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 1i2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSRVMVIGGD GYCGWATALH LSKKNYEVCI VDNLVRRLFD HQLGLESLTP DATA SEQUENCE IASIHDRISR WKALTGKSIE LYVGDICDFE FLAESFKSFE PDSVVHFGEQ DATA SEQUENCE RSAPYSMIDR SRAVYTQHNN VIGTLNVLFA IKEFGEECHL VKLGAMGEYG DATA SEQUENCE TPNIDIEEGY ITITHNGRTD TLPYPKQASS FYHLSKVHDS HNIAFTCKAW DATA SEQUENCE GIRATDLNQG VVYGVKTDET EMHEELRNRL DYDAVFGTAL NRFCVQAAVG DATA SEQUENCE HPLTVYGKGG QTRGYLDIRD TVQCVEIAIA NPAKAGEFRV FNQFTEQFSV DATA SEQUENCE NELASLVTKA GSKLGLDVKK MTVPNPRVEA EEHYYNAKHT KLMELGLEPH DATA SEQUENCE YLSDSLLDSL LNFAVQFKDR VDTKQIMPSV SWKKIGVKTK SMT 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 2 S N -0.691 114.982 115.700 -0.045 0.000 2.549 2 S HA 0.332 4.802 4.470 -0.000 0.000 0.286 2 S C 0.600 175.319 174.600 0.199 0.000 1.314 2 S CA -0.064 58.192 58.200 0.093 0.000 1.062 2 S CB 0.052 63.374 63.200 0.204 0.000 0.865 2 S HN 0.467 nan 8.310 nan 0.000 0.498 3 R N 2.928 123.496 120.500 0.114 0.000 2.265 3 R HA 0.507 4.846 4.340 -0.000 0.000 0.319 3 R C -1.154 175.305 176.300 0.265 0.000 1.006 3 R CA -0.626 55.539 56.100 0.109 0.000 0.880 3 R CB 1.145 31.284 30.300 -0.268 0.000 1.077 3 R HN 0.344 nan 8.270 nan 0.000 0.454 4 V N 4.491 124.646 119.914 0.402 0.000 2.487 4 V HA 0.316 4.435 4.120 -0.000 0.000 0.298 4 V C -0.143 176.050 176.094 0.165 0.000 1.028 4 V CA -0.786 61.656 62.300 0.237 0.000 0.860 4 V CB 1.738 33.585 31.823 0.041 0.000 0.991 4 V HN 0.765 nan 8.190 nan 0.000 0.427 5 M N 5.744 125.377 119.600 0.056 0.000 2.080 5 M HA 0.522 5.001 4.480 -0.000 0.000 0.350 5 M C -1.288 174.976 176.300 -0.059 0.000 1.173 5 M CA -0.345 54.856 55.300 -0.164 0.000 1.052 5 M CB 1.116 33.622 32.600 -0.156 0.000 1.577 5 M HN 0.462 nan 8.290 nan 0.000 0.455 6 V N 7.693 127.581 119.914 -0.044 0.000 2.288 6 V HA 0.306 4.426 4.120 -0.000 0.000 0.266 6 V C 0.214 176.389 176.094 0.135 0.000 1.048 6 V CA -0.454 61.901 62.300 0.091 0.000 0.842 6 V CB 0.203 32.089 31.823 0.105 0.000 1.064 6 V HN 0.787 nan 8.190 nan 0.000 0.472 7 I N 4.179 124.854 120.570 0.176 0.000 2.496 7 I HA 0.433 4.603 4.170 -0.000 0.000 0.285 7 I C 1.371 177.681 176.117 0.321 0.000 1.080 7 I CA 0.651 62.076 61.300 0.209 0.000 1.404 7 I CB 0.782 38.889 38.000 0.179 0.000 1.403 7 I HN 0.823 nan 8.210 nan 0.000 0.539 8 G N 4.314 113.254 108.800 0.234 0.000 2.132 8 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 8 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 8 G C 0.943 175.908 174.900 0.108 0.000 0.989 8 G CA 0.072 45.290 45.100 0.197 0.000 0.676 8 G HN 0.971 nan 8.290 nan 0.000 0.522 9 G N -0.145 108.719 108.800 0.108 0.000 2.586 9 G HA2 0.110 4.070 3.960 -0.000 0.000 0.215 9 G HA3 0.110 4.070 3.960 -0.000 0.000 0.215 9 G C 1.017 175.980 174.900 0.105 0.000 1.128 9 G CA 1.482 46.626 45.100 0.075 0.000 0.774 9 G HN 0.608 nan 8.290 nan 0.000 0.543 10 D N -0.412 120.000 120.400 0.020 0.000 2.360 10 D HA 0.183 4.823 4.640 -0.000 0.000 0.210 10 D C 1.716 177.972 176.300 -0.074 0.000 1.047 10 D CA 0.427 54.383 54.000 -0.072 0.000 0.854 10 D CB -0.010 40.707 40.800 -0.139 0.000 0.936 10 D HN 0.191 nan 8.370 nan 0.000 0.514 11 G N -0.873 107.903 108.800 -0.039 0.000 2.588 11 G HA2 0.023 3.983 3.960 -0.000 0.000 0.278 11 G HA3 0.023 3.983 3.960 -0.000 0.000 0.278 11 G C 0.458 175.369 174.900 0.018 0.000 1.307 11 G CA -0.306 44.773 45.100 -0.035 0.000 1.016 11 G HN 0.156 nan 8.290 nan 0.000 0.503 12 Y N -0.431 119.803 120.300 -0.110 0.000 2.049 12 Y HA -0.227 4.323 4.550 -0.000 0.000 0.277 12 Y C 2.811 178.618 175.900 -0.154 0.000 1.143 12 Y CA 1.976 60.022 58.100 -0.090 0.000 1.115 12 Y CB -0.719 37.700 38.460 -0.068 0.000 0.975 12 Y HN 0.320 nan 8.280 nan 0.000 0.487 13 C N 0.126 119.227 119.300 -0.332 0.000 2.466 13 C HA 0.032 4.492 4.460 -0.000 0.000 0.278 13 C C 2.999 177.437 174.990 -0.920 0.000 1.288 13 C CA 1.029 59.680 59.018 -0.612 0.000 1.722 13 C CB -1.674 25.819 27.740 -0.412 0.000 2.017 13 C HN 0.810 nan 8.230 nan 0.000 0.488 14 G N -0.665 107.493 108.800 -1.071 0.000 2.418 14 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 14 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 14 G C 1.611 176.295 174.900 -0.359 0.000 1.158 14 G CA 0.659 45.167 45.100 -0.987 0.000 0.771 14 G HN 0.732 nan 8.290 nan 0.000 0.545 15 W N 1.545 122.621 121.300 -0.372 0.000 2.379 15 W HA -0.034 4.625 4.660 -0.000 0.000 0.307 15 W C 2.570 178.917 176.519 -0.287 0.000 1.200 15 W CA 1.407 58.590 57.345 -0.271 0.000 1.297 15 W CB -0.118 29.221 29.460 -0.202 0.000 1.140 15 W HN 0.315 nan 8.180 nan 0.000 0.507 16 A N 0.679 123.245 122.820 -0.422 0.000 1.908 16 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 16 A C 1.882 179.198 177.584 -0.448 0.000 1.181 16 A CA 2.545 54.279 52.037 -0.505 0.000 0.627 16 A CB -1.317 17.447 19.000 -0.392 0.000 0.818 16 A HN 0.330 nan 8.150 nan 0.000 0.445 17 T N 0.156 114.489 114.554 -0.369 0.000 2.777 17 T HA 0.027 4.376 4.350 -0.000 0.000 0.266 17 T C 2.248 176.822 174.700 -0.209 0.000 1.040 17 T CA 1.480 63.461 62.100 -0.199 0.000 1.141 17 T CB -0.448 68.383 68.868 -0.061 0.000 0.868 17 T HN 0.600 nan 8.240 nan 0.000 0.444 18 A N 1.368 124.007 122.820 -0.301 0.000 1.883 18 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 18 A C 2.318 179.606 177.584 -0.493 0.000 1.186 18 A CA 1.257 53.109 52.037 -0.307 0.000 0.624 18 A CB -0.895 17.951 19.000 -0.257 0.000 0.822 18 A HN 0.464 nan 8.150 nan 0.000 0.444 19 L N -1.707 119.015 121.223 -0.836 0.000 2.046 19 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 19 L C 2.695 179.215 176.870 -0.582 0.000 1.077 19 L CA 1.866 56.048 54.840 -1.095 0.000 0.747 19 L CB -0.705 40.520 42.059 -1.389 0.000 0.896 19 L HN 0.634 nan 8.230 nan 0.000 0.432 20 H N 0.404 119.211 119.070 -0.437 0.000 2.321 20 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 20 H C 2.163 177.448 175.328 -0.073 0.000 1.087 20 H CA 1.675 57.599 56.048 -0.206 0.000 1.319 20 H CB -0.090 29.566 29.762 -0.176 0.000 1.379 20 H HN 0.139 nan 8.280 nan 0.000 0.501 21 L N -0.881 120.241 121.223 -0.170 0.000 2.083 21 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 21 L C 2.764 179.679 176.870 0.075 0.000 1.083 21 L CA 1.408 56.186 54.840 -0.104 0.000 0.752 21 L CB -0.665 41.290 42.059 -0.174 0.000 0.899 21 L HN 0.306 nan 8.230 nan 0.000 0.433 22 S N -0.132 115.579 115.700 0.018 0.000 2.368 22 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 22 S C 2.183 176.930 174.600 0.245 0.000 1.030 22 S CA 1.329 59.630 58.200 0.169 0.000 0.999 22 S CB -0.115 63.207 63.200 0.204 0.000 0.844 22 S HN 0.224 nan 8.310 nan 0.000 0.459 23 K N 0.957 121.496 120.400 0.233 0.000 2.097 23 K HA -0.040 4.279 4.320 -0.000 0.000 0.206 23 K C 1.197 177.843 176.600 0.077 0.000 1.049 23 K CA 1.081 57.518 56.287 0.250 0.000 0.933 23 K CB -0.234 32.413 32.500 0.245 0.000 0.717 23 K HN 0.201 nan 8.250 nan 0.000 0.442 24 K N 1.686 122.078 120.400 -0.013 0.000 2.569 24 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 24 K C 0.033 176.623 176.600 -0.016 0.000 1.026 24 K CA 0.055 56.332 56.287 -0.017 0.000 1.093 24 K CB -0.410 32.072 32.500 -0.030 0.000 0.849 24 K HN 0.238 nan 8.250 nan 0.000 0.509 25 N N -0.248 118.469 118.700 0.027 0.000 2.829 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 25 N C -0.778 174.686 175.510 -0.077 0.000 1.090 25 N CA 0.702 53.735 53.050 -0.028 0.000 0.781 25 N CB -1.755 36.678 38.487 -0.090 0.000 1.124 25 N HN 0.268 nan 8.380 nan 0.000 0.559 26 Y N 0.957 121.270 120.300 0.023 0.000 2.307 26 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 26 Y C 1.204 177.151 175.900 0.079 0.000 1.238 26 Y CA -0.433 57.693 58.100 0.042 0.000 1.280 26 Y CB 0.713 39.197 38.460 0.041 0.000 1.248 26 Y HN -0.032 nan 8.280 nan 0.000 0.508 27 E N 1.266 121.620 120.200 0.256 0.000 2.229 27 E HA 0.496 4.846 4.350 -0.000 0.000 0.283 27 E C -1.656 175.183 176.600 0.398 0.000 1.030 27 E CA -0.248 56.301 56.400 0.249 0.000 0.836 27 E CB 0.587 30.373 29.700 0.142 0.000 1.068 27 E HN 0.388 nan 8.360 nan 0.000 0.401 28 V N 4.644 124.759 119.914 0.335 0.000 2.823 28 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 28 V C -0.298 175.814 176.094 0.029 0.000 1.072 28 V CA -0.916 61.510 62.300 0.210 0.000 0.937 28 V CB 1.390 33.265 31.823 0.086 0.000 1.013 28 V HN 1.015 nan 8.190 nan 0.000 0.430 29 C N 3.538 122.641 119.300 -0.330 0.000 2.889 29 C HA 0.854 5.314 4.460 -0.000 0.000 0.307 29 C C -0.815 174.051 174.990 -0.208 0.000 1.251 29 C CA -0.818 57.965 59.018 -0.392 0.000 1.593 29 C CB 0.895 28.096 27.740 -0.899 0.000 2.104 29 C HN 0.799 nan 8.230 nan 0.000 0.476 30 I N 2.309 122.842 120.570 -0.062 0.000 2.433 30 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 30 I C -0.715 175.459 176.117 0.095 0.000 1.001 30 I CA -0.593 60.717 61.300 0.017 0.000 1.119 30 I CB 2.069 40.095 38.000 0.043 0.000 1.289 30 I HN 0.581 nan 8.210 nan 0.000 0.438 31 V N 5.472 125.453 119.914 0.112 0.000 2.378 31 V HA 0.524 4.644 4.120 -0.000 0.000 0.288 31 V C -0.679 175.524 176.094 0.181 0.000 1.016 31 V CA -0.339 62.083 62.300 0.203 0.000 0.840 31 V CB 1.617 33.521 31.823 0.134 0.000 0.994 31 V HN 0.675 nan 8.190 nan 0.000 0.431 32 D N 3.205 123.704 120.400 0.165 0.000 2.769 32 D HA 0.187 4.826 4.640 -0.000 0.000 0.219 32 D C -0.096 176.208 176.300 0.007 0.000 1.245 32 D CA -0.347 53.700 54.000 0.079 0.000 0.801 32 D CB 2.230 43.047 40.800 0.029 0.000 1.598 32 D HN 0.507 nan 8.370 nan 0.000 0.485 33 N N 3.340 122.020 118.700 -0.033 0.000 2.280 33 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 33 N C 1.075 176.519 175.510 -0.109 0.000 1.109 33 N CA 0.062 53.052 53.050 -0.100 0.000 0.855 33 N CB -0.190 38.235 38.487 -0.103 0.000 0.974 33 N HN 0.620 nan 8.380 nan 0.000 0.482 34 L N -0.830 120.327 121.223 -0.110 0.000 4.232 34 L HA -0.215 4.125 4.340 -0.000 0.000 0.415 34 L C 1.122 177.855 176.870 -0.228 0.000 1.168 34 L CA 0.288 55.040 54.840 -0.148 0.000 0.966 34 L CB -2.109 39.882 42.059 -0.113 0.000 2.052 34 L HN 0.081 nan 8.230 nan 0.000 0.887 35 V N 0.425 120.168 119.914 -0.284 0.000 2.594 35 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 35 V C 2.614 178.176 176.094 -0.887 0.000 1.069 35 V CA 2.554 64.542 62.300 -0.521 0.000 1.082 35 V CB -0.141 31.394 31.823 -0.479 0.000 0.680 35 V HN 0.635 nan 8.190 nan 0.000 0.469 36 R N 0.648 120.778 120.500 -0.617 0.000 2.105 36 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 36 R C 2.291 178.315 176.300 -0.460 0.000 1.135 36 R CA 1.885 57.649 56.100 -0.560 0.000 0.967 36 R CB -0.517 29.580 30.300 -0.338 0.000 0.861 36 R HN 0.518 nan 8.270 nan 0.000 0.442 37 R N -0.364 119.924 120.500 -0.355 0.000 2.115 37 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 37 R C 2.097 178.262 176.300 -0.224 0.000 1.100 37 R CA 1.195 57.125 56.100 -0.283 0.000 0.980 37 R CB -0.502 29.681 30.300 -0.195 0.000 0.875 37 R HN 0.194 nan 8.270 nan 0.000 0.445 38 L N 0.314 121.413 121.223 -0.207 0.000 2.093 38 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 38 L C 1.682 178.583 176.870 0.051 0.000 1.085 38 L CA 1.655 56.467 54.840 -0.047 0.000 0.755 38 L CB -0.401 41.578 42.059 -0.134 0.000 0.904 38 L HN -0.042 nan 8.230 nan 0.000 0.435 39 F N 0.203 120.095 119.950 -0.098 0.000 2.171 39 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 39 F C 2.383 178.147 175.800 -0.059 0.000 1.090 39 F CA 1.071 59.035 58.000 -0.061 0.000 1.293 39 F CB -1.304 37.593 39.000 -0.171 0.000 1.013 39 F HN 0.200 nan 8.300 nan 0.000 0.486 40 D N -0.899 119.491 120.400 -0.017 0.000 2.097 40 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 40 D C 2.159 178.419 176.300 -0.067 0.000 0.989 40 D CA 1.587 55.514 54.000 -0.122 0.000 0.827 40 D CB -0.587 40.029 40.800 -0.306 0.000 0.966 40 D HN 0.378 nan 8.370 nan 0.000 0.456 41 H N 0.304 119.382 119.070 0.013 0.000 2.321 41 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 41 H C 2.260 177.615 175.328 0.046 0.000 1.087 41 H CA 1.228 57.286 56.048 0.017 0.000 1.319 41 H CB 0.131 29.891 29.762 -0.003 0.000 1.379 41 H HN 0.178 nan 8.280 nan 0.000 0.501 42 Q N 0.135 120.059 119.800 0.207 0.000 2.124 42 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 42 Q C 1.809 177.886 176.000 0.129 0.000 0.977 42 Q CA 1.023 56.923 55.803 0.161 0.000 0.850 42 Q CB 0.154 29.007 28.738 0.192 0.000 0.901 42 Q HN 0.501 nan 8.270 nan 0.000 0.429 43 L N -1.121 120.188 121.223 0.142 0.000 2.592 43 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 43 L C 0.892 177.810 176.870 0.080 0.000 1.127 43 L CA 0.251 55.158 54.840 0.112 0.000 0.884 43 L CB 0.219 42.373 42.059 0.159 0.000 1.065 43 L HN 0.358 nan 8.230 nan 0.000 0.457 44 G N 1.143 109.988 108.800 0.075 0.000 2.182 44 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 44 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 44 G C -0.067 174.852 174.900 0.032 0.000 1.042 44 G CA -0.049 45.085 45.100 0.057 0.000 0.775 44 G HN 0.220 nan 8.290 nan 0.000 0.501 45 L N -0.953 120.273 121.223 0.005 0.000 2.332 45 L HA 0.927 5.267 4.340 -0.000 0.000 0.269 45 L C 0.235 177.048 176.870 -0.095 0.000 1.016 45 L CA -0.920 53.890 54.840 -0.049 0.000 0.809 45 L CB 2.050 44.086 42.059 -0.039 0.000 1.280 45 L HN 0.205 nan 8.230 nan 0.000 0.447 46 E N 0.077 120.199 120.200 -0.131 0.000 2.363 46 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 46 E C -1.181 175.356 176.600 -0.105 0.000 0.953 46 E CA -0.663 55.676 56.400 -0.100 0.000 0.778 46 E CB 2.340 32.035 29.700 -0.007 0.000 1.220 46 E HN 0.659 nan 8.360 nan 0.000 0.431 47 S N 2.267 117.914 115.700 -0.088 0.000 2.572 47 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 47 S C 1.377 176.039 174.600 0.103 0.000 1.341 47 S CA 0.185 58.359 58.200 -0.043 0.000 1.043 47 S CB 0.732 63.883 63.200 -0.083 0.000 0.887 47 S HN 0.799 nan 8.310 nan 0.000 0.516 48 L N 4.715 126.064 121.223 0.210 0.000 2.046 48 L HA 0.079 4.418 4.340 -0.000 0.000 0.208 48 L C 1.323 178.108 176.870 -0.142 0.000 1.077 48 L CA 2.154 57.089 54.840 0.158 0.000 0.747 48 L CB -1.019 41.129 42.059 0.148 0.000 0.896 48 L HN 0.873 nan 8.230 nan 0.000 0.432 49 T N -0.905 113.512 114.554 -0.228 0.000 2.882 49 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 49 T C -2.581 171.966 174.700 -0.254 0.000 0.992 49 T CA -2.079 59.722 62.100 -0.498 0.000 1.076 49 T CB 0.963 69.642 68.868 -0.315 0.000 0.961 49 T HN 0.146 nan 8.240 nan 0.000 0.490 50 P HA 0.370 nan 4.420 nan 0.000 0.281 50 P C -0.358 176.901 177.300 -0.068 0.000 1.252 50 P CA -0.567 62.480 63.100 -0.088 0.000 0.778 50 P CB 0.604 32.293 31.700 -0.018 0.000 0.895 51 I N -0.152 120.377 120.570 -0.069 0.000 2.693 51 I HA 0.823 4.992 4.170 -0.000 0.000 0.303 51 I C -0.285 175.784 176.117 -0.079 0.000 1.025 51 I CA -1.539 59.713 61.300 -0.080 0.000 1.086 51 I CB 2.258 40.180 38.000 -0.130 0.000 1.268 51 I HN 0.218 nan 8.210 nan 0.000 0.440 52 A N 3.052 125.818 122.820 -0.090 0.000 2.257 52 A HA 0.614 4.934 4.320 -0.000 0.000 0.289 52 A C 0.433 177.937 177.584 -0.134 0.000 1.095 52 A CA -0.143 51.849 52.037 -0.076 0.000 0.836 52 A CB 0.436 19.413 19.000 -0.038 0.000 1.111 52 A HN 0.974 nan 8.150 nan 0.000 0.497 53 S N -0.223 115.427 115.700 -0.082 0.000 2.584 53 S HA 0.160 4.629 4.470 -0.000 0.000 0.270 53 S C 1.037 175.554 174.600 -0.139 0.000 1.346 53 S CA 0.184 58.341 58.200 -0.071 0.000 1.018 53 S CB 0.308 63.518 63.200 0.016 0.000 0.899 53 S HN 1.001 nan 8.310 nan 0.000 0.542 54 I N 1.376 121.847 120.570 -0.164 0.000 2.335 54 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 54 I C 1.927 177.896 176.117 -0.246 0.000 1.129 54 I CA 1.781 62.898 61.300 -0.304 0.000 1.402 54 I CB -0.811 37.003 38.000 -0.310 0.000 1.069 54 I HN 0.842 nan 8.210 nan 0.000 0.424 55 H N 0.043 119.050 119.070 -0.106 0.000 2.357 55 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 55 H C 1.813 177.117 175.328 -0.040 0.000 1.082 55 H CA 1.742 57.755 56.048 -0.057 0.000 1.342 55 H CB -0.342 29.393 29.762 -0.045 0.000 1.389 55 H HN 0.314 nan 8.280 nan 0.000 0.511 56 D N 0.080 120.523 120.400 0.071 0.000 2.183 56 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 56 D C 2.109 178.421 176.300 0.021 0.000 0.969 56 D CA 0.640 54.662 54.000 0.036 0.000 0.842 56 D CB -0.046 40.766 40.800 0.020 0.000 0.957 56 D HN 0.277 nan 8.370 nan 0.000 0.484 57 R N 0.182 120.646 120.500 -0.059 0.000 2.070 57 R HA -0.026 4.314 4.340 -0.000 0.000 0.233 57 R C 2.490 178.906 176.300 0.194 0.000 1.137 57 R CA 0.836 56.900 56.100 -0.060 0.000 0.945 57 R CB -0.272 29.654 30.300 -0.623 0.000 0.845 57 R HN 0.212 nan 8.270 nan 0.000 0.430 58 I N -0.029 120.622 120.570 0.135 0.000 2.315 58 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 58 I C 2.590 178.837 176.117 0.218 0.000 1.117 58 I CA 1.071 62.516 61.300 0.241 0.000 1.404 58 I CB -0.278 37.790 38.000 0.114 0.000 1.071 58 I HN 0.199 nan 8.210 nan 0.000 0.419 59 S N 0.673 116.452 115.700 0.131 0.000 2.382 59 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 59 S C 2.198 176.849 174.600 0.086 0.000 1.027 59 S CA 1.495 59.751 58.200 0.094 0.000 0.991 59 S CB -0.153 63.084 63.200 0.062 0.000 0.823 59 S HN 0.260 nan 8.310 nan 0.000 0.469 60 R N 0.701 121.259 120.500 0.097 0.000 2.075 60 R HA -0.016 4.323 4.340 -0.000 0.000 0.232 60 R C 2.171 178.552 176.300 0.134 0.000 1.126 60 R CA 1.876 57.997 56.100 0.035 0.000 0.963 60 R CB -1.198 29.092 30.300 -0.017 0.000 0.858 60 R HN 0.743 nan 8.270 nan 0.000 0.435 61 W N 1.442 122.776 121.300 0.056 0.000 2.363 61 W HA -0.220 4.440 4.660 -0.000 0.000 0.296 61 W C 1.572 178.107 176.519 0.025 0.000 1.212 61 W CA 1.689 59.067 57.345 0.056 0.000 1.260 61 W CB -0.086 29.429 29.460 0.092 0.000 1.131 61 W HN 0.211 nan 8.180 nan 0.000 0.530 62 K N 0.490 120.935 120.400 0.074 0.000 2.097 62 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 62 K C 2.219 178.757 176.600 -0.103 0.000 1.050 62 K CA 1.501 57.757 56.287 -0.052 0.000 0.938 62 K CB -0.372 32.148 32.500 0.034 0.000 0.718 62 K HN 0.041 nan 8.250 nan 0.000 0.442 63 A N 1.160 123.942 122.820 -0.063 0.000 1.930 63 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 63 A C 2.057 179.576 177.584 -0.108 0.000 1.175 63 A CA 1.132 53.127 52.037 -0.071 0.000 0.627 63 A CB -0.446 18.521 19.000 -0.055 0.000 0.815 63 A HN 0.290 nan 8.150 nan 0.000 0.443 64 L N -0.762 120.372 121.223 -0.148 0.000 2.068 64 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 64 L C 2.828 179.534 176.870 -0.273 0.000 1.076 64 L CA 1.829 56.565 54.840 -0.173 0.000 0.753 64 L CB -0.452 41.520 42.059 -0.145 0.000 0.910 64 L HN 0.621 nan 8.230 nan 0.000 0.439 65 T N -4.878 109.391 114.554 -0.475 0.000 2.990 65 T HA 0.274 4.623 4.350 -0.000 0.000 0.250 65 T C 1.457 175.954 174.700 -0.337 0.000 1.041 65 T CA 0.528 62.322 62.100 -0.510 0.000 1.010 65 T CB 0.919 69.213 68.868 -0.957 0.000 1.003 65 T HN 0.432 nan 8.240 nan 0.000 0.499 66 G N 1.623 110.258 108.800 -0.275 0.000 2.199 66 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 66 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 66 G C -0.033 174.792 174.900 -0.126 0.000 0.982 66 G CA 0.142 45.148 45.100 -0.156 0.000 0.632 66 G HN 0.672 nan 8.290 nan 0.000 0.529 67 K N 1.065 121.348 120.400 -0.195 0.000 2.205 67 K HA 0.543 4.863 4.320 -0.000 0.000 0.279 67 K C -0.245 176.403 176.600 0.079 0.000 1.027 67 K CA -0.113 56.147 56.287 -0.045 0.000 0.932 67 K CB 1.266 33.771 32.500 0.008 0.000 1.032 67 K HN 0.111 nan 8.250 nan 0.000 0.466 68 S N 3.113 118.883 115.700 0.118 0.000 2.422 68 S HA 0.355 4.825 4.470 -0.000 0.000 0.308 68 S C -0.013 174.692 174.600 0.175 0.000 1.097 68 S CA -0.695 57.589 58.200 0.140 0.000 1.099 68 S CB 0.330 63.581 63.200 0.085 0.000 0.976 68 S HN 0.392 nan 8.310 nan 0.000 0.471 69 I N 2.501 123.187 120.570 0.193 0.000 2.304 69 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 69 I C 0.692 176.845 176.117 0.059 0.000 1.018 69 I CA -0.389 60.993 61.300 0.136 0.000 1.260 69 I CB 1.018 39.092 38.000 0.124 0.000 1.390 69 I HN 0.450 nan 8.210 nan 0.000 0.475 70 E N 6.493 126.710 120.200 0.029 0.000 2.398 70 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 70 E C -0.951 175.535 176.600 -0.189 0.000 1.046 70 E CA -0.434 55.914 56.400 -0.086 0.000 0.908 70 E CB 1.492 31.175 29.700 -0.027 0.000 0.963 70 E HN 0.400 nan 8.360 nan 0.000 0.431 71 L N 4.604 125.630 121.223 -0.329 0.000 2.385 71 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 71 L C -1.766 174.858 176.870 -0.411 0.000 0.990 71 L CA -0.585 54.093 54.840 -0.269 0.000 0.821 71 L CB 1.677 43.608 42.059 -0.212 0.000 1.279 71 L HN 0.726 nan 8.230 nan 0.000 0.412 72 Y N 4.393 124.714 120.300 0.035 0.000 2.332 72 Y HA 0.550 5.100 4.550 -0.000 0.000 0.326 72 Y C -0.382 175.683 175.900 0.275 0.000 0.978 72 Y CA -0.924 57.281 58.100 0.175 0.000 1.205 72 Y CB 1.942 40.469 38.460 0.111 0.000 1.131 72 Y HN 0.258 nan 8.280 nan 0.000 0.462 73 V N 3.847 123.927 119.914 0.277 0.000 2.348 73 V HA 0.882 5.002 4.120 -0.000 0.000 0.270 73 V C 0.341 176.235 176.094 -0.334 0.000 1.037 73 V CA -0.098 62.224 62.300 0.038 0.000 0.872 73 V CB 0.650 32.472 31.823 -0.003 0.000 1.002 73 V HN 0.948 nan 8.190 nan 0.000 0.464 74 G N 3.396 111.788 108.800 -0.679 0.000 2.356 74 G HA2 0.370 4.330 3.960 -0.000 0.000 0.294 74 G HA3 0.370 4.330 3.960 -0.000 0.000 0.294 74 G C -2.049 172.393 174.900 -0.764 0.000 1.423 74 G CA -0.683 43.544 45.100 -1.455 0.000 0.806 74 G HN 0.470 nan 8.290 nan 0.000 0.527 75 D N 0.379 120.491 120.400 -0.480 0.000 2.280 75 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 75 D C 1.955 178.363 176.300 0.179 0.000 1.129 75 D CA -0.711 53.259 54.000 -0.050 0.000 0.848 75 D CB 1.130 41.930 40.800 -0.000 0.000 1.107 75 D HN 0.512 nan 8.370 nan 0.000 0.471 76 I N 0.659 121.377 120.570 0.248 0.000 3.083 76 I HA -0.096 4.073 4.170 -0.000 0.000 0.273 76 I C 1.413 177.663 176.117 0.222 0.000 1.297 76 I CA 0.215 61.680 61.300 0.275 0.000 1.452 76 I CB -0.312 37.793 38.000 0.175 0.000 1.078 76 I HN 0.184 nan 8.210 nan 0.000 0.484 77 C N 1.261 120.673 119.300 0.186 0.000 2.500 77 C HA 0.028 4.487 4.460 -0.000 0.000 0.273 77 C C 1.187 176.302 174.990 0.208 0.000 1.428 77 C CA 0.270 59.388 59.018 0.166 0.000 1.766 77 C CB -1.528 26.299 27.740 0.145 0.000 1.817 77 C HN 0.556 nan 8.230 nan 0.000 0.543 78 D N -0.080 120.457 120.400 0.228 0.000 2.456 78 D HA 0.068 4.708 4.640 -0.000 0.000 0.219 78 D C 0.640 177.108 176.300 0.280 0.000 1.126 78 D CA -0.607 53.533 54.000 0.234 0.000 0.890 78 D CB -0.152 40.765 40.800 0.195 0.000 1.025 78 D HN 0.391 nan 8.370 nan 0.000 0.511 79 F N 2.728 122.752 119.950 0.123 0.000 2.202 79 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 79 F C 2.218 178.078 175.800 0.101 0.000 1.082 79 F CA 1.728 59.789 58.000 0.102 0.000 1.313 79 F CB 0.302 39.336 39.000 0.057 0.000 1.024 79 F HN 0.418 nan 8.300 nan 0.000 0.495 80 E N 0.223 120.506 120.200 0.138 0.000 2.058 80 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 80 E C 2.074 178.653 176.600 -0.035 0.000 0.997 80 E CA 1.664 58.091 56.400 0.046 0.000 0.801 80 E CB -1.107 28.661 29.700 0.113 0.000 0.746 80 E HN 0.582 nan 8.360 nan 0.000 0.450 81 F N 0.625 120.538 119.950 -0.062 0.000 2.102 81 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 81 F C 2.103 177.821 175.800 -0.136 0.000 1.105 81 F CA 1.823 59.786 58.000 -0.062 0.000 1.239 81 F CB -0.725 38.272 39.000 -0.006 0.000 0.991 81 F HN 0.296 nan 8.300 nan 0.000 0.474 82 L N 1.055 122.030 121.223 -0.412 0.000 2.017 82 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 82 L C 2.494 179.018 176.870 -0.576 0.000 1.073 82 L CA 2.124 56.642 54.840 -0.536 0.000 0.745 82 L CB -1.469 40.445 42.059 -0.240 0.000 0.894 82 L HN 0.203 nan 8.230 nan 0.000 0.432 83 A N -0.922 121.470 122.820 -0.713 0.000 1.877 83 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 83 A C 2.196 179.418 177.584 -0.605 0.000 1.186 83 A CA 1.897 53.508 52.037 -0.711 0.000 0.620 83 A CB -0.916 17.669 19.000 -0.692 0.000 0.822 83 A HN 0.484 nan 8.150 nan 0.000 0.443 84 E N -0.110 119.811 120.200 -0.465 0.000 2.110 84 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 84 E C 2.473 178.833 176.600 -0.400 0.000 0.988 84 E CA 1.272 57.462 56.400 -0.350 0.000 0.804 84 E CB -0.653 28.924 29.700 -0.204 0.000 0.745 84 E HN 0.791 nan 8.360 nan 0.000 0.458 85 S N -0.183 115.147 115.700 -0.616 0.000 2.368 85 S HA -0.032 4.437 4.470 -0.000 0.000 0.224 85 S C 1.640 175.859 174.600 -0.635 0.000 1.029 85 S CA 1.109 58.761 58.200 -0.913 0.000 0.988 85 S CB -0.400 62.072 63.200 -1.213 0.000 0.838 85 S HN 0.464 nan 8.310 nan 0.000 0.462 86 F N 2.292 121.922 119.950 -0.533 0.000 2.113 86 F HA -0.064 4.462 4.527 -0.000 0.000 0.297 86 F C 2.154 177.798 175.800 -0.261 0.000 1.103 86 F CA 1.345 59.160 58.000 -0.307 0.000 1.248 86 F CB -0.066 38.804 39.000 -0.216 0.000 0.999 86 F HN 0.029 nan 8.300 nan 0.000 0.475 87 K N -0.787 119.526 120.400 -0.145 0.000 2.148 87 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 87 K C 2.376 178.905 176.600 -0.117 0.000 1.050 87 K CA 1.251 57.441 56.287 -0.161 0.000 0.942 87 K CB -0.314 31.986 32.500 -0.332 0.000 0.724 87 K HN 0.217 nan 8.250 nan 0.000 0.446 88 S N 0.295 115.919 115.700 -0.127 0.000 2.371 88 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 88 S C 1.697 176.328 174.600 0.053 0.000 1.029 88 S CA 0.759 58.953 58.200 -0.011 0.000 0.978 88 S CB -0.151 63.099 63.200 0.083 0.000 0.833 88 S HN 0.330 nan 8.310 nan 0.000 0.466 89 F N 1.623 121.464 119.950 -0.182 0.000 2.387 89 F HA 0.330 4.857 4.527 -0.000 0.000 0.294 89 F C 0.555 176.238 175.800 -0.194 0.000 1.093 89 F CA 0.905 58.823 58.000 -0.137 0.000 1.420 89 F CB -0.019 38.866 39.000 -0.192 0.000 1.086 89 F HN 0.236 nan 8.300 nan 0.000 0.531 90 E N 1.309 121.320 120.200 -0.315 0.000 2.291 90 E HA -0.185 4.165 4.350 -0.000 0.000 0.181 90 E C -2.360 173.972 176.600 -0.446 0.000 1.480 90 E CA 0.054 56.232 56.400 -0.369 0.000 0.674 90 E CB -1.711 27.848 29.700 -0.236 0.000 1.108 90 E HN 0.270 nan 8.360 nan 0.000 0.357 91 P HA 0.035 nan 4.420 nan 0.000 0.275 91 P C -0.047 177.193 177.300 -0.100 0.000 1.228 91 P CA -0.028 62.973 63.100 -0.166 0.000 0.786 91 P CB 0.866 32.519 31.700 -0.078 0.000 0.927 92 D N -0.142 120.262 120.400 0.007 0.000 2.355 92 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 92 D C 0.165 176.536 176.300 0.119 0.000 1.010 92 D CA 0.904 54.942 54.000 0.064 0.000 0.875 92 D CB 0.480 41.322 40.800 0.071 0.000 0.966 92 D HN 0.298 nan 8.370 nan 0.000 0.512 93 S N -0.286 115.479 115.700 0.108 0.000 2.546 93 S HA 0.514 4.983 4.470 -0.000 0.000 0.274 93 S C -0.701 173.928 174.600 0.049 0.000 1.121 93 S CA -0.688 57.565 58.200 0.088 0.000 0.887 93 S CB 3.130 66.369 63.200 0.065 0.000 1.094 93 S HN -0.199 nan 8.310 nan 0.000 0.474 94 V N 2.585 122.506 119.914 0.013 0.000 2.531 94 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 94 V C -0.777 175.279 176.094 -0.063 0.000 1.034 94 V CA -0.620 61.685 62.300 0.008 0.000 0.865 94 V CB 1.831 33.700 31.823 0.076 0.000 0.995 94 V HN 0.711 nan 8.190 nan 0.000 0.424 95 V N 4.331 124.205 119.914 -0.066 0.000 2.347 95 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 95 V C -0.354 175.675 176.094 -0.109 0.000 1.021 95 V CA -0.652 61.543 62.300 -0.174 0.000 0.847 95 V CB 1.218 32.932 31.823 -0.182 0.000 0.990 95 V HN 0.871 nan 8.190 nan 0.000 0.444 96 H N 4.849 123.748 119.070 -0.285 0.000 2.724 96 H HA 0.424 4.980 4.556 -0.000 0.000 0.278 96 H C -0.254 174.953 175.328 -0.202 0.000 1.159 96 H CA -1.284 54.675 56.048 -0.149 0.000 1.254 96 H CB 0.414 30.140 29.762 -0.061 0.000 1.412 96 H HN 0.554 nan 8.280 nan 0.000 0.488 97 F N 1.397 121.429 119.950 0.136 0.000 2.678 97 F HA 0.248 4.775 4.527 -0.000 0.000 0.305 97 F C 2.051 177.861 175.800 0.017 0.000 1.090 97 F CA 0.067 58.072 58.000 0.009 0.000 1.272 97 F CB 0.879 39.901 39.000 0.036 0.000 1.060 97 F HN 0.647 nan 8.300 nan 0.000 0.576 98 G N 1.638 110.639 108.800 0.335 0.000 3.197 98 G HA2 0.272 4.232 3.960 -0.000 0.000 0.257 98 G HA3 0.272 4.232 3.960 -0.000 0.000 0.257 98 G C -0.149 174.885 174.900 0.224 0.000 0.835 98 G CA 0.076 45.364 45.100 0.314 0.000 2.001 98 G HN 0.285 nan 8.290 nan 0.000 0.625 99 E N -0.223 120.043 120.200 0.110 0.000 2.416 99 E HA 0.204 4.554 4.350 -0.000 0.000 