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 2gre_1_D DATA FIRST_RESID 4 DATA SEQUENCE HTKETXELIK ELVSIPSPSG NTAKIINFIE NYVSEWNVET KRNNKGALIL DATA SEQUENCE TVKGKNDAQH RLLTAHVDTL GAXVKEIKPD GRLSLSXIGG FRWNSVEGEY DATA SEQUENCE CEIETSSGKT YTGTILXXXX XXXXXXXXXX XXXXXXNIEV RIDERVFSAD DATA SEQUENCE EVRELGIEVG DFVSFDPRVQ ITESGYIKSR HLDDKVSVAI LLKLIKRLQD DATA SEQUENCE ENVTLPYTTH FLISNNEXXX XXXXXXIPEE TVEYLAVDXG ALGDGXXXDE DATA SEQUENCE YTVSICAKDS SGPYHYALRK HLVELAKTNH IEYKVDIYPY YXXXXXXXXR DATA SEQUENCE AGFDVKHALI GAGIDSSHAF ERTHESSIAH TEALVYAYVX SNLIE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.314 175.328 -0.024 0.000 0.993 4 H CA 0.000 56.033 56.048 -0.026 0.000 1.023 4 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 5 T N 0.063 114.639 114.554 0.037 0.000 2.778 5 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 5 T C 2.140 176.819 174.700 -0.036 0.000 1.050 5 T CA 2.293 64.386 62.100 -0.012 0.000 1.137 5 T CB -0.451 68.379 68.868 -0.064 0.000 0.860 5 T HN 0.557 nan 8.240 nan 0.000 0.468 6 K N 1.648 122.018 120.400 -0.050 0.000 2.026 6 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 6 K C 2.119 178.716 176.600 -0.005 0.000 1.048 6 K CA 1.811 58.074 56.287 -0.041 0.000 0.929 6 K CB -1.163 31.307 32.500 -0.050 0.000 0.713 6 K HN 0.704 nan 8.250 nan 0.000 0.439 7 E N 0.023 120.234 120.200 0.018 0.000 2.285 7 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 7 E C 0.694 177.336 176.600 0.070 0.000 0.997 7 E CA 0.439 56.870 56.400 0.053 0.000 0.845 7 E CB 0.078 29.821 29.700 0.071 0.000 0.782 7 E HN 0.568 nan 8.360 nan 0.000 0.491 11 L N 2.464 123.719 121.223 0.053 0.000 2.046 11 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 11 L C 2.254 179.109 176.870 -0.026 0.000 1.077 11 L CA 1.606 56.468 54.840 0.035 0.000 0.747 11 L CB -0.568 41.518 42.059 0.046 0.000 0.896 11 L HN 0.160 nan 8.230 nan 0.000 0.432 12 I N -0.463 120.090 120.570 -0.028 0.000 2.163 12 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 12 I C 2.550 178.627 176.117 -0.067 0.000 1.085 12 I CA 1.760 63.027 61.300 -0.054 0.000 1.347 12 I CB -0.535 37.438 38.000 -0.044 0.000 1.044 12 I HN 0.303 nan 8.210 nan 0.000 0.408 13 K N 1.323 121.697 120.400 -0.044 0.000 2.044 13 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 13 K C 1.997 178.553 176.600 -0.074 0.000 1.049 13 K CA 1.861 58.120 56.287 -0.046 0.000 0.927 13 K CB -0.077 32.412 32.500 -0.020 0.000 0.713 13 K HN 0.258 nan 8.250 nan 0.000 0.443 14 E N 0.396 120.554 120.200 -0.070 0.000 2.033 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 14 E C 2.047 178.500 176.600 -0.245 0.000 1.011 14 E CA 1.994 58.315 56.400 -0.131 0.000 0.815 14 E CB -0.139 29.524 29.700 -0.061 0.000 0.755 14 E HN 0.285 nan 8.360 nan 0.000 0.451 15 L N 0.193 121.279 121.223 -0.227 0.000 2.046 15 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 15 L C 2.412 179.140 176.870 -0.237 0.000 1.077 15 L CA 0.625 55.305 54.840 -0.266 0.000 0.747 15 L CB -0.351 41.598 42.059 -0.184 0.000 0.896 15 L HN 0.091 nan 8.230 nan 0.000 0.432 16 V N -1.095 118.706 119.914 -0.189 0.000 2.720 16 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 16 V C 2.213 178.199 176.094 -0.181 0.000 1.082 16 V CA 1.701 63.886 62.300 -0.192 0.000 1.101 16 V CB -0.232 31.509 31.823 -0.136 0.000 0.693 16 V HN 0.364 nan 8.190 nan 0.000 0.479 17 S N -0.680 114.920 115.700 -0.168 0.000 2.593 17 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 17 S C 0.717 175.218 174.600 -0.165 0.000 0.966 17 S CA 0.210 58.328 58.200 -0.136 0.000 0.914 17 S CB -0.086 63.043 63.200 -0.118 0.000 0.776 17 S HN 0.421 nan 8.310 nan 0.000 0.523 18 I N 3.350 123.787 120.570 -0.223 0.000 2.306 18 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 18 I C -2.709 173.300 176.117 -0.181 0.000 1.036 18 I CA -2.624 58.544 61.300 -0.221 0.000 1.221 18 I CB 1.251 39.060 38.000 -0.318 0.000 1.385 18 I HN -0.197 nan 8.210 nan 0.000 0.472 19 P HA -0.034 nan 4.420 nan 0.000 0.261 19 P C -0.300 176.921 177.300 -0.131 0.000 1.183 19 P CA 0.242 63.275 63.100 -0.112 0.000 0.761 19 P CB 0.388 32.048 31.700 -0.067 0.000 0.785 20 S N 2.869 118.490 115.700 -0.132 0.000 2.512 20 S HA 0.331 4.801 4.470 -0.000 0.000 0.161 20 S C -2.672 171.882 174.600 -0.076 0.000 1.383 20 S CA -1.481 56.645 58.200 -0.122 0.000 1.248 20 S CB 0.204 63.336 63.200 -0.114 0.000 1.488 20 S HN 0.189 nan 8.310 nan 0.000 0.382 21 P HA 0.182 nan 4.420 nan 0.000 0.269 21 P C -0.042 177.284 177.300 0.042 0.000 1.215 21 P CA 0.105 63.230 63.100 0.042 0.000 0.780 21 P CB 0.562 32.322 31.700 0.101 0.000 0.898 22 S N 0.951 116.720 115.700 0.116 0.000 2.575 22 S HA 0.273 4.743 4.470 -0.000 0.000 0.295 22 S C 1.573 176.278 174.600 0.176 0.000 1.267 22 S CA 1.308 59.578 58.200 0.117 0.000 1.074 22 S CB -0.799 62.476 63.200 0.126 0.000 0.829 22 S HN 0.920 nan 8.310 nan 0.000 0.497 23 G N 2.875 111.726 108.800 0.086 0.000 2.213 23 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 23 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 23 G C -0.025 174.754 174.900 -0.201 0.000 0.992 23 G CA 0.048 45.227 45.100 0.133 0.000 0.632 23 G HN 0.707 nan 8.290 nan 0.000 0.511 24 N N 0.360 118.749 118.700 -0.518 0.000 2.725 24 N HA 0.462 5.202 4.740 -0.000 0.000 0.248 24 N C 0.741 176.033 175.510 -0.363 0.000 1.402 24 N CA 0.565 53.174 53.050 -0.735 0.000 0.766 24 N CB 0.630 38.098 38.487 -1.698 0.000 1.223 24 N HN 0.379 nan 8.380 nan 0.000 0.515 25 T N -2.144 112.288 114.554 -0.204 0.000 3.058 25 T HA 0.346 4.696 4.350 -0.000 0.000 0.278 25 T C 1.588 176.240 174.700 -0.080 0.000 0.974 25 T CA 0.378 62.407 62.100 -0.118 0.000 0.893 25 T CB 0.311 69.141 68.868 -0.063 0.000 1.138 25 T HN 0.166 nan 8.240 nan 0.000 0.529 26 A N 3.473 126.244 122.820 -0.081 0.000 1.863 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 26 A C 2.353 179.918 177.584 -0.031 0.000 1.233 26 A CA 2.018 54.027 52.037 -0.047 0.000 0.655 26 A CB -0.887 18.085 19.000 -0.047 0.000 0.839 26 A HN 0.365 nan 8.150 nan 0.000 0.454 27 K N -0.948 119.425 120.400 -0.044 0.000 2.097 27 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 27 K C 1.922 178.525 176.600 0.004 0.000 1.052 27 K CA 2.145 58.416 56.287 -0.026 0.000 0.932 27 K CB -0.585 31.880 32.500 -0.058 0.000 0.716 27 K HN 0.672 nan 8.250 nan 0.000 0.455 28 I N 0.218 120.773 120.570 -0.026 0.000 2.400 28 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 28 I C 2.087 178.251 176.117 0.077 0.000 1.109 28 I CA 0.516 61.814 61.300 -0.003 0.000 1.425 28 I CB 0.040 37.992 38.000 -0.081 0.000 1.094 28 I HN 0.045 nan 8.210 nan 0.000 0.425 29 I N 1.300 121.887 120.570 0.028 0.000 2.118 29 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 29 I C 2.262 178.395 176.117 0.027 0.000 1.070 29 I CA 1.793 63.106 61.300 0.022 0.000 1.327 29 I CB -1.699 36.303 38.000 0.004 0.000 1.034 29 I HN 0.392 nan 8.210 nan 0.000 0.405 30 N N 0.932 119.651 118.700 0.031 0.000 2.027 30 N HA -0.311 4.429 4.740 -0.000 0.000 0.200 30 N C 1.916 177.453 175.510 0.045 0.000 1.042 30 N CA 2.083 55.150 53.050 0.028 0.000 0.871 30 N CB -0.602 37.907 38.487 0.036 0.000 1.063 30 N HN 0.289 nan 8.380 nan 0.000 0.438 31 F N 0.831 120.751 119.950 -0.051 0.000 2.091 31 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 31 F C 2.013 177.782 175.800 -0.052 0.000 1.103 31 F CA 1.514 59.487 58.000 -0.046 0.000 1.228 31 F CB -0.291 38.673 39.000 -0.061 0.000 0.984 31 F HN 0.139 nan 8.300 nan 0.000 0.477 32 I N 0.291 120.870 120.570 0.015 0.000 2.142 32 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 32 I C 2.457 178.455 176.117 -0.197 0.000 1.078 32 I CA 1.888 63.103 61.300 -0.142 0.000 1.343 32 I CB -0.860 37.108 38.000 -0.052 0.000 1.046 32 I HN 0.280 nan 8.210 nan 0.000 0.405 33 E N 1.777 121.902 120.200 -0.125 0.000 2.068 33 E HA -0.315 4.035 4.350 -0.000 0.000 0.207 33 E C 1.870 178.363 176.600 -0.180 0.000 1.032 33 E CA 2.275 58.600 56.400 -0.124 0.000 0.839 33 E CB -0.267 29.391 29.700 -0.070 0.000 0.758 33 E HN 0.421 nan 8.360 nan 0.000 0.457 34 N N -1.110 117.479 118.700 -0.185 0.000 2.023 34 N HA -0.298 4.442 4.740 -0.000 0.000 0.200 34 N C 1.853 177.181 175.510 -0.304 0.000 1.048 34 N CA 1.715 54.632 53.050 -0.221 0.000 0.872 34 N CB -0.483 37.866 38.487 -0.230 0.000 1.070 34 N HN 0.246 nan 8.380 nan 0.000 0.441 35 Y N 1.465 121.415 120.300 -0.583 0.000 2.133 35 Y HA -0.280 4.270 4.550 -0.000 0.000 0.279 35 Y C 2.144 177.564 175.900 -0.799 0.000 1.209 35 Y CA 1.988 59.703 58.100 -0.640 0.000 1.152 35 Y CB -0.257 37.765 38.460 -0.730 0.000 0.961 35 Y HN 0.073 nan 8.280 nan 0.000 0.512 36 V N -2.036 117.455 119.914 -0.704 0.000 3.647 36 V HA 0.037 4.157 4.120 -0.000 0.000 0.279 36 V C 1.888 177.584 176.094 -0.664 0.000 1.314 36 V CA 0.830 62.400 62.300 -1.218 0.000 1.125 36 V CB -0.596 30.720 31.823 -0.844 0.000 0.907 36 V HN 0.466 nan 8.190 nan 0.000 0.434 37 S N 1.048 116.512 115.700 -0.393 0.000 2.400 37 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 37 S C 1.671 176.228 174.600 -0.071 0.000 1.025 37 S CA 1.522 59.614 58.200 -0.180 0.000 0.993 37 S CB -0.465 62.650 63.200 -0.141 0.000 0.808 37 S HN 0.649 nan 8.310 nan 0.000 0.478 38 E N 0.070 120.253 120.200 -0.028 0.000 2.371 38 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 38 E C 0.012 176.756 176.600 0.239 0.000 1.012 38 E CA -0.076 56.383 56.400 0.098 0.000 0.860 38 E CB -0.329 29.427 29.700 0.093 0.000 0.811 38 E HN 0.625 nan 8.360 nan 0.000 0.502 39 W N 2.008 123.268 121.300 -0.067 0.000 2.160 39 W HA 0.004 4.664 4.660 -0.000 0.000 0.352 39 W C 1.288 177.783 176.519 -0.040 0.000 1.288 39 W CA -0.383 56.928 57.345 -0.057 0.000 1.279 39 W CB -0.396 29.029 29.460 -0.058 0.000 1.181 39 W HN 0.007 nan 8.180 nan 0.000 0.593 40 N N -0.153 118.649 118.700 0.170 0.000 2.521 40 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 40 N C -0.039 175.530 175.510 0.098 0.000 1.146 40 N CA 0.066 53.170 53.050 0.090 0.000 0.893 40 N CB -0.108 38.398 38.487 0.032 0.000 0.975 40 N HN -0.013 nan 8.380 nan 0.000 0.451 41 V N 1.895 121.902 119.914 0.156 0.000 2.572 41 V HA -0.022 4.098 4.120 -0.000 0.000 0.291 41 