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 2z62_1_A DATA FIRST_RESID 27 DATA SEQUENCE EPcVEVVPNI TYQcMELNFY KIPDNLPFST KNLDLSFNPL RHLGSYSFFS DATA SEQUENCE FPELQVLDLS RCEIQTIEDG AYQSLSHLST LILTGNPIQS LALGAFSGLS DATA SEQUENCE SLQKLVAVET NLASLENFPI GHLKTLKELN VAHNLIQSFK LPEYFSNLTN DATA SEQUENCE LEHLDLSSNK IQSIYCTDLR VLHQMPLLNL SLDLSLNPMN FIQPGAFKEI DATA SEQUENCE RLKELALDTN QLKSVPDGIF DRLTSLQKIW LHTNPWDcSc PRIDYLSRWL DATA SEQUENCE NKNSQKEQGS AKcSGSGKPV RSIIcP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.676 176.600 0.126 0.000 1.382 27 E CA 0.000 56.462 56.400 0.103 0.000 0.976 27 E CB 0.000 29.765 29.700 0.108 0.000 0.812 28 P HA 0.171 nan 4.420 nan 0.000 0.220 28 P C 0.243 177.647 177.300 0.173 0.000 1.154 28 P CA 0.169 63.374 63.100 0.176 0.000 0.830 28 P CB 0.129 31.987 31.700 0.264 0.000 0.803 29 c N 0.650 119.398 118.600 0.245 0.000 2.656 29 c HA 0.258 4.799 4.570 -0.048 0.000 0.391 29 c C 0.788 175.006 174.090 0.213 0.000 1.300 29 c CA -0.684 55.792 56.329 0.246 0.000 2.302 29 c CB 0.599 43.305 42.510 0.327 0.000 2.655 29 c HN 0.012 nan 8.230 nan 0.000 0.656 30 V N 2.054 122.076 119.914 0.181 0.000 2.432 30 V HA 0.209 4.300 4.120 -0.048 0.000 0.275 30 V C 0.288 176.451 176.094 0.115 0.000 1.043 30 V CA -0.036 62.336 62.300 0.121 0.000 0.925 30 V CB 1.103 32.960 31.823 0.057 0.000 0.985 30 V HN 0.878 nan 8.190 nan 0.000 0.466 31 E N 3.703 123.942 120.200 0.065 0.000 1.941 31 E HA 0.245 4.567 4.350 -0.048 0.000 0.275 31 E C 0.376 176.852 176.600 -0.207 0.000 1.113 31 E CA -0.317 55.992 56.400 -0.152 0.000 0.878 31 E CB 1.137 30.860 29.700 0.038 0.000 1.070 31 E HN 0.556 nan 8.360 nan 0.000 0.399 32 V N 4.020 123.756 119.914 -0.297 0.000 2.302 32 V HA -0.039 4.052 4.120 -0.048 0.000 0.243 32 V C 0.524 176.509 176.094 -0.181 0.000 1.036 32 V CA 0.664 62.855 62.300 -0.180 0.000 1.020 32 V CB 0.351 32.091 31.823 -0.138 0.000 0.657 32 V HN 0.445 nan 8.190 nan 0.000 0.453 33 V N 1.487 121.242 119.914 -0.265 0.000 2.483 33 V HA 0.398 4.490 4.120 -0.048 0.000 0.297 33 V C -2.725 173.236 176.094 -0.221 0.000 1.027 33 V CA -1.977 60.217 62.300 -0.177 0.000 0.855 33 V CB 1.606 33.361 31.823 -0.112 0.000 0.995 33 V HN 0.244 nan 8.190 nan 0.000 0.424 34 P HA 0.169 nan 4.420 nan 0.000 0.265 34 P C 0.409 177.760 177.300 0.083 0.000 1.193 34 P CA 0.628 63.734 63.100 0.010 0.000 0.765 34 P CB 0.197 31.922 31.700 0.041 0.000 0.823 35 N N 0.971 119.829 118.700 0.262 0.000 2.955 35 N HA -0.182 4.529 4.740 -0.048 0.000 0.230 35 N C 0.395 176.066 175.510 0.269 0.000 0.891 35 N CA 1.373 54.585 53.050 0.270 0.000 1.002 35 N CB -1.042 37.532 38.487 0.143 0.000 1.063 35 N HN 0.365 nan 8.380 nan 0.000 0.601 36 I N -2.226 118.457 120.570 0.188 0.000 3.878 36 I HA 0.144 4.286 4.170 -0.048 0.000 0.273 36 I C 0.155 176.319 176.117 0.079 0.000 1.165 36 I CA 1.124 62.487 61.300 0.105 0.000 1.360 36 I CB -0.054 37.958 38.000 0.021 0.000 1.539 36 I HN -0.091 nan 8.210 nan 0.000 0.447 37 T N 2.311 116.780 114.554 -0.141 0.000 2.847 37 T HA 0.578 4.899 4.350 -0.048 0.000 0.291 37 T C -1.314 173.125 174.700 -0.436 0.000 0.998 37 T CA -0.143 61.867 62.100 -0.151 0.000 0.967 37 T CB 1.268 70.063 68.868 -0.122 0.000 0.954 37 T HN -0.130 nan 8.240 nan 0.000 0.441 38 Y N 1.711 122.043 120.300 0.052 0.000 2.391 38 Y HA 0.501 5.022 4.550 -0.048 0.000 0.341 38 Y C 0.224 176.158 175.900 0.056 0.000 0.965 38 Y CA -0.991 57.150 58.100 0.069 0.000 1.067 38 Y CB 1.865 40.391 38.460 0.110 0.000 1.199 38 Y HN 0.370 nan 8.280 nan 0.000 0.450 39 Q N 3.056 122.957 119.800 0.168 0.000 2.368 39 Q HA 0.362 4.673 4.340 -0.048 0.000 0.263 39 Q C -1.071 175.014 176.000 0.141 0.000 1.009 39 Q CA -0.285 55.588 55.803 0.117 0.000 0.818 39 Q CB 1.045 29.817 28.738 0.057 0.000 1.239 39 Q HN 0.993 nan 8.270 nan 0.000 0.464 40 c N 4.591 123.280 118.600 0.147 0.000 2.557 40 c HA 0.344 4.885 4.570 -0.048 0.000 0.281 40 c C 0.672 174.771 174.090 0.015 0.000 1.490 40 c CA -0.530 55.886 56.329 0.146 0.000 1.771 40 c CB -1.029 41.696 42.510 0.358 0.000 2.887 40 c HN 0.758 nan 8.230 nan 0.000 0.527 41 M N 2.079 121.695 119.600 0.027 0.000 2.219 41 M HA 0.134 4.585 4.480 -0.048 0.000 0.353 41 M C 0.816 177.094 176.300 -0.036 0.000 1.304 41 M CA 1.085 56.415 55.300 0.049 0.000 1.115 41 M CB 0.184 32.841 32.600 0.095 0.000 1.664 41 M HN 0.583 nan 8.290 nan 0.000 0.459 42 E N 3.760 123.953 120.200 -0.012 0.000 2.271 42 E HA -0.192 4.130 4.350 -0.048 0.000 0.223 42 E C -1.095 175.392 176.600 -0.188 0.000 1.223 42 E CA 0.267 56.626 56.400 -0.069 0.000 0.704 42 E CB -0.969 28.683 29.700 -0.080 0.000 1.194 42 E HN 0.855 nan 8.360 nan 0.000 0.375 43 L N 0.233 121.234 121.223 -0.370 0.000 3.014 43 L HA 0.243 4.554 4.340 -0.048 0.000 0.263 43 L C 0.569 177.150 176.870 -0.483 0.000 1.207 43 L CA -0.060 54.461 54.840 -0.533 0.000 1.017 43 L CB -0.004 41.489 42.059 -0.944 0.000 1.360 43 L HN 0.240 nan 8.230 nan 0.000 0.560 44 N N 0.229 118.745 118.700 -0.307 0.000 2.727 44 N HA -0.218 4.494 4.740 -0.048 0.000 0.249 44 N C -0.407 175.044 175.510 -0.098 0.000 1.048 44 N CA 0.406 53.334 53.050 -0.204 0.000 0.714 44 N CB -1.085 37.381 38.487 -0.035 0.000 0.959 44 N HN 0.276 nan 8.380 nan 0.000 0.544 45 F N -0.371 119.507 119.950 -0.121 0.000 2.467 45 F HA 0.088 4.586 4.527 -0.048 0.000 0.362 45 F C 1.126 176.817 175.800 -0.182 0.000 1.090 45 F CA -0.603 57.365 58.000 -0.053 0.000 1.202 45 F CB 0.404 39.406 39.000 0.004 0.000 1.113 45 F HN 0.140 nan 8.300 nan 0.000 0.541 46 Y N 1.687 122.128 120.300 0.236 0.000 2.449 46 Y HA 0.205 4.727 4.550 -0.047 0.000 0.254 46 Y C 0.279 176.236 175.900 0.094 0.000 1.140 46 Y CA 0.049 58.231 58.100 0.136 0.000 1.272 46 Y CB 0.364 38.887 38.460 0.104 0.000 1.114 46 Y HN 0.318 nan 8.280 nan 0.000 0.525 47 K N -0.036 120.480 120.400 0.193 0.000 2.482 47 K HA 0.376 4.667 4.320 -0.048 0.000 0.257 47 K C -1.166 175.423 176.600 -0.018 0.000 0.969 47 K CA -1.104 55.227 56.287 0.072 0.000 0.842 47 K CB 2.173 34.703 32.500 0.051 0.000 1.359 47 K HN -0.265 nan 8.250 nan 0.000 0.441 48 I N 3.518 124.052 120.570 -0.060 0.000 2.683 48 I HA 0.049 4.191 4.170 -0.048 0.000 0.286 48 I C -1.776 174.272 176.117 -0.115 0.000 1.175 48 I CA -2.022 59.227 61.300 -0.086 0.000 1.429 48 I CB -0.722 37.160 38.000 -0.197 0.000 1.371 48 I HN 0.382 nan 8.210 nan 0.000 0.569 49 P HA 0.080 nan 4.420 nan 0.000 0.268 49 P C -0.138 177.125 177.300 -0.063 0.000 1.205 49 P CA -0.022 62.929 63.100 -0.248 0.000 0.771 49 P CB 0.713 32.250 31.700 -0.272 0.000 0.858 50 D N 0.295 120.621 120.400 -0.123 0.000 2.431 50 D HA -0.040 4.571 4.640 -0.048 0.000 0.213 50 D C 0.444 176.663 176.300 -0.134 0.000 1.130 50 D CA 0.033 53.951 54.000 -0.136 0.000 0.834 50 D CB -0.937 39.817 40.800 -0.077 0.000 0.985 50 D HN 0.382 nan 8.370 nan 0.000 0.504 51 N N 0.056 118.687 118.700 -0.113 0.000 2.236 51 N HA 0.123 4.834 4.740 -0.048 0.000 0.196 51 N C 0.180 175.614 175.510 -0.126 0.000 1.114 51 N CA -0.280 52.712 53.050 -0.096 0.000 0.859 51 N CB 0.300 38.751 38.487 -0.060 0.000 0.982 51 N HN 0.080 nan 8.380 nan 0.000 0.493 52 L N 0.138 121.261 121.223 -0.167 0.000 2.375 52 L HA 0.546 4.857 4.340 -0.048 0.000 0.268 52 L C -2.031 174.696 176.870 -0.238 0.000 1.058 52 L CA -2.374 52.306 54.840 -0.268 0.000 0.803 52 L CB 0.598 42.542 42.059 -0.192 0.000 1.212 52 L HN -0.110 nan 8.230 nan 0.000 0.451 53 P HA -0.043 nan 4.420 nan 0.000 0.266 53 P C 0.202 177.500 177.300 -0.004 0.000 1.195 53 P CA -0.089 62.986 63.100 -0.041 0.000 0.768 53 P CB 0.344 32.079 31.700 0.059 0.000 0.838 54 F N 2.386 122.252 119.950 -0.140 0.000 2.333 54 F HA -0.160 4.338 4.527 -0.047 0.000 0.300 54 F C 1.953 177.734 175.800 -0.031 0.000 1.083 54 F CA 1.809 59.724 58.000 -0.142 0.000 1.395 54 F CB -0.345 38.597 39.000 -0.096 0.000 1.056 54 F HN 0.259 nan 8.300 nan 0.000 0.529 55 S N -2.050 113.698 115.700 0.081 0.000 2.562 55 S HA 0.019 4.460 4.470 -0.048 0.000 0.221 55 S C 0.925 175.572 174.600 0.078 0.000 0.975 55 S CA 0.062 58.293 58.200 0.052 0.000 0.918 55 S CB -1.182 62.075 63.200 0.095 0.000 0.772 55 S HN 0.150 nan 8.310 nan 0.000 0.531 56 T N 3.158 117.798 114.554 0.143 0.000 2.905 56 T HA 0.083 4.404 4.350 -0.048 0.000 0.299 56 T C 0.870 175.677 174.700 0.178 0.000 1.024 56 T CA 0.431 62.685 62.100 0.258 0.000 1.151 56 T CB 0.627 69.749 68.868 0.424 0.000 0.987 56 T HN 0.412 nan 8.240 nan 0.000 0.535 57 K N 1.908 122.388 120.400 0.133 0.000 2.365 57 K HA 0.136 4.427 4.320 -0.048 0.000 0.195 57 K C 0.189 176.813 176.600 0.040 0.000 1.079 57 K CA 0.162 56.487 56.287 0.063 0.000 0.979 57 K CB 0.450 32.966 32.500 0.026 0.000 0.929 57 K HN 0.427 nan 8.250 nan 0.000 0.523 58 N N 1.260 119.996 118.700 0.060 0.000 2.461 58 N HA 0.232 4.943 4.740 -0.048 0.000 0.284 58 N C -1.821 173.713 175.510 0.040 0.000 1.049 58 N CA -0.472 52.589 53.050 0.019 0.000 0.889 58 N CB 2.426 40.915 38.487 0.002 0.000 1.365 58 N HN -0.082 nan 8.380 nan 0.000 0.499 59 L N 1.981 123.187 121.223 -0.028 0.000 2.406 59 L HA 0.453 4.764 4.340 -0.048 0.000 0.272 59 L C -1.112 175.734 176.870 -0.040 0.000 0.980 59 L CA -0.466 54.348 54.840 -0.044 0.000 0.831 59 L CB 1.545 43.460 42.059 -0.240 0.000 1.253 59 L HN 0.347 nan 8.230 nan 0.000 0.406 60 D N 4.907 125.321 120.400 0.023 0.000 2.427 60 D HA 0.303 4.914 4.640 -0.048 0.000 0.226 60 D C -0.081 176.259 176.300 0.066 0.000 1.076 60 D CA 0.003 54.021 54.000 0.030 0.000 0.849 60 D CB 1.043 41.869 40.800 0.043 0.000 1.052 60 D HN 0.659 nan 8.370 nan 0.000 0.515 61 L N 2.638 123.894 121.223 0.055 0.000 2.910 61 L HA 0.134 4.445 4.340 -0.048 0.000 0.252 61 L C 0.752 177.656 176.870 0.057 0.000 1.195 61 L