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 3mjd_1_D DATA FIRST_RESID -9 DATA SEQUENCE TENLYFQXXA MFIEFALKNQ VLKFGEFTLK SGRISPYFFN AGLFNTGAQL DATA SEQUENCE ATLADYYAQL IIKSDVKYDI LFGPAYKGIP LVAAISTVLA LKYNIDMPYA DATA SEQUENCE FDRKEXXXXX XXGVFVGADM TNKKVLLIDD VMTAGTAFYE SYNKLKIINA DATA SEQUENCE KIAGVVLSID RQEKAKDSDI SATKKISQDF NIPVLAVTNF ESIFEYVKEN DATA SEQUENCE LDETMIDKFK QYRQKYGS 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 -9 T HA 0.000 nan 4.350 nan 0.000 0.228 -9 T C 0.000 174.656 174.700 -0.073 0.000 1.109 -9 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 -9 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 -8 E N 0.542 120.702 120.200 -0.068 0.000 2.584 -8 E HA 0.381 4.731 4.350 -0.000 0.000 0.295 -8 E C -2.039 174.507 176.600 -0.089 0.000 1.109 -8 E CA -1.024 55.321 56.400 -0.091 0.000 0.900 -8 E CB 0.238 29.887 29.700 -0.085 0.000 1.195 -8 E HN 0.023 nan 8.360 nan 0.000 0.433 -7 N N 2.720 121.339 118.700 -0.134 0.000 2.438 -7 N HA 0.378 5.118 4.740 -0.000 0.000 0.282 -7 N C -0.814 174.521 175.510 -0.291 0.000 1.037 -7 N CA -0.337 52.593 53.050 -0.199 0.000 0.942 -7 N CB 1.010 39.363 38.487 -0.222 0.000 1.136 -7 N HN 0.547 nan 8.380 nan 0.000 0.481 -6 L N 2.794 123.872 121.223 -0.242 0.000 2.379 -6 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 -6 L C -0.075 176.626 176.870 -0.282 0.000 1.084 -6 L CA -0.797 53.927 54.840 -0.193 0.000 0.802 -6 L CB 0.497 42.508 42.059 -0.080 0.000 1.175 -6 L HN 0.467 nan 8.230 nan 0.000 0.448 -5 Y N -0.151 120.149 120.300 -0.001 0.000 2.480 -5 Y HA 0.375 4.924 4.550 -0.000 0.000 0.323 -5 Y C 0.060 175.999 175.900 0.065 0.000 1.267 -5 Y CA -0.483 57.573 58.100 -0.074 0.000 1.336 -5 Y CB 0.448 38.805 38.460 -0.172 0.000 1.361 -5 Y HN 0.334 nan 8.280 nan 0.000 0.518 -4 F N -0.038 120.019 119.950 0.178 0.000 2.969 -4 F HA -0.263 4.264 4.527 -0.000 0.000 0.273 -4 F C 0.075 175.888 175.800 0.021 0.000 0.986 -4 F CA 0.003 58.057 58.000 0.091 0.000 0.926 -4 F CB -1.500 37.552 39.000 0.087 0.000 0.887 -4 F HN 0.385 nan 8.300 nan 0.000 0.816 1 M N 0.022 119.758 119.600 0.226 0.000 2.528 1 M HA 0.403 4.883 4.480 -0.000 0.000 0.318 1 M C 0.721 177.172 176.300 0.251 0.000 1.195 1 M CA -0.504 54.956 55.300 0.268 0.000 1.000 1 M CB 0.654 33.365 32.600 0.184 0.000 1.615 1 M HN 0.797 nan 8.290 nan 0.000 0.469 2 F N 1.620 121.543 119.950 -0.044 0.000 2.134 2 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 2 F C 1.819 177.594 175.800 -0.042 0.000 1.097 2 F CA 1.631 59.424 58.000 -0.345 0.000 1.264 2 F CB 0.074 38.681 39.000 -0.655 0.000 1.001 2 F HN 0.450 nan 8.300 nan 0.000 0.479 3 I N 0.594 121.151 120.570 -0.022 0.000 2.208 3 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 3 I C 2.216 178.202 176.117 -0.218 0.000 1.097 3 I CA 1.642 62.843 61.300 -0.166 0.000 1.363 3 I CB -1.408 36.453 38.000 -0.233 0.000 1.051 3 I HN 0.303 nan 8.210 nan 0.000 0.413 4 E N 0.068 120.218 120.200 -0.083 0.000 2.110 4 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 4 E C 2.124 178.735 176.600 0.018 0.000 0.988 4 E CA 1.097 57.493 56.400 -0.006 0.000 0.804 4 E CB -0.278 29.477 29.700 0.092 0.000 0.745 4 E HN 0.407 nan 8.360 nan 0.000 0.458 5 F N 1.574 121.438 119.950 -0.142 0.000 2.146 5 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 5 F C 2.182 177.888 175.800 -0.156 0.000 1.096 5 F CA 1.359 59.289 58.000 -0.118 0.000 1.275 5 F CB -0.357 38.570 39.000 -0.121 0.000 1.008 5 F HN -0.067 nan 8.300 nan 0.000 0.480 6 A N 0.706 123.238 122.820 -0.480 0.000 1.898 6 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 6 A C 2.316 179.650 177.584 -0.417 0.000 1.181 6 A CA 1.721 53.447 52.037 -0.518 0.000 0.620 6 A CB -1.155 17.562 19.000 -0.472 0.000 0.819 6 A HN 0.495 nan 8.150 nan 0.000 0.442 7 L N -0.641 120.410 121.223 -0.287 0.000 2.027 7 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 7 L C 2.625 179.401 176.870 -0.157 0.000 1.074 7 L CA 1.891 56.615 54.840 -0.194 0.000 0.745 7 L CB -0.413 41.585 42.059 -0.102 0.000 0.898 7 L HN 0.458 nan 8.230 nan 0.000 0.433 8 K N 0.214 120.535 120.400 -0.132 0.000 2.113 8 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 8 K C 1.339 177.848 176.600 -0.151 0.000 1.047 8 K CA 1.577 57.811 56.287 -0.089 0.000 0.928 8 K CB 0.017 32.502 32.500 -0.026 0.000 0.716 8 K HN 0.329 nan 8.250 nan 0.000 0.446 9 N N 0.620 119.151 118.700 -0.281 0.000 2.268 9 N HA -0.020 4.719 4.740 -0.000 0.000 0.204 9 N C -0.500 174.782 175.510 -0.381 0.000 1.124 9 N CA 0.302 53.153 53.050 -0.332 0.000 0.838 9 N CB 1.002 39.224 38.487 -0.441 0.000 0.994 9 N HN 0.193 nan 8.380 nan 0.000 0.489 10 Q N -1.654 117.955 119.800 -0.318 0.000 2.424 10 Q HA -0.135 4.205 4.340 -0.000 0.000 0.234 10 Q C 1.272 177.036 176.000 -0.393 0.000 0.748 10 Q CA 0.426 56.062 55.803 -0.279 0.000 1.286 10 Q CB -2.454 26.164 28.738 -0.201 0.000 1.494 10 Q HN 0.237 nan 8.270 nan 0.000 0.683 11 V N -0.593 118.946 119.914 -0.625 0.000 2.379 11 V HA -0.039 4.081 4.120 -0.000 0.000 0.245 11 V C 1.132 176.774 176.094 -0.753 0.000 1.044 11 V CA 1.586 63.364 62.300 -0.869 0.000 1.036 11 V CB -0.091 30.920 31.823 -1.354 0.000 0.664 11 V HN 0.336 nan 8.190 nan 0.000 0.453 12 L N 1.031 121.944 121.223 -0.517 0.000 2.295 12 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 12 L C -0.454 176.213 176.870 -0.338 0.000 1.035 12 L CA -0.038 54.599 54.840 -0.339 0.000 0.806 12 L CB 1.023 42.947 42.059 -0.225 0.000 1.214 12 L HN 0.067 nan 8.230 nan 0.000 0.426 13 K N 4.596 124.808 120.400 -0.313 0.000 2.498 13 K HA 0.536 4.856 4.320 -0.000 0.000 0.254 13 K C -1.614 174.957 176.600 -0.047 0.000 0.933 13 K CA -0.473 55.719 56.287 -0.157 0.000 0.806 13 K CB 2.039 34.580 32.500 0.067 0.000 1.301 13 K HN 0.279 nan 8.250 nan 0.000 0.432 14 F N 0.365 120.595 119.950 0.465 0.000 2.458 14 F HA 0.712 5.239 4.527 -0.000 0.000 0.330 14 F C 1.103 177.165 175.800 0.437 0.000 1.082 14 F CA 0.056 58.374 58.000 0.531 0.000 0.995 14 F CB 2.014 41.248 39.000 0.390 0.000 1.170 14 F HN 0.789 nan 8.300 nan 0.000 0.478 15 G N 1.484 110.585 108.800 0.502 0.000 2.451 15 G HA2 0.132 4.092 3.960 -0.000 0.000 0.083 15 G HA3 0.132 4.092 3.960 -0.000 0.000 0.083 15 G C -1.420 173.368 174.900 -0.188 0.000 1.107 15 G CA -0.799 44.300 45.100 -0.001 0.000 1.117 15 G HN 0.464 nan 8.290 nan 0.000 0.454 16 E N 0.283 120.102 120.200 -0.634 0.000 2.373 16 E HA 0.513 4.863 4.350 -0.000 0.000 0.251 16 E C -1.693 174.541 176.600 -0.610 0.000 0.923 16 E CA -0.234 55.920 56.400 -0.410 0.000 0.798 16 E CB 1.450 31.025 29.700 -0.209 0.000 1.303 16 E HN 0.239 nan 8.360 nan 0.000 0.412 17 F N 0.377 120.303 119.950 -0.040 0.000 2.508 17 F HA 0.375 4.902 4.527 -0.000 0.000 0.325 17 F C 0.674 176.436 175.800 -0.064 0.000 1.090 17 F CA -0.867 57.085 58.000 -0.079 0.000 0.945 17 F CB 1.971 40.912 39.000 -0.098 0.000 1.156 17 F HN 0.002 nan 8.300 nan 0.000 0.463 18 T N 4.670 119.285 114.554 0.101 0.000 2.832 18 T HA 0.448 4.798 4.350 -0.000 0.000 0.313 18 T C 0.257 174.987 174.700 0.049 0.000 1.035 18 T CA -0.527 61.605 62.100 0.054 0.000 0.950 18 T CB -0.078 68.803 68.868 0.022 0.000 0.984 18 T HN 0.293 nan 8.240 nan 0.000 0.486 19 L N 2.656 123.903 121.223 0.040 0.000 2.474 19 L HA 0.220 4.559 4.340 -0.000 0.000 0.259 19 L C 2.050 178.930 176.870 0.016 0.000 1.232 19 L CA -0.433 54.423 54.840 0.027 0.000 0.821 19 L CB 0.367 42.423 42.059 -0.004 0.000 