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 3h9v_1_A DATA FIRST_RESID 32 DATA SEQUENCE GTLNRFTQAL VIAYVIGYVF VYNKGYQDTD TVLSSVTTKV KGIALTKTSE DATA SEQUENCE LGERIWDVAD YIIPPQEDGS FFVLTNMIIT TNQTQSKcAE NPTPASTcTS DATA SEQUENCE HRDcKXGFND ARGDGVRTGR cVSYSASVKT cEVLSWcPLE KIVDPPNPPL DATA SEQUENCE LADAERFTVL IKNNIRYPKF NFNKRNILPN INSSYLTHcV FSRKTDPDcP DATA SEQUENCE IFRLGDIVGE AEEDFQIMAV RGGVMGVQIR WDcDLDMPQS WcVPRYTFRR DATA SEQUENCE LDNKDPDNNV APGYNFRFAK YYKNSDGTET RTLIKGYGIR FDVMVFGQAG DATA SEQUENCE KFNIIPTLLN IGAGLALLGL VNVICDWIVL 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 32 G C 0.000 174.920 174.900 0.034 0.000 0.946 32 G CA 0.000 45.115 45.100 0.025 0.000 0.502 33 T N -0.953 113.617 114.554 0.028 0.000 2.915 33 T HA 0.389 4.739 4.350 0.001 0.000 0.269 33 T C 2.623 177.359 174.700 0.061 0.000 1.071 33 T CA 3.425 65.545 62.100 0.033 0.000 1.132 33 T CB -0.466 68.410 68.868 0.014 0.000 0.878 33 T HN 1.789 nan 8.240 nan 0.000 0.479 34 L N 0.937 122.196 121.223 0.061 0.000 2.395 34 L HA 0.333 4.674 4.340 0.001 0.000 0.218 34 L C 2.595 179.589 176.870 0.207 0.000 1.130 34 L CA 1.897 56.811 54.840 0.123 0.000 0.826 34 L CB -2.382 39.714 42.059 0.061 0.000 0.941 34 L HN 0.845 nan 8.230 nan 0.000 0.451 35 N N 0.195 118.965 118.700 0.116 0.000 2.331 35 N HA -0.096 4.644 4.740 0.001 0.000 0.180 35 N C 2.306 177.862 175.510 0.077 0.000 1.019 35 N CA 2.270 55.371 53.050 0.086 0.000 0.881 35 N CB -0.651 37.866 38.487 0.050 0.000 0.972 35 N HN 0.818 nan 8.380 nan 0.000 0.435 36 R N -0.113 120.442 120.500 0.093 0.000 2.153 36 R HA 0.238 4.579 4.340 0.001 0.000 0.218 36 R C 2.007 178.369 176.300 0.103 0.000 1.072 36 R CA 1.291 57.438 56.100 0.077 0.000 0.990 36 R CB -1.461 28.881 30.300 0.071 0.000 0.889 36 R HN 0.771 nan 8.270 nan 0.000 0.452 37 F N 2.011 121.964 119.950 0.005 0.000 2.163 37 F HA -0.136 4.391 4.527 0.001 0.000 0.297 37 F C 2.552 178.356 175.800 0.006 0.000 1.094 37 F CA 2.364 60.368 58.000 0.006 0.000 1.290 37 F CB -0.336 38.665 39.000 0.002 0.000 1.017 37 F HN 0.249 nan 8.300 nan 0.000 0.483 38 T N -1.601 112.834 114.554 -0.199 0.000 2.777 38 T HA -0.131 4.219 4.350 0.001 0.000 0.266 38 T C 2.096 176.667 174.700 -0.216 0.000 1.040 38 T CA 1.696 63.610 62.100 -0.311 0.000 1.141 38 T CB -1.337 67.503 68.868 -0.047 0.000 0.868 38 T HN 0.469 nan 8.240 nan 0.000 0.444 39 Q N 1.078 120.818 119.800 -0.100 0.000 2.170 39 Q HA 0.317 4.657 4.340 0.001 0.000 0.203 39 Q C 2.560 178.519 176.000 -0.069 0.000 0.976 39 Q CA 1.898 57.667 55.803 -0.057 0.000 0.858 39 Q CB -1.260 27.469 28.738 -0.016 0.000 0.907 39 Q HN 0.952 nan 8.270 nan 0.000 0.433 40 A N -0.556 122.199 122.820 -0.109 0.000 2.067 40 A HA 0.289 4.609 4.320 0.001 0.000 0.217 40 A C 2.194 179.694 177.584 -0.139 0.000 1.156 40 A CA 1.373 53.353 52.037 -0.095 0.000 0.683 40 A CB -0.093 18.865 19.000 -0.070 0.000 0.808 40 A HN 0.597 nan 8.150 nan 0.000 0.455 41 L N 0.329 121.395 121.223 -0.262 0.000 2.127 41 L HA -0.016 4.325 4.340 0.001 0.000 0.203 41 L C 2.490 179.322 176.870 -0.064 0.000 1.080 41 L CA 2.176 56.868 54.840 -0.246 0.000 0.768 41 L CB -0.459 41.312 42.059 -0.480 0.000 0.924 41 L HN 0.303 nan 8.230 nan 0.000 0.444 42 V N -1.858 118.021 119.914 -0.059 0.000 2.427 42 V HA -0.210 3.911 4.120 0.001 0.000 0.248 42 V C 2.412 178.598 176.094 0.153 0.000 1.051 42 V CA 1.920 64.254 62.300 0.057 0.000 1.048 42 V CB -1.096 30.728 31.823 0.001 0.000 0.666 42 V HN 0.488 nan 8.190 nan 0.000 0.456 43 I N 0.982 121.598 120.570 0.077 0.000 2.286 43 I HA -0.165 4.006 4.170 0.001 0.000 0.248 43 I C 2.496 178.677 176.117 0.107 0.000 1.115 43 I CA 1.815 63.168 61.300 0.087 0.000 1.392 43 I CB -0.330 37.693 38.000 0.038 0.000 1.065 43 I HN 0.394 nan 8.210 nan 0.000 0.418 44 A N -0.703 122.170 122.820 0.088 0.000 2.123 44 A HA -0.189 4.131 4.320 0.001 0.000 0.214 44 A C 2.045 179.718 177.584 0.148 0.000 1.152 44 A CA 0.774 52.866 52.037 0.092 0.000 0.728 44 A CB -0.716 18.315 19.000 0.051 0.000 0.814 44 A HN 0.668 nan 8.150 nan 0.000 0.464 45 Y N 1.067 121.400 120.300 0.056 0.000 2.130 45 Y HA -0.126 4.424 4.550 0.001 0.000 0.287 45 Y C 2.268 178.288 175.900 0.199 0.000 1.124 45 Y CA 2.261 60.411 58.100 0.083 0.000 1.118 45 Y CB -0.458 38.001 38.460 -0.001 0.000 0.994 45 Y HN 0.157 nan 8.280 nan 0.000 0.497 46 V N -0.085 119.941 119.914 0.186 0.000 2.227 46 V HA -0.259 3.861 4.120 0.001 0.000 0.238 46 V C 2.247 178.557 176.094 0.361 0.000 1.039 46 V CA 2.082 64.472 62.300 0.149 0.000 0.990 46 V CB -1.399 30.651 31.823 0.378 0.000 0.635 46 V HN 0.458 nan 8.190 nan 0.000 0.453 47 I N 1.699 122.541 120.570 0.453 0.000 2.236 47 I HA -0.189 3.982 4.170 0.001 0.000 0.249 47 I C 2.670 178.933 176.117 0.243 0.000 1.102 47 I CA 2.029 63.536 61.300 0.346 0.000 1.365 47 I CB -1.158 36.878 38.000 0.060 0.000 1.051 47 I HN 0.552 nan 8.210 nan 0.000 0.420 48 G N -0.347 108.554 108.800 0.168 0.000 2.425 48 G HA2 -0.251 3.709 3.960 0.001 0.000 0.213 48 G HA3 -0.251 3.709 3.960 0.001 0.000 0.213 48 G C 1.545 176.520 174.900 0.124 0.000 1.201 48 G CA 0.618 45.792 45.100 0.124 0.000 0.799 48 G HN 0.371 nan 8.290 nan 0.000 0.534 49 Y N 0.252 120.505 120.300 -0.079 0.000 2.177 49 Y HA 0.195 4.745 4.550 0.001 0.000 0.291 49 Y C 2.692 178.517 175.900 -0.125 0.000 1.117 49 Y CA 1.427 59.426 58.100 -0.168 0.000 1.114 49 Y CB -0.486 37.747 38.460 -0.379 0.000 1.017 49 Y HN 0.005 nan 8.280 nan 0.000 0.505 50 V N 0.170 119.872 119.914 -0.354 0.000 2.626 50 V HA -0.202 3.919 4.120 0.001 0.000 0.252 50 V C 1.749 177.626 176.094 -0.362 0.000 1.067 50 V CA 1.956 63.965 62.300 -0.484 0.000 1.081 50 V CB -0.629 30.905 31.823 -0.480 0.000 0.686 50 V HN 0.447 nan 8.190 nan 0.000 0.468 51 F N -0.246 119.697 119.950 -0.011 0.000 2.188 51 F HA 0.019 4.547 4.527 0.001 0.000 0.289 51 F C 2.258 178.153 175.800 0.159 0.000 1.082 51 F CA 1.848 59.933 58.000 0.141 0.000 1.282 51 F CB -0.780 38.270 39.000 0.085 0.000 1.060 51 F HN 0.124 nan 8.300 nan 0.000 0.493 52 V N -2.309 117.762 119.914 0.261 0.000 2.591 52 V HA -0.198 3.922 4.120 0.001 0.000 0.249 52 V C 1.888 178.048 176.094 0.111 0.000 1.053 52 V CA 1.421 63.830 62.300 0.181 0.000 1.068 52 V CB -1.383 30.518 31.823 0.130 0.000 0.689 52 V HN 0.428 nan 8.190 nan 0.000 0.462 53 Y N 2.610 122.848 120.300 -0.103 0.000 2.163 53 Y HA 0.083 4.633 4.550 0.001 0.000 0.288 53 Y C 2.750 178.532 175.900 -0.198 0.000 1.112 53 Y CA 2.239 60.228 58.100 -0.185 0.000 1.104 53 Y CB -0.782 37.460 38.460 -0.364 0.000 1.016 53 Y HN 0.283 nan 8.280 nan 0.000 0.497 54 N N 0.380 118.978 118.700 -0.170 0.000 2.446 54 N HA -0.013 4.727 4.740 0.001 0.000 0.179 54 N C 1.143 176.545 175.510 -0.179 0.000 1.054 54 N CA 0.797 53.713 53.050 -0.224 0.000 0.905 54 N CB -0.370 38.027 38.487 -0.150 0.000 0.973 54 N HN 0.387 nan 8.380 nan 0.000 0.448 55 K N -1.582 118.764 120.400 -0.090 0.000 3.069 55 K HA -0.155 4.165 4.320 0.001 0.000 0.267 55 K C 1.231 177.689 176.600 -0.238 0.000 1.082 55 K CA 0.364 56.603 56.287 -0.080 0.000 0.782 55 K CB -1.778 30.620 32.500 -0.169 0.000 1.230 55 K HN 0.534 nan 8.250 nan 0.000 0.488 56 G N 0.251 108.959 108.800 -0.153 0.000 2.498 56 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 56 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 56 G C 0.815 175.676 174.900 -0.065 0.000 1.119 56 G CA 0.987 45.992 45.100 -0.159 0.000 0.766 56 G HN 0.704 nan 8.290 nan 0.000 0.552 57 Y N -0.038 120.347 120.300 0.141 0.000 2.632 57 Y HA 0.355 4.906 4.550 0.001 0.000 0.301 57 Y C 1.110 177.044 175.900 0.057 0.000 1.172 57 Y CA -0.504 57.743 58.100 0.246 0.000 1.328 57 Y CB -0.369 38.407 38.460 0.526 0.000 1.016 57 Y HN 0.204 nan 8.280 nan 0.000 0.529 58 Q N 1.096 120.663 119.800 -0.388 0.000 2.241 58 Q HA 0.517 4.858 4.340 0.001 0.000 0.262 58 Q C -0.704 175.212 176.000 -0.140 0.000 1.014 58 Q CA -0.126 55.493 55.803 -0.305 0.000 0.885 58 Q CB 1.305 29.784 28.738 -0.431 0.000 1.311 58 Q HN 0.509 nan 8.270 nan 0.000 0.461 59 D N 0.109 120.477 120.400 -0.054 0.000 2.192 59 D HA 0.579 5.219 4.640 0.001 0.000 0.246 59 D C 0.007 176.400 176.300 0.156 0.000 1.042 59 D CA -0.039 53.991 54.000 0.050 0.000 0.847 59 D CB 1.207 42.065 40.800 0.097 0.000 1.186 59 D HN 0.674 nan 8.370 nan 0.000 0.461 60 T N -0.287 114.322 114.554 0.092 0.000 2.860 60 T HA 0.489 4.839 4.350 0.001 0.000 0.299 60 T C -0.179 174.588 174.700 0.112 0.000 1.045 60 T CA 0.160 62.325 62.100 0.108 0.000 1.071 60 T CB 0.509 69.409 68.868 0.053 0.000 0.985 60 T HN 0.542 nan 8.240 nan 0.000 0.537 61 D N 0.198 120.685 120.400 0.145 0.000 2.931 61 D HA 0.404 5.045 4.640 0.001 0.000 0.215 61 D C 0.027 176.492 176.300 0.276 0.000 1.297 61 D CA -0.147 53.895 54.000 0.070 0.000 0.892 61 D CB 1.234 41.880 40.800 -0.256 0.000 1.642 61 D HN 0.697 nan 8.370 nan 0.000 0.560 62 T N -0.609 114.035 114.554 0.149 0.000 2.847 62 T HA 0.602 4.952 4.350 0.001 0.000 0.279 62 T C 0.236 174.920 174.700 -0.027 0.000 0.984 62 T CA -0.673 61.502 62.100 0.126 0.000 0.988 62 T CB 0.994 69.903 68.868 0.067 0.000 1.040 62 T HN 0.102 nan 8.240 nan 0.000 0.528 63 V N 2.050 121.874 119.914 -0.150 0.000 2.498 63 V HA 0.346 4.466 4.120 0.001 0.000 0.279 63 V C 0.060 175.996 176.094 -0.262 0.000 1.048 63 V CA -0.877 61.167 62.300 -0.427 0.000 0.967 63 V CB 0.885 32.470 31.823 -0.396 0.000 0.988 63 V HN 0.770 nan 8.190 nan 0.000 0.473 64 L N 5.094 126.137 121.223 -0.301 0.000 2.265 64 L HA 0.597 4.937 4.340 0.001 0.000 0.288 64 L C 0.192 176.929 176.870 -0.222 0.000 1.058 64 L CA 0.858 55.580 54.840 -0.196 0.000 0.809 64 L CB 1.287 43.253 42.059 -0.154 0.000 1.179 64 L HN 0.782 nan 8.230 nan 0.000 0.429 65 S N 3.403 119.013 115.700 -0.150 0.000 2.568 65 S HA 0.851 5.322 4.470 0.001 0.000 0.293 65 S C -0.949 173.604 174.600 -0.078 0.000 1.089 65 S CA -0.433 57.684 58.200 -0.137 0.000 0.945 65 S CB 1.503 64.652 63.200 -0.086 0.000 1.077 65 S HN 0.758 nan 8.310 nan 0.000 0.485 66 S N 1.883 117.545 115.700 -0.064 0.000 2.548 66 S HA 0.731 5.202 4.470 0.001 0.000 0.276 66 S C -1.108 173.494 174.600 0.002 0.000 1.129 66 S CA -0.308 57.876 58.200 -0.027 0.000 0.931 66 S CB 1.076 64.255 63.200 -0.035 0.000 1.068 66 S HN 1.578 nan 8.310 nan 0.000 0.480 67 V N 1.675 121.603 119.914 0.025 0.000 2.914 67 V HA 0.960 5.081 4.120 0.001 0.000 0.314 67 V C -0.721 175.393 176.094 0.035 0.000 1.084 67 V CA -0.438 61.890 62.300 0.046 0.000 0.963 67 V CB 1.672 33.539 31.823 0.074 0.000 1.025 67 V HN 0.819 nan 8.190 nan 0.000 0.432 68 T N 2.498 117.070 114.554 0.030 0.000 2.893 68 T HA 0.798 5.149 4.350 0.001 0.000 0.293 68 T C -0.288 174.395 174.700 -0.029 0.000 1.027 68 T CA -0.165 61.936 62.100 0.001 0.000 0.988 68 T CB 1.730 70.598 68.868 -0.000 0.000 1.043 68 T HN 1.343 nan 8.240 nan 0.000 0.461 69 T N -1.975 112.521 114.554 -0.097 0.000 2.900 69 T HA 0.883 5.233 4.350 0.001 0.000 0.295 69 T C -0.990 173.578 174.700 -0.220 0.000 1.044 69 T CA -0.916 61.057 62.100 -0.211 0.000 0.995 69 T CB 1.601 70.179 68.868 -0.483 0.000 1.072 69 T HN 0.829 nan 8.240 nan 0.000 0.473 70 K N 1.816 122.087 120.400 -0.215 0.000 2.640 70 K HA 0.697 5.018 4.320 0.001 0.000 0.245 70 K C -0.664 175.821 176.600 -0.192 0.000 0.962 70 K CA -0.790 55.393 56.287 -0.173 0.000 0.896 70 K CB 1.249 33.691 32.500 -0.097 0.000 1.147 70 K HN 0.810 nan 8.250 nan 0.000 0.445 71 V N 3.809 123.591 119.914 -0.220 0.000 2.546 71 V HA 0.515 4.635 4.120 0.001 0.000 0.284 71 V C 0.225 176.231 