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 1hd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.528 177.584 -0.093 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 P HA 0.378 nan 4.420 nan 0.000 0.271 2 P C -0.124 177.111 177.300 -0.108 0.000 1.220 2 P CA 0.002 63.040 63.100 -0.104 0.000 0.768 2 P CB 0.379 32.033 31.700 -0.078 0.000 0.848 3 I N 3.183 123.662 120.570 -0.152 0.000 2.754 3 I HA 0.115 4.284 4.170 -0.001 0.000 0.285 3 I C 0.559 176.619 176.117 -0.094 0.000 1.166 3 I CA 0.179 61.398 61.300 -0.135 0.000 1.417 3 I CB 0.272 38.159 38.000 -0.188 0.000 1.382 3 I HN 0.434 nan 8.210 nan 0.000 0.588 4 K N 5.149 125.510 120.400 -0.065 0.000 2.509 4 K HA 0.470 4.789 4.320 -0.001 0.000 0.266 4 K C -1.368 175.215 176.600 -0.029 0.000 0.987 4 K CA -0.965 55.297 56.287 -0.042 0.000 0.868 4 K CB 1.447 33.926 32.500 -0.035 0.000 1.421 4 K HN 0.283 nan 8.250 nan 0.000 0.444 5 V N 1.423 121.327 119.914 -0.017 0.000 2.720 5 V HA 0.134 4.254 4.120 -0.001 0.000 0.307 5 V C 1.441 177.528 176.094 -0.012 0.000 1.071 5 V CA 2.125 64.418 62.300 -0.011 0.000 1.199 5 V CB 0.106 31.927 31.823 -0.003 0.000 0.900 5 V HN 1.144 nan 8.190 nan 0.000 0.494 6 G N 3.663 112.457 108.800 -0.011 0.000 2.258 6 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.233 6 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.233 6 G C -0.023 174.870 174.900 -0.011 0.000 1.006 6 G CA 0.059 45.153 45.100 -0.010 0.000 0.620 6 G HN 0.667 nan 8.290 nan 0.000 0.511 7 D N 1.363 121.753 120.400 -0.017 0.000 2.339 7 D HA 0.593 5.233 4.640 -0.001 0.000 0.245 7 D C 0.863 177.157 176.300 -0.009 0.000 1.115 7 D CA 0.715 54.704 54.000 -0.018 0.000 0.917 7 D CB 1.206 41.987 40.800 -0.031 0.000 1.192 7 D HN 0.723 nan 8.370 nan 0.000 0.428 8 A N 1.616 124.434 122.820 -0.002 0.000 2.388 8 A HA 0.251 4.571 4.320 -0.001 0.000 0.257 8 A C 0.324 177.923 177.584 0.025 0.000 1.095 8 A CA -0.447 51.597 52.037 0.013 0.000 0.791 8 A CB 0.079 19.089 19.000 0.016 0.000 1.029 8 A HN 0.624 nan 8.150 nan 0.000 0.489 9 I N 4.147 124.749 120.570 0.052 0.000 2.618 9 I HA 0.182 4.352 4.170 -0.001 0.000 0.284 9 I C -1.578 174.608 176.117 0.116 0.000 1.146 9 I CA -1.336 60.029 61.300 0.109 0.000 1.425 9 I CB 0.811 38.901 38.000 0.150 0.000 1.383 9 I HN 0.505 nan 8.210 nan 0.000 0.562 10 P HA 0.078 nan 4.420 nan 0.000 0.272 10 P C -1.003 176.372 177.300 0.124 0.000 1.223 10 P CA -0.488 62.662 63.100 0.084 0.000 0.784 10 P CB 0.899 32.616 31.700 0.028 0.000 0.923 11 A N 3.185 126.047 122.820 0.070 0.000 3.077 11 A HA 0.272 4.592 4.320 -0.001 0.000 0.255 11 A C 0.392 178.001 177.584 0.042 0.000 1.728 11 A CA -0.357 51.711 52.037 0.050 0.000 1.383 11 A CB -1.144 17.870 19.000 0.024 0.000 1.097 11 A HN 0.357 nan 8.150 nan 0.000 0.634 12 V N 1.108 121.073 119.914 0.085 0.000 2.498 12 V HA 0.121 4.241 4.120 -0.001 0.000 0.279 12 V C 0.612 176.692 176.094 -0.025 0.000 1.048 12 V CA -0.439 61.904 62.300 0.072 0.000 0.967 12 V CB 1.357 33.308 31.823 0.212 0.000 0.988 12 V HN 0.810 nan 8.190 nan 0.000 0.473 13 E N 3.945 124.091 120.200 -0.090 0.000 2.229 13 E HA 0.513 4.862 4.350 -0.001 0.000 0.283 13 E C -0.565 175.777 176.600 -0.429 0.000 1.030 13 E CA -0.394 55.855 56.400 -0.252 0.000 0.836 13 E CB 1.356 30.917 29.700 -0.231 0.000 1.068 13 E HN 0.625 nan 8.360 nan 0.000 0.401 14 V N 1.105 120.665 119.914 -0.588 0.000 3.119 14 V HA 0.727 4.846 4.120 -0.001 0.000 0.311 14 V C -1.052 174.464 176.094 -0.963 0.000 1.259 14 V CA -0.933 60.978 62.300 -0.648 0.000 1.067 14 V CB 1.286 32.957 31.823 -0.253 0.000 1.123 14 V HN 0.564 nan 8.190 nan 0.000 0.463 15 F N -0.520 119.385 119.950 -0.075 0.000 2.588 15 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 15 F C -0.155 175.589 175.800 -0.093 0.000 1.069 15 F CA -0.476 57.472 58.000 -0.087 0.000 0.931 15 F CB 2.081 41.022 39.000 -0.098 0.000 1.260 15 F HN 0.758 nan 8.300 nan 0.000 0.465 16 E N 0.360 120.610 120.200 0.084 0.000 2.265 16 E HA 0.489 4.838 4.350 -0.001 0.000 0.262 16 E C 0.485 177.090 176.600 0.009 0.000 0.889 16 E CA 0.163 56.570 56.400 0.012 0.000 0.789 16 E CB 1.491 31.169 29.700 -0.036 0.000 1.221 16 E HN 0.833 nan 8.360 nan 0.000 0.414 17 G N 4.474 113.279 108.800 0.009 0.000 2.708 17 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.229 17 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.229 17 G C -0.046 174.848 174.900 -0.011 0.000 1.236 17 G CA 0.625 45.737 45.100 0.020 0.000 0.749 17 G HN 0.551 nan 8.290 nan 0.000 0.515 18 E N 0.117 120.264 120.200 -0.088 0.000 2.390 18 E HA 0.432 4.782 4.350 -0.001 0.000 0.277 18 E C -2.524 173.882 176.600 -0.324 0.000 0.939 18 E CA -1.955 54.281 56.400 -0.272 0.000 0.769 18 E CB 2.373 32.010 29.700 -0.105 0.000 1.251 18 E HN 0.010 nan 8.360 nan 0.000 0.450 19 P HA -0.103 nan 4.420 nan 0.000 0.221 19 P C 1.049 178.154 177.300 -0.324 0.000 1.145 19 P CA 1.122 63.910 63.100 -0.520 0.000 0.795 19 P CB 0.158 31.509 31.700 -0.582 0.000 0.775 20 G N -1.623 107.090 108.800 -0.144 0.000 2.985 20 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.209 20 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.209 20 G C 0.477 175.427 174.900 0.083 0.000 1.165 20 G CA 0.009 45.100 45.100 -0.015 0.000 0.776 20 G HN 0.217 nan 8.290 nan 0.000 0.541 21 N N 1.034 119.794 118.700 0.100 0.000 2.500 21 N HA 0.244 4.984 4.740 -0.001 0.000 0.236 21 N C -0.353 175.231 175.510 0.123 0.000 1.022 21 N CA -0.277 52.823 53.050 0.082 0.000 0.935 21 N CB 0.395 38.901 38.487 0.032 0.000 1.147 21 N HN 0.059 nan 8.380 nan 0.000 0.512 22 K N 1.496 121.933 120.400 0.062 0.000 2.143 22 K HA 0.517 4.836 