CA -0.294 54.607 54.840 0.101 0.000 1.003 61 L CB 0.160 42.303 42.059 0.139 0.000 1.328 61 L HN 0.306 nan 8.230 nan 0.000 0.540 62 S N -0.740 114.976 115.700 0.026 0.000 2.573 62 S HA 0.126 4.568 4.470 -0.048 0.000 0.277 62 S C 0.447 175.074 174.600 0.046 0.000 1.346 62 S CA -0.307 57.842 58.200 -0.085 0.000 1.034 62 S CB 0.068 63.190 63.200 -0.130 0.000 0.879 62 S HN 0.297 nan 8.310 nan 0.000 0.528 63 F N -1.032 118.899 119.950 -0.031 0.000 3.080 63 F HA -0.170 4.329 4.527 -0.047 0.000 0.292 63 F C 0.187 175.936 175.800 -0.085 0.000 0.891 63 F CA 0.415 58.383 58.000 -0.054 0.000 1.086 63 F CB -2.197 36.769 39.000 -0.058 0.000 1.095 63 F HN 0.647 nan 8.300 nan 0.000 0.633 64 N N 1.131 119.834 118.700 0.005 0.000 2.314 64 N HA 0.323 5.034 4.740 -0.048 0.000 0.304 64 N C -2.459 172.994 175.510 -0.095 0.000 1.073 64 N CA -1.624 51.392 53.050 -0.056 0.000 0.822 64 N CB 2.041 40.527 38.487 -0.001 0.000 1.280 64 N HN -0.249 nan 8.380 nan 0.000 0.489 65 P HA 0.119 nan 4.420 nan 0.000 0.231 65 P C 0.844 178.071 177.300 -0.122 0.000 1.756 65 P CA 0.076 63.045 63.100 -0.219 0.000 0.990 65 P CB -0.190 31.243 31.700 -0.445 0.000 1.973 66 L N 0.256 121.458 121.223 -0.036 0.000 2.109 66 L HA -0.095 4.216 4.340 -0.048 0.000 0.207 66 L C 1.970 178.862 176.870 0.037 0.000 1.086 66 L CA 0.841 55.700 54.840 0.033 0.000 0.760 66 L CB -0.593 41.497 42.059 0.052 0.000 0.910 66 L HN 0.192 nan 8.230 nan 0.000 0.437 67 R N -2.025 118.448 120.500 -0.045 0.000 2.299 67 R HA -0.209 4.103 4.340 -0.048 0.000 0.153 67 R C 0.023 176.028 176.300 -0.492 0.000 0.885 67 R CA 1.924 57.894 56.100 -0.216 0.000 1.883 67 R CB -1.160 29.076 30.300 -0.107 0.000 0.864 67 R HN 0.425 nan 8.270 nan 0.000 0.666 68 H N -0.771 118.324 119.070 0.042 0.000 2.954 68 H HA 0.405 4.933 4.556 -0.048 0.000 0.361 68 H C -0.926 174.401 175.328 -0.001 0.000 1.122 68 H CA -0.688 55.372 56.048 0.020 0.000 1.217 68 H CB 1.445 31.217 29.762 0.016 0.000 1.776 68 H HN -0.040 nan 8.280 nan 0.000 0.533 69 L N 2.422 123.695 121.223 0.084 0.000 2.294 69 L HA 0.421 4.732 4.340 -0.048 0.000 0.283 69 L C 1.054 177.899 176.870 -0.042 0.000 1.015 69 L CA -0.671 54.160 54.840 -0.015 0.000 0.831 69 L CB 1.502 43.523 42.059 -0.064 0.000 1.217 69 L HN 0.659 nan 8.230 nan 0.000 0.420 70 G N 1.703 110.478 108.800 -0.043 0.000 2.588 70 G HA2 0.319 4.250 3.960 -0.048 0.000 0.281 70 G HA3 0.319 4.250 3.960 -0.048 0.000 0.281 70 G C -0.121 174.739 174.900 -0.067 0.000 1.236 70 G CA -0.420 44.656 45.100 -0.041 0.000 0.969 70 G HN 0.535 nan 8.290 nan 0.000 0.504 71 S N -0.754 114.923 115.700 -0.038 0.000 2.558 71 S HA 0.098 4.539 4.470 -0.048 0.000 0.288 71 S C -0.464 174.191 174.600 0.092 0.000 1.318 71 S CA 0.287 58.456 58.200 -0.053 0.000 1.056 71 S CB -0.153 63.064 63.200 0.030 0.000 0.853 71 S HN 0.523 nan 8.310 nan 0.000 0.505 72 Y N 0.271 120.579 120.300 0.012 0.000 3.168 72 Y HA -0.262 4.260 4.550 -0.047 0.000 0.207 72 Y C 1.580 177.564 175.900 0.140 0.000 1.280 72 Y CA 0.386 58.545 58.100 0.098 0.000 1.235 72 Y CB -2.703 35.797 38.460 0.066 0.000 1.370 72 Y HN 0.643 nan 8.280 nan 0.000 0.537 73 S N -1.094 114.646 115.700 0.066 0.000 2.423 73 S HA -0.060 4.381 4.470 -0.048 0.000 0.231 73 S C 0.860 175.224 174.600 -0.393 0.000 1.014 73 S CA 1.113 59.178 58.200 -0.224 0.000 0.965 73 S CB -0.151 62.705 63.200 -0.573 0.000 0.785 73 S HN 0.476 nan 8.310 nan 0.000 0.495 74 F N 0.957 121.057 119.950 0.250 0.000 2.855 74 F HA 0.305 4.804 4.527 -0.047 0.000 0.317 74 F C 1.007 176.953 175.800 0.243 0.000 1.169 74 F CA -1.291 56.862 58.000 0.255 0.000 1.299 74 F CB -0.623 38.516 39.000 0.231 0.000 0.962 74 F HN 0.196 nan 8.300 nan 0.000 0.506 75 F N -1.313 118.813 119.950 0.292 0.000 2.250 75 F HA -0.160 4.338 4.527 -0.048 0.000 0.301 75 F C 1.780 177.702 175.800 0.203 0.000 1.077 75 F CA 1.178 59.322 58.000 0.241 0.000 1.348 75 F CB -1.220 37.880 39.000 0.168 0.000 1.040 75 F HN -0.101 nan 8.300 nan 0.000 0.509 76 S N -0.704 114.570 115.700 -0.710 0.000 2.607 76 S HA 0.108 4.549 4.470 -0.048 0.000 0.224 76 S C 0.116 174.281 174.600 -0.725 0.000 0.969 76 S CA 0.151 57.957 58.200 -0.656 0.000 0.927 76 S CB -0.614 61.943 63.200 -1.072 0.000 0.772 76 S HN 0.384 nan 8.310 nan 0.000 0.533 77 F N 1.146 121.027 119.950 -0.115 0.000 2.679 77 F HA 0.324 4.822 4.527 -0.047 0.000 0.354 77 F C -1.869 173.848 175.800 -0.137 0.000 1.423 77 F CA -2.045 55.884 58.000 -0.119 0.000 1.141 77 F CB 0.967 39.990 39.000 0.038 0.000 1.168 77 F HN -0.010 nan 8.300 nan 0.000 0.530 78 P HA -0.136 nan 4.420 nan 0.000 0.226 78 P C 0.814 178.130 177.300 0.027 0.000 1.153 78 P CA 1.346 64.399 63.100 -0.078 0.000 0.777 78 P CB 0.457 32.038 31.700 -0.199 0.000 0.794 79 E N -0.514 119.661 120.200 -0.042 0.000 2.479 79 E HA 0.138 4.459 4.350 -0.048 0.000 0.193 79 E C 0.891 177.527 176.600 0.059 0.000 1.049 79 E CA -0.419 55.994 56.400 0.022 0.000 0.870 79 E CB -0.207 29.456 29.700 -0.062 0.000 0.944 79 E HN 0.378 nan 8.360 nan 0.000 0.492 80 L N 1.405 122.679 121.223 0.084 0.000 2.540 80 L HA -0.109 4.202 4.340 -0.048 0.000 0.276 80 L C 1.445 178.331 176.870 0.027 0.000 1.212 80 L CA 0.791 55.660 54.840 0.049 0.000 0.893 80 L CB 0.463 42.528 42.059 0.010 0.000 1.138 80 L HN 0.070 nan 8.230 nan 0.000 0.491 81 Q N 2.250 122.047 119.800 -0.004 0.000 2.431 81 Q HA 0.197 4.508 4.340 -0.048 0.000 0.244 81 Q C -0.729 175.238 176.000 -0.055 0.000 0.880 81 Q CA 0.240 56.033 55.803 -0.016 0.000 0.954 81 Q CB 1.305 30.035 28.738 -0.013 0.000 1.105 81 Q HN 0.480 nan 8.270 nan 0.000 0.558 82 V N 1.814 121.688 119.914 -0.067 0.000 2.577 82 V HA 0.388 4.480 4.120 -0.048 0.000 0.303 82 V C -1.444 174.576 176.094 -0.124 0.000 1.042 82 V CA -0.784 61.462 62.300 -0.091 0.000 0.872 82 V CB 2.087 33.871 31.823 -0.064 0.000 0.998 82 V HN 0.094 nan 8.190 nan 0.000 0.423 83 L N 4.002 125.125 121.223 -0.167 0.000 2.404 83 L HA 0.707 5.019 4.340 -0.048 0.000 0.272 83 L C -1.009 175.766 176.870 -0.158 0.000 0.980 83 L CA 0.034 54.746 54.840 -0.213 0.000 0.836 83 L CB 1.741 43.583 42.059 -0.363 0.000 1.238 83 L HN 0.648 nan 8.230 nan 0.000 0.408 84 D N 4.965 125.300 120.400 -0.107 0.000 2.392 84 D HA 0.343 4.954 4.640 -0.048 0.000 0.228 84 D C -0.114 176.157 176.300 -0.049 0.000 1.074 84 D CA -0.027 53.929 54.000 -0.073 0.000 0.838 84 D CB 1.148 41.920 40.800 -0.048 0.000 1.067 84 D HN 0.672 nan 8.370 nan 0.000 0.511 85 L N 2.369 123.567 121.223 -0.042 0.000 3.110 85 L HA 0.215 4.527 4.340 -0.048 0.000 0.266 85 L C 0.524 177.347 176.870 -0.077 0.000 1.257 85 L CA -0.348 54.487 54.840 -0.008 0.000 1.038 85 L CB 0.411 42.522 42.059 0.085 0.000 1.395 85 L HN 0.129 nan 8.230 nan 0.000 0.566 86 S N 1.318 116.925 115.700 -0.155 0.000 2.552 86 S HA 0.137 4.578 4.470 -0.048 0.000 0.289 86 S C 0.724 175.059 174.600 -0.441 0.000 1.304 86 S CA -0.309 57.733 58.200 -0.263 0.000 1.063 86 S CB 0.312 63.329 63.200 -0.306 0.000 0.848 86 S HN 0.382 nan 8.310 nan 0.000 0.499 87 R N 0.215 120.499 120.500 -0.361 0.000 3.333 87 R HA -0.175 4.136 4.340 -0.048 0.000 0.256 87 R C -0.368 175.778 176.300 -0.258 0.000 1.010 87 R CA 0.296 56.178 56.100 -0.364 0.000 0.680 87 R CB -2.718 27.181 30.300 -0.668 0.000 1.102 87 R HN 0.713 nan 8.270 nan 0.000 0.440 88 C N 0.154 119.364 119.300 -0.151 0.000 2.668 88 C HA 0.118 4.549 4.460 -0.048 0.000 0.301 88 C C 1.140 176.095 174.990 -0.058 0.000 1.351 88 C CA -0.184 58.784 59.018 -0.083 0.000 1.757 88 C CB -0.709 27.009 27.740 -0.037 0.000 2.179 88 C HN 0.637 nan 8.230 nan 0.000 0.586 89 E N -0.138 120.026 120.200 -0.060 0.000 2.883 89 E HA -0.236 4.085 4.350 -0.048 0.000 0.271 89 E C -0.164 176.387 176.600 -0.082 0.000 1.049 89 E CA 0.370 56.737 56.400 -0.055 0.000 0.817 89 E CB -1.260 28.414 29.700 -0.044 0.000 1.407 89 E HN 0.706 nan 8.360 nan 0.000 0.434 90 I N 1.362 121.894 120.570 -0.063 0.000 2.505 90 I HA -0.063 4.079 4.170 -0.048 0.000 0.287 90 I C 1.696 177.770 176.117 -0.073 0.000 1.104 90 I CA 0.631 61.887 61.300 -0.074 0.000 1.387 90 I CB 0.538 38.539 38.000 0.003 0.000 1.404 90 I HN 0.148 nan 8.210 nan 0.000 0.528 91 Q N 3.349 123.057 119.800 -0.152 0.000 2.394 91 Q HA 0.076 4.388 4.340 -0.048 0.000 0.218 91 Q C 0.236 176.243 176.000 0.011 0.000 0.907 91 Q CA 0.562 56.322 55.803 -0.072 0.000 0.919 91 Q CB 0.716 29.396 28.738 -0.097 0.000 1.051 91 Q HN 0.832 nan 8.270 nan 0.000 0.538 92 T N -1.688 112.889 114.554 0.038 0.000 2.893 92 T HA 0.694 5.015 4.350 -0.048 0.000 0.293 92 T C -0.617 174.122 174.700 0.065 0.000 1.027 92 T CA -0.716 61.445 62.100 0.103 0.000 0.988 92 T CB 1.592 70.591 68.868 0.217 0.000 1.043 92 T HN 0.010 nan 8.240 nan 0.000 0.461 93 I N 2.103 122.681 120.570 0.014 0.000 2.468 93 I HA 0.344 4.485 4.170 -0.048 0.000 0.285 93 I C 0.270 176.333 176.117 -0.090 0.000 1.039 93 I CA -0.794 60.479 61.300 -0.044 0.000 1.074 93 I CB 1.994 39.963 38.000 -0.051 0.000 1.228 93 I HN 0.691 nan 8.210 nan 0.000 0.436 94 E N 4.358 124.502 120.200 -0.094 0.000 2.371 94 E HA 0.123 4.445 4.350 -0.048 0.000 0.257 94 E C -0.638 175.878 176.600 -0.141 0.000 1.134 94 E CA -0.674 55.668 56.400 -0.098 0.000 0.919 94 E CB 0.838 30.493 29.700 -0.074 0.000 1.025 94 E HN 0.418 nan 8.360 nan 0.000 0.438 95 D N 0.483 120.809 120.400 -0.123 0.000 2.533 95 D HA 0.006 4.617 4.640 -0.048 0.000 0.236 95 D C 0.837 177.033 176.300 -0.173 0.000 1.137 95 D CA 1.158 55.075 54.000 -0.138 0.000 0.867 95 D CB 0.711 41.449 40.800 -0.103 0.000 1.170 95 D HN 0.772 nan 8.370 nan 0.000 0.474 96 G N 2.289 110.972 108.800 -0.195 0.000 2.153 96 G HA2 -0.354 3.578 3.960 -0.048 0.000 0.252 96 G HA3 -0.354 3.578 3.960 -0.048 0.000 0.252 96 G C 1.219 175.925 