176.094 -0.146 0.000 1.050 71 V CA -0.386 61.811 62.300 -0.171 0.000 0.981 71 V CB 1.060 32.806 31.823 -0.128 0.000 0.990 71 V HN 0.930 nan 8.190 nan 0.000 0.474 72 K N 3.058 123.373 120.400 -0.142 0.000 2.435 72 K HA 0.956 5.276 4.320 0.001 0.000 0.251 72 K C -0.341 176.104 176.600 -0.259 0.000 0.954 72 K CA -0.713 55.473 56.287 -0.168 0.000 0.820 72 K CB 2.589 35.032 32.500 -0.094 0.000 1.292 72 K HN 1.072 nan 8.250 nan 0.000 0.436 73 G N 1.142 109.739 108.800 -0.339 0.000 2.312 73 G HA2 0.288 4.248 3.960 0.001 0.000 0.347 73 G HA3 0.288 4.248 3.960 0.001 0.000 0.347 73 G C -1.526 173.076 174.900 -0.496 0.000 1.564 73 G CA -0.652 44.211 45.100 -0.396 0.000 0.981 73 G HN 1.028 nan 8.290 nan 0.000 0.678 74 I N -0.994 119.565 120.570 -0.019 0.000 3.002 74 I HA 0.999 5.170 4.170 0.001 0.000 0.310 74 I C -0.179 176.206 176.117 0.447 0.000 1.087 74 I CA -1.259 60.119 61.300 0.131 0.000 1.017 74 I CB 2.385 40.444 38.000 0.098 0.000 1.226 74 I HN 1.691 nan 8.210 nan 0.000 0.443 75 A N 4.472 127.543 122.820 0.419 0.000 2.427 75 A HA 0.721 5.042 4.320 0.001 0.000 0.298 75 A C -1.639 176.129 177.584 0.308 0.000 1.036 75 A CA -0.491 51.770 52.037 0.374 0.000 0.701 75 A CB 1.566 20.829 19.000 0.438 0.000 1.250 75 A HN 0.739 nan 8.150 nan 0.000 0.412 76 L N 2.166 123.509 121.223 0.199 0.000 2.343 76 L HA 0.860 5.201 4.340 0.001 0.000 0.275 76 L C 0.354 177.323 176.870 0.166 0.000 1.056 76 L CA 0.626 55.578 54.840 0.187 0.000 0.804 76 L CB 1.776 43.902 42.059 0.111 0.000 1.203 76 L HN 0.917 nan 8.230 nan 0.000 0.440 77 T N 1.215 115.898 114.554 0.215 0.000 3.031 77 T HA 0.307 4.658 4.350 0.001 0.000 0.305 77 T C -0.539 174.244 174.700 0.139 0.000 0.985 77 T CA -0.830 61.364 62.100 0.157 0.000 1.008 77 T CB 0.650 69.628 68.868 0.184 0.000 1.005 77 T HN 0.669 nan 8.240 nan 0.000 0.444 78 K N 4.446 124.894 120.400 0.080 0.000 2.171 78 K HA 0.253 4.573 4.320 0.001 0.000 0.274 78 K C 0.589 177.224 176.600 0.059 0.000 1.110 78 K CA -0.374 55.950 56.287 0.062 0.000 0.952 78 K CB -0.156 32.367 32.500 0.039 0.000 1.309 78 K HN 0.874 nan 8.250 nan 0.000 0.414 79 T N 0.242 114.843 114.554 0.078 0.000 2.900 79 T HA -0.040 4.310 4.350 0.001 0.000 0.307 79 T C 1.618 176.344 174.700 0.045 0.000 1.065 79 T CA -0.126 62.017 62.100 0.071 0.000 1.105 79 T CB 1.358 70.283 68.868 0.095 0.000 0.979 79 T HN 0.555 nan 8.240 nan 0.000 0.544 80 S N 1.692 117.413 115.700 0.036 0.000 2.369 80 S HA -0.192 4.278 4.470 0.001 0.000 0.225 80 S C 2.117 176.731 174.600 0.022 0.000 1.043 80 S CA 1.530 59.744 58.200 0.024 0.000 1.074 80 S CB -1.369 61.843 63.200 0.020 0.000 0.962 80 S HN 1.060 nan 8.310 nan 0.000 0.433 81 E N 1.008 121.223 120.200 0.024 0.000 2.132 81 E HA 0.382 4.733 4.350 0.001 0.000 0.193 81 E C 1.970 178.582 176.600 0.020 0.000 0.951 81 E CA 0.710 57.122 56.400 0.019 0.000 0.843 81 E CB -1.108 28.602 29.700 0.017 0.000 0.807 81 E HN 0.453 nan 8.360 nan 0.000 0.467 82 L N 0.374 121.613 121.223 0.027 0.000 2.447 82 L HA 0.281 4.622 4.340 0.001 0.000 0.225 82 L C 1.660 178.541 176.870 0.019 0.000 1.148 82 L CA 1.167 56.021 54.840 0.023 0.000 0.808 82 L CB -1.132 40.947 42.059 0.035 0.000 0.928 82 L HN 0.671 nan 8.230 nan 0.000 0.448 83 G N -0.548 108.267 108.800 0.025 0.000 2.828 83 G HA2 -0.224 3.736 3.960 0.001 0.000 0.463 83 G HA3 -0.224 3.736 3.960 0.001 0.000 0.463 83 G C -0.304 174.615 174.900 0.032 0.000 1.394 83 G CA -0.646 44.467 45.100 0.023 0.000 0.862 83 G HN 0.219 nan 8.290 nan 0.000 0.540 84 E N 0.082 120.299 120.200 0.029 0.000 2.442 84 E HA 0.321 4.672 4.350 0.001 0.000 0.262 84 E C 0.765 177.380 176.600 0.026 0.000 1.004 84 E CA 0.458 56.882 56.400 0.040 0.000 0.928 84 E CB 0.748 30.467 29.700 0.032 0.000 0.937 84 E HN 0.607 nan 8.360 nan 0.000 0.446 85 R N 2.665 123.196 120.500 0.052 0.000 2.643 85 R HA 0.376 4.717 4.340 0.001 0.000 0.269 85 R C -1.216 175.084 176.300 0.000 0.000 1.037 85 R CA -0.600 55.486 56.100 -0.024 0.000 0.894 85 R CB 1.265 31.540 30.300 -0.041 0.000 1.238 85 R HN 0.474 nan 8.270 nan 0.000 0.459 86 I N 1.977 122.448 120.570 -0.166 0.000 2.676 86 I HA 0.373 4.543 4.170 0.001 0.000 0.309 86 I C -0.985 174.919 176.117 -0.356 0.000 0.990 86 I CA -0.689 60.559 61.300 -0.087 0.000 1.168 86 I CB 1.559 39.529 38.000 -0.050 0.000 1.343 86 I HN 0.619 nan 8.210 nan 0.000 0.482 87 W N 3.536 124.820 121.300 -0.026 0.000 2.604 87 W HA 0.198 4.858 4.660 0.001 0.000 0.302 87 W C -0.823 175.743 176.519 0.079 0.000 1.013 87 W CA -0.833 56.506 57.345 -0.010 0.000 1.338 87 W CB 0.797 30.281 29.460 0.040 0.000 1.233 87 W HN 0.327 nan 8.180 nan 0.000 0.390 88 D N 1.361 121.895 120.400 0.224 0.000 2.383 88 D HA -0.014 4.626 4.640 0.001 0.000 0.245 88 D C 1.183 177.559 176.300 0.127 0.000 1.263 88 D CA -0.141 53.938 54.000 0.131 0.000 0.936 88 D CB 1.335 42.185 40.800 0.085 0.000 1.053 88 D HN 0.261 nan 8.370 nan 0.000 0.507 89 V N 3.224 123.125 119.914 -0.023 0.000 2.418 89 V HA -0.397 3.724 4.120 0.001 0.000 0.258 89 V C 2.094 178.180 176.094 -0.014 0.000 1.088 89 V CA 2.608 64.855 62.300 -0.088 0.000 1.091 89 V CB -0.605 30.841 31.823 -0.627 0.000 0.669 89 V HN 0.728 nan 8.190 nan 0.000 0.461 90 A N -0.168 122.627 122.820 -0.043 0.000 1.953 90 A HA -0.331 3.990 4.320 0.001 0.000 0.212 90 A C 2.119 179.737 177.584 0.057 0.000 1.250 90 A CA 3.397 55.431 52.037 -0.005 0.000 0.726 90 A CB -1.637 17.359 19.000 -0.007 0.000 0.837 90 A HN 0.728 nan 8.150 nan 0.000 0.481 91 D N -3.786 116.662 120.400 0.081 0.000 2.216 91 D HA 0.046 4.686 4.640 0.001 0.000 0.208 91 D C 1.850 178.211 176.300 0.102 0.000 0.960 91 D CA 1.215 55.258 54.000 0.070 0.000 0.861 91 D CB -0.335 40.490 40.800 0.041 0.000 0.985 91 D HN 0.491 nan 8.370 nan 0.000 0.493 92 Y N -0.348 120.033 120.300 0.135 0.000 2.523 92 Y HA 0.346 4.896 4.550 0.001 0.000 0.279 92 Y C 1.885 178.004 175.900 0.365 0.000 1.139 92 Y CA 0.335 58.571 58.100 0.227 0.000 1.296 92 Y CB 0.457 39.029 38.460 0.187 0.000 1.045 92 Y HN 0.188 nan 8.280 nan 0.000 0.538 93 I N -0.748 120.098 120.570 0.460 0.000 4.139 93 I HA 0.074 4.244 4.170 0.001 0.000 0.320 93 I C -0.150 176.168 176.117 0.335 0.000 1.290 93 I CA 0.337 61.894 61.300 0.427 0.000 1.253 93 I CB 0.731 38.946 38.000 0.358 0.000 1.122 93 I HN -0.173 nan 8.210 nan 0.000 0.421 94 I N 4.190 124.919 120.570 0.264 0.000 2.337 94 I HA 0.297 4.467 4.170 0.001 0.000 0.285 94 I C -2.682 173.559 176.117 0.206 0.000 1.041 94 I CA -1.493 59.972 61.300 0.275 0.000 1.199 94 I CB 1.002 39.133 38.000 0.220 0.000 1.370 94 I HN -0.215 nan 8.210 nan 0.000 0.470 95 P HA 0.505 nan 4.420 nan 0.000 0.304 95 P C -2.608 174.786 177.300 0.157 0.000 1.406 95 P CA -1.580 61.553 63.100 0.055 0.000 0.948 95 P CB 1.866 33.413 31.700 -0.256 0.000 0.972 96 P HA 0.423 nan 4.420 nan 0.000 0.346 96 P C -0.963 176.399 177.300 0.105 0.000 1.263 96 P CA -0.561 62.565 63.100 0.043 0.000 0.777 96 P CB 0.544 32.238 31.700 -0.010 0.000 1.541 97 Q N -0.115 119.726 119.800 0.068 0.000 2.490 97 Q HA 0.369 4.710 4.340 0.001 0.000 0.226 97 Q C -0.228 175.815 176.000 0.072 0.000 1.132 97 Q CA -0.024 55.824 55.803 0.075 0.000 0.928 97 Q CB -0.075 28.686 28.738 0.038 0.000 1.299 97 Q HN 0.247 nan 8.270 nan 0.000 0.528 98 E N 1.561 121.832 120.200 0.117 0.000 2.342 98 E HA 0.018 4.368 4.350 0.001 0.000 0.257 98 E C 0.391 177.043 176.600 0.087 0.000 1.150 98 E CA -0.247 56.218 56.400 0.108 0.000 0.926 98 E CB 0.746 30.543 29.700 0.161 0.000 1.074 98 E HN 0.501 nan 8.360 nan 0.000 0.449 99 D N 1.396 121.838 120.400 0.069 0.000 2.119 99 D HA -0.120 4.520 4.640 0.001 0.000 0.199 99 D C 1.411 177.751 176.300 0.067 0.000 0.987 99 D CA 1.875 55.906 54.000 0.052 0.000 0.858 99 D CB -0.975 39.847 40.800 0.037 0.000 1.008 99 D HN 0.486 nan 8.370 nan 0.000 0.450 100 G N -0.061 108.793 108.800 0.090 0.000 2.688 100 G HA2 0.096 4.056 3.960 0.001 0.000 0.214 100 G HA3 0.096 4.056 3.960 0.001 0.000 0.214 100 G C 0.787 175.820 174.900 0.222 0.000 1.211 100 G CA 0.556 45.727 45.100 0.117 0.000 0.853 100 G HN 0.406 nan 8.290 nan 0.000 0.591 101 S N 0.077 115.912 115.700 0.225 0.000 2.614 101 S HA 0.439 4.910 4.470 0.001 0.000 0.251 101 S C -0.312 174.588 174.600 0.500 0.000 1.388 101 S CA 0.761 59.139 58.200 0.296 0.000 0.973 101 S CB -0.045 63.235 63.200 0.133 0.000 0.926 101 S HN 0.925 nan 8.310 nan 0.000 0.580 102 F N -2.272 117.784 119.950 0.178 0.000 2.793 102 F HA 0.623 5.151 4.527 0.001 0.000 0.316 102 F C -1.672 174.335 175.800 0.345 0.000 1.147 102 F CA -1.574 56.562 58.000 0.227 0.000 0.930 102 F CB 0.757 39.861 39.000 0.173 0.000 1.277 102 F HN 0.464 nan 8.300 nan 0.000 0.443 103 F N 2.998 123.106 119.950 0.263 0.000 2.518 103 F HA 0.805 5.332 4.527 0.001 0.000 0.323 103 F C -1.747 174.243 175.800 0.317 0.000 1.129 103 F CA -0.991 57.127 58.000 0.197 0.000 0.920 103 F CB 1.888 41.042 39.000 0.258 0.000 1.160 103 F HN 0.507 nan 8.300 nan 0.000 0.440 104 V N 7.117 126.760 119.914 -0.451 0.000 2.398 104 V HA 0.322 4.442 4.120 0.001 0.000 0.286 104 V C -0.358 175.405 176.094 -0.551 0.000 1.026 104 V CA -0.824 61.377 62.300 -0.165 0.000 0.868 104 V CB 1.243 33.211 31.823 0.243 0.000 0.982 104 V HN 0.712 nan 8.190 nan 0.000 0.443 105 L N 5.227 126.374 121.223 -0.127 0.000 2.380 105 L HA 0.448 4.788 4.340 0.001 0.000 0.273 105 L C 1.165 178.036 176.870 0.003 0.000 1.138 105 L CA 1.305 56.143 54.840 -0.004 0.000 0.832 105 L CB 1.514 43.713 42.059 0.233 0.000 1.124 105 L HN 0.949 nan 8.230 nan 0.000 0.454 106 T N 0.033 114.574 114.554 -0.022 0.000 3.048 106 T HA 0.371 4.721 4.350 0.001 0.000 0.254 106 T C 0.531 175.195 174.700 -0.061 0.000 0.942 106 T CA -0.242 61.837 62.100 -0.035 0.000 0.931 106 T CB 0.033 68.858 68.868 -0.072 0.000 1.220 106 T HN 0.431 nan 8.240 nan 0.000 0.503 107 N N 0.500 119.205 118.700 0.009 0.000 2.610 107 N HA 0.758 5.499 4.740 0.001 0.000 0.264 107 N C -1.731 173.868 175.510 0.149 0.000 1.348 107 N CA -0.768 52.294 53.050 0.019 0.000 0.819 107 N CB 2.465 40.932 38.487 -0.033 0.000 1.521 107 N HN 0.589 nan 8.380 nan 0.000 0.497 108 M N -0.254 119.420 119.600 0.123 0.000 2.605 108 M HA 0.515 4.995 4.480 0.001 0.000 0.281 108 M C -1.726 174.640 176.300 0.109 0.000 1.166 108 M CA -0.718 54.664 55.300 0.136 0.000 0.875 108 M CB 1.838 34.463 32.600 0.042 0.000 1.732 108 M HN 0.215 nan 8.290 nan 0.000 0.504 109 I N 2.735 123.359 120.570 0.091 0.000 2.410 109 I HA 0.526 4.696 4.170 0.001 0.000 0.286 109 I C -1.154 174.962 176.117 -0.003 0.000 1.009 109 I CA -0.643 60.689 61.300 0.052 0.000 1.111 109 I CB 1.965 40.009 38.000 0.074 0.000 1.262 109 I HN 0.641 nan 8.210 nan 0.000 0.443 110 I N 5.889 126.467 120.570 0.013 0.000 2.354 110 I HA 0.271 4.442 4.170 0.001 0.000 0.286 110 I C -0.295 175.820 176.117 -0.004 0.000 1.007 110 I CA -0.243 61.057 61.300 0.000 0.000 1.167 110 I CB 1.671 39.706 38.000 0.059 0.000 1.320 110 I HN 0.515 nan 8.210 nan 0.000 0.458 111 T N 3.344 117.876 114.554 -0.037 0.000 2.771 111 T HA 0.526 4.877 4.350 0.001 0.000 0.281 111 T C 0.247 174.929 174.700 -0.029 0.000 0.982 111 T CA -0.668 61.418 62.100 -0.023 0.000 0.978 111 T CB 1.632 70.482 68.868 -0.029 0.000 0.930 111 T HN 0.706 nan 8.240 nan 0.000 0.447 112 T N -0.346 114.209 114.554 0.002 0.000 2.724 112 T HA 0.490 4.841 4.350 0.001 0.000 0.274 112 T C 0.566 175.286 174.700 0.034 0.000 0.984 112 T CA -0.651 61.457 62.100 0.014 0.000 1.024 112 T CB 0.708 69.595 68.868 0.031 0.000 1.320 112 T HN 0.407 nan 8.240 nan 