4.320 -0.001 0.000 0.272 22 K C -0.820 175.683 176.600 -0.162 0.000 1.001 22 K CA -0.838 55.392 56.287 -0.093 0.000 0.915 22 K CB 1.806 34.263 32.500 -0.071 0.000 1.047 22 K HN 0.124 nan 8.250 nan 0.000 0.458 23 V N 2.526 122.276 119.914 -0.275 0.000 2.577 23 V HA 0.170 4.290 4.120 -0.001 0.000 0.303 23 V C -0.641 175.311 176.094 -0.237 0.000 1.042 23 V CA -1.074 61.093 62.300 -0.222 0.000 0.872 23 V CB 1.772 33.465 31.823 -0.216 0.000 0.998 23 V HN 0.754 nan 8.190 nan 0.000 0.423 24 N N 4.062 122.658 118.700 -0.173 0.000 2.422 24 N HA 0.348 5.087 4.740 -0.001 0.000 0.266 24 N C 0.797 176.241 175.510 -0.111 0.000 1.007 24 N CA -0.346 52.625 53.050 -0.131 0.000 0.941 24 N CB 1.792 40.227 38.487 -0.088 0.000 1.115 24 N HN 0.664 nan 8.380 nan 0.000 0.492 25 L N 2.823 124.003 121.223 -0.072 0.000 2.191 25 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 25 L C 2.222 179.139 176.870 0.078 0.000 1.103 25 L CA 1.182 56.012 54.840 -0.018 0.000 0.769 25 L CB -0.253 41.836 42.059 0.051 0.000 0.908 25 L HN 0.608 nan 8.230 nan 0.000 0.438 26 A N -0.584 122.274 122.820 0.063 0.000 1.968 26 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 26 A C 2.208 179.819 177.584 0.045 0.000 1.169 26 A CA 1.096 53.185 52.037 0.085 0.000 0.638 26 A CB -0.163 18.872 19.000 0.058 0.000 0.812 26 A HN 0.298 nan 8.150 nan 0.000 0.446 27 E N -0.462 119.728 120.200 -0.017 0.000 2.112 27 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 27 E C 1.934 178.473 176.600 -0.101 0.000 0.979 27 E CA 0.769 57.141 56.400 -0.046 0.000 0.814 27 E CB -0.469 29.195 29.700 -0.060 0.000 0.762 27 E HN 0.502 nan 8.360 nan 0.000 0.460 28 L N 0.068 121.168 121.223 -0.205 0.000 2.079 28 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 28 L C 1.568 178.141 176.870 -0.495 0.000 1.081 28 L CA 1.638 56.227 54.840 -0.419 0.000 0.752 28 L CB -0.315 41.356 42.059 -0.645 0.000 0.896 28 L HN -0.042 nan 8.230 nan 0.000 0.433 29 F N -0.657 119.275 119.950 -0.030 0.000 2.664 29 F HA 0.267 4.794 4.527 -0.001 0.000 0.303 29 F C 1.117 176.912 175.800 -0.009 0.000 1.092 29 F CA -0.469 57.521 58.000 -0.017 0.000 1.305 29 F CB -0.452 38.542 39.000 -0.009 0.000 1.054 29 F HN -0.078 nan 8.300 nan 0.000 0.565 30 K N 0.479 120.937 120.400 0.096 0.000 2.368 30 K HA 0.335 4.655 4.320 -0.001 0.000 0.282 30 K C 1.255 177.882 176.600 0.046 0.000 1.035 30 K CA 0.848 57.174 56.287 0.065 0.000 0.973 30 K CB 0.296 32.812 32.500 0.028 0.000 0.957 30 K HN 0.381 nan 8.250 nan 0.000 0.474 31 G N 2.956 111.784 108.800 0.047 0.000 2.168 31 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.257 31 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.257 31 G C -0.391 174.534 174.900 0.041 0.000 0.997 31 G CA 0.453 45.573 45.100 0.034 0.000 0.708 31 G HN 0.536 nan 8.290 nan 0.000 0.520 32 K N -0.826 119.615 120.400 0.069 0.000 2.509 32 K HA 0.565 4.884 4.320 -0.001 0.000 0.266 32 K C -0.550 176.117 176.600 0.111 0.000 0.987 32 K CA -0.996 55.340 56.287 0.082 0.000 0.868 32 K CB 1.856 34.407 32.500 0.085 0.000 1.421 32 K HN 0.169 nan 8.250 nan 0.000 0.444 33 K N 0.315 120.775 120.400 0.100 0.000 2.235 33 K HA 0.624 4.944 4.320 -0.001 0.000 0.266 33 K C -0.409 176.278 176.600 0.146 0.000 0.980 33 K CA -0.406 55.940 56.287 0.098 0.000 0.849 33 K CB 1.267 33.803 32.500 0.060 0.000 1.098 33 K HN 0.755 nan 8.250 nan 0.000 0.445 34 G N 1.283 110.179 108.800 0.162 0.000 2.725 34 G HA2 0.559 4.519 3.960 -0.001 0.000 0.288 34 G HA3 0.559 4.519 3.960 -0.001 0.000 0.288 34 G C -1.650 173.280 174.900 0.050 0.000 1.399 34 G CA -0.570 44.681 45.100 0.251 0.000 0.859 34 G HN 0.425 nan 8.290 nan 0.000 0.479 35 V N 0.388 120.386 119.914 0.140 0.000 2.540 35 V HA 0.576 4.695 4.120 -0.001 0.000 0.302 35 V C -0.854 175.270 176.094 0.050 0.000 1.035 35 V CA -0.718 61.601 62.300 0.031 0.000 0.873 35 V CB 1.559 33.435 31.823 0.089 0.000 0.992 35 V HN 0.673 nan 8.190 nan 0.000 0.428 36 L N 6.779 127.961 121.223 -0.068 0.000 2.313 36 L HA 0.781 5.121 4.340 -0.001 0.000 0.283 36 L C -0.836 175.974 176.870 -0.100 0.000 1.013 36 L CA -0.110 54.711 54.840 -0.033 0.000 0.816 36 L CB 1.167 43.221 42.059 -0.009 0.000 1.236 36 L HN 0.590 nan 8.230 nan 0.000 0.419 37 F N 2.391 122.024 119.950 -0.528 0.000 2.563 37 F HA 0.962 5.489 4.527 -0.000 0.000 0.316 37 F C 0.077 175.325 175.800 -0.920 0.000 1.076 37 F CA -1.057 56.460 58.000 -0.806 0.000 0.921 37 F CB 1.332 39.836 39.000 -0.826 0.000 1.209 37 F HN 0.594 nan 8.300 nan 0.000 0.462 38 G N 1.189 109.231 108.800 -1.263 0.000 2.420 38 G HA2 0.644 4.603 3.960 -0.001 0.000 0.331 38 G HA3 0.644 4.603 3.960 -0.001 0.000 0.331 38 G C -1.444 173.362 174.900 -0.156 0.000 1.168 38 G CA -0.865 43.792 45.100 -0.738 0.000 0.936 38 G HN 1.315 nan 8.290 nan 0.000 0.479 39 V N 0.208 120.095 119.914 -0.046 0.000 2.823 39 V HA 0.626 4.745 4.120 -0.001 0.000 0.312 39 V C -2.184 173.904 176.094 -0.010 0.000 1.072 39 V CA -2.271 60.084 62.300 0.092 0.000 0.937 39 V CB 2.320 34.240 31.823 0.162 0.000 1.013 39 V HN 0.430 nan 8.190 nan 0.000 0.430 40 P HA 0.147 nan 4.420 nan 0.000 0.216 40 P C 0.639 177.699 177.300 -0.400 0.000 1.150 40 P CA 1.868 64.853 63.100 -0.191 0.000 0.837 40 P CB 0.100 31.735 31.700 -0.108 0.000 0.786 41 G N -2.034 106.573 108.800 -0.323 0.000 2.752 41 G HA2 0.530 4.490 3.960 -0.001 0.000 0.298 41 G HA3 0.530 4.490 3.960 -0.001 0.000 0.298 41 G C -1.262 173.289 174.900 -0.583 0.000 1.434 41 G CA -0.136 44.718 45.100 -0.410 0.000 1.004 41 G HN 0.153 nan 8.290 nan 0.000 0.560 42 A N 0.957 123.302 122.820 -0.791 0.000 2.520 42 A HA 0.566 4.886 4.320 -0.001 0.000 0.235 42 A C 