V C 0.690 176.840 176.094 0.093 0.000 1.039 41 V CA -0.476 61.902 62.300 0.131 0.000 1.055 41 V CB 0.844 32.774 31.823 0.178 0.000 0.969 41 V HN 0.306 nan 8.190 nan 0.000 0.482 42 E N 3.695 123.940 120.200 0.076 0.000 2.331 42 E HA 0.343 4.693 4.350 -0.000 0.000 0.272 42 E C -0.983 175.656 176.600 0.065 0.000 1.036 42 E CA -0.440 55.995 56.400 0.059 0.000 0.864 42 E CB 1.213 30.944 29.700 0.051 0.000 1.035 42 E HN 0.695 nan 8.360 nan 0.000 0.408 43 T N 4.295 118.877 114.554 0.046 0.000 3.078 43 T HA 0.246 4.596 4.350 -0.000 0.000 0.328 43 T C -0.279 174.439 174.700 0.031 0.000 0.987 43 T CA -0.909 61.212 62.100 0.036 0.000 1.049 43 T CB 1.235 70.106 68.868 0.005 0.000 1.011 43 T HN 0.332 nan 8.240 nan 0.000 0.463 44 K N 1.979 122.404 120.400 0.041 0.000 2.488 44 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 44 K C -0.171 176.443 176.600 0.024 0.000 1.036 44 K CA -0.912 55.394 56.287 0.032 0.000 0.990 44 K CB 1.067 33.590 32.500 0.038 0.000 1.304 44 K HN 0.512 nan 8.250 nan 0.000 0.505 45 R N 1.369 121.881 120.500 0.021 0.000 2.510 45 R HA 0.168 4.508 4.340 -0.000 0.000 0.287 45 R C -0.819 175.493 176.300 0.021 0.000 1.084 45 R CA -0.315 55.795 56.100 0.018 0.000 0.934 45 R CB 1.020 31.328 30.300 0.012 0.000 1.201 45 R HN 0.723 nan 8.270 nan 0.000 0.431 46 N N 1.816 120.530 118.700 0.023 0.000 2.416 46 N HA -0.091 4.649 4.740 -0.000 0.000 0.246 46 N C 0.620 176.145 175.510 0.025 0.000 1.260 46 N CA -0.144 52.922 53.050 0.027 0.000 0.897 46 N CB 0.699 39.205 38.487 0.032 0.000 1.110 46 N HN 0.537 nan 8.380 nan 0.000 0.439 47 N N 1.534 120.251 118.700 0.028 0.000 2.272 47 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 47 N C 0.770 176.295 175.510 0.026 0.000 1.014 47 N CA 1.325 54.391 53.050 0.026 0.000 0.870 47 N CB 0.099 38.603 38.487 0.028 0.000 0.975 47 N HN 0.610 nan 8.380 nan 0.000 0.433 48 K N -1.901 118.517 120.400 0.030 0.000 2.399 48 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 48 K C 0.723 177.338 176.600 0.026 0.000 1.023 48 K CA 0.475 56.780 56.287 0.030 0.000 1.127 48 K CB 0.414 32.935 32.500 0.036 0.000 0.856 48 K HN 0.007 nan 8.250 nan 0.000 0.514 49 G N 0.313 109.127 108.800 0.022 0.000 2.201 49 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 49 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 49 G C 0.265 175.176 174.900 0.019 0.000 0.994 49 G CA -0.195 44.915 45.100 0.016 0.000 0.644 49 G HN 0.624 nan 8.290 nan 0.000 0.508 50 A N 0.220 123.056 122.820 0.027 0.000 2.332 50 A HA 0.760 5.080 4.320 -0.000 0.000 0.258 50 A C 0.378 177.979 177.584 0.029 0.000 1.087 50 A CA 0.040 52.096 52.037 0.032 0.000 0.802 50 A CB 0.446 19.471 19.000 0.043 0.000 1.042 50 A HN 0.809 nan 8.150 nan 0.000 0.489 51 L N 2.118 123.359 121.223 0.031 0.000 2.295 51 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 51 L C -0.690 176.209 176.870 0.050 0.000 1.035 51 L CA -0.577 54.282 54.840 0.032 0.000 0.806 51 L CB 1.328 43.399 42.059 0.019 0.000 1.214 51 L HN 0.501 nan 8.230 nan 0.000 0.426 52 I N 4.162 124.765 120.570 0.055 0.000 2.355 52 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 52 I C -0.627 175.561 176.117 0.118 0.000 0.999 52 I CA -0.684 60.664 61.300 0.082 0.000 1.163 52 I CB 1.356 39.388 38.000 0.054 0.000 1.316 52 I HN 0.316 nan 8.210 nan 0.000 0.454 53 L N 5.820 127.152 121.223 0.181 0.000 2.313 53 L HA 0.601 4.941 4.340 -0.000 0.000 0.283 53 L C 0.206 177.262 176.870 0.309 0.000 1.013 53 L CA 0.074 55.040 54.840 0.209 0.000 0.816 53 L CB 1.913 44.084 42.059 0.186 0.000 1.236 53 L HN 0.579 nan 8.230 nan 0.000 0.419 54 T N 2.661 117.342 114.554 0.212 0.000 2.848 54 T HA 0.655 5.005 4.350 -0.000 0.000 0.285 54 T C -0.717 174.029 174.700 0.077 0.000 0.995 54 T CA -0.493 61.674 62.100 0.111 0.000 0.970 54 T CB 1.795 70.719 68.868 0.093 0.000 0.976 54 T HN 0.146 nan 8.240 nan 0.000 0.441 55 V N 3.488 123.430 119.914 0.047 0.000 2.326 55 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 55 V C 0.365 176.415 176.094 -0.074 0.000 1.015 55 V CA -1.120 61.201 62.300 0.034 0.000 0.823 55 V CB 1.301 33.197 31.823 0.122 0.000 1.009 55 V HN 0.787 nan 8.190 nan 0.000 0.436 56 K N 3.074 123.426 120.400 -0.079 0.000 2.448 56 K HA 0.428 4.748 4.320 -0.000 0.000 0.278 56 K C 0.523 177.062 176.600 -0.101 0.000 1.009 56 K CA 0.415 56.634 56.287 -0.113 0.000 0.995 56 K CB 0.649 33.108 32.500 -0.069 0.000 0.917 56 K HN 0.896 nan 8.250 nan 0.000 0.481 57 G N 2.179 110.907 108.800 -0.120 0.000 2.644 57 G HA2 0.153 4.113 3.960 -0.000 0.000 0.307 57 G HA3 0.153 4.113 3.960 -0.000 0.000 0.307 57 G C -0.041 174.798 174.900 -0.102 0.000 1.250 57 G CA -0.599 44.434 45.100 -0.112 0.000 0.996 57 G HN 0.657 nan 8.290 nan 0.000 0.489 58 K N 0.062 120.377 120.400 -0.142 0.000 2.009 58 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 58 K C 0.961 177.505 176.600 -0.092 0.000 1.049 58 K CA 1.138 57.350 56.287 -0.125 0.000 0.929 58 K CB -0.176 32.225 32.500 -0.164 0.000 0.714 58 K HN 0.426 nan 8.250 nan 0.000 0.440 59 N N 1.137 119.765 118.700 -0.120 0.000 2.414 59 N HA -0.000 4.740 4.740 -0.000 0.000 0.256 59 N C -1.038 174.539 175.510 0.112 0.000 1.029 59 N CA 0.006 53.060 53.050 0.006 0.000 0.948 59 N CB 1.188 39.696 38.487 0.034 0.000 1.102 59 N HN 0.242 nan 8.380 nan 0.000 0.496 60 D N 2.243 122.717 120.400 0.123 0.000 2.462 60 D HA 0.335 4.975 4.640 -0.000 0.000 0.221 60 D C 0.805 177.298 176.300 0.322 0.000 1.173 60 D CA -0.072 54.054 54.000 0.211 0.000 0.831 60 D CB 0.397 41.262 40.800 0.110 0.000 1.001 60 D HN 0.544 nan 8.370 nan 0.000 0.499 61 A N -0.407 122.530 122.820 0.194 0.000 2.014 61 A HA 0.230 4.550 4.320 -0.000 0.000 0.210 61 A C 0.763 178.329 177.584 -0.029 0.000 1.188 61 A CA 0.253 52.329 52.037 0.064 0.000 0.731 61 A CB 0.230 19.261 19.000 0.051 0.000 0.858 61 A HN 0.261 nan 8.150 nan 0.000 0.464 62 Q N 0.259 120.121 119.800 0.103 0.000 2.325 62 Q HA 0.493 4.833 4.340 -0.000 0.000 0.270 62 Q C -1.407 174.708 176.000 0.193 0.000 1.020 62 Q CA -0.255 55.559 55.803 0.018 0.000 0.785 62 Q CB 1.695 30.415 28.738 -0.030 0.000 1.259 62 Q HN 0.729 nan 8.270 nan 0.000 0.452 63 H N 0.482 119.535 119.070 -0.028 0.000 2.651 63 H HA 0.686 5.242 4.556 -0.000 0.000 0.353 63 H C -0.706 174.573 175.328 -0.080 0.000 1.178 63 H CA -1.208 54.831 56.048 -0.015 0.000 1.224 63 H CB 1.927 31.757 29.762 0.112 0.000 1.702 63 H HN 0.292 nan 8.280 nan 0.000 0.550 64 R N 1.326 121.858 120.500 0.054 0.000 2.621 64 R HA 0.437 4.777 4.340 -0.000 0.000 0.292 64 R C -1.963 174.308 176.300 -0.048 0.000 0.969 64 R CA -0.694 55.384 56.100 -0.036 0.000 0.887 64 R CB 1.288 31.519 30.300 -0.114 0.000 1.180 64 R HN 0.547 nan 8.270 nan 0.000 0.450 65 L N 5.458 126.640 121.223 -0.069 0.000 2.376 65 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 65 L C -1.742 174.958 176.870 -0.284 0.000 0.987 65 L CA -1.044 53.672 54.840 -0.206 0.000 0.828 65 L CB 1.368 43.251 42.059 -0.293 0.000 1.249 65 L HN 0.569 nan 8.230 nan 0.000 0.409 66 L N 4.226 125.265 121.223 -0.307 0.000 2.317 66 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 66 L C 0.201 177.000 176.870 -0.119 0.000 1.024 66 L CA 0.078 54.822 54.840 -0.160 0.000 0.810 66 L CB 1.857 43.915 42.059 -0.001 0.000 1.240 66 L HN 0.519 nan 8.230 nan 0.000 0.427 67 T N 1.961 116.469 114.554 -0.075 0.000 2.893 67 T HA 0.941 5.291 4.350 -0.000 0.000 0.291 67 T C -1.145 173.613 174.700 0.097 0.000 1.028 67 T CA -0.244 61.855 62.100 -0.001 0.000 0.995 67 T CB 1.413 70.248 68.868 -0.054 0.000 1.051 67 T HN 0.803 nan 8.240 nan 0.000 0.470 68 A N 2.845 125.734 122.820 0.115 0.000 2.587 68 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 68 A C -1.355 176.316 177.584 0.144 0.000 1.087 68 A CA -0.876 51.231 52.037 0.117 0.000 0.692 68 A CB 1.079 20.113 19.000 0.056 0.000 1.291 68 A HN 1.159 nan 8.150 nan 0.000 0.407 69 H N -1.336 117.759 119.070 0.042 0.000 2.492 69 H HA 0.609 5.165 4.556 -0.000 0.000 0.345 69 H C 0.348 175.681 175.328 0.009 0.000 1.136 69 H CA -0.463 55.605 56.048 0.033 0.000 1.202 69 H CB 1.488 31.278 29.762 0.047 0.000 1.524 69 H HN 0.682 nan 8.280 nan 0.000 0.506 70 V N -1.060 118.883 119.914 0.050 0.000 3.590 70 V HA 0.029 4.149 4.120 -0.000 0.000 0.265 70 V C 0.363 176.468 176.094 0.018 0.000 1.239 70 V CA 0.119 62.407 62.300 -0.021 0.000 1.117 70 V CB -0.586 31.222 31.823 -0.025 0.000 0.818 70 V HN 0.881 nan 8.190 nan 0.000 0.451 71 D N 2.432 122.914 120.400 0.137 0.000 2.382 71 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 71 D C 0.369 176.777 176.300 0.179 0.000 1.120 71 D CA 0.690 54.770 54.000 0.134 0.000 0.890 71 D CB 1.580 42.460 40.800 0.133 0.000 1.201 71 D HN 0.519 nan 8.370 nan 0.000 0.433 72 T N -1.433 113.196 114.554 0.125 0.000 2.910 72 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 72 T C 0.338 175.172 174.700 0.223 0.000 1.050 72 T CA -1.193 61.022 62.100 0.193 0.000 1.011 72 T CB 0.847 69.833 68.868 0.197 0.000 1.195 72 T HN 0.144 nan 8.240 nan 0.000 0.540 73 L N 1.243 122.613 121.223 0.245 0.000 2.492 73 L HA 0.600 4.940 4.340 -0.000 0.000 0.280 73 L C 1.201 178.109 176.870 0.064 0.000 1.240 73 L CA 1.455 56.380 54.840 0.143 0.000 0.831 73 L CB -0.132 41.866 42.059 -0.102 0.000 1.100 73 L HN 1.289 nan 8.230 nan 0.000 0.505 74 G N -0.335 108.481 108.800 0.027 0.000 2.356 74 G HA2 0.725 4.685 3.960 -0.000 0.000 0.281 74 G HA3 0.725 4.685 3.960 -0.000 0.000 0.281 74 G C -1.930 172.923 174.900 -0.078 0.000 1.246 74 G CA 0.287 45.160 45.100 -0.378 0.000 0.889 74 G HN 0.954 nan 8.290 nan 0.000 0.486 78 K N 2.255 122.640 120.400 -0.025 0.000 2.323 78 K HA 0.443 4.763 4.320 -0.000 0.000 0.197 78 K C 0.452 177.035 176.600 -0.029 0.000 1.043 78 K CA 0.366 56.637 56.287 -0.027 0.000 0.997 78 K CB 1.530 34.021 32.500 -0.016 0.000 0.807 78 K HN 0.627 nan 8.250 nan 0.000 0.497 79 E N 0.702 120.884 120.200 -0.031 0.000 2.400 79 E HA 0.255 4.605 4.350 -0.000 0.000 0.285 79 E C -1.572 175.008 176.600 -0.033 0.000 1.005 79 E CA -0.593 55.788 56.400 -0.030 0.000 0.816 79 E CB 1.721 31.403 29.700 -0.030 0.000 1.220 79 E HN 0.156 nan 8.360 nan 0.000 0.426 80 I N 3.790 124.341 120.570 -0.032 0.000 2.307 80 