174.900 -0.323 0.000 0.994 96 G CA 0.654 45.580 45.100 -0.289 0.000 0.698 96 G HN 0.703 nan 8.290 nan 0.000 0.521 97 A N -0.914 121.751 122.820 -0.258 0.000 1.986 97 A HA 0.107 4.399 4.320 -0.048 0.000 0.220 97 A C 1.533 178.930 177.584 -0.312 0.000 1.171 97 A CA 2.091 53.914 52.037 -0.356 0.000 0.640 97 A CB -0.309 18.356 19.000 -0.559 0.000 0.811 97 A HN 1.082 nan 8.150 nan 0.000 0.451 98 Y N -2.059 118.294 120.300 0.088 0.000 2.716 98 Y HA 0.276 4.798 4.550 -0.047 0.000 0.260 98 Y C 1.632 177.564 175.900 0.053 0.000 1.141 98 Y CA -0.106 58.086 58.100 0.154 0.000 1.168 98 Y CB 0.052 38.575 38.460 0.104 0.000 1.189 98 Y HN 0.306 nan 8.280 nan 0.000 0.549 99 Q N 0.888 120.705 119.800 0.028 0.000 2.197 99 Q HA -0.155 4.156 4.340 -0.048 0.000 0.207 99 Q C 1.759 177.818 176.000 0.097 0.000 0.984 99 Q CA 2.298 58.076 55.803 -0.043 0.000 0.869 99 Q CB -0.135 28.377 28.738 -0.377 0.000 0.906 99 Q HN 0.330 nan 8.270 nan 0.000 0.426 100 S N -0.411 115.412 115.700 0.205 0.000 2.481 100 S HA 0.031 4.473 4.470 -0.048 0.000 0.231 100 S C 0.576 175.262 174.600 0.143 0.000 0.996 100 S CA 0.377 58.715 58.200 0.230 0.000 0.942 100 S CB -0.008 63.388 63.200 0.328 0.000 0.768 100 S HN 0.367 nan 8.310 nan 0.000 0.520 101 L N 2.788 124.089 121.223 0.131 0.000 2.796 101 L HA 0.203 4.514 4.340 -0.048 0.000 0.235 101 L C 1.624 178.482 176.870 -0.020 0.000 1.344 101 L CA -0.295 54.589 54.840 0.074 0.000 1.245 101 L CB -0.381 41.726 42.059 0.080 0.000 1.556 101 L HN 0.286 nan 8.230 nan 0.000 0.423 102 S N -1.393 114.244 115.700 -0.106 0.000 2.469 102 S HA -0.166 4.276 4.470 -0.048 0.000 0.238 102 S C 1.413 175.810 174.600 -0.339 0.000 0.998 102 S CA 0.778 58.832 58.200 -0.244 0.000 0.957 102 S CB -0.245 62.753 63.200 -0.336 0.000 0.764 102 S HN 0.566 nan 8.310 nan 0.000 0.514 103 H N -0.254 118.812 119.070 -0.006 0.000 2.586 103 H HA 0.380 4.907 4.556 -0.048 0.000 0.273 103 H C 0.088 175.392 175.328 -0.040 0.000 0.997 103 H CA -0.519 55.517 56.048 -0.019 0.000 1.177 103 H CB -0.072 29.681 29.762 -0.015 0.000 1.471 103 H HN 0.328 nan 8.280 nan 0.000 0.538 104 L N 2.916 124.150 121.223 0.018 0.000 2.513 104 L HA -0.052 4.260 4.340 -0.048 0.000 0.272 104 L C 1.353 178.185 176.870 -0.064 0.000 1.187 104 L CA 0.378 55.191 54.840 -0.046 0.000 0.895 104 L CB 0.755 42.745 42.059 -0.115 0.000 1.147 104 L HN 0.091 nan 8.230 nan 0.000 0.483 105 S N 0.717 116.379 115.700 -0.063 0.000 2.527 105 S HA 0.219 4.660 4.470 -0.048 0.000 0.227 105 S C 0.601 175.142 174.600 -0.099 0.000 1.059 105 S CA 0.080 58.240 58.200 -0.067 0.000 0.919 105 S CB 0.194 63.370 63.200 -0.040 0.000 0.805 105 S HN 0.609 nan 8.310 nan 0.000 0.500 106 T N 2.862 117.349 114.554 -0.113 0.000 2.840 106 T HA 0.664 4.985 4.350 -0.048 0.000 0.287 106 T C -1.661 172.938 174.700 -0.169 0.000 0.991 106 T CA -0.408 61.616 62.100 -0.127 0.000 0.964 106 T CB 1.744 70.555 68.868 -0.095 0.000 0.954 106 T HN 0.245 nan 8.240 nan 0.000 0.438 107 L N 4.915 126.016 121.223 -0.203 0.000 2.356 107 L HA 0.733 5.044 4.340 -0.048 0.000 0.277 107 L C -1.512 175.256 176.870 -0.169 0.000 0.996 107 L CA -0.691 54.002 54.840 -0.245 0.000 0.822 107 L CB 1.011 42.840 42.059 -0.382 0.000 1.256 107 L HN 0.624 nan 8.230 nan 0.000 0.413 108 I N 6.371 126.865 120.570 -0.127 0.000 2.382 108 I HA 0.311 4.453 4.170 -0.048 0.000 0.286 108 I C 0.198 176.289 176.117 -0.042 0.000 1.002 108 I CA -0.059 61.194 61.300 -0.077 0.000 1.135 108 I CB 1.589 39.545 38.000 -0.073 0.000 1.288 108 I HN 0.582 nan 8.210 nan 0.000 0.448 109 L N 4.391 125.611 121.223 -0.006 0.000 2.959 109 L HA 0.217 4.528 4.340 -0.048 0.000 0.259 109 L C 0.469 177.346 176.870 0.013 0.000 1.185 109 L CA 0.046 54.909 54.840 0.038 0.000 0.998 109 L CB 0.431 42.564 42.059 0.123 0.000 1.337 109 L HN 0.569 nan 8.230 nan 0.000 0.555 110 T N 1.101 115.643 114.554 -0.020 0.000 2.891 110 T HA 0.150 4.471 4.350 -0.048 0.000 0.296 110 T C 1.231 175.892 174.700 -0.065 0.000 1.025 110 T CA 1.248 63.328 62.100 -0.034 0.000 1.149 110 T CB 0.442 69.281 68.868 -0.050 0.000 1.007 110 T HN 0.622 nan 8.240 nan 0.000 0.528 111 G N 3.355 112.129 108.800 -0.043 0.000 2.198 111 G HA2 -0.233 3.698 3.960 -0.048 0.000 0.257 111 G HA3 -0.233 3.698 3.960 -0.048 0.000 0.257 111 G C -0.020 174.849 174.900 -0.052 0.000 1.042 111 G CA -0.492 44.574 45.100 -0.056 0.000 0.791 111 G HN 0.744 nan 8.290 nan 0.000 0.502 112 N N 0.632 119.319 118.700 -0.022 0.000 2.399 112 N HA 0.432 5.143 4.740 -0.048 0.000 0.295 112 N C -2.582 172.933 175.510 0.009 0.000 1.048 112 N CA -1.451 51.593 53.050 -0.011 0.000 0.886 112 N CB 2.330 40.823 38.487 0.011 0.000 1.185 112 N HN 0.022 nan 8.380 nan 0.000 0.487 113 P HA 0.227 nan 4.420 nan 0.000 0.225 113 P C -0.015 177.297 177.300 0.020 0.000 1.813 113 P CA -0.091 63.015 63.100 0.011 0.000 1.013 113 P CB -0.395 31.306 31.700 0.002 0.000 1.961 114 I N 1.515 122.109 120.570 0.041 0.000 2.598 114 I HA -0.003 4.139 4.170 -0.048 0.000 0.284 114 I C 1.503 177.656 176.117 0.060 0.000 1.140 114 I CA 0.611 61.946 61.300 0.059 0.000 1.420 114 I CB 0.403 38.464 38.000 0.103 0.000 1.387 114 I HN 0.182 nan 8.210 nan 0.000 0.553 115 Q N 2.777 122.610 119.800 0.055 0.000 2.245 115 Q HA 0.161 4.473 4.340 -0.048 0.000 0.250 115 Q C 0.118 176.153 176.000 0.057 0.000 0.830 115 Q CA 0.048 55.884 55.803 0.055 0.000 0.950 115 Q CB 1.084 29.851 28.738 0.048 0.000 1.124 115 Q HN 0.644 nan 8.270 nan 0.000 0.502 116 S N 0.635 116.368 115.700 0.056 0.000 2.789 116 S HA 0.477 4.918 4.470 -0.048 0.000 0.286 116 S C -1.839 172.777 174.600 0.026 0.000 1.153 116 S CA -0.537 57.688 58.200 0.043 0.000 1.084 116 S CB 0.650 63.876 63.200 0.042 0.000 1.036 116 S HN 0.132 nan 8.310 nan 0.000 0.484 117 L N 5.320 126.553 121.223 0.017 0.000 2.295 117 L HA 0.760 5.072 4.340 -0.048 0.000 0.281 117 L C 0.394 177.211 176.870 -0.088 0.000 1.018 117 L CA -0.167 54.646 54.840 -0.046 0.000 0.841 117 L CB 0.806 42.867 42.059 0.004 0.000 1.218 117 L HN 0.792 nan 8.230 nan 0.000 0.424 118 A N 4.497 127.241 122.820 -0.127 0.000 2.466 118 A HA 0.217 4.509 4.320 -0.048 0.000 0.238 118 A C 1.307 178.800 177.584 -0.153 0.000 1.074 118 A CA -0.039 51.928 52.037 -0.118 0.000 0.774 118 A CB 0.174 19.102 19.000 -0.118 0.000 1.015 118 A HN 0.894 nan 8.150 nan 0.000 0.498 119 L N 1.716 122.877 121.223 -0.104 0.000 2.127 119 L HA -0.119 4.192 4.340 -0.048 0.000 0.211 119 L C 2.150 178.938 176.870 -0.137 0.000 1.089 119 L CA 1.489 56.270 54.840 -0.098 0.000 0.757 119 L CB -0.299 41.726 42.059 -0.058 0.000 0.899 119 L HN 0.856 nan 8.230 nan 0.000 0.434 120 G N -1.555 107.155 108.800 -0.149 0.000 3.523 120 G HA2 0.311 4.243 3.960 -0.048 0.000 0.270 120 G HA3 0.311 4.243 3.960 -0.048 0.000 0.270 120 G C 1.433 176.218 174.900 -0.191 0.000 1.134 120 G CA 0.421 45.427 45.100 -0.158 0.000 0.825 120 G HN 0.301 nan 8.290 nan 0.000 0.534 121 A N 0.620 123.254 122.820 -0.309 0.000 1.948 121 A HA 0.003 4.294 4.320 -0.048 0.000 0.220 121 A C 1.420 178.801 177.584 -0.340 0.000 1.177 121 A CA 1.055 52.825 52.037 -0.446 0.000 0.636 121 A CB -0.362 18.170 19.000 -0.780 0.000 0.815 121 A HN 0.340 nan 8.150 nan 0.000 0.449 122 F N -0.061 119.885 119.950 -0.006 0.000 2.647 122 F HA 0.330 4.828 4.527 -0.048 0.000 0.300 122 F C 1.186 176.959 175.800 -0.044 0.000 1.106 122 F CA -0.703 57.288 58.000 -0.014 0.000 1.313 122 F CB -0.561 38.360 39.000 -0.131 0.000 1.007 122 F HN 0.029 nan 8.300 nan 0.000 0.536 123 S N 0.291 116.022 115.700 0.051 0.000 2.552 123 S HA 0.352 4.794 4.470 -0.048 0.000 0.289 123 S C 1.416 176.027 174.600 0.020 0.000 1.304 123 S CA 1.096 59.288 58.200 -0.015 0.000 1.063 123 S CB 0.289 63.440 63.200 -0.080 0.000 0.848 123 S HN 0.925 nan 8.310 nan 0.000 0.499 124 G N 3.136 111.936 108.800 -0.001 0.000 2.217 124 G HA2 -0.200 3.732 3.960 -0.048 0.000 0.246 124 G HA3 -0.200 3.732 3.960 -0.048 0.000 0.246 124 G C 0.040 174.941 174.900 0.002 0.000 0.990 124 G CA 0.197 45.300 45.100 0.005 0.000 0.627 124 G HN 0.741 nan 8.290 nan 0.000 0.522 125 L N 2.739 123.967 121.223 0.007 0.000 2.533 125 L HA 0.441 4.752 4.340 -0.048 0.000 0.239 125 L C 1.764 178.602 176.870 -0.053 0.000 1.376 125 L CA 0.910 55.730 54.840 -0.034 0.000 1.240 125 L CB 0.346 42.366 42.059 -0.065 0.000 1.487 125 L HN 0.146 nan 8.230 nan 0.000 0.419 126 S N -1.194 114.476 115.700 -0.050 0.000 2.507 126 S HA -0.066 4.375 4.470 -0.048 0.000 0.235 126 S C 1.652 176.225 174.600 -0.045 0.000 0.988 126 S CA 0.957 59.130 58.200 -0.045 0.000 0.944 126 S CB 0.098 63.268 63.200 -0.050 0.000 0.762 126 S HN 0.599 nan 8.310 nan 0.000 0.526 127 S N 0.493 116.160 115.700 -0.054 0.000 2.603 127 S HA 0.315 4.757 4.470 -0.048 0.000 0.232 127 S C 0.089 174.657 174.600 -0.053 0.000 1.016 127 S CA -0.465 57.714 58.200 -0.036 0.000 0.976 127 S CB 0.147 63.344 63.200 -0.005 0.000 0.921 127 S HN 0.278 nan 8.310 nan 0.000 0.516 128 L N 2.777 123.948 121.223 -0.086 0.000 2.559 128 L HA 0.080 4.391 4.340 -0.048 0.000 0.274 128 L C 0.970 177.780 176.870 -0.101 0.000 1.205 128 L CA 1.124 55.891 54.840 -0.121 0.000 0.907 128 L CB 0.442 42.388 42.059 -0.188 0.000 1.153 128 L HN 0.171 nan 8.230 nan 0.000 0.490 129 Q N 2.839 122.584 119.800 -0.091 0.000 2.391 129 Q HA 0.162 4.474 4.340 -0.048 0.000 0.243 129 Q C -0.102 175.855 176.000 -0.072 0.000 0.874 129 Q CA 0.129 55.892 55.803 -0.067 0.000 0.950 129 Q CB 0.848 29.559 28.738 -0.044 0.000 1.103 129 Q HN 0.541 nan 8.270 nan 0.000 0.544 130 K N 1.149 121.492 120.400 -0.096 0.000 2.578 130 K HA 0.365 4.657 4.320 -0.048 0.000 0.250 130 K C -2.005 174.518 176.600 -0.129 0.000 0.955 130 K CA -0.554 55.679 56.287 -0.091 0.000 0.825 130 