0.797 177.795 177.584 -0.976 0.000 1.065 42 A CA 0.814 51.861 52.037 -1.649 0.000 0.764 42 A CB -0.480 17.972 19.000 -0.915 0.000 1.002 42 A HN 1.734 nan 8.150 nan 0.000 0.502 43 F N -0.932 118.241 119.950 -1.295 0.000 2.914 43 F HA -0.242 4.284 4.527 -0.000 0.000 0.304 43 F C 1.318 177.062 175.800 -0.095 0.000 0.712 43 F CA 1.337 59.135 58.000 -0.336 0.000 1.211 43 F CB -2.466 36.446 39.000 -0.147 0.000 1.515 43 F HN 0.909 nan 8.300 nan 0.000 0.350 44 T N -2.872 111.669 114.554 -0.022 0.000 2.918 44 T HA 0.522 4.872 4.350 -0.001 0.000 0.283 44 T C -1.437 173.353 174.700 0.151 0.000 1.001 44 T CA -1.492 60.673 62.100 0.110 0.000 1.041 44 T CB 2.300 71.250 68.868 0.137 0.000 1.028 44 T HN -0.239 nan 8.240 nan 0.000 0.511 45 P HA 0.067 nan 4.420 nan 0.000 0.214 45 P C 1.875 179.263 177.300 0.146 0.000 1.162 45 P CA 1.168 64.358 63.100 0.150 0.000 0.874 45 P CB -0.417 31.352 31.700 0.115 0.000 0.784 46 G N -0.696 108.184 108.800 0.132 0.000 2.418 46 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 46 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 46 G C 1.555 176.561 174.900 0.177 0.000 1.158 46 G CA 0.959 46.133 45.100 0.125 0.000 0.771 46 G HN 0.235 nan 8.290 nan 0.000 0.545 47 C N 0.846 120.277 119.300 0.219 0.000 2.429 47 C HA 0.014 4.474 4.460 -0.001 0.000 0.277 47 C C 3.346 178.568 174.990 0.387 0.000 1.262 47 C CA 1.335 60.559 59.018 0.344 0.000 1.733 47 C CB -0.743 27.157 27.740 0.267 0.000 2.010 47 C HN 0.407 nan 8.230 nan 0.000 0.483 48 S N 0.102 115.993 115.700 0.318 0.000 2.439 48 S HA -0.026 4.444 4.470 -0.001 0.000 0.224 48 S C 1.732 176.348 174.600 0.028 0.000 1.029 48 S CA 0.719 59.033 58.200 0.190 0.000 0.946 48 S CB -0.101 63.347 63.200 0.413 0.000 0.797 48 S HN 0.657 nan 8.310 nan 0.000 0.504 49 K N 0.365 120.835 120.400 0.117 0.000 2.323 49 K HA 0.198 4.518 4.320 -0.001 0.000 0.197 49 K C 1.289 177.925 176.600 0.061 0.000 1.043 49 K CA 0.866 57.211 56.287 0.097 0.000 0.997 49 K CB 0.264 32.828 32.500 0.107 0.000 0.807 49 K HN 0.180 nan 8.250 nan 0.000 0.497 50 T N -1.366 113.231 114.554 0.072 0.000 3.221 50 T HA 0.018 4.368 4.350 -0.001 0.000 0.250 50 T C 1.384 176.137 174.700 0.088 0.000 0.988 50 T CA 0.012 62.144 62.100 0.054 0.000 1.163 50 T CB -0.100 68.796 68.868 0.047 0.000 1.098 50 T HN 0.240 nan 8.240 nan 0.000 0.422 51 H N 0.548 119.637 119.070 0.032 0.000 2.276 51 H HA 0.009 4.565 4.556 -0.001 0.000 0.301 51 H C 2.326 177.689 175.328 0.058 0.000 1.073 51 H CA 1.306 57.384 56.048 0.050 0.000 1.311 51 H CB -0.018 29.838 29.762 0.157 0.000 1.379 51 H HN 0.063 nan 8.280 nan 0.000 0.494 52 L N 1.483 122.784 121.223 0.131 0.000 1.994 52 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 52 L C -1.027 175.801 176.870 -0.070 0.000 1.071 52 L CA 1.486 56.326 54.840 0.001 0.000 0.745 52 L CB -1.139 40.707 42.059 -0.355 0.000 0.892 52 L HN 0.212 nan 8.230 nan 0.000 0.431 53 P HA -0.091 nan 4.420 nan 0.000 0.218 53 P C 1.670 178.930 177.300 -0.066 0.000 1.148 53 P CA 1.806 64.862 63.100 -0.073 0.000 0.822 53 P CB -0.476 31.202 31.700 -0.038 0.000 0.784 54 G N -1.085 107.656 108.800 -0.098 0.000 2.418 54 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 54 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 54 G C 1.242 175.964 174.900 -0.298 0.000 1.158 54 G CA 0.308 45.285 45.100 -0.205 0.000 0.771 54 G HN 0.158 nan 8.290 nan 0.000 0.545 55 F N 0.412 120.212 119.950 -0.249 0.000 2.259 55 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 55 F C 2.777 178.510 175.800 -0.113 0.000 1.088 55 F CA 0.461 58.314 58.000 -0.246 0.000 1.358 55 F CB -0.210 38.515 39.000 -0.459 0.000 1.040 55 F HN -0.033 nan 8.300 nan 0.000 0.505 56 V N -0.082 119.868 119.914 0.061 0.000 2.307 56 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 56 V C 2.090 178.181 176.094 -0.004 0.000 1.045 56 V CA 2.029 64.344 62.300 0.025 0.000 1.024 56 V CB -0.587 31.233 31.823 -0.004 0.000 0.651 56 V HN 0.293 nan 8.190 nan 0.000 0.449 57 E N -0.287 119.893 120.200 -0.035 0.000 2.153 57 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 57 E C 1.881 178.449 176.600 -0.053 0.000 0.988 57 E CA 0.838 57.212 56.400 -0.044 0.000 0.811 57 E CB -0.077 29.588 29.700 -0.058 0.000 0.746 57 E HN 0.550 nan 8.360 nan 0.000 0.466 58 Q N -0.378 119.372 119.800 -0.083 0.000 2.247 58 Q HA 0.186 4.526 4.340 -0.001 0.000 0.205 58 Q C 1.541 177.523 176.000 -0.030 0.000 0.896 58 Q CA 0.156 55.907 55.803 -0.086 0.000 0.950 58 Q CB 0.786 29.416 28.738 -0.181 0.000 1.054 58 Q HN 0.201 nan 8.270 nan 0.000 0.482 59 A N 1.204 124.025 122.820 0.001 0.000 1.892 59 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 59 A C 1.906 179.502 177.584 0.019 0.000 1.188 59 A CA 1.770 53.825 52.037 0.030 0.000 0.631 59 A CB -0.154 18.862 19.000 0.027 0.000 0.822 59 A HN 0.281 nan 8.150 nan 0.000 0.447 60 E N -0.089 120.113 120.200 0.004 0.000 2.106 60 E HA 0.031 4.381 4.350 -0.001 0.000 0.192 60 E C 2.205 178.805 176.600 0.001 0.000 0.984 60 E CA 1.198 57.599 56.400 0.002 0.000 0.806 60 E CB -0.439 29.259 29.700 -0.004 0.000 0.750 60 E HN 0.594 nan 8.360 nan 0.000 0.458 61 A N 0.544 123.358 122.820 -0.009 0.000 1.972 61 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 61 A C 2.128 179.712 177.584 -0.000 0.000 1.169 61 A CA 1.088 53.117 52.037 -0.014 0.000 0.635 61 A CB -0.566 18.413 19.000 -0.035 0.000 0.810 61 A HN 0.187 nan 8.150 nan 0.000 0.446 62 L N -0.984 120.248 121.223 0.014 0.000 2.072 62 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 62 L C 2.494 179.388 176.870 0.040 0.000 1.079 62 L CA 1.417 56.282 54.840 0.042 0.000 0.752 62 L