0.000 0.555 113 N N 0.405 119.137 118.700 0.052 0.000 2.661 113 N HA -0.190 4.550 4.740 0.001 0.000 0.249 113 N C -0.092 175.478 175.510 0.100 0.000 1.142 113 N CA 0.906 53.999 53.050 0.072 0.000 0.727 113 N CB -1.244 37.275 38.487 0.053 0.000 1.099 113 N HN 0.740 nan 8.380 nan 0.000 0.558 114 Q N -0.313 119.544 119.800 0.096 0.000 2.395 114 Q HA 0.243 4.583 4.340 0.001 0.000 0.271 114 Q C 0.521 176.725 176.000 0.339 0.000 1.026 114 Q CA 1.171 57.083 55.803 0.180 0.000 0.900 114 Q CB 0.622 29.418 28.738 0.096 0.000 1.266 114 Q HN 0.552 nan 8.270 nan 0.000 0.430 115 T N -1.635 113.180 114.554 0.434 0.000 2.843 115 T HA 0.228 4.579 4.350 0.001 0.000 0.302 115 T C -0.819 173.964 174.700 0.139 0.000 1.232 115 T CA -1.156 61.185 62.100 0.402 0.000 1.009 115 T CB 1.378 70.362 68.868 0.194 0.000 1.254 115 T HN 0.327 nan 8.240 nan 0.000 0.504 116 Q N 1.245 120.935 119.800 -0.183 0.000 2.281 116 Q HA 0.572 4.913 4.340 0.001 0.000 0.267 116 Q C -0.288 175.616 176.000 -0.159 0.000 1.053 116 Q CA 0.223 55.792 55.803 -0.391 0.000 0.905 116 Q CB 0.890 29.370 28.738 -0.431 0.000 1.195 116 Q HN 0.794 nan 8.270 nan 0.000 0.398 117 S N 0.397 116.018 115.700 -0.131 0.000 2.643 117 S HA 0.618 5.089 4.470 0.001 0.000 0.266 117 S C -1.422 173.152 174.600 -0.044 0.000 1.130 117 S CA -0.350 57.816 58.200 -0.057 0.000 0.817 117 S CB 0.873 64.067 63.200 -0.009 0.000 1.107 117 S HN 0.570 nan 8.310 nan 0.000 0.471 118 K N -0.082 120.305 120.400 -0.022 0.000 2.098 118 K HA 0.908 5.229 4.320 0.001 0.000 0.258 118 K C 0.115 176.719 176.600 0.006 0.000 0.973 118 K CA -0.036 56.245 56.287 -0.011 0.000 0.898 118 K CB -0.040 32.454 32.500 -0.010 0.000 1.057 118 K HN 1.957 nan 8.250 nan 0.000 0.447 119 c N -2.242 116.367 118.600 0.014 0.000 3.197 119 c HA 0.802 5.372 4.570 0.001 0.000 0.343 119 c C 0.011 174.127 174.090 0.042 0.000 1.291 119 c CA -0.904 55.442 56.329 0.028 0.000 1.191 119 c CB 0.759 43.293 42.510 0.040 0.000 1.444 119 c HN 1.615 nan 8.230 nan 0.000 0.468 120 A N 1.074 123.933 122.820 0.065 0.000 2.409 120 A HA 0.531 4.851 4.320 0.001 0.000 0.262 120 A C 0.333 177.995 177.584 0.131 0.000 1.113 120 A CA 0.149 52.249 52.037 0.104 0.000 0.790 120 A CB -0.011 19.083 19.000 0.156 0.000 1.046 120 A HN 0.878 nan 8.150 nan 0.000 0.496 121 E N 1.338 121.585 120.200 0.077 0.000 2.428 121 E HA -0.009 4.342 4.350 0.001 0.000 0.257 121 E C -0.169 176.437 176.600 0.010 0.000 1.197 121 E CA -0.194 56.230 56.400 0.040 0.000 0.974 121 E CB 0.334 30.035 29.700 0.002 0.000 0.976 121 E HN 0.686 nan 8.360 nan 0.000 0.463 122 N N 1.812 120.484 118.700 -0.048 0.000 2.520 122 N HA 0.140 4.880 4.740 0.001 0.000 0.273 122 N C -2.482 172.863 175.510 -0.275 0.000 1.155 122 N CA -1.327 51.620 53.050 -0.172 0.000 0.967 122 N CB 0.584 39.020 38.487 -0.084 0.000 1.092 122 N HN 0.097 nan 8.380 nan 0.000 0.457 123 P HA 0.019 nan 4.420 nan 0.000 0.257 123 P C -0.797 176.385 177.300 -0.197 0.000 1.189 123 P CA 0.785 63.653 63.100 -0.386 0.000 0.780 123 P CB 0.217 31.628 31.700 -0.481 0.000 0.772 124 T N 5.129 119.604 114.554 -0.132 0.000 3.041 124 T HA 0.249 4.599 4.350 0.001 0.000 0.321 124 T C -2.046 172.618 174.700 -0.060 0.000 1.184 124 T CA -1.167 60.883 62.100 -0.082 0.000 1.050 124 T CB 1.907 70.736 68.868 -0.066 0.000 1.159 124 T HN -0.030 nan 8.240 nan 0.000 0.469 125 P HA -0.123 nan 4.420 nan 0.000 0.217 125 P C 1.242 178.525 177.300 -0.027 0.000 1.148 125 P CA 1.050 64.131 63.100 -0.032 0.000 0.834 125 P CB 0.137 31.822 31.700 -0.025 0.000 0.783 126 A N -0.563 122.240 122.820 -0.028 0.000 2.016 126 A HA -0.084 4.236 4.320 0.001 0.000 0.217 126 A C 2.212 179.782 177.584 -0.024 0.000 1.162 126 A CA 1.769 53.792 52.037 -0.022 0.000 0.662 126 A CB -1.092 17.897 19.000 -0.019 0.000 0.812 126 A HN 0.342 nan 8.150 nan 0.000 0.450 127 S N -1.394 114.286 115.700 -0.034 0.000 2.492 127 S HA 0.059 4.530 4.470 0.001 0.000 0.218 127 S C 0.835 175.414 174.600 -0.036 0.000 1.016 127 S CA 0.483 58.661 58.200 -0.035 0.000 0.916 127 S CB -0.611 62.560 63.200 -0.048 0.000 0.791 127 S HN 0.289 nan 8.310 nan 0.000 0.513 128 T N 3.231 117.761 114.554 -0.039 0.000 2.930 128 T HA 0.446 4.797 4.350 0.001 0.000 0.306 128 T C 0.260 174.948 174.700 -0.021 0.000 1.045 128 T CA 0.101 62.181 62.100 -0.033 0.000 1.134 128 T CB 0.391 69.238 68.868 -0.034 0.000 0.961 128 T HN 0.766 nan 8.240 nan 0.000 0.545 129 c N 1.443 120.033 118.600 -0.017 0.000 3.090 129 c HA 0.780 5.350 4.570 0.001 0.000 0.305 129 c C 1.547 175.632 174.090 -0.008 0.000 1.292 129 c CA -0.107 56.214 56.329 -0.014 0.000 1.482 129 c CB 1.070 43.566 42.510 -0.023 0.000 1.897 129 c HN 0.951 nan 8.230 nan 0.000 0.469 130 T N -0.654 113.900 114.554 0.000 0.000 3.039 130 T HA 0.447 4.798 4.350 0.001 0.000 0.250 130 T C 0.595 175.306 174.700 0.018 0.000 1.052 130 T CA 0.977 63.083 62.100 0.009 0.000 1.125 130 T CB -0.381 68.496 68.868 0.015 0.000 0.908 130 T HN 1.958 nan 8.240 nan 0.000 0.473 131 S N -0.454 115.258 115.700 0.021 0.000 2.655 131 S HA 0.360 4.831 4.470 0.001 0.000 0.266 131 S C -0.151 174.482 174.600 0.054 0.000 1.149 131 S CA -0.738 57.499 58.200 0.062 0.000 0.818 131 S CB 0.443 63.717 63.200 0.123 0.000 1.130 131 S HN 0.163 nan 8.310 nan 0.000 0.476 132 H N 0.530 119.604 119.070 0.007 0.000 2.518 132 H HA 0.027 4.583 4.556 0.001 0.000 0.294 132 H C 2.530 177.861 175.328 0.004 0.000 1.083 132 H CA 2.126 58.177 56.048 0.006 0.000 1.264 132 H CB -0.610 29.155 29.762 0.005 0.000 1.370 132 H HN 0.726 nan 8.280 nan 0.000 0.560 133 R N 0.942 121.519 120.500 0.127 0.000 2.115 133 R HA -0.087 4.254 4.340 0.001 0.000 0.230 133 R C 1.616 177.942 176.300 0.042 0.000 1.111 133 R CA 1.782 57.924 56.100 0.069 0.000 0.976 133 R CB -0.820 29.510 30.300 0.051 0.000 0.870 133 R HN 0.412 nan 8.270 nan 0.000 0.445 134 D N -0.639 119.779 120.400 0.031 0.000 2.194 134 D HA 0.040 4.680 4.640 0.001 0.000 0.204 134 D C 0.299 176.603 176.300 0.007 0.000 0.964 134 D CA 0.696 54.704 54.000 0.013 0.000 0.846 134 D CB -0.289 40.514 40.800 0.004 0.000 0.962 134 D HN 0.502 nan 8.370 nan 0.000 0.490 135 c N 1.199 119.803 118.600 0.007 0.000 2.303 135 c HA 0.828 5.399 4.570 0.001 0.000 0.341 135 c C 0.774 174.872 174.090 0.014 0.000 1.244 135 c CA -0.628 55.701 56.329 0.001 0.000 1.765 135 c CB -0.552 41.947 42.510 -0.018 0.000 2.379 135 c HN 0.386 nan 8.230 nan 0.000 0.530 139 F N -0.466 119.484 119.950 -0.000 0.000 2.187 139 F HA 0.170 4.698 4.527 0.001 0.000 0.295 139 F C 2.671 178.471 175.800 -0.000 0.000 1.091 139 F CA 2.355 60.355 58.000 -0.000 0.000 1.308 139 F CB -1.342 37.657 39.000 -0.001 0.000 1.030 139 F HN 0.962 nan 8.300 nan 0.000 0.487 140 N N 0.804 119.503 118.700 -0.001 0.000 2.188 140 N HA -0.076 4.665 4.740 0.001 0.000 0.184 140 N C 1.816 177.326 175.510 -0.001 0.000 1.018 140 N CA 2.620 55.669 53.050 -0.002 0.000 0.858 140 N CB -1.999 36.486 38.487 -0.003 0.000 0.989 140 N HN 0.715 nan 8.380 nan 0.000 0.426 141 D N 0.215 120.615 120.400 -0.000 0.000 2.103 141 D HA 0.094 4.734 4.640 0.001 0.000 0.190 141 D C 2.373 178.676 176.300 0.004 0.000 0.997 141 D CA 2.705 56.705 54.000 0.001 0.000 0.833 141 D CB -1.057 39.742 40.800 -0.000 0.000 0.961 141 D HN 0.866 nan 8.370 nan 0.000 0.447 142 A N -0.351 122.471 122.820 0.004 0.000 2.125 142 A HA 0.235 4.556 4.320 0.001 0.000 0.219 142 A C 2.536 180.126 177.584 0.009 0.000 1.156 142 A CA 2.682 54.723 52.037 0.007 0.000 0.671 142 A CB -0.732 18.270 19.000 0.004 0.000 0.794 142 A HN 0.753 nan 8.150 nan 0.000 0.459 143 R N -0.481 120.023 120.500 0.006 0.000 2.210 143 R HA 0.351 4.691 4.340 0.001 0.000 0.203 143 R C 1.643 177.948 176.300 0.007 0.000 1.010 143 R CA 1.333 57.436 56.100 0.006 0.000 1.008 143 R CB -1.314 28.987 30.300 0.002 0.000 0.923 143 R HN 0.631 nan 8.270 nan 0.000 0.469 144 G N 0.224 109.029 108.800 0.008 0.000 3.137 144 G HA2 0.179 4.139 3.960 0.001 0.000 0.163 144 G HA3 0.179 4.139 3.960 0.001 0.000 0.163 144 G C 0.075 174.986 174.900 0.018 0.000 1.602 144 G CA 0.491 45.596 45.100 0.008 0.000 1.067 144 G HN 0.278 nan 8.290 nan 0.000 0.568 145 D N 0.260 120.671 120.400 0.019 0.000 2.269 145 D HA 0.251 4.891 4.640 0.001 0.000 0.208 145 D C 1.180 177.507 176.300 0.044 0.000 0.963 145 D CA 1.342 55.362 54.000 0.034 0.000 0.864 145 D CB 0.493 41.312 40.800 0.032 0.000 0.936 145 D HN 0.590 nan 8.370 nan 0.000 0.505 146 G N -1.060 107.757 108.800 0.029 0.000 2.315 146 G HA2 0.218 4.178 3.960 0.001 0.000 0.294 146 G HA3 0.218 4.178 3.960 0.001 0.000 0.294 146 G C -1.609 173.296 174.900 0.007 0.000 1.300 146 G CA -0.802 44.311 45.100 0.022 0.000 0.843 146 G HN -0.054 nan 8.290 nan 0.000 0.527 147 V N 1.078 120.989 119.914 -0.004 0.000 2.488 147 V HA 0.572 4.692 4.120 0.001 0.000 0.277 147 V C 1.303 177.393 176.094 -0.007 0.000 1.046 147 V CA 0.356 62.652 62.300 -0.007 0.000 0.986 147 V CB 0.736 32.550 31.823 -0.014 0.000 0.989 147 V HN 1.231 nan 8.190 nan 0.000 0.475 148 R N 2.894 123.391 120.500 -0.004 0.000 2.351 148 R HA 0.445 4.785 4.340 0.001 0.000 0.318 148 R C 0.327 176.625 176.300 -0.002 0.000 1.055 148 R CA 0.366 56.464 56.100 -0.003 0.000 0.968 148 R CB 0.317 30.616 30.300 -0.001 0.000 0.974 148 R HN 0.798 nan 8.270 nan 0.000 0.439 149 T N 1.408 115.961 114.554 -0.002 0.000 2.806 149 T HA 0.416 4.766 4.350 0.001 0.000 0.290 149 T C 1.897 176.603 174.700 0.010 0.000 0.966 149 T CA 0.349 62.452 62.100 0.004 0.000 1.060 149 T CB 1.121 69.990 68.868 0.002 0.000 0.927 149 T HN 0.739 nan 8.240 nan 0.000 0.485 150 G N 3.477 112.291 108.800 0.023 0.000 2.503 150 G HA2 -0.111 3.849 3.960 0.001 0.000 0.221 150 G HA3 -0.111 3.849 3.960 0.001 0.000 0.221 150 G C 0.969 175.898 174.900 0.048 0.000 1.131 150 G CA 1.001 46.124 45.100 0.040 0.000 0.756 150 G HN 1.172 nan 8.290 nan 0.000 0.572 151 R N -0.802 119.733 120.500 0.060 0.000 2.619 151 R HA 0.294 4.635 4.340 0.001 0.000 0.268 151 R C 0.327 176.532 176.300 -0.158 0.000 0.990 151 R CA 0.423 56.540 56.100 0.029 0.000 1.092 151 R CB -0.925 29.406 30.300 0.052 0.000 0.935 151 R HN 0.698 nan 8.270 nan 0.000 0.415 152 c N 3.401 121.709 118.600 -0.487 0.000 2.351 152 c HA 0.847 5.417 4.570 0.001 0.000 0.326 152 c C 0.041 173.954 174.090 -0.294 0.000 1.272 152 c CA 0.268 56.384 56.329 -0.355 0.000 1.650 152 c CB 0.173 42.478 42.510 -0.341 0.000 2.257 152 c HN 1.243 nan 8.230 nan 0.000 0.505 153 V N 4.052 123.889 119.914 -0.129 0.000 2.962 153 V HA 0.795 4.915 4.120 0.001 0.000 0.313 153 V C -0.105 175.982 176.094 -0.012 0.000 1.099 153 V CA -0.373 61.889 62.300 -0.063 0.000 0.971 153 V CB 1.602 33.407 31.823 -0.030 0.000 1.028 153 V HN 1.008 nan 8.190 nan 0.000 0.430 154 S N 2.026 117.727 115.700 0.002 0.000 2.455 154 S HA 0.248 4.718 4.470 0.001 0.000 0.278 154 S C 0.350 174.984 174.600 0.057 0.000 1.216 154 S CA -0.119 58.101 58.200 0.033 0.000 1.055 154 S CB 0.168 63.377 63.200 0.015 0.000 0.939 154 S HN 1.199 nan 8.310 nan 0.000 0.494 155 Y N 3.800 124.091 120.300 -0.015 0.000 2.497 155 Y HA 0.050 4.600 4.550 0.001 0.000 0.292 155 Y C 0.713 176.611 175.900 -0.004 0.000 1.137 155 Y CA 1.054 59.150 58.100 -0.008 0.000 1.285 155 Y CB -0.025 38.430 38.460 -0.007 0.000 0.991 155 Y HN 1.004 nan 8.280 nan 0.000 0.556 156 S N -2.514 113.148 115.700 -0.063 0.000 2.656 156 S HA 0.539 5.009 4.470 0.001 0.000 0.265 156 S C 0.555 175.145 174.600 -0.018 0.000 1.132 156 S CA -0.606 57.526 58.200 -0.114 0.000 0.819 156 S CB 0.303 63.435 63.200 -0.112 