1.108 19 L HN 0.598 nan 8.230 nan 0.000 0.495 20 K N 0.530 120.940 120.400 0.018 0.000 2.044 20 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 20 K C 2.203 178.807 176.600 0.006 0.000 1.049 20 K CA 1.899 58.194 56.287 0.013 0.000 0.927 20 K CB -0.247 32.263 32.500 0.018 0.000 0.713 20 K HN 0.815 nan 8.250 nan 0.000 0.443 21 S N -0.705 114.994 115.700 -0.003 0.000 2.380 21 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 21 S C 1.715 176.313 174.600 -0.004 0.000 1.043 21 S CA 1.490 59.685 58.200 -0.009 0.000 1.038 21 S CB -0.446 62.735 63.200 -0.031 0.000 0.872 21 S HN 0.541 nan 8.310 nan 0.000 0.456 22 G N 0.390 109.186 108.800 -0.007 0.000 2.318 22 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.172 22 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.172 22 G C 0.065 174.971 174.900 0.009 0.000 1.002 22 G CA -0.345 44.760 45.100 0.008 0.000 0.697 22 G HN 0.557 nan 8.290 nan 0.000 0.483 23 R N 0.360 120.836 120.500 -0.040 0.000 2.643 23 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 23 R C 0.043 176.371 176.300 0.046 0.000 1.061 23 R CA -0.065 55.992 56.100 -0.072 0.000 1.107 23 R CB 0.659 30.737 30.300 -0.371 0.000 0.999 23 R HN 0.101 nan 8.270 nan 0.000 0.460 24 I N 1.874 122.531 120.570 0.145 0.000 2.307 24 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 24 I C 0.447 176.656 176.117 0.153 0.000 1.054 24 I CA 0.113 61.495 61.300 0.137 0.000 1.218 24 I CB 0.640 38.716 38.000 0.127 0.000 1.398 24 I HN 0.484 nan 8.210 nan 0.000 0.475 25 S N 8.666 124.355 115.700 -0.018 0.000 2.541 25 S HA 0.527 4.997 4.470 -0.000 0.000 0.283 25 S C -1.509 173.035 174.600 -0.094 0.000 1.196 25 S CA -1.379 56.606 58.200 -0.358 0.000 1.062 25 S CB 1.456 64.383 63.200 -0.454 0.000 1.009 25 S HN 0.430 nan 8.310 nan 0.000 0.502 26 P HA 0.129 nan 4.420 nan 0.000 0.245 26 P C -0.612 176.952 177.300 0.440 0.000 1.212 26 P CA 0.428 63.557 63.100 0.048 0.000 0.774 26 P CB -0.422 31.109 31.700 -0.282 0.000 0.999 27 Y N -2.590 117.799 120.300 0.148 0.000 2.597 27 Y HA 0.725 5.275 4.550 -0.000 0.000 0.340 27 Y C -1.857 174.012 175.900 -0.052 0.000 1.097 27 Y CA -1.988 56.242 58.100 0.217 0.000 1.037 27 Y CB 1.020 39.628 38.460 0.246 0.000 1.305 27 Y HN -0.241 nan 8.280 nan 0.000 0.463 28 F N 3.553 123.138 119.950 -0.608 0.000 2.569 28 F HA 0.741 5.268 4.527 -0.000 0.000 0.312 28 F C -2.353 173.234 175.800 -0.354 0.000 1.109 28 F CA -1.825 55.701 58.000 -0.790 0.000 0.919 28 F CB 1.902 40.008 39.000 -1.490 0.000 1.211 28 F HN 0.625 nan 8.300 nan 0.000 0.446 29 F N 6.424 125.643 119.950 -1.217 0.000 2.557 29 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 29 F C -1.567 173.631 175.800 -1.004 0.000 1.141 29 F CA -0.439 57.070 58.000 -0.818 0.000 0.922 29 F CB 1.272 40.078 39.000 -0.322 0.000 1.194 29 F HN 0.513 nan 8.300 nan 0.000 0.443 30 N N 4.328 122.315 118.700 -1.188 0.000 2.653 30 N HA 0.308 5.048 4.740 -0.000 0.000 0.261 30 N C -0.028 175.078 175.510 -0.674 0.000 1.216 30 N CA 0.280 52.894 53.050 -0.727 0.000 0.784 30 N CB 1.567 39.731 38.487 -0.538 0.000 1.327 30 N HN 0.750 nan 8.380 nan 0.000 0.539 31 A N 1.748 124.304 122.820 -0.441 0.000 2.125 31 A HA 0.038 4.357 4.320 -0.000 0.000 0.219 31 A C 1.915 179.469 177.584 -0.050 0.000 1.156 31 A CA 1.638 53.597 52.037 -0.130 0.000 0.671 31 A CB -0.649 18.567 19.000 0.361 0.000 0.794 31 A HN 0.638 nan 8.150 nan 0.000 0.459 32 G N 0.104 108.842 108.800 -0.103 0.000 2.485 32 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.221 32 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.221 32 G C 1.340 176.174 174.900 -0.110 0.000 1.115 32 G CA 1.036 46.099 45.100 -0.061 0.000 0.751 32 G HN 0.511 nan 8.290 nan 0.000 0.567 33 L N -0.390 120.675 121.223 -0.263 0.000 2.465 33 L HA 0.172 4.512 4.340 -0.000 0.000 0.224 33 L C 0.534 177.226 176.870 -0.296 0.000 1.145 33 L CA -0.264 54.394 54.840 -0.303 0.000 0.834 33 L CB -0.154 41.664 42.059 -0.401 0.000 0.944 33 L HN 0.032 nan 8.230 nan 0.000 0.451 34 F N 1.700 121.574 119.950 -0.128 0.000 2.678 34 F HA 0.036 4.562 4.527 -0.000 0.000 0.358 34 F C 1.125 176.896 175.800 -0.048 0.000 1.256 34 F CA -0.578 57.368 58.000 -0.089 0.000 1.278 34 F CB -0.785 38.209 39.000 -0.010 0.000 1.681 34 F HN 0.224 nan 8.300 nan 0.000 0.661 35 N N -0.857 117.885 118.700 0.070 0.000 2.279 35 N HA 0.048 4.788 4.740 -0.000 0.000 0.226 35 N C -0.053 175.464 175.510 0.013 0.000 1.126 35 N CA -0.140 52.927 53.050 0.027 0.000 0.846 35 N CB -0.186 38.292 38.487 -0.015 0.000 1.050 35 N HN 0.288 nan 8.380 nan 0.000 0.502 36 T N -6.112 108.456 114.554 0.023 0.000 2.916 36 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 36 T C 1.215 175.895 174.700 -0.032 0.000 1.055 36 T CA -0.507 61.584 62.100 -0.015 0.000 1.009 36 T CB 1.501 70.350 68.868 -0.031 0.000 1.118 36 T HN -0.029 nan 8.240 nan 0.000 0.497 37 G N 0.617 109.376 108.800 -0.068 0.000 2.469 37 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 37 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 37 G C 1.667 176.474 174.900 -0.154 0.000 1.150 37 G CA 0.998 46.045 45.100 -0.088 0.000 0.763 37 G HN 1.189 nan 8.290 nan 0.000 0.561 38 A N 0.263 122.897 122.820 -0.309 0.000 1.902 38 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 38 A C 2.353 179.836 177.584 -0.167 0.000 1.181 38 A CA 1.967 53.689 52.037 -0.525 0.000 0.623 38 A CB -0.412 17.903 19.000 -1.142 0.000 0.818 38 A HN 0.476 nan 8.150 nan 0.000 0.443 39 Q N -1.220 118.578 119.800 -0.004 0.000 2.079 39 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 39 Q C 2.097 178.167 176.000 0.116 0.000 0.974 39 Q CA 1.366 57.298 55.803 0.216 0.000 0.840 39 Q CB -0.300 28.617 28.738 0.299 0.000 0.898 39 Q HN 0.572 nan 8.270 nan 0.000 0.430 40 L N 0.718 121.973 121.223 0.053 0.000 2.027 40 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 40 L C 2.170 179.040 176.870 0.000 0.000 1.074 40 L CA 2.022 56.877 54.840 0.026 0.000 0.745 40 L CB -0.840 41.226 42.059 0.012 0.000 0.898 40 L HN 0.125 nan 8.230 nan 0.000 0.433 41 A N -1.486 121.321 122.820 -0.022 0.000 1.883 41 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 41 A C 2.269 179.838 177.584 -0.024 0.000 1.186 41 A CA 2.474 54.499 52.037 -0.021 0.000 0.624 41 A CB -1.275 17.707 19.000 -0.030 0.000 0.822 41 A HN 0.519 nan 8.150 nan 0.000 0.444 42 T N 0.017 114.536 114.554 -0.059 0.000 2.708 42 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 42 T C 1.851 176.518 174.700 -0.055 0.000 1.037 42 T CA 1.451 63.446 62.100 -0.175 0.000 1.146 42 T CB -0.419 68.198 68.868 -0.419 0.000 0.865 42 T HN 0.318 nan 8.240 nan 0.000 0.435 43 L N 1.709 122.947 121.223 0.025 0.000 2.012 43 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 43 L C 2.625 179.678 176.870 0.304 0.000 1.073 43 L CA 2.099 57.061 54.840 0.204 0.000 0.748 43 L CB -1.095 40.989 42.059 0.043 0.000 0.891 43 L HN 0.240 nan 8.230 nan 0.000 0.431 44 A N -1.125 121.782 122.820 0.144 0.000 1.978 44 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 44 A C 2.112 179.784 177.584 0.147 0.000 1.170 44 A CA 1.889 53.988 52.037 0.103 0.000 0.636 44 A CB -0.905 18.102 19.000 0.010 0.000 0.810 44 A HN 0.593 nan 8.150 nan 0.000 0.448 45 D N -1.611 118.844 120.400 0.092 0.000 2.117 45 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 45 D C 1.618 177.920 176.300 0.003 0.000 0.982 45 D CA 1.178 55.207 54.000 0.049 0.000 0.828 