0.273 99 E C -0.840 175.854 176.600 0.157 0.000 0.935 99 E CA -1.025 55.439 56.400 0.108 0.000 0.784 99 E CB 1.396 31.112 29.700 0.027 0.000 1.301 99 E HN 0.035 nan 8.360 nan 0.000 0.454 100 Q N 2.238 122.154 119.800 0.193 0.000 2.286 100 Q HA 0.034 4.374 4.340 -0.000 0.000 0.265 100 Q C 0.207 176.279 176.000 0.118 0.000 1.080 100 Q CA 0.400 56.348 55.803 0.240 0.000 0.906 100 Q CB 0.505 29.427 28.738 0.307 0.000 1.227 100 Q HN 0.575 nan 8.270 nan 0.000 0.409 101 R N 1.430 121.913 120.500 -0.028 0.000 2.362 101 R HA 0.220 4.560 4.340 -0.000 0.000 0.227 101 R C 0.384 176.105 176.300 -0.965 0.000 0.905 101 R CA -0.120 55.674 56.100 -0.510 0.000 1.067 101 R CB 0.333 30.516 30.300 -0.195 0.000 1.078 101 R HN 0.296 nan 8.270 nan 0.000 0.516 102 S N -0.181 115.189 115.700 -0.548 0.000 2.489 102 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 102 S C 1.133 175.516 174.600 -0.362 0.000 1.230 102 S CA -0.164 57.691 58.200 -0.574 0.000 1.053 102 S CB 1.322 63.925 63.200 -0.996 0.000 0.955 102 S HN 0.422 nan 8.310 nan 0.000 0.488 103 A N 7.424 130.128 122.820 -0.194 0.000 1.873 103 A HA 0.151 4.470 4.320 -0.000 0.000 0.215 103 A C -0.658 176.932 177.584 0.009 0.000 1.186 103 A CA 1.044 53.157 52.037 0.127 0.000 0.616 103 A CB -1.726 17.555 19.000 0.469 0.000 0.823 103 A HN 0.695 nan 8.150 nan 0.000 0.442 104 P HA -0.181 nan 4.420 nan 0.000 0.215 104 P C 1.406 178.611 177.300 -0.159 0.000 1.153 104 P CA 1.208 64.318 63.100 0.017 0.000 0.853 104 P CB -0.181 31.578 31.700 0.098 0.000 0.788 105 Y N 0.986 121.089 120.300 -0.329 0.000 2.165 105 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 105 Y C 2.376 178.155 175.900 -0.202 0.000 1.155 105 Y CA 2.132 60.035 58.100 -0.327 0.000 1.164 105 Y CB -0.745 37.425 38.460 -0.485 0.000 0.978 105 Y HN 0.004 nan 8.280 nan 0.000 0.513 106 S N -1.030 114.674 115.700 0.007 0.000 2.507 106 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 106 S C 1.388 175.961 174.600 -0.045 0.000 0.988 106 S CA 1.026 59.260 58.200 0.057 0.000 0.944 106 S CB -0.268 63.042 63.200 0.184 0.000 0.762 106 S HN 0.394 nan 8.310 nan 0.000 0.526 107 M N 0.418 119.863 119.600 -0.258 0.000 2.356 107 M HA 0.446 4.926 4.480 -0.000 0.000 0.262 107 M C 1.301 177.456 176.300 -0.241 0.000 1.097 107 M CA -0.255 54.844 55.300 -0.335 0.000 0.991 107 M CB -0.799 31.265 32.600 -0.893 0.000 1.450 107 M HN 0.312 nan 8.290 nan 0.000 0.495 108 I N 1.299 121.709 120.570 -0.267 0.000 2.179 108 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 108 I C 0.369 176.381 176.117 -0.175 0.000 1.088 108 I CA 1.376 62.530 61.300 -0.244 0.000 1.357 108 I CB -0.047 37.722 38.000 -0.385 0.000 1.051 108 I HN 0.330 nan 8.210 nan 0.000 0.409 109 D N -2.989 117.303 120.400 -0.180 0.000 2.713 109 D HA 0.114 4.754 4.640 -0.000 0.000 0.306 109 D C 0.515 176.737 176.300 -0.131 0.000 1.299 109 D CA -0.779 53.145 54.000 -0.127 0.000 0.823 109 D CB 0.624 41.353 40.800 -0.119 0.000 1.353 109 D HN -0.221 nan 8.370 nan 0.000 0.447 110 R N -0.136 120.298 120.500 -0.111 0.000 2.083 110 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 110 R C 1.768 177.995 176.300 -0.123 0.000 1.137 110 R CA 2.141 58.160 56.100 -0.135 0.000 0.951 110 R CB -0.493 29.747 30.300 -0.100 0.000 0.851 110 R HN 0.448 nan 8.270 nan 0.000 0.434 111 S N 0.018 115.666 115.700 -0.087 0.000 2.370 111 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 111 S C 1.927 176.520 174.600 -0.012 0.000 1.033 111 S CA 1.274 59.446 58.200 -0.046 0.000 1.011 111 S CB -0.096 63.077 63.200 -0.045 0.000 0.852 111 S HN 0.423 nan 8.310 nan 0.000 0.457 112 R N 0.234 120.680 120.500 -0.089 0.000 2.153 112 R HA 0.154 4.494 4.340 -0.000 0.000 0.218 112 R C 2.559 178.878 176.300 0.032 0.000 1.072 112 R CA 0.938 56.995 56.100 -0.072 0.000 0.990 112 R CB -0.366 29.669 30.300 -0.442 0.000 0.889 112 R HN 0.478 nan 8.270 nan 0.000 0.452 113 A N 0.652 123.417 122.820 -0.091 0.000 1.897 113 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 113 A C 2.266 179.769 177.584 -0.135 0.000 1.181 113 A CA 1.018 52.946 52.037 -0.182 0.000 0.620 113 A CB -0.385 18.250 19.000 -0.608 0.000 0.821 113 A HN 0.081 nan 8.150 nan 0.000 0.443 114 V N -1.189 118.660 119.914 -0.107 0.000 2.358 114 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 114 V C 2.367 178.520 176.094 0.099 0.000 1.047 114 V CA 2.056 64.338 62.300 -0.031 0.000 1.035 114 V CB -0.981 30.820 31.823 -0.036 0.000 0.658 114 V HN 0.735 nan 8.190 nan 0.000 0.452 115 Y N 1.467 121.804 120.300 0.062 0.000 2.181 115 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 115 Y C 2.606 178.629 175.900 0.205 0.000 1.146 115 Y CA 2.339 60.534 58.100 0.158 0.000 1.164 115 Y CB -0.701 37.870 38.460 0.184 0.000 0.982 115 Y HN 0.224 nan 8.280 nan 0.000 0.515 116 T N 0.987 115.630 114.554 0.148 0.000 2.652 116 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 116 T C 1.746 176.453 174.700 0.012 0.000 1.039 116 T CA 1.977 64.129 62.100 0.086 0.000 1.153 116 T CB -0.259 68.750 68.868 0.235 0.000 0.863 116 T HN 0.494 nan 8.240 nan 0.000 0.428 117 Q N -0.356 119.476 119.800 0.053 0.000 2.083 117 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 117 Q C 2.242 178.269 176.000 0.044 0.000 0.969 117 Q CA 1.484 57.332 55.803 0.075 0.000 0.838 117 Q CB -0.280 28.524 28.738 0.110 0.000 0.900 117 Q HN 0.684 nan 8.270 nan 0.000 0.436 118 H N 1.301 120.346 119.070 -0.042 0.000 2.293 118 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 118 H C 1.926 177.213 175.328 -0.069 0.000 1.082 118 H CA 2.116 58.141 56.048 -0.038 0.000 1.308 118 H CB -0.170 29.576 29.762 -0.028 0.000 1.375 118 H HN 0.205 nan 8.280 nan 0.000 0.495 119 N N -0.329 118.234 118.700 -0.227 0.000 2.061 119 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 119 N C 1.536 176.962 175.510 -0.140 0.000 1.030 119 N CA 1.976 54.863 53.050 -0.272 0.000 0.856 119 N CB -0.149 37.986 38.487 -0.587 0.000 1.023 119 N HN 0.353 nan 8.380 nan 0.000 0.424 120 N N -0.353 118.295 118.700 -0.087 0.000 2.109 120 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 120 N C 1.771 177.302 175.510 0.033 0.000 1.034 120 N CA 1.211 54.269 53.050 0.012 0.000 0.846 120 N CB -0.719 37.787 38.487 0.030 0.000 1.010 120 N HN 0.088 nan 8.380 nan 0.000 0.425 121 V N 1.647 121.566 119.914 0.009 0.000 2.307 121 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 121 V C 2.167 178.263 176.094 0.003 0.000 1.045 121 V CA 1.096 63.417 62.300 0.036 0.000 1.024 121 V CB -0.384 31.475 31.823 0.059 0.000 0.651 121 V HN 0.208 nan 8.190 nan 0.000 0.449 122 I N 1.195 121.694 120.570 -0.117 0.000 2.315 122 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 122 I C 2.640 178.747 176.117 -0.016 0.000 1.117 122 I CA 1.819 63.043 61.300 -0.126 0.000 1.404 122 I CB -1.984 35.783 38.000 -0.389 0.000 1.071 122 I HN 0.366 nan 8.210 nan 0.000 0.419 123 G N 0.404 109.202 108.800 -0.004 0.000 2.418 123 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 123 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 123 G C 1.683 176.663 174.900 0.134 0.000 1.158 123 G CA 1.415 46.572 45.100 0.094 0.000 0.771 123 G HN 0.326 nan 8.290 nan 0.000 0.545 124 T N 1.252 115.917 114.554 0.185 0.000 2.821 124 T HA 0.009 4.359 4.350 -0.000 0.000 0.267 124 T C 2.420 177.222 174.700 0.170 0.000 1.046 124 T CA 0.705 62.927 62.100 0.203 0.000 1.139 124 T CB -0.170 68.837 68.868 0.232 0.000 0.871 124 T HN 0.136 nan 8.240 nan 0.000 0.454 125 L N 1.099 122.426 121.223 0.173 0.000 2.046 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 125 L C 2.557 179.651 176.870 0.373 0.000 1.077 125 L CA 1.029 56.024 54.840 0.259 0.000 0.747 125 L CB -0.574 41.622 42.059 0.229 0.000 0.896 125 L HN 0.205 nan 8.230 nan 0.000 0.432 126 N N -0.375 118.491 118.700 0.278 0.000 2.166 126 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 126 N C 1.838 177.587 175.510 0.398 0.000 1.019 126 N CA 1.104 54.380 53.050 0.377 0.000 0.856 126 N CB -0.440 38.279 38.487 0.386 0.000 0.993 126 N HN 0.085 nan 8.380 nan 0.000 0.426 127 V N 1.409 121.454 119.914 0.218 0.000 2.343 127 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 127 V C 2.316 178.507 176.094 0.162 0.000 1.051 127 V CA 1.184 63.562 62.300 0.131 0.000 1.036 127 V CB -0.495 31.313 31.823 -0.025 0.000 0.654 127 V HN 0.240 nan 8.190 nan 0.000 0.451 128 L N -1.562 119.777 121.223 0.194 0.000 2.046 128 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 128 L C 2.377 179.350 176.870 0.171 0.000 1.077 128 L CA 1.706 56.652 54.840 0.176 0.000 0.747 128 L CB -0.583 41.559 42.059 0.138 0.000 0.896 128 L HN 0.236 nan 8.230 nan 0.000 0.432 129 F N -0.195 119.862 119.950 0.177 0.000 2.234 129 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 129 F C 2.541 178.288 175.800 -0.090 0.000 1.087 129 F CA 1.070 59.070 58.000 -0.001 0.000 1.340 129 F CB -0.484 38.453 39.000 -0.106 0.000 1.031 129 F HN 0.002 nan 8.300 nan 0.000 0.500 130 A N 0.300 123.262 122.820 0.236 0.000 1.898 130 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 130 A C 2.225 179.470 177.584 -0.565 0.000 1.181 130 A CA 1.488 53.488 52.037 -0.061 0.000 0.620 130 A CB -0.986 17.965 19.000 -0.082 0.000 0.819 130 A HN 0.366 nan 8.150 nan 0.000 0.442 131 I N -0.508 119.848 120.570 -0.356 0.000 2.179 131 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 131 I C 2.590 178.579 176.117 -0.213 0.000 1.088 131 I CA 1.873 63.032 61.300 -0.236 0.000 1.357 131 I CB -0.256 37.772 38.000 0.046 0.000 1.051 131 I HN 0.387 nan 8.210 nan 0.000 0.409 132 K N 0.682 120.936 120.400 -0.243 0.000 2.063 132 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 132 K C 2.247 178.591 176.600 -0.427 0.000 1.048 132 K CA 2.015 58.083 56.287 -0.366 0.000 0.928 132 K CB -0.031 32.028 32.500 -0.735 0.000 0.713 132 K HN 0.143 nan 8.250 nan 0.000 0.442 133 E N -0.641 119.223 120.200 -0.561 0.000 2.122 133 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 133 E C 1.393 177.571 176.600 -0.704 0.000 0.977 133 E CA 0.971 56.932 56.400 -0.732 0.000 0.820 133 E CB -0.170 28.895 29.700 -1.058 0.000 0.770 133 E HN 0.502 nan 8.360 nan 0.000 0.462 134 F N -0.948 118.878 119.950 -0.207 0.000 2.717 134 F HA 0.540 5.067 4.527 -0.000 0.000 0.297 134 F C 1.421 177.287 175.800 0.111 0.000 1.113 134 F CA 0.242 58.188 58.000 -0.090 0.000 1.319 134 F CB 1.392 40.307 39.000 -0.143 0.000 1.097 134 F HN 0.241 nan 8.300 nan 0.000 0.595 135 G N 0.821 109.733 108.800 0.187 0.000 4.132 135 G HA2 0.156 4.115 3.960 -0.000 0.000 0.269 135 G HA3 0.156 4.115 3.960 -0.000 0.000 0.269 135 G C 0.548 175.553 174.900 0.174 0.000 2.594 135 G CA -0.380 44.904 45.100 0.307 0.000 0.600 135 G HN 0.290 nan 8.290 nan 0.000 0.341 136 E N -0.635 119.599 120.200 0.057 0.000 2.273 136 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 136 E C 1.134 177.777 176.600 0.071 0.000 1.002 136 E CA 1.464 57.879 56.400 0.026 0.000 0.828 136 E CB 0.101 29.784 29.700 -0.027 0.000 0.747 136 E HN 0.262 nan 8.360 nan 0.000 0.491 137 E N 0.078 120.333 120.200 0.092 0.000 2.489 137 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 137 E C 0.512 177.189 176.600 0.129 0.000 1.057 137 E CA 0.323 56.777 56.400 0.090 0.000 0.866 137 E CB -0.222 29.519 29.700 0.068 0.000 0.916 137 E HN 0.447 nan 8.360 nan 0.000 0.500 138 C N 2.750 122.158 119.300 0.179 0.000 2.633 138 C HA 0.066 4.526 4.460 -0.000 0.000 0.415 138 C C 0.679 175.810 174.990 0.235 0.000 1.393 138 C CA -0.330 58.821 59.018 0.220 0.000 1.700 138 C CB -1.552 26.388 27.740 0.333 0.000 2.541 138 C HN 0.600 nan 8.230 nan 0.000 0.603 139 H N 5.500 124.629 119.070 0.098 0.000 2.742 139 H HA 0.393 4.949 4.556 -0.000 0.000 0.302 139 H C -0.420 174.950 175.328 0.071 0.000 1.069 139 H CA -0.779 55.313 56.048 0.073 0.000 1.446 139 H CB 0.775 30.569 29.762 0.054 0.000 1.462 139 H HN 0.716 nan 8.280 nan 0.000 0.499 140 L N 6.914 128.154 121.223 0.029 0.000 2.260 140 L HA 0.205 4.545 4.340 -0.000 0.000 0.289 140 L C -1.217 175.460 176.870 -0.321 0.000 1.057 140 L CA -0.360 54.426 54.840 -0.090 0.000 0.811 140 L CB 0.907 42.998 42.059 0.054 0.000 1.184 140 L HN 0.408 nan 8.230 nan 0.000 0.429 141 V N 5.474 125.167 119.914 -0.368 0.000 2.294 141 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 141 V C 0.040 175.990 176.094 -0.240 0.000 1.027 141 V CA -0.698 61.380 62.300 -0.370 0.000 0.823 141 V CB 0.826 32.422 31.823 -0.379 0.000 1.030 141 V HN 0.743 nan 8.190 nan 0.000 0.457 142 K N 5.248 125.546 120.400 -0.170 0.000 2.156 142 K HA 0.460 4.780 4.320 -0.000 0.000 0.271 142 K C -0.830 175.666 176.600 -0.174 0.000 0.995 142 K CA -0.467 55.750 56.287 -0.117 0.000 0.890 142 K CB 1.059 33.557 32.500 -0.002 0.000 1.073 142 K HN 0.380 nan 8.250 nan 0.000 0.454 143 L N 4.819 125.911 121.223 -0.218 0.000 2.283 143 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 143 L C 0.870 177.688 176.870 -0.086 0.000 1.073 143 L CA 0.336 55.080 54.840 -0.161 0.000 0.822 143 L CB 0.211 42.175 42.059 -0.159 0.000 1.186 143 L HN 0.994 nan 8.230 nan 0.000 0.436 144 G N 3.176 111.940 108.800 -0.059 0.000 3.182 144 G HA2 0.713 4.673 3.960 -0.000 0.000 0.167 144 G HA3 0.713 4.673 3.960 -0.000 0.000 0.167 144 G C -0.841 174.049 174.900 -0.018 0.000 1.537 144 G CA 0.318 45.382 45.100 -0.060 0.000 1.046 144 G HN 0.741 nan 8.290 nan 0.000 0.580 145 A N -2.297 120.501 122.820 -0.037 0.000 2.573 145 A HA 0.499 4.819 4.320 -0.000 0.000 0.299 145 A C 0.466 178.053 177.584 0.005 0.000 1.060 145 A CA -0.416 51.645 52.037 0.039 0.000 0.736 145 A CB 1.002 20.052 19.000 0.082 0.000 1.280 145 A HN 0.315 nan 8.150 nan 0.000 0.401 146 M N 1.485 121.143 119.600 0.098 0.000 2.279 146 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 146 M C 2.033 178.401 176.300 0.112 0.000 1.062 146 M CA 2.016 57.414 55.300 0.164 0.000 1.099 146 M CB -1.164 31.530 32.600 0.157 0.000 1.394 146 M HN 1.073 nan 8.290 nan 0.000 0.426 147 G N -0.263 108.592 108.800 0.092 0.000 2.498 147 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.219 147 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.219 147 G C 1.456 176.299 174.900 -0.094 0.000 1.119 147 G CA 0.374 45.451 45.100 -0.039 0.000 0.766 147 G