0.000 1.119 156 S HN 0.258 nan 8.310 nan 0.000 0.476 157 A N 1.251 124.059 122.820 -0.021 0.000 1.933 157 A HA 0.096 4.417 4.320 0.001 0.000 0.218 157 A C 2.099 179.695 177.584 0.019 0.000 1.175 157 A CA 2.224 54.260 52.037 -0.001 0.000 0.628 157 A CB -1.418 17.578 19.000 -0.006 0.000 0.814 157 A HN 0.998 nan 8.150 nan 0.000 0.444 158 S N -1.533 114.187 115.700 0.032 0.000 2.406 158 S HA 0.176 4.646 4.470 0.001 0.000 0.228 158 S C 0.802 175.436 174.600 0.057 0.000 1.020 158 S CA 0.939 59.165 58.200 0.044 0.000 0.965 158 S CB -0.399 62.833 63.200 0.053 0.000 0.798 158 S HN 0.811 nan 8.310 nan 0.000 0.488 159 V N -3.341 116.625 119.914 0.087 0.000 3.165 159 V HA 0.995 5.115 4.120 0.001 0.000 0.309 159 V C -0.899 175.256 176.094 0.101 0.000 1.267 159 V CA -0.932 61.424 62.300 0.093 0.000 1.067 159 V CB 1.412 33.301 31.823 0.110 0.000 1.082 159 V HN 0.092 nan 8.190 nan 0.000 0.451 160 K N -0.768 119.677 120.400 0.075 0.000 2.527 160 K HA 0.911 5.232 4.320 0.001 0.000 0.260 160 K C -0.667 175.953 176.600 0.034 0.000 0.937 160 K CA -0.088 56.234 56.287 0.058 0.000 0.826 160 K CB 1.524 34.037 32.500 0.021 0.000 1.359 160 K HN 1.836 nan 8.250 nan 0.000 0.434 161 T N -0.542 114.032 114.554 0.033 0.000 2.821 161 T HA 0.471 4.822 4.350 0.001 0.000 0.306 161 T C -0.810 173.887 174.700 -0.005 0.000 1.313 161 T CA -0.238 61.864 62.100 0.004 0.000 1.012 161 T CB 1.008 69.869 68.868 -0.011 0.000 1.298 161 T HN 0.938 nan 8.240 nan 0.000 0.502 162 c N 3.131 121.720 118.600 -0.018 0.000 2.634 162 c HA 0.287 4.857 4.570 0.001 0.000 0.418 162 c C 0.955 175.038 174.090 -0.012 0.000 1.373 162 c CA -0.174 56.140 56.329 -0.025 0.000 1.756 162 c CB -0.977 41.521 42.510 -0.019 0.000 2.589 162 c HN 0.873 nan 8.230 nan 0.000 0.602 163 E N 1.816 122.002 120.200 -0.024 0.000 2.366 163 E HA 0.478 4.828 4.350 0.001 0.000 0.266 163 E C -0.586 176.012 176.600 -0.003 0.000 1.051 163 E CA -0.227 56.168 56.400 -0.009 0.000 0.884 163 E CB 0.793 30.483 29.700 -0.018 0.000 1.006 163 E HN 0.642 nan 8.360 nan 0.000 0.417 164 V N 1.510 121.426 119.914 0.004 0.000 2.971 164 V HA 0.483 4.603 4.120 0.001 0.000 0.309 164 V C -0.764 175.327 176.094 -0.005 0.000 1.130 164 V CA -1.239 61.062 62.300 0.000 0.000 0.964 164 V CB 1.148 32.975 31.823 0.007 0.000 1.029 164 V HN 0.612 nan 8.190 nan 0.000 0.427 165 L N 1.753 122.965 121.223 -0.019 0.000 2.350 165 L HA 1.002 5.342 4.340 0.001 0.000 0.275 165 L C 0.321 177.159 176.870 -0.053 0.000 1.099 165 L CA 0.427 55.242 54.840 -0.041 0.000 0.808 165 L CB 0.896 42.920 42.059 -0.057 0.000 1.149 165 L HN 1.218 nan 8.230 nan 0.000 0.442 166 S N 0.620 116.273 115.700 -0.079 0.000 2.654 166 S HA 0.450 4.920 4.470 0.001 0.000 0.267 166 S C -2.154 172.388 174.600 -0.097 0.000 1.151 166 S CA -0.877 57.283 58.200 -0.067 0.000 0.873 166 S CB -0.234 62.986 63.200 0.033 0.000 1.181 166 S HN 0.605 nan 8.310 nan 0.000 0.489 167 W N 1.609 122.923 121.300 0.024 0.000 2.388 167 W HA 0.558 5.218 4.660 0.000 0.000 0.308 167 W C -0.101 176.430 176.519 0.020 0.000 1.263 167 W CA -0.368 56.991 57.345 0.025 0.000 1.286 167 W CB 0.697 30.170 29.460 0.021 0.000 1.294 167 W HN 0.584 nan 8.180 nan 0.000 0.493 168 c N 5.040 123.791 118.600 0.251 0.000 2.712 168 c HA 0.502 5.072 4.570 0.001 0.000 0.308 168 c C -2.050 172.126 174.090 0.143 0.000 1.201 168 c CA -1.915 54.505 56.329 0.151 0.000 1.554 168 c CB 1.852 44.415 42.510 0.088 0.000 2.117 168 c HN 0.346 nan 8.230 nan 0.000 0.480 169 P HA 0.113 nan 4.420 nan 0.000 0.268 169 P C -0.219 177.136 177.300 0.092 0.000 1.205 169 P CA -0.204 62.944 63.100 0.081 0.000 0.771 169 P CB 0.319 32.052 31.700 0.056 0.000 0.858 170 L N 2.076 123.354 121.223 0.092 0.000 2.499 170 L HA -0.012 4.329 4.340 0.001 0.000 0.281 170 L C 1.190 178.102 176.870 0.071 0.000 1.234 170 L CA 0.648 55.543 54.840 0.091 0.000 0.839 170 L CB -0.533 41.582 42.059 0.095 0.000 1.104 170 L HN 0.580 nan 8.230 nan 0.000 0.500 171 E N 3.013 123.245 120.200 0.054 0.000 2.360 171 E HA -0.000 4.350 4.350 0.001 0.000 0.269 171 E C -0.586 176.041 176.600 0.045 0.000 1.022 171 E CA -0.657 55.763 56.400 0.034 0.000 0.887 171 E CB 0.708 30.413 29.700 0.010 0.000 0.990 171 E HN 0.228 nan 8.360 nan 0.000 0.426 172 K N 4.703 125.129 120.400 0.044 0.000 2.379 172 K HA 0.178 4.498 4.320 0.001 0.000 0.284 172 K C 0.033 176.659 176.600 0.043 0.000 1.044 172 K CA -0.112 56.207 56.287 0.053 0.000 0.974 172 K CB 0.407 32.937 32.500 0.049 0.000 0.962 172 K HN 0.558 nan 8.250 nan 0.000 0.474 173 I N 4.888 125.484 120.570 0.043 0.000 2.389 173 I HA -0.029 4.142 4.170 0.001 0.000 0.295 173 I C 0.215 176.348 176.117 0.027 0.000 1.117 173 I CA -0.151 61.166 61.300 0.029 0.000 1.317 173 I CB -0.071 37.937 38.000 0.015 0.000 1.431 173 I HN 0.195 nan 8.210 nan 0.000 0.521 174 V N 2.047 121.978 119.914 0.028 0.000 3.188 174 V HA 0.545 4.665 4.120 0.001 0.000 0.305 174 V C -0.874 175.229 176.094 0.015 0.000 1.232 174 V CA -1.203 61.108 62.300 0.018 0.000 1.043 174 V CB 2.009 33.842 31.823 0.017 0.000 1.068 174 V HN 0.295 nan 8.190 nan 0.000 0.439 175 D N 1.846 122.240 120.400 -0.010 0.000 2.313 175 D HA 0.594 5.234 4.640 0.001 0.000 0.247 175 D C -2.515 173.737 176.300 -0.080 0.000 1.094 175 D CA -1.139 52.837 54.000 -0.041 0.000 0.925 175 D CB 0.711 41.480 40.800 -0.052 0.000 1.188 175 D HN 0.537 nan 8.370 nan 0.000 0.430 176 P HA 0.227 nan 4.420 nan 0.000 0.272 176 P C -2.510 174.675 177.300 -0.191 0.000 1.223 176 P CA -1.036 61.905 63.100 -0.264 0.000 0.784 176 P CB -0.398 30.840 31.700 -0.771 0.000 0.923 177 P HA 0.062 nan 4.420 nan 0.000 0.268 177 P C -0.354 176.879 177.300 -0.112 0.000 1.208 177 P CA 0.387 63.430 63.100 -0.095 0.000 0.777 177 P CB 0.320 31.978 31.700 -0.070 0.000 0.875 178 N N 1.948 120.599 118.700 -0.081 0.000 2.478 178 N HA 0.315 5.056 4.740 0.001 0.000 0.291 178 N C -2.781 172.697 175.510 -0.052 0.000 1.090 178 N CA -1.398 51.606 53.050 -0.076 0.000 0.911 178 N CB 1.008 39.448 38.487 -0.079 0.000 1.546 178 N HN 0.112 nan 8.380 nan 0.000 0.500 179 P HA 0.478 nan 4.420 nan 0.000 0.275 179 P C -2.665 174.596 177.300 -0.064 0.000 1.266 179 P CA -0.921 62.147 63.100 -0.053 0.000 0.793 179 P CB -0.350 31.328 31.700 -0.037 0.000 1.074 180 P HA -0.043 nan 4.420 nan 0.000 0.265 180 P C 0.600 177.851 177.300 -0.080 0.000 1.187 180 P CA 0.043 63.093 63.100 -0.083 0.000 0.766 180 P CB 0.252 31.912 31.700 -0.066 0.000 0.820 181 L N 3.289 124.448 121.223 -0.106 0.000 1.994 181 L HA -0.117 4.224 4.340 0.001 0.000 0.208 181 L C 1.469 178.236 176.870 -0.171 0.000 1.071 181 L CA 1.920 56.679 54.840 -0.135 0.000 0.745 181 L CB -0.983 40.964 42.059 -0.187 0.000 0.892 181 L HN 0.379 nan 8.230 nan 0.000 0.431 182 L N 0.205 121.304 121.223 -0.206 0.000 2.934 182 L HA 0.229 4.570 4.340 0.001 0.000 0.233 182 L C 1.693 178.505 176.870 -0.096 0.000 1.358 182 L CA 0.239 54.974 54.840 -0.174 0.000 1.233 182 L CB -1.513 40.438 42.059 -0.181 0.000 1.594 182 L HN 0.150 nan 8.230 nan 0.000 0.439 183 A N -0.460 122.317 122.820 -0.072 0.000 2.121 183 A HA -0.136 4.185 4.320 0.001 0.000 0.218 183 A C 1.724 179.233 177.584 -0.125 0.000 1.154 183 A CA 0.915 52.933 52.037 -0.031 0.000 0.679 183 A CB -0.141 18.846 19.000 -0.023 0.000 0.795 183 A HN 0.410 nan 8.150 nan 0.000 0.458 184 D N 0.291 120.575 120.400 -0.192 0.000 2.309 184 D HA -0.051 4.589 4.640 0.001 0.000 0.212 184 D C 1.994 177.852 176.300 -0.738 0.000 0.968 184 D CA 1.110 54.932 54.000 -0.296 0.000 0.882 184 D CB -0.160 40.560 40.800 -0.134 0.000 0.918 184 D HN 0.479 nan 8.370 nan 0.000 0.503 185 A N 0.790 123.060 122.820 -0.916 0.000 2.125 185 A HA -0.190 4.131 4.320 0.001 0.000 0.219 185 A C 2.034 178.866 177.584 -1.254 0.000 1.156 185 A CA 1.127 52.275 52.037 -1.482 0.000 0.671 185 A CB -0.465 18.249 19.000 -0.477 0.000 0.794 185 A HN 0.230 nan 8.150 nan 0.000 0.459 186 E N -0.336 119.175 120.200 -1.149 0.000 2.130 186 E HA -0.254 4.097 4.350 0.001 0.000 0.196 186 E C 2.174 178.321 176.600 -0.756 0.000 0.998 186 E CA 1.665 57.259 56.400 -1.344 0.000 0.806 186 E CB -0.128 29.245 29.700 -0.546 0.000 0.738 186 E HN 0.610 nan 8.360 nan 0.000 0.459 187 R N 0.212 120.392 120.500 -0.533 0.000 2.312 187 R HA 0.191 4.532 4.340 0.001 0.000 0.205 187 R C 0.668 176.935 176.300 -0.054 0.000 0.904 187 R CA 0.055 56.007 56.100 -0.246 0.000 1.052 187 R CB -0.985 29.221 30.300 -0.157 0.000 1.014 187 R HN 0.081 nan 8.270 nan 0.000 0.503 188 F N 0.216 120.070 119.950 -0.161 0.000 2.586 188 F HA 0.252 4.780 4.527 0.001 0.000 0.344 188 F C 1.259 177.000 175.800 -0.098 0.000 1.188 188 F CA 0.339 58.282 58.000 -0.095 0.000 1.359 188 F CB 1.131 40.095 39.000 -0.060 0.000 1.129 188 F HN 0.134 nan 8.300 nan 0.000 0.609 189 T N 1.876 116.515 114.554 0.141 0.000 2.886 189 T HA 0.468 4.818 4.350 0.001 0.000 0.292 189 T C -1.500 173.206 174.700 0.011 0.000 1.012 189 T CA -0.691 61.437 62.100 0.046 0.000 0.982 189 T CB 1.496 70.367 68.868 0.005 0.000 1.018 189 T HN 0.456 nan 8.240 nan 0.000 0.451 190 V N 6.629 126.551 119.914 0.013 0.000 2.483 190 V HA 0.788 4.908 4.120 0.001 0.000 0.295 190 V C -0.588 175.521 176.094 0.025 0.000 1.035 190 V CA -0.955 61.319 62.300 -0.043 0.000 0.896 190 V CB 1.287 33.049 31.823 -0.101 0.000 0.986 190 V HN 0.949 nan 8.190 nan 0.000 0.447 191 L N 7.960 129.167 121.223 -0.028 0.000 2.292 191 L HA 0.654 4.994 4.340 0.001 0.000 0.284 191 L C -0.659 176.226 176.870 0.025 0.000 1.065 191 L CA 0.356 55.208 54.840 0.020 0.000 0.806 191 L CB 0.988 43.037 42.059 -0.016 0.000 1.175 191 L HN 0.637 nan 8.230 nan 0.000 0.431 192 I N 5.410 126.056 120.570 0.127 0.000 2.439 192 I HA 0.375 4.545 4.170 0.001 0.000 0.283 192 I C -0.405 175.805 176.117 0.155 0.000 1.023 192 I CA -0.552 60.816 61.300 0.114 0.000 1.100 192 I CB 1.160 39.235 38.000 0.126 0.000 1.238 192 I HN 0.595 nan 8.210 nan 0.000 0.445 193 K N 5.247 125.709 120.400 0.103 0.000 2.123 193 K HA 0.452 4.773 4.320 0.001 0.000 0.259 193 K C -0.422 176.254 176.600 0.128 0.000 0.960 193 K CA -0.802 55.556 56.287 0.117 0.000 0.872 193 K CB 1.879 34.421 32.500 0.069 0.000 1.079 193 K HN 0.534 nan 8.250 nan 0.000 0.440 194 N N 2.535 121.333 118.700 0.162 0.000 2.664 194 N HA 0.020 4.760 4.740 0.001 0.000 0.268 194 N C -1.646 173.925 175.510 0.102 0.000 1.222 194 N CA -0.365 52.781 53.050 0.159 0.000 0.805 194 N CB 0.839 39.488 38.487 0.270 0.000 1.399 194 N HN 0.534 nan 8.380 nan 0.000 0.547 195 N N 3.439 122.139 118.700 -0.001 0.000 2.472 195 N HA 0.358 5.099 4.740 0.001 0.000 0.277 195 N C -0.581 174.800 175.510 -0.215 0.000 1.081 195 N CA -0.068 52.923 53.050 -0.097 0.000 0.973 195 N CB 0.662 39.104 38.487 -0.075 0.000 1.105 195 N HN 0.578 nan 8.380 nan 0.000 0.470 196 I N -0.463 119.872 120.570 -0.392 0.000 3.042 196 I HA 0.715 4.886 4.170 0.001 0.000 0.310 196 I C -0.651 175.210 176.117 -0.427 0.000 1.117 196 I CA -1.006 59.988 61.300 -0.511 0.000 1.003 196 I CB 2.167 39.606 38.000 -0.936 0.000 1.228 196 I HN 0.546 nan 8.210 nan 0.000 0.443 197 R N 2.459 122.722 120.500 -0.394 0.000 2.566 197 R HA 0.485 4.826 4.340 0.001 0.000 0.271 197 R C -2.245 173.896 176.300 -0.266 0.000 1.071 197 R CA -0.602 55.359 56.100 -0.230 0.000 0.915 197 R CB 1.406 31.621 30.300 -0.142 0.000 1.228 197 R HN 0.716 nan 8.270 nan 0.000 0.449 198 Y N 5.288 125.620 120.300 0.052 0.000 2.518 198 Y HA 0.302 4.852 4.550 0.001 0.000 0.344 198 Y C -1.684 174.204 175.900 -0.020 0.000 0.982 198 Y CA -2.240 55.880 