K CB 1.425 33.878 32.500 -0.077 0.000 1.151 130 K HN -0.091 nan 8.250 nan 0.000 0.432 131 L N 5.498 126.648 121.223 -0.121 0.000 2.319 131 L HA 0.471 4.782 4.340 -0.048 0.000 0.281 131 L C -1.604 175.231 176.870 -0.059 0.000 1.005 131 L CA -0.519 54.231 54.840 -0.150 0.000 0.828 131 L CB 1.755 43.675 42.059 -0.231 0.000 1.227 131 L HN 0.425 nan 8.230 nan 0.000 0.415 132 V N 5.505 125.386 119.914 -0.054 0.000 2.311 132 V HA 0.664 4.756 4.120 -0.048 0.000 0.275 132 V C 0.629 176.737 176.094 0.023 0.000 1.022 132 V CA 0.049 62.341 62.300 -0.012 0.000 0.830 132 V CB 0.973 32.778 31.823 -0.031 0.000 1.012 132 V HN 0.907 nan 8.190 nan 0.000 0.452 133 A N 4.826 127.683 122.820 0.062 0.000 2.812 133 A HA 0.542 4.833 4.320 -0.048 0.000 0.294 133 A C 0.028 177.644 177.584 0.052 0.000 1.014 133 A CA -0.269 51.824 52.037 0.094 0.000 1.024 133 A CB 0.255 19.375 19.000 0.199 0.000 1.162 133 A HN 0.546 nan 8.150 nan 0.000 0.511 134 V N 1.285 121.227 119.914 0.046 0.000 2.673 134 V HA 0.050 4.142 4.120 -0.048 0.000 0.303 134 V C 1.177 177.298 176.094 0.046 0.000 1.046 134 V CA 0.577 62.914 62.300 0.063 0.000 1.126 134 V CB 0.392 32.260 31.823 0.075 0.000 0.934 134 V HN 0.901 nan 8.190 nan 0.000 0.487 135 E N 2.769 123.008 120.200 0.066 0.000 2.230 135 E HA -0.232 4.089 4.350 -0.048 0.000 0.206 135 E C 0.596 177.211 176.600 0.025 0.000 1.309 135 E CA 0.662 57.088 56.400 0.042 0.000 0.697 135 E CB -0.603 29.100 29.700 0.005 0.000 1.146 135 E HN 1.075 nan 8.360 nan 0.000 0.363 136 T N -1.088 113.485 114.554 0.030 0.000 3.228 136 T HA 0.203 4.524 4.350 -0.048 0.000 0.278 136 T C 0.448 175.171 174.700 0.038 0.000 1.014 136 T CA 0.226 62.351 62.100 0.043 0.000 0.904 136 T CB 0.163 69.079 68.868 0.080 0.000 1.110 136 T HN 0.352 nan 8.240 nan 0.000 0.541 137 N N 0.464 119.180 118.700 0.025 0.000 2.776 137 N HA -0.153 4.558 4.740 -0.048 0.000 0.250 137 N C -0.546 174.974 175.510 0.017 0.000 1.112 137 N CA 0.253 53.317 53.050 0.024 0.000 0.733 137 N CB -1.949 36.557 38.487 0.032 0.000 1.097 137 N HN 0.724 nan 8.380 nan 0.000 0.558 138 L N 0.067 121.283 121.223 -0.012 0.000 2.313 138 L HA 0.441 4.753 4.340 -0.048 0.000 0.282 138 L C 1.304 178.155 176.870 -0.032 0.000 1.092 138 L CA 0.584 55.392 54.840 -0.053 0.000 0.831 138 L CB 0.629 42.578 42.059 -0.184 0.000 1.159 138 L HN 0.364 nan 8.230 nan 0.000 0.442 139 A N 3.187 126.004 122.820 -0.005 0.000 2.229 139 A HA 0.220 4.511 4.320 -0.048 0.000 0.211 139 A C 0.596 178.193 177.584 0.022 0.000 1.193 139 A CA 0.218 52.262 52.037 0.013 0.000 0.879 139 A CB 0.420 19.436 19.000 0.027 0.000 0.911 139 A HN 0.587 nan 8.150 nan 0.000 0.492 140 S N -1.608 114.107 115.700 0.026 0.000 2.543 140 S HA 0.486 4.927 4.470 -0.048 0.000 0.274 140 S C 0.009 174.664 174.600 0.092 0.000 1.149 140 S CA -0.575 57.660 58.200 0.057 0.000 0.866 140 S CB 0.652 63.899 63.200 0.078 0.000 1.111 140 S HN 0.173 nan 8.310 nan 0.000 0.457 141 L N 2.911 124.213 121.223 0.132 0.000 2.418 141 L HA 0.119 4.431 4.340 -0.048 0.000 0.218 141 L C 2.109 179.237 176.870 0.429 0.000 1.125 141 L CA 0.444 55.458 54.840 0.289 0.000 0.835 141 L CB -0.202 42.030 42.059 0.288 0.000 0.953 141 L HN 0.675 nan 8.230 nan 0.000 0.454 142 E N 1.151 121.515 120.200 0.273 0.000 2.058 142 E HA -0.214 4.107 4.350 -0.048 0.000 0.194 142 E C 1.623 178.420 176.600 0.327 0.000 0.997 142 E CA 1.737 58.304 56.400 0.278 0.000 0.801 142 E CB -0.410 29.381 29.700 0.152 0.000 0.746 142 E HN 0.702 nan 8.360 nan 0.000 0.450 143 N N -0.088 118.773 118.700 0.269 0.000 2.515 143 N HA -0.107 4.605 4.740 -0.048 0.000 0.185 143 N C 0.225 175.903 175.510 0.280 0.000 1.109 143 N CA 0.066 53.253 53.050 0.228 0.000 0.903 143 N CB -0.340 38.252 38.487 0.175 0.000 0.969 143 N HN -0.063 nan 8.380 nan 0.000 0.450 144 F N 3.155 123.202 119.950 0.162 0.000 2.438 144 F HA 0.314 4.811 4.527 -0.049 0.000 0.360 144 F C -2.055 173.742 175.800 -0.004 0.000 1.118 144 F CA -3.412 54.668 58.000 0.134 0.000 1.164 144 F CB 0.751 39.881 39.000 0.217 0.000 1.131 144 F HN 0.032 nan 8.300 nan 0.000 0.527 145 P HA 0.115 nan 4.420 nan 0.000 0.220 145 P C 0.463 177.631 177.300 -0.220 0.000 1.806 145 P CA 0.366 63.334 63.100 -0.221 0.000 0.976 145 P CB -0.685 30.921 31.700 -0.156 0.000 1.952 146 I N -3.955 116.334 120.570 -0.469 0.000 4.082 146 I HA 0.370 4.511 4.170 -0.048 0.000 0.337 146 I C 1.601 177.473 176.117 -0.408 0.000 1.352 146 I CA -0.220 60.842 61.300 -0.397 0.000 1.097 146 I CB -0.079 37.649 38.000 -0.455 0.000 1.048 146 I HN -0.105 nan 8.210 nan 0.000 0.393 147 G N 0.976 109.428 108.800 -0.581 0.000 2.498 147 G HA2 -0.159 3.772 3.960 -0.048 0.000 0.219 147 G HA3 -0.159 3.772 3.960 -0.048 0.000 0.219 147 G C 1.282 175.987 174.900 -0.324 0.000 1.119 147 G CA 0.632 45.456 45.100 -0.459 0.000 0.766 147 G HN 0.596 nan 8.290 nan 0.000 0.552 148 H N -0.611 118.367 119.070 -0.153 0.000 2.551 148 H HA 0.223 4.752 4.556 -0.046 0.000 0.271 148 H C 0.624 175.899 175.328 -0.088 0.000 0.984 148 H CA -0.139 55.855 56.048 -0.089 0.000 1.164 148 H CB 0.557 30.279 29.762 -0.067 0.000 1.437 148 H HN 0.250 nan 8.280 nan 0.000 0.550 149 L N 3.025 124.222 121.223 -0.043 0.000 2.648 149 L HA 0.083 4.394 4.340 -0.048 0.000 0.238 149 L C 1.677 178.501 176.870 -0.077 0.000 1.316 149 L CA -0.194 54.600 54.840 -0.077 0.000 1.241 149 L CB 0.144 42.111 42.059 -0.154 0.000 1.499 149 L HN 0.188 nan 8.230 nan 0.000 0.411 150 K N -1.314 119.058 120.400 -0.047 0.000 2.360 150 K HA -0.139 4.152 4.320 -0.048 0.000 0.201 150 K C 1.522 178.102 176.600 -0.033 0.000 1.046 150 K CA 1.625 57.888 56.287 -0.039 0.000 0.945 150 K CB -0.388 32.099 32.500 -0.022 0.000 0.750 150 K HN 0.466 nan 8.250 nan 0.000 0.464 151 T N -0.873 113.658 114.554 -0.038 0.000 3.113 151 T HA 0.068 4.389 4.350 -0.048 0.000 0.256 151 T C 0.631 175.307 174.700 -0.041 0.000 1.131 151 T CA -0.396 61.684 62.100 -0.033 0.000 1.074 151 T CB -0.149 68.699 68.868 -0.034 0.000 0.944 151 T HN 0.097 nan 8.240 nan 0.000 0.516 152 L N 1.982 123.170 121.223 -0.059 0.000 2.513 152 L HA 0.211 4.522 4.340 -0.048 0.000 0.272 152 L C 1.093 177.948 176.870 -0.025 0.000 1.187 152 L CA 0.611 55.413 54.840 -0.063 0.000 0.895 152 L CB 0.497 42.499 42.059 -0.094 0.000 1.147 152 L HN 0.069 nan 8.230 nan 0.000 0.483 153 K N 2.631 123.024 120.400 -0.012 0.000 2.350 153 K HA 0.177 4.469 4.320 -0.048 0.000 0.196 153 K C -0.081 176.551 176.600 0.053 0.000 1.084 153 K CA 0.203 56.503 56.287 0.022 0.000 0.967 153 K CB 0.550 33.059 32.500 0.016 0.000 0.950 153 K HN 0.608 nan 8.250 nan 0.000 0.512 154 E N 1.283 121.502 120.200 0.032 0.000 2.263 154 E HA 0.271 4.592 4.350 -0.048 0.000 0.268 154 E C -1.945 174.685 176.600 0.049 0.000 0.884 154 E CA -0.665 55.773 56.400 0.064 0.000 0.766 154 E CB 1.478 31.184 29.700 0.009 0.000 1.196 154 E HN -0.109 nan 8.360 nan 0.000 0.416 155 L N 4.885 126.176 121.223 0.113 0.000 2.343 155 L HA 0.453 4.764 4.340 -0.048 0.000 0.278 155 L C -1.351 175.602 176.870 0.139 0.000 0.996 155 L CA -0.249 54.663 54.840 0.121 0.000 0.831 155 L CB 1.307 43.472 42.059 0.177 0.000 1.232 155 L HN 0.572 nan 8.230 nan 0.000 0.413 156 N N 3.783 122.537 118.700 0.090 0.000 2.546 156 N HA 0.412 5.123 4.740 -0.048 0.000 0.238 156 N C -0.128 175.420 175.510 0.064 0.000 0.984 156 N CA -0.410 52.685 53.050 0.074 0.000 0.935 156 N CB 1.012 39.517 38.487 0.030 0.000 1.122 156 N HN 0.533 nan 8.380 nan 0.000 0.510 157 V N 1.573 121.520 119.914 0.055 0.000 2.940 157 V HA 0.525 4.617 4.120 -0.048 0.000 0.366 157 V C 0.779 176.873 176.094 0.000 0.000 1.353 157 V CA -0.698 61.607 62.300 0.008 0.000 1.232 157 V CB -0.359 31.437 31.823 -0.045 0.000 1.278 157 V HN 0.543 nan 8.190 nan 0.000 0.546 158 A N 0.146 122.973 122.820 0.012 0.000 2.448 158 A HA 0.493 4.784 4.320 -0.048 0.000 0.239 158 A C 0.732 178.330 177.584 0.024 0.000 1.080 158 A CA 0.551 52.559 52.037 -0.050 0.000 0.779 158 A CB -0.584 18.373 19.000 -0.071 0.000 1.026 158 A HN 1.132 nan 8.150 nan 0.000 0.499 159 H N -0.541 118.517 119.070 -0.020 0.000 2.748 159 H HA -0.127 4.403 4.556 -0.044 0.000 0.322 159 H C 0.203 175.520 175.328 -0.018 0.000 1.208 159 H CA 1.089 57.127 56.048 -0.017 0.000 1.151 159 H CB -1.415 28.339 29.762 -0.014 0.000 1.505 159 H HN 0.685 nan 8.280 nan 0.000 0.429 160 N N -0.275 118.447 118.700 0.037 0.000 3.369 160 N HA 0.501 5.212 4.740 -0.048 0.000 0.362 160 N C 0.585 176.099 175.510 0.006 0.000 1.523 160 N CA -0.644 52.416 53.050 0.017 0.000 0.684 160 N CB 0.821 39.297 38.487 -0.018 0.000 1.796 160 N HN 0.126 nan 8.380 nan 0.000 0.641 161 L N 1.026 122.249 121.223 0.000 0.000 3.168 161 L HA 0.483 4.794 4.340 -0.048 0.000 0.277 161 L C -0.033 176.841 176.870 0.006 0.000 1.245 161 L CA -0.031 54.813 54.840 0.006 0.000 1.035 161 L CB 0.135 42.202 42.059 0.012 0.000 1.399 161 L HN 0.251 nan 8.230 nan 0.000 0.580 162 I N 0.625 121.195 120.570 0.001 0.000 2.533 162 I HA -0.033 4.108 4.170 -0.048 0.000 0.284 162 I C 1.095 177.227 176.117 0.024 0.000 1.109 162 I CA 0.547 61.855 61.300 0.013 0.000 1.412 162 I CB 1.027 39.035 38.000 0.013 0.000 1.396 162 I HN 0.372 nan 8.210 nan 0.000 0.543 163 Q N 2.939 122.761 119.800 0.037 0.000 2.378 163 Q HA 0.118 4.429 4.340 -0.048 0.000 0.216 163 Q C 0.427 176.472 176.000 0.074 0.000 0.892 163 Q CA 0.176 56.006 55.803 0.045 0.000 0.931 163 Q CB 0.828 29.591 28.738 0.042 0.000 1.086 163 Q HN 0.677 nan 8.270 nan 0.000 0.528 164 S N -0.648 115.102 115.700 0.083 0.000 2.500 164 S HA 0.338 4.779 4.470 -0.048 0.000 0.301 164 S C -0.627 174.062 174.600 0.147 0.000 1.092 164 S CA -0.751 57.518 58.200 0.115 0.000 1.030 164 S CB 0.794 64.041 63.200 0.078 0.000 1.031 164 