 0.445 nan 8.290 nan 0.000 0.406 413 L N -0.542 120.591 121.223 -0.150 0.000 2.131 413 L HA -0.068 4.268 4.340 -0.005 0.000 0.206 413 L C 2.709 179.350 176.870 -0.383 0.000 1.087 413 L CA 0.809 55.511 54.840 -0.231 0.000 0.767 413 L CB -1.026 40.880 42.059 -0.255 0.000 0.917 413 L HN 0.282 nan 8.230 nan 0.000 0.441 414 A N 0.983 123.543 122.820 -0.434 0.000 1.841 414 A HA -0.218 4.098 4.320 -0.005 0.000 0.216 414 A C 2.228 179.175 177.584 -1.063 0.000 1.199 414 A CA 1.783 53.426 52.037 -0.656 0.000 0.621 414 A CB -0.874 17.841 19.000 -0.474 0.000 0.835 414 A HN 0.287 nan 8.150 nan 0.000 0.445 415 I N -0.267 119.879 120.570 -0.707 0.000 2.143 415 I HA -0.326 3.841 4.170 -0.005 0.000 0.245 415 I C 2.529 178.467 176.117 -0.297 0.000 1.068 415 I CA 2.080 63.084 61.300 -0.494 0.000 1.326 415 I CB -0.729 37.245 38.000 -0.044 0.000 1.028 415 I HN 0.309 nan 8.210 nan 0.000 0.412 416 T N -0.186 114.248 114.554 -0.200 0.000 2.915 416 T HA -0.121 4.226 4.350 -0.005 0.000 0.269 416 T C 2.015 176.652 174.700 -0.104 0.000 1.071 416 T CA 1.421 63.487 62.100 -0.057 0.000 1.132 416 T CB -0.261 68.587 68.868 -0.034 0.000 0.878 416 T HN 0.580 nan 8.240 nan 0.000 0.479 417 S N 1.305 116.817 115.700 -0.312 0.000 2.423 417 S HA -0.045 4.422 4.470 -0.005 0.000 0.231 417 S C 1.789 176.381 174.600 -0.014 0.000 1.014 417 S CA 0.693 58.740 58.200 -0.254 0.000 0.965 417 S CB -1.030 61.828 63.200 -0.570 0.000 0.785 417 S HN 0.622 nan 8.310 nan 0.000 0.495 418 F N 1.364 121.303 119.950 -0.018 0.000 2.365 418 F HA 0.021 4.544 4.527 -0.006 0.000 0.300 418 F C 2.425 178.325 175.800 0.167 0.000 1.090 418 F CA 0.207 58.199 58.000 -0.013 0.000 1.408 418 F CB -0.351 38.481 39.000 -0.280 0.000 1.060 418 F HN 0.111 nan 8.300 nan 0.000 0.534 419 V N 0.038 120.167 119.914 0.359 0.000 2.469 419 V HA -0.253 3.864 4.120 -0.005 0.000 0.251 419 V C 2.171 178.363 176.094 0.163 0.000 1.064 419 V CA 2.007 64.466 62.300 0.265 0.000 1.066 419 V CB -1.054 30.837 31.823 0.114 0.000 0.667 419 V HN 0.463 nan 8.190 nan 0.000 0.461 420 G N -1.663 107.232 108.800 0.157 0.000 3.690 420 G HA2 0.428 4.385 3.960 -0.005 0.000 0.283 420 G HA3 0.428 4.385 3.960 -0.005 0.000 0.283 420 G C 0.256 175.246 174.900 0.150 0.000 1.057 420 G CA -0.366 44.800 45.100 0.109 0.000 0.821 420 G HN 0.303 nan 8.290 nan 0.000 0.526 421 M N -0.106 119.620 119.600 0.209 0.000 2.336 421 M HA 0.528 5.004 4.480 -0.005 0.000 0.256 421 M C 1.320 177.709 176.300 0.150 0.000 1.176 421 M CA -0.372 55.081 55.300 0.255 0.000 0.948 421 M CB 0.954 33.704 32.600 0.250 0.000 1.393 421 M HN 0.091 nan 8.290 nan 0.000 0.528 422 G N -0.794 108.074 108.800 0.113 0.000 2.630 422 G HA2 0.114 4.071 3.960 -0.005 0.000 0.223 422 G HA3 0.114 4.071 3.960 -0.005 0.000 0.223 422 G C 0.070 174.977 174.900 0.012 0.000 1.434 422 G CA -0.344 44.770 45.100 0.023 0.000 1.057 422 G HN 0.717 nan 8.290 nan 0.000 0.570 423 D N -0.573 119.811 120.400 -0.027 0.000 2.311 423 D HA -0.125 4.512 4.640 -0.005 0.000 0.212 423 D C 2.155 178.436 176.300 -0.031 0.000 0.972 423 D CA 0.312 54.299 54.000 -0.022 0.000 0.887 423 D CB 0.029 40.802 40.800 -0.044 0.000 0.915 423 D HN 0.139 nan 8.370 nan 0.000 0.497 424 I N 0.492 121.037 120.570 -0.042 0.000 2.657 424 I HA -0.148 4.019 4.170 -0.005 0.000 0.261 424 I C 0.369 176.408 176.117 -0.130 0.000 1.212 424 I CA 0.623 61.875 61.300 -0.081 0.000 1.453 424 I CB 0.176 38.129 38.000 -0.077 0.000 1.092 424 I HN -0.298 nan 8.210 nan 0.000 0.452 425 V N -0.035 119.825 119.914 -0.089 0.000 2.547 425 V HA 0.510 4.627 4.120 -0.005 0.000 0.299 425 V C 0.150 176.252 176.094 0.013 0.000 1.040 425 V CA -0.304 61.916 62.300 -0.133 0.000 0.913 425 V CB 1.609 33.363 31.823 -0.114 0.000 0.992 425 V HN 0.223 nan 8.190 nan 0.000 0.449 426 T N 4.859 119.415 114.554 0.003 0.000 2.843 426 T HA 0.425 4.771 4.350 -0.005 0.000 0.302 426 T C -2.318 172.487 174.700 0.174 0.000 1.232 426 T CA -1.221 60.930 62.100 0.085 0.000 1.009 426 T CB 2.234 71.076 68.868 -0.045 0.000 1.254 426 T HN 0.353 nan 8.240 nan 0.000 0.504 427 P HA -0.037 nan 4.420 nan 0.000 0.218 427 P C 0.867 178.217 177.300 0.083 0.000 1.148 427 P CA 1.060 64.216 63.100 0.094 0.000 0.822 427 P CB 0.236 31.822 31.700 -0.190 0.000 0.784 428 E N -1.397 118.801 120.200 -0.004 0.000 2.204 428 E HA -0.125 4.221 4.350 -0.005 0.000 0.195 428 E C 1.881 178.440 176.600 -0.068 0.000 0.990 428 E CA 1.399 57.780 56.400 -0.032 0.000 0.821 428 E CB -1.316 28.340 29.700 -0.072 0.000 0.750 428 E HN 0.251 nan 