45 D CB -0.280 40.483 40.800 -0.061 0.000 0.967 45 D HN 0.527 nan 8.370 nan 0.000 0.464 46 Y N -0.646 119.677 120.300 0.039 0.000 2.224 46 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 46 Y C 2.200 178.071 175.900 -0.049 0.000 1.146 46 Y CA 1.240 59.324 58.100 -0.027 0.000 1.182 46 Y CB -0.582 37.833 38.460 -0.074 0.000 0.983 46 Y HN 0.114 nan 8.280 nan 0.000 0.524 47 Y N -1.178 119.156 120.300 0.057 0.000 2.163 47 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 47 Y C 2.554 178.433 175.900 -0.035 0.000 1.136 47 Y CA 1.094 59.189 58.100 -0.007 0.000 1.147 47 Y CB -0.661 37.797 38.460 -0.003 0.000 0.987 47 Y HN 0.072 nan 8.280 nan 0.000 0.509 48 A N -0.060 122.842 122.820 0.136 0.000 1.908 48 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 48 A C 2.041 179.543 177.584 -0.137 0.000 1.181 48 A CA 1.973 54.008 52.037 -0.004 0.000 0.627 48 A CB -0.719 18.281 19.000 0.000 0.000 0.818 48 A HN 0.556 nan 8.150 nan 0.000 0.445 49 Q N -0.784 118.935 119.800 -0.134 0.000 2.084 49 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 49 Q C 2.158 178.103 176.000 -0.091 0.000 0.978 49 Q CA 1.295 57.002 55.803 -0.160 0.000 0.844 49 Q CB -0.273 28.401 28.738 -0.105 0.000 0.898 49 Q HN 0.710 nan 8.270 nan 0.000 0.426 50 L N 0.520 121.710 121.223 -0.054 0.000 2.017 50 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 50 L C 2.175 179.022 176.870 -0.039 0.000 1.073 50 L CA 1.156 55.963 54.840 -0.054 0.000 0.745 50 L CB -0.159 41.846 42.059 -0.090 0.000 0.894 50 L HN 0.290 nan 8.230 nan 0.000 0.432 51 I N -0.065 120.490 120.570 -0.025 0.000 2.163 51 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 51 I C 2.417 178.541 176.117 0.013 0.000 1.085 51 I CA 1.619 62.918 61.300 -0.001 0.000 1.347 51 I CB -0.236 37.772 38.000 0.013 0.000 1.044 51 I HN 0.240 nan 8.210 nan 0.000 0.408 52 I N 0.439 120.984 120.570 -0.042 0.000 2.179 52 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 52 I C 2.649 178.744 176.117 -0.036 0.000 1.088 52 I CA 1.469 62.734 61.300 -0.059 0.000 1.357 52 I CB -0.380 37.515 38.000 -0.176 0.000 1.051 52 I HN 0.168 nan 8.210 nan 0.000 0.409 53 K N 0.871 121.244 120.400 -0.045 0.000 2.057 53 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 53 K C 2.301 178.896 176.600 -0.008 0.000 1.049 53 K CA 1.805 58.076 56.287 -0.026 0.000 0.931 53 K CB -0.051 32.433 32.500 -0.026 0.000 0.714 53 K HN 0.376 nan 8.250 nan 0.000 0.440 54 S N 0.455 116.152 115.700 -0.005 0.000 2.442 54 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 54 S C 0.698 175.311 174.600 0.022 0.000 1.007 54 S CA 1.423 59.627 58.200 0.005 0.000 0.965 54 S CB -0.166 63.035 63.200 0.002 0.000 0.773 54 S HN 0.477 nan 8.310 nan 0.000 0.504 55 D N -0.163 120.255 120.400 0.031 0.000 3.012 55 D HA -0.167 4.473 4.640 -0.000 0.000 0.222 55 D C -0.151 176.191 176.300 0.071 0.000 1.167 55 D CA 0.820 54.846 54.000 0.043 0.000 0.854 55 D CB -2.009 38.806 40.800 0.024 0.000 1.107 55 D HN 0.502 nan 8.370 nan 0.000 0.421 56 V N 0.602 120.575 119.914 0.097 0.000 2.673 56 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 56 V C 0.305 176.542 176.094 0.238 0.000 1.046 56 V CA 0.131 62.509 62.300 0.130 0.000 1.126 56 V CB 0.812 32.692 31.823 0.095 0.000 0.934 56 V HN 0.026 nan 8.190 nan 0.000 0.487 57 K N 7.680 128.190 120.400 0.183 0.000 2.183 57 K HA 0.481 4.801 4.320 -0.000 0.000 0.274 57 K C -0.812 175.928 176.600 0.234 0.000 1.009 57 K CA -0.046 56.326 56.287 0.142 0.000 0.888 57 K CB 1.414 33.944 32.500 0.050 0.000 1.078 57 K HN 0.850 nan 8.250 nan 0.000 0.459 58 Y N -1.613 118.692 120.300 0.007 0.000 2.713 58 Y HA 0.358 4.908 4.550 -0.000 0.000 0.335 58 Y C -0.237 175.662 175.900 -0.002 0.000 1.222 58 Y CA -0.958 57.146 58.100 0.006 0.000 1.061 58 Y CB 0.952 39.423 38.460 0.018 0.000 1.314 58 Y HN 0.327 nan 8.280 nan 0.000 0.453 59 D N 0.809 121.213 120.400 0.007 0.000 2.394 59 D HA 0.276 4.916 4.640 -0.000 0.000 0.226 59 D C -0.024 176.290 176.300 0.023 0.000 0.990 59 D CA 1.109 55.062 54.000 -0.079 0.000 0.902 59 D CB 1.369 42.145 40.800 -0.041 0.000 1.038 59 D HN 0.469 nan 8.370 nan 0.000 0.499 60 I N 1.258 121.958 120.570 0.217 0.000 2.619 60 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 60 I C -0.722 175.569 176.117 0.289 0.000 1.100 60 I CA -0.762 60.657 61.300 0.197 0.000 1.043 60 I CB 3.010 41.036 38.000 0.043 0.000 1.239 60 I HN -0.317 nan 8.210 nan 0.000 0.420 61 L N 5.301 126.675 121.223 0.251 0.000 2.313 61 L HA 0.313 4.653 4.340 -0.000 0.000 0.282 61 L C -0.772 176.208 176.870 0.182 0.000 1.092 61 L CA -0.080 54.854 54.840 0.157 0.000 0.831 61 L CB 0.430 42.576 42.059 0.144 0.000 1.159 61 L HN 0.405 nan 8.230 nan 0.000 0.442 62 F N 2.715 122.666 119.950 0.002 0.000 2.426 62 F HA 0.683 5.210 4.527 -0.000 0.000 0.348 62 F C 0.329 176.175 175.800 0.077 0.000 1.124 62 F CA -0.916 57.092 58.000 0.014 0.000 1.008 62 F CB 1.539 40.513 39.000 -0.043 0.000 1.139 62 F HN 0.316 nan 8.300 nan 0.000 0.452 63 G N 7.326 115.833 108.800 -0.488 0.000 2.588 63 G HA2 0.496 4.456 3.960 -0.000 0.000 0.312 63 G HA3 0.496 4.456 3.960 -0.000 0.000 0.312 63 G C -3.143 171.365 174.900 -0.653 0.000 1.257 63 G CA -1.664 43.205 45.100 -0.386 0.000 0.994 63 G HN 0.438 nan 8.290 nan 0.000 0.498 64 P HA 0.310 nan 4.420 nan 0.000 0.275 64 P C 0.238 177.390 177.300 -0.246 0.000 1.228 64 P CA -0.125 62.702 63.100 -0.455 0.000 0.786 64 P CB 1.447 33.016 31.700 -0.218 0.000 0.927 65 A N 2.683 125.362 122.820 -0.235 0.000 2.462 65 A HA 0.133 4.453 4.320 -0.000 0.000 0.243 65 A C 0.197 177.644 177.584 -0.230 0.000 1.076 65 A CA 0.185 51.989 52.037 -0.389 0.000 0.773 65 A CB -0.427 18.147 19.000 -0.709 0.000 1.010 65 A HN 0.575 nan 8.150 nan 0.000 0.493 66 Y N 0.669 120.941 120.300 -0.046 0.000 2.522 66 Y HA 0.043 4.593 4.550 -0.000 0.000 0.277 66 Y C 2.066 177.909 175.900 -0.095 0.000 1.104 66 Y CA 0.794 58.849 58.100 -0.075 0.000 1.260 66 Y CB 0.289 38.716 38.460 -0.056 0.000 1.151 66 Y HN 0.605 nan 8.280 nan 0.000 0.539 67 K N -0.208 120.239 120.400 0.077 0.000 2.148 67 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 67 K C 2.221 178.794 176.600 -0.045 0.000 1.050 67 K CA 1.182 57.484 56.287 0.024 0.000 0.942 67 K CB -0.905 31.622 32.500 0.045 0.000 0.724 67 K HN 0.403 nan 8.250 nan 0.000 0.446 68 G N 1.544 110.294 108.800 -0.083 0.000 2.443 68 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 68 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 68 G C 1.653 176.460 174.900 -0.156 0.000 1.131 68 G CA 0.262 45.282 45.100 -0.132 0.000 0.775 68 G HN 0.162 nan 8.290 nan 0.000 0.547 69 I N 1.622 122.057 120.570 -0.225 0.000 2.113 69 I HA -0.100 4.070 4.170 -0.000 0.000 0.238 69 I C 0.107 175.998 176.117 -0.378 0.000 1.070 69 I CA 1.147 62.169 61.300 -0.463 0.000 1.332 69 I CB -0.952 36.676 38.000 -0.621 0.000 1.044 69 I HN 0.130 nan 8.210 nan 0.000 0.402 70 P HA -0.121 nan 4.420 nan 0.000 0.221 70 P C 1.986 179.197 177.300 -0.148 0.000 1.150 70 P CA 1.446 64.442 63.100 -0.174 0.000 0.800 70 P CB -0.019 31.615 31.700 -0.109 0.000 0.787 71 L N -0.749 120.375 121.223 -0.164 0.000 2.017 71 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 71 L C 2.689 179.437 176.870 -0.202 0.000 1.073 71 L CA 1.326 56.023 54.840 -0.238 0.000 0.745 71 L CB -1.198 40.653 42.059 -0.348 0.000 0.894 71 L HN -0.172 nan 8.230 nan 0.000 0.432 72 V N 0.030 119.878 119.914 -0.110 