S HN 0.355 nan 8.310 nan 0.000 0.483 165 F N 3.874 123.816 119.950 -0.013 0.000 2.732 165 F HA 0.399 4.836 4.527 -0.150 0.000 0.303 165 F C 1.140 176.881 175.800 -0.099 0.000 1.110 165 F CA -0.401 57.560 58.000 -0.066 0.000 1.355 165 F CB 0.163 39.120 39.000 -0.073 0.000 1.081 165 F HN 0.408 nan 8.300 nan 0.000 0.565 166 K N 3.147 123.448 120.400 -0.164 0.000 2.382 166 K HA 0.078 4.369 4.320 -0.048 0.000 0.286 166 K C -0.666 175.705 176.600 -0.382 0.000 1.062 166 K CA 0.049 56.175 56.287 -0.268 0.000 1.000 166 K CB -0.014 32.416 32.500 -0.116 0.000 0.954 166 K HN 0.362 nan 8.250 nan 0.000 0.470 167 L N 7.766 128.634 121.223 -0.593 0.000 2.313 167 L HA 0.214 4.525 4.340 -0.048 0.000 0.282 167 L C -1.876 174.720 176.870 -0.456 0.000 1.092 167 L CA -2.097 52.310 54.840 -0.723 0.000 0.831 167 L CB 0.742 42.156 42.059 -1.075 0.000 1.159 167 L HN 0.436 nan 8.230 nan 0.000 0.442 168 P HA 0.001 nan 4.420 nan 0.000 0.270 168 P C 0.450 177.613 177.300 -0.227 0.000 1.223 168 P CA -0.290 62.655 63.100 -0.259 0.000 0.785 168 P CB 0.624 32.112 31.700 -0.353 0.000 0.923 169 E N 0.988 121.126 120.200 -0.104 0.000 2.171 169 E HA -0.215 4.107 4.350 -0.048 0.000 0.197 169 E C 1.708 178.319 176.600 0.018 0.000 0.997 169 E CA 1.606 57.988 56.400 -0.030 0.000 0.810 169 E CB -0.769 28.939 29.700 0.014 0.000 0.738 169 E HN 0.647 nan 8.360 nan 0.000 0.467 170 Y N -1.517 118.840 120.300 0.095 0.000 2.483 170 Y HA -0.064 4.465 4.550 -0.035 0.000 0.291 170 Y C 1.874 177.773 175.900 -0.002 0.000 1.143 170 Y CA 0.244 58.354 58.100 0.016 0.000 1.289 170 Y CB -1.112 37.331 38.460 -0.030 0.000 0.983 170 Y HN -0.152 nan 8.280 nan 0.000 0.556 171 F N 1.700 121.514 119.950 -0.226 0.000 2.250 171 F HA -0.211 4.305 4.527 -0.018 0.000 0.301 171 F C 2.747 178.531 175.800 -0.026 0.000 1.077 171 F CA 1.731 59.672 58.000 -0.099 0.000 1.348 171 F CB -0.650 38.225 39.000 -0.208 0.000 1.040 171 F HN 0.324 nan 8.300 nan 0.000 0.509 172 S N -0.297 115.469 115.700 0.110 0.000 2.442 172 S HA -0.184 4.257 4.470 -0.048 0.000 0.236 172 S C 1.753 176.376 174.600 0.038 0.000 1.007 172 S CA 1.314 59.552 58.200 0.062 0.000 0.965 172 S CB -0.525 62.698 63.200 0.040 0.000 0.773 172 S HN 0.340 nan 8.310 nan 0.000 0.504 173 N N 1.610 120.327 118.700 0.029 0.000 2.409 173 N HA 0.145 4.857 4.740 -0.048 0.000 0.179 173 N C 0.329 175.826 175.510 -0.020 0.000 1.032 173 N CA 0.575 53.618 53.050 -0.010 0.000 0.898 173 N CB -0.401 38.055 38.487 -0.051 0.000 0.971 173 N HN 0.495 nan 8.380 nan 0.000 0.441 174 L N 1.692 122.903 121.223 -0.020 0.000 2.536 174 L HA 0.193 4.504 4.340 -0.048 0.000 0.242 174 L C 1.094 177.970 176.870 0.011 0.000 1.280 174 L CA -0.195 54.622 54.840 -0.039 0.000 1.221 174 L CB -0.330 41.651 42.059 -0.130 0.000 1.449 174 L HN 0.067 nan 8.230 nan 0.000 0.405 175 T N -4.376 110.186 114.554 0.013 0.000 3.160 175 T HA -0.003 4.319 4.350 -0.048 0.000 0.257 175 T C 1.169 175.885 174.700 0.028 0.000 1.147 175 T CA 0.361 62.477 62.100 0.027 0.000 1.064 175 T CB -0.087 68.794 68.868 0.021 0.000 0.949 175 T HN 0.370 nan 8.240 nan 0.000 0.526 176 N N 0.476 119.188 118.700 0.020 0.000 2.205 176 N HA 0.215 4.927 4.740 -0.048 0.000 0.201 176 N C -0.159 175.372 175.510 0.036 0.000 1.128 176 N CA -0.235 52.829 53.050 0.023 0.000 0.867 176 N CB 0.454 38.947 38.487 0.010 0.000 0.996 176 N HN 0.341 nan 8.380 nan 0.000 0.503 177 L N 2.604 123.856 121.223 0.048 0.000 2.462 177 L HA 0.013 4.324 4.340 -0.048 0.000 0.272 177 L C 1.317 178.241 176.870 0.090 0.000 1.166 177 L CA 0.707 55.592 54.840 0.076 0.000 0.880 177 L CB 0.449 42.574 42.059 0.110 0.000 1.142 177 L HN 0.227 nan 8.230 nan 0.000 0.473 178 E N 2.751 123.012 120.200 0.101 0.000 2.571 178 E HA 0.110 4.432 4.350 -0.048 0.000 0.222 178 E C -0.215 176.465 176.600 0.134 0.000 0.904 178 E CA -0.290 56.171 56.400 0.103 0.000 1.157 178 E CB 0.283 30.037 29.700 0.091 0.000 1.158 178 E HN 0.584 nan 8.360 nan 0.000 0.540 179 H N 0.666 119.774 119.070 0.063 0.000 2.840 179 H HA 0.458 4.991 4.556 -0.039 0.000 0.340 179 H C -1.931 173.446 175.328 0.083 0.000 1.004 179 H CA -0.835 55.249 56.048 0.060 0.000 1.288 179 H CB 2.055 31.838 29.762 0.035 0.000 1.607 179 H HN 0.116 nan 8.280 nan 0.000 0.522 180 L N 5.592 126.852 121.223 0.062 0.000 2.372 180 L HA 0.320 4.632 4.340 -0.048 0.000 0.273 180 L C -0.999 175.934 176.870 0.105 0.000 0.989 180 L CA -0.414 54.522 54.840 0.161 0.000 0.841 180 L CB 1.420 43.590 42.059 0.185 0.000 1.225 180 L HN 0.526 nan 8.230 nan 0.000 0.414 181 D N 4.964 125.469 120.400 0.175 0.000 2.427 181 D HA 0.301 4.913 4.640 -0.048 0.000 0.226 181 D C 0.004 176.330 176.300 0.043 0.000 1.076 181 D CA 0.032 54.092 54.000 0.101 0.000 0.849 181 D CB 1.113 41.995 40.800 0.135 0.000 1.052 181 D HN 0.667 nan 8.370 nan 0.000 0.515 182 L N 2.669 123.885 121.223 -0.011 0.000 3.014 182 L HA 0.117 4.428 4.340 -0.048 0.000 0.263 182 L C 0.815 177.623 176.870 -0.102 0.000 1.207 182 L CA -0.251 54.569 54.840 -0.033 0.000 1.017 182 L CB 0.307 42.364 42.059 -0.004 0.000 1.360 182 L HN 0.278 nan 8.230 nan 0.000 0.560 183 S N -1.525 114.095 115.700 -0.133 0.000 2.576 183 S HA 0.123 4.564 4.470 -0.048 0.000 0.272 183 S C 0.923 175.367 174.600 -0.259 0.000 1.352 183 S CA -0.166 57.918 58.200 -0.193 0.000 1.021 183 S CB 1.058 64.134 63.200 -0.208 0.000 0.887 183 S HN 0.263 nan 8.310 nan 0.000 0.542 184 S N 1.481 117.027 115.700 -0.257 0.000 3.631 184 S HA -0.139 4.302 4.470 -0.048 0.000 0.366 184 S C 0.209 174.712 174.600 -0.163 0.000 0.993 184 S CA 0.678 58.719 58.200 -0.265 0.000 1.167 184 S CB -2.025 60.830 63.200 -0.576 0.000 0.909 184 S HN 0.810 nan 8.310 nan 0.000 0.478 185 N N 0.556 119.190 118.700 -0.110 0.000 3.040 185 N HA 0.381 5.093 4.740 -0.048 0.000 0.339 185 N C 0.300 175.785 175.510 -0.041 0.000 1.387 185 N CA -0.697 52.318 53.050 -0.059 0.000 0.745 185 N CB 0.401 38.860 38.487 -0.047 0.000 1.237 185 N HN 0.001 nan 8.380 nan 0.000 0.565 186 K N 1.077 121.464 120.400 -0.021 0.000 2.758 186 K HA 0.421 4.713 4.320 -0.048 0.000 0.208 186 K C -0.482 176.115 176.600 -0.005 0.000 1.091 186 K CA -0.189 56.091 56.287 -0.011 0.000 1.059 186 K CB 0.106 32.607 32.500 0.001 0.000 0.801 186 K HN 0.424 nan 8.250 nan 0.000 0.470 187 I N 1.781 122.341 120.570 -0.017 0.000 2.396 187 I HA 0.025 4.166 4.170 -0.048 0.000 0.289 187 I C 1.376 177.478 176.117 -0.025 0.000 1.056 187 I CA 0.242 61.537 61.300 -0.008 0.000 1.365 187 I CB 0.871 38.854 38.000 -0.028 0.000 1.407 187 I HN 0.083 nan 8.210 nan 0.000 0.509 188 Q N 3.214 123.013 119.800 -0.002 0.000 2.396 188 Q HA 0.183 4.494 4.340 -0.048 0.000 0.209 188 Q C -0.170 175.815 176.000 -0.025 0.000 0.906 188 Q CA 0.296 56.094 55.803 -0.009 0.000 0.927 188 Q CB 0.632 29.379 28.738 0.015 0.000 1.069 188 Q HN 0.705 nan 8.270 nan 0.000 0.523 189 S N -0.156 115.507 115.700 -0.062 0.000 2.579 189 S HA 0.539 4.980 4.470 -0.048 0.000 0.272 189 S C -0.942 173.511 174.600 -0.246 0.000 1.141 189 S CA -0.719 57.363 58.200 -0.196 0.000 0.843 189 S CB 1.711 64.642 63.200 -0.448 0.000 1.122 189 S HN 0.095 nan 8.310 nan 0.000 0.468 190 I N 2.415 122.771 120.570 -0.355 0.000 2.382 190 I HA 0.380 4.521 4.170 -0.048 0.000 0.285 190 I C -1.260 174.626 176.117 -0.384 0.000 1.007 190 I CA -0.502 60.648 61.300 -0.251 0.000 1.142 190 I CB 0.739 38.586 38.000 -0.255 0.000 1.289 190 I HN 0.594 nan 8.210 nan 0.000 0.453 191 Y N 3.596 123.893 120.300 -0.006 0.000 2.354 191 Y HA 0.173 4.687 4.550 -0.061 0.000 0.322 191 Y C 1.521 177.370 175.900 -0.085 0.000 1.253 191 Y CA -0.552 57.536 58.100 -0.019 0.000 1.272 191 Y CB 1.073 39.556 38.460 0.040 0.000 1.255 191 Y HN 0.596 nan 8.280 nan 0.000 0.500 192 C N -0.059 119.301 119.300 0.100 0.000 2.401 192 C HA -0.228 4.204 4.460 -0.048 0.000 0.276 192 C C 2.667 177.676 174.990 0.032 0.000 1.233 192 C CA 2.067 61.096 59.018 0.019 0.000 1.753 192 C CB -1.397 26.357 27.740 0.022 0.000 2.029 192 C HN 1.059 nan 8.230 nan 0.000 0.478 193 T N -1.156 113.420 114.554 0.037 0.000 2.962 193 T HA -0.143 4.178 4.350 -0.048 0.000 0.270 193 T C 1.078 175.731 174.700 -0.078 0.000 1.088 193 T CA 1.700 63.795 62.100 -0.009 0.000 1.127 193 T CB -0.457 68.395 68.868 -0.026 0.000 0.883 193 T HN 0.422 nan 8.240 nan 0.000 0.493 194 D N 1.831 122.180 120.400 -0.085 0.000 2.133 194 D HA -0.033 4.579 4.640 -0.048 0.000 0.195 194 D C 1.640 177.670 176.300 -0.450 0.000 0.997 194 D CA 0.987 54.836 54.000 -0.253 0.000 0.840 194 D CB -0.263 40.428 40.800 -0.182 0.000 0.947 194 D HN 0.407 nan 8.370 nan 0.000 0.452 195 L N 0.282 121.290 121.223 -0.358 0.000 2.628 195 L HA 0.194 4.505 4.340 -0.048 0.000 0.229 195 L C 2.142 178.655 176.870 -0.595 0.000 1.137 195 L CA -0.185 54.374 54.840 -0.469 0.000 0.909 195 L CB 0.103 41.960 42.059 -0.335 0.000 1.137 195 L HN -0.086 nan 8.230 nan 0.000 0.470 196 R N 0.391 120.693 120.500 -0.330 0.000 2.113 196 R HA -0.228 4.083 4.340 -0.048 0.000 0.244 196 R C 2.168 178.361 176.300 -0.177 0.000 1.142 196 R CA 2.146 58.162 56.100 -0.140 0.000 0.953 196 R CB -0.418 29.858 30.300 -0.039 0.000 0.860 196 R HN 0.294 nan 8.270 nan 0.000 0.438 197 V N 1.094 120.883 119.914 -0.208 0.000 2.490 197 V HA -0.166 3.926 4.120 -0.048 0.000 0.250 197 V C 2.028 178.053 176.094 -0.115 0.000 1.061 197 V CA 1.651 63.873 62.300 -0.130 0.000 1.064 197 V CB -0.126 31.621 31.823 -0.126 0.000 0.670 197 V HN 0.376 nan 8.190 nan 0.000 0.461 198 L N -1.079 120.010 121.223 -0.223 0.000 2.418 198 L HA 0.011 4.322 4.340 -0.048 0.000 0.218 198 L C 2.420 179.245 176.870 -0.075 0.000 1.125 198 L CA 0.529 55.282 54.840 -0.144 0.000 0.835 198 L CB -0.830 41.130 42.059 -0.165 0.000 0.953 198 L HN 