8.360 nan 0.000 0.477 429 T N 0.122 114.580 114.554 -0.160 0.000 2.708 429 T HA -0.113 4.234 4.350 -0.005 0.000 0.266 429 T C 1.323 175.851 174.700 -0.286 0.000 1.037 429 T CA 1.077 62.956 62.100 -0.368 0.000 1.146 429 T CB -0.374 68.090 68.868 -0.673 0.000 0.865 429 T HN 0.132 nan 8.240 nan 0.000 0.435 430 F N 1.145 120.987 119.950 -0.180 0.000 2.365 430 F HA 0.134 4.658 4.527 -0.005 0.000 0.300 430 F C 2.315 177.888 175.800 -0.378 0.000 1.090 430 F CA 0.599 58.354 58.000 -0.407 0.000 1.408 430 F CB -0.228 38.118 39.000 -1.089 0.000 1.060 430 F HN -0.002 nan 8.300 nan 0.000 0.534 431 K N -0.804 119.577 120.400 -0.032 0.000 2.217 431 K HA -0.160 4.157 4.320 -0.005 0.000 0.202 431 K C 1.830 178.491 176.600 0.103 0.000 1.051 431 K CA 1.034 57.355 56.287 0.057 0.000 0.952 431 K CB -0.338 32.211 32.500 0.081 0.000 0.736 431 K HN 0.411 nan 8.250 nan 0.000 0.453 432 W N 0.348 121.584 121.300 -0.107 0.000 2.443 432 W HA -0.020 4.636 4.660 -0.006 0.000 0.296 432 W C 1.768 178.237 176.519 -0.082 0.000 1.202 432 W CA 1.422 58.705 57.345 -0.104 0.000 1.312 432 W CB -0.256 29.113 29.460 -0.151 0.000 1.120 432 W HN 0.013 nan 8.180 nan 0.000 0.536 433 A N 0.993 123.844 122.820 0.053 0.000 1.933 433 A HA -0.050 4.266 4.320 -0.005 0.000 0.218 433 A C 2.076 179.556 177.584 -0.174 0.000 1.175 433 A CA 2.254 54.187 52.037 -0.173 0.000 0.628 433 A CB -1.456 17.661 19.000 0.194 0.000 0.814 433 A HN 0.447 nan 8.150 nan 0.000 0.444 434 A N 0.124 122.919 122.820 -0.041 0.000 2.015 434 A HA -0.022 4.295 4.320 -0.005 0.000 0.219 434 A C 2.316 179.855 177.584 -0.075 0.000 1.163 434 A CA 1.889 53.926 52.037 -0.001 0.000 0.646 434 A CB -0.759 18.320 19.000 0.133 0.000 0.806 434 A HN 1.025 nan 8.150 nan 0.000 0.448 435 S N -1.206 114.418 115.700 -0.127 0.000 2.607 435 S HA 0.091 4.558 4.470 -0.005 0.000 0.224 435 S C 0.240 174.713 174.600 -0.211 0.000 0.969 435 S CA 0.812 58.928 58.200 -0.139 0.000 0.927 435 S CB -0.444 62.685 63.200 -0.119 0.000 0.772 435 S HN 0.513 nan 8.310 nan 0.000 0.533 436 D N 1.101 121.332 120.400 -0.282 0.000 2.897 436 D HA -0.067 4.570 4.640 -0.005 0.000 0.250 436 D C -2.719 173.359 176.300 -0.370 0.000 1.086 436 D CA 0.359 54.181 54.000 -0.297 0.000 0.799 436 D CB -0.779 39.902 40.800 -0.198 0.000 1.043 436 D HN 0.364 nan 8.370 nan 0.000 0.427 437 P HA 0.176 nan 4.420 nan 0.000 0.276 437 P C 0.634 177.730 177.300 -0.340 0.000 1.252 437 P CA -0.494 62.255 63.100 -0.586 0.000 0.802 437 P CB 0.744 31.676 31.700 -1.280 0.000 1.035 438 K N 0.517 120.808 120.400 -0.183 0.000 2.152 438 K HA -0.081 4.235 4.320 -0.005 0.000 0.206 438 K C 1.792 178.317 176.600 -0.126 0.000 1.048 438 K CA 1.187 57.402 56.287 -0.120 0.000 0.933 438 K CB -0.803 31.665 32.500 -0.053 0.000 0.721 438 K HN 0.368 nan 8.250 nan 0.000 0.447 439 I N 0.367 120.871 120.570 -0.110 0.000 2.439 439 I HA -0.165 4.002 4.170 -0.005 0.000 0.251 439 I C 1.596 177.627 176.117 -0.144 0.000 1.139 439 I CA 1.027 62.268 61.300 -0.098 0.000 1.438 439 I CB 0.146 38.122 38.000 -0.040 0.000 1.085 439 I HN 0.108 nan 8.210 nan 0.000 0.427 440 I N 0.165 120.608 120.570 -0.212 0.000 2.353 440 I HA -0.270 3.897 4.170 -0.005 0.000 0.248 440 I C 2.380 178.383 176.117 -0.191 0.000 1.119 440 I CA 1.040 62.215 61.300 -0.208 0.000 1.417 440 I CB -0.622 37.215 38.000 -0.272 0.000 1.078 440 I HN 0.331 nan 8.210 nan 0.000 0.421 441 Q N 1.197 120.874 119.800 -0.205 0.000 2.002 441 Q HA -0.222 4.115 4.340 -0.005 0.000 0.204 441 Q C 2.558 178.437 176.000 -0.202 0.000 0.988 441 Q CA 2.092 57.779 55.803 -0.194 0.000 0.843 441 Q CB -0.383 28.250 28.738 -0.175 0.000 0.908 441 Q HN 0.560 nan 8.270 nan 0.000 0.420 442 A N 1.234 123.943 122.820 -0.184 0.000 1.903 442 A HA -0.286 4.031 4.320 -0.005 0.000 0.219 442 A C 2.276 179.705 177.584 -0.257 0.000 1.191 442 A CA 2.347 54.260 52.037 -0.207 0.000 0.638 442 A CB -0.934 17.960 19.000 -0.176 0.000 0.823 442 A HN 0.523 nan 8.150 nan 0.000 0.451 443 S N -1.392 114.179 115.700 -0.215 0.000 2.423 443 S HA -0.113 4.354 4.470 -0.005 0.000 0.231 443 S C 1.802 176.335 174.600 -0.111 0.000 1.014 443 S CA 1.695 59.800 58.200 -0.159 0.000 0.965 443 S CB -0.977 62.179 63.200 -0.073 0.000 0.785 443 S HN 0.527 nan 8.310 nan 0.000 0.495 444 T N 3.419 117.874 114.554 -0.165 0.000 2.701 444 T HA 0.068 4.415 4.350 -0.005 0.000 0.263 444 T C 1.774 176.275 174.700 -0.331 0.000 1.040 444 T CA 1.239 63.197 62.100 -0.237 0.000 1.147 444 T CB -0.392 68.351 68.868 -0.208 0.000 0.865 444 T HN 0.236 nan 