CB -0.356 41.753 42.059 0.084 0.000 0.906 62 L HN 0.293 nan 8.230 nan 0.000 0.436 63 K N 0.274 120.694 120.400 0.033 0.000 2.103 63 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 63 K C 2.131 178.744 176.600 0.021 0.000 1.048 63 K CA 1.328 57.632 56.287 0.028 0.000 0.930 63 K CB -0.282 32.231 32.500 0.022 0.000 0.716 63 K HN 0.281 nan 8.250 nan 0.000 0.444 64 A N 1.315 124.144 122.820 0.014 0.000 2.125 64 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 64 A C 1.422 179.013 177.584 0.012 0.000 1.156 64 A CA 1.270 53.312 52.037 0.009 0.000 0.671 64 A CB -0.017 18.985 19.000 0.003 0.000 0.794 64 A HN 0.065 nan 8.150 nan 0.000 0.459 65 K N -1.230 119.180 120.400 0.017 0.000 2.387 65 K HA 0.224 4.544 4.320 -0.001 0.000 0.198 65 K C 0.977 177.593 176.600 0.025 0.000 1.022 65 K CA 0.633 56.932 56.287 0.020 0.000 1.128 65 K CB 0.121 32.635 32.500 0.022 0.000 0.853 65 K HN 0.701 nan 8.250 nan 0.000 0.523 66 G N 1.128 109.943 108.800 0.026 0.000 2.141 66 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.242 66 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.242 66 G C 0.143 175.068 174.900 0.041 0.000 0.982 66 G CA 0.039 45.156 45.100 0.029 0.000 0.662 66 G HN 0.122 nan 8.290 nan 0.000 0.527 67 V N 0.761 120.704 119.914 0.049 0.000 2.470 67 V HA 0.284 4.404 4.120 -0.001 0.000 0.276 67 V C 1.278 177.410 176.094 0.064 0.000 1.040 67 V CA 1.011 63.352 62.300 0.068 0.000 1.008 67 V CB 1.407 33.281 31.823 0.084 0.000 0.990 67 V HN 0.519 nan 8.190 nan 0.000 0.477 68 Q N 3.471 123.314 119.800 0.070 0.000 2.378 68 Q HA 0.309 4.649 4.340 -0.001 0.000 0.216 68 Q C 0.016 176.043 176.000 0.045 0.000 0.892 68 Q CA 0.231 56.064 55.803 0.050 0.000 0.931 68 Q CB 1.603 30.365 28.738 0.040 0.000 1.086 68 Q HN 0.574 nan 8.270 nan 0.000 0.528 69 V N 0.304 120.268 119.914 0.083 0.000 2.777 69 V HA 0.494 4.613 4.120 -0.001 0.000 0.306 69 V C -1.758 174.416 176.094 0.133 0.000 1.112 69 V CA -0.799 61.534 62.300 0.055 0.000 0.917 69 V CB 2.186 33.986 31.823 -0.040 0.000 1.018 69 V HN -0.192 nan 8.190 nan 0.000 0.426 70 V N 5.990 125.950 119.914 0.077 0.000 2.531 70 V HA 0.950 5.070 4.120 -0.001 0.000 0.301 70 V C 0.140 176.235 176.094 0.001 0.000 1.034 70 V CA 0.091 62.447 62.300 0.094 0.000 0.865 70 V CB 1.499 33.396 31.823 0.124 0.000 0.995 70 V HN 1.266 nan 8.190 nan 0.000 0.424 71 A N 3.291 126.082 122.820 -0.048 0.000 2.414 71 A HA 0.742 5.061 4.320 -0.001 0.000 0.306 71 A C -0.789 176.434 177.584 -0.601 0.000 1.054 71 A CA -0.478 51.423 52.037 -0.228 0.000 0.724 71 A CB 1.711 20.614 19.000 -0.162 0.000 1.267 71 A HN 0.964 nan 8.150 nan 0.000 0.418 72 C N 3.432 122.246 119.300 -0.810 0.000 2.303 72 C HA 0.781 5.240 4.460 -0.001 0.000 0.326 72 C C -0.764 173.868 174.990 -0.596 0.000 1.285 72 C CA -0.488 57.785 59.018 -1.241 0.000 1.675 72 C CB -0.288 26.762 27.740 -1.149 0.000 2.289 72 C HN 0.896 nan 8.230 nan 0.000 0.512 73 L N 6.492 127.395 121.223 -0.532 0.000 2.341 73 L HA 0.816 5.155 4.340 -0.001 0.000 0.278 73 L C -0.043 176.726 176.870 -0.168 0.000 1.005 73 L CA 0.619 55.292 54.840 -0.278 0.000 0.818 73 L CB 1.995 43.899 42.059 -0.258 0.000 1.259 73 L HN 0.909 nan 8.230 nan 0.000 0.418 74 S N 2.787 118.434 115.700 -0.088 0.000 2.564 74 S HA 0.637 5.106 4.470 -0.001 0.000 0.274 74 S C -0.927 173.651 174.600 -0.036 0.000 1.124 74 S CA -0.860 57.297 58.200 -0.072 0.000 0.869 74 S CB 1.597 64.723 63.200 -0.123 0.000 1.105 74 S HN 0.316 nan 8.310 nan 0.000 0.472 75 V N 2.928 122.812 119.914 -0.050 0.000 2.276 75 V HA 0.402 4.522 4.120 -0.001 0.000 0.249 75 V C -0.313 175.751 176.094 -0.051 0.000 1.160 75 V CA 0.013 62.297 62.300 -0.027 0.000 1.042 75 V CB -1.396 30.411 31.823 -0.027 0.000 1.224 75 V HN 0.871 nan 8.190 nan 0.000 0.496 76 N N 1.754 120.443 118.700 -0.018 0.000 2.708 76 N HA 0.415 5.154 4.740 -0.001 0.000 0.257 76 N C -1.234 174.288 175.510 0.021 0.000 1.373 76 N CA -0.989 52.058 53.050 -0.005 0.000 0.843 76 N CB 1.787 40.265 38.487 -0.015 0.000 1.503 76 N HN 0.648 nan 8.380 nan 0.000 0.504 77 D N -0.410 120.007 120.400 0.030 0.000 2.358 77 D HA 0.392 5.032 4.640 -0.001 0.000 0.244 77 D C 0.543 176.846 176.300 0.006 0.000 1.163 77 D CA -0.690 53.311 54.000 0.002 0.000 0.945 77 D CB 0.834 41.654 40.800 0.033 0.000 1.152 77 D HN 0.523 nan 8.370 nan 0.000 0.451 78 A N 0.464 123.218 122.820 -0.109 0.000 2.066 78 A HA -0.005 4.315 4.320 -0.001 0.000 0.218 78 A C 1.634 179.184 177.584 -0.058 0.000 1.157 78 A CA 0.424 52.402 52.037 -0.098 0.000 0.670 78 A CB -0.867 18.028 19.000 -0.175 0.000 0.804 78 A HN 0.564 nan 8.150 nan 0.000 0.453 79 F N -0.164 119.815 119.950 0.048 0.000 2.102 79 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 79 F C 2.459 178.333 175.800 0.123 0.000 1.105 79 F CA 1.418 59.457 58.000 0.066 0.000 1.239 79 F CB -0.956 38.068 39.000 0.039 0.000 0.991 79 F HN 0.031 nan 8.300 nan 0.000 0.474 80 V N 0.121 120.228 119.914 0.322 0.000 2.295 80 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 80 V C 2.577 178.893 176.094 0.371 0.000 1.049 80 V CA 2.436 64.943 62.300 0.346 0.000 1.024 80 V CB -1.403 30.573 31.823 0.255 0.000 0.648 80 V HN 0.563 nan 8.190 nan 0.000 0.447 81 T N -1.361 113.338 114.554 0.242 0.000 2.788 81 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 81 T C 1.960 176.803 174.700 0.239 0.000 1.044 81 T CA 1.556 63.806 62.100 0.251 0.000 1.139 81 T CB -0.845 68.116 68.868 0.154 0.000 0.867 81 T HN 0.478 nan 8.240 nan 0.000 0.454 82 G N 1.369 110.283 108.800 0.190 0.000 2.421 82 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 82 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 