HN 0.517 nan 8.290 nan 0.000 0.552 148 E N -0.465 119.640 120.200 -0.157 0.000 2.153 148 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 148 E C 1.759 178.229 176.600 -0.218 0.000 0.988 148 E CA 0.903 57.138 56.400 -0.276 0.000 0.811 148 E CB -0.195 29.218 29.700 -0.480 0.000 0.746 148 E HN 0.758 nan 8.360 nan 0.000 0.466 149 Y N 0.122 120.416 120.300 -0.011 0.000 2.475 149 Y HA 0.067 4.617 4.550 -0.000 0.000 0.289 149 Y C 1.637 177.568 175.900 0.052 0.000 1.121 149 Y CA 0.099 58.212 58.100 0.022 0.000 1.257 149 Y CB 0.050 38.453 38.460 -0.094 0.000 1.026 149 Y HN 0.073 nan 8.280 nan 0.000 0.555 150 G N 0.718 109.599 108.800 0.134 0.000 2.562 150 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.250 150 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.250 150 G C 0.012 174.978 174.900 0.109 0.000 1.269 150 G CA 0.121 45.255 45.100 0.055 0.000 0.919 150 G HN 0.499 nan 8.290 nan 0.000 0.574 151 T N -0.487 114.092 114.554 0.042 0.000 3.401 151 T HA 0.649 4.999 4.350 -0.000 0.000 0.341 151 T C -1.644 173.138 174.700 0.136 0.000 1.674 151 T CA -0.079 62.057 62.100 0.060 0.000 1.600 151 T CB 1.608 70.262 68.868 -0.356 0.000 0.974 151 T HN 0.757 nan 8.240 nan 0.000 0.672 152 P HA 0.290 nan 4.420 nan 0.000 0.274 152 P C 0.175 177.609 177.300 0.224 0.000 1.256 152 P CA -0.405 62.805 63.100 0.183 0.000 0.795 152 P CB 0.911 32.739 31.700 0.214 0.000 1.038 153 N N -0.647 118.136 118.700 0.139 0.000 2.370 153 N HA 0.078 4.818 4.740 -0.000 0.000 0.198 153 N C 0.317 175.786 175.510 -0.067 0.000 1.156 153 N CA -0.171 52.918 53.050 0.064 0.000 0.839 153 N CB -0.696 37.788 38.487 -0.006 0.000 0.989 153 N HN 0.400 nan 8.380 nan 0.000 0.468 154 I N -4.293 116.333 120.570 0.093 0.000 3.108 154 I HA 0.534 4.704 4.170 -0.000 0.000 0.312 154 I C -0.724 175.559 176.117 0.278 0.000 1.095 154 I CA -1.244 60.107 61.300 0.084 0.000 1.000 154 I CB 1.204 39.244 38.000 0.067 0.000 1.229 154 I HN -0.314 nan 8.210 nan 0.000 0.454 155 D N 2.730 123.285 120.400 0.258 0.000 2.472 155 D HA 0.308 4.947 4.640 -0.000 0.000 0.237 155 D C -0.227 176.123 176.300 0.083 0.000 1.141 155 D CA 0.605 54.715 54.000 0.184 0.000 0.875 155 D CB 0.993 41.869 40.800 0.127 0.000 1.192 155 D HN 0.377 nan 8.370 nan 0.000 0.450 156 I N 2.929 123.389 120.570 -0.183 0.000 2.342 156 I HA 0.057 4.226 4.170 -0.000 0.000 0.291 156 I C 0.954 176.737 176.117 -0.557 0.000 1.010 156 I CA -0.526 60.408 61.300 -0.610 0.000 1.308 156 I CB 0.782 38.297 38.000 -0.809 0.000 1.400 156 I HN 0.082 nan 8.210 nan 0.000 0.488 157 E N 5.399 125.213 120.200 -0.643 0.000 2.302 157 E HA 0.260 4.610 4.350 -0.000 0.000 0.255 157 E C -0.459 175.938 176.600 -0.338 0.000 1.099 157 E CA -0.568 55.673 56.400 -0.266 0.000 0.929 157 E CB 0.747 30.484 29.700 0.061 0.000 1.203 157 E HN 0.437 nan 8.360 nan 0.000 0.459 158 E N 0.519 120.680 120.200 -0.065 0.000 1.892 158 E HA 0.268 4.618 4.350 -0.000 0.000 0.271 158 E C 0.553 177.212 176.600 0.099 0.000 1.146 158 E CA 0.094 56.519 56.400 0.042 0.000 1.096 158 E CB -0.285 29.482 29.700 0.112 0.000 1.155 158 E HN 0.806 nan 8.360 nan 0.000 0.458 159 G N 2.094 110.941 108.800 0.079 0.000 2.396 159 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 159 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 159 G C -0.187 174.518 174.900 -0.325 0.000 1.069 159 G CA 0.149 45.177 45.100 -0.120 0.000 0.633 159 G HN 0.453 nan 8.290 nan 0.000 0.517 160 Y N -0.450 119.995 120.300 0.242 0.000 2.545 160 Y HA 0.800 5.350 4.550 -0.000 0.000 0.348 160 Y C 0.057 176.095 175.900 0.230 0.000 1.002 160 Y CA -0.962 57.276 58.100 0.230 0.000 1.039 160 Y CB 1.991 40.547 38.460 0.160 0.000 1.271 160 Y HN 0.319 nan 8.280 nan 0.000 0.467 161 I N 0.919 121.696 120.570 0.346 0.000 2.607 161 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 161 I C -1.172 175.027 176.117 0.137 0.000 1.129 161 I CA -0.360 61.069 61.300 0.215 0.000 1.042 161 I CB 1.786 39.855 38.000 0.116 0.000 1.242 161 I HN 0.625 nan 8.210 nan 0.000 0.421 162 T N 8.016 122.633 114.554 0.105 0.000 2.743 162 T HA 0.533 4.883 4.350 -0.000 0.000 0.293 162 T C -0.152 174.578 174.700 0.050 0.000 0.945 162 T CA -0.008 62.135 62.100 0.072 0.000 1.030 162 T CB 0.244 69.148 68.868 0.060 0.000 0.912 162 T HN 0.285 nan 8.240 nan 0.000 0.483 163 I N 2.473 123.068 120.570 0.042 0.000 2.530 163 I HA 0.341 4.511 4.170 -0.000 0.000 0.297 163 I C 0.206 176.355 176.117 0.053 0.000 1.011 163 I CA -0.781 60.539 61.300 0.034 0.000 1.107 163 I CB 2.236 40.240 38.000 0.007 0.000 1.285 163 I HN 0.435 nan 8.210 nan 0.000 0.436 164 T N 3.542 118.133 114.554 0.061 0.000 2.788 164 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 164 T C -0.970 173.803 174.700 0.123 0.000 1.009 164 T CA -0.322 61.820 62.100 0.070 0.000 0.949 164 T CB 0.104 68.998 68.868 0.044 0.000 0.946 164 T HN 0.406 nan 8.240 nan 0.000 0.453 165 H N 3.555 122.626 119.070 0.001 0.000 2.609 165 H HA 0.380 4.936 4.556 -0.000 0.000 0.344 165 H C 0.199 175.526 175.328 -0.000 0.000 1.040 165 H CA -0.593 55.455 56.048 -0.001 0.000 1.216 165 H CB 0.491 30.252 29.762 -0.002 0.000 1.529 165 H HN 0.451 nan 8.280 nan 0.000 0.519 166 N N 3.770 122.244 118.700 -0.376 0.000 2.714 166 N HA -0.192 4.548 4.740 -0.000 0.000 0.252 166 N C 1.010 176.443 175.510 -0.128 0.000 1.014 166 N CA 1.708 54.581 53.050 -0.296 0.000 0.735 166 N CB -1.317 36.923 38.487 -0.411 0.000 0.924 166 N HN 1.142 nan 8.380 nan 0.000 0.540 167 G N -1.593 107.165 108.800 -0.069 0.000 2.179 167 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 167 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 167 G C 0.133 175.026 174.900 -0.012 0.000 0.977 167 G CA 0.662 45.743 45.100 -0.033 0.000 0.641 167 G HN 0.615 nan 8.290 nan 0.000 0.533 168 R N -0.259 120.240 120.500 -0.001 0.000 2.803 168 R HA 0.698 5.038 4.340 -0.000 0.000 0.276 168 R C -0.785 175.540 176.300 0.040 0.000 0.978 168 R CA -0.455 55.657 56.100 0.019 0.000 0.939 168 R CB 1.744 32.058 30.300 0.023 0.000 1.179 168 R HN 0.128 nan 8.270 nan 0.000 0.472 169 T N 0.440 115.016 114.554 0.035 0.000 2.887 169 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 169 T C -1.210 173.513 174.700 0.039 0.000 1.021 169 T CA -0.619 61.505 62.100 0.040 0.000 1.000 169 T CB 1.739 70.625 68.868 0.030 0.000 1.034 169 T HN 0.494 nan 8.240 nan 0.000 0.467 170 D N 0.048 120.474 120.400 0.043 0.000 2.648 170 D HA 0.336 4.976 4.640 -0.000 0.000 0.244 170 D C -1.340 174.990 176.300 0.049 0.000 1.244 170 D CA -0.272 53.753 54.000 0.041 0.000 0.772 170 D CB 1.906 42.732 40.800 0.044 0.000 1.379 170 D HN 0.369 nan 8.370 nan 0.000 0.428 171 T N 2.098 116.682 114.554 0.051 0.000 2.756 171 T HA 0.634 4.984 4.350 -0.000 0.000 0.290 171 T C -0.152 174.619 174.700 0.119 0.000 0.985 171 T CA -0.408 61.737 62.100 0.076 0.000 0.955 171 T CB 0.302 69.193 68.868 0.038 0.000 0.930 171 T HN 0.167 nan 8.240 nan 0.000 0.451 172 L N 3.990 125.312 121.223 0.165 0.000 2.279 172 L HA 0.584 4.923 4.340 -0.000 0.000 0.262 172 L C -2.440 174.617 176.870 0.311 0.000 1.019 172 L CA -3.106 51.854 54.840 0.200 0.000 0.823 172 L CB 1.681 43.803 42.059 0.104 0.000 1.358 172 L HN 0.290 nan 8.230 nan 0.000 0.432 173 P HA -0.013 nan 4.420 nan 0.000 0.268 173 P C -1.186 176.230 177.300 0.193 0.000 1.204 173 P CA -0.012 63.227 63.100 0.231 0.000 0.768 173 P CB 0.179 32.011 31.700 0.219 0.000 0.842 174 Y N 5.672 126.023 120.300 0.086 0.000 2.620 174 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 174 Y C -1.827 174.157 175.900 0.141 0.000 1.186 174 Y CA -1.618 56.560 58.100 0.129 0.000 1.467 174 Y CB -0.331 38.241 38.460 0.186 0.000 1.262 174 Y HN 0.414 nan 8.280 nan 0.000 0.550 175 P HA -0.035 nan 4.420 nan 0.000 0.262 175 P C -1.154 176.305 177.300 0.266 0.000 1.182 175 P CA 0.390 63.534 63.100 0.073 0.000 0.761 175 P CB 0.437 32.086 31.700 -0.084 0.000 0.795 176 K N 3.425 123.938 120.400 0.188 0.000 2.159 176 K HA 0.347 4.667 4.320 -0.000 0.000 0.266 176 K C 0.011 176.673 176.600 0.103 0.000 0.975 176 K CA -0.351 56.020 56.287 0.140 0.000 0.865 176 K CB 1.576 34.105 32.500 0.048 0.000 1.087 176 K HN 0.442 nan 8.250 nan 0.000 0.446 177 Q N 1.122 120.969 119.800 0.079 0.000 3.429 177 Q HA 0.345 4.685 4.340 -0.000 0.000 0.237 177 Q C -0.929 175.068 176.000 -0.005 0.000 0.932 177 Q CA -0.477 55.354 55.803 0.046 0.000 0.731 177 Q CB 1.686 30.463 28.738 0.065 0.000 1.383 177 Q HN 0.684 nan 8.270 nan 0.000 0.446 178 A N 0.585 123.387 122.820 -0.030 0.000 2.371 178 A HA 0.421 4.741 4.320 -0.000 0.000 0.257 178 A C 0.591 178.140 177.584 -0.059 0.000 1.089 178 A CA -0.217 51.780 52.037 -0.067 0.000 0.794 178 A CB 0.635 19.595 19.000 -0.067 0.000 1.029 178 A HN 0.502 nan 8.150 nan 0.000 0.488 179 S N 0.263 115.918 115.700 -0.074 0.000 2.601 179 S HA 0.383 4.853 4.470 -0.000 0.000 0.244 179 S C 0.006 174.719 174.600 0.189 0.000 1.001 179 S CA 0.279 58.493 58.200 0.023 0.000 0.984 179 S CB -0.489 62.706 63.200 -0.009 0.000 0.842 179 S HN 1.283 nan 8.310 nan 0.000 0.474 180 S N -0.791 114.952 115.700 0.073 0.000 2.587 180 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 180 S C 0.001 174.495 174.600 -0.176 0.000 1.154 180 S CA -0.805 57.355 58.200 -0.066 0.000 0.824 180 S CB -0.112 63.248 63.200 0.267 0.000 1.118 180 S HN 0.035 nan 8.310 nan 0.000 0.462 181 F N 0.350 120.262 119.950 -0.064 0.000 2.269 181 F HA 0.003 4.530 4.527 -0.000 0.000 0.301 181 F C 2.215 177.989 175.800 -0.044 0.000 1.082 181 F CA 1.517 59.488 58.000 -0.047 0.000 1.360 181 F CB -0.296 38.672 39.000 -0.053 0.000 1.041 181 F HN 0.810 nan 8.300 nan 0.000 0.512 182 Y N 0.483 120.820 120.300 0.063 0.000 2.133 182 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 182 Y C 2.350 178.186 175.900 -0.107 0.000 1.134 182 Y CA 1.802 59.881 58.100 -0.035 0.000 1.133 182 Y CB -1.165 37.227 38.460 -0.115 0.000 0.987 182 Y HN 0.037 nan 8.280 nan 0.000 0.502 183 H N -0.012 118.673 119.070 -0.642 0.000 2.421 183 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 183 H C 2.218 177.245 175.328 -0.502 0.000 1.087 183 H CA 2.021 57.661 56.048 -0.679 0.000 1.330 183 H CB -0.294 29.312 29.762 -0.259 0.000 1.388 183 H HN 0.349 nan 8.280 nan 0.000 0.526 184 L N 0.037 121.104 121.223 -0.259 0.000 2.046 184 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 184 L C 2.615 179.022 176.870 -0.772 0.000 1.077 184 L CA 1.444 56.053 54.840 -0.385 0.000 0.747 184 L CB -0.460 41.499 42.059 -0.166 0.000 0.896 184 L HN 0.405 nan 8.230 nan 0.000 0.432 185 S N -0.765 114.645 115.700 -0.485 0.000 2.399 185 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 185 S C 2.018 176.434 174.600 -0.308 0.000 1.022 185 S CA 0.774 58.773 58.200 -0.336 0.000 0.983 185 S CB -0.221 62.922 63.200 -0.094 0.000 0.803 185 S HN 0.266 nan 8.310 nan 0.000 0.480 186 K N 1.105 121.268 120.400 -0.395 0.000 2.097 186 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 186 K C 2.245 178.701 176.600 -0.239 0.000 1.050 186 K CA 1.004 57.118 56.287 -0.289 0.000 0.938 186 K CB -1.051 31.234 32.500 -0.358 0.000 0.718 186 K HN 0.390 nan 8.250 nan 0.000 0.442 187 V N 1.573 121.304 119.914 -0.305 0.000 2.343 187 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 187 V C 2.250 178.298 176.094 -0.075 0.000 1.051 187 V CA 1.748 63.902 62.300 -0.243 0.000 1.036 187 V CB -0.645 31.065 31.823 -0.187 0.000 0.654 187 V HN 0.294 nan 8.190 nan 0.000 0.451 188 H N -0.076 118.988 119.070 -0.009 0.000 2.353 188 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 188 H C 2.223 177.562 175.328 0.017 0.000 1.090 188 H CA 1.604 57.682 56.048 0.050 0.000 1.327 188 H CB -0.666 29.114 29.762 0.030 0.000 1.383 188 H HN 0.416 nan 8.280 nan 0.000 0.508 189 D N 0.446 120.900 120.400 0.090 0.000 2.106 189 D HA -0.116 4.524 4.640 -0.000 0.000 0.191 189 D C 2.317 178.629 176.300 0.020 0.000 0.997 189 D CA 1.478 55.509 54.000 0.052 0.000 0.834 189 D CB -0.279 40.532 40.800 0.018 0.000 0.956 189 D HN 0.200 nan 8.370 nan 0.000 0.448 190 S N -0.440 115.243 115.700 -0.029 0.000 2.370 190 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 190 S C 1.766 176.266 174.600 -0.166 0.000 1.033 190 S CA 1.069 59.250 58.200 -0.032 0.000 1.011 190 S CB -0.414 62.742 63.200 -0.072 0.000 0.852 190 S HN 0.459 nan 8.310 nan 0.000 0.457 191 H N 1.202 120.231 119.070 -0.067 0.000 2.357 191 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 191 H C 2.203 177.451 175.328 -0.133 0.000 1.082 191 H CA 1.218 57.204 56.048 -0.103 0.000 1.342 191 H CB -0.001 29.738 29.762 -0.038 0.000 1.389 191 H HN 0.227 nan 8.280 nan 0.000 0.511 192 N N 0.622 119.348 118.700 0.043 0.000 2.084 192 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 192 N C 1.925 177.389 175.510 -0.077 0.000 1.030 192 N CA 1.119 54.173 53.050 0.006 0.000 0.849 192 N CB -0.234 38.272 38.487 0.032 0.000 1.012 192 N HN 0.354 nan 8.380 nan 0.000 0.423 193 I N 1.038 121.522 120.570 -0.144 0.000 2.179 193 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 193 I C 2.314 178.147 176.117 -0.473 0.000 1.088 193 I CA 1.038 62.207 61.300 -0.219 0.000 1.357 193 I CB -0.372 37.590 38.000 -0.062 0.000 1.051 193 I HN 0.055 nan 8.210 nan 0.000 0.409 194 A N 0.896 123.196 122.820 -0.867 0.000 1.917 194 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 194 A C 2.251 179.622 177.584 -0.356 0.000 1.182 194 A CA 1.807 53.279 52.037 -0.942 0.000 0.633 194 A CB -1.041 17.457 19.000 -0.837 0.000 0.819 194 A HN 0.494 nan 8.150 nan 0.000 0.448 195 F N 2.126 121.854 119.950 -0.371 0.000 2.102 195 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 195 F C 2.658 178.198 175.800 -0.433 0.000 1.105 195 F CA 2.504 60.307 58.000 -0.327 0.000 1.239 195 F CB -0.960 37.856 39.000 -0.308 0.000 0.991 195 F HN 0.326 nan 8.300 nan 0.000 0.474 196 T N -2.268 111.795 114.554 -0.819 0.000 2.915 196 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 196 T C 2.165 176.505 174.700 -0.600 0.000 1.071 196 T CA 1.408 62.838 62.100 -1.117 0.000 1.132 196 T CB -1.755 66.562 68.868 -0.918 0.000 0.878 196 T HN 0.422 nan 8.240 nan 0.000 0.479 197 C N 1.167 120.255 119.300 -0.353 0.000 2.446 197 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 197 C C 