8.240 nan 0.000 0.426 445 I N 1.517 121.856 120.570 -0.385 0.000 2.091 445 I HA -0.215 3.952 4.170 -0.005 0.000 0.240 445 I C 2.433 178.280 176.117 -0.450 0.000 1.046 445 I CA 1.672 62.618 61.300 -0.589 0.000 1.306 445 I CB -1.289 36.387 38.000 -0.540 0.000 1.018 445 I HN 0.295 nan 8.210 nan 0.000 0.404 446 I N 0.150 120.537 120.570 -0.304 0.000 2.163 446 I HA -0.388 3.779 4.170 -0.005 0.000 0.243 446 I C 3.018 179.051 176.117 -0.140 0.000 1.085 446 I CA 1.542 62.737 61.300 -0.176 0.000 1.347 446 I CB -0.455 37.393 38.000 -0.253 0.000 1.044 446 I HN 0.434 nan 8.210 nan 0.000 0.408 447 c N 1.205 119.634 118.600 -0.286 0.000 2.455 447 c HA -0.197 4.370 4.570 -0.005 0.000 0.281 447 c C 3.079 177.002 174.090 -0.278 0.000 1.237 447 c CA 1.344 57.394 56.329 -0.464 0.000 1.726 447 c CB -0.753 41.129 42.510 -1.046 0.000 2.068 447 c HN 0.446 nan 8.230 nan 0.000 0.466 448 R N 0.321 120.689 120.500 -0.219 0.000 2.103 448 R HA -0.098 4.239 4.340 -0.005 0.000 0.242 448 R C 1.858 178.333 176.300 0.292 0.000 1.142 448 R CA 2.103 58.204 56.100 0.001 0.000 0.960 448 R CB -1.385 28.920 30.300 0.008 0.000 0.858 448 R HN 0.587 nan 8.270 nan 0.000 0.439 449 F N -0.506 119.392 119.950 -0.086 0.000 2.367 449 F HA 0.075 4.599 4.527 -0.006 0.000 0.298 449 F C 2.097 177.984 175.800 0.146 0.000 1.094 449 F CA 0.704 58.711 58.000 0.011 0.000 1.409 449 F CB -0.464 38.468 39.000 -0.113 0.000 1.064 449 F HN 0.019 nan 8.300 nan 0.000 0.528 450 M N -0.812 118.938 119.600 0.250 0.000 2.334 450 M HA -0.106 4.371 4.480 -0.005 0.000 0.266 450 M C 1.675 178.087 176.300 0.186 0.000 1.082 450 M CA 1.307 56.735 55.300 0.214 0.000 1.141 450 M CB -0.495 32.213 32.600 0.181 0.000 1.380 450 M HN -0.027 nan 8.290 nan 0.000 0.440 451 D N 0.770 121.223 120.400 0.089 0.000 2.219 451 D HA -0.158 4.478 4.640 -0.005 0.000 0.205 451 D C 1.447 177.855 176.300 0.179 0.000 0.970 451 D CA 1.202 55.250 54.000 0.079 0.000 0.851 451 D CB 0.177 40.923 40.800 -0.091 0.000 0.943 451 D HN 0.183 nan 8.370 nan 0.000 0.488 452 D N -0.584 119.947 120.400 0.218 0.000 2.106 452 D HA -0.085 4.552 4.640 -0.005 0.000 0.203 452 D C 2.366 178.793 176.300 0.211 0.000 0.977 452 D CA 0.681 54.826 54.000 0.242 0.000 0.844 452 D CB -0.482 40.514 40.800 0.327 0.000 1.002 452 D HN 0.076 nan 8.370 nan 0.000 0.461 453 V N 2.015 122.048 119.914 0.198 0.000 2.250 453 V HA -0.319 3.797 4.120 -0.005 0.000 0.250 453 V C 2.577 178.716 176.094 0.076 0.000 1.060 453 V CA 2.229 64.575 62.300 0.077 0.000 1.030 453 V CB -0.942 30.892 31.823 0.019 0.000 0.643 453 V HN 0.211 nan 8.190 nan 0.000 0.445 454 A N -1.128 121.791 122.820 0.165 0.000 1.972 454 A HA -0.238 4.078 4.320 -0.005 0.000 0.219 454 A C 2.189 179.912 177.584 0.230 0.000 1.169 454 A CA 1.930 54.108 52.037 0.235 0.000 0.635 454 A CB -0.390 18.782 19.000 0.287 0.000 0.810 454 A HN 0.677 nan 8.150 nan 0.000 0.446 455 E N -1.546 118.778 120.200 0.207 0.000 2.021 455 E HA -0.147 4.199 4.350 -0.005 0.000 0.189 455 E C 2.057 178.765 176.600 0.179 0.000 0.980 455 E CA 0.778 57.288 56.400 0.182 0.000 0.803 455 E CB -0.422 29.389 29.700 0.185 0.000 0.766 455 E HN 0.796 nan 8.360 nan 0.000 0.449 456 H N 1.529 120.661 119.070 0.104 0.000 2.265 456 H HA -0.166 4.387 4.556 -0.005 0.000 0.295 456 H C 2.295 177.671 175.328 0.078 0.000 1.084 456 H CA 2.153 58.263 56.048 0.102 0.000 1.261 456 H CB 0.144 29.991 29.762 0.142 0.000 1.360 456 H HN -0.024 nan 8.280 nan 0.000 0.487 457 K N -0.344 120.106 120.400 0.083 0.000 1.977 457 K HA -0.153 4.164 4.320 -0.005 0.000 0.218 457 K C 0.452 176.851 176.600 -0.334 0.000 1.051 457 K CA 1.574 57.735 56.287 -0.210 0.000 0.953 457 K CB -0.132 32.067 32.500 -0.502 0.000 0.727 457 K HN 0.007 nan 8.250 nan 0.000 0.445 466 C N 1.685 121.124 119.300 0.232 0.000 1.810 466 C HA -0.009 4.448 4.460 -0.005 0.000 0.195 466 C C 0.418 175.608 174.990 0.333 0.000 1.005 466 C CA 1.069 60.287 59.018 0.334 0.000 3.175 466 C CB -1.951 26.035 27.740 0.411 0.000 1.828 466 C HN 0.473 nan 8.230 nan 0.000 0.229 467 S N 2.642 118.516 115.700 0.289 0.000 2.561 467 S HA 0.717 5.184 4.470 -0.005 0.000 0.303 467 S C 0.550 175.244 174.600 0.157 0.000 1.110 467 S CA 0.111 58.445 58.200 0.223 0.000 1.034 467 S CB 1.795 65.076 63.200 0.134 0.000 1.010 467 S HN 1.494 nan 8.310 nan 0.000 0.482 468 A N 5.440 128.419 122.820 0.266 0.000 1.930 468 A HA 0.075 4.392 4.320 -0.005 0.000 0.217 468 A C 1.887 179.489 177.584 0.029 0.000 1.175 468 A CA 1.007 53.170 52.037 0.210 0.000 0.627 468 A CB -0.578 18.726 19.000 0.506 0.000 0.815 468 A HN 0.815 nan 8.150 nan 0.000 0.443 469 I N -0.284 120.175 120.570 -0.184 0.000 2.163 469 I HA -0.165 4.002 4.170 -0.005 0.000 0.240 469 I C 2.428 178.333 176.117 -0.353 0.000 1.081 469 I CA 1.760 62.758 61.300 -0.503 0.000 1.353 469 I CB -1.390 36.175 38.000 -0.725 0.000 1.054 469 I HN 0.343 nan 8.210 nan 0.000 0.407 470 E N 0.451 120.461 120.200 -0.317 0.000 2.114 470 E HA -0.273 4.074 4.350 -0.005 0.000 0.199 470 E C 2.452 178.963 176.600 -0.148 0.000 1.008 470 E CA 1.659 57.943 56.400 -0.193 0.000 0.810 470 E CB -0.539 29.119 29.700 -0.069 0.000 0.739 470 E HN 0.500 nan 8.360 nan 0.000 0.456 471 C N -0.720 118.475 119.300 -0.176 0.000 2.446 471 C HA -0.089 4.367 4.460 -0.005 0.000 0.277 471 C C 2.512 177.487 174.990 -0.025 0.000 1.275 471 C CA 0.881 59.788 59.018 -0.186 0.000 1.727 471 C CB -1.352 26.063 27.740 -0.542 0.000 2.010 471 C HN 0.624 nan 8.230 nan 0.000 0.486 472 Y N 1.377 121.644 120.300 -0.055 0.000 2.165 472 Y HA -0.192 4.355 4.550 -0.005 0.000 0.286 472 Y C 2.348 178.209 175.900 -0.064 0.000 1.155 472 Y CA 2.295 60.405 58.100 0.016 0.000 1.164 472 Y CB -0.438 38.043 38.460 0.034 0.000 0.978 472 Y HN 0.321 nan 8.280 nan 0.000 0.513 473 M N -0.351 119.220 119.600 -0.047 0.000 2.065 473 M HA -0.274 4.203 4.480 -0.005 0.000 0.259 473 M C 2.040 178.256 176.300 -0.141 0.000 1.069 473 M CA 2.139 57.374 55.300 -0.108 0.000 1.110 473 M CB -0.513 32.009 32.600 -0.130 0.000 1.328 473 M HN 0.255 nan 8.290 nan 0.000 0.405 474 E N 0.067 120.183 120.200 -0.141 0.000 2.077 474 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 474 E C 1.931 178.399 176.600 -0.220 0.000 0.989 474 E CA 1.426 57.733 56.400 -0.154 0.000 0.800 474 E CB -0.176 29.443 29.700 -0.136 0.000 0.746 474 E HN 0.425 nan 8.360 nan 0.000 0.452 475 E N 0.007 120.032 120.200 -0.292 0.000 2.152 475 E HA -0.138 4.209 4.350 -0.005 0.000 0.192 475 E C 0.789 176.986 176.600 -0.672 0.000 0.983 475 E CA 1.169 57.262 56.400 -0.511 0.000 0.818 475 E CB 0.042 29.262 29.700 -0.800 0.000 0.758 475 E HN 0.370 nan 8.360 nan 0.000 0.467 476 Y N -1.448 118.517 120.300 -0.557 0.000 2.527 476 Y HA 0.350 4.897 4.550 -0.005 0.000 0.247 476 Y C 0.850 176.571 175.900 -0.298 0.000 1.138 476 Y CA -0.130 57.690 58.100 -0.467 0.000 1.228 476 Y CB 1.387 39.456 38.460 -0.650 0.000 1.252 476 Y HN 0.085 nan 8.280 nan 0.000 0.531 477 G N 2.112 110.824 108.800 -0.146 0.000 2.363 477 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.286 477 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.286 477 G C -0.203 174.652 174.900 -0.074 0.000 0.975 477 G CA 0.523 45.557 45.100 -0.110 0.000 1.309 477 G HN 0.464 nan 8.290 nan 0.000 0.491 478 V N -2.306 117.565 119.914 -0.072 0.000 3.105 478 V HA 1.012 5.129 4.120 -0.005 0.000 0.311 478 V C 0.548 176.597 176.094 -0.074 0.000 1.282 478 V CA -0.047 62.223 62.300 -0.050 0.000 1.065 478 V CB 1.635 33.453 31.823 -0.008 0.000 1.136 478 V HN 1.230 nan 8.190 nan 0.000 0.469 479 T N -2.571 111.931 114.554 -0.086 0.000 2.948 479 T HA 0.757 5.103 4.350 -0.005 0.000 0.285 479 T C 1.195 175.761 174.700 -0.224 0.000 1.019 479 T CA -0.002 62.023 62.100 -0.124 0.000 1.013 479 T CB 1.442 70.249 68.868 -0.102 0.000 1.117 479 T HN 1.557 nan 8.240 nan 0.000 0.533 480 A N 0.537 123.190 122.820 -0.278 0.000 1.884 480 A HA -0.207 4.110 4.320 -0.005 0.000 0.219 480 A C 2.372 179.436 177.584 -0.867 0.000 1.197 480 A CA 2.445 54.143 52.037 -0.566 0.000 0.637 480 A CB -1.406 17.367 19.000 -0.378 0.000 0.827 480 A HN 0.880 nan 8.150 nan 0.000 0.450 481 Q N -0.156 119.353 119.800 -0.485 0.000 2.002 481 Q HA -0.208 4.128 4.340 -0.005 0.000 0.204 481 Q C 1.870 177.770 176.000 -0.168 0.000 0.988 481 Q CA 2.426 58.072 55.803 -0.262 0.000 0.843 481 Q CB -0.469 28.225 28.738 -0.073 0.000 0.908 481 Q HN 0.768 nan 8.270 nan 0.000 0.420 482 E N -0.554 119.569 120.200 -0.128 0.000 2.219 482 E HA -0.230 4.117 4.350 -0.005 0.000 0.198 482 E C 1.682 178.246 176.600 -0.060 0.000 0.998 482 E CA 0.847 57.213 56.400 -0.056 0.000 0.818 482 E CB -0.199 29.483 29.700 -0.030 0.000 0.741 482 E HN 0.482 nan 8.360 nan 0.000 0.477 483 A N 0.680 123.389 122.820 -0.185 0.000 1.843 483 A HA -0.121 4.196 4.320 -0.005 0.000 0.213 483 A C 1.853 179.278 177.584 -0.266 0.000 1.202 483 A CA 0.864 52.735 52.037 -0.277 0.000 0.607 483 A CB -0.957 17.777 19.000 -0.443 0.000 0.847 483 A HN 0.303 nan 8.150 nan 0.000 0.445 484 Y N 0.408 120.557 120.300 -0.251 0.000 2.096 484 Y HA -0.362 