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 80 I C 0.097 176.196 176.117 -0.030 0.000 1.021 80 I CA -0.607 60.672 61.300 -0.035 0.000 1.224 80 I CB 1.072 39.049 38.000 -0.038 0.000 1.376 80 I HN 0.225 nan 8.210 nan 0.000 0.470 81 K N 7.754 128.136 120.400 -0.030 0.000 2.168 81 K HA 0.207 4.527 4.320 -0.000 0.000 0.258 81 K C -1.319 175.272 176.600 -0.016 0.000 1.010 81 K CA -1.142 55.131 56.287 -0.023 0.000 0.929 81 K CB 0.532 33.018 32.500 -0.023 0.000 0.998 81 K HN 0.324 nan 8.250 nan 0.000 0.479 82 P HA -0.210 nan 4.420 nan 0.000 0.219 82 P C 0.319 177.627 177.300 0.014 0.000 1.146 82 P CA 1.407 64.508 63.100 0.002 0.000 0.808 82 P CB 0.082 31.784 31.700 0.003 0.000 0.779 83 D N -1.144 119.264 120.400 0.013 0.000 2.363 83 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 83 D C 1.537 177.858 176.300 0.035 0.000 1.020 83 D CA 1.003 55.023 54.000 0.033 0.000 0.892 83 D CB -0.648 40.168 40.800 0.026 0.000 0.900 83 D HN 0.305 nan 8.370 nan 0.000 0.531 84 G N 0.008 108.808 108.800 0.000 0.000 2.313 84 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 84 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 84 G C 0.529 175.396 174.900 -0.055 0.000 1.023 84 G CA -0.086 44.990 45.100 -0.040 0.000 0.626 84 G HN 0.472 nan 8.290 nan 0.000 0.503 85 R N -0.184 120.295 120.500 -0.034 0.000 2.637 85 R HA 0.669 5.009 4.340 -0.000 0.000 0.269 85 R C -0.205 176.072 176.300 -0.039 0.000 1.089 85 R CA -0.301 55.778 56.100 -0.035 0.000 1.177 85 R CB 0.333 30.619 30.300 -0.022 0.000 1.091 85 R HN 0.159 nan 8.270 nan 0.000 0.540 86 L N 0.185 121.387 121.223 -0.036 0.000 2.334 86 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 86 L C -0.242 176.603 176.870 -0.042 0.000 1.014 86 L CA -0.027 54.791 54.840 -0.035 0.000 0.815 86 L CB 1.947 43.991 42.059 -0.025 0.000 1.268 86 L HN 0.570 nan 8.230 nan 0.000 0.428 87 S N 2.895 118.566 115.700 -0.048 0.000 2.554 87 S HA 0.766 5.236 4.470 -0.000 0.000 0.278 87 S C -0.305 174.263 174.600 -0.053 0.000 1.242 87 S CA -0.516 57.642 58.200 -0.070 0.000 1.051 87 S CB 0.923 64.082 63.200 -0.067 0.000 0.986 87 S HN 0.341 nan 8.310 nan 0.000 0.502 88 L N 1.635 122.807 121.223 -0.085 0.000 2.342 88 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 88 L C 0.277 177.187 176.870 0.066 0.000 1.008 88 L CA -0.502 54.340 54.840 0.003 0.000 0.818 88 L CB 2.070 44.168 42.059 0.065 0.000 1.296 88 L HN 0.569 nan 8.230 nan 0.000 0.427 92 G N 3.743 112.614 108.800 0.117 0.000 2.685 92 G HA2 0.454 4.414 3.960 -0.000 0.000 0.387 92 G HA3 0.454 4.414 3.960 -0.000 0.000 0.387 92 G C -0.206 174.700 174.900 0.009 0.000 1.324 92 G CA -0.334 44.841 45.100 0.125 0.000 0.878 92 G HN 1.510 nan 8.290 nan 0.000 0.527 93 G N -0.152 108.638 108.800 -0.016 0.000 2.744 93 G HA2 0.914 4.874 3.960 -0.000 0.000 0.309 93 G HA3 0.914 4.874 3.960 -0.000 0.000 0.309 93 G C -0.423 174.352 174.900 -0.208 0.000 1.328 93 G CA 0.390 45.369 45.100 -0.202 0.000 1.034 93 G HN 1.754 nan 8.290 nan 0.000 0.518 94 F N 0.214 119.953 119.950 -0.351 0.000 2.824 94 F HA 0.760 5.287 4.527 -0.000 0.000 0.330 94 F C -0.558 175.024 175.800 -0.364 0.000 1.175 94 F CA -1.876 55.916 58.000 -0.346 0.000 0.974 94 F CB 1.300 40.129 39.000 -0.285 0.000 1.430 94 F HN 0.082 nan 8.300 nan 0.000 0.507 95 R N 0.728 121.189 120.500 -0.064 0.000 2.294 95 R HA 0.146 4.486 4.340 -0.000 0.000 0.319 95 R C -0.068 176.249 176.300 0.029 0.000 0.984 95 R CA -0.483 55.541 56.100 -0.127 0.000 0.861 95 R CB 0.970 31.237 30.300 -0.054 0.000 1.104 95 R HN 1.033 nan 8.270 nan 0.000 0.451 96 W N 2.358 123.631 121.300 -0.044 0.000 2.318 96 W HA -0.274 4.386 4.660 -0.000 0.000 0.313 96 W C 1.990 178.532 176.519 0.039 0.000 1.221 96 W CA 0.598 57.967 57.345 0.040 0.000 1.266 96 W CB -0.136 29.309 29.460 -0.024 0.000 1.150 96 W HN 0.625 nan 8.180 nan 0.000 0.496 97 N N 0.425 119.272 118.700 0.244 0.000 2.106 97 N HA -0.258 4.482 4.740 -0.000 0.000 0.200 97 N C 1.575 177.169 175.510 0.140 0.000 1.014 97 N CA 2.576 55.717 53.050 0.151 0.000 0.891 97 N CB -1.157 37.393 38.487 0.104 0.000 1.069 97 N HN 0.134 nan 8.380 nan 0.000 0.490 98 S N -0.034 115.726 115.700 0.101 0.000 2.894 98 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 98 S C 1.257 175.813 174.600 -0.074 0.000 0.971 98 S CA 0.660 58.878 58.200 0.031 0.000 1.005 98 S CB -0.483 62.600 63.200 -0.195 0.000 0.799 98 S HN 0.273 nan 8.310 nan 0.000 0.527 99 V N -3.293 116.618 119.914 -0.004 0.000 3.432 99 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 99 V C 0.013 176.114 176.094 0.011 0.000 1.591 99 V CA -0.234 61.989 62.300 -0.130 0.000 1.069 99 V CB -0.846 30.697 31.823 -0.466 0.000 0.892 99 V HN 0.407 nan 8.190 nan 0.000 0.436 100 E N 1.999 122.246 120.200 0.078 0.000 2.694 100 E HA 0.342 4.692 4.350 -0.000 0.000 0.250 100 E C 1.416 178.042 176.600 0.044 0.000 0.963 100 E CA 1.596 58.037 56.400 0.069 0.000 0.949 100 E CB -0.240 29.500 29.700 0.066 0.000 0.911 100 E HN 1.181 nan 8.360 nan 0.000 0.500 101 G N 3.495 112.326 108.800 0.052 0.000 2.195 101 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 101 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 101 G C -0.015 174.889 174.900 0.006 0.000 0.984 101 G CA 0.143 45.270 45.100 0.044 0.000 0.633 101 G HN 0.581 nan 8.290 nan 0.000 0.525 102 E N 0.205 120.407 120.200 0.004 0.000 2.398 102 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 102 E C 0.374 177.056 176.600 0.136 0.000 1.046 102 E CA -0.182 56.195 56.400 -0.039 0.000 0.908 102 E CB 0.274 29.948 29.700 -0.044 0.000 0.963 102 E HN 0.526 nan 8.360 nan 0.000 0.431 103 Y N 0.309 120.673 120.300 0.106 0.000 2.304 103 Y HA 0.232 4.782 4.550 -0.000 0.000 0.327 103 Y C 0.964 176.965 175.900 0.168 0.000 1.209 103 Y CA -1.009 57.161 58.100 0.117 0.000 1.299 103 Y CB 0.802 39.315 38.460 0.087 0.000 1.249 103 Y HN 0.462 nan 8.280 nan 0.000 0.519 104 C N -0.151 119.349 119.300 0.334 0.000 3.171 104 C HA 0.696 5.156 4.460 -0.000 0.000 0.308 104 C C -0.858 174.231 174.990 0.166 0.000 1.334 104 C CA -1.149 58.020 59.018 0.250 0.000 1.473 104 C CB 1.385 29.284 27.740 0.266 0.000 1.866 104 C HN 0.866 nan 8.230 nan 0.000 0.465 105 E N 0.121 120.394 120.200 0.122 0.000 2.222 105 E HA 0.758 5.108 4.350 -0.000 0.000 0.267 105 E C -1.246 175.417 176.600 0.106 0.000 0.963 105 E CA -0.558 55.903 56.400 0.102 0.000 0.837 105 E CB 1.701 31.442 29.700 0.068 0.000 1.183 105 E HN 0.598 nan 8.360 nan 0.000 0.403 106 I N 1.429 122.081 120.570 0.136 0.000 2.406 106 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 106 I C -0.298 175.919 176.117 0.168 0.000 0.999 106 I CA -0.402 60.985 61.300 0.144 0.000 1.124 106 I CB 1.764 39.846 38.000 0.137 0.000 1.289 106 I HN 0.380 nan 8.210 nan 0.000 0.441 107 E N 4.749 125.037 120.200 0.147 0.000 2.146 107 E HA 0.346 4.696 4.350 -0.000 0.000 0.282 107 E C -0.705 175.986 176.600 0.152 0.000 0.989 107 E CA -0.475 56.005 56.400 0.133 0.000 0.799 107 E CB 0.903 30.664 29.700 0.103 0.000 1.088 107 E HN 0.615 nan 8.360 nan 0.000 0.397 108 T N 2.994 117.641 114.554 0.155 0.000 2.900 108 T HA -0.027 4.323 4.350 -0.000 0.000 0.307 108 T C 1.387 176.150 174.700 0.104 0.000 1.065 108 T CA -0.198 61.986 62.100 0.140 0.000 1.105 108 T CB 1.238 70.213 68.868 0.177 0.000 0.979 108 T HN 0.517 nan 8.240 nan 0.000 0.544 109 S N 1.729 117.483 115.700 0.091 0.000 2.380 109 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 109 S C 2.207 176.843 174.600 0.060 0.000 1.043 109 S CA 1.863 60.108 58.200 0.076 0.000 1.038 109 S CB -0.414 62.822 63.200 0.060 0.000 0.872 109 S HN 0.903 nan 8.310 nan 0.000 0.456 110 S N 0.008 115.742 115.700 0.057 0.000 2.603 110 S HA 0.294 4.764 4.470 -0.000 0.000 0.229 110 S C 1.425 176.043 174.600 0.030 0.000 0.972 110 S CA 0.850 59.075 58.200 0.041 0.000 0.935 110 S CB -0.239 62.986 63.200 0.043 0.000 0.769 110 S HN 0.875 nan 8.310 nan 0.000 0.536 111 G N 0.708 109.529 108.800 0.035 0.000 2.179 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 111 G C 0.107 175.003 174.900 -0.007 0.000 0.977 111 G CA 0.189 45.298 45.100 0.014 0.000 0.641 111 G HN 0.507 nan 8.290 nan 0.000 0.533 112 K N 0.987 121.388 120.400 0.001 0.000 2.382 112 K HA 0.460 4.780 4.320 -0.000 0.000 0.275 112 K C -0.054 176.484 176.600 -0.104 0.000 1.009 112 K CA 0.343 56.584 56.287 -0.078 0.000 0.970 112 K CB 0.679 33.161 32.500 -0.030 0.000 0.934 112 K HN 0.147 nan 8.250 nan 0.000 0.479 113 T N 2.982 117.360 114.554 -0.293 0.000 2.856 113 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 113 T C -1.315 173.115 174.700 -0.450 0.000 1.008 113 T CA -0.397 61.580 62.100 -0.205 0.000 0.997 113 T CB 0.464 69.254 68.868 -0.129 0.000 0.992 113 T HN 0.325 nan 8.240 nan 0.000 0.454 114 Y N 0.387 120.690 120.300 0.005 0.000 2.588 114 Y HA 0.542 5.092 4.550 -0.000 0.000 0.343 114 Y C 0.632 176.533 175.900 0.001 0.000 1.065 114 Y CA -1.100 56.998 58.100 -0.004 0.000 1.038 114 Y CB 1.905 40.359 38.460 -0.009 0.000 1.297 114 Y HN 0.647 nan 8.280 nan 0.000 0.467 115 T N -1.051 113.602 114.554 0.165 0.000 2.945 115 T HA 0.938 5.288 4.350 -0.000 0.000 0.286 115 T C -0.062 174.676 174.700 0.063 0.000 1.025 115 T CA -0.438 61.710 62.100 0.080 0.000 1.039 115 T CB 1.776 70.648 68.868 0.006 0.000 1.068 115 T HN 1.050 nan 8.240 nan 0.000 0.497 116 G N 0.314 109.149 108.800 0.058 0.000 2.608 116 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 116 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 116 G C -1.318 173.652 174.900 0.116 0.000 1.425 116 G CA -0.888 44.248 45.100 0.061 0.000 0.787 116 G HN 0.876 nan 8.290 nan 0.000 0.484 117 T N 0.484 115.117 114.554 0.132 0.000 2.863 117 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 117 T C -0.104 174.699 174.700 0.172 0.000 1.009 117 T CA -0.302 61.934 62.100 0.228 0.000 0.989 117 T CB 1.758 70.761 68.868 0.224 0.000 1.004 117 T HN 0.425 nan 8.240 nan 0.000 0.455 118 I N 3.151 123.837 120.570 0.193 0.000 2.371 118 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 118 I C -0.215 175.960 176.117 0.096 0.000 1.028 118 I CA -0.333 61.059 61.300 0.152 0.000 1.345 118 I CB 0.492 38.618 38.000 0.211 0.000 1.407 118 I HN 0.332 