82 G C 1.695 176.706 174.900 0.184 0.000 1.171 82 G CA 0.539 45.729 45.100 0.150 0.000 0.775 82 G HN 0.451 nan 8.290 nan 0.000 0.543 83 E N -0.259 120.108 120.200 0.278 0.000 2.150 83 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 83 E C 2.005 178.819 176.600 0.357 0.000 0.985 83 E CA 0.592 57.185 56.400 0.322 0.000 0.814 83 E CB -0.296 29.640 29.700 0.393 0.000 0.752 83 E HN 0.628 nan 8.360 nan 0.000 0.466 84 W N 1.822 123.152 121.300 0.050 0.000 2.355 84 W HA -0.079 4.581 4.660 -0.000 0.000 0.309 84 W C 2.335 178.797 176.519 -0.095 0.000 1.206 84 W CA 2.161 59.270 57.345 -0.393 0.000 1.284 84 W CB -0.877 28.187 29.460 -0.661 0.000 1.145 84 W HN 0.072 nan 8.180 nan 0.000 0.502 85 G N 0.177 108.919 108.800 -0.096 0.000 2.440 85 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 85 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 85 G C 1.634 176.463 174.900 -0.119 0.000 1.154 85 G CA 1.032 46.010 45.100 -0.204 0.000 0.767 85 G HN 0.289 nan 8.290 nan 0.000 0.552 86 R N 0.381 120.862 120.500 -0.033 0.000 2.148 86 R HA 0.102 4.442 4.340 -0.001 0.000 0.227 86 R C 2.843 179.104 176.300 -0.065 0.000 1.103 86 R CA 0.902 56.990 56.100 -0.021 0.000 0.983 86 R CB -0.224 30.096 30.300 0.033 0.000 0.874 86 R HN 0.343 nan 8.270 nan 0.000 0.451 87 A N 0.123 122.883 122.820 -0.101 0.000 2.168 87 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 87 A C 0.844 178.069 177.584 -0.598 0.000 1.152 87 A CA 0.987 52.872 52.037 -0.252 0.000 0.716 87 A CB -0.098 18.820 19.000 -0.137 0.000 0.794 87 A HN 0.313 nan 8.150 nan 0.000 0.465 88 H N -1.097 117.866 119.070 -0.178 0.000 2.662 88 H HA 0.198 4.754 4.556 -0.001 0.000 0.268 88 H C -0.431 174.811 175.328 -0.144 0.000 1.152 88 H CA 0.011 55.944 56.048 -0.191 0.000 1.072 88 H CB 0.156 29.703 29.762 -0.359 0.000 1.660 88 H HN 0.499 nan 8.280 nan 0.000 0.584 89 K N 0.455 120.817 120.400 -0.062 0.000 3.077 89 K HA -0.187 4.133 4.320 -0.001 0.000 0.264 89 K C 0.906 177.484 176.600 -0.037 0.000 1.008 89 K CA 0.433 56.695 56.287 -0.041 0.000 0.740 89 K CB -1.252 31.231 32.500 -0.027 0.000 1.273 89 K HN 0.384 nan 8.250 nan 0.000 0.477 90 A N 0.674 123.460 122.820 -0.057 0.000 2.169 90 A HA -0.062 4.258 4.320 -0.001 0.000 0.212 90 A C 0.810 178.368 177.584 -0.044 0.000 1.153 90 A CA 0.274 52.274 52.037 -0.061 0.000 0.756 90 A CB -0.002 18.931 19.000 -0.112 0.000 0.813 90 A HN 0.508 nan 8.150 nan 0.000 0.471 91 E N -0.156 120.023 120.200 -0.035 0.000 2.480 91 E HA 0.269 4.619 4.350 -0.001 0.000 0.258 91 E C 1.208 177.795 176.600 -0.021 0.000 0.984 91 E CA 0.631 57.014 56.400 -0.027 0.000 0.930 91 E CB -0.057 29.632 29.700 -0.019 0.000 0.936 91 E HN 0.660 nan 8.360 nan 0.000 0.466 92 G N 4.261 113.048 108.800 -0.022 0.000 2.184 92 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 92 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 92 G C 0.767 175.662 174.900 -0.009 0.000 0.975 92 G CA 0.716 45.806 45.100 -0.016 0.000 0.642 92 G HN 0.589 nan 8.290 nan 0.000 0.536 93 K N -1.321 119.074 120.400 -0.009 0.000 2.353 93 K HA 0.441 4.761 4.320 -0.001 0.000 0.206 93 K C 0.448 177.060 176.600 0.020 0.000 1.191 93 K CA 0.848 57.140 56.287 0.008 0.000 0.897 93 K CB 1.041 33.545 32.500 0.007 0.000 1.283 93 K HN 0.339 nan 8.250 nan 0.000 0.477 94 V N 3.732 123.643 119.914 -0.005 0.000 2.686 94 V HA 0.310 4.430 4.120 -0.001 0.000 0.306 94 V C -0.663 175.387 176.094 -0.074 0.000 1.065 94 V CA -1.048 61.245 62.300 -0.013 0.000 0.894 94 V CB 2.332 34.169 31.823 0.022 0.000 1.004 94 V HN 0.159 nan 8.190 nan 0.000 0.424 95 R N 4.280 124.720 120.500 -0.100 0.000 2.340 95 R HA 0.425 4.765 4.340 -0.001 0.000 0.300 95 R C -1.028 175.172 176.300 -0.167 0.000 1.069 95 R CA -0.555 55.470 56.100 -0.124 0.000 0.984 95 R CB 0.839 31.054 30.300 -0.141 0.000 1.003 95 R HN 0.372 nan 8.270 nan 0.000 0.459 96 L N 5.545 126.690 121.223 -0.130 0.000 2.257 96 L HA 0.436 4.776 4.340 -0.001 0.000 0.290 96 L C 0.082 176.900 176.870 -0.086 0.000 1.044 96 L CA -0.260 54.511 54.840 -0.115 0.000 0.810 96 L CB 0.799 42.831 42.059 -0.045 0.000 1.193 96 L HN 0.412 nan 8.230 nan 0.000 0.425 97 L N 2.992 124.144 121.223 -0.118 0.000 2.346 97 L HA 0.728 5.067 4.340 -0.001 0.000 0.276 97 L C 0.147 176.990 176.870 -0.045 0.000 1.006 97 L CA -0.641 54.141 54.840 -0.096 0.000 0.817 97 L CB 2.081 44.041 42.059 -0.164 0.000 1.272 97 L HN 0.631 nan 8.230 nan 0.000 0.421 98 A N 1.145 123.977 122.820 0.021 0.000 2.304 98 A HA 0.523 4.843 4.320 -0.001 0.000 0.323 98 A C -0.870 176.797 177.584 0.137 0.000 1.195 98 A CA -0.338 51.742 52.037 0.073 0.000 0.826 98 A CB 0.921 19.979 19.000 0.095 0.000 1.184 98 A HN 0.681 nan 8.150 nan 0.000 0.496 99 D N 3.572 124.032 120.400 0.100 0.000 2.517 99 D HA 0.309 4.949 4.640 -0.001 0.000 0.301 99 D C -1.691 174.680 176.300 0.118 0.000 1.202 99 D CA -1.784 52.296 54.000 0.134 0.000 0.910 99 D CB 1.049 41.908 40.800 0.099 0.000 1.021 99 D HN 0.197 nan 8.370 nan 0.000 0.499 100 P HA -0.121 nan 4.420 nan 0.000 0.218 100 P C 1.098 178.431 177.300 0.056 0.000 1.149 100 P CA 1.178 64.313 63.100 0.057 0.000 0.817 100 P CB -0.026 31.679 31.700 0.009 0.000 0.785 101 T N -5.486 109.116 114.554 0.080 0.000 3.107 101 T HA 0.370 4.719 4.350 -0.001 0.000 0.249 101 T C 1.388 176.127 174.700 0.066 0.000 1.096 101 T CA 0.399 62.538 62.100 0.065 0.000 1.012 101 T CB -0.976 67.934 68.868 0.069 0.000 0.977 101 T HN 0.234 nan 8.240 nan 0.000 0.527 102 G N 0.924 109.771 108.800 0.080 0.000 2.176 102 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.252 102 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.252 