4.185 4.550 -0.005 0.000 0.278 484 Y C 2.451 178.336 175.900 -0.024 0.000 1.192 484 Y CA 0.793 58.811 58.100 -0.138 0.000 1.143 484 Y CB -0.442 37.979 38.460 -0.065 0.000 0.963 484 Y HN 0.302 nan 8.280 nan 0.000 0.505 485 D N -0.047 120.432 120.400 0.131 0.000 2.127 485 D HA -0.192 4.445 4.640 -0.005 0.000 0.190 485 D C 2.183 178.542 176.300 0.098 0.000 1.000 485 D CA 1.719 55.776 54.000 0.096 0.000 0.839 485 D CB -0.559 40.272 40.800 0.051 0.000 0.955 485 D HN 0.102 nan 8.370 nan 0.000 0.446 486 V N 0.391 120.345 119.914 0.067 0.000 2.427 486 V HA -0.195 3.922 4.120 -0.005 0.000 0.248 486 V C 2.146 178.379 176.094 0.232 0.000 1.051 486 V CA 1.075 63.417 62.300 0.070 0.000 1.048 486 V CB -0.474 31.310 31.823 -0.065 0.000 0.666 486 V HN 0.062 nan 8.190 nan 0.000 0.456 487 F N 1.176 121.080 119.950 -0.076 0.000 2.084 487 F HA -0.075 4.448 4.527 -0.006 0.000 0.296 487 F C 2.395 178.317 175.800 0.203 0.000 1.111 487 F CA 1.267 59.259 58.000 -0.013 0.000 1.224 487 F CB -1.028 37.869 39.000 -0.171 0.000 0.991 487 F HN 0.198 nan 8.300 nan 0.000 0.471 488 N N 0.505 119.411 118.700 0.342 0.000 2.104 488 N HA -0.181 4.556 4.740 -0.005 0.000 0.190 488 N C 1.780 177.409 175.510 0.200 0.000 1.024 488 N CA 1.124 54.326 53.050 0.254 0.000 0.853 488 N CB -0.486 38.112 38.487 0.186 0.000 1.008 488 N HN 0.270 nan 8.380 nan 0.000 0.424 489 K N -0.313 120.169 120.400 0.136 0.000 2.211 489 K HA -0.133 4.184 4.320 -0.005 0.000 0.204 489 K C 1.596 178.201 176.600 0.007 0.000 1.047 489 K CA 1.152 57.460 56.287 0.035 0.000 0.935 489 K CB -0.094 32.376 32.500 -0.051 0.000 0.728 489 K HN 0.419 nan 8.250 nan 0.000 0.452 490 H N -1.175 118.000 119.070 0.175 0.000 2.415 490 H HA -0.004 4.549 4.556 -0.005 0.000 0.297 490 H C 1.943 177.349 175.328 0.131 0.000 1.048 490 H CA 0.773 56.919 56.048 0.162 0.000 1.365 490 H CB 0.360 30.279 29.762 0.262 0.000 1.421 490 H HN -0.111 nan 8.280 nan 0.000 0.533 491 V N 1.098 121.207 119.914 0.324 0.000 2.252 491 V HA -0.275 3.842 4.120 -0.005 0.000 0.249 491 V C 2.118 178.408 176.094 0.328 0.000 1.056 491 V CA 1.955 64.423 62.300 0.280 0.000 1.022 491 V CB -0.290 31.733 31.823 0.334 0.000 0.641 491 V HN 0.508 nan 8.190 nan 0.000 0.445 492 E N -0.257 120.109 120.200 0.278 0.000 2.160 492 E HA -0.216 4.131 4.350 -0.005 0.000 0.195 492 E C 2.429 179.136 176.600 0.178 0.000 0.991 492 E CA 1.696 58.232 56.400 0.227 0.000 0.810 492 E CB -0.398 29.360 29.700 0.097 0.000 0.742 492 E HN 0.582 nan 8.360 nan 0.000 0.466 493 S N 0.115 115.903 115.700 0.147 0.000 2.377 493 S HA 0.008 4.475 4.470 -0.005 0.000 0.223 493 S C 2.086 176.762 174.600 0.125 0.000 1.030 493 S CA 0.931 59.218 58.200 0.145 0.000 0.970 493 S CB -0.019 63.309 63.200 0.214 0.000 0.830 493 S HN 0.287 nan 8.310 nan 0.000 0.473 494 A N 0.608 123.485 122.820 0.096 0.000 1.903 494 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 494 A C 1.847 179.405 177.584 -0.044 0.000 1.191 494 A CA 1.833 53.857 52.037 -0.022 0.000 0.638 494 A CB -1.437 17.486 19.000 -0.130 0.000 0.823 494 A HN 0.796 nan 8.150 nan 0.000 0.451 495 W N 0.117 121.420 121.300 0.006 0.000 2.342 495 W HA -0.130 4.528 4.660 -0.004 0.000 0.297 495 W C 2.382 178.884 176.519 -0.028 0.000 1.213 495 W CA 1.674 59.024 57.345 0.008 0.000 1.251 495 W CB -0.016 29.458 29.460 0.024 0.000 1.136 495 W HN 0.295 nan 8.180 nan 0.000 0.526 496 K N -0.187 120.276 120.400 0.105 0.000 2.097 496 K HA -0.158 4.159 4.320 -0.005 0.000 0.205 496 K C 1.407 177.967 176.600 -0.068 0.000 1.050 496 K CA 1.528 57.754 56.287 -0.102 0.000 0.938 496 K CB -0.469 31.719 32.500 -0.520 0.000 0.718 496 K HN 0.123 nan 8.250 nan 0.000 0.442 497 D N 1.353 121.748 120.400 -0.008 0.000 2.144 497 D HA -0.163 4.474 4.640 -0.005 0.000 0.199 497 D C 1.977 178.305 176.300 0.046 0.000 0.984 497 D CA 0.818 54.857 54.000 0.065 0.000 0.834 497 D CB -0.172 40.668 40.800 0.066 0.000 0.955 497 D HN 0.112 nan 8.370 nan 0.000 0.465 498 L N 0.976 122.220 121.223 0.036 0.000 1.961 498 L HA -0.197 4.139 4.340 -0.005 0.000 0.210 498 L C 2.017 179.018 176.870 0.219 0.000 1.072 498 L CA 1.220 56.096 54.840 0.061 0.000 0.749 498 L CB -0.265 41.774 42.059 -0.033 0.000 0.889 498 L HN -0.103 nan 8.230 nan 0.000 0.432 499 N N -0.256 118.597 118.700 0.255 0.000 2.069 499 N HA -0.320 4.417 4.740 -0.005 0.000 0.196 499 N C 1.743 177.389 175.510 0.226 0.000 1.024 499 N CA 1.821 55.027 53.050 0.260 0.000 0.869 499 N CB -0.486 38.103 38.487 0.171 0.000 1.035 499 N HN 0.399 nan 8.380 nan 