nan 8.210 nan 0.000 0.501 141 I N 2.282 122.669 120.570 -0.306 0.000 2.448 141 I HA 0.300 4.470 4.170 -0.000 0.000 0.281 141 I C -0.382 175.572 176.117 -0.272 0.000 1.027 141 I CA -0.212 60.852 61.300 -0.394 0.000 1.111 141 I CB 0.801 38.253 38.000 -0.914 0.000 1.236 141 I HN 0.493 nan 8.210 nan 0.000 0.452 142 E N 6.224 126.337 120.200 -0.145 0.000 2.355 142 E HA 0.749 5.099 4.350 -0.000 0.000 0.261 142 E C -1.615 174.975 176.600 -0.016 0.000 0.943 142 E CA -0.965 55.388 56.400 -0.079 0.000 0.806 142 E CB 2.152 31.817 29.700 -0.058 0.000 1.286 142 E HN 0.164 nan 8.360 nan 0.000 0.424 143 V N 1.210 121.125 119.914 0.001 0.000 2.384 143 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 143 V C 0.124 176.225 176.094 0.011 0.000 1.020 143 V CA -0.809 61.510 62.300 0.032 0.000 0.850 143 V CB 1.149 32.998 31.823 0.044 0.000 0.987 143 V HN 0.606 nan 8.190 nan 0.000 0.436 144 R N 4.307 124.821 120.500 0.023 0.000 2.248 144 R HA 0.406 4.746 4.340 -0.000 0.000 0.337 144 R C -0.562 175.735 176.300 -0.006 0.000 1.085 144 R CA -0.277 55.826 56.100 0.005 0.000 0.934 144 R CB 0.248 30.561 30.300 0.021 0.000 1.034 144 R HN 0.643 nan 8.270 nan 0.000 0.465 145 I N 3.409 123.955 120.570 -0.040 0.000 2.529 145 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 145 I C 0.487 176.570 176.117 -0.057 0.000 1.082 145 I CA 0.151 61.420 61.300 -0.052 0.000 1.406 145 I CB 0.805 38.736 38.000 -0.114 0.000 1.405 145 I HN 0.328 nan 8.210 nan 0.000 0.548 146 D N 6.526 126.909 120.400 -0.028 0.000 2.671 146 D HA 0.184 4.824 4.640 -0.000 0.000 0.228 146 D C -0.111 176.173 176.300 -0.026 0.000 1.102 146 D CA 0.485 54.465 54.000 -0.034 0.000 1.044 146 D CB 0.021 40.798 40.800 -0.038 0.000 1.113 146 D HN 0.412 nan 8.370 nan 0.000 0.480 147 E N -0.050 120.104 120.200 -0.077 0.000 2.375 147 E HA 0.213 4.563 4.350 -0.000 0.000 0.280 147 E C -0.863 175.617 176.600 -0.201 0.000 0.972 147 E CA -0.746 55.595 56.400 -0.099 0.000 0.782 147 E CB 1.323 30.953 29.700 -0.117 0.000 1.229 147 E HN -0.131 nan 8.360 nan 0.000 0.439 148 R N 2.097 122.481 120.500 -0.194 0.000 4.164 148 R HA 0.295 4.635 4.340 -0.000 0.000 0.195 148 R C -0.683 175.241 176.300 -0.626 0.000 1.712 148 R CA -0.043 55.862 56.100 -0.325 0.000 1.457 148 R CB -0.674 29.583 30.300 -0.072 0.000 1.387 148 R HN 0.267 nan 8.270 nan 0.000 0.785 149 V N -0.774 118.625 119.914 -0.858 0.000 2.656 149 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 149 V C -0.275 175.254 176.094 -0.942 0.000 1.051 149 V CA -0.809 61.038 62.300 -0.755 0.000 0.893 149 V CB 1.630 33.239 31.823 -0.358 0.000 0.999 149 V HN 0.342 nan 8.190 nan 0.000 0.426 150 F N 2.025 121.959 119.950 -0.026 0.000 2.772 150 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 150 F C 0.889 176.676 175.800 -0.022 0.000 1.114 150 F CA 0.264 58.251 58.000 -0.022 0.000 1.191 150 F CB 0.759 39.749 39.000 -0.016 0.000 1.065 150 F HN 0.787 nan 8.300 nan 0.000 0.534 151 S N -0.840 114.899 115.700 0.065 0.000 2.596 151 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 151 S C 0.640 175.233 174.600 -0.012 0.000 1.155 151 S CA -0.316 57.907 58.200 0.038 0.000 0.827 151 S CB 1.430 64.662 63.200 0.053 0.000 1.130 151 S HN 0.006 nan 8.310 nan 0.000 0.467 152 A N 1.084 123.898 122.820 -0.011 0.000 1.883 152 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 152 A C 1.693 179.260 177.584 -0.029 0.000 1.186 152 A CA 2.239 54.261 52.037 -0.025 0.000 0.624 152 A CB -1.296 17.694 19.000 -0.017 0.000 0.822 152 A HN 0.862 nan 8.150 nan 0.000 0.444 153 D N -0.473 119.918 120.400 -0.015 0.000 2.117 153 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 153 D C 1.976 178.261 176.300 -0.024 0.000 0.987 153 D CA 1.460 55.451 54.000 -0.014 0.000 0.829 153 D CB -0.365 40.434 40.800 -0.002 0.000 0.961 153 D HN 0.660 nan 8.370 nan 0.000 0.460 154 E N -0.102 120.083 120.200 -0.026 0.000 2.153 154 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 154 E C 2.184 178.728 176.600 -0.092 0.000 0.988 154 E CA 0.487 56.859 56.400 -0.047 0.000 0.811 154 E CB 0.216 29.890 29.700 -0.043 0.000 0.746 154 E HN 0.108 nan 8.360 nan 0.000 0.466 155 V N 0.826 120.678 119.914 -0.104 0.000 2.488 155 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 155 V C 2.155 178.176 176.094 -0.122 0.000 1.046 155 V CA 1.430 63.643 62.300 -0.146 0.000 1.053 155 V CB -0.342 31.402 31.823 -0.132 0.000 0.679 155 V HN 0.161 nan 8.190 nan 0.000 0.458 156 R N -0.143 120.312 120.500 -0.075 0.000 2.120 156 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 156 R C 2.288 178.564 176.300 -0.040 0.000 1.123 156 R CA 1.506 57.576 56.100 -0.050 0.000 0.975 156 R CB -0.204 30.078 30.300 -0.030 0.000 0.866 156 R HN 0.564 nan 8.270 nan 0.000 0.446 157 E N 0.240 120.415 120.200 -0.042 0.000 2.153 157 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 157 E C 1.404 177.990 176.600 -0.023 0.000 0.988 157 E CA 0.623 57.008 56.400 -0.025 0.000 0.811 157 E CB 0.144 29.832 29.700 -0.020 0.000 0.746 157 E HN 0.055 nan 8.360 nan 0.000 0.466 158 L N -0.761 120.418 121.223 -0.074 0.000 2.362 158 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 158 L C 1.746 178.628 176.870 0.019 0.000 1.134 158 L CA 1.905 56.692 54.840 -0.088 0.000 0.807 158 L CB -0.535 41.284 42.059 -0.400 0.000 0.927 158 L HN 0.389 nan 8.230 nan 0.000 0.447 159 G N -1.204 107.599 108.800 0.005 0.000 2.195 159 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 159 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 159 G C 0.463 175.382 174.900 0.033 0.000 0.990 159 G CA 0.004 45.136 45.100 0.054 0.000 0.639 159 G HN 0.285 nan 8.290 nan 0.000 0.514 160 I N 1.505 122.053 120.570 -0.037 0.000 2.496 160 I HA 0.502 4.672 4.170 -0.000 0.000 0.285 160 I C 0.221 176.321 176.117 -0.029 0.000 1.080 160 I CA 0.016 61.293 61.300 -0.038 0.000 1.404 160 I CB 1.107 39.040 38.000 -0.112 0.000 1.403 160 I HN -0.031 nan 8.210 nan 0.000 0.539 161 E N 4.482 124.677 120.200 -0.009 0.000 2.367 161 E HA 0.355 4.705 4.350 -0.000 0.000 0.273 161 E C -0.984 175.605 176.600 -0.018 0.000 0.903 161 E CA -0.857 55.536 56.400 -0.013 0.000 0.764 161 E CB 2.708 32.407 29.700 -0.001 0.000 1.252 161 E HN 0.159 nan 8.360 nan 0.000 0.446 162 V N 1.521 121.419 119.914 -0.025 0.000 2.872 162 V HA 0.143 4.263 4.120 -0.000 0.000 0.302 162 V C 1.543 177.610 176.094 -0.045 0.000 1.166 162 V CA 2.087 64.365 62.300 -0.035 0.000 1.298 162 V CB 0.210 32.014 31.823 -0.031 0.000 0.894 162 V HN 1.046 nan 8.190 nan 0.000 0.509 163 G N 3.194 111.946 108.800 -0.080 0.000 2.254 163 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.225 163 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.225 163 G C -0.094 174.696 174.900 -0.183 0.000 1.003 163 G CA -0.006 45.019 45.100 -0.125 0.000 0.622 163 G HN 0.694 nan 8.290 nan 0.000 0.507 164 D N 1.146 121.492 120.400 -0.090 0.000 2.417 164 D HA 0.401 5.041 4.640 -0.000 0.000 0.250 164 D C 0.616 176.864 176.300 -0.086 0.000 1.166 164 D CA 0.054 54.040 54.000 -0.023 0.000 0.881 164 D CB 0.104 40.927 40.800 0.038 0.000 1.164 164 D HN 0.163 nan 8.370 nan 0.000 0.467 165 F N 1.342 121.303 119.950 0.018 0.000 2.578 165 F HA 0.065 4.592 4.527 -0.000 0.000 0.381 165 F C 0.849 176.644 175.800 -0.008 0.000 1.069 165 F CA -0.153 57.849 58.000 0.002 0.000 1.231 165 F CB 0.309 39.306 39.000 -0.005 0.000 1.086 165 F HN -0.036 nan 8.300 nan 0.000 0.564 166 V N 3.264 123.246 119.914 0.114 0.000 2.483 166 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 166 V C -0.316 175.721 176.094 -0.096 0.000 1.035 166 V CA -0.724 61.594 62.300 0.030 0.000 0.896 166 V CB 1.894 33.731 31.823 0.024 0.000 0.986 166 V HN 0.813 nan 8.190 nan 0.000 0.447 167 S N 3.690 119.325 115.700 -0.108 0.000 2.526 167 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 167 S C -0.908 173.602 174.600 -0.150 0.000 1.092 167 S CA -0.687 57.396 58.200 -0.194 0.000 0.980 167 S CB 1.258 64.441 63.200 -0.029 0.000 1.048 167 S HN 0.325 nan 8.310 nan 0.000 0.483 168 F N 1.021 121.033 119.950 0.104 0.000 2.375 168 F HA 0.319 4.846 4.527 -0.000 0.000 0.333 168 F C 0.686 176.557 175.800 0.118 0.000 1.104 168 F CA -0.788 57.240 58.000 0.046 0.000 1.149 168 F CB 0.572 39.479 39.000 -0.156 0.000 1.190 168 F HN 0.462 nan 8.300 nan 0.000 0.533 169 D N 4.402 124.985 120.400 0.306 0.000 2.371 169 D HA 0.077 4.717 4.640 -0.000 0.000 0.256 169 D C -1.308 175.107 176.300 0.193 0.000 1.193 169 D CA -1.534 52.597 54.000 0.218 0.000 0.881 169 D CB 1.058 41.978 40.800 0.200 0.000 1.143 169 D HN 0.215 nan 8.370 nan 0.000 0.473 170 P HA -0.071 nan 4.420 nan 0.000 0.222 170 P C -0.299 177.063 177.300 0.104 0.000 1.153 170 P CA 0.299 63.514 63.100 0.191 0.000 0.798 170 P CB 0.427 32.193 31.700 0.110 0.000 0.796 171 R N -1.378 119.166 120.500 0.073 0.000 3.261 171 R HA -0.089 4.251 4.340 -0.000 0.000 0.257 171 R C -0.144 176.180 176.300 0.039 0.000 1.014 171 R CA -0.052 56.075 56.100 0.046 0.000 0.681 171 R CB -2.700 27.619 30.300 0.031 0.000 1.155 171 R HN 0.179 nan 8.270 nan 0.000 0.424 172 V N 0.790 120.722 119.914 0.031 0.000 2.732 172 V HA 0.259 4.379 4.120 -0.000 0.000 0.297 172 V C 0.292 176.398 176.094 0.020 0.000 1.060 172 V CA 0.285 62.598 62.300 0.021 0.000 1.038 172 V CB 1.638 33.462 31.823 0.002 0.000 1.003 172 V HN 0.431 nan 8.190 nan 0.000 0.481 173 Q N 4.633 124.447 119.800 0.024 0.000 2.280 173 Q HA 0.504 4.844 4.340 -0.000 0.000 0.259 173 Q C -1.600 174.423 176.000 0.039 0.000 0.964 173 Q CA -0.356 55.465 55.803 0.029 0.000 0.844 173 Q CB 1.763 30.519 28.738 0.030 0.000 1.334 173 Q HN 0.762 nan 8.270 nan 0.000 0.423 174 I N 3.363 123.954 120.570 0.034 0.000 2.321 174 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 174 I C 0.371 176.521 176.117 0.054 0.000 0.998 174 I CA -0.591 60.733 61.300 0.040 0.000 1.227 174 I CB 1.581 39.590 38.000 0.016 0.000 1.368 174 I HN 0.599 nan 8.210 nan 0.000 0.466 175 T N 0.836 115.445 114.554 0.092 0.000 2.909 175 T HA 0.224 4.574 4.350 -0.000 0.000 0.286 175 T C 0.987 175.742 174.700 0.092 0.000 1.002 175 T CA -0.707 61.459 62.100 0.110 0.000 1.074 175 T CB 1.571 70.550 68.868 0.185 0.000 0.984 175 T HN 0.722 nan 