0.400 nan 8.230 nan 0.000 0.454 199 H N 0.973 120.046 119.070 0.005 0.000 2.456 199 H HA -0.157 4.316 4.556 -0.139 0.000 0.296 199 H C 1.802 177.141 175.328 0.018 0.000 1.079 199 H CA 1.179 57.236 56.048 0.015 0.000 1.322 199 H CB -0.035 29.730 29.762 0.005 0.000 1.388 199 H HN 0.591 nan 8.280 nan 0.000 0.538 200 Q N 0.007 119.877 119.800 0.116 0.000 2.247 200 Q HA 0.149 4.461 4.340 -0.048 0.000 0.205 200 Q C -0.041 175.994 176.000 0.058 0.000 0.896 200 Q CA 0.070 55.918 55.803 0.075 0.000 0.950 200 Q CB 0.159 28.929 28.738 0.054 0.000 1.054 200 Q HN 0.234 nan 8.270 nan 0.000 0.482 201 M N 1.327 120.964 119.600 0.062 0.000 2.182 201 M HA 0.312 4.763 4.480 -0.048 0.000 0.285 201 M C -2.250 174.085 176.300 0.058 0.000 0.956 201 M CA -1.854 53.478 55.300 0.053 0.000 0.878 201 M CB 1.614 34.244 32.600 0.050 0.000 1.373 201 M HN -0.104 nan 8.290 nan 0.000 0.393 202 P HA -0.072 nan 4.420 nan 0.000 0.220 202 P C 1.159 178.487 177.300 0.046 0.000 1.148 202 P CA 1.117 64.247 63.100 0.051 0.000 0.803 202 P CB 0.226 31.951 31.700 0.042 0.000 0.782 203 L N -1.957 119.292 121.223 0.043 0.000 2.376 203 L HA -0.032 4.280 4.340 -0.048 0.000 0.219 203 L C 1.096 177.992 176.870 0.045 0.000 1.133 203 L CA -0.259 54.605 54.840 0.040 0.000 0.816 203 L CB -0.657 41.422 42.059 0.035 0.000 0.933 203 L HN 0.051 nan 8.230 nan 0.000 0.449 204 L N 1.479 122.734 121.223 0.052 0.000 2.578 204 L HA -0.089 4.222 4.340 -0.048 0.000 0.279 204 L C 0.211 177.114 176.870 0.056 0.000 1.227 204 L CA 0.916 55.791 54.840 0.058 0.000 0.900 204 L CB -0.065 42.033 42.059 0.065 0.000 1.144 204 L HN 0.088 nan 8.230 nan 0.000 0.496 205 N N 5.098 123.831 118.700 0.055 0.000 2.707 205 N HA 0.263 4.975 4.740 -0.048 0.000 0.249 205 N C -1.655 173.886 175.510 0.051 0.000 1.299 205 N CA -0.333 52.748 53.050 0.051 0.000 0.769 205 N CB 0.358 38.872 38.487 0.045 0.000 1.236 205 N HN 0.590 nan 8.380 nan 0.000 0.524 206 L N 1.196 122.448 121.223 0.048 0.000 2.309 206 L HA 0.536 4.848 4.340 -0.048 0.000 0.282 206 L C -0.273 176.594 176.870 -0.005 0.000 1.036 206 L CA -0.436 54.426 54.840 0.036 0.000 0.806 206 L CB 1.331 43.423 42.059 0.055 0.000 1.220 206 L HN 0.300 nan 8.230 nan 0.000 0.429 207 S N 4.995 120.648 115.700 -0.077 0.000 2.457 207 S HA 0.504 4.946 4.470 -0.048 0.000 0.289 207 S C -0.633 173.771 174.600 -0.326 0.000 1.163 207 S CA -0.430 57.648 58.200 -0.203 0.000 1.078 207 S CB 1.360 64.389 63.200 -0.285 0.000 0.987 207 S HN 0.393 nan 8.310 nan 0.000 0.482 208 L N 3.876 124.982 121.223 -0.193 0.000 2.372 208 L HA 0.552 4.863 4.340 -0.048 0.000 0.274 208 L C -1.254 175.524 176.870 -0.154 0.000 0.988 208 L CA -0.295 54.465 54.840 -0.133 0.000 0.833 208 L CB 1.529 43.584 42.059 -0.005 0.000 1.236 208 L HN 0.439 nan 8.230 nan 0.000 0.410 209 D N 5.017 125.315 120.400 -0.169 0.000 2.392 209 D HA 0.320 4.931 4.640 -0.048 0.000 0.228 209 D C -0.069 176.130 176.300 -0.168 0.000 1.074 209 D CA 0.016 53.912 54.000 -0.174 0.000 0.838 209 D CB 1.203 41.910 40.800 -0.156 0.000 1.067 209 D HN 0.675 nan 8.370 nan 0.000 0.511 210 L N 2.723 123.832 121.223 -0.190 0.000 3.168 210 L HA 0.119 4.431 4.340 -0.048 0.000 0.277 210 L C 0.888 177.652 176.870 -0.177 0.000 1.245 210 L CA -0.259 54.448 54.840 -0.222 0.000 1.035 210 L CB 0.369 42.236 42.059 -0.321 0.000 1.399 210 L HN 0.262 nan 8.230 nan 0.000 0.580 211 S N -0.641 114.956 115.700 -0.172 0.000 2.624 211 S HA 0.381 4.822 4.470 -0.048 0.000 0.263 211 S C 0.871 175.380 174.600 -0.152 0.000 1.287 211 S CA -0.510 57.594 58.200 -0.160 0.000 0.990 211 S CB 1.051 64.134 63.200 -0.195 0.000 0.950 211 S HN 0.274 nan 8.310 nan 0.000 0.561 212 L N -0.795 120.352 121.223 -0.127 0.000 3.717 212 L HA -0.177 4.135 4.340 -0.048 0.000 0.414 212 L C -0.228 176.577 176.870 -0.107 0.000 1.228 212 L CA 0.214 54.989 54.840 -0.109 0.000 0.918 212 L CB -2.063 39.924 42.059 -0.120 0.000 1.865 212 L HN 0.689 nan 8.230 nan 0.000 0.922 213 N N 0.691 119.328 118.700 -0.105 0.000 2.384 213 N HA 0.418 5.130 4.740 -0.048 0.000 0.301 213 N C -2.125 173.338 175.510 -0.078 0.000 1.133 213 N CA -1.355 51.639 53.050 -0.092 0.000 0.853 213 N CB 1.789 40.212 38.487 -0.107 0.000 1.241 213 N HN -0.151 nan 8.380 nan 0.000 0.502 214 P HA 0.077 nan 4.420 nan 0.000 0.228 214 P C -0.329 176.939 177.300 -0.054 0.000 1.748 214 P CA 0.186 63.255 63.100 -0.052 0.000 0.909 214 P CB -0.218 31.462 31.700 -0.034 0.000 1.882 215 M N 2.858 122.415 119.600 -0.072 0.000 2.084 215 M HA 0.163 4.614 4.480 -0.048 0.000 0.351 215 M C 0.395 176.654 176.300 -0.069 0.000 1.240 215 M CA -0.224 55.033 55.300 -0.070 0.000 1.083 215 M CB 0.721 33.264 32.600 -0.093 0.000 1.593 215 M HN -0.144 nan 8.290 nan 0.000 0.463 216 N N 4.247 122.930 118.700 -0.029 0.000 2.159 216 N HA 0.119 4.830 4.740 -0.048 0.000 0.217 216 N C -1.058 174.503 175.510 0.085 0.000 1.223 216 N CA -0.149 52.895 53.050 -0.010 0.000 0.896 216 N CB 0.484 38.966 38.487 -0.009 0.000 1.064 216 N HN 0.444 nan 8.380 nan 0.000 0.518 217 F N 1.066 120.939 119.950 -0.130 0.000 2.573 217 F HA 0.596 5.107 4.527 -0.026 0.000 0.316 217 F C -1.700 173.983 175.800 -0.194 0.000 1.148 217 F CA -1.398 56.513 58.000 -0.149 0.000 0.940 217 F CB 1.315 40.211 39.000 -0.173 0.000 1.214 217 F HN -0.132 nan 8.300 nan 0.000 0.448 218 I N 5.693 125.775 120.570 -0.814 0.000 2.418 218 I HA 0.290 4.431 4.170 -0.048 0.000 0.287 218 I C -0.435 174.993 176.117 -1.147 0.000 1.008 218 I CA -0.775 60.044 61.300 -0.801 0.000 1.104 218 I CB 1.858 39.639 38.000 -0.365 0.000 1.264 218 I HN 0.568 nan 8.210 nan 0.000 0.438 219 Q N 7.375 126.536 119.800 -1.064 0.000 2.352 219 Q HA 0.275 4.587 4.340 -0.048 0.000 0.260 219 Q C -2.291 173.487 176.000 -0.371 0.000 0.976 219 Q CA -1.519 53.888 55.803 -0.660 0.000 0.881 219 Q CB 1.032 29.668 28.738 -0.171 0.000 1.235 219 Q HN 0.271 nan 8.270 nan 0.000 0.419 220 P HA -0.036 nan 4.420 nan 0.000 0.264 220 P C -0.038 177.171 177.300 -0.152 0.000 1.183 220 P CA 1.268 64.255 63.100 -0.187 0.000 0.763 220 P CB 0.425 32.054 31.700 -0.118 0.000 0.807 221 G N 2.511 111.217 108.800 -0.156 0.000 2.148 221 G HA2 -0.293 3.638 3.960 -0.048 0.000 0.254 221 G HA3 -0.293 3.638 3.960 -0.048 0.000 0.254 221 G C 1.103 175.934 174.900 -0.115 0.000 0.981 221 G CA 0.333 45.367 45.100 -0.110 0.000 0.670 221 G HN 0.669 nan 8.290 nan 0.000 0.528 222 A N -0.629 122.053 122.820 -0.230 0.000 1.930 222 A HA 0.453 4.744 4.320 -0.048 0.000 0.217 222 A C 0.898 178.258 177.584 -0.372 0.000 1.175 222 A CA 1.243 53.058 52.037 -0.369 0.000 0.627 222 A CB -0.156 18.452 19.000 -0.652 0.000 0.815 222 A HN 0.803 nan 8.150 nan 0.000 0.443 223 F N 0.800 120.784 119.950 0.056 0.000 2.293 223 F HA 0.348 4.966 4.527 0.152 0.000 0.370 223 F C 0.010 175.864 175.800 0.089 0.000 1.090 223 F CA -0.720 57.354 58.000 0.123 0.000 1.133 223 F CB 1.069 40.147 39.000 0.129 0.000 1.360 223 F HN 0.048 nan 8.300 nan 0.000 0.489 224 K N 2.147 122.687 120.400 0.234 0.000 2.347 224 K HA 0.330 4.622 4.320 -0.048 0.000 0.262 224 K C 0.287 176.930 176.600 0.072 0.000 1.052 224 K CA -0.613 55.702 56.287 0.047 0.000 0.946 224 K CB 0.873 33.277 32.500 -0.161 0.000 1.220 224 K HN 0.763 nan 8.250 nan 0.000 0.450 225 E N 1.372 121.642 120.200 0.117 0.000 3.065 225 E HA -0.249 4.072 4.350 -0.048 0.000 0.277 225 E C -0.284 176.404 176.600 0.147 0.000 1.008 225 E CA 0.636 57.104 56.400 0.113 0.000 0.864 225 E CB -1.155 28.582 29.700 0.062 0.000 1.439 225 E HN 0.556 nan 8.360 nan 0.000 0.445 226 I N 1.194 121.892 120.570 0.213 0.000 2.813 226 I HA 0.025 4.167 4.170 -0.048 0.000 0.287 226 I C 1.293 177.490 176.117 0.133 0.000 1.196 226 I CA 0.416 61.833 61.300 0.195 0.000 1.421 226 I CB 0.409 38.547 38.000 0.231 0.000 1.365 226 I HN 0.229 nan 8.210 nan 0.000 0.591 227 R N 5.188 125.749 120.500 0.103 0.000 2.408 227 R HA 0.289 4.600 4.340 -0.048 0.000 0.308 227 R C -1.278 175.060 176.300 0.064 0.000 1.210 227 R CA -0.655 55.490 56.100 0.075 0.000 1.115 227 R CB 0.060 30.398 30.300 0.063 0.000 1.127 227 R HN 0.304 nan 8.270 nan 0.000 0.523 228 L N 4.901 126.154 121.223 0.050 0.000 2.259 228 L HA 0.189 4.501 4.340 -0.048 0.000 0.288 228 L C 1.292 178.171 176.870 0.015 0.000 1.051 228 L CA 0.233 55.089 54.840 0.025 0.000 0.824 228 L CB 1.281 43.333 42.059 -0.011 0.000 1.206 228 L HN 0.580 nan 8.230 nan 0.000 0.429 229 K N 2.456 122.871 120.400 0.025 0.000 2.057 229 K HA -0.039 4.252 4.320 -0.048 0.000 0.207 229 K C -0.197 176.427 176.600 0.040 0.000 1.049 229 K CA 1.300 57.606 56.287 0.031 0.000 0.931 229 K CB 0.455 32.980 32.500 0.042 0.000 0.714 229 K HN 0.627 nan 8.250 nan 0.000 0.440 230 E N 0.246 120.476 120.200 0.049 0.000 2.314 230 E HA 0.348 4.669 4.350 -0.048 0.000 0.272 230 E C -1.527 175.116 176.600 0.072 0.000 0.884 230 E CA -0.604 55.870 56.400 0.123 0.000 0.753 230 E CB 2.471 32.302 29.700 0.219 0.000 1.213 230 E HN 0.032 nan 8.360 nan 0.000 0.432 231 L N 1.922 123.221 121.223 0.126 0.000 2.439 231 L HA 0.678 4.989 4.340 -0.048 0.000 0.270 231 L C -1.518 175.457 176.870 0.176 0.000 0.972 231 L CA -0.562 54.295 54.840 0.029 0.000 0.836 231 L CB 1.545 43.513 42.059 -0.150 0.000 1.255 231 L HN 0.732 nan 8.230 nan 0.000 0.404 232 A N 5.531 128.385 122.820 0.058 0.000 2.304 232 A HA 0.698 4.990 4.320 -0.048 0.000 0.314 232 A C -0.370 177.201 177.584 -0.021 0.000 1.187 232 A CA -0.327 51.737 52.037 0.044 0.000 0.810 232 A CB 0.930 19.749 19.000 -0.302 0.000 1.183 232 A HN 0.822 nan 8.150 nan 0.000 0.487 233 L N 2.598 123.847 121.223 0.044 0.000 3.358 233 L HA 0.182 4.494 4.340 -0.048 0.000 0.301 233 L C -0.046 176.827 176.870 0.005 0.000 1.276 233 L CA -0.333 54.521 54.840 0.023 