0.000 0.434 500 Q N 1.098 120.982 119.800 0.139 0.000 2.124 500 Q HA -0.098 4.238 4.340 -0.005 0.000 0.202 500 Q C 1.273 177.317 176.000 0.074 0.000 0.977 500 Q CA 1.330 57.195 55.803 0.103 0.000 0.850 500 Q CB -0.181 28.616 28.738 0.097 0.000 0.901 500 Q HN 0.192 nan 8.270 nan 0.000 0.429 501 E N -0.606 119.617 120.200 0.037 0.000 2.396 501 E HA -0.140 4.207 4.350 -0.005 0.000 0.200 501 E C 1.054 177.520 176.600 -0.223 0.000 1.023 501 E CA 0.656 57.002 56.400 -0.090 0.000 0.857 501 E CB -0.133 29.476 29.700 -0.152 0.000 0.775 501 E HN 0.478 nan 8.360 nan 0.000 0.525 502 F N -0.186 119.743 119.950 -0.036 0.000 2.714 502 F HA 0.138 4.663 4.527 -0.005 0.000 0.294 502 F C 1.069 176.810 175.800 -0.099 0.000 1.120 502 F CA -0.150 57.804 58.000 -0.077 0.000 1.398 502 F CB 0.236 39.185 39.000 -0.084 0.000 1.120 502 F HN -0.171 nan 8.300 nan 0.000 0.589 503 L N 1.976 123.249 121.223 0.084 0.000 2.477 503 L HA 0.038 4.375 4.340 -0.005 0.000 0.272 503 L C 0.383 177.234 176.870 -0.033 0.000 1.157 503 L CA -0.015 54.832 54.840 0.012 0.000 0.889 503 L CB 0.184 42.263 42.059 0.033 0.000 1.158 503 L HN -0.002 nan 8.230 nan 0.000 0.473 504 K N 4.414 124.764 120.400 -0.084 0.000 2.436 504 K HA 0.166 4.482 4.320 -0.005 0.000 0.275 504 K C -2.125 174.449 176.600 -0.043 0.000 0.999 504 K CA -1.233 54.999 56.287 -0.092 0.000 0.980 504 K CB 0.078 32.489 32.500 -0.147 0.000 0.919 504 K HN 0.340 nan 8.250 nan 0.000 0.484 505 P HA 0.132 nan 4.420 nan 0.000 0.282 505 P C -0.836 176.418 177.300 -0.077 0.000 1.259 505 P CA -0.666 62.397 63.100 -0.062 0.000 0.826 505 P CB 1.165 32.837 31.700 -0.046 0.000 1.064 506 T N -3.074 111.411 114.554 -0.114 0.000 2.950 506 T HA 0.363 4.710 4.350 -0.005 0.000 0.288 506 T C 0.782 175.375 174.700 -0.178 0.000 1.035 506 T CA -0.668 61.342 62.100 -0.150 0.000 1.028 506 T CB 1.434 70.181 68.868 -0.201 0.000 1.109 506 T HN 0.302 nan 8.240 nan 0.000 0.514 507 E N 0.190 120.274 120.200 -0.194 0.000 2.358 507 E HA 0.125 4.472 4.350 -0.005 0.000 0.195 507 E C 0.227 176.513 176.600 -0.524 0.000 1.010 507 E CA 0.575 56.831 56.400 -0.240 0.000 0.856 507 E CB 0.086 29.773 29.700 -0.022 0.000 0.795 507 E HN 0.411 nan 8.360 nan 0.000 0.504 508 M N -0.502 118.755 119.600 -0.571 0.000 2.603 508 M HA 0.324 4.800 4.480 -0.005 0.000 0.275 508 M C -2.714 173.304 176.300 -0.470 0.000 1.226 508 M CA -2.447 52.434 55.300 -0.698 0.000 0.870 508 M CB 1.793 33.669 32.600 -1.206 0.000 1.716 508 M HN -0.319 nan 8.290 nan 0.000 0.482 509 P HA 0.166 nan 4.420 nan 0.000 0.268 509 P C 0.592 177.751 177.300 -0.234 0.000 1.208 509 P CA 0.201 63.142 63.100 -0.266 0.000 0.777 509 P CB 0.361 31.924 31.700 -0.230 0.000 0.875 510 T N 0.097 114.571 114.554 -0.133 0.000 2.737 510 T HA -0.164 4.183 4.350 -0.005 0.000 0.269 510 T C 1.385 176.068 174.700 -0.029 0.000 1.040 510 T CA 1.336 63.411 62.100 -0.043 0.000 1.142 510 T CB -0.404 68.470 68.868 0.010 0.000 0.861 510 T HN 0.483 nan 8.240 nan 0.000 0.456 511 E N 0.469 120.636 120.200 -0.055 0.000 2.347 511 E HA -0.005 4.342 4.350 -0.005 0.000 0.196 511 E C 2.241 178.794 176.600 -0.080 0.000 1.008 511 E CA 0.295 56.680 56.400 -0.026 0.000 0.852 511 E CB -0.126 29.592 29.700 0.030 0.000 0.783 511 E HN 0.339 nan 8.360 nan 0.000 0.505 512 V N 0.789 120.592 119.914 -0.184 0.000 2.446 512 V HA -0.159 3.958 4.120 -0.005 0.000 0.244 512 V C 2.357 178.384 176.094 -0.111 0.000 1.039 512 V CA 0.918 63.054 62.300 -0.273 0.000 1.045 512 V CB -0.314 31.147 31.823 -0.603 0.000 0.681 512 V HN 0.205 nan 8.190 nan 0.000 0.459 513 L N 0.186 121.308 121.223 -0.168 0.000 2.093 513 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 513 L C 2.378 179.280 176.870 0.053 0.000 1.085 513 L CA 1.232 55.985 54.840 -0.145 0.000 0.755 513 L CB -0.870 40.873 42.059 -0.527 0.000 0.904 513 L HN 0.348 nan 8.230 nan 0.000 0.435 514 N N 0.453 119.231 118.700 0.130 0.000 2.258 514 N HA -0.190 4.547 4.740 -0.005 0.000 0.187 514 N C 1.916 177.421 175.510 -0.008 0.000 1.012 514 N CA 1.037 54.165 53.050 0.130 0.000 0.870 514 N CB -0.291 38.229 38.487 0.056 0.000 0.977 514 N HN 0.175 nan 8.380 nan 0.000 0.434 515 R N 0.474 120.935 120.500 -0.065 0.000 2.091 515 R HA 0.056 4.393 4.340 -0.005 0.000 0.238 515 R C 2.365 178.547 176.300 -0.198 0.000 1.136 515 R CA 1.016 56.994 56.100 -0.203 0.000 0.959 515 R CB -0.773 29.427 30.300 -0.167 0.000 0.856 515 R HN 0.127 nan 8.270 nan 0.000 0.437 516 S N 0.095 115.740 115.700 -0.092 0.000 2.362 516 S HA -0.018 4.449 4.470 -0.005 