58.100 0.033 0.000 1.234 198 Y CB 1.439 39.989 38.460 0.151 0.000 1.114 198 Y HN 0.568 nan 8.280 nan 0.000 0.515 199 P HA -0.262 nan 4.420 nan 0.000 0.216 199 P C 1.607 178.872 177.300 -0.059 0.000 1.157 199 P CA 1.724 64.810 63.100 -0.023 0.000 0.880 199 P CB 0.425 32.091 31.700 -0.057 0.000 0.791 200 K N -0.833 119.452 120.400 -0.192 0.000 1.991 200 K HA -0.122 4.198 4.320 0.001 0.000 0.212 200 K C 1.103 177.548 176.600 -0.259 0.000 1.049 200 K CA 1.495 57.570 56.287 -0.354 0.000 0.932 200 K CB -0.423 31.642 32.500 -0.724 0.000 0.717 200 K HN 0.020 nan 8.250 nan 0.000 0.441 201 F N 1.651 121.651 119.950 0.084 0.000 2.676 201 F HA 0.167 4.694 4.527 0.001 0.000 0.300 201 F C 0.346 176.228 175.800 0.136 0.000 1.160 201 F CA -0.580 57.460 58.000 0.068 0.000 1.401 201 F CB -1.153 37.840 39.000 -0.012 0.000 1.037 201 F HN 0.124 nan 8.300 nan 0.000 0.522 202 N N 1.697 120.531 118.700 0.223 0.000 2.700 202 N HA -0.314 4.427 4.740 0.001 0.000 0.265 202 N C -0.916 174.747 175.510 0.254 0.000 0.975 202 N CA 0.519 53.676 53.050 0.178 0.000 0.800 202 N CB -1.122 37.437 38.487 0.119 0.000 0.908 202 N HN 0.407 nan 8.380 nan 0.000 0.551 203 F N 0.967 121.001 119.950 0.141 0.000 2.578 203 F HA 0.568 5.096 4.527 0.001 0.000 0.311 203 F C -1.021 174.854 175.800 0.124 0.000 1.094 203 F CA -0.854 57.227 58.000 0.135 0.000 0.923 203 F CB 1.367 40.465 39.000 0.164 0.000 1.230 203 F HN 0.275 nan 8.300 nan 0.000 0.450 204 N N 4.652 122.866 118.700 -0.811 0.000 2.446 204 N HA 0.359 5.099 4.740 0.001 0.000 0.272 204 N C -2.242 172.879 175.510 -0.648 0.000 1.127 204 N CA -1.040 51.668 53.050 -0.571 0.000 0.896 204 N CB 2.972 41.300 38.487 -0.266 0.000 1.658 204 N HN 0.724 nan 8.380 nan 0.000 0.483 205 K N 0.759 120.895 120.400 -0.441 0.000 2.469 205 K HA 0.542 4.862 4.320 0.001 0.000 0.268 205 K C -1.422 175.081 176.600 -0.163 0.000 1.027 205 K CA -0.677 55.465 56.287 -0.241 0.000 0.893 205 K CB 2.517 34.993 32.500 -0.039 0.000 1.460 205 K HN 0.628 nan 8.250 nan 0.000 0.449 206 R N 1.062 121.593 120.500 0.051 0.000 2.686 206 R HA 0.192 4.532 4.340 0.001 0.000 0.283 206 R C 0.571 177.102 176.300 0.385 0.000 0.978 206 R CA -0.853 55.338 56.100 0.151 0.000 0.897 206 R CB 1.167 31.520 30.300 0.088 0.000 1.192 206 R HN 0.788 nan 8.270 nan 0.000 0.457 207 N N 2.262 121.266 118.700 0.507 0.000 2.334 207 N HA -0.150 4.591 4.740 0.001 0.000 0.187 207 N C 0.293 175.987 175.510 0.307 0.000 1.016 207 N CA 1.298 54.628 53.050 0.467 0.000 0.879 207 N CB -0.092 38.669 38.487 0.456 0.000 0.965 207 N HN 0.548 nan 8.380 nan 0.000 0.438 208 I N 1.576 122.291 120.570 0.242 0.000 2.322 208 I HA 0.060 4.230 4.170 0.001 0.000 0.292 208 I C -0.103 176.111 176.117 0.161 0.000 1.060 208 I CA -0.797 60.611 61.300 0.180 0.000 1.309 208 I CB 0.472 38.555 38.000 0.139 0.000 1.415 208 I HN -0.083 nan 8.210 nan 0.000 0.492 209 L N 9.869 131.183 121.223 0.151 0.000 2.452 209 L HA 0.182 4.523 4.340 0.001 0.000 0.267 209 L C -1.306 175.623 176.870 0.099 0.000 1.188 209 L CA -0.926 53.992 54.840 0.130 0.000 0.821 209 L CB -0.230 41.898 42.059 0.115 0.000 1.102 209 L HN 0.362 nan 8.230 nan 0.000 0.470 210 P HA -0.041 nan 4.420 nan 0.000 0.222 210 P C 1.229 178.561 177.300 0.052 0.000 1.153 210 P CA 1.300 64.440 63.100 0.067 0.000 0.798 210 P CB -0.031 31.707 31.700 0.064 0.000 0.796 211 N N 0.497 119.225 118.700 0.048 0.000 2.272 211 N HA -0.101 4.639 4.740 0.001 0.000 0.185 211 N C 0.913 176.425 175.510 0.003 0.000 1.014 211 N CA 0.724 53.788 53.050 0.022 0.000 0.870 211 N CB -1.140 37.355 38.487 0.014 0.000 0.975 211 N HN 0.148 nan 8.380 nan 0.000 0.433 212 I N 2.132 122.717 120.570 0.024 0.000 2.436 212 I HA 0.105 4.275 4.170 0.001 0.000 0.289 212 I C -0.216 175.942 176.117 0.069 0.000 1.083 212 I CA -0.700 60.618 61.300 0.031 0.000 1.372 212 I CB 0.168 38.230 38.000 0.103 0.000 1.408 212 I HN 0.472 nan 8.210 nan 0.000 0.516 213 N N 3.643 122.380 118.700 0.063 0.000 2.399 213 N HA 0.107 4.847 4.740 0.001 0.000 0.250 213 N C 0.603 176.187 175.510 0.123 0.000 1.272 213 N CA -0.594 52.505 53.050 0.081 0.000 0.928 213 N CB 0.537 39.063 38.487 0.065 0.000 1.158 213 N HN 0.449 nan 8.380 nan 0.000 0.463 214 S N -0.081 115.671 115.700 0.087 0.000 2.387 214 S HA -0.108 4.363 4.470 0.001 0.000 0.226 214 S C 1.637 176.285 174.600 0.079 0.000 1.026 214 S CA 0.673 58.918 58.200 0.076 0.000 0.972 214 S CB -0.356 62.873 63.200 0.049 0.000 0.814 214 S HN 0.605 nan 8.310 nan 0.000 0.477 215 S N 0.647 116.399 115.700 0.086 0.000 2.419 215 S HA -0.091 4.379 4.470 0.001 0.000 0.233 215 S C 1.524 176.191 174.600 0.112 0.000 1.016 215 S CA 0.903 59.150 58.200 0.079 0.000 0.974 215 S CB -0.399 62.842 63.200 0.067 0.000 0.786 215 S HN 0.697 nan 8.310 nan 0.000 0.492 216 Y N 2.342 122.651 120.300 0.016 0.000 2.163 216 Y HA 0.003 4.554 4.550 0.001 0.000 0.288 216 Y C 1.609 177.515 175.900 0.011 0.000 1.136 216 Y CA 1.243 59.351 58.100 0.013 0.000 1.147 216 Y CB -0.256 38.206 38.460 0.003 0.000 0.987 216 Y HN 0.111 nan 8.280 nan 0.000 0.509 217 L N -0.230 120.942 121.223 -0.084 0.000 2.633 217 L HA -0.116 4.225 4.340 0.001 0.000 0.235 217 L C 2.080 178.879 176.870 -0.119 0.000 1.163 217 L CA 0.985 55.723 54.840 -0.171 0.000 0.859 217 L CB -0.690 41.358 42.059 -0.019 0.000 0.973 217 L HN 0.254 nan 8.230 nan 0.000 0.451 218 T N -1.778 112.736 114.554 -0.066 0.000 3.023 218 T HA -0.142 4.208 4.350 0.001 0.000 0.266 218 T C 1.194 175.914 174.700 0.032 0.000 1.093 218 T CA 1.223 63.316 62.100 -0.010 0.000 1.129 218 T CB -0.021 68.857 68.868 0.016 0.000 0.899 218 T HN 0.515 nan 8.240 nan 0.000 0.491 219 H N -1.037 117.932 119.070 -0.169 0.000 3.664 219 H HA 0.264 4.820 4.556 0.001 0.000 0.265 219 H C 0.490 175.675 175.328 -0.239 0.000 1.147 219 H CA -0.605 55.347 56.048 -0.160 0.000 1.142 219 H CB -0.566 29.136 29.762 -0.100 0.000 1.870 219 H HN 0.437 nan 8.280 nan 0.000 0.820 220 c N 0.464 118.759 118.600 -0.509 0.000 2.705 220 c HA 0.673 5.243 4.570 0.001 0.000 0.382 220 c C 0.294 174.104 174.090 -0.467 0.000 1.322 220 c CA -0.327 55.616 56.329 -0.643 0.000 2.290 220 c CB 0.535 42.272 42.510 -1.288 0.000 2.650 220 c HN 0.214 nan 8.230 nan 0.000 0.695 221 V N 3.131 122.828 119.914 -0.361 0.000 2.655 221 V HA 0.303 4.424 4.120 0.001 0.000 0.301 221 V C -0.196 175.765 176.094 -0.221 0.000 1.082 221 V CA -0.330 61.808 62.300 -0.271 0.000 0.899 221 V CB 1.199 32.876 31.823 -0.243 0.000 1.014 221 V HN 0.971 nan 8.190 nan 0.000 0.429 222 F N 4.916 124.609 119.950 -0.428 0.000 2.647 222 F HA 0.334 4.862 4.527 0.001 0.000 0.363 222 F C 0.647 176.294 175.800 -0.256 0.000 1.130 222 F CA 1.471 59.195 58.000 -0.460 0.000 1.351 222 F CB 0.613 39.030 39.000 -0.972 0.000 1.026 222 F HN 0.668 nan 8.300 nan 0.000 0.607 223 S N 4.689 119.619 115.700 -1.283 0.000 2.570 223 S HA 0.301 4.772 4.470 0.001 0.000 0.286 223 S C 0.089 174.111 174.600 -0.963 0.000 1.143 223 S CA -0.985 56.666 58.200 -0.915 0.000 0.921 223 S CB 1.568 64.525 63.200 -0.405 0.000 1.108 223 S HN 0.888 nan 8.310 nan 0.000 0.456 224 R N 2.066 122.167 120.500 -0.666 0.000 2.091 224 R HA -0.018 4.323 4.340 0.001 0.000 0.238 224 R C 2.309 178.483 176.300 -0.211 0.000 1.136 224 R CA 2.721 58.627 56.100 -0.324 0.000 0.959 224 R CB -1.057 29.204 30.300 -0.065 0.000 0.856 224 R HN 0.855 nan 8.270 nan 0.000 0.437 225 K N -0.724 119.564 120.400 -0.186 0.000 1.991 225 K HA -0.049 4.272 4.320 0.001 0.000 0.207 225 K C 2.251 178.777 176.600 -0.122 0.000 1.045 225 K CA 1.858 58.074 56.287 -0.120 0.000 0.937 225 K CB -1.562 30.882 32.500 -0.093 0.000 0.720 225 K HN 0.619 nan 8.250 nan 0.000 0.438 226 T N -1.347 113.118 114.554 -0.149 0.000 2.837 226 T HA 0.013 4.364 4.350 0.001 0.000 0.248 226 T C 0.131 174.760 174.700 -0.119 0.000 1.033 226 T CA 0.889 62.920 62.100 -0.114 0.000 1.150 226 T CB -0.007 68.804 68.868 -0.094 0.000 0.865 226 T HN 0.320 nan 8.240 nan 0.000 0.425 227 D N 2.725 123.017 120.400 -0.180 0.000 2.483 227 D HA 0.336 4.976 4.640 0.001 0.000 0.281 227 D C -2.171 173.991 176.300 -0.230 0.000 1.174 227 D CA -2.006 51.920 54.000 -0.123 0.000 0.938 227 D CB 1.429 42.203 40.800 -0.042 0.000 1.002 227 D HN 0.266 nan 8.370 nan 0.000 0.501 228 P HA -0.020 nan 4.420 nan 0.000 0.225 228 P C 0.512 177.920 177.300 0.179 0.000 1.156 228 P CA 0.772 63.864 63.100 -0.012 0.000 0.787 228 P CB 0.552 32.269 31.700 0.029 0.000 0.802 229 D N -2.101 118.367 120.400 0.114 0.000 2.369 229 D HA 0.033 4.673 4.640 0.001 0.000 0.211 229 D C 0.007 176.402 176.300 0.159 0.000 1.077 229 D CA 0.019 54.104 54.000 0.142 0.000 0.842 229 D CB -0.325 40.529 40.800 0.091 0.000 0.947 229 D HN 0.099 nan 8.370 nan 0.000 0.509 230 c N 3.259 121.938 118.600 0.132 0.000 2.464 230 c HA 0.239 4.809 4.570 0.001 0.000 0.370 230 c C -1.500 172.457 174.090 -0.221 0.000 1.267 230 c CA -1.492 54.844 56.329 0.012 0.000 1.781 230 c CB 0.302 42.763 42.510 -0.082 0.000 2.431 230 c HN 0.076 nan 8.230 nan 0.000 0.556 231 P HA 0.182 nan 4.420 nan 0.000 0.257 231 P C -0.119 177.086 177.300 -0.158 0.000 1.281 231 P CA 0.617 63.624 63.100 -0.154 0.000 0.826 231 P CB -0.263 31.493 31.700 0.093 0.000 1.237 232 I N 0.508 120.895 120.570 -0.305 0.000 2.297 232 I HA 0.252 4.422 4.170 0.001 0.000 0.291 232 I C -0.039 175.913 176.117 -0.276 0.000 1.033 232 I CA -0.645 60.556 61.300 -0.166 0.000 1.253 232 I CB 0.291 38.196 38.000 -0.158 0.000 1.396 232 I HN -0.218 nan 8.210 nan 0.000 0.476 233 F N 4.986 124.906 119.950 -0.051 0.000 2.458 233 F HA 0.547 5.074 4.527 0.001 0.000 0.330 233 F C 0.550 176.331 175.800 -0.032 0.000 1.082 233 F CA -0.865 57.123 58.000 -0.021 0.000 0.995 233 F CB 1.255 40.220 39.000 -0.058 0.000 1.170 233 F HN 0.367 nan 8.300 nan 0.000 0.478 234 R N 2.663 123.249 120.500 0.143 0.000 2.312 234 R HA 0.389 4.729 4.340 0.001 0.000 0.311 234 R C 0.589 176.902 176.300 0.023 0.000 1.004 234 R CA -0.415 55.710 56.100 0.041 0.000 0.902 234 R CB 0.736 31.028 30.300 -0.014 0.000 1.073 234 R HN 0.891 nan 8.270 nan 0.000 0.457 235 L N 3.634 124.836 121.223 -0.035 0.000 2.013 235 L HA -0.171 4.169 4.340 0.001 0.000 0.212 235 L C 2.296 179.178 176.870 0.020 0.000 1.073 235 L CA 1.877 56.701 54.840 -0.026 0.000 0.753 235 L CB -0.682 41.321 42.059 -0.093 0.000 0.890 235 L HN 1.007 nan 8.230 nan 0.000 0.432 236 G N -0.190 108.492 108.800 -0.198 0.000 2.476 236 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 236 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 236 G C 1.112 176.026 174.900 0.023 0.000 1.164 236 G CA 1.221 46.264 45.100 -0.096 0.000 0.768 236 G HN 0.340 nan 8.290 nan 0.000 0.560 237 D N 0.236 120.630 120.400 -0.011 0.000 2.224 237 D HA -0.003 4.638 4.640 0.001 0.000 0.205 237 D C 2.524 178.766 176.300 -0.097 0.000 0.965 237 D CA 0.226 54.212 54.000 -0.023 0.000 0.852 237 D CB -0.045 40.755 40.800 0.000 0.000 0.947 237 D HN 0.405 nan 8.370 nan 0.000 0.494 238 I N 0.181 120.715 120.570 -0.059 0.000 2.163 238 I HA -0.210 3.960 4.170 0.001 0.000 0.240 238 I C 2.347 178.463 176.117 -0.002 0.000 1.081 238 I CA 0.578 61.776 61.300 -0.170 0.000 1.353 238 I CB -0.275 37.835 38.000 0.183 0.000 1.054 238 I HN -0.114 nan 8.210 nan 0.000 0.407 239 V N 1.330 121.360 119.914 0.193 0.000 2.252 239 V HA -0.271 3.850 4.120 0.001 0.000 0.249 239 V C 2.638 178.784 176.094 0.087 0.000 1.056 239 V CA 2.391 64.804 62.300 0.188 0.000 1.022 239 V CB -1.597 30.392 31.823 0.277 0.000 0.641 239 V HN 0.595 nan 8.190 nan 