3.217 178.108 174.990 -0.165 0.000 1.275 197 C CA 0.802 59.732 59.018 -0.146 0.000 1.727 197 C CB -0.799 26.931 27.740 -0.017 0.000 2.010 197 C HN 0.599 nan 8.230 nan 0.000 0.486 198 K N 0.433 120.687 120.400 -0.243 0.000 2.062 198 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 198 K C 2.171 178.619 176.600 -0.255 0.000 1.051 198 K CA 1.120 57.293 56.287 -0.189 0.000 0.941 198 K CB -0.895 31.523 32.500 -0.136 0.000 0.719 198 K HN 0.674 nan 8.250 nan 0.000 0.440 199 A N -0.728 121.769 122.820 -0.538 0.000 1.930 199 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 199 A C 1.609 179.114 177.584 -0.133 0.000 1.176 199 A CA 1.120 52.858 52.037 -0.498 0.000 0.632 199 A CB -0.344 17.996 19.000 -1.100 0.000 0.819 199 A HN 0.621 nan 8.150 nan 0.000 0.445 200 W N -1.932 119.178 121.300 -0.317 0.000 2.998 200 W HA 0.413 5.073 4.660 -0.000 0.000 0.336 200 W C 1.357 177.784 176.519 -0.154 0.000 1.112 200 W CA 0.013 57.221 57.345 -0.228 0.000 1.682 200 W CB -0.730 28.569 29.460 -0.267 0.000 1.065 200 W HN 0.601 nan 8.180 nan 0.000 0.570 201 G N 1.195 110.030 108.800 0.059 0.000 2.136 201 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 201 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 201 G C 0.183 175.116 174.900 0.054 0.000 0.989 201 G CA -0.361 44.762 45.100 0.037 0.000 0.682 201 G HN -0.002 nan 8.290 nan 0.000 0.522 202 I N 1.106 121.718 120.570 0.069 0.000 2.813 202 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 202 I C 1.300 177.472 176.117 0.092 0.000 1.196 202 I CA 0.283 61.637 61.300 0.091 0.000 1.421 202 I CB 0.457 38.508 38.000 0.085 0.000 1.365 202 I HN 0.507 nan 8.210 nan 0.000 0.591 203 R N 4.947 125.521 120.500 0.124 0.000 2.387 203 R HA 0.846 5.186 4.340 -0.000 0.000 0.314 203 R C -1.167 175.291 176.300 0.264 0.000 0.958 203 R CA -0.761 55.420 56.100 0.134 0.000 0.846 203 R CB 1.638 31.971 30.300 0.055 0.000 1.147 203 R HN 0.628 nan 8.270 nan 0.000 0.447 204 A N 1.988 124.965 122.820 0.261 0.000 2.587 204 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 204 A C -1.141 176.518 177.584 0.124 0.000 1.087 204 A CA -0.793 51.405 52.037 0.268 0.000 0.692 204 A CB 2.482 21.649 19.000 0.277 0.000 1.291 204 A HN 0.656 nan 8.150 nan 0.000 0.407 205 T N 1.519 116.064 114.554 -0.015 0.000 2.890 205 T HA 0.434 4.783 4.350 -0.000 0.000 0.295 205 T C -1.522 172.970 174.700 -0.347 0.000 0.993 205 T CA -0.194 61.728 62.100 -0.296 0.000 0.979 205 T CB 1.168 69.875 68.868 -0.269 0.000 0.967 205 T HN 0.581 nan 8.240 nan 0.000 0.441 206 D N 3.142 123.241 120.400 -0.501 0.000 2.313 206 D HA 0.293 4.933 4.640 -0.000 0.000 0.239 206 D C -0.378 175.760 176.300 -0.271 0.000 1.142 206 D CA -0.426 53.377 54.000 -0.327 0.000 0.847 206 D CB 0.629 41.196 40.800 -0.388 0.000 1.082 206 D HN 0.399 nan 8.370 nan 0.000 0.480 207 L N 4.256 125.384 121.223 -0.159 0.000 2.288 207 L HA 0.301 4.641 4.340 -0.000 0.000 0.283 207 L C 0.292 177.163 176.870 0.002 0.000 1.072 207 L CA -0.627 54.184 54.840 -0.048 0.000 0.862 207 L CB 0.332 42.372 42.059 -0.031 0.000 1.245 207 L HN 0.140 nan 8.230 nan 0.000 0.432 208 N N 3.861 122.589 118.700 0.047 0.000 2.605 208 N HA 0.049 4.789 4.740 -0.000 0.000 0.258 208 N C -0.091 175.513 175.510 0.157 0.000 1.156 208 N CA 0.103 53.196 53.050 0.072 0.000 1.008 208 N CB 0.641 39.178 38.487 0.082 0.000 1.354 208 N HN 0.593 nan 8.380 nan 0.000 0.509 209 Q N 0.443 120.319 119.800 0.126 0.000 2.340 209 Q HA 0.417 4.757 4.340 -0.000 0.000 0.249 209 Q C 0.614 176.700 176.000 0.143 0.000 0.957 209 Q CA -0.588 55.305 55.803 0.151 0.000 0.882 209 Q CB 0.868 29.677 28.738 0.118 0.000 1.235 209 Q HN 0.548 nan 8.270 nan 0.000 0.439 210 G N 1.106 109.995 108.800 0.149 0.000 2.510 210 G HA2 0.336 4.296 3.960 -0.000 0.000 0.280 210 G HA3 0.336 4.296 3.960 -0.000 0.000 0.280 210 G C -0.783 174.094 174.900 -0.038 0.000 1.386 210 G CA -0.670 44.434 45.100 0.008 0.000 1.047 210 G HN 0.557 nan 8.290 nan 0.000 0.527 211 V N 0.226 119.998 119.914 -0.236 0.000 2.521 211 V HA 0.172 4.292 4.120 -0.000 0.000 0.286 211 V C 0.445 176.586 176.094 0.078 0.000 1.034 211 V CA -0.365 61.840 62.300 -0.158 0.000 1.045 211 V CB 0.932 32.487 31.823 -0.447 0.000 0.974 211 V HN 0.357 nan 8.190 nan 0.000 0.480 212 V N 6.592 126.593 119.914 0.144 0.000 2.607 212 V HA 0.438 4.558 4.120 -0.000 0.000 0.289 212 V C -0.331 175.932 176.094 0.283 0.000 1.053 212 V CA -0.353 62.031 62.300 0.140 0.000 0.996 212 V CB 0.959 32.864 31.823 0.136 0.000 0.995 212 V HN 0.870 nan 8.190 nan 0.000 0.476 213 Y N 1.164 121.599 120.300 0.225 0.000 2.576 213 Y HA 0.944 5.494 4.550 -0.000 0.000 0.346 213 Y C 0.044 176.032 175.900 0.147 0.000 1.018 213 Y CA -0.901 57.317 58.100 0.196 0.000 1.050 213 Y CB 1.632 40.183 38.460 0.151 0.000 1.280 213 Y HN 1.159 nan 8.280 nan 0.000 0.474 214 G N -0.168 108.846 108.800 0.356 0.000 2.619 214 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 214 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 214 G C -0.973 174.012 174.900 0.141 0.000 1.256 214 G CA -0.253 44.960 45.100 0.188 0.000 0.826 214 G HN 1.640 nan 8.290 nan 0.000 0.619 215 V N -0.047 119.860 119.914 -0.012 0.000 3.408 215 V HA 0.384 4.504 4.120 -0.000 0.000 0.263 215 V C 0.843 176.850 176.094 -0.146 0.000 1.503 215 V CA 1.765 64.045 62.300 -0.033 0.000 1.046 215 V CB -0.096 31.646 31.823 -0.134 0.000 0.851 215 V HN 0.670 nan 8.190 nan 0.000 0.435 216 K N 1.981 122.257 120.400 -0.207 0.000 2.156 216 K HA 0.613 4.933 4.320 -0.000 0.000 0.271 216 K C -0.370 176.131 176.600 -0.164 0.000 0.995 216 K CA 0.079 56.257 56.287 -0.182 0.000 0.890 216 K CB 1.643 34.028 32.500 -0.191 0.000 1.073 216 K HN 0.467 nan 8.250 nan 0.000 0.454 217 T N -2.006 112.462 114.554 -0.143 0.000 2.896 217 T HA 0.188 4.538 4.350 -0.000 0.000 0.297 217 T C 0.318 174.961 174.700 -0.095 0.000 1.108 217 T CA -0.902 61.097 62.100 -0.167 0.000 1.004 217 T CB 1.441 70.174 68.868 -0.224 0.000 1.159 217 T HN 0.341 nan 8.240 nan 0.000 0.499 218 D N 0.849 121.206 120.400 -0.072 0.000 2.133 218 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 218 D C 1.677 178.002 176.300 0.042 0.000 0.997 218 D CA 1.681 55.684 54.000 0.004 0.000 0.840 218 D CB 0.017 40.841 40.800 0.039 0.000 0.947 218 D HN 0.733 nan 8.370 nan 0.000 0.452 219 E N -0.284 119.919 120.200 0.005 0.000 2.046 219 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 219 E C 2.225 178.832 176.600 0.011 0.000 0.982 219 E CA 1.580 57.990 56.400 0.018 0.000 0.800 219 E CB -0.508 29.061 29.700 -0.218 0.000 0.756 219 E HN 0.399 nan 8.360 nan 0.000 0.449 220 T N -1.212 113.302 114.554 -0.066 0.000 2.962 220 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 220 T C 1.595 176.368 174.700 0.122 0.000 1.088 220 T CA 1.057 63.179 62.100 0.038 0.000 1.127 220 T CB -0.116 68.766 68.868 0.024 0.000 0.883 220 T HN -0.058 nan 8.240 nan 0.000 0.493 221 E N 0.384 120.637 120.200 0.089 0.000 2.489 221 E HA 0.310 4.660 4.350 -0.000 0.000 0.193 221 E C 1.860 178.546 176.600 0.143 0.000 1.057 221 E CA 0.092 56.557 56.400 0.108 0.000 0.866 221 E CB -0.503 29.235 29.700 0.064 0.000 0.916 221 E HN 0.748 nan 8.360 nan 0.000 0.500 222 M N -0.054 119.657 119.600 0.184 0.000 2.460 222 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 222 M C 0.954 177.415 176.300 0.269 0.000 1.071 222 M CA 1.150 56.579 55.300 0.214 0.000 1.096 222 M CB 0.191 32.949 32.600 0.264 0.000 1.408 222 M HN 0.217 nan 8.290 nan 0.000 0.463 223 H N -1.188 117.982 119.070 0.166 0.000 3.094 223 H HA 0.015 4.571 4.556 -0.000 0.000 0.335 223 H C 0.139 175.565 175.328 0.164 0.000 1.254 223 H CA 0.560 56.700 56.048 0.154 0.000 1.240 223 H CB 1.328 31.185 29.762 0.159 0.000 1.936 223 H HN -0.003 nan 8.280 nan 0.000 0.536 224 E N 1.832 122.003 120.200 -0.047 0.000 2.160 224 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 224 E C 0.839 177.597 176.600 0.264 0.000 0.991 224 E CA 1.816 58.284 56.400 0.114 0.000 0.810 224 E CB -0.433 29.275 29.700 0.013 0.000 0.742 224 E HN 0.783 nan 8.360 nan 0.000 0.466 225 E N 0.010 120.507 120.200 0.495 0.000 2.478 225 E HA 0.087 4.437 4.350 -0.000 0.000 0.198 225 E C 1.860 178.610 176.600 0.250 0.000 1.046 225 E CA 0.728 57.307 56.400 0.298 0.000 0.870 225 E CB -0.156 29.684 29.700 0.234 0.000 0.818 225 E HN 0.479 nan 8.360 nan 0.000 0.527 226 L N 0.276 121.711 121.223 0.354 0.000 2.607 226 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 226 L C 1.224 178.362 176.870 0.446 0.000 1.123 226 L CA -0.272 54.845 54.840 0.461 0.000 0.890 226 L CB 0.028 42.349 42.059 0.437 0.000 1.103 226 L HN -0.050 nan 8.230 nan 0.000 0.468 227 R N 1.687 122.352 120.500 0.276 0.000 2.583 227 R HA -0.061 4.279 4.340 -0.000 0.000 0.274 227 R C 0.204 176.622 176.300 0.197 0.000 0.998 227 R CA 0.135 56.364 56.100 0.216 0.000 1.081 227 R CB 0.374 30.775 30.300 0.168 0.000 0.940 227 R HN 0.082 nan 8.270 nan 0.000 0.413 228 N N 1.880 120.705 118.700 0.209 0.000 2.408 228 N HA 0.084 4.824 4.740 -0.000 0.000 0.260 228 N C -0.700 174.888 175.510 0.130 0.000 1.242 228 N CA -0.408 52.773 53.050 0.217 0.000 0.959 228 N CB 0.823 39.439 38.487 0.215 0.000 1.201 228 N HN 0.556 nan 8.380 nan 0.000 0.511 229 R N 0.535 121.108 120.500 0.122 0.000 2.528 229 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 229 R C -0.659 175.674 176.300 0.055 0.000 1.056 229 R CA -0.612 55.511 56.100 0.038 0.000 1.117 229 R CB 0.652 30.927 30.300 -0.042 0.000 1.085 229 R HN 0.316 nan 8.270 nan 0.000 0.530 230 L N 3.076 124.297 121.223 -0.003 0.000 2.471 230 L HA 0.355 4.695 4.340 -0.000 0.000 0.263 230 L C -1.607 175.252 176.870 -0.018 0.000 0.985 230 L CA -0.535 54.300 54.840 -0.010 0.000 0.868 230 L CB 1.632 43.775 42.059 0.140 0.000 1.203 230 L HN 0.839 nan 8.230 nan 0.000 0.429 231 D N 4.714 125.021 120.400 -0.155 0.000 2.256 231 D HA 0.244 4.884 4.640 -0.000 0.000 0.250 231 D C 0.175 176.451 176.300 -0.041 0.000 1.093 231 D CA 0.160 54.069 54.000 -0.150 0.000 0.882 231 D CB 1.437 42.131 40.800 -0.177 0.000 1.185 231 D HN 0.615 nan 8.370 nan 0.000 0.437 232 Y N -1.435 118.859 120.300 -0.010 0.000 2.540 232 Y HA 0.154 4.704 4.550 -0.000 0.000 0.257 232 Y C 0.070 175.984 175.900 0.024 0.000 1.090 232 Y CA -0.908 57.197 58.100 0.008 0.000 1.242 232 Y CB -0.385 38.084 38.460 0.016 0.000 1.325 232 Y HN 0.164 nan 8.280 nan 0.000 0.544 233 D N 1.454 121.587 120.400 -0.444 0.000 2.361 233 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 233 D C 1.389 177.680 176.300 -0.015 0.000 1.200 233 D CA 0.213 54.093 54.000 -0.199 0.000 0.915 233 D CB 1.292 41.953 40.800 -0.233 0.000 1.170 233 D HN 0.220 nan 8.370 nan 0.000 0.444 234 A N 0.629 123.473 122.820 0.040 0.000 2.206 234 A HA 0.075 4.394 4.320 -0.000 0.000 0.211 234 A C 1.696 179.315 177.584 0.058 0.000 1.158 234 A CA 0.385 52.475 52.037 0.087 0.000 0.761 234 A CB -0.464 18.606 19.000 0.116 0.000 0.801 234 A HN 0.414 nan 8.150 nan 0.000 0.473 235 V N -2.412 117.510 119.914 0.014 0.000 2.436 235 V HA 0.037 4.157 4.120 -0.000 0.000 0.240 235 V C 1.786 177.706 176.094 -0.288 0.000 1.040 235 V CA 1.349 63.591 62.300 -0.095 0.000 1.052 235 V CB -0.648 31.148 31.823 -0.046 0.000 0.707 235 V HN 0.533 nan 8.190 nan 0.000 0.469 236 F N 0.664 120.590 119.950 -0.040 0.000 2.717 236 F HA 0.465 4.992 4.527 -0.000 0.000 0.295 236 F C 1.651 177.383 175.800 -0.112 0.000 1.117 236 F CA 0.064 58.014 58.000 -0.084 0.000 1.361 236 F CB -0.280 38.652 39.000 -0.112 0.000 1.112 236 F HN 0.167 nan 8.300 nan 0.000 0.594 237 G N 0.570 109.389 108.800 0.032 0.000 2.544 237 G HA2 0.408 4.367 3.960 -0.000 0.000 0.242 237 G HA3 0.408 4.367 3.960 -0.000 0.000 0.242 237 G C -0.092 174.798 174.900 -0.017 0.000 1.247 237 G CA -0.012 45.080 45.100 -0.013 0.000 0.840 237 G HN 0.129 nan 8.290 nan 0.000 0.578 238 T N -1.773 112.762 114.554 -0.031 0.000 2.942 238 T HA 0.629 4.979 4.350 -0.000 0.000 0.289 238 T C 1.583 176.224 174.700 -0.098 0.000 1.044 238 T CA 0.224 62.303 62.100 -0.036 0.000 1.023 238 T CB 1.621 70.495 68.868 0.010 0.000 1.123 238 T HN 1.022 nan 8.240 nan 0.000 0.512 239 A N 0.921 123.641 122.820 -0.168 0.000 1.883 239 A HA -0.153 4.167 4.320 -0.000 0.000 0.222 239 A C 2.132 179.365 177.584 -0.585 0.000 1.339 239 A CA 2.330 54.095 52.037 -0.454 0.000 0.692 239 A CB -1.371 17.443 19.000 -0.310 0.000 0.845 239 A HN 0.872 nan 8.150 nan 0.000 0.467 240 L N 0.069 121.136 121.223 -0.259 0.000 2.027 240 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 240 L C 1.982 178.816 176.870 -0.060 0.000 1.074 240 L CA 2.414 57.120 54.840 -0.223 0.000 0.745 240 L CB -1.050 40.889 42.059 -0.200 0.000 0.898 240 L HN 0.429 nan 8.230 nan 0.000 0.433 241 N N -0.088 118.629 118.700 0.028 0.000 2.104 241 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 241 N C 1.973 177.536 175.510 0.089 0.000 1.024 241 N CA 1.394 54.492 53.050 0.080 0.000 0.853 241 N CB -0.279 38.255 38.487 0.078 0.000 1.008 241 N HN 0.377 nan 8.380 nan 0.000 0.424 242 R N -0.284 120.243 120.500 0.044 0.000 2.073 242 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 242 R C 1.937 178.379 176.300 0.237 0.000 1.134 242 R CA 0.981 57.150 56.100 0.115 0.000 0.952 242 R CB -0.263 30.062 30.300 0.043 0.000 0.850 242 R HN 0.142 nan 8.270 nan 0.000 0.433 243 F N 0.329 120.268 119.950 -0.019 0.000 2.134 243 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 243 F C 2.504 178.291 175.800 -0.021 0.000 1.097 243 F CA 0.281 58.259 58.000 -0.036 0.000 1.264 243 F CB -1.114 37.839 39.000 -0.077 0.000 1.001 243 F HN 0.075 nan 8.300 nan 0.000 0.479 244 C N -0.667 118.745 119.300 0.187 0.000 2.429 244 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 244 C C 2.946 177.992 174.990 0.093 0.000 1.262 244 C CA 0.717 59.801 59.018 0.110 0.000 1.733 244 C CB -1.056 26.741 27.740 0.096 0.000 2.010 244 C HN 0.249 nan 8.230 nan 0.000 0.483 245 V N 0.261 120.234 119.914 0.098 0.000 2.427 245 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 245 V C 2.413 178.515 176.094 0.014 0.000 1.051 245 V CA 1.778 64.099 62.300 0.035 0.000 1.048 245 V CB -0.787 31.039 31.823 0.004 0.000 0.666 245 V HN 0.599 nan 8.190 nan 0.000 0.456 246 Q N -0.086 119.748 119.800 0.057 0.000 