102 G C 1.053 176.006 174.900 0.088 0.000 1.024 102 G CA 0.111 45.261 45.100 0.082 0.000 0.755 102 G HN 1.014 nan 8.290 nan 0.000 0.507 103 A N -0.537 122.345 122.820 0.104 0.000 1.902 103 A HA 0.194 4.514 4.320 -0.001 0.000 0.217 103 A C 1.955 179.598 177.584 0.099 0.000 1.181 103 A CA 2.142 54.232 52.037 0.088 0.000 0.623 103 A CB -0.368 18.689 19.000 0.094 0.000 0.818 103 A HN 1.230 nan 8.150 nan 0.000 0.443 104 F N 0.962 120.917 119.950 0.009 0.000 2.113 104 F HA 0.041 4.567 4.527 -0.001 0.000 0.297 104 F C 2.327 178.115 175.800 -0.019 0.000 1.103 104 F CA 1.529 59.528 58.000 -0.001 0.000 1.248 104 F CB -0.665 38.348 39.000 0.023 0.000 0.999 104 F HN 0.201 nan 8.300 nan 0.000 0.475 105 G N 0.096 108.930 108.800 0.058 0.000 2.422 105 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 105 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 105 G C 1.720 176.545 174.900 -0.125 0.000 1.146 105 G CA 0.762 45.827 45.100 -0.058 0.000 0.769 105 G HN 0.333 nan 8.290 nan 0.000 0.547 106 K N 0.069 120.427 120.400 -0.071 0.000 2.057 106 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 106 K C 2.346 178.874 176.600 -0.121 0.000 1.049 106 K CA 1.386 57.631 56.287 -0.070 0.000 0.931 106 K CB -0.051 32.431 32.500 -0.030 0.000 0.714 106 K HN 0.330 nan 8.250 nan 0.000 0.440 107 E N 0.407 120.502 120.200 -0.174 0.000 2.208 107 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 107 E C 1.424 177.862 176.600 -0.270 0.000 0.988 107 E CA 1.502 57.785 56.400 -0.196 0.000 0.828 107 E CB 0.161 29.751 29.700 -0.183 0.000 0.763 107 E HN 0.340 nan 8.360 nan 0.000 0.478 108 T N -3.259 111.056 114.554 -0.399 0.000 3.044 108 T HA 0.134 4.483 4.350 -0.001 0.000 0.260 108 T C 0.287 174.815 174.700 -0.287 0.000 1.019 108 T CA 0.311 62.156 62.100 -0.426 0.000 0.921 108 T CB 0.059 68.469 68.868 -0.762 0.000 1.053 108 T HN 0.073 nan 8.240 nan 0.000 0.533 109 D N 0.337 120.608 120.400 -0.214 0.000 2.746 109 D HA -0.129 4.510 4.640 -0.001 0.000 0.236 109 D C 0.200 176.420 176.300 -0.133 0.000 1.129 109 D CA 0.323 54.240 54.000 -0.137 0.000 0.691 109 D CB -1.740 38.996 40.800 -0.106 0.000 1.077 109 D HN 0.566 nan 8.370 nan 0.000 0.432 110 L N -0.284 120.843 121.223 -0.160 0.000 2.857 110 L HA 0.288 4.627 4.340 -0.001 0.000 0.249 110 L C 0.967 177.839 176.870 0.003 0.000 1.172 110 L CA -0.343 54.428 54.840 -0.114 0.000 0.980 110 L CB 0.164 42.071 42.059 -0.253 0.000 1.299 110 L HN 0.069 nan 8.230 nan 0.000 0.535 111 L N 0.274 121.497 121.223 0.000 0.000 2.436 111 L HA 0.231 4.571 4.340 -0.001 0.000 0.265 111 L C 0.358 177.253 176.870 0.041 0.000 1.168 111 L CA -0.525 54.337 54.840 0.036 0.000 0.815 111 L CB 0.722 42.797 42.059 0.025 0.000 1.109 111 L HN 0.004 nan 8.230 nan 0.000 0.462 112 L N 0.818 122.075 121.223 0.058 0.000 2.468 112 L HA 0.055 4.394 4.340 -0.001 0.000 0.253 112 L C 0.626 177.527 176.870 0.052 0.000 1.237 112 L CA -0.057 54.821 54.840 0.064 0.000 0.823 112 L CB 0.140 42.251 42.059 0.088 0.000 1.124 112 L HN 0.640 nan 8.230 nan 0.000 0.504 113 D N -0.361 120.071 120.400 0.052 0.000 2.360 113 D HA 0.043 4.682 4.640 -0.001 0.000 0.289 113 D C 0.176 176.507 176.300 0.052 0.000 1.183 113 D CA -0.194 53.831 54.000 0.043 0.000 1.082 113 D CB 0.277 41.097 40.800 0.034 0.000 1.146 113 D HN 0.461 nan 8.370 nan 0.000 0.545 114 D N -0.770 119.657 120.400 0.045 0.000 2.349 114 D HA 0.055 4.695 4.640 -0.001 0.000 0.214 114 D C 1.504 177.833 176.300 0.049 0.000 1.063 114 D CA 0.216 54.244 54.000 0.047 0.000 0.847 114 D CB 0.224 41.044 40.800 0.032 0.000 0.933 114 D HN 0.016 nan 8.370 nan 0.000 0.513 115 S N 0.243 115.973 115.700 0.050 0.000 2.447 115 S HA 0.014 4.484 4.470 -0.001 0.000 0.233 115 S C 1.751 176.374 174.600 0.038 0.000 1.006 115 S CA 0.540 58.763 58.200 0.038 0.000 0.957 115 S CB 0.195 63.416 63.200 0.035 0.000 0.773 115 S HN 0.315 nan 8.310 nan 0.000 0.507 116 L N 0.571 121.840 121.223 0.077 0.000 2.808 116 L HA 0.252 4.591 4.340 -0.001 0.000 0.246 116 L C 1.393 178.324 176.870 0.101 0.000 1.153 116 L CA -0.032 54.851 54.840 0.071 0.000 0.956 116 L CB -0.015 42.153 42.059 0.181 0.000 1.270 116 L HN 0.090 nan 8.230 nan 0.000 0.528 117 V N 0.204 120.177 119.914 0.099 0.000 2.490 117 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 117 V C 2.618 178.744 176.094 0.053 0.000 1.061 117 V CA 2.254 64.615 62.300 0.102 0.000 1.064 117 V CB -0.398 31.468 31.823 0.072 0.000 0.670 117 V HN 0.685 nan 8.190 nan 0.000 0.461 118 S N 0.977 116.682 115.700 0.008 0.000 2.447 118 S HA -0.125 4.345 4.470 -0.001 0.000 0.233 118 S C 1.849 176.416 174.600 -0.055 0.000 1.006 118 S CA 1.649 59.839 58.200 -0.017 0.000 0.957 118 S CB -0.588 62.597 63.200 -0.025 0.000 0.773 118 S HN 0.792 nan 8.310 nan 0.000 0.507 119 I N -4.531 115.961 120.570 -0.130 0.000 3.265 119 I HA 0.399 4.569 4.170 -0.001 0.000 0.282 119 I C 1.490 177.471 176.117 -0.226 0.000 1.207 119 I CA 0.245 61.397 61.300 -0.246 0.000 1.449 119 I CB -0.159 37.585 38.000 -0.426 0.000 1.121 119 I HN 0.040 nan 8.210 nan 0.000 0.442 120 F N 2.045 122.000 119.950 0.008 0.000 2.656 120 F HA 0.475 5.002 4.527 -0.001 0.000 0.291 120 F C 2.094 177.899 175.800 0.008 0.000 1.122 120 F CA 0.381 58.386 58.000 0.007 0.000 1.427 120 F CB 0.154 39.160 39.000 0.010 0.000 1.125 120 F HN 0.289 nan 8.300 nan 0.000 0.583 121 G N 0.718 109.623 108.800 0.175 0.000 2.195 121 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.246 121 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.246 121 G C 0.008 174.966 174.900 0.097 0.000 0.984 121 G CA 0.398 45.561 45.100 0.106 0.000 0.633 121 G HN 0.580 nan 