0.000 0.445 240 G N -0.458 108.377 108.800 0.059 0.000 2.446 240 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 240 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 240 G C 1.467 176.364 174.900 -0.004 0.000 1.168 240 G CA 1.050 46.165 45.100 0.025 0.000 0.771 240 G HN 0.543 nan 8.290 nan 0.000 0.551 241 E N 0.910 121.062 120.200 -0.079 0.000 2.267 241 E HA 0.005 4.355 4.350 0.001 0.000 0.197 241 E C 2.272 178.894 176.600 0.038 0.000 0.998 241 E CA 1.143 57.492 56.400 -0.085 0.000 0.830 241 E CB -0.391 29.089 29.700 -0.367 0.000 0.751 241 E HN 0.349 nan 8.360 nan 0.000 0.491 242 A N 0.166 123.025 122.820 0.065 0.000 2.278 242 A HA 0.080 4.400 4.320 0.001 0.000 0.212 242 A C -0.019 177.615 177.584 0.085 0.000 1.213 242 A CA 0.513 52.630 52.037 0.133 0.000 0.840 242 A CB -0.072 19.023 19.000 0.160 0.000 0.866 242 A HN 0.218 nan 8.150 nan 0.000 0.489 243 E N -0.157 120.080 120.200 0.060 0.000 2.553 243 E HA -0.131 4.220 4.350 0.001 0.000 0.264 243 E C -0.534 176.086 176.600 0.034 0.000 1.068 243 E CA 1.055 57.481 56.400 0.044 0.000 0.774 243 E CB -1.589 28.137 29.700 0.045 0.000 1.349 243 E HN 0.780 nan 8.360 nan 0.000 0.404 244 E N 0.084 120.305 120.200 0.035 0.000 2.442 244 E HA 0.554 4.904 4.350 0.001 0.000 0.261 244 E C -0.680 175.940 176.600 0.033 0.000 0.935 244 E CA -0.674 55.740 56.400 0.025 0.000 0.856 244 E CB 1.193 30.904 29.700 0.018 0.000 1.571 244 E HN 0.013 nan 8.360 nan 0.000 0.431 245 D N -0.172 120.242 120.400 0.024 0.000 2.788 245 D HA 0.191 4.831 4.640 0.001 0.000 0.247 245 D C -0.099 176.236 176.300 0.058 0.000 1.236 245 D CA -0.576 53.453 54.000 0.049 0.000 0.898 245 D CB 0.699 41.516 40.800 0.028 0.000 1.401 245 D HN 0.289 nan 8.370 nan 0.000 0.549 246 F N 2.473 122.414 119.950 -0.015 0.000 2.250 246 F HA -0.200 4.327 4.527 0.001 0.000 0.301 246 F C 1.866 177.643 175.800 -0.038 0.000 1.077 246 F CA 1.571 59.560 58.000 -0.018 0.000 1.348 246 F CB 0.484 39.475 39.000 -0.014 0.000 1.040 246 F HN 0.404 nan 8.300 nan 0.000 0.509 247 Q N 0.173 120.048 119.800 0.125 0.000 2.123 247 Q HA -0.035 4.306 4.340 0.001 0.000 0.196 247 Q C 2.469 178.446 176.000 -0.039 0.000 0.958 247 Q CA 1.615 57.449 55.803 0.052 0.000 0.841 247 Q CB -0.588 28.183 28.738 0.055 0.000 0.915 247 Q HN 0.675 nan 8.270 nan 0.000 0.455 248 I N -2.754 117.792 120.570 -0.039 0.000 3.291 248 I HA 0.007 4.178 4.170 0.001 0.000 0.279 248 I C 1.874 177.934 176.117 -0.095 0.000 1.294 248 I CA 0.850 62.114 61.300 -0.059 0.000 1.428 248 I CB -0.224 37.753 38.000 -0.038 0.000 1.070 248 I HN 0.070 nan 8.210 nan 0.000 0.478 249 M N 0.992 120.504 119.600 -0.146 0.000 2.534 249 M HA 0.252 4.733 4.480 0.001 0.000 0.263 249 M C 2.129 178.265 176.300 -0.274 0.000 1.152 249 M CA 0.892 56.072 55.300 -0.200 0.000 1.145 249 M CB 0.251 32.710 32.600 -0.235 0.000 1.333 249 M HN 0.297 nan 8.290 nan 0.000 0.477 250 A N -0.288 122.322 122.820 -0.351 0.000 2.167 250 A HA -0.020 4.300 4.320 0.001 0.000 0.214 250 A C 1.941 179.407 177.584 -0.196 0.000 1.151 250 A CA 1.089 52.904 52.037 -0.369 0.000 0.735 250 A CB -0.809 17.962 19.000 -0.382 0.000 0.802 250 A HN 0.416 nan 8.150 nan 0.000 0.467 251 V N -0.302 119.510 119.914 -0.170 0.000 2.255 251 V HA -0.080 4.040 4.120 0.001 0.000 0.243 251 V C 2.214 178.160 176.094 -0.247 0.000 1.038 251 V CA 2.441 64.633 62.300 -0.182 0.000 1.008 251 V CB -0.330 31.399 31.823 -0.156 0.000 0.645 251 V HN 0.603 nan 8.190 nan 0.000 0.449 252 R N -0.771 119.622 120.500 -0.178 0.000 2.397 252 R HA 0.378 4.719 4.340 0.001 0.000 0.241 252 R C 0.693 177.056 176.300 0.104 0.000 0.914 252 R CA 0.809 56.832 56.100 -0.129 0.000 1.071 252 R CB 0.460 30.704 30.300 -0.092 0.000 1.116 252 R HN 0.770 nan 8.270 nan 0.000 0.524 253 G N -1.120 107.701 108.800 0.036 0.000 2.795 253 G HA2 0.155 4.116 3.960 0.001 0.000 0.664 253 G HA3 0.155 4.116 3.960 0.001 0.000 0.664 253 G C -0.163 174.766 174.900 0.047 0.000 1.381 253 G CA -0.703 44.443 45.100 0.078 0.000 0.853 253 G HN 0.636 nan 8.290 nan 0.000 0.545 254 G N -2.511 106.302 108.800 0.021 0.000 2.340 254 G HA2 0.821 4.781 3.960 0.001 0.000 0.299 254 G HA3 0.821 4.781 3.960 0.001 0.000 0.299 254 G C -0.687 174.081 174.900 -0.221 0.000 1.291 254 G CA 0.666 45.744 45.100 -0.036 0.000 0.841 254 G HN 2.392 nan 8.290 nan 0.000 0.500 255 V N -2.464 117.303 119.914 -0.244 0.000 2.444 255 V HA 0.828 4.949 4.120 0.001 0.000 0.294 255 V C -0.298 175.597 176.094 -0.331 0.000 1.022 255 V CA -1.048 61.028 62.300 -0.374 0.000 0.850 255 V CB 1.558 33.202 31.823 -0.298 0.000 0.992 255 V HN 0.697 nan 8.190 nan 0.000 0.426 256 M N 4.550 123.847 119.600 -0.504 0.000 2.144 256 M HA 0.540 5.020 4.480 0.001 0.000 0.356 256 M C 0.573 176.788 176.300 -0.142 0.000 1.217 256 M CA -0.152 54.962 55.300 -0.310 0.000 1.087 256 M CB 1.089 33.446 32.600 -0.405 0.000 1.609 256 M HN 1.019 nan 8.290 nan 0.000 0.467 257 G N 3.337 112.114 108.800 -0.039 0.000 2.320 257 G HA2 0.500 4.461 3.960 0.001 0.000 0.300 257 G HA3 0.500 4.461 3.960 0.001 0.000 0.300 257 G C -0.563 174.332 174.900 -0.007 0.000 1.126 257 G CA -0.404 44.686 45.100 -0.017 0.000 0.896 257 G HN 0.549 nan 8.290 nan 0.000 0.436 258 V N 4.027 123.921 119.914 -0.033 0.000 2.270 258 V HA 0.171 4.291 4.120 0.001 0.000 0.263 258 V C 0.206 176.168 176.094 -0.221 0.000 1.066 258 V CA -0.468 61.702 62.300 -0.217 0.000 0.857 258 V CB 0.208 31.961 31.823 -0.116 0.000 1.099 258 V HN 0.758 nan 8.190 nan 0.000 0.476 259 Q N 4.589 124.234 119.800 -0.258 0.000 2.295 259 Q HA 0.540 4.880 4.340 0.001 0.000 0.259 259 Q C -0.627 175.249 176.000 -0.207 0.000 0.976 259 Q CA 0.060 55.809 55.803 -0.091 0.000 0.923 259 Q CB 1.640 30.402 28.738 0.039 0.000 1.185 259 Q HN 0.630 nan 8.270 nan 0.000 0.410 260 I N 2.534 122.986 120.570 -0.196 0.000 2.377 260 I HA 0.416 4.586 4.170 0.001 0.000 0.293 260 I C -0.029 175.740 176.117 -0.581 0.000 0.987 260 I CA -0.630 60.396 61.300 -0.457 0.000 1.185 260 I CB 1.412 39.184 38.000 -0.379 0.000 1.341 260 I HN 0.426 nan 8.210 nan 0.000 0.455 261 R N 5.731 125.763 120.500 -0.780 0.000 2.451 261 R HA 0.324 4.665 4.340 0.001 0.000 0.307 261 R C -1.976 173.934 176.300 -0.650 0.000 0.965 261 R CA -0.608 54.936 56.100 -0.927 0.000 0.865 261 R CB 1.182 30.959 30.300 -0.872 0.000 1.174 261 R HN 0.562 nan 8.270 nan 0.000 0.455 262 W N 4.335 125.405 121.300 -0.383 0.000 2.289 262 W HA 0.275 4.935 4.660 0.001 0.000 0.342 262 W C -0.612 175.905 176.519 -0.004 0.000 0.958 262 W CA -0.480 56.793 57.345 -0.120 0.000 1.492 262 W CB 1.119 30.558 29.460 -0.035 0.000 1.336 262 W HN 0.317 nan 8.180 nan 0.000 0.371 263 D N 2.288 122.765 120.400 0.129 0.000 2.303 263 D HA 0.422 5.063 4.640 0.001 0.000 0.236 263 D C -0.820 175.554 176.300 0.124 0.000 1.068 263 D CA -0.191 53.883 54.000 0.122 0.000 0.830 263 D CB 1.248 42.069 40.800 0.035 0.000 1.109 263 D HN 0.070 nan 8.370 nan 0.000 0.496 264 c N 1.931 120.572 118.600 0.067 0.000 2.431 264 c HA 0.291 4.861 4.570 0.001 0.000 0.321 264 c C -0.227 173.767 174.090 -0.159 0.000 1.202 264 c CA -1.021 55.292 56.329 -0.026 0.000 1.398 264 c CB 1.546 44.013 42.510 -0.072 0.000 2.047 264 c HN 0.497 nan 8.230 nan 0.000 0.465 265 D N 2.697 123.029 120.400 -0.113 0.000 2.393 265 D HA 0.156 4.796 4.640 0.001 0.000 0.232 265 D C 0.847 176.994 176.300 -0.255 0.000 1.192 265 D CA -0.263 53.638 54.000 -0.166 0.000 0.882 265 D CB 0.697 41.457 40.800 -0.067 0.000 1.038 265 D HN 0.402 nan 8.370 nan 0.000 0.499 266 L N 3.208 124.190 121.223 -0.402 0.000 2.478 266 L HA -0.074 4.266 4.340 0.001 0.000 0.223 266 L C 1.368 178.034 176.870 -0.341 0.000 1.140 266 L CA 0.933 55.482 54.840 -0.485 0.000 0.842 266 L CB -0.632 41.000 42.059 -0.711 0.000 0.953 266 L HN 0.503 nan 8.230 nan 0.000 0.452 267 D N -1.544 118.704 120.400 -0.254 0.000 2.277 267 D HA -0.111 4.529 4.640 0.001 0.000 0.208 267 D C 1.094 177.273 176.300 -0.203 0.000 0.962 267 D CA 0.538 54.437 54.000 -0.168 0.000 0.865 267 D CB 0.107 40.875 40.800 -0.053 0.000 0.939 267 D HN 0.018 nan 8.370 nan 0.000 0.510 268 M N 0.908 120.360 119.600 -0.248 0.000 2.267 268 M HA 0.326 4.807 4.480 0.001 0.000 0.303 268 M C -2.199 173.860 176.300 -0.402 0.000 1.164 268 M CA -2.616 52.448 55.300 -0.393 0.000 1.060 268 M CB -0.165 32.188 32.600 -0.413 0.000 1.455 268 M HN -0.173 nan 8.290 nan 0.000 0.483 269 P HA 0.074 nan 4.420 nan 0.000 0.266 269 P C 0.231 177.442 177.300 -0.148 0.000 1.195 269 P CA 0.323 63.206 63.100 -0.362 0.000 0.768 269 P CB -0.053 31.361 31.700 -0.477 0.000 0.838 270 Q N 1.618 121.425 119.800 0.011 0.000 2.561 270 Q HA -0.116 4.224 4.340 0.001 0.000 0.217 270 Q C 2.115 178.278 176.000 0.271 0.000 0.980 270 Q CA 1.814 57.733 55.803 0.192 0.000 0.927 270 Q CB -1.068 27.910 28.738 0.400 0.000 0.980 270 Q HN 0.534 nan 8.270 nan 0.000 0.525 271 S N -1.499 114.346 115.700 0.241 0.000 2.446 271 S HA -0.030 4.440 4.470 0.001 0.000 0.225 271 S C 1.164 176.035 174.600 0.451 0.000 1.016 271 S CA 0.721 59.120 58.200 0.330 0.000 0.943 271 S CB -0.228 63.169 63.200 0.328 0.000 0.786 271 S HN 0.856 nan 8.310 nan 0.000 0.508 272 W N 1.425 122.769 121.300 0.073 0.000 3.047 272 W HA 0.397 5.058 4.660 0.001 0.000 0.250 272 W C 1.097 177.656 176.519 0.067 0.000 1.314 272 W CA -1.584 55.792 57.345 0.051 0.000 1.540 272 W CB -1.464 28.008 29.460 0.020 0.000 1.127 272 W HN 0.236 nan 8.180 nan 0.000 0.679 273 c N 2.826 121.629 118.600 0.339 0.000 2.619 273 c HA 0.521 5.091 4.570 0.001 0.000 0.389 273 c C 0.374 174.662 174.090 0.330 0.000 1.314 273 c CA -0.128 56.396 56.329 0.325 0.000 1.678 273 c CB -1.651 41.101 42.510 0.403 0.000 2.398 273 c HN -0.100 nan 8.230 nan 0.000 0.582 274 V N 8.315 128.331 119.914 0.171 0.000 3.049 274 V HA 0.571 4.692 4.120 0.001 0.000 0.309 274 V C -2.290 173.562 176.094 -0.404 0.000 1.148 274 V CA -1.138 61.140 62.300 -0.036 0.000 0.990 274 V CB 2.624 34.443 31.823 -0.007 0.000 1.039 274 V HN 0.718 nan 8.190 nan 0.000 0.430 275 P HA 0.561 nan 4.420 nan 0.000 0.292 275 P C -0.650 176.250 177.300 -0.667 0.000 1.287 275 P CA -0.194 62.189 63.100 -1.195 0.000 0.800 275 P CB 0.660 31.520 31.700 -1.400 0.000 0.945 276 R N 2.485 122.612 120.500 -0.621 0.000 2.407 276 R HA 0.520 4.860 4.340 0.001 0.000 0.303 276 R C -0.939 175.085 176.300 -0.461 0.000 0.981 276 R CA -0.494 55.408 56.100 -0.329 0.000 0.905 276 R CB 0.050 30.238 30.300 -0.187 0.000 1.099 276 R HN 0.509 nan 8.270 nan 0.000 0.459 277 Y N 1.087 121.321 120.300 -0.110 0.000 2.342 277 Y HA 0.475 5.025 4.550 0.001 0.000 0.338 277 Y C 0.537 176.342 175.900 -0.159 0.000 0.965 277 Y CA -0.451 57.524 58.100 -0.207 0.000 1.159 277 Y CB 2.106 40.460 38.460 -0.177 0.000 1.157 277 Y HN 0.706 nan 8.280 nan 0.000 0.486 278 T N 3.201 117.621 114.554 -0.223 0.000 2.940 278 T HA 0.704 5.054 4.350 0.001 0.000 0.288 278 T C -0.986 173.447 174.700 -0.445 0.000 1.033 278 T CA -0.811 61.229 62.100 -0.100 0.000 1.033 278 T CB 1.164 70.036 68.868 0.007 0.000 1.079 278 T HN 0.203 nan 8.240 nan 0.000 0.496 279 F N 0.376 120.378 119.950 0.087 0.000 2.577 279 F HA 0.744 5.271 4.527 0.001 0.000 0.318 279 F C 0.469 176.303 175.800 0.057 0.000 1.065 279 F CA -1.067 56.977 58.000 0.073 0.000 0.929 279 F CB 2.033 41.087 39.000 0.090 0.000 1.237 279 F HN 0.173 nan 8.300 nan 0.000 0.468 280 R N 1.014 121.632 120.500 0.197 0.000 2.563 280 R HA 0.343 4.683 4.340 0.001 0.000 0.262 280 R C -1.411 174.923 176.300 0.057 0.000 1.128 280 R CA -1.157 55.002 56.100 