0.000 2.407 72 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 72 V C 2.728 178.794 176.094 -0.046 0.000 1.055 72 V CA 1.738 64.029 62.300 -0.014 0.000 1.049 72 V CB -0.810 31.108 31.823 0.159 0.000 0.662 72 V HN 0.478 nan 8.190 nan 0.000 0.455 73 A N -0.003 122.783 122.820 -0.056 0.000 1.877 73 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 73 A C 2.416 179.926 177.584 -0.124 0.000 1.186 73 A CA 2.173 54.120 52.037 -0.151 0.000 0.620 73 A CB -0.777 18.148 19.000 -0.125 0.000 0.822 73 A HN 0.562 nan 8.150 nan 0.000 0.443 74 A N -0.275 122.486 122.820 -0.098 0.000 1.898 74 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 74 A C 2.124 179.681 177.584 -0.045 0.000 1.181 74 A CA 1.404 53.401 52.037 -0.067 0.000 0.620 74 A CB -0.579 18.380 19.000 -0.068 0.000 0.819 74 A HN 0.479 nan 8.150 nan 0.000 0.442 75 I N 0.789 121.319 120.570 -0.066 0.000 2.179 75 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 75 I C 2.884 179.015 176.117 0.024 0.000 1.088 75 I CA 1.704 62.991 61.300 -0.022 0.000 1.357 75 I CB -0.248 37.718 38.000 -0.057 0.000 1.051 75 I HN 0.503 nan 8.210 nan 0.000 0.409 76 S N -0.590 115.111 115.700 0.001 0.000 2.423 76 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 76 S C 1.918 176.543 174.600 0.042 0.000 1.014 76 S CA 1.599 59.823 58.200 0.039 0.000 0.965 76 S CB -0.780 62.432 63.200 0.020 0.000 0.785 76 S HN 0.370 nan 8.310 nan 0.000 0.495 77 T N 2.214 116.773 114.554 0.007 0.000 2.770 77 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 77 T C 1.921 176.648 174.700 0.044 0.000 1.039 77 T CA 1.306 63.417 62.100 0.020 0.000 1.142 77 T CB -0.525 68.340 68.868 -0.004 0.000 0.868 77 T HN 0.281 nan 8.240 nan 0.000 0.435 78 V N 1.773 121.720 119.914 0.055 0.000 2.343 78 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 78 V C 2.508 178.702 176.094 0.167 0.000 1.051 78 V CA 1.446 63.799 62.300 0.088 0.000 1.036 78 V CB -0.736 31.153 31.823 0.111 0.000 0.654 78 V HN 0.427 nan 8.190 nan 0.000 0.451 79 L N -0.101 121.237 121.223 0.193 0.000 2.042 79 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 79 L C 2.662 179.642 176.870 0.183 0.000 1.076 79 L CA 1.714 56.702 54.840 0.246 0.000 0.749 79 L CB -0.721 41.435 42.059 0.162 0.000 0.893 79 L HN 0.390 nan 8.230 nan 0.000 0.432 80 A N -0.489 122.398 122.820 0.112 0.000 1.855 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.213 80 A C 2.078 179.688 177.584 0.043 0.000 1.195 80 A CA 1.096 53.179 52.037 0.077 0.000 0.610 80 A CB -0.505 18.535 19.000 0.067 0.000 0.837 80 A HN 0.211 nan 8.150 nan 0.000 0.444 81 L N -0.223 121.014 121.223 0.024 0.000 2.027 81 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 81 L C 2.405 179.227 176.870 -0.079 0.000 1.074 81 L CA 2.335 57.167 54.840 -0.015 0.000 0.745 81 L CB -0.669 41.385 42.059 -0.008 0.000 0.898 81 L HN 0.498 nan 8.230 nan 0.000 0.433 82 K N -2.049 118.260 120.400 -0.151 0.000 2.202 82 K HA -0.062 4.258 4.320 -0.000 0.000 0.201 82 K C 1.347 177.617 176.600 -0.550 0.000 1.051 82 K CA 0.757 56.798 56.287 -0.411 0.000 0.977 82 K CB 0.128 32.251 32.500 -0.629 0.000 0.792 82 K HN 0.208 nan 8.250 nan 0.000 0.469 83 Y N 0.290 120.591 120.300 0.001 0.000 2.467 83 Y HA 0.218 4.768 4.550 -0.000 0.000 0.250 83 Y C 0.174 176.078 175.900 0.006 0.000 1.155 83 Y CA -0.400 57.701 58.100 0.002 0.000 1.249 83 Y CB 0.334 38.798 38.460 0.008 0.000 1.146 83 Y HN 0.147 nan 8.280 nan 0.000 0.524 84 N N 1.162 119.918 118.700 0.094 0.000 2.725 84 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 84 N C -1.032 174.526 175.510 0.079 0.000 1.103 84 N CA 0.502 53.591 53.050 0.065 0.000 0.707 84 N CB -1.395 37.117 38.487 0.042 0.000 1.043 84 N HN 0.448 nan 8.380 nan 0.000 0.553 85 I N 0.183 120.817 120.570 0.107 0.000 2.362 85 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 85 I C -0.025 176.139 176.117 0.079 0.000 0.994 85 I CA -0.817 60.533 61.300 0.085 0.000 1.158 85 I CB 1.412 39.469 38.000 0.096 0.000 1.315 85 I HN 0.021 nan 8.210 nan 0.000 0.451 86 D N 7.509 127.942 120.400 0.055 0.000 2.467 86 D HA 0.351 4.991 4.640 -0.000 0.000 0.220 86 D C -0.756 175.576 176.300 0.053 0.000 1.103 86 D CA -0.399 53.635 54.000 0.057 0.000 0.886 86 D CB 0.783 41.606 40.800 0.039 0.000 1.025 86 D HN 0.198 nan 8.370 nan 0.000 0.514 87 M N 4.298 123.953 119.600 0.090 0.000 2.238 87 M HA 0.478 4.958 4.480 -0.000 0.000 0.350 87 M C -2.424 173.950 176.300 0.124 0.000 1.138 87 M CA -2.301 53.059 55.300 0.099 0.000 1.040 87 M CB 1.773 34.470 32.600 0.162 0.000 1.639 87 M HN 0.102 nan 8.290 nan 0.000 0.451 88 P HA 0.271 nan 4.420 nan 0.000 0.271 88 P C -1.906 175.421 177.300 0.045 0.000 1.218 88 P CA 0.056 63.141 63.100 -0.025 0.000 0.780 88 P CB 0.185 31.841 31.700 -0.074 0.000 0.901 89 Y N -0.259 119.992 120.300 -0.081 0.000 2.609 89 Y HA 0.889 5.439 4.550 -0.000 0.000 0.342 89 Y C -1.180 174.535 175.900 -0.307 0.000 1.058 89 Y CA -1.728 56.279 58.100 -0.154 0.000 1.055 89 Y CB 1.001 39.357 38.460 -0.173 0.000 1.292 89 Y HN 0.578 nan 8.280 nan 0.000 0.476 90 A N 1.542 124.247 122.820 -0.191 0.000 2.606 90 A HA 0.851 5.171 4.320 -0.000 0.000 0.293 90 A C -2.231 175.227 177.584 -0.209 0.000 1.082 90 A CA -0.757 51.109 52.037 -0.286 0.000 0.685 90 A CB 1.143 20.108 19.000 -0.057 0.000 1.284 90 A HN 0.627 nan 8.150 nan 0.000 0.408 91 F N 0.432 120.559 119.950 0.295 0.000 2.629 91 F HA 0.647 5.174 4.527 -0.000 0.000 0.316 91 F C -0.006 176.021 175.800 0.379 0.000 1.081 91 F CA -0.865 57.249 58.000 0.190 0.000 0.954 91 F CB 1.721 40.773 39.000 0.086 0.000 1.337 91 F HN 0.724 nan 8.300 nan 0.000 0.474 92 D N -0.306 120.389 120.400 0.491 0.000 2.650 92 D HA 0.582 5.222 4.640 -0.000 0.000 0.255 92 D C -0.963 175.380 176.300 0.072 0.000 1.135 92 D CA -0.814 53.391 54.000 0.343 0.000 1.099 92 D CB 1.082 42.123 40.800 0.402 0.000 1.273 92 D HN 0.519 nan 8.370 nan 0.000 0.628 93 R N -1.063 119.410 120.500 -0.045 0.000 2.711 93 R HA 0.341 4.681 4.340 -0.000 0.000 0.284 93 R C 0.511 176.720 176.300 -0.153 0.000 0.968 93 R CA -0.913 55.113 56.100 -0.124 0.000 0.924 93 R CB 1.747 31.997 30.300 -0.084 0.000 1.162 93 R HN 0.270 nan 8.270 nan 0.000 0.465 94 K N 1.898 122.159 120.400 -0.231 0.000 2.097 94 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 94 K C -0.033 176.532 176.600 -0.057 0.000 1.050 94 K CA 1.282 57.473 56.287 -0.159 0.000 0.938 94 K CB -0.134 32.273 32.500 -0.154 0.000 0.718 94 K HN 0.701 nan 8.250 nan 0.000 0.442 104 V N 1.289 121.090 119.914 -0.188 0.000 2.307 104 V HA 0.239 4.359 4.120 -0.000 0.000 0.245 104 V C 0.916 176.686 176.094 -0.540 0.000 1.045 104 V CA 1.388 63.419 62.300 -0.450 0.000 1.024 104 V CB -0.535 30.863 31.823 -0.707 0.000 0.651 104 V HN 0.197 nan 8.190 nan 0.000 0.449 105 F N -1.145 118.823 119.950 0.029 0.000 2.556 105 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 105 F C -0.123 175.707 175.800 0.051 0.000 1.059 105 F CA -1.206 56.829 58.000 0.057 0.000 0.953 105 F CB 1.597 40.610 39.000 0.021 0.000 1.227 105 F HN -0.148 nan 8.300 nan 0.000 0.478 106 V N -0.998 119.091 119.914 0.291 0.000 3.102 106 V HA 1.053 5.173 4.120 -0.000 0.000 0.312 106 V C -0.009 176.107 176.094 0.036 0.000 1.135 106 V CA -0.438 61.960 62.300 0.163 0.000 1.022 106 V CB 0.923 32.870 31.823 0.205 0.000 1.056 106 V HN 1.479 nan 8.190 nan 0.000 0.436 107 G N 0.752 109.515 108.800 -0.062 0.000 2.508 107 G HA2 0.333 