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 3hsq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.159 121.551 120.400 -0.014 0.000 2.619 2 K HA 0.898 5.219 4.320 0.000 0.000 0.251 2 K C -1.946 174.642 176.600 -0.020 0.000 0.987 2 K CA -0.206 56.071 56.287 -0.017 0.000 0.844 2 K CB 1.364 33.859 32.500 -0.009 0.000 1.237 2 K HN 0.679 nan 8.250 nan 0.000 0.447 3 I N 3.789 124.342 120.570 -0.029 0.000 2.406 3 I HA 0.279 4.449 4.170 0.000 0.000 0.290 3 I C 0.072 176.171 176.117 -0.030 0.000 0.999 3 I CA -1.090 60.193 61.300 -0.029 0.000 1.124 3 I CB 1.506 39.480 38.000 -0.043 0.000 1.289 3 I HN 0.609 nan 8.210 nan 0.000 0.441 4 H N 7.784 126.785 119.070 -0.115 0.000 2.848 4 H HA 0.094 4.650 4.556 0.000 0.000 0.341 4 H C -1.731 173.510 175.328 -0.145 0.000 1.060 4 H CA -0.973 54.988 56.048 -0.146 0.000 1.444 4 H CB 1.668 31.303 29.762 -0.211 0.000 1.446 4 H HN 0.359 nan 8.280 nan 0.000 0.583 5 P HA -0.176 nan 4.420 nan 0.000 0.217 5 P C 1.285 178.498 177.300 -0.146 0.000 1.151 5 P CA 2.222 65.145 63.100 -0.295 0.000 0.849 5 P CB 0.041 31.516 31.700 -0.374 0.000 0.787 6 T N -4.469 110.044 114.554 -0.067 0.000 3.129 6 T HA 0.343 4.693 4.350 0.000 0.000 0.251 6 T C 0.839 175.515 174.700 -0.040 0.000 1.117 6 T CA -0.082 61.997 62.100 -0.035 0.000 1.034 6 T CB -0.589 68.129 68.868 -0.250 0.000 0.968 6 T HN 0.043 nan 8.240 nan 0.000 0.526 7 A N 1.564 124.359 122.820 -0.041 0.000 2.450 7 A HA 0.608 4.928 4.320 0.000 0.000 0.255 7 A C 0.091 177.658 177.584 -0.028 0.000 1.096 7 A CA -0.577 51.432 52.037 -0.046 0.000 0.778 7 A CB -0.229 18.739 19.000 -0.054 0.000 1.031 7 A HN 0.627 nan 8.150 nan 0.000 0.494 8 I N 3.626 124.185 120.570 -0.018 0.000 2.306 8 I HA 0.302 4.472 4.170 0.000 0.000 0.288 8 I C -0.633 175.464 176.117 -0.034 0.000 1.036 8 I CA 0.156 61.447 61.300 -0.016 0.000 1.221 8 I CB 0.634 38.635 38.000 0.002 0.000 1.385 8 I HN 0.466 nan 8.210 nan 0.000 0.472 9 I N 5.120 125.666 120.570 -0.039 0.000 2.436 9 I HA 0.222 4.392 4.170 0.000 0.000 0.289 9 I C 0.090 176.182 176.117 -0.042 0.000 1.010 9 I CA -0.695 60.576 61.300 -0.049 0.000 1.098 9 I CB 1.780 39.747 38.000 -0.055 0.000 1.266 9 I HN 0.508 nan 8.210 nan 0.000 0.434 10 D N 7.962 128.336 120.400 -0.044 0.000 2.458 10 D HA 0.036 4.676 4.640 0.000 0.000 0.243 10 D C -1.583 174.695 176.300 -0.038 0.000 1.146 10 D CA -1.023 52.954 54.000 -0.038 0.000 0.877 10 D CB 1.765 42.541 40.800 -0.040 0.000 1.176 10 D HN 0.255 nan 8.370 nan 0.000 0.461 11 P HA -0.162 nan 4.420 nan 0.000 0.218 11 P C 0.982 178.263 177.300 -0.032 0.000 1.146 11 P CA 1.872 64.953 63.100 -0.032 0.000 0.813 11 P CB 0.178 31.862 31.700 -0.027 0.000 0.778 12 K N -0.501 119.880 120.400 -0.032 0.000 2.296 12 K HA 0.315 4.635 4.320 0.000 0.000 0.200 12 K C 1.299 177.878 176.600 -0.035 0.000 1.048 12 K CA 0.890 57.159 56.287 -0.030 0.000 0.966 12 K CB -1.214 31.269 32.500 -0.027 0.000 0.754 12 K HN 0.306 nan 8.250 nan 0.000 0.466 13 A N 1.738 124.533 122.820 -0.042 0.000 2.546 13 A HA 0.331 4.651 4.320 0.000 0.000 0.243 13 A C -0.387 177.170 177.584 -0.045 0.000 1.063 13 A CA -0.077 51.931 52.037 -0.049 0.000 0.757 13 A CB -0.119 18.844 19.000 -0.061 0.000 0.991 13 A HN 0.577 nan 8.150 nan 0.000 0.503 14 E N 1.927 122.101 120.200 -0.042 0.000 2.055 14 E HA 0.448 4.798 4.350 0.000 0.000 0.274 14 E C -1.090 