2.084 246 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 246 Q C 2.437 178.471 176.000 0.056 0.000 0.978 246 Q CA 1.894 57.731 55.803 0.057 0.000 0.844 246 Q CB -0.447 28.334 28.738 0.071 0.000 0.898 246 Q HN 0.671 nan 8.270 nan 0.000 0.426 247 A N 1.016 123.857 122.820 0.036 0.000 1.908 247 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 247 A C 2.291 179.884 177.584 0.014 0.000 1.181 247 A CA 1.695 53.739 52.037 0.012 0.000 0.627 247 A CB -0.904 18.098 19.000 0.004 0.000 0.818 247 A HN 0.419 nan 8.150 nan 0.000 0.445 248 A N -0.257 122.574 122.820 0.018 0.000 1.972 248 A HA 0.015 4.334 4.320 -0.000 0.000 0.219 248 A C 2.072 179.655 177.584 -0.002 0.000 1.169 248 A CA 2.007 54.049 52.037 0.009 0.000 0.635 248 A CB -0.927 18.081 19.000 0.014 0.000 0.810 248 A HN 1.201 nan 8.150 nan 0.000 0.446 249 V N -4.159 115.755 119.914 0.001 0.000 3.647 249 V HA 0.533 4.653 4.120 -0.000 0.000 0.279 249 V C 1.283 177.393 176.094 0.026 0.000 1.314 249 V CA 0.667 62.969 62.300 0.003 0.000 1.125 249 V CB -0.762 31.056 31.823 -0.009 0.000 0.907 249 V HN 1.492 nan 8.190 nan 0.000 0.434 250 G N 0.238 109.055 108.800 0.028 0.000 2.136 250 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 250 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 250 G C 0.070 174.989 174.900 0.030 0.000 0.989 250 G CA 0.427 45.536 45.100 0.016 0.000 0.682 250 G HN 0.897 nan 8.290 nan 0.000 0.522 251 H N 1.058 120.115 119.070 -0.021 0.000 2.502 251 H HA 0.477 5.033 4.556 -0.000 0.000 0.327 251 H C -2.353 172.954 175.328 -0.036 0.000 1.099 251 H CA -1.619 54.421 56.048 -0.013 0.000 1.323 251 H CB 1.594 31.362 29.762 0.010 0.000 1.450 251 H HN 0.073 nan 8.280 nan 0.000 0.502 252 P HA -0.001 nan 4.420 nan 0.000 0.266 252 P C -0.027 177.331 177.300 0.097 0.000 1.195 252 P CA -0.026 63.071 63.100 -0.005 0.000 0.768 252 P CB 0.619 32.267 31.700 -0.086 0.000 0.838 253 L N 2.370 123.513 121.223 -0.135 0.000 2.513 253 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 253 L C 0.977 177.691 176.870 -0.259 0.000 1.187 253 L CA 0.172 54.760 54.840 -0.420 0.000 0.895 253 L CB -0.408 41.120 42.059 -0.886 0.000 1.147 253 L HN 0.443 nan 8.230 nan 0.000 0.483 254 T N 0.566 115.091 114.554 -0.049 0.000 3.185 254 T HA 0.314 4.664 4.350 -0.000 0.000 0.287 254 T C -0.029 174.801 174.700 0.217 0.000 1.051 254 T CA -0.764 61.448 62.100 0.186 0.000 1.051 254 T CB -0.121 68.940 68.868 0.323 0.000 1.034 254 T HN 0.217 nan 8.240 nan 0.000 0.685 255 V N 5.327 125.325 119.914 0.139 0.000 2.408 255 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 255 V C -0.233 176.029 176.094 0.279 0.000 1.047 255 V CA -0.935 61.465 62.300 0.167 0.000 0.937 255 V CB -0.603 31.267 31.823 0.079 0.000 0.999 255 V HN 0.664 nan 8.190 nan 0.000 0.472 256 Y N 4.155 124.507 120.300 0.087 0.000 2.393 256 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 256 Y C 1.179 177.080 175.900 0.002 0.000 1.029 256 Y CA 0.312 58.425 58.100 0.021 0.000 1.239 256 Y CB 0.276 38.721 38.460 -0.025 0.000 1.170 256 Y HN 0.962 nan 8.280 nan 0.000 0.515 257 G N 3.884 112.770 108.800 0.143 0.000 2.564 257 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.273 257 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.273 257 G C 1.143 176.083 174.900 0.067 0.000 1.242 257 G CA 0.375 45.518 45.100 0.071 0.000 0.951 257 G HN 0.622 nan 8.290 nan 0.000 0.564 258 K N 1.249 121.677 120.400 0.047 0.000 2.209 258 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 258 K C 2.095 178.719 176.600 0.040 0.000 1.048 258 K CA 1.455 57.764 56.287 0.037 0.000 0.940 258 K CB -0.330 32.188 32.500 0.028 0.000 0.729 258 K HN 2.053 nan 8.250 nan 0.000 0.451 259 G N 0.037 108.868 108.800 0.052 0.000 2.157 259 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 259 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 259 G C 0.700 175.616 174.900 0.027 0.000 0.979 259 G CA 0.186 45.317 45.100 0.051 0.000 0.650 259 G HN 0.467 nan 8.290 nan 0.000 0.529 260 G N -0.384 108.423 108.800 0.012 0.000 2.920 260 G HA2 0.327 4.287 3.960 -0.000 0.000 0.208 260 G HA3 0.327 4.287 3.960 -0.000 0.000 0.208 260 G C 0.693 175.547 174.900 -0.077 0.000 1.159 260 G CA 0.538 45.617 45.100 -0.036 0.000 0.784 260 G HN 0.589 nan 8.290 nan 0.000 0.535 261 Q N 1.400 121.209 119.800 0.014 0.000 2.264 261 Q HA 0.274 4.614 4.340 -0.000 0.000 0.296 261 Q C -0.168 175.838 176.000 0.008 0.000 1.103 261 Q CA 0.650 56.507 55.803 0.090 0.000 0.967 261 Q CB 0.468 29.238 28.738 0.054 0.000 1.090 261 Q HN 0.056 nan 8.270 nan 0.000 0.379 262 T N 4.780 119.313 114.554 -0.035 0.000 2.797 262 T HA 0.693 5.043 4.350 -0.000 0.000 0.279 262 T C -0.225 174.179 174.700 -0.494 0.000 0.991 262 T CA -0.955 61.018 62.100 -0.210 0.000 0.979 262 T CB 0.904 69.594 68.868 -0.296 0.000 0.943 262 T HN 0.328 nan 8.240 nan 0.000 0.444 263 R N 0.841 121.172 120.500 -0.281 0.000 2.817 263 R HA 0.648 4.988 4.340 -0.000 0.000 0.268 263 R C -0.074 176.073 176.300 -0.255 0.000 1.027 263 R CA -0.963 54.882 56.100 -0.425 0.000 0.928 263 R CB 1.420 31.485 30.300 -0.392 0.000 1.228 263 R HN 0.782 nan 8.270 nan 0.000 0.469 264 G N 0.492 108.974 108.800 -0.531 0.000 2.420 264 G HA2 0.540 4.500 3.960 -0.000 0.000 0.284 264 G HA3 0.540 4.500 3.960 -0.000 0.000 0.284 264 G C -1.226 173.469 174.900 -0.343 0.000 1.177 264 G CA 0.022 44.657 45.100 -0.774 0.000 0.841 264 G HN 0.285 nan 8.290 nan 0.000 0.527 265 Y N -0.336 120.056 120.300 0.154 0.000 2.605 265 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 265 Y C 0.214 176.358 175.900 0.406 0.000 1.036 265 Y CA -0.942 57.367 58.100 0.349 0.000 1.065 265 Y CB 2.589 41.373 38.460 0.541 0.000 1.288 265 Y HN 0.689 nan 8.280 nan 0.000 0.481 266 L N -0.840 120.616 121.223 0.387 0.000 2.653 266 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 266 L C -1.524 174.933 176.870 -0.688 0.000 0.969 266 L CA -1.010 53.855 54.840 0.041 0.000 0.869 266 L CB 2.283 44.382 42.059 0.067 0.000 1.439 266 L HN 0.471 nan 8.230 nan 0.000 0.414 267 D N 1.589 121.524 120.400 -0.775 0.000 2.382 267 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 267 D C 0.988 176.996 176.300 -0.487 0.000 1.120 267 D CA 0.126 53.594 54.000 -0.887 0.000 0.890 267 D CB 1.869 42.460 40.800 -0.348 0.000 1.201 267 D HN 0.824 nan 8.370 nan 0.000 0.433 268 I N 3.688 124.004 120.570 -0.424 0.000 2.423 268 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 268 I C 2.139 178.049 176.117 -0.344 0.000 1.151 268 I CA 0.968 62.048 61.300 -0.367 0.000 1.421 268 I CB 0.134 37.891 38.000 -0.405 0.000 1.079 268 I HN 0.359 nan 8.210 nan 0.000 0.431 269 R N 0.395 120.672 120.500 -0.372 0.000 2.148 269 R HA -0.144 4.196 4.340 -0.000 0.000 0.227 269 R C 1.499 177.605 176.300 -0.323 0.000 1.103 269 R CA 1.518 57.364 56.100 -0.423 0.000 0.983 269 R CB -0.224 29.672 30.300 -0.672 0.000 0.874 269 R HN 0.442 nan 8.270 nan 0.000 0.451 270 D N -0.792 119.470 120.400 -0.231 0.000 2.289 270 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 270 D C 1.552 177.793 176.300 -0.099 0.000 0.966 270 D CA 0.926 54.866 54.000 -0.100 0.000 0.868 270 D CB 0.030 40.805 40.800 -0.042 0.000 0.943 270 D HN 0.074 nan 8.370 nan 0.000 0.514 271 T N 0.920 115.392 114.554 -0.137 0.000 2.674 271 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 271 T C 2.285 176.949 174.700 -0.061 0.000 1.039 271 T CA 1.846 63.898 62.100 -0.080 0.000 1.150 271 T CB -0.284 68.509 68.868 -0.125 0.000 0.864 271 T HN 0.154 nan 8.240 nan 0.000 0.427 272 V N 0.620 120.444 119.914 -0.151 0.000 2.407 272 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 272 V C 2.368 178.406 176.094 -0.092 0.000 1.055 272 V CA 2.040 64.255 62.300 -0.143 0.000 1.049 272 V CB -1.036 30.594 31.823 -0.321 0.000 0.662 272 V HN 0.448 nan 8.190 nan 0.000 0.455 273 Q N -0.498 119.216 119.800 -0.143 0.000 2.050 273 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 273 Q C 2.286 178.305 176.000 0.031 0.000 0.980 273 Q CA 2.691 58.472 55.803 -0.038 0.000 0.840 273 Q CB -0.314 28.404 28.738 -0.033 0.000 0.898 273 Q HN 0.748 nan 8.270 nan 0.000 0.424 274 C N -0.356 118.954 119.300 0.017 0.000 2.429 274 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 274 C C 2.648 177.685 174.990 0.078 0.000 1.262 274 C CA 0.583 59.630 59.018 0.049 0.000 1.733 274 C CB -0.811 26.958 27.740 0.049 0.000 2.010 274 C HN 0.439 nan 8.230 nan 0.000 0.483 275 V N 0.707 120.659 119.914 0.064 0.000 2.343 275 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 275 V C 2.483 178.598 176.094 0.035 0.000 1.051 275 V CA 2.259 64.587 62.300 0.047 0.000 1.036 275 V CB -0.736 31.130 31.823 0.072 0.000 0.654 275 V HN 0.624 nan 8.190 nan 0.000 0.451 276 E N -0.012 120.225 120.200 0.061 0.000 2.110 276 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 276 E C 2.221 178.877 176.600 0.095 0.000 0.988 276 E CA 1.448 57.879 56.400 0.051 0.000 0.804 276 E CB -0.119 29.676 29.700 0.158 0.000 0.745 276 E HN 0.612 nan 8.360 nan 0.000 0.458 277 I N 0.849 121.484 120.570 0.108 0.000 2.226 277 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 277 I C 2.567 178.778 176.117 0.157 0.000 1.100 277 I CA 0.982 62.351 61.300 0.115 0.000 1.374 277 I CB -0.329 37.718 38.000 0.079 0.000 1.057 277 I HN 0.172 nan 8.210 nan 0.000 0.413 278 A N 0.878 123.807 122.820 0.183 0.000 1.933 278 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 278 A C 2.272 180.002 177.584 0.244 0.000 1.175 278 A CA 1.425 53.614 52.037 0.254 0.000 0.628 278 A CB -0.682 18.427 19.000 0.182 0.000 0.814 278 A HN 0.387 nan 8.150 nan 0.000 0.444 279 I N -0.542 120.114 120.570 0.142 0.000 2.233 279 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 279 I C 2.890 179.130 176.117 0.205 0.000 1.093 279 I CA 0.973 62.361 61.300 0.147 0.000 1.380 279 I CB -0.284 37.685 38.000 -0.051 0.000 1.067 279 I HN 0.330 nan 8.210 nan 0.000 0.413 280 A N 0.561 123.498 122.820 0.195 0.000 2.067 280 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 280 A C 0.633 178.300 177.584 0.138 0.000 1.158 280 A CA 1.318 53.474 52.037 0.199 0.000 0.661 280 A CB -0.632 18.482 19.000 0.190 0.000 0.801 280 A HN 0.506 nan 8.150 nan 0.000 0.452 281 N N 0.332 119.114 118.700 0.137 0.000 2.841 281 N HA 0.293 5.033 4.740 -0.000 0.000 0.257 281 N C -3.019 172.544 175.510 0.088 0.000 1.396 281 N CA -1.183 51.928 53.050 0.101 0.000 0.823 281 N CB 1.337 39.887 38.487 0.104 0.000 1.162 281 N HN 0.267 nan 8.380 nan 0.000 0.503 282 P HA 0.102 nan 4.420 nan 0.000 0.272 282 P C -0.339 176.760 177.300 -0.336 0.000 1.223 282 P CA -0.280 62.642 63.100 -0.298 0.000 0.784 282 P CB 0.864 32.389 31.700 -0.291 0.000 0.923 283 A N 2.438 124.888 122.820 -0.617 0.000 2.366 283 A HA 0.303 4.623 4.320 -0.000 0.000 0.249 283 A C 0.551 178.018 177.584 -0.196 0.000 1.084 283 A CA -0.281 51.599 52.037 -0.260 0.000 0.794 283 A CB -0.042 18.868 19.000 -0.151 0.000 1.034 283 A HN 0.457 nan 8.150 nan 0.000 0.491 284 K N 0.167 120.520 120.400 -0.079 0.000 2.090 284 K HA 0.599 4.918 4.320 -0.000 0.000 0.250 284 K C 0.601 177.190 176.600 -0.018 0.000 1.004 284 K CA -0.083 56.177 56.287 -0.044 0.000 0.919 284 K CB 1.277 33.766 32.500 -0.019 0.000 1.045 284 K HN 1.366 nan 8.250 nan 0.000 0.471 285 A N 0.179 122.996 122.820 -0.005 0.000 2.546 285 A HA 0.436 4.756 4.320 -0.000 0.000 0.243 285 A C 1.522 179.117 177.584 0.018 0.000 1.063 285 A CA 0.755 52.800 52.037 0.013 0.000 0.757 285 A CB -1.291 17.716 19.000 0.012 0.000 0.991 285 A HN 1.685 nan 8.150 nan 0.000 0.503 286 G N 1.114 109.931 108.800 0.029 0.000 2.184 286 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 286 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 286 G C 0.181 175.109 174.900 0.047 0.000 0.975 286 G CA 0.687 45.801 45.100 0.023 0.000 0.642 286 G HN 1.165 nan 8.290 nan 0.000 0.536 287 E N -0.347 119.890 120.200 0.062 0.000 2.197 287 E HA 0.576 4.926 4.350 -0.000 0.000 0.281 287 E C -1.004 175.703 176.600 0.177 0.000 0.995 287 E CA -1.130 55.324 56.400 0.089 0.000 0.808 287 E CB 0.386 30.110 29.700 0.039 0.000 1.093 287 E HN 0.177 nan 8.360 nan 0.000 0.394 288 F N 5.669 125.651 119.950 0.052 0.000 2.307 288 F HA 0.372 4.898 4.527 -0.000 0.000 0.369 288 F C -0.470 175.404 175.800 0.123 0.000 1.076 288 F CA -0.760 57.288 58.000 0.079 0.000 1.149 288 F CB 0.289 39.359 39.000 0.118 0.000 1.410 288 F HN 0.385 nan 8.300 nan 0.000 0.481 289 R N 3.500 123.834 120.500 -0.277 0.000 2.490 289 R HA 0.654 4.994 4.340 -0.000 0.000 0.278 289 R C -1.191 174.713 176.300 -0.660 0.000 1.069 289 R CA -0.771 55.129 56.100 -0.334 0.000 1.080 289 R CB 1.725 31.794 30.300 -0.385 0.000 1.030 289 R HN 0.351 nan 8.270 nan 0.000 0.491 290 V N 4.296 123.985 119.914 -0.376 0.000 2.525 290 V HA 0.394 4.513 4.120 -0.000 0.000 0.299 290 V C -1.134 174.999 176.094 0.065 0.000 1.034 290 V CA -0.707 61.390 62.300 -0.338 0.000 0.863 290 V CB 1.367 33.020 31.823 -0.283 0.000 0.999 290 V HN 0.491 nan 8.190 nan 0.000 0.423 291 F N 2.341 122.258 119.950 -0.054 0.000 2.495 291 F HA 0.559 5.086 4.527 -0.000 0.000 0.327 291 F C 0.390 176.209 175.800 0.032 0.000 1.103 291 F CA -2.009 55.986 58.000 -0.008 0.000 0.949 291 F CB 1.681 40.672 39.000 -0.015 0.000 1.142 291 F HN 0.356 nan 8.300 nan 0.000 0.457 292 N N 2.179 121.026 118.700 0.244 0.000 2.415 292 N HA 0.083 4.823 4.740 -0.000 0.000 0.246 292 N C -0.412 175.186 175.510 0.145 0.000 1.078 292 N CA -0.157 53.036 53.050 0.238 0.000 0.942 292 N CB 0.887 39.513 38.487 0.231 0.000 1.140 292 N HN 0.599 nan 8.380 nan 0.000 0.501 293 Q N 3.593 123.520 119.800 0.212 0.000 2.673 293 Q HA 0.327 4.667 4.340 -0.000 0.000 0.224 293 Q C -1.351 174.780 176.000 0.218 0.000 1.226 293 Q CA -0.487 55.404 55.803 0.147 0.000 1.019 293 Q CB -0.338 28.488 28.738 0.147 0.000 1.312 293 Q HN 0.546 nan 8.270 nan 0.000 0.566 294 F N -1.183 118.780 119.950 0.022 0.000 2.713 294 F HA 0.514 5.041 4.527 -0.000 0.000 0.311 294 F C 0.158 175.939 175.800 -0.032 0.000 1.141 294 F CA -0.432 57.562 58.000 -0.009 0.000 0.939 294 F CB 0.734 39.711 39.000 -0.038 0.000 1.325 294 F HN 0.038 nan 8.300 nan 0.000 0.453 295 T N -3.017 111.670 114.554 0.221 0.000 2.978 295 T HA 0.465 4.815 4.350 -0.000 