0.000 1.028 233 L CB 0.232 42.358 42.059 0.112 0.000 1.421 233 L HN 0.847 nan 8.230 nan 0.000 0.604 234 D N -1.055 119.310 120.400 -0.059 0.000 2.344 234 D HA 0.048 4.659 4.640 -0.048 0.000 0.244 234 D C 0.183 176.387 176.300 -0.160 0.000 1.134 234 D CA 0.112 53.998 54.000 -0.189 0.000 0.930 234 D CB 1.122 41.580 40.800 -0.571 0.000 1.175 234 D HN 0.053 nan 8.370 nan 0.000 0.437 235 T N -0.130 114.345 114.554 -0.132 0.000 4.096 235 T HA -0.156 4.165 4.350 -0.048 0.000 0.343 235 T C -0.005 174.639 174.700 -0.093 0.000 0.756 235 T CA 0.795 62.850 62.100 -0.074 0.000 1.914 235 T CB -1.845 67.001 68.868 -0.035 0.000 1.873 235 T HN 0.547 nan 8.240 nan 0.000 0.850 236 N N 0.851 119.477 118.700 -0.122 0.000 2.948 236 N HA 0.484 5.195 4.740 -0.048 0.000 0.323 236 N C 0.910 176.328 175.510 -0.154 0.000 1.374 236 N CA -0.663 52.310 53.050 -0.128 0.000 0.765 236 N CB 0.321 38.732 38.487 -0.125 0.000 1.152 236 N HN 0.434 nan 8.380 nan 0.000 0.528 237 Q N 0.093 119.794 119.800 -0.165 0.000 2.144 237 Q HA 0.395 4.707 4.340 -0.048 0.000 0.305 237 Q C -0.909 174.956 176.000 -0.225 0.000 0.876 237 Q CA -0.085 55.615 55.803 -0.172 0.000 1.130 237 Q CB 0.398 29.073 28.738 -0.104 0.000 1.267 237 Q HN 0.265 nan 8.270 nan 0.000 0.433 238 L N 0.983 121.983 121.223 -0.372 0.000 2.313 238 L HA 0.222 4.533 4.340 -0.048 0.000 0.282 238 L C 1.082 177.587 176.870 -0.609 0.000 1.092 238 L CA 0.060 54.631 54.840 -0.449 0.000 0.831 238 L CB 0.738 42.489 42.059 -0.514 0.000 1.159 238 L HN 0.103 nan 8.230 nan 0.000 0.442 239 K N 1.225 121.481 120.400 -0.239 0.000 2.334 239 K HA 0.118 4.409 4.320 -0.048 0.000 0.195 239 K C 0.340 177.067 176.600 0.211 0.000 1.045 239 K CA 0.301 56.547 56.287 -0.070 0.000 1.004 239 K CB 0.534 33.032 32.500 -0.003 0.000 0.837 239 K HN 0.753 nan 8.250 nan 0.000 0.510 240 S N -0.571 115.280 115.700 0.251 0.000 2.611 240 S HA 0.502 4.944 4.470 -0.048 0.000 0.268 240 S C -0.884 173.906 174.600 0.318 0.000 1.156 240 S CA -1.029 57.399 58.200 0.380 0.000 0.817 240 S CB 1.538 64.858 63.200 0.199 0.000 1.122 240 S HN -0.055 nan 8.310 nan 0.000 0.466 241 V N -2.168 117.872 119.914 0.211 0.000 3.001 241 V HA 0.864 4.956 4.120 -0.048 0.000 0.314 241 V C -3.134 172.904 176.094 -0.093 0.000 1.099 241 V CA -2.548 59.762 62.300 0.017 0.000 0.989 241 V CB 0.663 32.453 31.823 -0.056 0.000 1.040 241 V HN 0.810 nan 8.190 nan 0.000 0.434 242 P HA 0.230 nan 4.420 nan 0.000 0.268 242 P C -0.785 176.281 177.300 -0.389 0.000 1.205 242 P CA 0.103 63.057 63.100 -0.243 0.000 0.771 242 P CB 0.151 31.687 31.700 -0.273 0.000 0.858 243 D N 1.464 121.640 120.400 -0.373 0.000 2.533 243 D HA 0.234 4.845 4.640 -0.048 0.000 0.236 243 D C 1.617 177.376 176.300 -0.903 0.000 1.137 243 D CA 1.828 55.436 54.000 -0.654 0.000 0.867 243 D CB -0.120 40.490 40.800 -0.316 0.000 1.170 243 D HN 0.670 nan 8.370 nan 0.000 0.474 244 G N 2.130 109.875 108.800 -1.758 0.000 2.162 244 G HA2 -0.362 3.569 3.960 -0.048 0.000 0.260 244 G HA3 -0.362 3.569 3.960 -0.048 0.000 0.260 244 G C 1.155 175.717 174.900 -0.563 0.000 0.976 244 G CA 0.350 44.894 45.100 -0.927 0.000 0.655 244 G HN 0.533 nan 8.290 nan 0.000 0.533 245 I N -0.226 119.915 120.570 -0.715 0.000 2.335 245 I HA 0.078 4.219 4.170 -0.048 0.000 0.251 245 I C 1.982 177.902 176.117 -0.329 0.000 1.129 245 I CA 1.573 62.563 61.300 -0.516 0.000 1.402 245 I CB -0.235 37.339 38.000 -0.711 0.000 1.069 245 I HN 0.338 nan 8.210 nan 0.000 0.424 246 F N -0.885 118.983 119.950 -0.136 0.000 2.695 246 F HA 0.125 4.608 4.527 -0.073 0.000 0.303 246 F C 1.695 177.499 175.800 0.006 0.000 1.091 246 F CA -0.434 57.418 58.000 -0.246 0.000 1.300 246 F CB -0.086 38.344 39.000 -0.950 0.000 1.071 246 F HN -0.036 nan 8.300 nan 0.000 0.578 247 D N 0.741 121.275 120.400 0.223 0.000 2.264 247 D HA -0.065 4.546 4.640 -0.048 0.000 0.208 247 D C 1.841 178.262 176.300 0.201 0.000 0.966 247 D CA 1.039 55.201 54.000 0.270 0.000 0.864 247 D CB -0.057 40.863 40.800 0.199 0.000 0.933 247 D HN 0.278 nan 8.370 nan 0.000 0.499 248 R N -0.411 120.183 120.500 0.157 0.000 2.362 248 R HA 0.243 4.555 4.340 -0.048 0.000 0.227 248 R C 0.346 176.731 176.300 0.142 0.000 0.905 248 R CA -0.249 55.927 56.100 0.126 0.000 1.067 248 R CB 0.531 30.881 30.300 0.084 0.000 1.078 248 R HN 0.094 nan 8.270 nan 0.000 0.516 249 L N 1.758 123.086 121.223 0.175 0.000 2.499 249 L HA 0.033 4.344 4.340 -0.048 0.000 0.273 249 L C 0.131 177.074 176.870 0.121 0.000 1.195 249 L CA 0.625 55.552 54.840 0.146 0.000 0.882 249 L CB 0.742 42.876 42.059 0.126 0.000 1.133 249 L HN -0.014 nan 8.230 nan 0.000 0.483 250 T N 1.454 116.065 114.554 0.095 0.000 2.767 250 T HA 0.167 4.489 4.350 -0.048 0.000 0.284 250 T C 0.455 175.189 174.700 0.056 0.000 0.973 250 T CA -0.459 61.685 62.100 0.074 0.000 0.996 250 T CB 1.186 70.095 68.868 0.070 0.000 0.927 250 T HN 0.727 nan 8.240 nan 0.000 0.456 251 S N 1.172 116.898 115.700 0.043 0.000 3.614 251 S HA -0.162 4.280 4.470 -0.048 0.000 0.360 251 S C 0.191 174.803 174.600 0.019 0.000 1.023 251 S CA -0.179 58.036 58.200 0.025 0.000 1.114 251 S CB -1.609 61.606 63.200 0.025 0.000 0.907 251 S HN 0.695 nan 8.310 nan 0.000 0.470 252 L N 1.259 122.496 121.223 0.023 0.000 2.513 252 L HA 0.156 4.467 4.340 -0.048 0.000 0.272 252 L C 1.182 178.038 176.870 -0.025 0.000 1.187 252 L CA 0.932 55.775 54.840 0.005 0.000 0.895 252 L CB 0.462 42.536 42.059 0.025 0.000 1.147 252 L HN 0.334 nan 8.230 nan 0.000 0.483 253 Q N 3.354 123.137 119.800 -0.028 0.000 2.462 253 Q HA 0.232 4.543 4.340 -0.048 0.000 0.224 253 Q C -0.283 175.657 176.000 -0.101 0.000 0.911 253 Q CA 0.540 56.312 55.803 -0.051 0.000 0.925 253 Q CB 0.653 29.380 28.738 -0.019 0.000 1.063 253 Q HN 0.583 nan 8.270 nan 0.000 0.572 254 K N 0.533 120.876 120.400 -0.095 0.000 2.501 254 K HA 0.574 4.865 4.320 -0.048 0.000 0.252 254 K C -1.576 174.903 176.600 -0.202 0.000 0.934 254 K CA -0.389 55.751 56.287 -0.245 0.000 0.797 254 K CB 2.930 35.255 32.500 -0.292 0.000 1.270 254 K HN -0.040 nan 8.250 nan 0.000 0.431 255 I N 1.512 121.875 120.570 -0.346 0.000 2.619 255 I HA 0.451 4.592 4.170 -0.048 0.000 0.292 255 I C -1.449 174.547 176.117 -0.203 0.000 1.100 255 I CA -0.584 60.640 61.300 -0.127 0.000 1.043 255 I CB 1.423 39.351 38.000 -0.119 0.000 1.239 255 I HN 0.632 nan 8.210 nan 0.000 0.420 256 W N 8.080 129.356 121.300 -0.039 0.000 2.475 256 W HA 0.439 5.064 4.660 -0.057 0.000 0.317 256 W C -0.301 176.197 176.519 -0.035 0.000 1.046 256 W CA -0.508 56.826 57.345 -0.018 0.000 1.215 256 W CB 1.820 31.241 29.460 -0.065 0.000 1.335 256 W HN 0.462 nan 8.180 nan 0.000 0.471 257 L N 2.285 123.634 121.223 0.209 0.000 3.217 257 L HA 0.009 4.320 4.340 -0.048 0.000 0.288 257 L C 0.745 177.859 176.870 0.406 0.000 1.202 257 L CA -0.300 54.726 54.840 0.310 0.000 1.027 257 L CB -0.007 42.234 42.059 0.303 0.000 1.427 257 L HN 0.445 nan 8.230 nan 0.000 0.600 258 H N -1.963 117.306 119.070 0.333 0.000 2.703 258 H HA 0.183 4.713 4.556 -0.044 0.000 0.377 258 H C 0.534 175.988 175.328 0.209 0.000 1.392 258 H CA 0.210 56.432 56.048 0.290 0.000 1.458 258 H CB -0.115 29.765 29.762 0.197 0.000 1.529 258 H HN 0.038 nan 8.280 nan 0.000 0.619 259 T N 0.163 114.929 114.554 0.353 0.000 3.946 259 T HA -0.226 4.095 4.350 -0.048 0.000 0.356 259 T C -0.464 174.225 174.700 -0.018 0.000 0.758 259 T CA 0.938 63.143 62.100 0.175 0.000 1.911 259 T CB -2.126 66.880 68.868 0.230 0.000 1.835 259 T HN 0.829 nan 8.240 nan 0.000 0.807 260 N N 1.378 119.996 118.700 -0.137 0.000 2.319 260 N HA 0.360 5.072 4.740 -0.048 0.000 0.305 260 N C -2.668 172.518 175.510 -0.540 0.000 1.103 260 N CA -1.779 50.961 53.050 -0.517 0.000 0.815 260 N CB 2.286 40.117 38.487 -1.094 0.000 1.288 260 N HN 0.007 nan 8.380 nan 0.000 0.493 261 P HA 0.105 nan 4.420 nan 0.000 0.226 261 P C -0.638 176.565 177.300 -0.161 0.000 1.783 261 P CA -0.246 62.726 63.100 -0.213 0.000 0.980 261 P CB -0.857 30.758 31.700 -0.142 0.000 1.967 262 W N 1.192 122.517 121.300 0.043 0.000 2.264 262 W HA 0.033 4.658 4.660 -0.059 0.000 0.331 262 W C 1.012 177.554 176.519 0.039 0.000 1.364 262 W CA -0.385 56.987 57.345 0.045 0.000 1.253 262 W CB 0.236 29.729 29.460 0.055 0.000 1.215 262 W HN 0.215 nan 8.180 nan 0.000 0.561 263 D N 3.718 124.299 120.400 0.302 0.000 2.393 263 D HA 0.100 4.712 4.640 -0.048 0.000 0.232 263 D C -0.076 176.328 176.300 0.172 0.000 1.192 263 D CA -0.312 53.798 54.000 0.183 0.000 0.882 263 D CB 0.536 41.419 40.800 0.139 0.000 1.038 263 D HN 0.359 nan 8.370 nan 0.000 0.499 264 c N 3.231 121.912 118.600 0.136 0.000 2.559 264 c HA 0.140 4.682 4.570 -0.048 0.000 0.300 264 c C 0.990 175.121 174.090 0.068 0.000 1.288 264 c CA -0.344 56.043 56.329 0.097 0.000 1.699 264 c CB -2.171 40.390 42.510 0.086 0.000 1.819 264 c HN 0.651 nan 8.230 nan 0.000 0.600 265 S N -0.163 115.578 115.700 0.068 0.000 2.560 265 S HA 0.223 4.664 4.470 -0.048 0.000 0.284 265 S C -0.157 174.472 174.600 0.048 0.000 1.327 265 S CA -0.213 58.019 58.200 0.052 0.000 1.055 265 S CB 0.214 63.444 63.200 0.050 0.000 0.868 265 S HN 0.517 nan 8.310 nan 0.000 0.506 266 c N 4.521 123.144 118.600 0.038 0.000 2.365 266 c HA 0.579 5.121 4.570 -0.048 0.000 0.351 266 c C -0.712 173.397 174.090 0.032 0.000 1.240 266 c CA -0.935 55.415 56.329 0.035 0.000 2.062 266 c CB 0.638 43.165 42.510 0.027 0.000 2.387 266 c HN 0.875 nan 8.230 nan 0.000 0.537 267 P HA 0.095 nan 4.420 nan 0.000 0.257 267 P C 1.324 178.653 177.300 0.048 0.000 1.281 267 P CA 0.036 63.159 63.100 0.038 0.000 0.826 267 P CB -0.091 31.629 31.700 0.034 0.000 1.237 268 R N 0.819 121.350 120.500 0.051 0.000 2.096 268 R HA -0.144 4.168 4.340 -0.048 0.000 0.240 268 R C 1.601 177.945 