175.491 176.600 -0.032 0.000 0.949 14 E CA -0.053 56.327 56.400 -0.034 0.000 0.775 14 E CB 0.843 30.529 29.700 -0.024 0.000 1.097 14 E HN 0.585 nan 8.360 nan 0.000 0.404 15 L N 2.635 123.838 121.223 -0.033 0.000 2.333 15 L HA 0.383 4.723 4.340 0.000 0.000 0.280 15 L C 0.407 177.277 176.870 -0.002 0.000 1.004 15 L CA -1.089 53.738 54.840 -0.021 0.000 0.820 15 L CB 1.261 43.296 42.059 -0.040 0.000 1.247 15 L HN 0.542 nan 8.230 nan 0.000 0.416 16 H N 2.734 121.761 119.070 -0.071 0.000 2.948 16 H HA -0.077 4.480 4.556 0.000 0.000 0.351 16 H C 0.666 175.952 175.328 -0.069 0.000 1.079 16 H CA 0.598 56.605 56.048 -0.069 0.000 1.407 16 H CB 1.472 31.180 29.762 -0.090 0.000 1.373 16 H HN 0.847 nan 8.280 nan 0.000 0.605 17 E N 1.653 121.619 120.200 -0.390 0.000 2.209 17 E HA -0.202 4.148 4.350 0.000 0.000 0.196 17 E C 1.749 178.340 176.600 -0.015 0.000 0.993 17 E CA 1.742 58.032 56.400 -0.183 0.000 0.819 17 E CB -0.298 29.264 29.700 -0.231 0.000 0.745 17 E HN 0.516 nan 8.360 nan 0.000 0.477 18 S N 0.169 115.973 115.700 0.173 0.000 2.522 18 S HA 0.075 4.545 4.470 0.000 0.000 0.227 18 S C 0.864 175.481 174.600 0.028 0.000 0.986 18 S CA -0.030 58.241 58.200 0.118 0.000 0.929 18 S CB -0.361 62.921 63.200 0.137 0.000 0.769 18 S HN 0.100 nan 8.310 nan 0.000 0.529 19 V N 2.894 122.824 119.914 0.026 0.000 2.599 19 V HA 0.109 4.229 4.120 0.000 0.000 0.300 19 V C 0.280 176.357 176.094 -0.028 0.000 1.034 19 V CA 0.329 62.613 62.300 -0.028 0.000 1.115 19 V CB 0.203 32.009 31.823 -0.028 0.000 0.934 19 V HN 0.487 nan 8.190 nan 0.000 0.485 20 E N 3.559 123.741 120.200 -0.030 0.000 2.166 20 E HA 0.599 4.949 4.350 0.000 0.000 0.275 20 E C -1.255 175.324 176.600 -0.034 0.000 0.941 20 E CA -0.592 55.793 56.400 -0.026 0.000 0.784 20 E CB 2.233 31.922 29.700 -0.017 0.000 1.115 20 E HN 0.462 nan 8.360 nan 0.000 0.399 21 V N 2.452 122.341 119.914 -0.040 0.000 2.483 21 V HA 0.459 4.579 4.120 0.000 0.000 0.297 21 V C 0.586 176.645 176.094 -0.057 0.000 1.027 21 V CA -0.826 61.440 62.300 -0.057 0.000 0.855 21 V CB 1.626 33.408 31.823 -0.067 0.000 0.995 21 V HN 0.813 nan 8.190 nan 0.000 0.424 22 G N 4.809 113.554 108.800 -0.091 0.000 2.563 22 G HA2 0.544 4.504 3.960 0.000 0.000 0.283 22 G HA3 0.544 4.504 3.960 0.000 0.000 0.283 22 G C -2.808 171.934 174.900 -0.262 0.000 1.309 22 G CA -1.523 43.486 45.100 -0.152 0.000 1.022 22 G HN 0.549 nan 8.290 nan 0.000 0.501 23 P HA 0.158 nan 4.420 nan 0.000 0.267 23 P C -0.894 176.020 177.300 -0.643 0.000 1.205 23 P CA 0.401 62.965 63.100 -0.893 0.000 0.765 23 P CB -0.055 30.949 31.700 -1.161 0.000 0.828 24 Y N -0.877 119.277 120.300 -0.243 0.000 4.604 24 Y HA -0.251 4.299 4.550 0.000 0.000 0.230 24 Y C 0.565 176.359 175.900 -0.176 0.000 1.066 24 Y CA 0.070 58.040 58.100 -0.217 0.000 1.990 24 Y CB -2.524 35.743 38.460 -0.322 0.000 1.619 24 Y HN 0.221 nan 8.280 nan 0.000 0.649 25 S N 0.693 116.341 115.700 -0.087 0.000 2.601 25 S HA 0.676 5.146 4.470 0.000 0.000 0.271 25 S C 0.218 174.795 174.600 -0.038 0.000 1.305 25 S CA -0.440 57.725 58.200 -0.059 0.000 1.022 25 S CB 1.165 64.308 63.200 -0.096 0.000 0.940 25 S HN 0.256 nan 8.310 nan 0.000 0.525 26 I N 2.713 123.258 120.570 -0.041 0.000 2.436 26 I HA 0.462 4.633 4.170 0.000 0.000 0.289 26 I C -0.909 175.159 176.117 -0.080 0.000 1.010 26 I CA -0.291 60.984 61.300 -0.042 0.000 1.098 26 