0.099 0.000 0.969 280 R CB 2.701 33.029 30.300 0.047 0.000 1.251 280 R HN 0.633 nan 8.270 nan 0.000 0.442 281 R N 2.867 123.388 120.500 0.034 0.000 2.389 281 R HA 0.211 4.551 4.340 0.001 0.000 0.295 281 R C 0.151 176.439 176.300 -0.019 0.000 1.075 281 R CA 0.209 56.303 56.100 -0.010 0.000 1.005 281 R CB 0.477 30.771 30.300 -0.009 0.000 0.987 281 R HN 0.685 nan 8.270 nan 0.000 0.452 282 L N 2.179 123.376 121.223 -0.043 0.000 2.388 282 L HA 0.171 4.512 4.340 0.001 0.000 0.209 282 L C 0.401 177.259 176.870 -0.020 0.000 1.061 282 L CA 0.005 54.825 54.840 -0.034 0.000 0.834 282 L CB -0.352 41.678 42.059 -0.048 0.000 1.029 282 L HN 0.733 nan 8.230 nan 0.000 0.473 283 D N 0.237 120.624 120.400 -0.022 0.000 2.357 283 D HA -0.041 4.599 4.640 0.001 0.000 0.242 283 D C -0.268 176.033 176.300 0.002 0.000 1.153 283 D CA -0.264 53.739 54.000 0.004 0.000 0.918 283 D CB 0.750 41.563 40.800 0.022 0.000 1.181 283 D HN -0.125 nan 8.370 nan 0.000 0.435 284 N N 0.182 118.888 118.700 0.010 0.000 2.444 284 N HA 0.032 4.773 4.740 0.001 0.000 0.271 284 N C 0.596 176.109 175.510 0.006 0.000 1.069 284 N CA -0.398 52.656 53.050 0.006 0.000 0.965 284 N CB 1.193 39.685 38.487 0.008 0.000 1.092 284 N HN 0.309 nan 8.380 nan 0.000 0.476 285 K N 1.046 121.446 120.400 -0.000 0.000 2.031 285 K HA -0.068 4.253 4.320 0.001 0.000 0.205 285 K C 0.060 176.660 176.600 -0.001 0.000 1.049 285 K CA 0.444 56.730 56.287 -0.003 0.000 0.939 285 K CB -0.145 32.351 32.500 -0.007 0.000 0.717 285 K HN 0.534 nan 8.250 nan 0.000 0.438 286 D N 1.558 121.959 120.400 0.000 0.000 2.586 286 D HA -0.048 4.593 4.640 0.001 0.000 0.234 286 D C -1.819 174.482 176.300 0.002 0.000 1.132 286 D CA -1.287 52.713 54.000 0.000 0.000 0.860 286 D CB 1.020 41.821 40.800 0.001 0.000 1.159 286 D HN -0.101 nan 8.370 nan 0.000 0.490 287 P HA -0.042 nan 4.420 nan 0.000 0.216 287 P C -0.333 176.968 177.300 0.002 0.000 1.153 287 P CA 0.781 63.882 63.100 0.001 0.000 0.848 287 P CB 0.187 31.886 31.700 -0.002 0.000 0.787 288 D N -0.517 119.883 120.400 0.001 0.000 2.313 288 D HA 0.060 4.701 4.640 0.001 0.000 0.247 288 D C 0.646 176.948 176.300 0.002 0.000 1.094 288 D CA -0.016 53.985 54.000 0.001 0.000 0.925 288 D CB -0.026 40.774 40.800 -0.000 0.000 1.188 288 D HN -0.067 nan 8.370 nan 0.000 0.430 289 N N 1.141 119.842 118.700 0.002 0.000 2.818 289 N HA -0.194 4.546 4.740 0.001 0.000 0.250 289 N C -1.118 174.395 175.510 0.004 0.000 1.108 289 N CA 0.909 53.960 53.050 0.002 0.000 0.745 289 N CB -1.078 37.410 38.487 0.002 0.000 1.104 289 N HN 0.751 nan 8.380 nan 0.000 0.557 290 N N -1.978 116.725 118.700 0.004 0.000 3.308 290 N HA 0.606 5.347 4.740 0.001 0.000 0.276 290 N C -1.215 174.299 175.510 0.007 0.000 1.533 290 N CA 0.193 53.247 53.050 0.007 0.000 0.878 290 N CB 1.098 39.591 38.487 0.010 0.000 1.566 290 N HN 0.245 nan 8.380 nan 0.000 0.546 291 V N -4.495 115.424 119.914 0.009 0.000 3.147 291 V HA 0.884 5.005 4.120 0.001 0.000 0.306 291 V C 0.581 176.681 176.094 0.010 0.000 1.209 291 V CA -0.661 61.644 62.300 0.007 0.000 1.023 291 V CB 0.645 32.470 31.823 0.002 0.000 1.059 291 V HN 1.686 nan 8.190 nan 0.000 0.435 292 A N 0.895 123.718 122.820 0.006 0.000 2.466 292 A HA -0.081 4.239 4.320 0.001 0.000 0.295 292 A C -1.710 175.890 177.584 0.026 0.000 1.465 292 A CA 0.495 52.535 52.037 0.004 0.000 0.744 292 A CB -2.290 16.699 19.000 -0.018 0.000 1.098 292 A HN 0.883 nan 8.150 nan 0.000 0.402 293 P HA 0.403 nan 4.420 nan 0.000 0.264 293 P C 1.238 178.585 177.300 0.078 0.000 1.193 293 P CA 1.643 64.771 63.100 0.047 0.000 0.763 293 P CB 0.539 32.261 31.700 0.036 0.000 0.810 294 G N 2.454 111.304 108.800 0.084 0.000 2.525 294 G HA2 -0.229 3.731 3.960 0.001 0.000 0.248 294 G HA3 -0.229 3.731 3.960 0.001 0.000 0.248 294 G C -1.390 173.637 174.900 0.213 0.000 1.238 294 G CA -0.144 45.032 45.100 0.126 0.000 0.926 294 G HN 0.602 nan 8.290 nan 0.000 0.574 295 Y N 1.897 122.260 120.300 0.104 0.000 2.323 295 Y HA 0.525 5.075 4.550 0.001 0.000 0.322 295 Y C -0.289 175.694 175.900 0.138 0.000 1.133 295 Y CA -0.100 58.072 58.100 0.120 0.000 1.093 295 Y CB 1.159 39.696 38.460 0.128 0.000 1.203 295 Y HN 1.320 nan 8.280 nan 0.000 0.427 296 N N 4.206 122.730 118.700 -0.294 0.000 2.823 296 N HA 0.767 5.508 4.740 0.001 0.000 0.251 296 N C -1.850 173.414 175.510 -0.410 0.000 1.392 296 N CA -0.815 51.981 53.050 -0.423 0.000 0.864 296 N CB 2.359 40.372 38.487 -0.790 0.000 1.481 296 N HN 0.398 nan 8.380 nan 0.000 0.508 297 F N -3.096 116.627 119.950 -0.378 0.000 2.744 297 F HA 0.595 5.122 4.527 0.001 0.000 0.311 297 F C -1.525 174.176 175.800 -0.165 0.000 1.144 297 F CA -1.320 56.509 58.000 -0.284 0.000 0.938 297 F CB 1.264 40.085 39.000 -0.298 0.000 1.292 297 F HN 0.490 nan 8.300 nan 0.000 0.444 298 R N 1.860 122.442 120.500 0.137 0.000 2.540 298 R HA 0.819 5.159 4.340 0.001 0.000 0.287 298 R C -1.556 174.886 176.300 0.236 0.000 0.980 298 R CA -0.593 55.512 56.100 0.009 0.000 0.966 298 R CB 1.895 32.134 30.300 -0.102 0.000 1.106 298 R HN 0.839 nan 8.270 nan 0.000 0.480 299 F N -1.488 118.488 119.950 0.042 0.000 2.685 299 F HA 0.882 5.409 4.527 0.001 0.000 0.315 299 F C -1.504 174.243 175.800 -0.088 0.000 1.126 299 F CA -1.304 56.716 58.000 0.034 0.000 0.950 299 F CB 1.387 40.470 39.000 0.138 0.000 1.360 299 F HN 0.720 nan 8.300 nan 0.000 0.469 300 A N 0.951 123.779 122.820 0.014 0.000 2.530 300 A HA 0.905 5.226 4.320 0.001 0.000 0.288 300 A C -1.642 175.739 177.584 -0.338 0.000 1.172 300 A CA -1.072 50.751 52.037 -0.357 0.000 0.733 300 A CB 1.968 20.541 19.000 -0.712 0.000 1.320 300 A HN 0.637 nan 8.150 nan 0.000 0.419 301 K N 0.844 120.892 120.400 -0.587 0.000 2.507 301 K HA 0.454 4.774 4.320 0.001 0.000 0.252 301 K C -1.971 174.001 176.600 -1.046 0.000 0.943 301 K CA -0.054 55.886 56.287 -0.579 0.000 0.808 301 K CB 1.496 33.816 32.500 -0.299 0.000 1.142 301 K HN 0.620 nan 8.250 nan 0.000 0.426 302 Y N 1.256 121.146 120.300 -0.682 0.000 2.352 302 Y HA 0.423 4.973 4.550 0.001 0.000 0.326 302 Y C -0.383 175.075 175.900 -0.736 0.000 1.166 302 Y CA -0.533 57.231 58.100 -0.559 0.000 1.182 302 Y CB 1.176 39.495 38.460 -0.236 0.000 1.216 302 Y HN 0.355 nan 8.280 nan 0.000 0.474 303 Y N 0.022 120.422 120.300 0.168 0.000 2.361 303 Y HA 0.473 5.023 4.550 0.001 0.000 0.328 303 Y C 0.014 175.981 175.900 0.112 0.000 1.044 303 Y CA -1.886 56.279 58.100 0.108 0.000 1.085 303 Y CB 1.004 39.502 38.460 0.063 0.000 1.194 303 Y HN 0.535 nan 8.280 nan 0.000 0.438 304 K N 2.129 122.668 120.400 0.233 0.000 2.315 304 K HA 0.220 4.541 4.320 0.001 0.000 0.291 304 K C 0.055 176.741 176.600 0.143 0.000 1.074 304 K CA -0.454 55.929 56.287 0.160 0.000 0.936 304 K CB -0.248 32.320 32.500 0.113 0.000 1.049 304 K HN 0.695 nan 8.250 nan 0.000 0.471 305 N N 1.489 120.270 118.700 0.135 0.000 2.395 305 N HA -0.041 4.699 4.740 0.001 0.000 0.246 305 N C 0.980 176.531 175.510 0.069 0.000 1.246 305 N CA 0.621 53.729 53.050 0.096 0.000 0.879 305 N CB 0.748 39.291 38.487 0.093 0.000 1.098 305 N HN 0.436 nan 8.380 nan 0.000 0.444 306 S N 1.280 117.010 115.700 0.050 0.000 2.440 306 S HA -0.135 4.335 4.470 0.001 0.000 0.238 306 S C 0.535 175.157 174.600 0.036 0.000 1.010 306 S CA 1.149 59.372 58.200 0.038 0.000 0.972 306 S CB -0.180 63.035 63.200 0.026 0.000 0.774 306 S HN 0.658 nan 8.310 nan 0.000 0.501 307 D N 0.367 120.791 120.400 0.040 0.000 2.347 307 D HA 0.211 4.851 4.640 0.001 0.000 0.215 307 D C 1.650 177.974 176.300 0.039 0.000 0.976 307 D CA 0.881 54.903 54.000 0.037 0.000 0.884 307 D CB -0.358 40.465 40.800 0.038 0.000 0.915 307 D HN 0.458 nan 8.370 nan 0.000 0.526 308 G N 0.128 108.957 108.800 0.048 0.000 2.217 308 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 308 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 308 G C 0.715 175.649 174.900 0.058 0.000 0.990 308 G CA 0.580 45.709 45.100 0.048 0.000 0.627 308 G HN 0.512 nan 8.290 nan 0.000 0.522 309 T N -1.173 113.420 114.554 0.065 0.000 2.849 309 T HA 0.634 4.984 4.350 0.001 0.000 0.284 309 T C -0.028 174.741 174.700 0.115 0.000 1.004 309 T CA -0.281 61.865 62.100 0.078 0.000 1.021 309 T CB 2.341 71.251 68.868 0.071 0.000 1.013 309 T HN 0.251 nan 8.240 nan 0.000 0.527 310 E N 0.880 121.165 120.200 0.142 0.000 2.266 310 E HA 0.469 4.820 4.350 0.001 0.000 0.277 310 E C -0.214 176.552 176.600 0.277 0.000 1.018 310 E CA -0.511 56.021 56.400 0.219 0.000 0.840 310 E CB 1.461 31.320 29.700 0.264 0.000 1.082 310 E HN 0.893 nan 8.360 nan 0.000 0.395 311 T N 0.663 115.394 114.554 0.295 0.000 2.900 311 T HA 0.708 5.059 4.350 0.001 0.000 0.303 311 T C -0.673 174.144 174.700 0.196 0.000 1.142 311 T CA -1.147 61.125 62.100 0.286 0.000 1.007 311 T CB 1.933 70.936 68.868 0.226 0.000 1.156 311 T HN 0.627 nan 8.240 nan 0.000 0.490 312 R N -0.138 120.377 120.500 0.024 0.000 2.707 312 R HA 0.705 5.045 4.340 0.001 0.000 0.272 312 R C -1.561 174.603 176.300 -0.227 0.000 1.011 312 R CA -0.792 55.124 56.100 -0.306 0.000 0.893 312 R CB 1.541 31.324 30.300 -0.862 0.000 1.233 312 R HN 0.551 nan 8.270 nan 0.000 0.464 313 T N 3.651 118.068 114.554 -0.229 0.000 2.753 313 T HA 0.292 4.642 4.350 0.001 0.000 0.297 313 T C -0.712 173.812 174.700 -0.294 0.000 0.981 313 T CA -0.531 61.487 62.100 -0.135 0.000 0.956 313 T CB 0.664 69.567 68.868 0.058 0.000 0.936 313 T HN 0.426 nan 8.240 nan 0.000 0.463 314 L N 5.542 126.591 121.223 -0.289 0.000 2.334 314 L HA 0.685 5.025 4.340 0.001 0.000 0.277 314 L C -0.990 175.698 176.870 -0.305 0.000 1.075 314 L CA -0.247 54.390 54.840 -0.338 0.000 0.804 314 L CB 0.440 42.320 42.059 -0.299 0.000 1.174 314 L HN 0.601 nan 8.230 nan 0.000 0.438 315 I N 4.875 125.169 120.570 -0.460 0.000 2.548 315 I HA 0.328 4.498 4.170 0.001 0.000 0.287 315 I C -0.729 175.064 176.117 -0.539 0.000 1.103 315 I CA -0.680 60.311 61.300 -0.515 0.000 1.049 315 I CB 1.725 39.243 38.000 -0.804 0.000 1.232 315 I HN 0.549 nan 8.210 nan 0.000 0.429 316 K N 5.302 125.510 120.400 -0.320 0.000 2.268 316 K HA 0.579 4.899 4.320 0.001 0.000 0.276 316 K C -0.147 176.258 176.600 -0.325 0.000 1.080 316 K CA -0.300 55.791 56.287 -0.326 0.000 0.910 316 K CB 1.186 33.541 32.500 -0.241 0.000 1.163 316 K HN 0.834 nan 8.250 nan 0.000 0.465 317 G N 3.812 112.379 108.800 -0.388 0.000 2.335 317 G HA2 0.322 4.283 3.960 0.001 0.000 0.316 317 G HA3 0.322 4.283 3.960 0.001 0.000 0.316 317 G C -1.258 173.480 174.900 -0.270 0.000 1.129 317 G CA -0.449 44.539 45.100 -0.187 0.000 0.899 317 G HN 0.476 nan 8.290 nan 0.000 0.448 318 Y N 0.811 121.123 120.300 0.020 0.000 2.335 318 Y HA 0.706 5.256 4.550 0.001 0.000 0.323 318 Y C 0.972 176.976 175.900 0.173 0.000 1.224 318 Y CA 0.130 58.284 58.100 0.090 0.000 1.241 318 Y CB 2.227 40.694 38.460 0.012 0.000 1.235 318 Y HN 0.835 nan 8.280 nan 0.000 0.492 319 G N 0.832 109.854 108.800 0.371 0.000 2.430 319 G HA2 0.490 4.450 3.960 0.001 0.000 0.300 319 G HA3 0.490 4.450 3.960 0.001 0.000 0.300 319 G C -2.055 172.765 174.900 -0.134 0.000 1.330 319 G CA -1.030 44.026 45.100 -0.073 0.000 0.813 319 G HN 0.481 nan 8.290 nan 0.000 0.487 320 I N 1.254 121.561 120.570 -0.437 0.000 2.330 320 I HA 0.401 4.572 4.170 0.001 0.000 0.289 320 I C 0.390 176.155 176.117 -0.587 0.000 1.001 320 I CA -0.711 60.293 61.300 -0.493 0.000 1.193 320 I CB 1.627 39.280 38.000 -0.579 0.000 1.345 320 I HN 0.241 nan 8.210 nan 0.000 0.461 321 R N 6.244 126.412 120.500 -0.553 0.000 2.234 321 R HA 0.383 4.723 4.340 0.001 0.000 0.324 321 R C -1.487 