8.240 nan 0.000 0.495 176 E N 1.725 121.970 120.200 0.076 0.000 2.265 176 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 176 E C 1.821 178.463 176.600 0.070 0.000 0.996 176 E CA 1.480 57.913 56.400 0.055 0.000 0.832 176 E CB -0.567 29.158 29.700 0.042 0.000 0.756 176 E HN 0.698 nan 8.360 nan 0.000 0.491 177 S N -0.672 115.102 115.700 0.124 0.000 2.555 177 S HA 0.165 4.635 4.470 -0.000 0.000 0.230 177 S C 1.745 176.419 174.600 0.123 0.000 0.978 177 S CA 0.209 58.502 58.200 0.155 0.000 0.934 177 S CB -0.202 63.165 63.200 0.279 0.000 0.766 177 S HN 0.755 nan 8.310 nan 0.000 0.533 178 G N -0.670 108.160 108.800 0.050 0.000 2.184 178 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.206 178 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.206 178 G C -0.187 174.535 174.900 -0.297 0.000 0.995 178 G CA -0.269 44.726 45.100 -0.175 0.000 0.651 178 G HN 0.538 nan 8.290 nan 0.000 0.511 179 Y N -0.299 120.063 120.300 0.104 0.000 2.352 179 Y HA 0.698 5.248 4.550 -0.000 0.000 0.326 179 Y C 0.677 176.589 175.900 0.021 0.000 1.166 179 Y CA -0.772 57.396 58.100 0.113 0.000 1.182 179 Y CB 1.555 40.113 38.460 0.163 0.000 1.216 179 Y HN 0.204 nan 8.280 nan 0.000 0.474 180 I N 4.846 125.520 120.570 0.173 0.000 2.378 180 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 180 I C -1.209 174.963 176.117 0.091 0.000 0.992 180 I CA -0.617 60.738 61.300 0.093 0.000 1.154 180 I CB 0.654 38.672 38.000 0.029 0.000 1.315 180 I HN 0.664 nan 8.210 nan 0.000 0.448 181 K N 5.233 125.674 120.400 0.068 0.000 2.318 181 K HA 0.767 5.087 4.320 -0.000 0.000 0.249 181 K C -1.215 175.410 176.600 0.041 0.000 0.942 181 K CA -0.697 55.619 56.287 0.048 0.000 0.808 181 K CB 2.258 34.778 32.500 0.033 0.000 1.189 181 K HN 0.454 nan 8.250 nan 0.000 0.428 182 S N 0.162 115.890 115.700 0.047 0.000 2.776 182 S HA 0.464 4.934 4.470 -0.000 0.000 0.292 182 S C -1.631 173.020 174.600 0.085 0.000 1.187 182 S CA -0.956 57.279 58.200 0.058 0.000 0.834 182 S CB 1.527 64.755 63.200 0.047 0.000 1.199 182 S HN 0.637 nan 8.310 nan 0.000 0.514 183 R N 2.216 122.772 120.500 0.094 0.000 2.415 183 R HA 0.360 4.700 4.340 -0.000 0.000 0.292 183 R C -1.861 174.462 176.300 0.039 0.000 1.295 183 R CA 0.031 56.143 56.100 0.020 0.000 1.137 183 R CB -0.471 29.832 30.300 0.004 0.000 1.135 183 R HN 0.842 nan 8.270 nan 0.000 0.560 184 H N 3.881 122.889 119.070 -0.104 0.000 6.220 184 H HA -0.039 4.517 4.556 -0.000 0.000 0.872 184 H C -0.697 174.586 175.328 -0.075 0.000 1.965 184 H CA -0.027 55.971 56.048 -0.082 0.000 1.420 184 H CB -0.906 28.835 29.762 -0.035 0.000 4.585 184 H HN 0.650 nan 8.280 nan 0.000 0.694 185 L N 0.110 121.347 121.223 0.023 0.000 2.609 185 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 185 L C 0.582 177.398 176.870 -0.090 0.000 1.064 185 L CA -0.080 54.728 54.840 -0.052 0.000 0.873 185 L CB 0.306 42.330 42.059 -0.057 0.000 1.139 185 L HN 0.286 nan 8.230 nan 0.000 0.490 186 D N 1.253 121.614 120.400 -0.065 0.000 2.554 186 D HA -0.089 4.551 4.640 -0.000 0.000 0.251 186 D C 0.585 176.763 176.300 -0.203 0.000 1.213 186 D CA 1.008 54.938 54.000 -0.117 0.000 0.900 186 D CB 0.345 41.084 40.800 -0.101 0.000 1.135 186 D HN 0.131 nan 8.370 nan 0.000 0.522 187 D N 1.716 121.971 120.400 -0.242 0.000 2.880 187 D HA -0.251 4.388 4.640 -0.000 0.000 0.198 187 D C 1.101 177.244 176.300 -0.263 0.000 1.059 187 D CA 1.404 55.203 54.000 -0.336 0.000 1.019 187 D CB -0.415 39.971 40.800 -0.689 0.000 1.112 187 D HN 0.515 nan 8.370 nan 0.000 0.424 188 K N -0.103 120.172 120.400 -0.210 0.000 2.211 188 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 188 K C 1.987 178.519 176.600 -0.113 0.000 1.047 188 K CA 1.243 57.436 56.287 -0.157 0.000 0.935 188 K CB 0.047 32.452 32.500 -0.159 0.000 0.728 188 K HN 0.162 nan 8.250 nan 0.000 0.452 189 V N 0.578 120.432 119.914 -0.099 0.000 2.295 189 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 189 V C 1.958 178.025 176.094 -0.045 0.000 1.049 189 V CA 2.003 64.266 62.300 -0.062 0.000 1.024 189 V CB -0.261 31.531 31.823 -0.051 0.000 0.648 189 V HN 0.284 nan 8.190 nan 0.000 0.447 190 S N -0.411 115.256 115.700 -0.054 0.000 2.402 190 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 190 S C 1.979 176.571 174.600 -0.014 0.000 1.021 190 S CA 1.251 59.438 58.200 -0.020 0.000 0.974 190 S CB -0.088 63.103 63.200 -0.015 0.000 0.800 190 S HN 0.392 nan 8.310 nan 0.000 0.484 191 V N 2.250 122.135 119.914 -0.048 0.000 2.287 191 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 191 V C 2.715 178.788 176.094 -0.036 0.000 1.053 191 V CA 1.837 64.113 62.300 -0.040 0.000 1.027 191 V CB -1.279 30.502 31.823 -0.071 0.000 0.646 191 V HN 0.555 nan 8.190 nan 0.000 0.447 192 A N -0.253 122.540 122.820 -0.044 0.000 1.902 192 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 192 A C 2.179 179.772 177.584 0.015 0.000 1.181 192 A CA 1.931 53.952 52.037 -0.028 0.000 0.623 192 A CB -0.575 18.408 19.000 -0.028 0.000 0.818 192 A HN 0.487 nan 8.150 nan 0.000 0.443 193 I N -0.125 120.457 120.570 0.020 0.000 2.068 193 I HA -0.339 3.831 4.170 -0.000 0.000 0.238 193 I C 2.481 178.626 176.117 0.047 0.000 1.046 193 I CA 1.695 63.020 61.300 0.043 0.000 1.306 193 I CB -0.372 37.659 38.000 0.052 0.000 1.023 193 I HN 0.321 nan 8.210 nan 0.000 0.399 194 L N -0.605 120.646 121.223 0.047 0.000 2.042 194 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 194 L C 2.572 179.405 176.870 -0.062 0.000 1.076 194 L CA 1.042 55.897 54.840 0.025 0.000 0.749 194 L CB -0.595 41.522 42.059 0.097 0.000 0.893 194 L HN 0.287 nan 8.230 nan 0.000 0.432 195 L N -0.211 121.014 121.223 0.002 0.000 2.017 195 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 195 L C 2.644 179.654 176.870 0.234 0.000 1.073 195 L CA 1.782 56.670 54.840 0.080 0.000 0.745 195 L CB -0.766 41.301 42.059 0.013 0.000 0.894 195 L HN 0.127 nan 8.230 nan 0.000 0.432 196 K N -0.663 119.831 120.400 0.157 0.000 2.031 196 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 196 K C 2.128 178.750 176.600 0.037 0.000 1.049 196 K CA 1.055 57.428 56.287 0.144 0.000 0.939 196 K CB -0.854 31.712 32.500 0.109 0.000 0.717 196 K HN 0.278 nan 8.250 nan 0.000 0.438 197 L N 1.254 122.489 121.223 0.020 0.000 2.137 197 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 197 L C 2.090 178.916 176.870 -0.073 0.000 1.085 197 L CA 1.265 56.109 54.840 0.005 0.000 0.760 197 L CB -0.203 41.886 42.059 0.051 0.000 0.893 197 L HN 0.085 nan 8.230 nan 0.000 0.434 198 I N -0.459 120.020 120.570 -0.150 0.000 2.252 198 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 198 I C 2.580 178.575 176.117 -0.203 0.000 1.102 198 I CA 0.890 62.069 61.300 -0.202 0.000 1.385 198 I CB -0.416 37.478 38.000 -0.176 0.000 1.064 198 I HN 0.207 nan 8.210 nan 0.000 0.414 199 K N 0.983 121.191 120.400 -0.320 0.000 2.026 199 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 199 K C 2.180 178.563 176.600 -0.363 0.000 1.048 199 K CA 1.360 57.246 56.287 -0.668 0.000 0.929 199 K CB -0.389 31.710 32.500 -0.668 0.000 0.713 199 K HN 0.198 nan 8.250 nan 0.000 0.439 200 R N 0.551 120.928 120.500 -0.204 0.000 2.112 200 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 200 R C 2.402 178.660 176.300 -0.070 0.000 1.137 200 R CA 1.911 57.939 56.100 -0.119 0.000 0.944 200 R CB -0.399 29.872 30.300 -0.049 0.000 0.857 200 R HN 0.150 nan 8.270 nan 0.000 0.435 201 L N -0.012 121.181 121.223 -0.050 0.000 2.141 201 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 201 L C 2.775 179.599 176.870 -0.077 0.000 1.094 201 L CA 1.399 56.221 54.840 -0.031 0.000 0.763 201 L CB -0.603 41.437 42.059 -0.030 0.000 0.908 201 L HN 0.346 nan 8.230 nan 0.000 0.437 202 Q N 0.462 120.177 119.800 -0.142 0.000 2.046 202 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 202 Q C 1.691 177.598 176.000 -0.155 0.000 0.975 202 Q CA 1.751 57.456 55.803 -0.163 0.000 0.836 202 Q CB 0.110 28.689 28.738 -0.265 0.000 0.896 202 Q HN 0.436 nan 8.270 nan 0.000 0.428 203 D N 0.514 120.804 120.400 -0.183 0.000 2.097 203 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 203 D C 1.761 178.004 176.300 -0.095 0.000 0.984 203 D CA 1.112 55.022 54.000 -0.150 0.000 0.826 203 D CB -0.117 40.583 40.800 -0.167 0.000 0.973 203 D HN 0.348 nan 8.370 nan 0.000 0.460 204 E N 0.564 120.720 120.200 -0.073 0.000 2.347 204 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 204 E C 0.205 176.786 176.600 -0.031 0.000 1.008 204 E CA 0.111 56.487 56.400 -0.040 0.000 0.852 204 E CB -0.391 29.305 29.700 -0.006 0.000 0.783 204 E HN 0.137 nan 8.360 nan 0.000 0.505 205 N N -0.037 118.638 118.700 -0.041 0.000 2.738 205 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 205 N C -0.718 174.776 175.510 -0.028 0.000 1.047 205 N CA 0.915 53.943 53.050 -0.038 0.000 0.707 205 N CB -1.700 36.765 38.487 -0.036 0.000 0.937 205 N HN 0.145 nan 8.380 nan 0.000 0.545 206 V N -2.625 117.275 119.914 -0.022 0.000 2.427 206 V HA 0.675 4.795 4.120 -0.000 0.000 0.286 206 V C 0.878 176.943 176.094 -0.049 0.000 1.034 206 V CA -0.556 61.729 62.300 -0.025 0.000 0.893 206 V CB 2.092 33.917 31.823 0.003 0.000 0.982 206 V HN 0.127 nan 8.190 nan 0.000 0.452 207 T N 6.524 121.041 114.554 -0.062 0.000 2.817 207 T HA 0.499 4.849 4.350 -0.000 0.000 0.293 207 T C 0.177 174.812 174.700 -0.108 0.000 0.964 207 T CA -0.189 61.864 62.100 -0.078 0.000 1.085 207 T CB 0.686 69.508 68.868 -0.076 0.000 0.921 207 T HN 0.632 nan 8.240 nan 0.000 0.502 208 L N 6.536 127.694 121.223 -0.109 0.000 2.490 208 L HA 0.126 4.466 4.340 -0.000 0.000 0.274 208 L C -0.743 176.005 176.870 -0.204 0.000 1.201 208 L CA -1.479 53.279 54.840 -0.138 0.000 0.869 208 L CB 0.519 42.521 42.059 -0.096 0.000 1.123 208 L HN 0.490 nan 8.230 nan 0.000 0.484 209 P HA -0.149 nan 4.420 nan 0.000 0.220 209 P C -0.585 176.215 177.300 -0.834 0.000 1.148 209 P CA 1.472 64.220 63.100 -0.586 0.000 0.803 209 P CB 0.142 31.427 31.700 -0.692 0.000 0.782 210 Y N -2.442 117.790 120.300 -0.113 0.000 2.544 210 Y HA 0.268 4.818 4.550 -0.000 0.000 0.342 210 Y C 0.511 176.305 175.900 -0.176 0.000 1.062 210 Y CA -1.109 56.929 58.100 -0.104 0.000 1.023 210 Y CB 0.822 39.229 38.460 -0.088 0.000 1.308 210 Y HN -0.471 nan 8.280 nan 0.000 0.457 211 T N 2.594 117.098 114.554 -0.083 0.000 2.831 211 T HA 0.173 4.523 4.350 -0.000 0.000 0.291 211 T C -0.170 174.244 174.700 -0.476 0.000 0.981 211 T CA 0.491 62.361 62.100 -0.384 0.000 1.174 211 T CB -0.201 68.223 68.868 -0.740 0.000 0.929 211 T HN 0.541 nan 8.240 nan 0.000 0.532 212 T N 4.810 119.069 114.554 -0.491 0.000 2.841 212 T HA 0.357 4.707 4.350 -0.000 0.000 0.283 212 T C -0.457 173.740 174.700 -0.838 0.000 1.000 212 T CA -0.810 60.941 62.100 -0.580 0.000 0.977 212 T CB 0.847 69.453 68.868 -0.435 0.000 0.979 212 T HN 0.533 nan 8.240 nan 0.000 0.446 213 H N 1.811 120.570 119.070 -0.518 0.000 2.472 213 H HA 0.418 4.974 4.556 -0.000 0.000 0.338 213 H C -1.037 173.899 175.328 -0.653 0.000 1.133 213 H CA -0.688 55.118 56.048 -0.402 0.000 1.216 213 H CB 1.142 30.776 29.762 -0.213 0.000 1.497 213 H HN 0.482 nan 8.280 nan 0.000 0.500 214 F N 2.639 122.633 119.950 0.073 0.000 2.382 214 F HA 0.145 4.672 4.527 -0.000 0.000 0.361 214 F C -0.067 175.750 175.800 0.028 0.000 1.109 214 F CA -0.869 57.153 58.000 0.037 0.000 1.031 214 F CB 1.074 40.099 39.000 0.042 0.000 1.234 214 F HN 0.227 nan 8.300 nan 0.000 0.445 215 L N 5.817 127.103 121.223 0.104 0.000 2.261 215 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 215 L C -0.485 176.435 176.870 0.083 0.000 1.059 215 L CA -0.357 54.517 54.840 0.056 0.000 0.816 215 L CB 0.107 42.148 42.059 -0.030 0.000 1.191 215 L HN 0.363 nan 8.230 nan 0.000 0.431 216 I N 4.994 125.613 120.570 0.082 0.000 2.243 216 I HA 0.150 4.320 4.170 -0.000 0.000 0.297 216 I C 0.795 176.955 176.117 0.072 0.000 1.161 216 I CA 0.013 61.356 61.300 0.071 0.000 1.298 216 I CB -0.422 37.605 38.000 0.046 0.000 1.475 216 I HN 0.733 nan 8.210 nan 0.000 0.561 217 S N 4.774 120.532 115.700 0.097 0.000 2.617 217 S HA 0.265 4.734 4.470 -0.000 0.000 0.269 217 S C 0.649 175.316 174.600 0.112 0.000 1.292 217 S CA -0.527 57.733 58.200 0.099 0.000 1.010 217 S CB 0.918 64.185 63.200 0.111 0.000 0.944 217 S HN 0.756 nan 8.310 nan 0.000 0.536 218 N N 0.321 119.071 118.700 0.083 0.000 2.238 218 N HA 0.238 4.978 4.740 -0.000 0.000 0.235 218 N C -0.146 175.403 175.510 0.065 0.000 1.209 218 N CA -0.734 52.360 53.050 0.074 0.000 0.879 218 N CB 0.013 38.525 38.487 0.042 0.000 1.136 218 N HN 0.706 nan 8.380 nan 0.000 0.517 219 N N -0.219 118.510 118.700 0.049 0.000 2.142 219 N HA 0.061 4.801 4.740 -0.000 0.000 0.233 219 N C -0.626 174.837 175.510 -0.079 0.000 1.335 219 N CA -0.218 52.841 53.050 0.014 0.000 0.837 219 N CB 0.616 39.120 38.487 0.029 0.000 1.238 219 N HN 0.053 nan 8.380 nan 0.000 0.501 231 P HA 0.025 nan 4.420 nan 0.000 0.263 231 P C 0.290 177.547 177.300 -0.071 0.000 1.162 231 P CA 0.269 63.294 63.100 -0.126 0.000 0.758 231 P CB 0.543 32.127 31.700 -0.193 0.000 0.773 232 E N 1.812 121.993 120.200 -0.032 0.000 2.209 232 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 232 E C 1.154 177.715 176.600 -0.065 0.000 0.993 232 E CA 1.110 57.501 56.400 -0.015 0.000 0.819 232 E CB -0.196 29.505 29.700 0.001 0.000 0.745 232 E HN 0.618 nan 8.360 nan 0.000 0.477 233 E N 1.003 121.108 120.200 -0.158 0.000 2.465 233 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 233 E C -0.115 176.353 176.600 -0.220 0.000 1.053 233 E CA 0.122 56.364 56.400 -0.264 0.000 0.869 233 E CB -0.087 29.299 29.700 -0.523 0.000 0.977 233 E HN -0.051 nan 8.360 nan 0.000 0.483 234 T N 1.796 116.292 114.554 -0.097 0.000 2.765 234 T HA 0.098 4.448 4.350 -0.000 0.000 0.284 234 T C 1.287 175.964 174.700 -0.037 0.000 0.946 234 T CA -0.060 62.031 62.100 -0.015 0.000 1.185 234 T CB 1.336 70.191 68.868 -0.023 0.000 0.887 234 T HN -0.047 nan 8.240 nan 0.000 0.532 235 V N 2.674 122.555 119.914 -0.056 0.000 2.825 235 V HA 0.115 4.235 4.120 -0.000 0.000 0.246 235 V C 1.014 177.061 176.094 -0.078 0.000 1.068 235 V CA 0.805 63.053 62.300 -0.088 0.000 1.088 235 V CB -0.366 31.373 31.823 -0.140 0.000 0.733 235 V HN 0.934 nan 8.190 nan 0.000 0.468 236 E N -0.776 119.405 120.200 -0.031 0.000 2.383 236 E HA 0.515 4.865 4.350 -0.000 0.000 0.275 236 E C -1.786 174.906 176.600 0.154 0.000 0.918 236 E CA -0.849 55.571 56.400 0.032 0.000 0.764 236 E CB 2.362 32.070 29.700 0.013 0.000 1.252 236 E HN 0.028 nan 8.360 nan 0.000 0.449 237 Y N 1.849 122.174 120.300 0.041 0.000 2.315 237 Y HA 0.442 4.992 4.550 -0.000 0.000 0.324 237 Y C -2.176 173.764 175.900 0.067 0.000 1.062 237 Y CA -1.263 56.879 58.100 0.070 0.000 1.159 237 Y CB 1.586 40.119 38.460 0.122 0.000 1.145 237 Y HN 0.633 nan 8.280 nan 0.000 0.442 238 L N 6.355 127.697 121.223 0.198 0.000 2.294 238 L HA 0.916 5.256 4.340 -0.000 0.000 0.283 238 L C -0.757 176.181 176.870 0.113 0.000 1.015 238 L CA -0.416 54.479 54.840 0.092 0.000 0.831 238 L CB 1.050 43.015 42.059 -0.157 0.000 1.217 238 L HN 0.734 nan 8.230 nan 0.000 0.420 239 A N 4.983 127.917 122.820 0.190 0.000 2.366 239 A HA 0.607 4.927 4.320 -0.000 0.000 0.272 239 A C -0.549 177.085 177.584 0.083 0.000 1.135 239 A CA -0.442 51.698 52.037 0.172 0.000 0.804 239 A CB 0.506 19.640 19.000 0.223 0.000 1.064 239 A HN 0.562 nan 8.150 nan 0.000 0.499 240 V N 4.203 124.171 119.914 0.089 0.000 2.294 240 V HA 0.447 4.567 4.120 -0.000 0.000 0.272 240 V C -0.343 175.795 176.094 0.073 0.000 1.027 240 V CA -0.182 62.160 62.300 0.070 0.000 0.823 240 V CB 0.412 32.278 31.823 0.073 0.000 1.030 240 V HN 1.008 nan 8.190 nan 0.000 0.457 244 A N -0.774 122.046 122.820 -0.000 0.000 2.262 244 A HA 0.788 5.108 4.320 -0.000 0.000 0.273 244 A C 1.189 178.910 177.584 0.230 0.000 1.202 244 A CA 0.572 52.716 52.037 0.179 0.000 0.811 244 A CB 0.103 19.323 19.000 0.367 0.000 1.159 244 A HN 1.782 nan 8.150 nan 0.000 0.505 245 L N -4.510 116.848 121.223 0.225 0.000 3.927 245 L HA 0.507 4.847 4.340 -0.000 0.000 0.374 245 L C 1.153 178.084 176.870 0.101 0.000 1.168 245 L CA 0.316 55.237 54.840 0.136 0.000 1.318 245 L CB -0.446 41.706 42.059 0.153 0.000 1.640 245 L HN 1.483 nan 8.230 nan 0.000 0.634 246 G N 1.953 110.873 108.800 0.201 0.000 2.353 246 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.258 246 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.258 246 G C 0.580 175.548 174.900 0.113 0.000 1.013 246 G CA 1.300 46.515 45.100 0.192 0.000 0.622 246 G HN 0.688 nan 8.290 nan 0.000 0.535 247 D N -0.214 120.237 120.400 0.084 0.000 2.323 247 D HA 0.473 5.113 4.640 -0.000 0.000 0.218 247 D C 1.391 177.731 176.300 0.066 0.000 0.973 247 D CA 1.573 55.612 54.000 0.064 0.000 0.890 247 D CB -0.102 40.726 40.800 0.047 0.000 1.011 247 D HN 1.815 nan 8.370 nan 0.000 0.499 253 E N 1.624 121.688 120.200 -0.227 0.000 2.403 253 E HA 0.052 4.402 4.350 -0.000 0.000 0.187 253 E C 0.087 176.345 176.600 -0.570 0.000 1.073 253 E CA 0.231 56.380 56.400 -0.419 0.000 0.888 253 E CB 0.277 29.688 29.700 -0.480 0.000 1.035 253 E HN 0.483 nan 8.360 nan 0.000 0.471 254 Y N -0.270 120.123 120.300 0.155 0.000 2.675 254 Y HA 0.164 4.714 4.550 -0.000 0.000 0.248 254 Y C 0.592 176.631 175.900 0.232 0.000 1.161 254 Y CA -0.529 57.677 58.100 0.178 0.000 1.203 254 Y CB 0.722 39.244 38.460 0.103 0.000 1.262 254 Y HN -0.068 nan 8.280 nan 0.000 0.544 255 T N -3.422 111.291 114.554 0.266 0.000 2.841 255 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 255 T C -1.023 173.794 174.700 0.195 0.000 1.166 255 T CA -0.960 61.274 62.100 0.223 0.000 1.007 255 T CB 1.659 70.587 68.868 0.100 0.000 1.253 255 T HN -0.161 nan 8.240 nan 0.000 0.511 256 V N 1.683 121.716 119.914 0.197 0.000 2.488 256 V HA 0.544 4.663 4.120 -0.000 0.000 0.277 256 V C 0.319 176.519 176.094 0.176 0.000 1.046 256 V CA -0.101 62.309 62.300 0.183 0.000 0.986 256 V CB 1.032 32.965 31.823 0.184 0.000 0.989 256 V HN 1.096 nan 8.190 nan 0.000 0.475 257 S N 7.251 123.054 115.700 0.171 0.000 2.411 257 S HA 0.524 4.994 4.470 -0.000 0.000 0.294 257 S C -0.407 174.293 174.600 0.167 0.000 1.115 257 S CA -0.616 57.702 58.200 0.197 0.000 1.071 257 S CB -0.027 63.337 63.200 0.273 0.000 0.967 257 S HN 0.616 nan 8.310 nan 0.000 0.488 258 I N 4.934 125.573 120.570 0.115 0.000 2.304 258 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 258 I C 0.391 176.478 176.117 -0.050 0.000 1.018 258 I CA -0.451 60.868 61.300 0.030 0.000 1.260 258 I CB 0.886 38.901 38.000 0.025 0.000 1.390 258 I HN 0.563 nan 8.210 nan 0.000 0.475 259 C N 5.866 125.081 119.300 -0.142 0.000 2.415 259 C HA 0.580 5.040 4.460 -0.000 0.000 0.369 259 C C 1.538 176.490 174.990 -0.063 0.000 1.279 259 C CA -0.292 58.552 59.018 -0.291 0.000 1.886 259 C CB 0.014 27.540 27.740 -0.357 0.000 2.468 259 C HN 0.941 nan 8.230 nan 0.000 0.553 260 A N 4.949 127.754 122.820 -0.025 0.000 2.169 260 A HA 0.325 4.645 4.320 -0.000 0.000 0.210 260 A C 0.692 178.364 177.584 0.147 0.000 1.168 260 A CA 0.598 52.691 52.037 0.094 0.000 0.813 260 A CB 0.065 19.090 19.000 0.040 0.000 0.861 260 A HN 0.845 nan 8.150 nan 0.000 0.481 261 K N -0.109 120.351 120.400 0.100 0.000 2.639 261 K HA 0.316 4.636 4.320 -0.000 0.000 0.279 261 K C -2.497 174.102 176.600 -0.003 0.000 0.976 261 K CA 0.024 56.311 56.287 -0.001 0.000 0.861 261 K CB 1.210 33.672 32.500 -0.064 0.000 1.436 261 K HN 0.246 nan 8.250 nan 0.000 0.400 262 D N -0.557 119.818 120.400 -0.042 0.000 2.867 262 D HA 0.160 4.800 4.640 -0.000 0.000 0.308 262 D C 0.509 176.794 176.300 -0.025 0.000 1.202 262 D CA -0.085 53.937 54.000 0.037 0.000 1.035 262 D CB 0.368 41.286 40.800 0.196 0.000 1.427 262 D HN 0.345 nan 8.370 nan 0.000 0.570 263 S N -1.294 114.412 115.700 0.010 0.000 2.595 263 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 263 S C 1.277 175.857 174.600 -0.033 0.000 0.974 263 S CA 0.887 59.081 58.200 -0.011 0.000 0.942 263 S CB -0.868 62.347 63.200 0.025 0.000 0.766 263 S HN 0.572 nan 8.310 nan 0.000 0.536 264 S N -0.294 115.369 115.700 -0.062 0.000 2.539 264 S HA 0.609 5.079 4.470 -0.000 0.000 0.221 264 S C 0.896 175.413 174.600 -0.138 0.000 0.987 264 S CA 0.020 58.166 58.200 -0.090 0.000 0.929 264 S CB 0.147 63.292 63.200 -0.091 0.000 0.832 264 S HN 1.305 nan 8.310 nan 0.000 0.492 265 G N 1.136 109.835 108.800 -0.169 0.000 2.354 265 G HA2 0.217 4.177 3.960 -0.000 0.000 0.582 265 G