I CB 1.331 39.319 38.000 -0.019 0.000 1.266 26 I HN 0.414 nan 8.210 nan 0.000 0.434 27 I N 5.800 126.321 120.570 -0.082 0.000 2.418 27 I HA 0.359 4.529 4.170 0.000 0.000 0.287 27 I C 0.057 176.126 176.117 -0.081 0.000 1.008 27 I CA -0.524 60.714 61.300 -0.104 0.000 1.104 27 I CB 1.715 39.645 38.000 -0.116 0.000 1.264 27 I HN 0.586 nan 8.210 nan 0.000 0.438 28 E N 3.176 123.325 120.200 -0.084 0.000 2.602 28 E HA 0.467 4.818 4.350 0.000 0.000 0.255 28 E C 0.395 176.958 176.600 -0.061 0.000 1.268 28 E CA -0.701 55.660 56.400 -0.064 0.000 1.007 28 E CB 0.759 30.422 29.700 -0.062 0.000 1.208 28 E HN 0.701 nan 8.360 nan 0.000 0.584 29 G N -0.542 108.230 108.800 -0.048 0.000 2.580 29 G HA2 0.113 4.073 3.960 0.000 0.000 0.278 29 G HA3 0.113 4.073 3.960 0.000 0.000 0.278 29 G C -0.344 174.531 174.900 -0.043 0.000 1.212 29 G CA -0.350 44.725 45.100 -0.042 0.000 0.939 29 G HN 0.793 nan 8.290 nan 0.000 0.513 30 N N -2.567 116.111 118.700 -0.037 0.000 2.735 30 N HA -0.172 4.568 4.740 0.000 0.000 0.248 30 N C -0.719 174.764 175.510 -0.045 0.000 1.083 30 N CA 0.481 53.511 53.050 -0.034 0.000 0.703 30 N CB -0.774 37.697 38.487 -0.026 0.000 1.005 30 N HN 0.330 nan 8.380 nan 0.000 0.550 31 V N 0.659 120.541 119.914 -0.054 0.000 2.531 31 V HA 0.614 4.734 4.120 0.000 0.000 0.301 31 V C -0.052 176.006 176.094 -0.061 0.000 1.034 31 V CA -0.558 61.699 62.300 -0.071 0.000 0.865 31 V CB 1.972 33.736 31.823 -0.097 0.000 0.995 31 V HN 0.282 nan 8.190 nan 0.000 0.424 32 S N 5.680 121.346 115.700 -0.055 0.000 2.473 32 S HA 0.843 5.313 4.470 0.000 0.000 0.307 32 S C -0.962 173.609 174.600 -0.048 0.000 1.094 32 S CA -0.650 57.525 58.200 -0.041 0.000 1.070 32 S CB 1.516 64.703 63.200 -0.022 0.000 1.019 32 S HN 0.513 nan 8.310 nan 0.000 0.480 33 I N 2.665 123.208 120.570 -0.044 0.000 2.468 33 I HA 0.318 4.488 4.170 0.000 0.000 0.285 33 I C 0.164 176.265 176.117 -0.027 0.000 1.039 33 I CA -0.520 60.752 61.300 -0.047 0.000 1.074 33 I CB 1.942 39.895 38.000 -0.078 0.000 1.228 33 I HN 0.662 nan 8.210 nan 0.000 0.436 34 Q N 3.480 123.252 119.800 -0.046 0.000 2.189 34 Q HA 0.266 4.606 4.340 0.000 0.000 0.193 34 Q C 0.068 175.921 176.000 -0.245 0.000 1.034 34 Q CA -0.786 54.966 55.803 -0.086 0.000 1.062 34 Q CB 0.967 29.659 28.738 -0.077 0.000 1.118 34 Q HN 0.516 nan 8.270 nan 0.000 0.569 35 E N -0.428 119.474 120.200 -0.497 0.000 2.529 35 E HA -0.037 4.313 4.350 0.000 0.000 0.259 35 E C 0.270 176.252 176.600 -1.030 0.000 0.966 35 E CA 0.950 56.803 56.400 -0.912 0.000 0.937 35 E CB -0.081 29.015 29.700 -1.007 0.000 0.923 35 E HN 0.773 nan 8.360 nan 0.000 0.468 36 G N 3.395 111.651 108.800 -0.907 0.000 2.179 36 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 36 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 36 G C 0.387 174.947 174.900 -0.566 0.000 0.977 36 G CA 0.431 44.862 45.100 -1.114 0.000 0.641 36 G HN 0.619 nan 8.290 nan 0.000 0.533 37 T N 1.038 115.372 114.554 -0.366 0.000 2.870 37 T HA 0.519 4.869 4.350 0.000 0.000 0.300 37 T C 0.580 175.263 174.700 -0.027 0.000 0.989 37 T CA 0.444 62.479 62.100 -0.109 0.000 1.139 37 T CB 0.962 69.825 68.868 -0.009 0.000 0.920 37 T HN 0.325 nan 8.240 nan 0.000 0.537 38 I N 4.032 124.629 120.570 0.046 0.000 2.433 38 I HA 0.490 4.660 4.170 0.000 0.000 0.292 38 I C -0.344 175.844 176.117 0.119 0.000 1.001 38 I CA -0.708 