0.000 0.248 295 T C -0.138 174.780 174.700 0.363 0.000 1.018 295 T CA 0.315 62.538 62.100 0.206 0.000 1.026 295 T CB 0.091 69.090 68.868 0.219 0.000 1.032 295 T HN 0.691 nan 8.240 nan 0.000 0.485 296 E N 0.355 120.825 120.200 0.450 0.000 2.390 296 E HA 0.432 4.782 4.350 -0.000 0.000 0.277 296 E C -1.532 175.107 176.600 0.064 0.000 0.939 296 E CA -0.853 55.664 56.400 0.196 0.000 0.769 296 E CB 2.041 31.739 29.700 -0.003 0.000 1.251 296 E HN 0.219 nan 8.360 nan 0.000 0.450 297 Q N 1.126 120.810 119.800 -0.193 0.000 2.256 297 Q HA 0.588 4.928 4.340 -0.000 0.000 0.257 297 Q C -1.274 174.451 176.000 -0.458 0.000 0.936 297 Q CA -0.436 55.267 55.803 -0.168 0.000 0.903 297 Q CB 1.350 30.072 28.738 -0.027 0.000 1.263 297 Q HN 0.300 nan 8.270 nan 0.000 0.440 298 F N -0.098 119.926 119.950 0.124 0.000 2.601 298 F HA 0.304 4.831 4.527 -0.000 0.000 0.309 298 F C 0.104 175.902 175.800 -0.003 0.000 1.089 298 F CA -0.855 57.135 58.000 -0.016 0.000 0.940 298 F CB 1.958 40.811 39.000 -0.244 0.000 1.273 298 F HN 0.491 nan 8.300 nan 0.000 0.450 299 S N 0.279 116.075 115.700 0.159 0.000 2.672 299 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 299 S C 0.668 175.304 174.600 0.060 0.000 1.207 299 S CA -0.711 57.526 58.200 0.061 0.000 1.002 299 S CB 1.540 64.745 63.200 0.008 0.000 0.998 299 S HN 0.403 nan 8.310 nan 0.000 0.542 300 V N 1.821 121.763 119.914 0.046 0.000 2.343 300 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 300 V C 2.355 178.516 176.094 0.111 0.000 1.051 300 V CA 1.993 64.330 62.300 0.062 0.000 1.036 300 V CB -1.161 30.698 31.823 0.060 0.000 0.654 300 V HN 0.808 nan 8.190 nan 0.000 0.451 301 N N 0.124 118.862 118.700 0.064 0.000 2.166 301 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 301 N C 1.851 177.376 175.510 0.025 0.000 1.019 301 N CA 1.388 54.463 53.050 0.041 0.000 0.856 301 N CB -0.200 38.298 38.487 0.020 0.000 0.993 301 N HN 0.616 nan 8.380 nan 0.000 0.426 302 E N 0.624 120.842 120.200 0.030 0.000 2.072 302 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 302 E C 2.069 178.628 176.600 -0.067 0.000 0.985 302 E CA 0.536 56.948 56.400 0.020 0.000 0.801 302 E CB -0.045 29.727 29.700 0.120 0.000 0.750 302 E HN 0.289 nan 8.360 nan 0.000 0.452 303 L N 0.500 121.663 121.223 -0.100 0.000 2.046 303 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 303 L C 2.617 179.496 176.870 0.015 0.000 1.077 303 L CA 0.960 55.695 54.840 -0.174 0.000 0.747 303 L CB -0.535 41.401 42.059 -0.206 0.000 0.896 303 L HN 0.153 nan 8.230 nan 0.000 0.432 304 A N -0.414 122.465 122.820 0.099 0.000 1.908 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 304 A C 2.518 180.048 177.584 -0.091 0.000 1.181 304 A CA 2.261 54.255 52.037 -0.072 0.000 0.627 304 A CB -0.647 18.266 19.000 -0.144 0.000 0.818 304 A HN 0.391 nan 8.150 nan 0.000 0.445 305 S N -0.204 115.458 115.700 -0.063 0.000 2.368 305 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 305 S C 1.829 176.386 174.600 -0.071 0.000 1.030 305 S CA 1.425 59.589 58.200 -0.061 0.000 0.999 305 S CB -0.449 62.727 63.200 -0.039 0.000 0.844 305 S HN 0.505 nan 8.310 nan 0.000 0.459 306 L N 0.968 122.133 121.223 -0.098 0.000 2.046 306 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 306 L C 2.298 179.107 176.870 -0.102 0.000 1.077 306 L CA 0.861 55.628 54.840 -0.121 0.000 0.747 306 L CB -0.617 41.307 42.059 -0.225 0.000 0.896 306 L HN 0.198 nan 8.230 nan 0.000 0.432 307 V N -0.823 119.036 119.914 -0.090 0.000 2.427 307 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 307 V C 2.514 178.573 176.094 -0.059 0.000 1.051 307 V CA 2.102 64.365 62.300 -0.061 0.000 1.048 307 V CB -0.571 31.242 31.823 -0.017 0.000 0.666 307 V HN 0.466 nan 8.190 nan 0.000 0.456 308 T N -0.278 114.232 114.554 -0.073 0.000 2.708 308 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 308 T C 2.200 176.871 174.700 -0.048 0.000 1.037 308 T CA 1.771 63.832 62.100 -0.066 0.000 1.146 308 T CB -0.187 68.636 68.868 -0.074 0.000 0.865 308 T HN 0.430 nan 8.240 nan 0.000 0.435 309 K N 1.320 121.693 120.400 -0.046 0.000 2.057 309 K HA 0.141 4.460 4.320 -0.000 0.000 0.207 309 K C 2.782 179.365 176.600 -0.029 0.000 1.049 309 K CA 0.950 57.217 56.287 -0.034 0.000 0.931 309 K CB -1.101 31.378 32.500 -0.033 0.000 0.714 309 K HN 0.519 nan 8.250 nan 0.000 0.440 310 A N 0.811 123.611 122.820 -0.034 0.000 1.930 310 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 310 A C 2.562 180.137 177.584 -0.015 0.000 1.175 310 A CA 1.767 53.790 52.037 -0.024 0.000 0.627 310 A CB -1.230 17.751 19.000 -0.031 0.000 0.815 310 A HN 0.503 nan 8.150 nan 0.000 0.443 311 G N -1.034 107.753 108.800 -0.020 0.000 2.422 311 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 311 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 311 G C 1.858 176.750 174.900 -0.015 0.000 1.140 311 G CA 1.354 46.445 45.100 -0.015 0.000 0.775 311 G HN 0.546 nan 8.290 nan 0.000 0.545 312 S N 0.386 116.074 115.700 -0.019 0.000 2.382 312 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 312 S C 2.246 176.840 174.600 -0.011 0.000 1.027 312 S CA 1.602 59.792 58.200 -0.017 0.000 0.991 312 S CB -0.256 62.932 63.200 -0.019 0.000 0.823 312 S HN 0.456 nan 8.310 nan 0.000 0.469 313 K N 0.272 120.667 120.400 -0.008 0.000 2.442 313 K HA 0.092 4.412 4.320 -0.000 0.000 0.198 313 K C 1.055 177.655 176.600 -0.001 0.000 1.042 313 K CA 0.691 56.976 56.287 -0.003 0.000 0.958 313 K CB -0.075 32.424 32.500 -0.001 0.000 0.766 313 K HN 0.410 nan 8.250 nan 0.000 0.474 314 L N -0.418 120.804 121.223 -0.002 0.000 2.959 314 L HA 0.223 4.563 4.340 -0.000 0.000 0.259 314 L C 0.558 177.425 176.870 -0.004 0.000 1.185 314 L CA -0.288 54.552 54.840 0.000 0.000 0.998 314 L CB 0.683 42.745 42.059 0.005 0.000 1.337 314 L HN 0.235 nan 8.230 nan 0.000 0.555 315 G N 1.206 110.002 108.800 -0.007 0.000 2.323 315 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 315 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 315 G C 0.516 175.409 174.900 -0.012 0.000 1.040 315 G CA 0.277 45.371 45.100 -0.010 0.000 0.942 315 G HN 0.381 nan 8.290 nan 0.000 0.506 316 L N -0.473 120.742 121.223 -0.013 0.000 2.607 316 L HA 0.199 4.538 4.340 -0.000 0.000 0.228 316 L C 1.327 178.185 176.870 -0.020 0.000 1.123 316 L CA 0.200 55.031 54.840 -0.014 0.000 0.890 316 L CB 0.141 42.194 42.059 -0.011 0.000 1.103 316 L HN 0.356 nan 8.230 nan 0.000 0.468 317 D N 1.642 122.028 120.400 -0.022 0.000 2.779 317 D HA -0.173 4.467 4.640 -0.000 0.000 0.223 317 D C -0.048 176.232 176.300 -0.034 0.000 1.227 317 D CA 0.238 54.222 54.000 -0.027 0.000 0.653 317 D CB -0.631 40.154 40.800 -0.025 0.000 0.973 317 D HN -0.077 nan 8.370 nan 0.000 0.402 318 V N 2.274 122.165 119.914 -0.039 0.000 2.599 318 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 318 V C 1.111 177.166 176.094 -0.065 0.000 1.034 318 V CA 0.357 62.624 62.300 -0.054 0.000 1.115 318 V CB 1.005 32.789 31.823 -0.065 0.000 0.934 318 V HN 0.144 nan 8.190 nan 0.000 0.485 319 K N 4.173 124.529 120.400 -0.073 0.000 2.295 319 K HA 0.670 4.990 4.320 -0.000 0.000 0.239 319 K C -0.732 175.805 176.600 -0.105 0.000 0.991 319 K CA -0.902 55.339 56.287 -0.078 0.000 0.845 319 K CB 2.358 34.817 32.500 -0.068 0.000 1.197 319 K HN 0.574 nan 8.250 nan 0.000 0.441 320 K N 1.341 121.681 120.400 -0.100 0.000 2.328 320 K HA 0.606 4.926 4.320 -0.000 0.000 0.246 320 K C -0.249 176.307 176.600 -0.073 0.000 0.955 320 K CA -0.760 55.454 56.287 -0.121 0.000 0.817 320 K CB 2.187 34.611 32.500 -0.126 0.000 1.208 320 K HN 0.623 nan 8.250 nan 0.000 0.432 321 M N -1.297 118.271 119.600 -0.054 0.000 2.531 321 M HA 0.448 4.928 4.480 -0.000 0.000 0.286 321 M C -1.247 175.068 176.300 0.025 0.000 1.232 321 M CA -0.617 54.678 55.300 -0.008 0.000 0.877 321 M CB 2.328 34.935 32.600 0.011 0.000 1.726 321 M HN 0.247 nan 8.290 nan 0.000 0.463 322 T N 2.398 116.973 114.554 0.035 0.000 2.743 322 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 322 T C -0.457 174.288 174.700 0.075 0.000 0.972 322 T CA -0.463 61.672 62.100 0.059 0.000 0.967 322 T CB 0.898 69.788 68.868 0.036 0.000 0.926 322 T HN 0.489 nan 8.240 nan 0.000 0.459 323 V N 6.947 126.936 119.914 0.125 0.000 2.439 323 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 323 V C -2.139 173.973 176.094 0.029 0.000 1.039 323 V CA -2.402 59.955 62.300 0.095 0.000 0.913 323 V CB 1.157 33.078 31.823 0.164 0.000 0.983 323 V HN 0.655 nan 8.190 nan 0.000 0.460 324 P HA -0.007 nan 4.420 nan 0.000 0.260 324 P C -0.127 177.103 177.300 -0.116 0.000 1.185 324 P CA 0.099 63.173 63.100 -0.042 0.000 0.763 324 P CB 0.144 31.822 31.700 -0.037 0.000 0.776 325 N N 5.648 124.283 118.700 -0.109 0.000 2.414 325 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 325 N C -1.034 174.316 175.510 -0.266 0.000 1.286 325 N CA -1.259 51.669 53.050 -0.204 0.000 0.896 325 N CB 0.279 38.696 38.487 -0.116 0.000 1.093 325 N HN 0.307 nan 8.380 nan 0.000 0.480 326 P HA -0.020 nan 4.420 nan 0.000 0.229 326 P C -0.204 176.894 177.300 -0.336 0.000 1.160 326 P CA 0.807 63.742 63.100 -0.274 0.000 0.777 326 P CB 0.598 32.131 31.700 -0.277 0.000 0.814 327 R N -0.316 119.793 120.500 -0.652 0.000 2.596 327 R HA 0.543 4.883 4.340 -0.000 0.000 0.267 327 R C -0.516 175.424 176.300 -0.600 0.000 1.026 327 R CA -0.991 54.409 56.100 -1.166 0.000 1.087 327 R CB 1.367 30.825 30.300 -1.403 0.000 1.132 327 R HN -0.231 nan 8.270 nan 0.000 0.531 328 V N 2.516 122.091 119.914 -0.566 0.000 2.311 328 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 328 V C -0.142 175.844 176.094 -0.179 0.000 1.022 328 V CA -0.133 62.056 62.300 -0.185 0.000 0.830 328 V CB 0.464 32.297 31.823 0.016 0.000 1.012 328 V HN 0.892 nan 8.190 nan 0.000 0.452 329 E N 3.984 124.097 120.200 -0.146 0.000 2.429 329 E HA 0.746 5.096 4.350 -0.000 0.000 0.280 329 E C -1.044 175.519 176.600 -0.063 0.000 1.068 329 E CA -1.150 55.180 56.400 -0.117 0.000 0.837 329 E CB 1.869 31.472 29.700 -0.162 0.000 1.357 329 E HN 0.548 nan 8.360 nan 0.000 0.455 330 A N 0.861 123.652 122.820 -0.049 0.000 2.409 330 A HA 0.225 4.545 4.320 -0.000 0.000 0.267 330 A C 0.248 177.898 177.584 0.109 0.000 1.127 330 A CA -0.230 51.826 52.037 0.031 0.000 0.795 330 A CB 0.111 19.136 19.000 0.042 0.000 1.061 330 A HN 0.671 nan 8.150 nan 0.000 0.502 331 E N 0.707 120.964 120.200 0.094 0.000 2.474 331 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 331 E C -0.084 176.565 176.600 0.082 0.000 1.039 331 E CA 0.228 56.679 56.400 0.086 0.000 0.881 331 E CB 0.431 30.158 29.700 0.045 0.000 0.970 331 E HN 0.782 nan 8.360 nan 0.000 0.486 332 E N 0.513 120.779 120.200 0.111 0.000 2.313 332 E HA 0.185 4.535 4.350 -0.000 0.000 0.280 332 E C -1.507 175.169 176.600 0.126 0.000 0.898 332 E CA -0.520 55.906 56.400 0.044 0.000 0.803 332 E CB 0.805 30.529 29.700 0.040 0.000 1.286 332 E HN 0.200 nan 8.360 nan 0.000 0.401 333 H N 1.312 120.421 119.070 0.064 0.000 3.037 333 H HA 0.300 4.856 4.556 -0.000 0.000 0.336 333 H C -1.845 173.586 175.328 0.172 0.000 1.323 333 H CA -0.935 55.182 56.048 0.115 0.000 1.159 333 H CB 0.309 30.132 29.762 0.103 0.000 1.882 333 H HN 0.376 nan 8.280 nan 0.000 0.535 334 Y N 1.922 122.361 120.300 0.232 0.000 2.397 334 Y HA 0.391 4.941 4.550 -0.000 0.000 0.335 334 Y C -1.232 174.899 175.900 0.386 0.000 1.213 334 Y CA 0.017 58.231 58.100 0.191 0.000 1.391 334 Y CB 0.485 39.029 38.460 0.140 0.000 1.293 334 Y HN 0.728 nan 8.280 nan 0.000 0.557 335 Y N 5.555 125.505 120.300 -0.582 0.000 2.287 335 Y HA 0.249 4.799 4.550 -0.000 0.000 0.321 335 Y C -1.538 174.057 175.900 -0.507 0.000 1.173 335 Y CA -1.126 56.770 58.100 -0.341 0.000 1.124 335 Y CB 0.798 39.220 38.460 -0.062 0.000 1.201 335 Y HN 0.719 nan 8.280 nan 0.000 0.421 336 N N 4.033 122.313 118.700 -0.700 0.000 2.685 336 N HA 0.589 5.329 4.740 -0.000 0.000 0.252 336 N C -1.722 173.596 175.510 -0.320 0.000 1.261 336 N CA -0.052 52.758 53.050 -0.399 0.000 0.768 336 N CB 0.903 39.220 38.487 -0.282 0.000 1.304 336 N HN 0.637 nan 8.380 nan 0.000 0.536 337 A N 2.261 124.882 122.820 -0.331 0.000 2.289 337 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 337 A C 0.252 177.931 177.584 0.158 0.000 1.208 337 A CA -0.572 51.353 52.037 -0.185 0.000 0.845 337 A CB 0.474 19.343 19.000 -0.218 0.000 1.125 337 A HN 0.562 nan 8.150 nan 0.000 0.517 338 K N 1.698 122.118 120.400 0.033 0.000 2.326 338 K HA 0.356 4.676 4.320 -0.000 0.000 0.275 338 K C -0.500 176.154 176.600 0.090 0.000 1.018 338 K CA 0.235 56.552 56.287 0.050 0.000 0.962 338 K CB 0.075 32.555 32.500 -0.033 0.000 0.953 338 K HN 0.925 nan 8.250 nan 0.000 0.475 339 H N 0.296 119.252 119.070 -0.191 0.000 2.941 339 H HA 0.248 4.804 4.556 -0.000 0.000 0.291 339 H C -0.645 174.540 175.328 -0.239 0.000 1.361 339 H CA -0.421 55.438 56.048 -0.314 0.000 1.606 339 H CB 0.585 29.883 29.762 -0.773 0.000 1.848 339 H HN 0.648 nan 8.280 nan 0.000 0.601 340 T N -1.134 113.285 114.554 -0.225 0.000 2.993 340 T HA 0.152 4.502 4.350 -0.000 0.000 0.260 340 T C 1.378 175.949 174.700 -0.215 0.000 0.939 340 T CA -0.285 61.678 62.100 -0.229 0.000 0.886 340 T CB 0.092 68.848 68.868 -0.187 0.000 1.209 340 T HN 0.345 nan 8.240 nan 0.000 0.518 341 K N 1.254 121.509 120.400 -0.242 0.000 2.032 341 K HA 0.093 4.413 4.320 -0.000 0.000 0.209 341 K C 1.974 178.243 176.600 -0.551 0.000 1.048 341 K CA 1.499 57.550 56.287 -0.393 0.000 0.927 341 K CB -0.429 31.777 32.500 -0.490 0.000 0.712 341 K HN 0.296 nan 8.250 nan 0.000 0.441 342 L N 0.347 121.255 121.223 -0.525 0.000 2.093 342 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 342 L C 2.502 179.235 176.870 -0.229 0.000 1.085 342 L CA 0.632 55.232 54.840 -0.400 0.000 0.755 342 L CB -0.225 41.686 42.059 -0.247 0.000 0.904 342 L HN 0.237 nan 8.230 nan 0.000 0.435 343 M N -0.644 118.842 119.600 -0.191 0.000 2.159 343 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 343 M C 2.345 178.571 176.300 -0.122 0.000 1.063 343 M CA 1.399 56.620 55.300 -0.133 0.000 1.110 343 M CB -0.902 31.624 32.600 -0.124 0.000 1.374 343 M HN 0.119 nan 8.290 nan 0.000 0.411 344 E N 0.280 120.392 120.200 -0.147 0.000 2.268 344 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 344 E C 2.000 