0.000 0.221 516 S C 1.663 176.200 174.600 -0.106 0.000 1.032 516 S CA 0.658 58.785 58.200 -0.122 0.000 0.973 516 S CB -0.301 62.864 63.200 -0.059 0.000 0.849 516 S HN 0.180 nan 8.310 nan 0.000 0.465 517 L N 3.121 124.354 121.223 0.017 0.000 1.997 517 L HA -0.196 4.141 4.340 -0.005 0.000 0.216 517 L C 1.635 178.502 176.870 -0.004 0.000 1.074 517 L CA 1.885 56.762 54.840 0.061 0.000 0.763 517 L CB -0.911 41.267 42.059 0.198 0.000 0.890 517 L HN 0.188 nan 8.230 nan 0.000 0.434 518 N N -0.585 118.086 118.700 -0.049 0.000 2.223 518 N HA -0.152 4.585 4.740 -0.005 0.000 0.185 518 N C 1.884 177.316 175.510 -0.130 0.000 1.016 518 N CA 1.584 54.590 53.050 -0.074 0.000 0.863 518 N CB -0.379 38.035 38.487 -0.120 0.000 0.983 518 N HN 0.408 nan 8.380 nan 0.000 0.429 519 L N 0.386 121.456 121.223 -0.256 0.000 2.072 519 L HA -0.033 4.304 4.340 -0.005 0.000 0.205 519 L C 2.366 179.130 176.870 -0.178 0.000 1.079 519 L CA 0.957 55.526 54.840 -0.452 0.000 0.752 519 L CB -0.429 41.093 42.059 -0.894 0.000 0.906 519 L HN 0.087 nan 8.230 nan 0.000 0.436 520 A N 0.175 122.934 122.820 -0.103 0.000 1.933 520 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 520 A C 2.368 180.069 177.584 0.196 0.000 1.175 520 A CA 1.617 53.625 52.037 -0.049 0.000 0.628 520 A CB -0.472 18.259 19.000 -0.450 0.000 0.814 520 A HN 0.312 nan 8.150 nan 0.000 0.444 521 R N -0.847 119.782 120.500 0.216 0.000 2.096 521 R HA -0.056 4.281 4.340 -0.005 0.000 0.235 521 R C 1.978 178.414 176.300 0.227 0.000 1.127 521 R CA 1.261 57.530 56.100 0.281 0.000 0.968 521 R CB -0.515 29.897 30.300 0.186 0.000 0.861 521 R HN 0.370 nan 8.270 nan 0.000 0.440 522 V N 1.006 121.020 119.914 0.168 0.000 2.332 522 V HA -0.317 3.799 4.120 -0.005 0.000 0.248 522 V C 2.337 178.655 176.094 0.373 0.000 1.055 522 V CA 1.605 64.051 62.300 0.245 0.000 1.038 522 V CB -0.343 31.598 31.823 0.196 0.000 0.651 522 V HN 0.305 nan 8.190 nan 0.000 0.450 523 M N -0.373 119.429 119.600 0.337 0.000 2.059 523 M HA -0.190 4.287 4.480 -0.005 0.000 0.259 523 M C 2.145 178.674 176.300 0.382 0.000 1.072 523 M CA 2.234 57.742 55.300 0.346 0.000 1.117 523 M CB -1.477 31.242 32.600 0.199 0.000 1.320 523 M HN 0.424 nan 8.290 nan 0.000 0.408 524 D N 0.021 120.636 120.400 0.358 0.000 2.190 524 D HA -0.129 4.508 4.640 -0.005 0.000 0.200 524 D C 1.856 178.291 176.300 0.226 0.000 0.992 524 D CA 1.041 55.221 54.000 0.300 0.000 0.854 524 D CB 0.350 41.323 40.800 0.288 0.000 0.936 524 D HN 0.096 nan 8.370 nan 0.000 0.462 525 V N -0.237 119.823 119.914 0.243 0.000 2.535 525 V HA -0.065 4.052 4.120 -0.005 0.000 0.246 525 V C 1.807 178.043 176.094 0.237 0.000 1.045 525 V CA 0.845 63.270 62.300 0.209 0.000 1.058 525 V CB -0.003 31.953 31.823 0.221 0.000 0.689 525 V HN 0.255 nan 8.190 nan 0.000 0.461 526 L N -1.669 119.762 121.223 0.348 0.000 2.590 526 L HA 0.253 4.590 4.340 -0.005 0.000 0.227 526 L C 0.314 177.235 176.870 0.084 0.000 1.099 526 L CA 0.930 55.945 54.840 0.292 0.000 0.872 526 L CB -0.078 42.284 42.059 0.505 0.000 1.088 526 L HN 0.352 nan 8.230 nan 0.000 0.479 527 Y N -0.025 120.381 120.300 0.176 0.000 2.517 527 Y HA 0.429 4.976 4.550 -0.005 0.000 0.330 527 Y C 0.432 176.396 175.900 0.107 0.000 0.917 527 Y CA -0.938 57.242 58.100 0.133 0.000 1.131 527 Y CB 0.067 38.612 38.460 0.142 0.000 1.175 527 Y HN 0.056 nan 8.280 nan 0.000 0.620 528 R N -1.998 118.590 120.500 0.148 0.000 2.855 528 R HA 0.713 5.050 4.340 -0.005 0.000 0.266 528 R C -0.499 175.788 176.300 -0.022 0.000 1.034 528 R CA -1.200 54.967 56.100 0.113 0.000 0.944 528 R CB 1.145 31.521 30.300 0.126 0.000 1.219 528 R HN -0.052 nan 8.270 nan 0.000 0.474 536 V N -0.360 119.590 119.914 0.060 0.000 3.427 536 V HA 0.847 4.964 4.120 -0.005 0.000 0.305 536 V C 0.527 176.714 176.094 0.156 0.000 1.412 536 V CA 0.241 62.617 62.300 0.127 0.000 1.086 536 V CB 0.104 31.921 31.823 -0.011 0.000 0.964 536 V HN 1.185 nan 8.190 nan 0.000 0.439 537 G N 1.437 110.290 108.800 0.088 0.000 2.788 537 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.686 537 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.686 537 G C -0.217 174.678 174.900 -0.009 0.000 1.147 537 G CA -0.224 44.885 45.100 0.014 0.000 0.755 537 G HN 0.359 nan 8.290 nan 0.000 0.634 538 K N 1.023 121.409 120.400 -0.023 0.000 2.280 538 K HA 0.183 4.499 4.320 -0.005 0.000 0.202 538 K C 2.781 179.375 176.600 -0.010 0.000 1.047 538 K CA 2.295 58.575 56.287 -0.012 0.000 0.942 538 K CB -0.163 32.328 32.500 -0.015 0.000 0.739 538 K HN 0.969 nan 