60.617 61.300 0.042 0.000 1.119 38 I CB 1.647 39.653 38.000 0.009 0.000 1.289 38 I HN 0.451 nan 8.210 nan 0.000 0.438 39 I N 5.657 126.263 120.570 0.060 0.000 2.436 39 I HA 0.322 4.492 4.170 0.000 0.000 0.289 39 I C 0.254 176.362 176.117 -0.015 0.000 1.010 39 I CA -0.423 60.912 61.300 0.059 0.000 1.098 39 I CB 1.836 39.809 38.000 -0.045 0.000 1.266 39 I HN 0.640 nan 8.210 nan 0.000 0.434 40 E N 3.161 123.351 120.200 -0.018 0.000 4.367 40 E HA 0.402 4.752 4.350 0.000 0.000 0.345 40 E C 0.409 176.963 176.600 -0.078 0.000 1.312 40 E CA -0.655 55.708 56.400 -0.062 0.000 2.005 40 E CB 0.365 30.021 29.700 -0.073 0.000 1.642 40 E HN 0.684 nan 8.360 nan 0.000 0.783 41 G N -1.078 107.675 108.800 -0.078 0.000 2.448 41 G HA2 0.180 4.140 3.960 0.000 0.000 0.285 41 G HA3 0.180 4.140 3.960 0.000 0.000 0.285 41 G C -0.498 174.384 174.900 -0.030 0.000 1.176 41 G CA -0.161 44.848 45.100 -0.151 0.000 0.852 41 G HN 0.703 nan 8.290 nan 0.000 0.530 42 H N -1.762 117.338 119.070 0.051 0.000 3.080 42 H HA -0.177 4.379 4.556 0.000 0.000 0.254 42 H C 0.435 175.777 175.328 0.024 0.000 1.179 42 H CA 0.760 56.848 56.048 0.067 0.000 1.144 42 H CB -2.115 27.701 29.762 0.090 0.000 1.261 42 H HN 0.305 nan 8.280 nan 0.000 0.333 43 V N 1.062 121.004 119.914 0.047 0.000 2.732 43 V HA 0.238 4.359 4.120 0.000 0.000 0.297 43 V C 0.841 176.906 176.094 -0.048 0.000 1.060 43 V CA -0.119 62.175 62.300 -0.010 0.000 1.038 43 V CB 2.315 34.104 31.823 -0.056 0.000 1.003 43 V HN 0.176 nan 8.190 nan 0.000 0.481 44 K N 4.088 124.442 120.400 -0.077 0.000 2.413 44 K HA 0.525 4.845 4.320 0.000 0.000 0.257 44 K C -1.523 174.966 176.600 -0.186 0.000 0.946 44 K CA -0.672 55.553 56.287 -0.104 0.000 0.823 44 K CB 1.198 33.661 32.500 -0.062 0.000 1.109 44 K HN 0.476 nan 8.250 nan 0.000 0.427 45 I N 4.789 125.231 120.570 -0.214 0.000 2.328 45 I HA 0.224 4.394 4.170 0.000 0.000 0.287 45 I C 0.135 176.144 176.117 -0.181 0.000 1.012 45 I CA -0.767 60.374 61.300 -0.265 0.000 1.195 45 I CB 0.541 38.339 38.000 -0.336 0.000 1.350 45 I HN 0.624 nan 8.210 nan 0.000 0.464 46 C N 4.439 123.640 119.300 -0.165 0.000 2.443 46 C HA 0.631 5.091 4.460 0.000 0.000 0.369 46 C C 1.260 176.188 174.990 -0.103 0.000 1.241 46 C CA -0.626 58.320 59.018 -0.120 0.000 2.413 46 C CB 1.131 28.802 27.740 -0.116 0.000 2.451 46 C HN 0.871 nan 8.230 nan 0.000 0.595 47 A N 1.518 124.294 122.820 -0.073 0.000 2.584 47 A HA 0.411 4.732 4.320 0.000 0.000 0.239 47 A C 1.401 178.955 177.584 -0.050 0.000 1.043 47 A CA 0.991 52.995 52.037 -0.054 0.000 0.756 47 A CB -0.789 18.191 19.000 -0.033 0.000 0.963 47 A HN 2.326 nan 8.150 nan 0.000 0.511 48 G N 1.516 110.288 108.800 -0.046 0.000 2.195 48 G HA2 -0.182 3.778 3.960 0.000 0.000 0.224 48 G HA3 -0.182 3.778 3.960 0.000 0.000 0.224 48 G C 0.402 175.270 174.900 -0.054 0.000 0.990 48 G CA 0.233 45.310 45.100 -0.038 0.000 0.639 48 G HN 1.340 nan 8.290 nan 0.000 0.514 49 S N 1.502 117.153 115.700 -0.081 0.000 2.481 49 S HA 0.470 4.941 4.470 0.000 0.000 0.276 49 S C -0.027 174.525 174.600 -0.079 0.000 1.247 49 S CA 0.017 58.157 58.200 -0.101 0.000 1.053 49 S CB 1.061 64.163 63.200 -0.163 0.000 0.925 49 S HN 0.456 nan 8.310 nan 0.000 0.491 50 E N 2.994 123.163 120.200 -0.052 0.000 2.149 50 E HA 0.374 4.724 4.350 0.000 0.000 0.255 50 E C -0.913 175.683 176.600 -0.007 0.000 0.888 50 E CA -0.195 56.188 56.400 -0.028 0.000 0.742 50 E CB 1.045 30.738 29.700 -0.011 0.000 1.164 50 E HN 0.495 nan 8.360 nan 0.000 0.422 51 I N 2.064 122.629 120.570 -0.009 0.000 2.404 51 I HA 0.332 4.502 4.170 0.000 0.000 0.293 51 I C 0.964 177.103 176.117 0.038 0.000 0.992 51 I CA -0.600 60.723 61.300 0.039 0.000 1.149 51 I CB 1.738 39.758 38.000 0.034 0.000 1.315 51 I HN 0.522 nan 8.210 nan 0.000 0.446 52 G N 5.276 114.113 108.800 0.062 0.000 2.624 52 G HA2 0.336 4.297 3.960 0.000 0.000 0.217 52 G HA3 0.336 4.297 3.960 0.000 0.000 0.217 52 G C -0.338 174.555 174.900 -0.012 0.000 1.506 52 G CA -0.495 44.625 45.100 0.033 0.000 1.072 52 G HN 0.509 nan 8.290 nan 0.000 0.568 53 K N -0.885 119.502 120.400 -0.022 0.000 2.130 53 K HA 0.440 4.760 4.320 0.000 0.000 0.268 53 K C -0.797 175.721 176.600 -0.136 0.000 0.983 53 K CA -0.567 55.644 56.287 -0.128 0.000 0.893 53 K CB 1.169 33.680 32.500 0.018 0.000 1.066 53 K HN 0.306 nan 8.250 nan 0.000 0.450 54 F N -0.032 119.765 119.950 -0.256 0.000 3.090 54 F HA -0.314 4.213 4.527 0.000 0.000 0.282 54 F C 0.111 175.747 175.800 -0.272 0.000 0.923 54 F CA 0.173 57.968 58.000 -0.340 0.000 0.977 54 F CB -1.613 36.996 39.000 -0.653 0.000 0.954 54 F HN 0.600 nan 8.300 nan 0.000 0.695 55 N N 1.140 119.822 118.700 -0.029 0.000 2.483 55 N HA 0.468 5.208 4.740 0.000 0.000 0.269 55 N C 0.076 175.560 175.510 -0.044 0.000 1.209 55 N CA -0.467 52.568 53.050 -0.025 0.000 0.969 55 N CB 1.283 39.797 38.487 0.046 0.000 1.173 55 N HN 0.317 nan 8.380 nan 0.000 0.475 56 R N 1.188 121.590 120.500 -0.163 0.000 2.561 56 R HA 0.376 4.716 4.340 0.000 0.000 0.297 56 R C -1.486 174.695 176.300 -0.199 0.000 0.969 56 R CA -0.498 55.548 56.100 -0.089 0.000 0.879 56 R CB 0.782 31.070 30.300 -0.020 0.000 1.178 56 R HN 0.394 nan 8.270 nan 0.000 0.445 57 F N 3.895 123.907 119.950 0.103 0.000 2.434 57 F HA 0.375 4.902 4.527 0.000 0.000 0.355 57 F C 0.690 176.522 175.800 0.053 0.000 1.115 57 F CA -0.623 57.440 58.000 0.105 0.000 1.010 57 F CB 1.005 39.977 39.000 -0.047 0.000 1.234 57 F HN 0.328 nan 8.300 nan 0.000 0.439 58 H N 0.874 120.000 119.070 0.093 0.000 2.597 58 H HA 0.095 4.651 4.556 0.000 0.000 0.370 58 H C 0.115 175.424 175.328 -0.033 0.000 1.281 58 H CA -0.674 55.384 56.048 0.016 0.000 1.422 58 H CB 0.823 30.572 29.762 -0.021 0.000 1.524 58 H HN 0.532 nan 8.280 nan 0.000 0.607 59 Q N 0.211 120.035 119.800 0.040 0.000 2.308 59 Q HA -0.027 4.313 4.340 0.000 0.000 0.313 59 Q C 0.830 176.643 176.000 -0.312 0.000 1.075 59 Q CA 1.057 56.819 55.803 -0.068 0.000 0.995 59 Q CB -0.078 28.638 28.738 -0.036 0.000 1.107 59 Q HN 0.945 nan 8.270 nan 0.000 0.380 60 G N 2.098 110.815 108.800 -0.139 0.000 2.179 60 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 60 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 60 G C 0.205 175.103 174.900 -0.004 0.000 0.977 60 G CA 0.048 45.083 45.100 -0.109 0.000 0.641 60 G HN 1.133 nan 8.290 nan 0.000 0.533 61 A N -0.231 122.580 122.820 -0.015 0.000 2.477 61 A HA 0.647 4.967 4.320 0.000 0.000 0.246 61 A C 0.675 178.274 177.584 0.025 0.000 1.078 61 A CA 0.611 52.683 52.037 0.057 0.000 0.770 61 A CB 0.649 19.736 19.000 0.145 0.000 1.011 61 A HN 1.897 nan 8.150 nan 0.000 0.494 62 V N 1.317 121.240 119.914 0.015 0.000 2.487 62 V HA 0.754 4.874 4.120 0.000 0.000 0.298 62 V C -0.735 175.294 176.094 -0.109 