178.540 176.600 -0.101 0.000 0.995 344 E CA 0.514 56.846 56.400 -0.114 0.000 0.836 344 E CB -0.431 29.198 29.700 -0.118 0.000 0.763 344 E HN 0.593 nan 8.360 nan 0.000 0.491 345 L N -0.828 120.317 121.223 -0.130 0.000 2.611 345 L HA 0.323 4.663 4.340 -0.000 0.000 0.229 345 L C 1.665 178.503 176.870 -0.053 0.000 1.137 345 L CA 0.549 55.336 54.840 -0.088 0.000 0.901 345 L CB 0.265 42.257 42.059 -0.112 0.000 1.098 345 L HN 0.478 nan 8.230 nan 0.000 0.456 346 G N 0.391 109.156 108.800 -0.059 0.000 2.154 346 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.186 346 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.186 346 G C -0.067 174.808 174.900 -0.042 0.000 1.000 346 G CA -0.266 44.811 45.100 -0.039 0.000 0.664 346 G HN 0.147 nan 8.290 nan 0.000 0.513 347 L N 1.482 122.669 121.223 -0.061 0.000 2.559 347 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 347 L C 0.336 177.158 176.870 -0.079 0.000 1.205 347 L CA 0.511 55.313 54.840 -0.063 0.000 0.907 347 L CB 0.240 42.252 42.059 -0.078 0.000 1.153 347 L HN 0.282 nan 8.230 nan 0.000 0.490 348 E N 7.482 127.628 120.200 -0.091 0.000 2.267 348 E HA 0.301 4.651 4.350 -0.000 0.000 0.241 348 E C -2.325 174.130 176.600 -0.241 0.000 0.950 348 E CA -1.810 54.504 56.400 -0.144 0.000 0.776 348 E CB 0.490 30.117 29.700 -0.121 0.000 1.207 348 E HN 0.553 nan 8.360 nan 0.000 0.436 349 P HA 0.004 nan 4.420 nan 0.000 0.272 349 P C -0.714 176.259 177.300 -0.545 0.000 1.223 349 P CA -0.154 62.692 63.100 -0.423 0.000 0.784 349 P CB 0.766 32.069 31.700 -0.662 0.000 0.923 350 H N 0.804 119.701 119.070 -0.289 0.000 2.680 350 H HA 0.302 4.858 4.556 -0.000 0.000 0.260 350 H C -0.234 175.078 175.328 -0.026 0.000 1.328 350 H CA -0.271 55.703 56.048 -0.124 0.000 1.269 350 H CB -0.862 28.874 29.762 -0.044 0.000 1.446 350 H HN 0.323 nan 8.280 nan 0.000 0.527 351 Y N 1.086 121.509 120.300 0.206 0.000 2.578 351 Y HA -0.065 4.484 4.550 -0.000 0.000 0.339 351 Y C 0.793 176.854 175.900 0.268 0.000 1.231 351 Y CA -0.712 57.532 58.100 0.241 0.000 1.461 351 Y CB 0.459 39.020 38.460 0.168 0.000 1.323 351 Y HN 0.410 nan 8.280 nan 0.000 0.590 352 L N 3.854 125.373 121.223 0.494 0.000 2.601 352 L HA 0.030 4.370 4.340 -0.000 0.000 0.277 352 L C 0.152 177.134 176.870 0.187 0.000 1.219 352 L CA 0.475 55.472 54.840 0.263 0.000 0.915 352 L CB -0.387 41.719 42.059 0.078 0.000 1.160 352 L HN 0.710 nan 8.230 nan 0.000 0.494 353 S N 2.080 117.851 115.700 0.119 0.000 2.704 353 S HA 0.516 4.986 4.470 -0.000 0.000 0.296 353 S C 0.388 175.012 174.600 0.039 0.000 1.138 353 S CA -0.683 57.573 58.200 0.092 0.000 0.875 353 S CB 1.234 64.506 63.200 0.119 0.000 1.151 353 S HN 0.614 nan 8.310 nan 0.000 0.500 354 D N 1.230 121.652 120.400 0.035 0.000 2.144 354 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 354 D C 1.867 178.183 176.300 0.027 0.000 0.978 354 D CA 1.490 55.501 54.000 0.018 0.000 0.833 354 D CB -0.346 40.466 40.800 0.020 0.000 0.961 354 D HN 0.488 nan 8.370 nan 0.000 0.470 355 S N 0.440 116.167 115.700 0.044 0.000 2.368 355 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 355 S C 1.852 176.484 174.600 0.052 0.000 1.030 355 S CA 0.416 58.646 58.200 0.050 0.000 0.999 355 S CB -0.219 63.017 63.200 0.060 0.000 0.844 355 S HN 0.157 nan 8.310 nan 0.000 0.459 356 L N 1.429 122.690 121.223 0.062 0.000 2.017 356 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 356 L C 2.192 179.086 176.870 0.040 0.000 1.073 356 L CA 1.819 56.700 54.840 0.068 0.000 0.745 356 L CB -1.318 40.809 42.059 0.113 0.000 0.894 356 L HN 0.427 nan 8.230 nan 0.000 0.432 357 L N -0.077 121.150 121.223 0.005 0.000 2.046 357 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 357 L C 2.336 179.218 176.870 0.020 0.000 1.077 357 L CA 1.736 56.568 54.840 -0.013 0.000 0.747 357 L CB -0.589 41.439 42.059 -0.052 0.000 0.896 357 L HN 0.337 nan 8.230 nan 0.000 0.432 358 D N -0.716 119.700 120.400 0.026 0.000 2.117 358 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 358 D C 2.347 178.684 176.300 0.061 0.000 0.987 358 D CA 1.494 55.517 54.000 0.038 0.000 0.829 358 D CB 0.124 40.945 40.800 0.034 0.000 0.961 358 D HN 0.109 nan 8.370 nan 0.000 0.460 359 S N -1.165 114.574 115.700 0.065 0.000 2.356 359 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 359 S C 1.865 176.538 174.600 0.122 0.000 1.032 359 S CA 0.885 59.136 58.200 0.084 0.000 1.005 359 S CB -0.496 62.736 63.200 0.054 0.000 0.867 359 S HN 0.309 nan 8.310 nan 0.000 0.449 360 L N 1.496 122.776 121.223 0.095 0.000 2.056 360 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 360 L C 2.186 179.169 176.870 0.189 0.000 1.078 360 L CA 1.553 56.472 54.840 0.131 0.000 0.749 360 L CB -0.699 41.416 42.059 0.092 0.000 0.901 360 L HN 0.382 nan 8.230 nan 0.000 0.433 361 L N -0.649 120.648 121.223 0.124 0.000 2.017 361 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 361 L C 2.322 179.265 176.870 0.122 0.000 1.073 361 L CA 1.228 56.131 54.840 0.105 0.000 0.745 361 L CB -0.704 41.389 42.059 0.058 0.000 0.894 361 L HN 0.356 nan 8.230 nan 0.000 0.432 362 N N -0.370 118.406 118.700 0.127 0.000 2.223 362 N HA -0.215 4.525 4.740 -0.000 0.000 0.185 362 N C 1.756 177.365 175.510 0.165 0.000 1.016 362 N CA 1.294 54.412 53.050 0.113 0.000 0.863 362 N CB -0.259 38.290 38.487 0.104 0.000 0.983 362 N HN 0.193 nan 8.380 nan 0.000 0.429 363 F N 1.815 121.818 119.950 0.089 0.000 2.102 363 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 363 F C 2.306 178.236 175.800 0.217 0.000 1.105 363 F CA 1.212 59.313 58.000 0.169 0.000 1.239 363 F CB -0.427 38.678 39.000 0.174 0.000 0.991 363 F HN 0.006 nan 8.300 nan 0.000 0.474 364 A N -0.545 122.435 122.820 0.266 0.000 1.933 364 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 364 A C 2.300 179.912 177.584 0.046 0.000 1.175 364 A CA 1.843 53.965 52.037 0.142 0.000 0.628 364 A CB -1.314 17.758 19.000 0.120 0.000 0.814 364 A HN 0.244 nan 8.150 nan 0.000 0.444 365 V N -0.047 119.884 119.914 0.029 0.000 2.358 365 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 365 V C 2.685 178.723 176.094 -0.092 0.000 1.047 365 V CA 2.225 64.511 62.300 -0.023 0.000 1.035 365 V CB -0.799 31.016 31.823 -0.013 0.000 0.658 365 V HN 0.760 nan 8.190 nan 0.000 0.452 366 Q N -0.388 119.319 119.800 -0.155 0.000 2.096 366 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 366 Q C 1.424 177.093 176.000 -0.553 0.000 0.982 366 Q CA 2.068 57.636 55.803 -0.391 0.000 0.850 366 Q CB -0.029 28.374 28.738 -0.559 0.000 0.901 366 Q HN 0.665 nan 8.270 nan 0.000 0.422 367 F N 0.376 120.186 119.950 -0.234 0.000 2.684 367 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 367 F C 1.387 177.099 175.800 -0.148 0.000 1.120 367 F CA -0.293 57.589 58.000 -0.197 0.000 1.332 367 F CB 0.313 39.164 39.000 -0.248 0.000 0.986 367 F HN 0.070 nan 8.300 nan 0.000 0.524 368 K N -0.082 120.309 120.400 -0.016 0.000 2.160 368 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 368 K C 1.526 178.104 176.600 -0.037 0.000 1.047 368 K CA 1.890 58.153 56.287 -0.041 0.000 0.930 368 K CB -1.170 31.302 32.500 -0.046 0.000 0.720 368 K HN 0.374 nan 8.250 nan 0.000 0.450 369 D N 1.916 122.303 120.400 -0.022 0.000 2.264 369 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 369 D C 1.941 178.247 176.300 0.011 0.000 0.966 369 D CA 0.993 54.987 54.000 -0.010 0.000 0.864 369 D CB -0.360 40.432 40.800 -0.014 0.000 0.933 369 D HN 0.448 nan 8.370 nan 0.000 0.499 370 R N -0.681 119.838 120.500 0.031 0.000 2.276 370 R HA 0.183 4.523 4.340 -0.000 0.000 0.196 370 R C 0.489 176.802 176.300 0.022 0.000 0.961 370 R CA -0.152 55.978 56.100 0.049 0.000 1.024 370 R CB 0.601 30.955 30.300 0.090 0.000 0.940 370 R HN 0.307 nan 8.270 nan 0.000 0.480 371 V N 2.592 122.460 119.914 -0.077 0.000 2.479 371 V HA -0.047 4.073 4.120 -0.000 0.000 0.281 371 V C 0.058 176.139 176.094 -0.022 0.000 1.031 371 V CA -0.056 62.114 62.300 -0.217 0.000 1.038 371 V CB 0.885 32.484 31.823 -0.373 0.000 0.981 371 V HN 0.064 nan 8.190 nan 0.000 0.478 372 D N 4.190 124.679 120.400 0.150 0.000 2.441 372 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 372 D C 1.482 177.896 176.300 0.190 0.000 1.156 372 D CA 0.025 54.130 54.000 0.174 0.000 0.896 372 D CB 1.403 42.326 40.800 0.205 0.000 1.028 372 D HN 0.714 nan 8.370 nan 0.000 0.509 373 T N 1.010 115.631 114.554 0.113 0.000 2.977 373 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 373 T C 1.459 176.238 174.700 0.132 0.000 1.105 373 T CA 0.818 62.990 62.100 0.121 0.000 1.116 373 T CB -0.064 68.878 68.868 0.123 0.000 0.878 373 T HN 0.322 nan 8.240 nan 0.000 0.509 374 K N 0.734 121.206 120.400 0.120 0.000 2.283 374 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 374 K C 2.015 178.676 176.600 0.101 0.000 1.048 374 K CA 0.754 57.102 56.287 0.102 0.000 0.948 374 K CB 0.017 32.566 32.500 0.082 0.000 0.742 374 K HN 0.393 nan 8.250 nan 0.000 0.458 375 Q N 0.139 120.014 119.800 0.124 0.000 2.319 375 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 375 Q C 1.692 177.754 176.000 0.103 0.000 0.896 375 Q CA 0.295 56.158 55.803 0.099 0.000 0.942 375 Q CB 0.269 29.049 28.738 0.070 0.000 1.083 375 Q HN 0.388 nan 8.270 nan 0.000 0.510 376 I N 0.004 120.636 120.570 0.102 0.000 2.233 376 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 376 I C 0.904 177.045 176.117 0.039 0.000 1.093 376 I CA 0.664 61.983 61.300 0.032 0.000 1.380 376 I CB 0.024 37.904 38.000 -0.198 0.000 1.067 376 I HN 0.166 nan 8.210 nan 0.000 0.413 377 M N 2.794 122.434 119.600 0.066 0.000 2.217 377 M HA 0.216 4.696 4.480 -0.000 0.000 0.354 377 M C -2.161 174.190 176.300 0.086 0.000 1.225 377 M CA -2.029 53.334 55.300 0.105 0.000 1.137 377 M CB -0.406 32.267 32.600 0.121 0.000 1.576 377 M HN -0.116 nan 8.290 nan 0.000 0.461 378 P HA 0.150 nan 4.420 nan 0.000 0.276 378 P C -0.195 177.106 177.300 0.001 0.000 1.230 378 P CA -0.116 62.998 63.100 0.024 0.000 0.776 378 P CB 0.535 32.179 31.700 -0.094 0.000 0.888 379 S N 0.748 116.461 115.700 0.020 0.000 2.819 379 S HA 0.198 4.668 4.470 -0.000 0.000 0.249 379 S C 0.158 174.772 174.600 0.023 0.000 1.030 379 S CA -0.360 57.849 58.200 0.016 0.000 1.052 379 S CB -0.168 63.044 63.200 0.020 0.000 1.017 379 S HN 0.187 nan 8.310 nan 0.000 0.576 380 V N 2.549 122.493 119.914 0.050 0.000 2.328 380 V HA 0.574 4.693 4.120 -0.000 0.000 0.278 380 V C 0.080 176.284 176.094 0.183 0.000 1.021 380 V CA -0.503 61.846 62.300 0.082 0.000 0.838 380 V CB 1.108 32.976 31.823 0.075 0.000 0.999 380 V HN 0.454 nan 8.190 nan 0.000 0.447 381 S N 4.655 120.441 115.700 0.144 0.000 2.499 381 S HA 0.260 4.729 4.470 -0.000 0.000 0.279 381 S C 0.850 175.632 174.600 0.303 0.000 1.219 381 S CA -0.534 57.787 58.200 0.202 0.000 1.062 381 S CB 0.557 63.815 63.200 0.097 0.000 0.978 381 S HN 0.801 nan 8.310 nan 0.000 0.489 382 W N 3.578 124.856 121.300 -0.037 0.000 2.363 382 W HA -0.090 4.569 4.660 -0.000 0.000 0.296 382 W C 1.765 178.274 176.519 -0.016 0.000 1.212 382 W CA 0.628 57.955 57.345 -0.030 0.000 1.260 382 W CB 0.101 29.533 29.460 -0.046 0.000 1.131 382 W HN 0.729 nan 8.180 nan 0.000 0.530 383 K N -0.223 120.309 120.400 0.220 0.000 2.211 383 K HA -0.064 4.256 4.320 -0.000 0.000 0.201 383 K C 1.803 178.449 176.600 0.077 0.000 1.052 383 K CA 0.750 57.108 56.287 0.119 0.000 0.973 383 K CB -0.149 32.405 32.500 0.089 0.000 0.766 383 K HN -0.226 nan 8.250 nan 0.000 0.466 384 K N 0.943 121.386 120.400 0.071 0.000 2.444 384 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 384 K C 0.673 177.290 176.600 0.028 0.000 1.024 384 K CA -0.173 56.139 56.287 0.042 0.000 1.077 384 K CB -0.700 31.820 32.500 0.034 0.000 0.833 384 K HN 0.284 nan 8.250 nan 0.000 0.517 385 I N 1.331 121.920 120.570 0.030 0.000 2.826 385 I HA 0.091 4.261 4.170 -0.000 0.000 0.295 385 I C 0.629 176.748 176.117 0.003 0.000 1.213 385 I CA 0.480 61.783 61.300 0.005 0.000 1.436 385 I CB 0.209 38.211 38.000 0.004 0.000 1.348 385 I HN 0.307 nan 8.210 nan 0.000 0.570 386 G N 4.847 113.637 108.800 -0.016 0.000 3.108 386 G HA2 0.451 4.411 3.960 -0.000 0.000 0.268 386 G HA3 0.451 4.411 3.960 -0.000 0.000 0.268 386 G C 0.429 175.309 174.900 -0.033 0.000 1.361 386 G CA -0.017 45.072 45.100 -0.017 0.000 1.047 386 G HN 0.701 nan 8.290 nan 0.000 0.540 387 V N -3.379 116.516 119.914 -0.030 0.000 3.174 387 V HA 0.233 4.352 4.120 -0.000 0.000 0.254 387 V C 0.894 176.963 176.094 -0.041 0.000 1.120 387 V CA 0.352 62.629 62.300 -0.039 0.000 1.114 387 V CB -0.631 31.174 31.823 -0.031 0.000 0.756 387 V HN 0.244 nan 8.190 nan 0.000 0.467 388 K N 1.824 122.203 120.400 -0.035 0.000 2.368 388 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 388 K C 0.402 176.975 176.600 -0.045 0.000 1.035 388 K CA 0.134 56.401 56.287 -0.034 0.000 0.973 388 K CB 0.510 32.995 32.500 -0.026 0.000 0.957 388 K HN 0.660 nan 8.250 nan 0.000 0.474 389 T N 3.184 117.711 114.554 -0.045 0.000 2.817 389 T HA 0.268 4.618 4.350 -0.000 0.000 0.295 389 T C 0.632 175.301 174.700 -0.052 0.000 0.958 389 T CA -0.018 62.049 62.100 -0.056 0.000 1.157 389 T CB 0.173 69.013 68.868 -0.046 0.000 0.898 389 T HN 0.686 nan 8.240 nan 0.000 0.536 390 K N 2.083 122.441 120.400 -0.069 0.000 2.118 390 K HA 0.601 4.921 4.320 -0.000 0.000 0.264 390 K C 0.218 176.789 176.600 -0.048 0.000 1.000 390 K CA -0.775 55.477 56.287 -0.057 0.000 0.929 390 K CB 0.850 33.309 32.500 -0.069 0.000 1.021 390 K HN 0.570 nan 8.250 nan 0.000 0.463 391 S N 1.305 116.988 115.700 -0.028 0.000 2.566 391 S HA 0.355 4.825 4.470 -0.000 0.000 0.324 391 S C -0.531 174.066 174.600 -0.005 0.000 1.081 391 S CA -0.593 57.600 58.200 -0.012 0.000 1.105 391 S CB 0.858 64.056 63.200 -0.004 0.000 0.981 391 S HN 0.547 nan 8.310 nan 0.000 0.464 392 M N 3.937 123.538 119.600 0.001 0.000 2.319 392 M HA 0.674 5.154 4.480 -0.000 0.000 0.343 392 M C 0.627 176.942 176.300 0.024 0.000 1.364 392 M CA -0.197 55.109 55.300 0.010 0.000 1.292 392 M CB -0.806 31.802 32.600 0.014 0.000 1.432 392 M HN 1.058 nan 8.290 nan 0.000 0.448 393 T N 0.000 114.567 114.554 0.022 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 nan 62.100 nan 0.000 1.349 393 T CB 0.000 nan 68.868 nan 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658