8.290 nan 0.000 0.525 122 N N -1.841 116.935 118.700 0.127 0.000 3.308 122 N HA 0.479 5.219 4.740 -0.001 0.000 0.276 122 N C -0.832 174.738 175.510 0.101 0.000 1.533 122 N CA -1.084 52.020 53.050 0.089 0.000 0.878 122 N CB 0.316 38.839 38.487 0.060 0.000 1.566 122 N HN 0.206 nan 8.380 nan 0.000 0.546 123 R N 0.384 120.923 120.500 0.066 0.000 2.210 123 R HA 0.400 4.740 4.340 -0.001 0.000 0.338 123 R C -0.088 176.226 176.300 0.023 0.000 1.062 123 R CA -0.692 55.443 56.100 0.059 0.000 0.902 123 R CB 0.545 30.873 30.300 0.048 0.000 1.050 123 R HN 0.320 nan 8.270 nan 0.000 0.461 124 R N 2.105 122.597 120.500 -0.012 0.000 2.541 124 R HA 0.305 4.644 4.340 -0.001 0.000 0.263 124 R C 0.400 176.695 176.300 -0.008 0.000 1.112 124 R CA -0.877 55.166 56.100 -0.096 0.000 1.170 124 R CB 0.449 30.533 30.300 -0.359 0.000 1.167 124 R HN 0.428 nan 8.270 nan 0.000 0.582 125 L N 1.876 123.109 121.223 0.018 0.000 2.426 125 L HA 0.117 4.457 4.340 -0.001 0.000 0.271 125 L C 0.889 177.841 176.870 0.137 0.000 1.169 125 L CA 0.208 55.126 54.840 0.129 0.000 0.836 125 L CB 0.287 42.482 42.059 0.227 0.000 1.112 125 L HN 0.233 nan 8.230 nan 0.000 0.465 126 K N 2.596 123.108 120.400 0.186 0.000 2.414 126 K HA 0.067 4.386 4.320 -0.001 0.000 0.272 126 K C 0.118 176.899 176.600 0.302 0.000 0.993 126 K CA -0.161 56.249 56.287 0.204 0.000 0.964 126 K CB 0.352 32.964 32.500 0.185 0.000 0.925 126 K HN 0.438 nan 8.250 nan 0.000 0.487 127 R N 3.045 123.677 120.500 0.220 0.000 2.401 127 R HA 0.126 4.465 4.340 -0.001 0.000 0.299 127 R C -0.853 175.625 176.300 0.297 0.000 1.064 127 R CA 0.072 56.300 56.100 0.212 0.000 1.000 127 R CB 0.068 30.428 30.300 0.100 0.000 0.973 127 R HN 0.512 nan 8.270 nan 0.000 0.438 128 F N 0.530 120.623 119.950 0.238 0.000 2.685 128 F HA 0.633 5.160 4.527 -0.001 0.000 0.315 128 F C -1.436 174.534 175.800 0.284 0.000 1.126 128 F CA -0.996 57.126 58.000 0.202 0.000 0.950 128 F CB 1.453 40.547 39.000 0.156 0.000 1.360 128 F HN 0.427 nan 8.300 nan 0.000 0.469 129 S N 1.864 117.780 115.700 0.360 0.000 2.564 129 S HA 0.874 5.344 4.470 -0.001 0.000 0.274 129 S C -1.060 173.753 174.600 0.354 0.000 1.124 129 S CA -0.759 57.604 58.200 0.272 0.000 0.869 129 S CB 1.944 65.313 63.200 0.281 0.000 1.105 129 S HN 1.301 nan 8.310 nan 0.000 0.472 130 M N 0.551 120.303 119.600 0.252 0.000 2.470 130 M HA 0.729 5.209 4.480 -0.001 0.000 0.285 130 M C -1.893 174.428 176.300 0.034 0.000 1.213 130 M CA -0.991 54.404 55.300 0.159 0.000 0.901 130 M CB 1.887 34.593 32.600 0.177 0.000 1.718 130 M HN 0.346 nan 8.290 nan 0.000 0.469 131 V N 2.791 122.711 119.914 0.010 0.000 2.465 131 V HA 0.579 4.699 4.120 -0.001 0.000 0.279 131 V C -0.372 175.650 176.094 -0.120 0.000 1.045 131 V CA -0.554 61.721 62.300 -0.041 0.000 0.938 131 V CB 1.497 33.321 31.823 0.001 0.000 0.986 131 V HN 0.707 nan 8.190 nan 0.000 0.467 132 V N 5.149 124.921 119.914 -0.236 0.000 2.444 132 V HA 0.485 4.605 4.120 -0.001 0.000 0.294 132 V C -0.308 175.710 176.094 -0.127 0.000 1.022 132 V CA -0.560 61.567 62.300 -0.289 0.000 0.850 132 V CB 1.532 32.906 31.823 -0.749 0.000 0.992 132 V HN 0.930 nan 8.190 nan 0.000 0.426 133 Q N 3.247 123.020 119.800 -0.045 0.000 2.339 133 Q HA 0.338 4.678 4.340 -0.001 0.000 0.268 133 Q C -0.256 175.762 176.000 0.031 0.000 1.027 133 Q CA -0.465 55.344 55.803 0.011 0.000 0.759 133 Q CB 1.086 29.829 28.738 0.008 0.000 1.244 133 Q HN 0.858 nan 8.270 nan 0.000 0.464 134 D N 3.352 123.790 120.400 0.063 0.000 2.686 134 D HA -0.225 4.415 4.640 -0.001 0.000 0.235 134 D C 0.670 177.008 176.300 0.063 0.000 1.160 134 D CA 2.171 56.210 54.000 0.065 0.000 0.645 134 D CB -1.091 39.735 40.800 0.042 0.000 1.039 134 D HN 1.083 nan 8.370 nan 0.000 0.423 135 G N -1.352 107.501 108.800 0.088 0.000 2.176 135 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.253 135 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.253 135 G C 0.253 175.173 174.900 0.033 0.000 0.979 135 G CA 0.254 45.404 45.100 0.082 0.000 0.641 135 G HN 0.506 nan 8.290 nan 0.000 0.530 136 I N 1.514 122.088 120.570 0.008 0.000 2.404 136 I HA 0.437 4.607 4.170 -0.001 0.000 0.293 136 I C 0.857 176.956 176.117 -0.030 0.000 0.992 136 I CA -1.500 59.796 61.300 -0.006 0.000 1.149 136 I CB 1.536 39.536 38.000 0.001 0.000 1.315 136 I HN -0.113 nan 8.210 nan 0.000 0.446 137 V N 7.863 127.759 119.914 -0.029 0.000 2.479 137 V HA 0.108 4.228 4.120 -0.001 0.000 0.281 137 V C 1.380 177.462 176.094 -0.021 0.000 1.031 137 V CA -0.013 62.266 62.300 -0.035 0.000 1.038 137 V CB 0.293 32.102 31.823 -0.022 0.000 0.981 137 V HN 0.672 nan 8.190 nan 0.000 0.478 138 K N 3.197 123.585 120.400 -0.020 0.000 2.370 138 K HA 0.465 4.785 4.320 -0.001 0.000 0.194 138 K C 0.369 176.972 176.600 0.005 0.000 1.070 138 K CA 0.585 56.868 56.287 -0.006 0.000 0.998 138 K CB 1.278 33.774 32.500 -0.006 0.000 0.911 138 K HN 0.711 nan 8.250 nan 0.000 0.533 139 A N 1.095 123.922 122.820 0.011 0.000 2.547 139 A HA 0.662 4.982 4.320 -0.001 0.000 0.297 139 A C -1.933 175.681 177.584 0.050 0.000 1.056 139 A CA -0.673 51.382 52.037 0.030 0.000 0.688 139 A CB 1.495 20.518 19.000 0.038 0.000 1.282 139 A HN 0.066 nan 8.150 nan 0.000 0.400 140 L N 2.042 123.301 121.223 0.059 0.000 2.516 140 L HA 0.584 4.923 4.340 -0.001 0.000 0.267 140 L C -1.756 175.173 176.870 0.099 0.000 0.957 140 L CA -0.349 54.543 54.840 0.087 0.000 0.860 140 L CB 1.957 44.043 42.059 0.045 0.000 1.265 140 L HN 0.657 nan 8.230 nan 0.000 0.403 141 N N 4.842 123.634 118.700 0.155 0.000 2.443 141 N HA 0.551 5.291 4.740 -0.001 0.000 0.269 141 N C -1.365 174.267 175.510 0.202 0.000 0.985 141 N CA -0.330 