0.000 1.028 62 V CA -0.863 61.407 62.300 -0.049 0.000 0.860 62 V CB 1.348 33.158 31.823 -0.020 0.000 0.991 62 V HN 0.596 nan 8.190 nan 0.000 0.427 63 I N 4.359 124.816 120.570 -0.189 0.000 2.465 63 I HA 0.733 4.903 4.170 0.000 0.000 0.291 63 I C 1.065 177.054 176.117 -0.213 0.000 1.014 63 I CA 0.374 61.529 61.300 -0.243 0.000 1.093 63 I CB 0.911 38.679 38.000 -0.386 0.000 1.267 63 I HN 1.120 nan 8.210 nan 0.000 0.431 64 G N 4.695 113.383 108.800 -0.187 0.000 2.160 64 G HA2 -0.165 3.795 3.960 0.000 0.000 0.251 64 G HA3 -0.165 3.795 3.960 0.000 0.000 0.251 64 G C 0.208 174.997 174.900 -0.185 0.000 1.008 64 G CA 0.278 45.279 45.100 -0.165 0.000 0.724 64 G HN 0.798 nan 8.290 nan 0.000 0.514 65 V N -2.164 117.594 119.914 -0.260 0.000 3.237 65 V HA 0.635 4.755 4.120 0.000 0.000 0.305 65 V C 1.452 177.329 176.094 -0.362 0.000 1.096 65 V CA -1.000 61.105 62.300 -0.325 0.000 1.130 65 V CB 0.649 32.227 31.823 -0.409 0.000 1.048 65 V HN 0.285 nan 8.190 nan 0.000 0.484 66 M N 2.455 121.907 119.600 -0.248 0.000 2.245 66 M HA 0.218 4.698 4.480 0.000 0.000 0.335 66 M C -2.051 174.154 176.300 -0.159 0.000 1.155 66 M CA -1.142 54.061 55.300 -0.160 0.000 1.055 66 M CB -0.693 31.894 32.600 -0.020 0.000 1.670 66 M HN 0.541 nan 8.290 nan 0.000 0.447 67 P HA 0.014 nan 4.420 nan 0.000 0.267 67 P C -0.358 176.960 177.300 0.031 0.000 1.200 67 P CA 0.189 63.210 63.100 -0.132 0.000 0.772 67 P CB 0.320 31.622 31.700 -0.664 0.000 0.855 68 Q N 0.409 120.309 119.800 0.167 0.000 2.242 68 Q HA 0.067 4.407 4.340 0.000 0.000 0.246 68 Q C -0.191 175.839 176.000 0.051 0.000 0.883 68 Q CA -0.031 55.843 55.803 0.118 0.000 0.984 68 Q CB 0.018 28.826 28.738 0.116 0.000 1.096 68 Q HN 0.412 nan 8.270 nan 0.000 0.452 69 D N 0.322 120.673 120.400 -0.081 0.000 2.295 69 D HA 0.050 4.690 4.640 0.000 0.000 0.248 69 D C 0.439 176.756 176.300 0.028 0.000 1.154 69 D CA -0.297 53.644 54.000 -0.098 0.000 0.857 69 D CB 1.278 41.855 40.800 -0.372 0.000 1.117 69 D HN 0.084 nan 8.370 nan 0.000 0.468 70 L N 3.296 124.547 121.223 0.047 0.000 2.478 70 L HA 0.173 4.513 4.340 0.000 0.000 0.223 70 L C 2.171 179.079 176.870 0.064 0.000 1.140 70 L CA 0.876 55.751 54.840 0.058 0.000 0.842 70 L CB 0.070 42.155 42.059 0.043 0.000 0.953 70 L HN 0.611 nan 8.230 nan 0.000 0.452 71 G N -2.027 106.817 108.800 0.073 0.000 3.523 71 G HA2 -0.000 3.960 3.960 0.000 0.000 0.270 71 G HA3 -0.000 3.960 3.960 0.000 0.000 0.270 71 G C 0.005 174.963 174.900 0.097 0.000 1.134 71 G CA -0.279 44.861 45.100 0.067 0.000 0.825 71 G HN 0.101 nan 8.290 nan 0.000 0.534 72 F N 1.674 121.599 119.950 -0.042 0.000 2.410 72 F HA 0.449 4.976 4.527 0.000 0.000 0.348 72 F C 0.108 175.891 175.800 -0.029 0.000 1.106 72 F CA -2.069 55.902 58.000 -0.049 0.000 1.163 72 F CB 1.046 39.996 39.000 -0.083 0.000 1.129 72 F HN -0.008 nan 8.300 nan 0.000 0.516 73 N N 5.344 123.518 118.700 -0.876 0.000 2.421 73 N HA 0.020 4.760 4.740 0.000 0.000 0.260 73 N C 0.477 175.213 175.510 -1.290 0.000 1.173 73 N CA 0.343 52.911 53.050 -0.803 0.000 0.960 73 N CB 0.433 38.646 38.487 -0.455 0.000 1.273 73 N HN 0.799 nan 8.380 nan 0.000 0.497 74 Q N 1.267 120.625 119.800 -0.737 0.000 2.500 74 Q HA -0.071 4.269 4.340 0.000 0.000 0.213 74 Q C 0.700 176.582 176.000 -0.197 0.000 0.974 74 Q CA 0.788 56.382 55.803 -0.348 0.000 0.918 74 Q CB 0.299 28.999 28.738 -0.062 