176.300 0.074 0.000 1.139 268 R CA 1.435 57.572 56.100 0.062 0.000 0.952 268 R CB -0.758 29.584 30.300 0.069 0.000 0.854 268 R HN 0.076 nan 8.270 nan 0.000 0.436 269 I N 1.564 122.174 120.570 0.066 0.000 3.564 269 I HA -0.064 4.077 4.170 -0.048 0.000 0.294 269 I C 1.009 177.149 176.117 0.038 0.000 1.289 269 I CA 0.690 62.020 61.300 0.050 0.000 1.325 269 I CB -0.142 37.882 38.000 0.039 0.000 1.039 269 I HN 0.265 nan 8.210 nan 0.000 0.474 270 D N -0.121 120.314 120.400 0.059 0.000 2.092 270 D HA -0.336 4.275 4.640 -0.048 0.000 0.193 270 D C 2.131 178.474 176.300 0.073 0.000 0.994 270 D CA 1.792 55.826 54.000 0.057 0.000 0.828 270 D CB -0.252 40.587 40.800 0.065 0.000 0.963 270 D HN 0.438 nan 8.370 nan 0.000 0.450 271 Y N 0.277 120.581 120.300 0.007 0.000 2.097 271 Y HA -0.180 4.340 4.550 -0.050 0.000 0.282 271 Y C 2.069 177.999 175.900 0.050 0.000 1.152 271 Y CA 1.678 59.789 58.100 0.019 0.000 1.136 271 Y CB -0.752 37.693 38.460 -0.025 0.000 0.975 271 Y HN 0.134 nan 8.280 nan 0.000 0.498 272 L N 0.287 121.469 121.223 -0.069 0.000 2.056 272 L HA -0.144 4.168 4.340 -0.048 0.000 0.207 272 L C 2.703 179.496 176.870 -0.128 0.000 1.078 272 L CA 2.227 56.970 54.840 -0.162 0.000 0.749 272 L CB -1.234 40.725 42.059 -0.167 0.000 0.901 272 L HN 0.477 nan 8.230 nan 0.000 0.433 273 S N -0.757 114.882 115.700 -0.102 0.000 2.368 273 S HA -0.241 4.200 4.470 -0.048 0.000 0.225 273 S C 2.143 176.696 174.600 -0.079 0.000 1.030 273 S CA 1.155 59.305 58.200 -0.084 0.000 0.999 273 S CB -0.668 62.499 63.200 -0.054 0.000 0.844 273 S HN 0.496 nan 8.310 nan 0.000 0.459 274 R N -0.387 120.064 120.500 -0.081 0.000 2.073 274 R HA -0.063 4.248 4.340 -0.048 0.000 0.234 274 R C 2.146 178.384 176.300 -0.103 0.000 1.134 274 R CA 1.715 57.766 56.100 -0.082 0.000 0.952 274 R CB -0.479 29.787 30.300 -0.056 0.000 0.850 274 R HN 0.644 nan 8.270 nan 0.000 0.433 275 W N 1.091 122.177 121.300 -0.357 0.000 2.381 275 W HA -0.078 4.565 4.660 -0.028 0.000 0.301 275 W C 1.626 178.009 176.519 -0.226 0.000 1.205 275 W CA 1.103 58.246 57.345 -0.337 0.000 1.285 275 W CB -0.131 29.013 29.460 -0.527 0.000 1.133 275 W HN -0.034 nan 8.180 nan 0.000 0.521 276 L N 0.722 121.954 121.223 0.014 0.000 2.141 276 L HA -0.219 4.092 4.340 -0.048 0.000 0.209 276 L C 2.496 179.235 176.870 -0.218 0.000 1.094 276 L CA 1.229 56.003 54.840 -0.111 0.000 0.763 276 L CB -0.939 41.102 42.059 -0.031 0.000 0.908 276 L HN 0.119 nan 8.230 nan 0.000 0.437 277 N N 0.997 119.593 118.700 -0.175 0.000 2.039 277 N HA -0.253 4.459 4.740 -0.048 0.000 0.193 277 N C 1.827 177.208 175.510 -0.215 0.000 1.044 277 N CA 1.659 54.611 53.050 -0.163 0.000 0.847 277 N CB -0.045 38.372 38.487 -0.117 0.000 1.030 277 N HN 0.214 nan 8.380 nan 0.000 0.422 278 K N 0.209 120.454 120.400 -0.259 0.000 2.063 278 K HA -0.045 4.246 4.320 -0.048 0.000 0.208 278 K C 0.449 176.821 176.600 -0.381 0.000 1.048 278 K CA 1.120 57.234 56.287 -0.288 0.000 0.928 278 K CB -0.068 32.257 32.500 -0.292 0.000 0.713 278 K HN 0.232 nan 8.250 nan 0.000 0.442 279 N N 1.187 119.536 118.700 -0.586 0.000 2.327 279 N HA -0.017 4.695 4.740 -0.048 0.000 0.231 279 N C 0.911 176.137 175.510 -0.473 0.000 1.130 279 N CA 0.357 53.009 53.050 -0.665 0.000 0.845 279 N CB 0.839 38.566 38.487 -1.266 0.000 1.073 279 N HN 0.282 nan 8.380 nan 0.000 0.496 280 S N 0.645 116.147 115.700 -0.330 0.000 2.400 280 S HA -0.246 4.196 4.470 -0.048 0.000 0.232 280 S C 1.678 176.147 174.600 -0.219 0.000 1.025 280 S CA 1.045 59.101 58.200 -0.241 0.000 0.993 280 S CB -0.125 62.968 63.200 -0.178 0.000 0.808 280 S HN 0.250 nan 8.310 nan 0.000 0.478 281 Q N 1.660 121.331 119.800 -0.216 0.000 2.291 281 Q HA 0.115 4.426 4.340 -0.048 0.000 0.205 281 Q C 1.881 177.755 176.000 -0.210 0.000 0.970 281 Q CA 1.200 56.892 55.803 -0.185 0.000 0.876 281 Q CB -0.480 28.163 28.738 -0.160 0.000 0.935 281 Q HN 0.649 nan 8.270 nan 0.000 0.455 282 K N 0.564 120.808 120.400 -0.260 0.000 2.314 282 K HA 0.038 4.329 4.320 -0.048 0.000 0.198 282 K C 0.332 176.745 176.600 -0.311 0.000 1.045 282 K CA 0.066 56.189 56.287 -0.272 0.000 0.988 282 K CB 0.317 32.646 32.500 -0.285 0.000 0.783 282 K HN 0.233 nan 8.250 nan 0.000 0.484 283 E N 2.274 122.305 120.200 -0.282 0.000 2.299 283 E HA -0.026 4.295 4.350 -0.048 0.000 0.272 283 E C -0.641 175.768 176.600 -0.319 0.000 1.043 283 E CA -0.139 56.103 56.400 -0.264 0.000 0.895 283 E CB 0.549 30.150 29.700 -0.166 0.000 1.011 283 E HN 0.010 nan 8.360 nan 0.000 0.432 284 Q N 2.630 122.127 119.800 -0.505 0.000 2.340 284 Q HA 0.411 4.722 4.340 -0.048 0.000 0.259 284 Q C 0.319 176.200 176.000 -0.199 0.000 0.964 284 Q CA -0.117 55.351 55.803 -0.559 0.000 0.900 284 Q CB 1.524 29.434 28.738 -1.379 0.000 1.228 284 Q HN 0.857 nan 8.270 nan 0.000 0.449 285 G N 1.973 110.729 108.800 -0.074 0.000 2.760 285 G HA2 -0.202 3.729 3.960 -0.048 0.000 0.246 285 G HA3 -0.202 3.729 3.960 -0.048 0.000 0.246 285 G C -0.783 174.125 174.900 0.014 0.000 1.359 285 G CA -0.245 44.832 45.100 -0.038 0.000 0.861 285 G HN 0.622 nan 8.290 nan 0.000 0.541 286 S N -0.359 115.358 115.700 0.027 0.000 2.733 286 S HA 0.734 5.176 4.470 -0.048 0.000 0.307 286 S C 0.427 175.129 174.600 0.170 0.000 1.127 286 S CA 0.816 59.054 58.200 0.064 0.000 1.097 286 S CB 0.503 63.712 63.200 0.014 0.000 1.003 286 S HN 2.217 nan 8.310 nan 0.000 0.477 287 A N 5.181 128.115 122.820 0.190 0.000 2.520 287 A HA 0.475 4.766 4.320 -0.048 0.000 0.245 287 A C 0.111 177.813 177.584 0.197 0.000 1.072 287 A CA 0.194 52.395 52.037 0.272 0.000 0.761 287 A CB 0.123 19.178 19.000 0.092 0.000 1.004 287 A HN 0.822 nan 8.150 nan 0.000 0.499 288 K N 1.291 121.876 120.400 0.310 0.000 2.385 288 K HA 0.455 4.747 4.320 -0.048 0.000 0.248 288 K C -1.105 175.656 176.600 0.268 0.000 0.955 288 K CA -0.671 55.743 56.287 0.211 0.000 0.816 288 K CB 1.958 34.550 32.500 0.152 0.000 1.250 288 K HN 0.693 nan 8.250 nan 0.000 0.434 289 c N 2.336 121.041 118.600 0.175 0.000 2.632 289 c HA 0.127 4.669 4.570 -0.048 0.000 0.415 289 c C 0.891 175.065 174.090 0.141 0.000 1.332 289 c CA -0.681 55.752 56.329 0.173 0.000 1.874 289 c CB -0.514 42.062 42.510 0.110 0.000 2.596 289 c HN 0.823 nan 8.230 nan 0.000 0.590 290 S N 2.481 118.265 115.700 0.140 0.000 2.549 290 S HA 0.448 4.890 4.470 -0.048 0.000 0.286 290 S C 1.158 175.798 174.600 0.067 0.000 1.314 290 S CA 0.197 58.449 58.200 0.086 0.000 1.062 290 S CB 0.536 63.775 63.200 0.065 0.000 0.865 290 S HN 1.967 nan 8.310 nan 0.000 0.498 291 G N 2.214 111.044 108.800 0.050 0.000 2.320 291 G HA2 -0.368 3.563 3.960 -0.048 0.000 0.242 291 G HA3 -0.368 3.563 3.960 -0.048 0.000 0.242 291 G C 0.995 175.919 174.900 0.039 0.000 1.033 291 G CA 1.002 46.126 45.100 0.040 0.000 0.620 291 G HN 1.866 nan 8.290 nan 0.000 0.517 292 S N -1.101 114.627 115.700 0.047 0.000 2.613 292 S HA 0.453 4.895 4.470 -0.048 0.000 0.235 292 S C 2.348 176.973 174.600 0.041 0.000 1.073 292 S CA 1.657 59.881 58.200 0.040 0.000 0.899 292 S CB 0.600 63.824 63.200 0.039 0.000 0.818 292 S HN 2.415 nan 8.310 nan 0.000 0.484 293 G N 1.770 110.603 108.800 0.055 0.000 2.179 293 G HA2 -0.309 3.622 3.960 -0.048 0.000 0.260 293 G HA3 -0.309 3.622 3.960 -0.048 0.000 0.260 293 G C -0.022 174.908 174.900 0.051 0.000 0.977 293 G CA 0.474 45.607 45.100 0.056 0.000 0.641 293 G HN 0.808 nan 8.290 nan 0.000 0.533 294 K N 1.440 121.867 120.400 0.047 0.000 2.401 294 K HA 0.380 4.671 4.320 -0.048 0.000 0.278 294 K C -2.124 174.499 176.600 0.039 0.000 1.018 294 K CA -1.412 54.895 56.287 0.034 0.000 0.981 294 K CB 0.556 33.072 32.500 0.027 0.000 0.933 294 K HN 0.047 nan 8.250 nan 0.000 0.477 295 P HA -0.088 nan 4.420 nan 0.000 0.264 295 P C 0.509 177.808 177.300 -0.002 0.000 1.193 295 P CA -0.173 62.937 63.100 0.017 0.000 0.763 295 P CB 0.788 32.487 31.700 -0.003 0.000 0.810 296 V N 4.777 124.682 119.914 -0.016 0.000 2.392 296 V HA -0.276 3.815 4.120 -0.048 0.000 0.249 296 V C 2.379 178.427 176.094 -0.077 0.000 1.059 296 V CA 2.313 64.571 62.300 -0.071 0.000 1.051 296 V CB -1.153 30.548 31.823 -0.204 0.000 0.658 296 V HN 0.661 nan 8.190 nan 0.000 0.455 297 R N 1.428 121.884 120.500 -0.073 0.000 2.241 297 R HA -0.105 4.207 4.340 -0.048 0.000 0.224 297 R C 1.995 178.257 176.300 -0.064 0.000 1.101 297 R CA 1.624 57.677 56.100 -0.079 0.000 0.995 297 R CB -0.587 29.660 30.300 -0.088 0.000 0.870 297 R HN 0.607 nan 8.270 nan 0.000 0.463 298 S N 0.158 115.831 115.700 -0.045 0.000 2.556 298 S HA 0.207 4.649 4.470 -0.048 0.000 0.216 298 S C 0.792 175.376 174.600 -0.027 0.000 0.970 298 S CA -0.654 57.525 58.200 -0.035 0.000 0.912 298 S CB 0.122 63.307 63.200 -0.025 0.000 0.790 298 S HN 0.125 nan 8.310 nan 0.000 0.504 299 I N 3.409 123.963 120.570 -0.027 0.000 2.556 299 I HA 0.283 4.424 4.170 -0.048 0.000 0.284 299 I C -0.103 176.003 176.117 -0.020 0.000 1.114 299 I CA -0.407 60.883 61.300 -0.017 0.000 1.418 299 I CB 0.343 38.336 38.000 -0.012 0.000 1.394 299 I HN 0.271 nan 8.210 nan 0.000 0.552 300 I N 6.016 126.579 120.570 -0.011 0.000 2.439 300 I HA 0.221 4.362 4.170 -0.048 0.000 0.285 300 I C -0.047 176.070 176.117 -0.001 0.000 1.021 300 I CA -0.321 60.973 61.300 -0.010 0.000 1.091 300 I CB 1.596 39.589 38.000 -0.012 0.000 1.242 300 I HN 0.490 nan 8.210 nan 0.000 0.439 301 c N 7.291 125.894 118.600 0.004 0.000 2.605 301 c HA 0.404 4.945 4.570 -0.048 0.000 0.404 301 c C -1.067 173.029 174.090 0.009 0.000 1.284 301 c CA -0.432 55.904 56.329 0.011 0.000 2.199 301 c CB -0.015 42.506 42.510 0.018 0.000 2.647 301 c HN 0.593 nan 8.230 nan 0.000 0.604 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.105 63.100 0.009 0.000 0.800 302 P CB 0.000 31.706 31.700 0.010 0.000 0.726