52.809 53.050 0.148 0.000 0.921 141 N CB 2.691 41.262 38.487 0.141 0.000 1.195 141 N HN 0.343 nan 8.380 nan 0.000 0.492 142 V N 1.766 121.767 119.914 0.146 0.000 2.448 142 V HA 0.182 4.301 4.120 -0.001 0.000 0.295 142 V C 0.281 176.443 176.094 0.112 0.000 1.025 142 V CA -0.904 61.495 62.300 0.164 0.000 0.859 142 V CB 2.079 33.968 31.823 0.109 0.000 0.988 142 V HN 0.445 nan 8.190 nan 0.000 0.431 143 E N 5.964 126.232 120.200 0.114 0.000 2.465 143 E HA 0.053 4.403 4.350 -0.001 0.000 0.260 143 E C -1.559 175.076 176.600 0.058 0.000 0.980 143 E CA -1.431 55.009 56.400 0.067 0.000 0.927 143 E CB 1.043 30.776 29.700 0.054 0.000 0.934 143 E HN 0.399 nan 8.360 nan 0.000 0.459 144 P HA -0.162 nan 4.420 nan 0.000 0.218 144 P C 0.507 177.828 177.300 0.036 0.000 1.148 144 P CA 1.298 64.418 63.100 0.035 0.000 0.822 144 P CB 0.241 31.956 31.700 0.025 0.000 0.784 145 D N -2.818 117.605 120.400 0.038 0.000 2.402 145 D HA 0.182 4.821 4.640 -0.001 0.000 0.216 145 D C 1.418 177.751 176.300 0.054 0.000 1.128 145 D CA 0.165 54.189 54.000 0.041 0.000 0.833 145 D CB -0.631 40.190 40.800 0.035 0.000 0.971 145 D HN 0.202 nan 8.370 nan 0.000 0.503 146 G N 0.493 109.332 108.800 0.064 0.000 2.284 146 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.261 146 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.261 146 G C 1.135 176.090 174.900 0.091 0.000 0.997 146 G CA 1.265 46.416 45.100 0.085 0.000 0.621 146 G HN 0.817 nan 8.290 nan 0.000 0.534 147 T N -2.451 112.148 114.554 0.074 0.000 3.046 147 T HA 0.553 4.902 4.350 -0.001 0.000 0.270 147 T C 1.474 176.200 174.700 0.044 0.000 0.920 147 T CA 1.071 63.216 62.100 0.076 0.000 0.874 147 T CB 0.514 69.441 68.868 0.098 0.000 1.214 147 T HN 1.464 nan 8.240 nan 0.000 0.536 148 G N 1.374 110.189 108.800 0.026 0.000 2.611 148 G HA2 0.564 4.523 3.960 -0.001 0.000 0.273 148 G HA3 0.564 4.523 3.960 -0.001 0.000 0.273 148 G C -0.493 174.384 174.900 -0.038 0.000 1.305 148 G CA -0.749 44.353 45.100 0.004 0.000 1.010 148 G HN 0.469 nan 8.290 nan 0.000 0.509 149 L N 1.311 122.507 121.223 -0.044 0.000 2.495 149 L HA 0.333 4.673 4.340 -0.001 0.000 0.248 149 L C 0.811 177.640 176.870 -0.068 0.000 1.229 149 L CA -0.376 54.414 54.840 -0.083 0.000 0.942 149 L CB 0.796 42.823 42.059 -0.054 0.000 1.242 149 L HN 0.869 nan 8.230 nan 0.000 0.484 150 T N -4.614 109.898 114.554 -0.068 0.000 2.310 150 T HA -0.014 4.336 4.350 -0.001 0.000 0.157 150 T C 1.574 176.253 174.700 -0.035 0.000 0.772 150 T CA 0.556 62.631 62.100 -0.040 0.000 0.860 150 T CB -0.119 68.738 68.868 -0.018 0.000 2.770 150 T HN 0.350 nan 8.240 nan 0.000 0.373 151 C N 2.815 122.110 119.300 -0.008 0.000 2.432 151 C HA 0.208 4.668 4.460 -0.001 0.000 0.282 151 C C 2.822 177.837 174.990 0.041 0.000 1.388 151 C CA 0.745 59.772 59.018 0.016 0.000 1.777 151 C CB -1.923 25.837 27.740 0.033 0.000 1.882 151 C HN 0.795 nan 8.230 nan 0.000 0.520 152 S N 0.355 116.070 115.700 0.026 0.000 2.593 152 S HA 0.312 4.782 4.470 -0.001 0.000 0.217 152 S C 0.461 175.149 174.600 0.146 0.000 0.966 152 S CA -0.199 58.059 58.200 0.096 0.000 0.914 152 S CB -0.606 62.625 63.200 0.052 0.000 0.776 152 S HN 0.702 nan 8.310 nan 0.000 0.523 153 L N 0.822 122.039 121.223 -0.009 0.000 2.453 153 L HA 0.459 4.799 4.340 -0.001 0.000 0.261 153 L C 1.914 178.637 176.870 -0.246 0.000 1.179 153 L CA -0.244 54.556 54.840 -0.067 0.000 0.813 153 L CB 0.184 42.165 42.059 -0.131 0.000 1.110 153 L HN 0.218 nan 8.230 nan 0.000 0.466 154 A N 2.473 124.827 122.820 -0.776 0.000 1.917 154 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 154 A C -0.347 176.978 177.584 -0.432 0.000 1.182 154 A CA 1.674 53.066 52.037 -1.077 0.000 0.633 154 A CB -1.660 16.432 19.000 -1.514 0.000 0.819 154 A HN 0.715 nan 8.150 nan 0.000 0.448 155 P HA -0.142 nan 4.420 nan 0.000 0.218 155 P C 1.240 178.478 177.300 -0.103 0.000 1.148 155 P CA 1.492 64.493 63.100 -0.165 0.000 0.822 155 P CB -0.106 31.516 31.700 -0.130 0.000 0.784 156 N N -0.568 118.080 118.700 -0.087 0.000 2.216 156 N HA -0.099 4.640 4.740 -0.001 0.000 0.183 156 N C 1.582 177.087 175.510 -0.008 0.000 1.017 156 N CA 0.809 53.839 53.050 -0.033 0.000 0.861 156 N CB -0.820 37.659 38.487 -0.012 0.000 0.986 156 N HN 0.020 nan 8.380 nan 0.000 0.428 157 I N -0.109 120.465 120.570 0.005 0.000 2.439 157 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 157 I C 1.688 177.821 176.117 0.027 0.000 1.139 157 I CA 0.590 61.920 61.300 0.051 0.000 1.438 157 I CB 0.014 38.096 38.000 0.137 0.000 1.085 157 I HN 0.167 nan 8.210 nan 0.000 0.427 158 I N 0.350 120.914 120.570 -0.010 0.000 2.264 158 I HA -0.338 3.831 4.170 -0.001 0.000 0.248 158 I C 2.639 178.753 176.117 -0.005 0.000 1.111 158 I CA 1.731 63.024 61.300 -0.012 0.000 1.382 158 I CB -0.353 37.619 38.000 -0.046 0.000 1.060 158 I HN 0.367 nan 8.210 nan 0.000 0.418 159 S N -0.002 115.692 115.700 -0.010 0.000 2.474 159 S HA -0.194 4.275 4.470 -0.001 0.000 0.235 159 S C 1.764 176.366 174.600 0.004 0.000 0.997 159 S CA 0.950 59.147 58.200 -0.006 0.000 0.949 159 S CB -0.234 62.959 63.200 -0.011 0.000 0.766 159 S HN 0.552 nan 8.310 nan 0.000 0.517 160 Q N -0.065 119.743 119.800 0.013 0.000 2.356 160 Q HA 0.413 4.752 4.340 -0.001 0.000 0.205 160 Q C 0.257 176.269 176.000 0.020 0.000 0.901 160 Q CA -0.155 55.659 55.803 0.019 0.000 0.938 160 Q CB 0.250 29.006 28.738 0.030 0.000 1.081 160 Q HN 0.519 nan 8.270 nan 0.000 0.517 161 L N 0.000 121.235 121.223 0.021 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.853 54.840 0.021 0.000 0.813 161 L CB 0.000 42.075 42.059 0.027 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502