0.000 0.980 74 Q HN 0.626 nan 8.270 nan 0.000 0.505 75 Q N -0.092 119.565 119.800 -0.238 0.000 2.389 75 Q HA 0.081 4.421 4.340 0.000 0.000 0.204 75 Q C 0.425 176.366 176.000 -0.097 0.000 0.944 75 Q CA 0.369 56.095 55.803 -0.127 0.000 0.908 75 Q CB 0.260 28.931 28.738 -0.111 0.000 1.002 75 Q HN 0.405 nan 8.270 nan 0.000 0.493 76 L N 1.149 122.286 121.223 -0.143 0.000 2.426 76 L HA 0.116 4.456 4.340 0.000 0.000 0.271 76 L C 0.495 177.400 176.870 0.058 0.000 1.169 76 L CA -0.226 54.591 54.840 -0.038 0.000 0.836 76 L CB 0.415 42.456 42.059 -0.031 0.000 1.112 76 L HN 0.047 nan 8.230 nan 0.000 0.465 77 L N 3.996 125.248 121.223 0.049 0.000 2.358 77 L HA 0.202 4.542 4.340 0.000 0.000 0.274 77 L C 0.454 177.366 176.870 0.070 0.000 1.136 77 L CA -0.253 54.619 54.840 0.053 0.000 0.970 77 L CB 0.261 42.333 42.059 0.023 0.000 1.314 77 L HN 0.762 nan 8.230 nan 0.000 0.427 78 T N 0.516 115.136 114.554 0.110 0.000 2.912 78 T HA 0.510 4.860 4.350 0.000 0.000 0.280 78 T C -0.173 174.542 174.700 0.025 0.000 0.989 78 T CA -0.964 61.188 62.100 0.086 0.000 0.995 78 T CB 2.037 70.984 68.868 0.131 0.000 1.077 78 T HN 0.219 nan 8.240 nan 0.000 0.531 79 K N 0.848 121.249 120.400 0.002 0.000 2.328 79 K HA 0.561 4.881 4.320 0.000 0.000 0.246 79 K C -0.906 175.670 176.600 -0.040 0.000 0.955 79 K CA -0.804 55.473 56.287 -0.018 0.000 0.817 79 K CB 2.238 34.735 32.500 -0.005 0.000 1.208 79 K HN 0.740 nan 8.250 nan 0.000 0.432 80 T N 1.010 115.533 114.554 -0.051 0.000 2.833 80 T HA 0.292 4.642 4.350 0.000 0.000 0.297 80 T C -0.428 174.250 174.700 -0.037 0.000 1.015 80 T CA -0.610 61.454 62.100 -0.059 0.000 0.963 80 T CB 0.974 69.787 68.868 -0.093 0.000 0.955 80 T HN 0.162 nan 8.240 nan 0.000 0.449 81 V N 5.526 125.432 119.914 -0.015 0.000 2.347 81 V HA 0.512 4.632 4.120 0.000 0.000 0.280 81 V C -0.130 175.989 176.094 0.041 0.000 1.021 81 V CA -0.697 61.609 62.300 0.011 0.000 0.847 81 V CB 0.817 32.649 31.823 0.015 0.000 0.990 81 V HN 0.806 nan 8.190 nan 0.000 0.444 82 I N 3.788 124.397 120.570 0.066 0.000 2.436 82 I HA 0.583 4.753 4.170 0.000 0.000 0.289 82 I C 1.097 177.288 176.117 0.124 0.000 1.010 82 I CA -0.241 61.139 61.300 0.134 0.000 1.098 82 I CB 2.009 40.131 38.000 0.205 0.000 1.266 82 I HN 0.687 nan 8.210 nan 0.000 0.434 83 G N 4.615 113.491 108.800 0.126 0.000 2.803 83 G HA2 0.168 4.128 3.960 0.000 0.000 0.177 83 G HA3 0.168 4.128 3.960 0.000 0.000 0.177 83 G C -0.481 174.490 174.900 0.117 0.000 1.629 83 G CA -0.126 45.037 45.100 0.105 0.000 1.077 83 G HN 0.526 nan 8.290 nan 0.000 0.556 84 D N -1.233 119.242 120.400 0.125 0.000 2.269 84 D HA 0.424 5.064 4.640 0.000 0.000 0.244 84 D C -0.306 176.103 176.300 0.183 0.000 0.992 84 D CA -0.406 53.681 54.000 0.144 0.000 0.894 84 D CB 1.089 42.038 40.800 0.249 0.000 1.248 84 D HN 0.539 nan 8.370 nan 0.000 0.468 85 H N -0.838 118.292 119.070 0.100 0.000 2.820 85 H HA -0.155 4.401 4.556 0.000 0.000 0.295 85 H C -0.279 175.033 175.328 -0.027 0.000 1.187 85 H CA 0.600 56.681 56.048 0.054 0.000 1.144 85 H CB -1.293 28.485 29.762 0.027 0.000 1.354 85 H HN 0.238 nan 8.280 nan 0.000 0.395 86 N N 0.586 119.291 118.700 0.007 0.000 2.508 86 N HA 0.499 5.239 4.740 0.000 0.000 0.285 86 N C 0.159 175.487 175.510 -0.303 0.000 1.144 86 N CA -0.328 52.621 53.050 -0.169 0.000 0.978 86 N CB 1.759 40.154 38.487 -0.153 0.000 