HA3 0.217 4.177 3.960 -0.000 0.000 0.582 265 G C -3.592 171.150 174.900 -0.264 0.000 1.316 265 G CA -0.981 44.012 45.100 -0.177 0.000 0.995 265 G HN 0.143 nan 8.290 nan 0.000 0.573 266 P HA 0.388 nan 4.420 nan 0.000 0.268 266 P C -0.488 176.696 177.300 -0.193 0.000 1.205 266 P CA 0.060 63.064 63.100 -0.160 0.000 0.771 266 P CB 0.210 31.836 31.700 -0.123 0.000 0.858 267 Y N 0.297 120.617 120.300 0.033 0.000 2.300 267 Y HA 0.084 4.634 4.550 -0.000 0.000 0.328 267 Y C 1.761 177.747 175.900 0.143 0.000 1.270 267 Y CA -0.081 58.081 58.100 0.103 0.000 1.352 267 Y CB 0.353 38.868 38.460 0.092 0.000 1.286 267 Y HN 0.418 nan 8.280 nan 0.000 0.536 268 H N 3.533 122.789 119.070 0.311 0.000 3.187 268 H HA -0.169 4.387 4.556 -0.000 0.000 0.286 268 H C 0.506 175.979 175.328 0.241 0.000 0.944 268 H CA 0.804 56.969 56.048 0.196 0.000 1.429 268 H CB 0.023 29.859 29.762 0.124 0.000 1.483 268 H HN 0.954 nan 8.280 nan 0.000 0.555 269 Y N 4.620 124.743 120.300 -0.294 0.000 2.030 269 Y HA -0.341 4.209 4.550 -0.000 0.000 0.274 269 Y C 2.328 178.193 175.900 -0.058 0.000 1.153 269 Y CA 1.471 59.481 58.100 -0.151 0.000 1.115 269 Y CB -0.096 38.258 38.460 -0.177 0.000 0.969 269 Y HN 0.776 nan 8.280 nan 0.000 0.488 270 A N -0.050 122.679 122.820 -0.151 0.000 1.940 270 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 270 A C 2.034 179.690 177.584 0.121 0.000 1.176 270 A CA 1.754 53.750 52.037 -0.068 0.000 0.631 270 A CB -1.089 17.936 19.000 0.041 0.000 0.814 270 A HN 0.568 nan 8.150 nan 0.000 0.446 271 L N -0.205 121.238 121.223 0.368 0.000 2.141 271 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 271 L C 2.395 179.382 176.870 0.195 0.000 1.094 271 L CA 2.194 57.199 54.840 0.275 0.000 0.763 271 L CB -0.592 41.616 42.059 0.249 0.000 0.908 271 L HN 0.488 nan 8.230 nan 0.000 0.437 272 R N -0.527 120.075 120.500 0.170 0.000 2.073 272 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 272 R C 2.248 178.572 176.300 0.040 0.000 1.120 272 R CA 1.288 57.448 56.100 0.099 0.000 0.967 272 R CB -0.089 30.309 30.300 0.164 0.000 0.862 272 R HN 0.331 nan 8.270 nan 0.000 0.436 273 K N -0.589 119.811 120.400 0.001 0.000 2.097 273 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 273 K C 2.075 178.678 176.600 0.005 0.000 1.049 273 K CA 1.477 57.724 56.287 -0.066 0.000 0.933 273 K CB -0.391 31.976 32.500 -0.222 0.000 0.717 273 K HN 0.448 nan 8.250 nan 0.000 0.442 274 H N 0.924 119.966 119.070 -0.045 0.000 2.289 274 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 274 H C 2.131 177.444 175.328 -0.024 0.000 1.091 274 H CA 1.521 57.562 56.048 -0.012 0.000 1.274 274 H CB 0.052 29.843 29.762 0.048 0.000 1.364 274 H HN 0.086 nan 8.280 nan 0.000 0.490 275 L N 0.072 121.252 121.223 -0.072 0.000 2.083 275 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 275 L C 2.810 179.528 176.870 -0.253 0.000 1.083 275 L CA 0.645 55.375 54.840 -0.184 0.000 0.752 275 L CB -0.208 41.771 42.059 -0.132 0.000 0.899 275 L HN 0.156 nan 8.230 nan 0.000 0.433 276 V N -0.642 119.118 119.914 -0.257 0.000 2.295 276 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 276 V C 2.569 178.440 176.094 -0.371 0.000 1.049 276 V CA 1.592 63.624 62.300 -0.447 0.000 1.024 276 V CB -0.409 31.237 31.823 -0.295 0.000 0.648 276 V HN 0.393 nan 8.190 nan 0.000 0.447 277 E N -0.003 120.077 120.200 -0.201 0.000 2.085 277 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 277 E C 2.199 178.698 176.600 -0.169 0.000 0.994 277 E CA 1.169 57.486 56.400 -0.138 0.000 0.801 277 E CB -0.447 29.224 29.700 -0.049 0.000 0.743 277 E HN 0.505 nan 8.360 nan 0.000 0.453 278 L N 0.121 121.208 121.223 -0.227 0.000 1.990 278 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 278 L C 2.459 179.234 176.870 -0.158 0.000 1.072 278 L CA 1.576 56.291 54.840 -0.208 0.000 0.755 278 L CB -0.504 41.403 42.059 -0.254 0.000 0.889 278 L HN 0.105 nan 8.230 nan 0.000 0.432 279 A N -0.499 122.197 122.820 -0.206 0.000 1.898 279 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 279 A C 2.295 179.807 177.584 -0.120 0.000 1.181 279 A CA 1.605 53.549 52.037 -0.155 0.000 0.620 279 A CB -0.378 18.463 19.000 -0.264 0.000 0.819 279 A HN 0.299 nan 8.150 nan 0.000 0.442 280 K N -0.755 119.541 120.400 -0.175 0.000 2.020 280 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 280 K C 2.161 178.650 176.600 -0.184 0.000 1.050 280 K CA 2.044 58.286 56.287 -0.074 0.000 0.929 280 K CB -0.636 31.837 32.500 -0.044 0.000 0.714 280 K HN 0.540 nan 8.250 nan 0.000 0.443 281 T N 1.504 115.942 114.554 -0.195 0.000 2.699 281 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 281 T C 1.342 175.787 174.700 -0.425 0.000 1.036 281 T CA 1.373 63.315 62.100 -0.262 0.000 1.147 281 T CB -0.238 68.550 68.868 -0.134 0.000 0.862 281 T HN 0.294 nan 8.240 nan 0.000 0.446 282 N N 0.599 119.159 118.700 -0.234 0.000 2.383 282 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 282 N C -0.592 174.913 175.510 -0.008 0.000 1.141 282 N CA 0.122 53.112 53.050 -0.099 0.000 0.851 282 N CB 0.039 38.540 38.487 0.023 0.000 0.976 282 N HN 0.527 nan 8.380 nan 0.000 0.465 283 H N -0.615 118.493 119.070 0.063 0.000 2.839 283 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 283 H C -0.082 175.291 175.328 0.075 0.000 1.224 283 H CA 0.572 56.662 56.048 0.070 0.000 1.144 283 H CB -2.099 27.700 29.762 0.062 0.000 1.372 283 H HN 0.326 nan 8.280 nan 0.000 0.408 284 I N 1.314 121.961 120.570 0.128 0.000 2.365 284 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 284 I C 0.883 176.998 176.117 -0.003 0.000 1.004 284 I CA -0.215 61.139 61.300 0.089 0.000 1.311 284 I CB 1.132 39.203 38.000 0.119 0.000 1.401 284 I HN -0.021 nan 8.210 nan 0.000 0.491 285 E N 6.127 126.069 120.200 -0.431 0.000 2.265 285 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 285 E C -1.171 175.346 176.600 -0.139 0.000 1.067 285 E CA 0.248 56.424 56.400 -0.374 0.000 0.900 285 E CB 0.276 29.623 29.700 -0.588 0.000 1.017 285 E HN 0.345 nan 8.360 nan 0.000 0.431 286 Y N 0.701 120.940 120.300 -0.102 0.000 2.605 286 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 286 Y C -0.650 175.253 175.900 0.006 0.000 1.036 286 Y CA -1.336 56.748 58.100 -0.027 0.000 1.065 286 Y CB 1.495 39.946 38.460 -0.015 0.000 1.288 286 Y HN 0.076 nan 8.280 nan 0.000 0.481 287 K N 1.719 122.180 120.400 0.102 0.000 2.427 287 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 287 K C -1.716 175.001 176.600 0.197 0.000 0.931 287 K CA -1.102 55.213 56.287 0.046 0.000 0.793 287 K CB 2.980 35.499 32.500 0.032 0.000 1.211 287 K HN 0.621 nan 8.250 nan 0.000 0.426 288 V N 3.200 123.223 119.914 0.183 0.000 2.461 288 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 288 V C -0.058 176.062 176.094 0.043 0.000 1.047 288 V CA -0.122 62.257 62.300 0.131 0.000 0.955 288 V CB 1.077 32.987 31.823 0.144 0.000 0.988 288 V HN 0.701 nan 8.190 nan 0.000 0.471 289 D N 3.432 123.811 120.400 -0.035 0.000 2.450 289 D HA 0.613 5.253 4.640 -0.000 0.000 0.238 289 D C -0.741 175.412 176.300 -0.244 0.000 1.020 289 D CA -0.368 53.566 54.000 -0.111 0.000 1.010 289 D CB 2.724 43.461 40.800 -0.107 0.000 1.342 289 D HN 0.299 nan 8.370 nan 0.000 0.530 290 I N 1.997 122.448 120.570 -0.198 0.000 2.439 290 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 290 I C -1.088 174.973 176.117 -0.094 0.000 1.021 290 I CA -0.794 60.393 61.300 -0.189 0.000 1.091 290 I CB 1.207 39.157 38.000 -0.085 0.000 1.242 290 I HN 0.150 nan 8.210 nan 0.000 0.439 291 Y N 7.175 127.489 120.300 0.023 0.000 2.504 291 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 291 Y C -1.836 174.005 175.900 -0.098 0.000 0.974 291 Y CA -3.230 54.866 58.100 -0.007 0.000 1.232 291 Y CB 0.119 38.626 38.460 0.078 0.000 1.108 291 Y HN 0.404 nan 8.280 nan 0.000 0.509 292 P HA -0.023 nan 4.420 nan 0.000 0.237 292 P C 0.217 177.295 177.300 -0.370 0.000 1.178 292 P CA 1.397 64.276 63.100 -0.368 0.000 0.766 292 P CB 0.134 31.454 31.700 -0.632 0.000 0.876 293 Y N -2.517 117.855 120.300 0.120 0.000 2.594 293 Y HA 0.186 4.736 4.550 -0.000 0.000 0.283 293 Y C 2.400 178.351 175.900 0.086 0.000 1.140 293 Y CA -0.351 57.795 58.100 0.076 0.000 1.261 293 Y CB -0.728 37.768 38.460 0.061 0.000 1.358 293 Y HN -0.200 nan 8.280 nan 0.000 0.513 304 A N 0.857 123.683 122.820 0.009 0.000 1.941 304 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 304 A C 1.836 179.445 177.584 0.042 0.000 1.407 304 A CA 2.069 54.108 52.037 0.005 0.000 0.766 304 A CB -1.207 17.782 19.000 -0.020 0.000 0.838 304 A HN 1.640 nan 8.150 nan 0.000 0.482 305 G N -1.731 107.059 108.800 -0.017 0.000 3.005 305 G HA2 0.521 4.481 3.960 -0.000 0.000 0.342 305 G HA3 0.521 4.481 3.960 -0.000 0.000 0.342 305 G C -0.880 173.939 174.900 -0.135 0.000 1.101 305 G CA -0.301 44.768 45.100 -0.053 0.000 1.225 305 G HN 0.253 nan 8.290 nan 0.000 0.462 306 F N 1.089 121.066 119.950 0.044 0.000 2.630 306 F HA 0.171 4.698 4.527 -0.000 0.000 0.325 306 F C -0.604 175.216 175.800 0.032 0.000 1.184 306 F CA -1.155 56.874 58.000 0.048 0.000 1.011 306 F CB 2.642 41.690 39.000 0.079 0.000 1.268 306 F HN 0.341 nan 8.300 nan 0.000 0.480 307 D N 4.456 124.996 120.400 0.232 0.000 2.541 307 D HA 0.316 4.956 4.640 -0.000 0.000 0.231 307 D C -0.782 175.540 176.300 0.038 0.000 1.163 307 D CA 0.353 54.410 54.000 0.095 0.000 1.077 307 D CB 0.243 41.078 40.800 0.060 0.000 1.110 307 D HN 0.286 nan 8.370 nan 0.000 0.499 308 V N -0.455 119.438 119.914 -0.034 0.000 3.114 308 V HA 0.586 4.705 4.120 -0.000 0.000 0.308 308 V C -0.836 175.048 176.094 -0.350 0.000 1.168 308 V CA -1.218 61.014 62.300 -0.112 0.000 1.015 308 V CB 2.000 33.833 31.823 0.017 0.000 1.050 308 V HN 0.084 nan 8.190 nan 0.000 0.433 309 K N 2.741 122.958 120.400 -0.305 0.000 2.227 309 K HA 0.543 4.863 4.320 -0.000 0.000 0.280 309 K C -1.012 175.471 176.600 -0.195 0.000 1.041 309 K CA -0.539 55.497 56.287 -0.419 0.000 0.905 309 K CB 0.532 32.667 32.500 -0.608 0.000 1.068 309 K HN 0.774 nan 8.250 nan 0.000 0.470 310 H N 1.044 120.179 119.070 0.109 0.000 2.467 310 H HA 0.527 5.083 4.556 -0.000 0.000 0.326 310 H C -0.419 175.049 175.328 0.233 0.000 1.094 310 H CA -0.670 55.491 56.048 