4.293 3.960 -0.000 0.000 0.220 107 G HA3 0.333 4.293 3.960 -0.000 0.000 0.220 107 G C 0.286 175.036 174.900 -0.250 0.000 1.287 107 G CA -0.079 44.851 45.100 -0.282 0.000 0.916 107 G HN 2.421 nan 8.290 nan 0.000 0.574 108 A N 0.005 122.615 122.820 -0.351 0.000 2.498 108 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 108 A C 0.533 178.018 177.584 -0.165 0.000 1.068 108 A CA 1.071 52.966 52.037 -0.238 0.000 0.766 108 A CB 0.229 19.080 19.000 -0.248 0.000 1.003 108 A HN 1.092 nan 8.150 nan 0.000 0.497 109 D N 2.130 122.454 120.400 -0.126 0.000 2.382 109 D HA 0.167 4.807 4.640 -0.000 0.000 0.259 109 D C 0.748 176.961 176.300 -0.145 0.000 1.224 109 D CA 0.387 54.320 54.000 -0.112 0.000 0.894 109 D CB 0.383 41.136 40.800 -0.078 0.000 1.127 109 D HN 0.459 nan 8.370 nan 0.000 0.487 110 M N 1.630 121.105 119.600 -0.210 0.000 2.495 110 M HA 0.019 4.499 4.480 -0.000 0.000 0.237 110 M C 0.638 176.810 176.300 -0.212 0.000 1.131 110 M CA 0.057 55.206 55.300 -0.251 0.000 1.032 110 M CB 0.279 32.623 32.600 -0.427 0.000 1.513 110 M HN 0.184 nan 8.290 nan 0.000 0.488 111 T N 2.639 117.096 114.554 -0.162 0.000 2.871 111 T HA -0.021 4.329 4.350 -0.000 0.000 0.296 111 T C 0.645 175.289 174.700 -0.094 0.000 0.998 111 T CA 0.307 62.336 62.100 -0.118 0.000 1.162 111 T CB -0.009 68.813 68.868 -0.076 0.000 0.947 111 T HN 0.412 nan 8.240 nan 0.000 0.536 112 N N 1.166 119.815 118.700 -0.085 0.000 2.714 112 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 112 N C -0.335 175.138 175.510 -0.062 0.000 1.117 112 N CA 1.126 54.139 53.050 -0.062 0.000 0.719 112 N CB -0.563 37.896 38.487 -0.046 0.000 1.081 112 N HN 0.503 nan 8.380 nan 0.000 0.557 113 K N 0.620 120.970 120.400 -0.082 0.000 2.258 113 K HA 0.452 4.772 4.320 -0.000 0.000 0.236 113 K C 0.464 177.032 176.600 -0.055 0.000 1.008 113 K CA -0.531 55.716 56.287 -0.067 0.000 0.869 113 K CB 1.614 34.066 32.500 -0.081 0.000 1.171 113 K HN 0.006 nan 8.250 nan 0.000 0.447 114 K N 1.101 121.492 120.400 -0.016 0.000 2.185 114 K HA 0.380 4.700 4.320 -0.000 0.000 0.269 114 K C -0.248 176.390 176.600 0.062 0.000 0.987 114 K CA -0.720 55.581 56.287 0.023 0.000 0.865 114 K CB 1.531 34.066 32.500 0.057 0.000 1.090 114 K HN 0.433 nan 8.250 nan 0.000 0.450 115 V N 0.749 120.688 119.914 0.042 0.000 2.914 115 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 115 V C -1.207 174.925 176.094 0.064 0.000 1.084 115 V CA -1.205 61.137 62.300 0.070 0.000 0.963 115 V CB 1.684 33.483 31.823 -0.040 0.000 1.025 115 V HN 0.588 nan 8.190 nan 0.000 0.432 116 L N 4.362 125.586 121.223 0.000 0.000 2.280 116 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 116 L C -0.500 176.372 176.870 0.003 0.000 1.023 116 L CA -0.388 54.371 54.840 -0.135 0.000 0.819 116 L CB 1.118 42.806 42.059 -0.619 0.000 1.212 116 L HN 0.896 nan 8.230 nan 0.000 0.420 117 L N 6.022 127.293 121.223 0.081 0.000 2.281 117 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 117 L C -0.887 176.025 176.870 0.070 0.000 1.074 117 L CA -0.254 54.677 54.840 0.152 0.000 0.817 117 L CB 0.418 42.598 42.059 0.202 0.000 1.168 117 L HN 0.491 nan 8.230 nan 0.000 0.434 118 I N 4.984 125.563 120.570 0.016 0.000 2.378 118 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 118 I C -0.241 175.879 176.117 0.004 0.000 0.992 118 I CA -0.156 61.156 61.300 0.019 0.000 1.154 118 I CB 1.209 39.176 38.000 -0.054 0.000 1.315 118 I HN 0.609 nan 8.210 nan 0.000 0.448 119 D N 2.990 123.445 120.400 0.091 0.000 2.752 119 D HA 0.187 4.827 4.640 -0.000 0.000 0.313 119 D C 0.151 176.553 176.300 0.171 0.000 1.225 119 D CA -0.250 53.798 54.000 0.079 0.000 0.976 119 D CB 2.442 43.287 40.800 0.075 0.000 1.443 119 D HN 0.461 nan 8.370 nan 0.000 0.515 120 D N -0.735 119.753 120.400 0.146 0.000 2.232 120 D HA 0.066 4.706 4.640 -0.000 0.000 0.220 120 D C 0.540 176.938 176.300 0.162 0.000 0.982 120 D CA 1.389 55.507 54.000 0.197 0.000 0.892 120 D CB 0.322 41.214 40.800 0.153 0.000 1.040 120 D HN 0.218 nan 8.370 nan 0.000 0.463 121 V N -2.066 117.916 119.914 0.114 0.000 3.160 121 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 121 V C -0.884 175.254 176.094 0.074 0.000 1.181 121 V CA -1.078 61.269 62.300 0.079 0.000 1.047 121 V CB 2.001 33.864 31.823 0.066 0.000 1.068 121 V HN 0.172 nan 8.190 nan 0.000 0.441 122 M N 2.878 122.513 119.600 0.057 0.000 2.060 122 M HA 0.404 4.883 4.480 -0.000 0.000 0.275 122 M C 0.238 176.567 176.300 0.049 0.000 0.919 122 M CA 0.117 55.456 55.300 0.065 0.000 0.970 122 M CB 1.708 34.345 32.600 0.061 0.000 1.670 122 M HN 1.079 nan 8.290 nan 0.000 0.440 123 T N 0.659 115.245 114.554 0.053 0.000 3.014 123 T HA 0.632 4.982 4.350 -0.000 0.000 0.250 123 T C 0.489 175.218 174.700 0.047 0.000 1.060 123 T CA 0.391 62.516 62.100 0.041 0.000 1.040 123 T CB 0.305 69.193 68.868 0.034 0.000 0.971 123 T HN 0.614 nan 8.240 nan 0.000 0.497 124 A N -0.158 122.702 122.820 0.068 0.000 2.569 124 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 124 A C 1.115 178.770 177.584 0.119 0.000 1.136 124 A CA -0.332 51.752 52.037 0.079 0.000 0.710 124 A CB 0.715 19.761 19.000 0.076 0.000 1.303 124 A HN 0.164 nan 8.150 nan 0.000 0.413 125 G N -0.801 108.086 108.800 0.145 0.000 2.712 125 G HA2 0.164 4.124 3.960 -0.000 0.000 0.212 125 G HA3 0.164 4.124 3.960 -0.000 0.000 0.212 125 G C 0.957 176.073 174.900 0.359 0.000 1.142 125 G CA 1.529 46.781 45.100 0.253 0.000 0.789 125 G HN 0.729 nan 8.290 nan 0.000 0.535 126 T N 1.946 116.637 114.554 0.228 0.000 2.635 126 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 126 T C 2.801 177.649 174.700 0.246 0.000 1.040 126 T CA 1.723 63.950 62.100 0.211 0.000 1.156 126 T CB -0.409 68.534 68.868 0.126 0.000 0.863 126 T HN 0.346 nan 8.240 nan 0.000 0.430 127 A N 0.670 123.613 122.820 0.205 0.000 1.930 127 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 127 A C 2.042 179.745 177.584 0.198 0.000 1.175 127 A CA 1.237 53.379 52.037 0.175 0.000 0.627 127 A CB -0.969 18.114 19.000 0.138 0.000 0.815 127 A HN 0.484 nan 8.150 nan 0.000 0.443 128 F N -0.771 119.242 119.950 0.104 0.000 2.102 128 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 128 F C 2.074 177.883 175.800 0.015 0.000 1.105 128 F CA 1.829 59.837 58.000 0.013 0.000 1.239 128 F CB -0.350 38.593 39.000 -0.095 0.000 0.991 128 F HN 0.302 nan 8.300 nan 0.000 0.474 129 Y N 0.945 121.389 120.300 0.240 0.000 2.274 129 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 129 Y C 2.391 178.373 175.900 0.137 0.000 1.145 129 Y CA 1.865 60.104 58.100 0.233 0.000 1.203 129 Y CB -0.607 38.022 38.460 0.281 0.000 0.984 129 Y HN 0.194 nan 8.280 nan 0.000 0.533 130 E N -0.669 119.662 120.200 0.219 0.000 2.058 130 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 130 E C 2.327 178.965 176.600 0.065 0.000 0.997 130 E CA 1.623 58.101 56.400 0.130 0.000 0.801 130 E CB -0.232 29.535 29.700 0.111 0.000 0.746 130 E HN 0.316 nan 8.360 nan 0.000 0.450 131 S N 0.270 115.979 115.700 0.015 0.000 2.355 131 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 131 S C 1.764 176.267 174.600 -0.161 0.000 1.031 131 S CA 1.111 59.309 58.200 -0.004 0.000 0.993 131 S CB -0.433 62.788 63.200 0.035 0.000 0.859 131 S HN 0.358 nan 8.310 nan 0.000 0.453 132 Y N 3.505 123.533 120.300 -0.453 0.000 2.081 132 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 132 Y C 2.023 177.836 175.900 -0.145 0.000 1.163 132 Y CA 1.800 59.643 