8.250 nan 0.000 0.457 539 A N 1.095 123.901 122.820 -0.023 0.000 1.898 539 A HA 0.095 4.412 4.320 -0.005 0.000 0.214 539 A C 2.374 179.913 177.584 -0.075 0.000 1.183 539 A CA 1.469 53.498 52.037 -0.013 0.000 0.622 539 A CB -0.751 18.252 19.000 0.006 0.000 0.824 539 A HN 0.285 nan 8.150 nan 0.000 0.444 540 A N -0.187 122.561 122.820 -0.120 0.000 1.872 540 A HA -0.063 4.254 4.320 -0.005 0.000 0.214 540 A C 2.119 179.552 177.584 -0.252 0.000 1.187 540 A CA 1.810 53.654 52.037 -0.321 0.000 0.614 540 A CB -0.461 18.413 19.000 -0.211 0.000 0.826 540 A HN 0.499 nan 8.150 nan 0.000 0.442 541 K N -0.529 119.869 120.400 -0.003 0.000 2.032 541 K HA -0.135 4.182 4.320 -0.005 0.000 0.209 541 K C 2.006 178.666 176.600 0.100 0.000 1.048 541 K CA 1.590 57.991 56.287 0.190 0.000 0.927 541 K CB -0.580 31.991 32.500 0.117 0.000 0.712 541 K HN 0.380 nan 8.250 nan 0.000 0.441 542 G N -0.419 108.396 108.800 0.025 0.000 2.422 542 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.218 542 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.218 542 G C 1.451 176.365 174.900 0.023 0.000 1.146 542 G CA 0.945 46.070 45.100 0.042 0.000 0.769 542 G HN 0.502 nan 8.290 nan 0.000 0.547 543 G N 0.621 109.370 108.800 -0.086 0.000 2.426 543 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.214 543 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.214 543 G C 1.722 176.574 174.900 -0.081 0.000 1.156 543 G CA 0.355 45.437 45.100 -0.030 0.000 0.802 543 G HN 0.405 nan 8.290 nan 0.000 0.534 544 I N 1.096 121.426 120.570 -0.399 0.000 2.335 544 I HA -0.179 3.988 4.170 -0.005 0.000 0.251 544 I C 2.863 178.920 176.117 -0.100 0.000 1.129 544 I CA 1.227 62.337 61.300 -0.317 0.000 1.402 544 I CB -0.098 37.562 38.000 -0.567 0.000 1.069 544 I HN 0.106 nan 8.210 nan 0.000 0.424 545 T N -0.343 114.218 114.554 0.012 0.000 2.809 545 T HA -0.116 4.231 4.350 -0.005 0.000 0.260 545 T C 2.064 176.844 174.700 0.133 0.000 1.039 545 T CA 1.677 63.839 62.100 0.104 0.000 1.141 545 T CB -0.121 68.838 68.868 0.152 0.000 0.869 545 T HN 0.516 nan 8.240 nan 0.000 0.437 546 S N 1.488 117.274 115.700 0.144 0.000 2.428 546 S HA 0.088 4.555 4.470 -0.005 0.000 0.230 546 S C 1.963 176.750 174.600 0.311 0.000 1.014 546 S CA 0.625 58.939 58.200 0.190 0.000 0.957 546 S CB -0.565 62.734 63.200 0.165 0.000 0.784 546 S HN 0.459 nan 8.310 nan 0.000 0.499 547 L N -0.408 120.986 121.223 0.286 0.000 2.416 547 L HA 0.347 4.684 4.340 -0.005 0.000 0.216 547 L C 1.933 178.912 176.870 0.181 0.000 1.098 547 L CA 0.446 55.459 54.840 0.289 0.000 0.840 547 L CB -0.295 41.918 42.059 0.257 0.000 0.981 547 L HN 0.293 nan 8.230 nan 0.000 0.462 548 L N -1.399 119.918 121.223 0.156 0.000 2.730 548 L HA 0.187 4.524 4.340 -0.005 0.000 0.236 548 L C 1.987 178.986 176.870 0.214 0.000 1.061 548 L CA 0.137 55.059 54.840 0.137 0.000 0.898 548 L CB 0.435 42.485 42.059 -0.014 0.000 1.270 548 L HN 0.057 nan 8.230 nan 0.000 0.500 549 I N -0.628 120.060 120.570 0.197 0.000 2.681 549 I HA 0.018 4.184 4.170 -0.005 0.000 0.247 549 I C 0.388 176.588 176.117 0.138 0.000 1.091 549 I CA 0.342 61.740 61.300 0.163 0.000 1.442 549 I CB 0.284 38.364 38.000 0.134 0.000 1.219 549 I HN 0.050 nan 8.210 nan 0.000 0.451 550 E N 3.848 124.136 120.200 0.147 0.000 2.105 550 E HA 0.198 4.545 4.350 -0.005 0.000 0.285 550 E C -2.179 174.526 176.600 0.174 0.000 1.055 550 E CA -1.888 54.591 56.400 0.131 0.000 0.843 550 E CB 0.591 30.354 29.700 0.105 0.000 1.067 550 E HN 0.157 nan 8.360 nan 0.000 0.398 551 P HA 0.163 nan 4.420 nan 0.000 0.279 551 P C -0.246 177.134 177.300 0.133 0.000 1.282 551 P CA -0.256 62.954 63.100 0.183 0.000 0.788 551 P CB 1.124 32.899 31.700 0.124 0.000 1.139 552 I N -0.143 120.506 120.570 0.132 0.000 2.377 552 I HA 0.296 4.463 4.170 -0.005 0.000 0.293 552 I C 0.593 176.734 176.117 0.041 0.000 0.987 552 I CA -1.109 60.217 61.300 0.043 0.000 1.185 552 I CB 1.569 39.568 38.000 -0.003 0.000 1.341 552 I HN 0.314 nan 8.210 nan 0.000 0.455 553 A N 7.906 130.736 122.820 0.017 0.000 2.444 553 A HA 0.296 4.612 4.320 -0.005 0.000 0.287 553 A C 0.468 178.062 177.584 0.017 0.000 1.195 553 A CA -0.203 51.844 52.037 0.016 0.000 0.858 553 A CB -0.119 18.886 19.000 0.007 0.000 1.117 553 A HN 0.705 nan 8.150 nan 0.000 0.521 554 L N 0.000 121.239 121.223 0.027 0.000 2.949 554 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 554 L CA 0.000 54.860 54.840 0.033 0.000 0.813 554 L CB 0.000 42.082 42.059 0.038 0.000 0.961 554 L HN 0.000 nan 8.230 nan 0.000 0.502