0.189 0.000 1.253 310 H CB 1.749 31.683 29.762 0.287 0.000 1.439 310 H HN 0.764 nan 8.280 nan 0.000 0.479 311 A N 3.330 126.259 122.820 0.180 0.000 2.527 311 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 311 A C -1.341 176.027 177.584 -0.359 0.000 1.117 311 A CA -0.778 51.185 52.037 -0.123 0.000 0.723 311 A CB 2.046 20.984 19.000 -0.104 0.000 1.313 311 A HN 0.616 nan 8.150 nan 0.000 0.411 312 L N 2.446 123.316 121.223 -0.588 0.000 2.476 312 L HA 0.722 5.062 4.340 -0.000 0.000 0.269 312 L C -1.390 175.369 176.870 -0.185 0.000 0.965 312 L CA -0.648 53.962 54.840 -0.385 0.000 0.845 312 L CB 1.313 43.032 42.059 -0.566 0.000 1.259 312 L HN 0.906 nan 8.230 nan 0.000 0.403 313 I N 1.164 121.697 120.570 -0.061 0.000 3.206 313 I HA 1.050 5.220 4.170 -0.000 0.000 0.313 313 I C -0.372 175.791 176.117 0.077 0.000 1.103 313 I CA -0.728 60.585 61.300 0.021 0.000 0.985 313 I CB 2.510 40.502 38.000 -0.013 0.000 1.240 313 I HN 0.607 nan 8.210 nan 0.000 0.464 314 G N 0.846 109.709 108.800 0.106 0.000 2.368 314 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 314 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 314 G C -1.562 173.395 174.900 0.095 0.000 1.467 314 G CA -0.331 44.821 45.100 0.087 0.000 0.804 314 G HN 1.033 nan 8.290 nan 0.000 0.535 315 A N -0.649 122.209 122.820 0.062 0.000 2.366 315 A HA 0.711 5.031 4.320 -0.000 0.000 0.249 315 A C 1.047 178.659 177.584 0.047 0.000 1.084 315 A CA 0.500 52.574 52.037 0.061 0.000 0.794 315 A CB 0.336 19.356 19.000 0.034 0.000 1.034 315 A HN 2.057 nan 8.150 nan 0.000 0.491 316 G N 0.128 108.959 108.800 0.051 0.000 2.360 316 G HA2 0.449 4.409 3.960 -0.000 0.000 0.279 316 G HA3 0.449 4.409 3.960 -0.000 0.000 0.279 316 G C -0.475 174.420 174.900 -0.009 0.000 1.189 316 G CA -0.047 45.073 45.100 0.034 0.000 0.941 316 G HN 0.591 nan 8.290 nan 0.000 0.445 317 I N 1.878 122.435 120.570 -0.023 0.000 2.460 317 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 317 I C -0.690 175.413 176.117 -0.023 0.000 0.989 317 I CA -1.585 59.691 61.300 -0.039 0.000 1.173 317 I CB 1.975 39.927 38.000 -0.079 0.000 1.338 317 I HN 0.412 nan 8.210 nan 0.000 0.456 318 D N 4.454 124.845 120.400 -0.016 0.000 2.256 318 D HA 0.228 4.868 4.640 -0.000 0.000 0.246 318 D C -0.211 176.096 176.300 0.011 0.000 1.042 318 D CA 0.231 54.233 54.000 0.004 0.000 0.841 318 D CB 1.557 42.357 40.800 -0.000 0.000 1.223 318 D HN 0.748 nan 8.370 nan 0.000 0.470 319 S N 2.401 118.120 115.700 0.031 0.000 3.336 319 S HA -0.220 4.250 4.470 -0.000 0.000 0.362 319 S C 0.080 174.671 174.600 -0.015 0.000 0.941 319 S CA 0.707 58.930 58.200 0.038 0.000 1.297 319 S CB -2.427 60.824 63.200 0.086 0.000 0.915 319 S HN 0.640 nan 8.310 nan 0.000 0.527 320 S N 0.972 116.648 115.700 -0.039 0.000 2.563 320 S HA 0.366 4.836 4.470 -0.000 0.000 0.284 320 S C 0.799 175.326 174.600 -0.121 0.000 1.331 320 S CA 0.864 58.978 58.200 -0.143 0.000 1.047 320 S CB -0.177 62.919 63.200 -0.172 0.000 0.859 320 S HN 1.412 nan 8.310 nan 0.000 0.514 321 H N -0.304 118.699 119.070 -0.113 0.000 4.515 321 H HA -0.234 4.322 4.556 -0.000 0.000 0.114 321 H C 1.001 176.144 175.328 -0.309 0.000 0.658 321 H CA 1.808 57.762 56.048 -0.157 0.000 1.231 321 H CB -1.870 27.841 29.762 -0.085 0.000 0.647 321 H HN 0.883 nan 8.280 nan 0.000 0.590 322 A N 0.453 123.098 122.820 -0.291 0.000 3.750 322 A HA 0.557 4.877 4.320 -0.000 0.000 0.188 322 A C -0.297 176.821 177.584 -0.777 0.000 1.870 322 A CA 0.175 51.754 52.037 -0.763 0.000 1.748 322 A CB -0.056 18.537 19.000 -0.678 0.000 1.266 322 A HN 0.133 nan 8.150 nan 0.000 0.382 323 F N 1.627 121.539 119.950 -0.065 0.000 2.334 323 F HA 0.395 4.922 4.527 -0.000 0.000 0.367 323 F C 0.107 175.874 175.800 -0.055 0.000 1.115 323 F CA -0.255 57.706 58.000 -0.065 0.000 1.116 323 F CB 0.714 39.676 39.000 -0.064 0.000 1.230 323 F HN 0.323 nan 8.300 nan 0.000 0.484 324 E N 3.516 123.743 120.200 0.046 0.000 2.249 324 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 324 E C -0.381 176.232 176.600 0.023 0.000 1.016 324 E CA -0.874 55.526 56.400 0.001 0.000 0.830 324 E CB 2.142 31.811 29.700 -0.051 0.000 1.081 324 E HN 0.534 nan 8.360 nan 0.000 0.395 325 R N 1.246 121.753 120.500 0.012 0.000 2.725 325 R HA 0.494 4.834 4.340 -0.000 0.000 0.277 325 R C -1.193 175.126 176.300 0.032 0.000 0.987 325 R CA -0.332 55.782 56.100 0.024 0.000 0.901 325 R CB 2.377 32.672 30.300 -0.008 0.000 1.207 325 R HN 0.562 nan 8.270 nan 0.000 0.463 326 T N 0.295 114.898 114.554 0.083 0.000 2.792 326 T HA 0.271 4.620 4.350 -0.000 0.000 0.303 326 T C -1.863 172.944 174.700 0.179 0.000 1.310 326 T CA -0.551 61.596 62.100 0.078 0.000 1.007 326 T CB 1.174 70.048 68.868 0.011 0.000 1.335 326 T HN 0.611 nan 8.240 nan 0.000 0.504 327 H N 1.621 120.662 119.070 -0.048 0.000 2.492 327 H HA 0.320 4.876 4.556 -0.000 0.000 0.345 327 H C 1.327 176.603 175.328 -0.088 0.000 1.136 327 H CA 0.054 56.025 56.048 -0.129 0.000 1.202 327 H CB 2.012 31.597 29.762 -0.296 0.000 1.524 327 H HN 0.968 nan 8.280 nan 0.000 0.506 328 E N 2.077 121.874 120.200 -0.671 0.000 2.169 328 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 328 E C 1.514 177.978 176.600 -0.225 0.000 1.016 328 E CA 2.175 58.326 56.400 -0.416 0.000 0.817 328 E CB -0.073 29.349 29.700 -0.465 0.000 0.736 328 E HN 0.595 nan 8.360 nan 0.000 0.462 329 S N 0.753 116.400 115.700 -0.089 0.000 2.359 329 S HA -0.276 4.194 4.470 -0.000 0.000 0.224 329 S C 2.262 176.869 174.600 0.011 0.000 1.035 329 S CA 1.467 59.697 58.200 0.051 0.000 1.018 329 S CB -0.721 62.682 63.200 0.339 0.000 0.876 329 S HN 0.355 nan 8.310 nan 0.000 0.448 330 S N 1.612 117.389 115.700 0.129 0.000 2.370 330 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 330 S C 1.811 176.461 174.600 0.082 0.000 1.033 330 S CA 1.335 59.622 58.200 0.144 0.000 1.011 330 S CB -0.744 62.510 63.200 0.089 0.000 0.852 330 S HN 0.586 nan 8.310 nan 0.000 0.457 331 I N 1.661 122.240 120.570 0.015 0.000 2.163 331 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 331 I C 2.784 178.909 176.117 0.012 0.000 1.085 331 I CA 1.230 62.535 61.300 0.009 0.000 1.347 331 I CB -0.575 37.412 38.000 -0.022 0.000 1.044 331 I HN 0.369 nan 8.210 nan 0.000 0.408 332 A N 0.245 123.036 122.820 -0.048 0.000 1.883 332 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 332 A C 2.232 179.792 177.584 -0.040 0.000 1.186 332 A CA 1.763 53.752 52.037 -0.080 0.000 0.624 332 A CB -0.902 17.982 19.000 -0.193 0.000 0.822 332 A HN 0.424 nan 8.150 nan 0.000 0.444 333 H N -0.334 118.788 119.070 0.087 0.000 2.326 333 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 333 H C 2.423 177.808 175.328 0.096 0.000 1.081 333 H CA 1.866 57.974 56.048 0.100 0.000 1.334 333 H CB -0.984 28.850 29.762 0.119 0.000 1.385 333 H HN 0.456 nan 8.280 nan 0.000 0.504 334 T N 1.063 115.739 114.554 0.203 0.000 2.635 334 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 334 T C 1.929 176.707 174.700 0.130 0.000 1.040 334 T CA 1.678 63.864 62.100 0.144 0.000 1.156 334 T CB -0.227 68.706 68.868 0.107 0.000 0.863 334 T HN 0.442 nan 8.240 nan 0.000 0.430 335 E N 0.569 120.834 120.200 0.108 0.000 2.086 335 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 335 E C 2.468 179.148 176.600 0.134 0.000 1.012 335 E CA 1.185 57.646 56.400 0.103 0.000 0.812 335 E CB -0.243 29.496 29.700 0.065 0.000 0.743 335 E HN 0.507 nan 8.360 nan 0.000 0.453 336 A N 0.799 123.699 122.820 0.133 0.000 1.902 336 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 336 A C 2.153 179.851 177.584 0.189 0.000 1.181 336 A CA 0.879 53.006 52.037 0.150 0.000 0.623 336 A CB -0.561 18.527 19.000 0.147 0.000 0.818 336 A HN 0.208 nan 8.150 nan 0.000 0.443 337 L N 0.034 121.356 121.223 0.164 0.000 1.989 337 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 337 L C 2.614 179.597 176.870 0.188 0.000 1.071 337 L CA 1.893 56.816 54.840 0.138 0.000 0.749 337 L CB -0.503 41.609 42.059 0.087 0.000 0.890 337 L HN 0.363 nan 8.230 nan 0.000 0.431 338 V N -1.441 118.589 119.914 0.194 0.000 2.332 338 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 338 V C 2.151 178.405 176.094 0.268 0.000 1.055 338 V CA 2.063 64.507 62.300 0.241 0.000 1.038 338 V CB -1.232 30.718 31.823 0.212 0.000 0.651 338 V HN 0.421 nan 8.190 nan 0.000 0.450 339 Y N 1.803 122.175 120.300 0.121 0.000 2.049 339 Y HA -0.203 4.347 4.550 -0.000 0.000 0.277 339 Y C 2.582 178.527 175.900 0.075 0.000 1.143 339 Y CA 2.043 60.192 58.100 0.082 0.000 1.115 339 Y CB -0.806 37.677 38.460 0.038 0.000 0.975 339 Y HN 0.130 nan 8.280 nan 0.000 0.487 340 A N -0.187 122.811 122.820 0.297 0.000 1.892 340 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 340 A C 2.205 179.815 177.584 0.043 0.000 1.188 340 A CA 1.953 54.090 52.037 0.166 0.000 0.631 340 A CB -1.813 17.285 19.000 0.164 0.000 0.822 340 A HN 0.805 nan 8.150 nan 0.000 0.447 341 Y N 0.199 120.490 120.300 -0.015 0.000 2.014 341 Y HA -0.118 4.432 4.550 -0.000 0.000 0.270 341 Y C 1.552 177.452 175.900 0.001 0.000 1.145 341 Y CA 1.791 59.877 58.100 -0.023 0.000 1.106 341 Y CB -0.744 37.717 38.460 0.003 0.000 0.968 341 Y HN 0.161 nan 8.280 nan 0.000 0.484 345 N N 0.414 119.215 118.700 0.169 0.000 2.513 345 N HA 0.408 5.148 4.740 -0.000 0.000 0.274 345 N C -0.063 175.480 175.510 0.056 0.000 1.189 345 N CA -0.453 52.749 53.050 0.252 0.000 0.975 345 N CB 0.461 39.034 38.487 0.143 0.000 1.157 345 N HN 0.581 nan 8.380 nan 0.000 0.465 346 L N 1.291 122.460 121.223 -0.089 0.000 2.516 346 L HA -0.042 4.298 4.340 -0.000 0.000 0.288 346 L C 0.768 177.513 176.870 -0.210 0.000 1.246 346 L CA -0.126 54.544 54.840 -0.284 0.000 0.844 346 L CB 0.160 41.969 42.059 -0.416 0.000 1.106 346 L HN 0.335 nan 8.230 nan 0.000 0.509 347 I N 2.186 122.624 120.570 -0.219 0.000 2.741 347 I HA -0.022 4.148 4.170 -0.000 0.000 0.288 347 I C 1.223 177.266 176.117 -0.123 0.000 1.192 347 I CA 0.472 61.652 61.300 -0.200 0.000 1.426 347 I CB -0.685 37.234 38.000 -0.136 0.000 1.367 347 I HN 0.830 nan 8.210 nan 0.000 0.563 348 E N 0.000 120.136 120.200 -0.107 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 348 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440