58.100 -0.429 0.000 1.135 132 Y CB -0.740 37.363 38.460 -0.594 0.000 0.970 132 Y HN 0.185 nan 8.280 nan 0.000 0.498 133 N N 0.557 119.128 118.700 -0.214 0.000 2.120 133 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 133 N C 1.704 177.111 175.510 -0.172 0.000 1.024 133 N CA 1.836 54.755 53.050 -0.219 0.000 0.852 133 N CB -0.316 38.193 38.487 0.036 0.000 1.003 133 N HN 0.480 nan 8.380 nan 0.000 0.424 134 K N 0.578 120.932 120.400 -0.076 0.000 2.057 134 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 134 K C 2.114 178.757 176.600 0.073 0.000 1.050 134 K CA 0.653 56.954 56.287 0.023 0.000 0.935 134 K CB -0.086 32.470 32.500 0.093 0.000 0.715 134 K HN 0.097 nan 8.250 nan 0.000 0.439 135 L N 0.978 122.146 121.223 -0.093 0.000 2.156 135 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 135 L C 2.499 179.229 176.870 -0.234 0.000 1.095 135 L CA 0.949 55.643 54.840 -0.243 0.000 0.770 135 L CB -0.261 41.544 42.059 -0.424 0.000 0.914 135 L HN 0.134 nan 8.230 nan 0.000 0.439 136 K N 1.059 121.273 120.400 -0.310 0.000 2.147 136 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 136 K C 2.062 178.567 176.600 -0.157 0.000 1.049 136 K CA 1.240 57.354 56.287 -0.289 0.000 0.936 136 K CB -0.063 32.127 32.500 -0.518 0.000 0.722 136 K HN 0.241 nan 8.250 nan 0.000 0.446 137 I N 1.563 122.062 120.570 -0.117 0.000 2.335 137 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 137 I C 1.912 178.009 176.117 -0.032 0.000 1.129 137 I CA 1.156 62.425 61.300 -0.052 0.000 1.402 137 I CB -0.174 37.815 38.000 -0.020 0.000 1.069 137 I HN 0.296 nan 8.210 nan 0.000 0.424 138 I N -2.186 118.360 120.570 -0.039 0.000 3.891 138 I HA 0.278 4.448 4.170 -0.000 0.000 0.331 138 I C 0.551 176.615 176.117 -0.088 0.000 1.406 138 I CA -0.178 61.093 61.300 -0.049 0.000 1.139 138 I CB -0.229 37.745 38.000 -0.042 0.000 1.056 138 I HN 0.152 nan 8.210 nan 0.000 0.399 139 N N 2.277 120.924 118.700 -0.088 0.000 2.727 139 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 139 N C -0.313 175.136 175.510 -0.102 0.000 1.048 139 N CA 0.818 53.821 53.050 -0.078 0.000 0.714 139 N CB -0.887 37.570 38.487 -0.049 0.000 0.959 139 N HN 0.752 nan 8.380 nan 0.000 0.544 140 A N 0.877 123.602 122.820 -0.157 0.000 2.260 140 A HA 0.540 4.860 4.320 -0.000 0.000 0.314 140 A C 0.141 177.637 177.584 -0.146 0.000 1.257 140 A CA -0.548 51.374 52.037 -0.193 0.000 0.871 140 A CB 0.673 19.467 19.000 -0.343 0.000 1.166 140 A HN 0.318 nan 8.150 nan 0.000 0.522 141 K N 2.442 122.795 120.400 -0.078 0.000 2.183 141 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 141 K C -0.857 175.737 176.600 -0.010 0.000 1.009 141 K CA -0.174 56.108 56.287 -0.007 0.000 0.888 141 K CB 1.614 34.135 32.500 0.034 0.000 1.078 141 K HN 0.668 nan 8.250 nan 0.000 0.459 142 I N 2.919 123.499 120.570 0.016 0.000 2.379 142 I HA -0.006 4.164 4.170 -0.000 0.000 0.290 142 I C 1.088 177.256 176.117 0.086 0.000 1.063 142 I CA 0.147 61.462 61.300 0.024 0.000 1.351 142 I CB 1.205 39.204 38.000 -0.001 0.000 1.410 142 I HN 0.800 nan 8.210 nan 0.000 0.505 143 A N 5.190 128.058 122.820 0.079 0.000 2.132 143 A HA 0.548 4.868 4.320 -0.000 0.000 0.213 143 A C 0.984 178.616 177.584 0.080 0.000 1.154 143 A CA 0.717 52.809 52.037 0.092 0.000 0.753 143 A CB 0.029 19.100 19.000 0.118 0.000 0.826 143 A HN 0.847 nan 8.150 nan 0.000 0.469 144 G N -2.401 106.441 108.800 0.071 0.000 2.356 144 G HA2 0.463 4.423 3.960 -0.000 0.000 0.294 144 G HA3 0.463 4.423 3.960 -0.000 0.000 0.294 144 G C -1.808 173.130 174.900 0.064 0.000 1.423 144 G CA -0.076 45.055 45.100 0.053 0.000 0.806 144 G HN 0.495 nan 8.290 nan 0.000 0.527 145 V N -0.366 119.579 119.914 0.052 0.000 2.709 145 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 145 V C -0.426 175.689 176.094 0.034 0.000 1.062 145 V CA -0.746 61.598 62.300 0.073 0.000 0.901 145 V CB 1.806 33.688 31.823 0.099 0.000 1.003 145 V HN 0.800 nan 8.190 nan 0.000 0.425 146 V N 5.792 125.741 119.914 0.058 0.000 2.531 146 V HA 0.599 4.719 4.120 -0.000 0.000 0.301 146 V C -0.399 175.773 176.094 0.131 0.000 1.034 146 V CA -0.392 61.942 62.300 0.056 0.000 0.865 146 V CB 1.599 33.474 31.823 0.087 0.000 0.995 146 V HN 0.672 nan 8.190 nan 0.000 0.424 147 L N 2.692 123.920 121.223 0.008 0.000 2.279 147 L HA 0.541 4.881 4.340 -0.000 0.000 0.262 147 L C 1.460 178.204 176.870 -0.209 0.000 1.019 147 L CA -0.496 54.361 54.840 0.028 0.000 0.823 147 L CB 2.241 44.303 42.059 0.005 0.000 1.358 147 L HN 0.704 nan 8.230 nan 0.000 0.432 148 S N 0.351 116.018 115.700 -0.055 0.000 2.377 148 S HA 0.106 4.576 4.470 -0.000 0.000 0.223 148 S C 0.416 174.854 174.600 -0.270 0.000 1.030 148 S CA 0.471 58.588 58.200 -0.138 0.000 0.970 148 S CB 0.179 63.574 63.200 0.326 0.000 0.830 148 S HN 0.517 nan 8.310 nan 0.000 0.473 149 I N 0.589 121.018 120.570 -0.234 0.000 2.752 149 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 149 I C -2.267 173.751 176.117 -0.165 0.000 1.219 149 I CA -0.695 60.398 61.300 -0.346 0.000 1.030 149 I CB 2.271 39.834 38.000 -0.728 0.000 1.259 149 I HN -0.048 nan 8.210 nan 0.000 0.423 150 D N 6.373 126.705 120.400 -0.114 0.000 2.441 150 D HA 0.347 4.987 4.640 -0.000 0.000 0.231 150 D C 0.581 176.910 176.300 0.048 0.000 1.073 150 D CA -0.335 53.649 54.000 -0.028 0.000 0.850 150 D CB 1.259 42.047 40.800 -0.020 0.000 1.062 150 D HN 0.492 nan 8.370 nan 0.000 0.524 151 R N 2.115 122.664 120.500 0.081 0.000 2.316 151 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 151 R C 0.301 176.704 176.300 0.171 0.000 1.029 151 R CA 0.219 56.446 56.100 0.213 0.000 1.018 151 R CB -0.055 30.355 30.300 0.184 0.000 0.888 151 R HN 0.560 nan 8.270 nan 0.000 0.471 152 Q N 0.731 120.579 119.800 0.079 0.000 2.435 152 Q HA -0.226 4.114 4.340 -0.000 0.000 0.312 152 Q C -0.606 175.361 176.000 -0.056 0.000 1.333 152 Q CA 0.941 56.754 55.803 0.016 0.000 0.883 152 Q CB -1.122 27.642 28.738 0.045 0.000 1.170 152 Q HN 0.456 nan 8.270 nan 0.000 0.443 153 E N 0.310 120.500 120.200 -0.017 0.000 2.288 153 E HA 0.367 4.717 4.350 -0.000 0.000 0.268 153 E C -0.905 175.690 176.600 -0.009 0.000 0.885 153 E CA -0.969 55.416 56.400 -0.025 0.000 0.767 153 E CB 1.318 31.043 29.700 0.042 0.000 1.220 153 E HN 0.090 nan 8.360 nan 0.000 0.427 154 K N 1.549 121.947 120.400 -0.004 0.000 2.484 154 K HA 0.182 4.502 4.320 -0.000 0.000 0.280 154 K C -0.019 176.591 176.600 0.015 0.000 1.013 154 K CA 0.042 56.334 56.287 0.009 0.000 1.029 154 K CB 0.716 33.230 32.500 0.024 0.000 0.902 154 K HN 0.502 nan 8.250 nan 0.000 0.481 155 A N 3.560 126.388 122.820 0.014 0.000 2.366 155 A HA 0.082 4.402 4.320 -0.000 0.000 0.250 155 A C -0.150 177.446 177.584 0.020 0.000 1.099 155 A CA -0.305 51.742 52.037 0.017 0.000 0.794 155 A CB 0.274 19.287 19.000 0.022 0.000 1.056 155 A HN 0.522 nan 8.150 nan 0.000 0.499 156 K N 1.513 121.925 120.400 0.019 0.000 2.447 156 K HA 0.103 4.423 4.320 -0.000 0.000 0.281 156 K C -0.583 176.029 176.600 0.020 0.000 1.031 156 K CA 0.270 56.569 56.287 0.020 0.000 1.019 156 K CB -0.006 32.504 32.500 0.017 0.000 0.918 156 K HN 0.637 nan 8.250 nan 0.000 0.476 157 D N 0.242 120.655 120.400 0.022 0.000 2.708 157 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 157 D C -0.301 176.005 176.300 0.010 0.000 1.146 157 D CA 1.098 55.107 54.000 0.016 0.000 0.662 157 D CB -0.841 39.966 40.800 0.012 0.000 1.059 157 D HN 0.510 nan 8.370 nan 0.000 0.428 158 