174.409 176.300 -0.674 0.000 1.054 321 R CA -0.429 55.408 56.100 -0.438 0.000 0.912 321 R CB 0.653 30.631 30.300 -0.538 0.000 1.030 321 R HN 0.316 nan 8.270 nan 0.000 0.455 322 F N 2.895 122.457 119.950 -0.647 0.000 2.391 322 F HA 0.220 4.747 4.527 0.001 0.000 0.359 322 F C 0.325 175.901 175.800 -0.374 0.000 1.122 322 F CA -0.606 57.039 58.000 -0.592 0.000 1.120 322 F CB 1.163 39.634 39.000 -0.881 0.000 1.142 322 F HN 0.278 nan 8.300 nan 0.000 0.483 323 D N 2.931 123.290 120.400 -0.068 0.000 2.274 323 D HA 0.279 4.919 4.640 0.001 0.000 0.239 323 D C -0.499 175.838 176.300 0.062 0.000 1.104 323 D CA -0.119 53.884 54.000 0.005 0.000 0.840 323 D CB 2.014 42.797 40.800 -0.029 0.000 1.100 323 D HN 0.121 nan 8.370 nan 0.000 0.477 324 V N 4.191 124.172 119.914 0.112 0.000 2.339 324 V HA 0.200 4.321 4.120 0.001 0.000 0.261 324 V C 0.576 176.711 176.094 0.069 0.000 1.058 324 V CA -0.300 62.056 62.300 0.092 0.000 0.897 324 V CB 0.135 32.035 31.823 0.129 0.000 1.052 324 V HN 0.416 nan 8.190 nan 0.000 0.480 325 M N 5.346 124.978 119.600 0.052 0.000 2.077 325 M HA 0.388 4.869 4.480 0.001 0.000 0.348 325 M C -0.662 175.730 176.300 0.153 0.000 1.252 325 M CA -0.054 55.298 55.300 0.087 0.000 1.096 325 M CB 1.290 33.930 32.600 0.066 0.000 1.568 325 M HN 0.389 nan 8.290 nan 0.000 0.456 326 V N 5.544 125.555 119.914 0.163 0.000 2.483 326 V HA 0.701 4.821 4.120 0.001 0.000 0.295 326 V C -0.552 175.723 176.094 0.300 0.000 1.035 326 V CA -0.526 61.886 62.300 0.187 0.000 0.896 326 V CB 1.227 33.132 31.823 0.136 0.000 0.986 326 V HN 0.754 nan 8.190 nan 0.000 0.447 327 F N 1.501 121.503 119.950 0.086 0.000 2.741 327 F HA 0.989 5.517 4.527 0.001 0.000 0.311 327 F C -0.241 175.644 175.800 0.142 0.000 1.149 327 F CA -0.398 57.646 58.000 0.073 0.000 0.930 327 F CB 1.558 40.577 39.000 0.033 0.000 1.312 327 F HN 0.916 nan 8.300 nan 0.000 0.450 328 G N -0.169 108.746 108.800 0.190 0.000 2.316 328 G HA2 0.706 4.666 3.960 0.001 0.000 0.296 328 G HA3 0.706 4.666 3.960 0.001 0.000 0.296 328 G C -2.383 172.690 174.900 0.288 0.000 1.399 328 G CA 0.093 45.291 45.100 0.164 0.000 0.833 328 G HN 1.444 nan 8.290 nan 0.000 0.565 329 Q N -1.661 118.319 119.800 0.299 0.000 2.552 329 Q HA 1.094 5.435 4.340 0.001 0.000 0.289 329 Q C -0.202 175.943 176.000 0.241 0.000 1.097 329 Q CA -0.028 55.963 55.803 0.314 0.000 0.812 329 Q CB 1.876 30.720 28.738 0.177 0.000 1.460 329 Q HN 2.710 nan 8.270 nan 0.000 0.452 330 A N -1.426 121.452 122.820 0.098 0.000 2.581 330 A HA 1.033 5.354 4.320 0.001 0.000 0.290 330 A C -0.210 177.340 177.584 -0.056 0.000 1.119 330 A CA -0.264 51.677 52.037 -0.161 0.000 0.670 330 A CB 1.487 20.046 19.000 -0.735 0.000 1.280 330 A HN 2.215 nan 8.150 nan 0.000 0.425 331 G N 0.324 108.954 108.800 -0.282 0.000 2.752 331 G HA2 0.535 4.495 3.960 0.001 0.000 0.298 331 G HA3 0.535 4.495 3.960 0.001 0.000 0.298 331 G C -1.264 173.320 174.900 -0.528 0.000 1.434 331 G CA -0.607 44.283 45.100 -0.350 0.000 1.004 331 G HN 0.646 nan 8.290 nan 0.000 0.560 332 K N 0.386 120.387 120.400 -0.664 0.000 2.240 332 K HA 0.569 4.889 4.320 0.001 0.000 0.237 332 K C -0.260 176.269 176.600 -0.118 0.000 1.027 332 K CA -0.835 55.214 56.287 -0.396 0.000 0.937 332 K CB 1.616 33.839 32.500 -0.461 0.000 1.171 332 K HN 0.448 nan 8.250 nan 0.000 0.479 333 F N 1.180 121.097 119.950 -0.056 0.000 2.490 333 F HA 0.132 4.659 4.527 0.001 0.000 0.336 333 F C -0.043 175.794 175.800 0.062 0.000 1.178 333 F CA 0.304 58.374 58.000 0.116 0.000 1.301 333 F CB 0.580 39.647 39.000 0.112 0.000 1.175 333 F HN 0.395 nan 8.300 nan 0.000 0.593 334 N N 3.033 120.994 118.700 -1.231 0.000 2.555 334 N HA 0.330 5.070 4.740 0.001 0.000 0.265 334 N C 0.260 175.207 175.510 -0.938 0.000 1.135 334 N CA 0.130 52.627 53.050 -0.922 0.000 0.925 334 N CB 1.275 39.563 38.487 -0.331 0.000 1.662 334 N HN 0.644 nan 8.380 nan 0.000 0.489 335 I N 1.709 121.954 120.570 -0.541 0.000 2.233 335 I HA 0.035 4.205 4.170 0.001 0.000 0.243 335 I C 2.815 178.876 176.117 -0.093 0.000 1.093 335 I CA 2.431 63.603 61.300 -0.213 0.000 1.380 335 I CB -1.907 36.064 38.000 -0.049 0.000 1.067 335 I HN 0.653 nan 8.210 nan 0.000 0.413 336 I N 1.404 121.926 120.570 -0.081 0.000 2.118 336 I HA -0.171 4.000 4.170 0.001 0.000 0.241 336 I C 1.130 177.244 176.117 -0.006 0.000 1.070 336 I CA 2.570 63.854 61.300 -0.028 0.000 1.327 336 I CB -2.730 35.255 38.000 -0.025 0.000 1.034 336 I HN 0.513 nan 8.210 nan 0.000 0.405 337 P HA -0.136 nan 4.420 nan 0.000 0.217 337 P C 1.831 179.181 177.300 0.084 0.000 1.151 337 P CA 2.159 65.269 63.100 0.017 0.000 0.828 337 P CB -0.403 31.293 31.700 -0.007 0.000 0.788 338 T N 1.438 116.063 114.554 0.118 0.000 2.595 338 T HA -0.100 4.250 4.350 0.001 0.000 0.264 338 T C 2.020 176.853 174.700 0.221 0.000 1.058 338 T CA 1.349 63.614 62.100 0.275 0.000 1.166 338 T CB -0.937 68.080 68.868 0.248 0.000 0.863 338 T HN 0.048 nan 8.240 nan 0.000 0.415 339 L N 0.973 122.274 121.223 0.130 0.000 2.083 339 L HA -0.054 4.287 4.340 0.001 0.000 0.209 339 L C 2.631 179.558 176.870 0.094 0.000 1.083 339 L CA 0.702 55.606 54.840 0.106 0.000 0.752 339 L CB -0.746 41.355 42.059 0.070 0.000 0.899 339 L HN 0.252 nan 8.230 nan 0.000 0.433 340 L N 0.682 121.950 121.223 0.076 0.000 2.012 340 L HA -0.264 4.076 4.340 0.001 0.000 0.210 340 L C 2.304 179.218 176.870 0.073 0.000 1.073 340 L CA 2.160 57.035 54.840 0.060 0.000 0.748 340 L CB -0.936 41.147 42.059 0.041 0.000 0.891 340 L HN 0.416 nan 8.230 nan 0.000 0.431 341 N N 0.314 119.070 118.700 0.095 0.000 2.207 341 N HA -0.117 4.624 4.740 0.001 0.000 0.182 341 N C 1.925 177.518 175.510 0.139 0.000 1.020 341 N CA 1.225 54.329 53.050 0.089 0.000 0.858 341 N CB -0.165 38.338 38.487 0.026 0.000 0.991 341 N HN 0.415 nan 8.380 nan 0.000 0.427 342 I N 0.258 120.948 120.570 0.200 0.000 2.163 342 I HA -0.200 3.970 4.170 0.001 0.000 0.243 342 I C 2.349 178.543 176.117 0.128 0.000 1.085 342 I CA 1.300 62.719 61.300 0.199 0.000 1.347 342 I CB -0.815 37.300 38.000 0.191 0.000 1.044 342 I HN 0.197 nan 8.210 nan 0.000 0.408 343 G N 0.746 109.606 108.800 0.100 0.000 2.476 343 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 343 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 343 G C 1.816 176.755 174.900 0.065 0.000 1.164 343 G CA 0.993 46.135 45.100 0.071 0.000 0.768 343 G HN 0.520 nan 8.290 nan 0.000 0.560 344 A N 0.636 123.498 122.820 0.070 0.000 2.067 344 A HA 0.211 4.531 4.320 0.001 0.000 0.219 344 A C 2.643 180.267 177.584 0.067 0.000 1.158 344 A CA 1.905 53.979 52.037 0.060 0.000 0.661 344 A CB -0.815 18.222 19.000 0.061 0.000 0.801 344 A HN 0.557 nan 8.150 nan 0.000 0.452 345 G N -0.228 108.632 108.800 0.099 0.000 2.418 345 G HA2 -0.081 3.880 3.960 0.001 0.000 0.217 345 G HA3 -0.081 3.880 3.960 0.001 0.000 0.217 345 G C 1.299 176.235 174.900 0.060 0.000 1.158 345 G CA 1.126 46.291 45.100 0.110 0.000 0.771 345 G HN 0.375 nan 8.290 nan 0.000 0.545 346 L N 1.102 122.359 121.223 0.056 0.000 2.156 346 L HA 0.228 4.568 4.340 0.001 0.000 0.208 346 L C 3.142 180.024 176.870 0.020 0.000 1.095 346 L CA 1.424 56.286 54.840 0.036 0.000 0.770 346 L CB -0.712 41.370 42.059 0.039 0.000 0.914 346 L HN 0.267 nan 8.230 nan 0.000 0.439 347 A N -0.714 122.118 122.820 0.021 0.000 1.968 347 A HA -0.008 4.312 4.320 0.001 0.000 0.217 347 A C 2.504 180.086 177.584 -0.004 0.000 1.169 347 A CA 1.773 53.816 52.037 0.010 0.000 0.638 347 A CB -1.058 17.951 19.000 0.015 0.000 0.812 347 A HN 0.283 nan 8.150 nan 0.000 0.446 348 L N -0.168 121.048 121.223 -0.011 0.000 2.027 348 L HA 0.056 4.396 4.340 0.001 0.000 0.206 348 L C 2.614 179.449 176.870 -0.057 0.000 1.074 348 L CA 2.286 57.098 54.840 -0.046 0.000 0.745 348 L CB -2.130 39.882 42.059 -0.079 0.000 0.898 348 L HN 0.720 nan 8.230 nan 0.000 0.433 349 L N -0.115 121.082 121.223 -0.045 0.000 2.265 349 L HA 0.178 4.518 4.340 0.001 0.000 0.215 349 L C 2.456 179.312 176.870 -0.024 0.000 1.117 349 L CA 1.631 56.444 54.840 -0.044 0.000 0.782 349 L CB -2.035 40.006 42.059 -0.029 0.000 0.914 349 L HN 0.208 nan 8.230 nan 0.000 0.441 350 G N 0.505 109.296 108.800 -0.014 0.000 2.446 350 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 350 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 350 G C 1.550 176.445 174.900 -0.008 0.000 1.168 350 G CA 0.947 46.044 45.100 -0.006 0.000 0.771 350 G HN 0.390 nan 8.290 nan 0.000 0.551 351 L N 1.229 122.442 121.223 -0.016 0.000 2.313 351 L HA 0.131 4.472 4.340 0.001 0.000 0.214 351 L C 3.196 180.056 176.870 -0.016 0.000 1.119 351 L CA 1.699 56.529 54.840 -0.016 0.000 0.809 351 L CB -0.762 41.283 42.059 -0.023 0.000 0.933 351 L HN 0.234 nan 8.230 nan 0.000 0.449 352 V N -0.233 119.666 119.914 -0.025 0.000 2.469 352 V HA -0.351 3.770 4.120 0.001 0.000 0.251 352 V C 2.136 178.243 176.094 0.021 0.000 1.064 352 V CA 2.452 64.742 62.300 -0.017 0.000 1.066 352 V CB -0.577 31.221 31.823 -0.042 0.000 0.667 352 V HN 0.403 nan 8.190 nan 0.000 0.461 353 N N 0.529 119.241 118.700 0.021 0.000 2.142 353 N HA -0.083 4.658 4.740 0.001 0.000 0.186 353 N C 1.905 177.429 175.510 0.024 0.000 1.023 353 N CA 1.932 55.002 53.050 0.034 0.000 0.852 353 N CB -0.396 38.107 38.487 0.026 0.000 0.998 353 N HN 0.616 nan 8.380 nan 0.000 0.424 354 V N 1.214 121.135 119.914 0.012 0.000 2.490 354 V HA -0.134 3.986 4.120 0.001 0.000 0.250 354 V C 2.612 178.711 176.094 0.007 0.000 1.061 354 V CA 2.454 64.759 62.300 0.007 0.000 1.064 354 V CB -1.215 30.609 31.823 0.002 0.000 0.670 354 V HN 0.236 nan 8.190 nan 0.000 0.461 355 I N -1.683 118.893 120.570 0.010 0.000 2.286 355 I HA -0.203 3.967 4.170 0.001 0.000 0.245 355 I C 2.604 178.734 176.117 0.021 0.000 1.104 355 I CA 2.283 63.589 61.300 0.011 0.000 1.397 355 I CB -1.464 36.540 38.000 0.007 0.000 1.072 355 I HN 0.537 nan 8.210 nan 0.000 0.417 356 C N 0.326 119.650 119.300 0.040 0.000 2.450 356 C HA -0.090 4.370 4.460 0.001 0.000 0.279 356 C C 2.559 177.552 174.990 0.005 0.000 1.335 356 C CA 1.268 60.309 59.018 0.038 0.000 1.749 356 C CB -1.078 26.716 27.740 0.090 0.000 1.963 356 C HN 0.730 nan 8.230 nan 0.000 0.501 357 D N -0.432 119.974 120.400 0.009 0.000 2.149 357 D HA -0.095 4.545 4.640 0.001 0.000 0.201 357 D C 2.339 178.635 176.300 -0.006 0.000 0.972 357 D CA 1.784 55.784 54.000 -0.001 0.000 0.835 357 D CB -0.596 40.206 40.800 0.004 0.000 0.966 357 D HN 0.767 nan 8.370 nan 0.000 0.476 358 W N 1.537 122.835 121.300 -0.003 0.000 2.436 358 W HA 0.184 4.844 4.660 0.001 0.000 0.284 358 W C 2.677 179.190 176.519 -0.010 0.000 1.225 358 W CA 1.810 59.151 57.345 -0.006 0.000 1.271 358 W CB -1.146 28.312 29.460 -0.004 0.000 1.114 358 W HN 0.067 nan 8.180 nan 0.000 0.559 359 I N 1.262 121.825 120.570 -0.011 0.000 2.162 359 I HA 0.397 4.567 4.170 0.001 0.000 0.238 359 I C 1.768 177.868 176.117 -0.028 0.000 1.076 359 I CA 1.691 62.981 61.300 -0.018 0.000 1.353 359 I CB -1.280 36.710 38.000 -0.017 0.000 1.063 359 I HN 0.737 nan 8.210 nan 0.000 0.408 360 V N 1.570 121.462 119.914 -0.037 0.000 2.370 360 V HA 0.737 4.858 4.120 0.001 0.000 0.257 360 V C 0.728 176.802 176.094 -0.032 0.000 1.064 360 V CA 0.243 62.516 62.300 -0.046 0.000 0.975 360 V CB -1.172 30.610 31.823 -0.068 0.000 1.067 360 V HN 2.515 nan 8.190 nan 0.000 0.485 361 L N 0.000 121.207 121.223 -0.027 0.000 2.949 361 L HA 0.000 4.340 4.340 0.001 0.000 0.249 361 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 361 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502