S N -1.191 114.516 115.700 0.011 0.000 2.638 158 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 158 S C 0.205 174.805 174.600 0.000 0.000 1.157 158 S CA -0.493 57.711 58.200 0.006 0.000 0.826 158 S CB 2.312 65.518 63.200 0.009 0.000 1.139 158 S HN -0.095 nan 8.310 nan 0.000 0.474 159 D N 0.623 121.019 120.400 -0.006 0.000 2.305 159 D HA 0.245 4.885 4.640 -0.000 0.000 0.206 159 D C 0.796 177.086 176.300 -0.017 0.000 0.974 159 D CA 0.757 54.748 54.000 -0.015 0.000 0.871 159 D CB 0.038 40.827 40.800 -0.017 0.000 0.947 159 D HN 0.629 nan 8.370 nan 0.000 0.516 160 I N -2.441 118.123 120.570 -0.010 0.000 3.239 160 I HA 0.479 4.648 4.170 -0.000 0.000 0.314 160 I C -0.092 176.022 176.117 -0.005 0.000 1.126 160 I CA -1.268 60.025 61.300 -0.012 0.000 0.973 160 I CB 1.785 39.778 38.000 -0.012 0.000 1.252 160 I HN -0.201 nan 8.210 nan 0.000 0.463 161 S N 1.568 117.263 115.700 -0.008 0.000 2.579 161 S HA 0.418 4.887 4.470 -0.000 0.000 0.275 161 S C 1.095 175.697 174.600 0.002 0.000 1.345 161 S CA -0.077 58.122 58.200 -0.002 0.000 1.031 161 S CB 1.458 64.655 63.200 -0.005 0.000 0.892 161 S HN 0.988 nan 8.310 nan 0.000 0.529 162 A N 2.076 124.902 122.820 0.010 0.000 1.933 162 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 162 A C 2.420 179.995 177.584 -0.015 0.000 1.175 162 A CA 1.941 53.987 52.037 0.016 0.000 0.628 162 A CB -1.934 17.087 19.000 0.035 0.000 0.814 162 A HN 1.124 nan 8.150 nan 0.000 0.444 163 T N -1.573 112.968 114.554 -0.020 0.000 2.746 163 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 163 T C 1.894 176.562 174.700 -0.054 0.000 1.039 163 T CA 1.630 63.702 62.100 -0.047 0.000 1.142 163 T CB -0.270 68.582 68.868 -0.028 0.000 0.866 163 T HN 0.525 nan 8.240 nan 0.000 0.444 164 K N 1.342 121.724 120.400 -0.030 0.000 2.057 164 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 164 K C 2.543 179.127 176.600 -0.027 0.000 1.050 164 K CA 1.217 57.488 56.287 -0.026 0.000 0.935 164 K CB -0.179 32.312 32.500 -0.016 0.000 0.715 164 K HN 0.390 nan 8.250 nan 0.000 0.439 165 K N 0.483 120.873 120.400 -0.018 0.000 2.063 165 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 165 K C 1.968 178.566 176.600 -0.004 0.000 1.048 165 K CA 1.312 57.597 56.287 -0.002 0.000 0.928 165 K CB 0.012 32.525 32.500 0.022 0.000 0.713 165 K HN 0.094 nan 8.250 nan 0.000 0.442 166 I N 0.918 121.451 120.570 -0.061 0.000 2.252 166 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 166 I C 2.517 178.569 176.117 -0.108 0.000 1.102 166 I CA 1.186 62.386 61.300 -0.167 0.000 1.385 166 I CB -1.363 36.292 38.000 -0.575 0.000 1.064 166 I HN 0.266 nan 8.210 nan 0.000 0.414 167 S N 0.228 115.865 115.700 -0.105 0.000 2.370 167 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 167 S C 1.963 176.554 174.600 -0.014 0.000 1.033 167 S CA 1.573 59.740 58.200 -0.055 0.000 1.011 167 S CB -0.015 63.158 63.200 -0.045 0.000 0.852 167 S HN 0.501 nan 8.310 nan 0.000 0.457 168 Q N 0.034 119.823 119.800 -0.019 0.000 2.020 168 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 168 Q C 1.857 177.832 176.000 -0.041 0.000 0.974 168 Q CA 1.547 57.337 55.803 -0.022 0.000 0.829 168 Q CB -0.268 28.456 28.738 -0.023 0.000 0.894 168 Q HN 0.488 nan 8.270 nan 0.000 0.433 169 D N 0.038 120.407 120.400 -0.053 0.000 2.144 169 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 169 D C 1.207 177.298 176.300 -0.348 0.000 0.984 169 D CA 1.194 55.086 54.000 -0.180 0.000 0.834 169 D CB -0.053 40.640 40.800 -0.178 0.000 0.955 169 D HN 0.184 nan 8.370 nan 0.000 0.465 170 F N -0.285 119.585 119.950 -0.133 0.000 2.749 170 F HA 0.144 4.671 4.527 -0.000 0.000 0.300 170 F C 0.144 175.908 175.800 -0.061 0.000 1.103 170 F CA -0.227 57.704 58.000 -0.115 0.000 1.342 170 F CB -0.251 38.656 39.000 -0.154 0.000 1.098 170 F HN -0.213 nan 8.300 nan 0.000 0.586 171 N N 1.051 119.791 118.700 0.066 0.000 2.758 171 N HA -0.206 4.533 4.740 -0.000 0.000 0.248 171 N C -0.807 174.739 175.510 0.059 0.000 1.076 171 N CA 0.910 53.985 53.050 0.041 0.000 0.696 171 N CB -1.707 36.793 38.487 0.022 0.000 0.979 171 N HN 0.486 nan 8.380 nan 0.000 0.550 172 I N -4.620 115.985 120.570 0.059 0.000 2.934 172 I HA 0.771 4.941 4.170 -0.000 0.000 0.306 172 I C -2.609 173.518 176.117 0.018 0.000 1.110 172 I CA -2.567 58.764 61.300 0.051 0.000 1.019 172 I CB 2.674 40.720 38.000 0.077 0.000 1.227 172 I HN -0.299 nan 8.210 nan 0.000 0.434 173 P HA 0.180 nan 4.420 nan 0.000 0.276 173 P C -0.710 176.584 177.300 -0.009 0.000 1.230 173 P CA -0.217 62.885 63.100 0.002 0.000 0.776 173 P CB 1.671 33.376 31.700 0.008 0.000 0.888 174 V N 4.824 124.724 119.914 -0.024 0.000 2.304 174 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 174 V C 0.159 176.234 176.094 -0.031 0.000 1.018 174 V CA -0.530 61.751 62.300 -0.032 0.000 0.814 174 V CB 0.876 32.665 31.823 -0.057 0.000 1.021 174 V HN 0.371 nan 8.190 nan 0.000 0.440 175 L N 3.720 124.922 121.223 -0.034 0.000 2.375 175 L HA 0.940 5.280 4.340 -0.000 0.000 0.268 175 L C 0.346 177.161 176.870 -0.092 0.000 1.058 175 L CA -0.322 54.484 54.840 -0.056 0.000 0.803 175 L CB 1.597 43.623 42.059 -0.054 0.000 1.212 175 L HN 0.709 nan 8.230 nan 0.000 0.451 176 A N 1.191 123.930 122.820 -0.134 0.000 2.520 176 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 176 A C 0.572 177.976 177.584 -0.300 0.000 1.051 176 A CA -0.444 51.465 52.037 -0.214 0.000 0.690 176 A CB 1.201 20.101 19.000 -0.167 0.000 1.281 176 A HN 0.415 nan 8.150 nan 0.000 0.402 177 V N 0.661 120.283 119.914 -0.487 0.000 2.392 177 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 177 V C 1.400 177.172 176.094 -0.538 0.000 1.059 177 V CA 2.684 64.612 62.300 -0.620 0.000 1.051 177 V CB -0.354 30.871 31.823 -0.997 0.000 0.658 177 V HN 0.994 nan 8.190 nan 0.000 0.455 178 T N -0.699 113.593 114.554 -0.436 0.000 2.841 178 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 178 T C -1.497 173.098 174.700 -0.175 0.000 1.166 178 T CA -0.448 61.510 62.100 -0.236 0.000 1.007 178 T CB 1.838 70.648 68.868 -0.097 0.000 1.253 178 T HN 0.561 nan 8.240 nan 0.000 0.511 179 N N 0.011 118.666 118.700 -0.075 0.000 2.927 179 N HA 0.310 5.050 4.740 -0.000 0.000 0.248 179 N C 0.091 175.654 175.510 0.088 0.000 1.443 179 N CA -0.951 52.103 53.050 0.006 0.000 0.870 179 N CB 0.025 38.532 38.487 0.034 0.000 1.444 179 N HN 0.481 nan 8.380 nan 0.000 0.519 180 F N 0.478 120.448 119.950 0.034 0.000 2.154 180 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 180 F C 2.184 178.054 175.800 0.116 0.000 1.087 180 F CA 2.303 60.341 58.000 0.063 0.000 1.274 180 F CB 0.140 39.218 39.000 0.131 0.000 1.009 180 F HN 0.816 nan 8.300 nan 0.000 0.485 181 E N 0.193 120.579 120.200 0.310 0.000 2.051 181 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 181 E C 2.148 178.812 176.600 0.106 0.000 0.991 181 E CA 2.050 58.597 56.400 0.245 0.000 0.799 181 E CB -0.606 29.227 29.700 0.220 0.000 0.748 181 E HN 0.368 nan 8.360 nan 0.000 0.449 182 S N -0.179 115.557 115.700 0.060 0.000 2.368 182 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 182 S C 1.980 176.588 174.600 0.013 0.000 1.029 182 S CA 1.162 59.384 58.200 0.037 0.000 0.988 182 S CB -0.313 62.909 63.200 0.036 0.000 0.838 182 S HN 0.305 nan 8.310 nan 0.000 0.462 183 I N 0.380 120.926 120.570 -0.040 0.000 2.226 183 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 183 I C 2.121 178.150 176.117 -0.146 0.000 1.100 183 I CA 1.220 62.487 61.300 -0.056 0.000 1.374 183 I CB -0.308 37.592 38.000 -0.167 0.000 1.057 183 I HN 0.233 nan 8.210 nan 0.000 0.413 184 F N 1.974 121.639 119.950 -0.475 0.000 2.234 184 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 184 F C 2.450 178.041 175.800 -0.348 0.000 1.087 184 F CA 1.411 59.052 58.000 -0.599 0.000 1.340 184 F CB -0.207 38.462 39.000 -0.551 0.000 1.031 184 F HN -0.004 nan 8.300 nan 0.000 0.500 185 E N -0.825 119.232 120.200 -0.239 0.000 2.150 185 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 185 E C 1.972 178.434 176.600 -0.230 0.000 0.985 185 E CA 1.135 57.386 56.400 -0.249 0.000 0.814 185 E CB -0.804 28.851 29.700 -0.076 0.000 0.752 185 E HN 0.622 nan 8.360 nan 0.000 0.466 186 Y N 1.138 121.279 120.300 -0.266 0.000 2.184 186 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 186 Y C 2.222 177.909 175.900 -0.355 0.000 1.129 186 Y CA 1.059 59.029 58.100 -0.217 0.000 1.144 186 Y CB -0.151 38.258 38.460 -0.085 0.000 0.995 186 Y HN -0.211 nan 8.280 nan 0.000 0.513 187 V N 1.076 120.716 119.914 -0.457 0.000 2.407 187 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 187 V C 2.225 177.931 176.094 -0.647 0.000 1.055 187 V CA 2.163 64.034 62.300 -0.716 0.000 1.049 187 V CB -0.656 30.538 31.823 -1.047 0.000 0.662 187 V HN 0.344 nan 8.190 nan 0.000 0.455 188 K N 0.324 120.316 120.400 -0.680 0.000 2.020 188 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 188 K C 1.710 178.072 176.600 -0.397 0.000 1.050 188 K CA 1.989 57.946 56.287 -0.550 0.000 0.929 188 K CB -0.214 31.954 32.500 -0.553 0.000 0.714 188 K HN 0.573 nan 8.250 nan 0.000 0.443 189 E N 0.069 120.030 120.200 -0.398 0.000 2.403 189 E HA 0.040 4.390 4.350 -0.000 0.000 0.187 189 E C 0.200 176.574 176.600 -0.376 0.000 1.073 189 E CA -0.023 56.182 56.400 -0.325 0.000 0.888 189 E CB 0.273 29.812 29.700 -0.267 0.000 1.035 189 E HN 0.290 nan 8.360 nan 0.000 0.471 190 N N -0.307 118.117 118.700 -0.460 0.000 1.900 190 N HA 0.140 4.880 4.740 -0.000 0.000 0.227 190 N C -0.238 175.062 175.510 -0.350 0.000 1.411 190 N CA 0.180 52.956 53.050 -0.456 0.000 0.780 190 N CB 1.411 39.424 38.487 -0.791 0.000 1.082 190 N HN 0.016 nan 8.380 nan 0.000 0.505 191 L N 0.268 121.287 121.223 -0.341 0.000 2.257 191 L HA 0.441 4.781 4.340 -0.000 0.000 0.257 191 L C -0.246 176.528 176.870 -0.160 0.000 1.033 191 L CA -0.993 53.697 54.840 -0.250 0.000 0.835 191 L CB 1.414 43.271 42.059 -0.337 0.000 1.398 191 L HN -0.178 nan 8.230 nan 0.000 0.429 192 D N 0.306 120.650 120.400 -0.094 0.000 2.472 192 D HA -0.074 4.566 4.640 -0.000 0.000 0.237 192 D C 0.833 177.118 176.300 -0.026 0.000 1.141 192 D CA 0.369 54.343 54.000 -0.044 0.000 0.875 192 D CB 1.211 42.005 40.800 -0.009 0.000 1.192 192 D HN 0.572 nan 8.370 nan 0.000 0.450 193 E N 1.401 121.593 120.200 -0.013 0.000 2.130 193 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 193 E C 1.566 178.194 176.600 0.047 0.000 0.998 193 E CA 1.951 58.356 56.400 0.009 0.000 0.806 193 E CB -0.215 29.490 29.700 0.008 0.000 0.738 193 E HN 0.594 nan 8.360 nan 0.000 0.459 194 T N 0.094 114.679 114.554 0.051 0.000 2.720 194 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 194 T C 1.672 176.446 174.700 0.123 0.000 1.037 194 T CA 1.617 63.763 62.100 0.076 0.000 1.144 194 T CB -0.294 68.610 68.868 0.061 0.000 0.864 194 T HN 0.175 nan 8.240 nan 0.000 0.444 195 M N 0.859 120.536 119.600 0.128 0.000 2.099 195 M HA 0.116 4.596 4.480 -0.000 0.000 0.262 195 M C 1.901 178.404 176.300 0.339 0.000 1.067 195 M CA 1.400 56.836 55.300 0.226 0.000 1.124 195 M CB -0.511 32.187 32.600 0.164 0.000 1.353 195 M HN 0.201 nan 8.290 nan 0.000 0.410 196 I N -0.053 120.632 120.570 0.191 0.000 2.264 196 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 196 I C 1.483 177.813 176.117 0.355 0.000 1.111 196 I CA 1.211 62.650 61.300 0.230 0.000 1.382 196 I CB -0.879 37.149 38.000 0.048 0.000 1.060 196 I HN 0.268 nan 8.210 nan 0.000 0.418 197 D N 1.017 121.566 120.400 0.248 0.000 2.183 197 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 197 D C 2.153 178.607 176.300 0.256 0.000 0.969 197 D CA 0.989 55.123 54.000 0.223 0.000 0.842 197 D CB -0.072 40.816 40.800 0.147 0.000 0.957 197 D HN 0.303 nan 8.370 nan 0.000 0.484 198 K N -0.294 120.273 120.400 0.279 0.000 2.057 198 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 198 K C 2.012 178.810 176.600 0.331 0.000 1.049 198 K CA 0.743 57.189 56.287 0.265 0.000 0.931 198 K CB -0.159 32.476 32.500 0.224 0.000 0.714 198 K HN 0.077 nan 8.250 nan 0.000 0.440 199 F N 1.793 121.923 119.950 0.300 0.000 2.060 199 F HA -0.152 4.375 4.527 -0.000 0.000 0.295 199 F C 2.247 178.194 175.800 0.244 0.000 1.120 199 F CA 1.428 59.637 58.000 0.348 0.000 1.205 199 F CB -0.172 39.078 39.000 0.416 0.000 0.986 199 F HN -0.116 nan 8.300 nan 0.000 0.470 200 K N 0.126 120.766 120.400 0.401 0.000 2.034 200 K HA -0.299 4.021 4.320 -0.000 0.000 0.214 200 K C 2.103 178.795 176.600 0.153 0.000 1.051 200 K CA 2.186 58.597 56.287 0.206 0.000 0.931 200 K CB -0.568 32.080 32.500 0.247 0.000 0.715 200 K HN 0.490 nan 8.250 nan 0.000 0.446 201 Q N -0.299 119.609 119.800 0.180 0.000 2.230 201 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 201 Q C 1.986 178.054 176.000 0.113 0.000 0.963 201 Q CA 1.228 57.099 55.803 0.113 0.000 0.866 201 Q CB -0.460 28.344 28.738 0.109 0.000 0.931 201 Q HN 0.360 nan 8.270 nan 0.000 0.452 202 Y N 2.065 122.435 120.300 0.116 0.000 2.145 202 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 202 Y C 2.673 178.613 175.900 0.067 0.000 1.145 202 Y CA 2.127 60.323 58.100 0.160 0.000 1.148 202 Y CB -0.074 38.489 38.460 0.172 0.000 0.981 202 Y HN 0.093 nan 8.280 nan 0.000 0.507 203 R N -0.209 120.342 120.500 0.084 0.000 2.073 203 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 203 R C 2.207 178.418 176.300 -0.149 0.000 1.134 203 R CA 1.849 57.861 56.100 -0.148 0.000 0.952 203 R CB -0.279 29.939 30.300 -0.136 0.000 0.850 203 R HN 0.340 nan 8.270 nan 0.000 0.433 204 Q N 0.601 120.346 119.800 -0.092 0.000 2.096 204 Q HA -0.212 4.127 4.340 -0.000 0.000 0.204 204 Q C 1.991 177.875 176.000 -0.193 0.000 0.982 204 Q CA 1.718 57.458 55.803 -0.106 0.000 0.850 204 Q CB -0.162 28.541 28.738 -0.059 0.000 0.901 204 Q HN 0.189 nan 8.270 nan 0.000 0.422 205 K N -0.328 119.899 120.400 -0.287 0.000 2.044 205 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 205 K C 1.155 177.326 176.600 -0.715 0.000 1.049 205 K CA 1.282 57.236 56.287 -0.555 0.000 0.945 205 K CB -0.016 32.043 32.500 -0.735 0.000 0.724 205 K HN 0.151 nan 8.250 nan 0.000 0.440 206 Y N -0.800 119.267 120.300 -0.388 0.000 2.453 206 Y HA 0.401 4.951 4.550 -0.000 0.000 0.247 206 Y C 0.903 176.616 175.900 -0.311 0.000 1.124 206 Y CA -0.386 57.478 58.100 -0.393 0.000 1.243 206 Y CB 0.182 38.249 38.460 -0.655 0.000 1.213 206 Y HN 0.020 nan 8.280 nan 0.000 0.523 207 G N 0.733 109.418 108.800 -0.192 0.000 2.484 207 G HA2 0.257 4.217 3.960 -0.000 0.000 0.235 207 G HA3 0.257 4.217 3.960 -0.000 0.000 0.235 207 G C 0.205 175.025 174.900 -0.135 0.000 1.282 207 G CA 0.107 45.073 45.100 -0.222 0.000 0.857 207 G HN 0.190 nan 8.290 nan 0.000 0.571 208 S N 0.000 115.631 115.700 -0.114 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 208 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 208 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517