1.180 86 N HN 0.176 nan 8.380 nan 0.000 0.484 87 I N 1.306 121.561 120.570 -0.526 0.000 2.436 87 I HA 0.243 4.413 4.170 0.000 0.000 0.289 87 I C 0.071 175.764 176.117 -0.707 0.000 1.010 87 I CA -0.509 60.463 61.300 -0.546 0.000 1.098 87 I CB 1.275 38.870 38.000 -0.676 0.000 1.266 87 I HN 0.440 nan 8.210 nan 0.000 0.434 88 F N 3.207 122.971 119.950 -0.311 0.000 2.437 88 F HA 0.309 4.836 4.527 0.000 0.000 0.288 88 F C 0.736 176.435 175.800 -0.169 0.000 1.085 88 F CA 0.095 57.987 58.000 -0.180 0.000 1.430 88 F CB 0.318 39.188 39.000 -0.217 0.000 1.120 88 F HN 0.347 nan 8.300 nan 0.000 0.556 89 R N 0.983 121.415 120.500 -0.113 0.000 1.375 89 R HA -0.171 4.169 4.340 0.000 0.000 0.445 89 R C -0.645 175.615 176.300 -0.067 0.000 1.333 89 R CA -0.364 55.572 56.100 -0.274 0.000 1.298 89 R CB -1.001 29.136 30.300 -0.272 0.000 3.461 89 R HN 0.185 nan 8.270 nan 0.000 0.516 90 E N 2.288 122.429 120.200 -0.098 0.000 2.585 90 E HA 0.058 4.409 4.350 0.000 0.000 0.252 90 E C 0.130 176.655 176.600 -0.125 0.000 0.981 90 E CA 1.111 57.387 56.400 -0.206 0.000 0.943 90 E CB -0.265 29.331 29.700 -0.173 0.000 0.923 90 E HN 0.502 nan 8.360 nan 0.000 0.486 91 Y N -0.442 119.904 120.300 0.078 0.000 4.798 91 Y HA -0.341 4.209 4.550 0.000 0.000 0.237 91 Y C 0.613 176.541 175.900 0.047 0.000 1.017 91 Y CA 0.416 58.549 58.100 0.054 0.000 2.010 91 Y CB -2.231 36.252 38.460 0.039 0.000 1.582 91 Y HN 0.496 nan 8.280 nan 0.000 0.621 92 S N 1.600 117.376 115.700 0.127 0.000 2.579 92 S HA 0.478 4.948 4.470 0.000 0.000 0.275 92 S C 0.049 174.726 174.600 0.128 0.000 1.345 92 S CA -0.031 58.241 58.200 0.120 0.000 1.031 92 S CB 1.364 64.641 63.200 0.128 0.000 0.892 92 S HN 0.467 nan 8.310 nan 0.000 0.529 93 N N 0.284 119.062 118.700 0.130 0.000 2.454 93 N HA 0.486 5.226 4.740 0.000 0.000 0.291 93 N C -1.527 174.058 175.510 0.126 0.000 1.079 93 N CA -0.822 52.321 53.050 0.156 0.000 0.893 93 N CB 1.093 39.742 38.487 0.270 0.000 1.512 93 N HN 0.434 nan 8.380 nan 0.000 0.497 94 I N 1.916 122.502 120.570 0.027 0.000 2.362 94 I HA 0.263 4.433 4.170 0.000 0.000 0.289 94 I C 0.049 176.176 176.117 0.016 0.000 0.994 94 I CA -0.435 60.831 61.300 -0.057 0.000 1.158 94 I CB 0.656 38.554 38.000 -0.170 0.000 1.315 94 I HN 0.652 nan 8.210 nan 0.000 0.451 95 H N 5.186 124.152 119.070 -0.173 0.000 2.487 95 H HA 0.288 4.844 4.556 0.000 0.000 0.333 95 H C 0.149 175.385 175.328 -0.154 0.000 1.114 95 H CA -0.779 55.194 56.048 -0.125 0.000 1.310 95 H CB 2.314 32.038 29.762 -0.064 0.000 1.462 95 H HN 0.502 nan 8.280 nan 0.000 0.516 96 K N 1.413 121.763 120.400 -0.085 0.000 2.118 96 K HA 0.326 4.646 4.320 0.000 0.000 0.240 96 K C 0.595 177.106 176.600 -0.148 0.000 1.035 96 K CA -0.684 55.531 56.287 -0.119 0.000 0.899 96 K CB 0.460 32.883 32.500 -0.128 0.000 1.085 96 K HN 0.549 nan 8.250 nan 0.000 0.498 97 G N -0.564 108.159 108.800 -0.127 0.000 2.684 97 G HA2 0.128 4.088 3.960 0.000 0.000 0.255 97 G HA3 0.128 4.088 3.960 0.000 0.000 0.255 97 G C 0.557 175.334 174.900 -0.206 0.000 1.219 97 G CA -0.090 44.938 45.100 -0.119 0.000 0.901 97 G HN 0.770 nan 8.290 nan 0.000 0.548 98 T N -3.079 111.421 114.554 -0.090 0.000 2.985 98 T HA 0.340 4.691 4.350 0.000 0.000 0.254 98 T C 0.645 175.530 174.700 0.308 0.000 1.021 98 T CA 0.160 62.274 62.100 0.023 0.000 0.957 98 T CB 0.252 69.127 68.868 0.012 0.000 1.047 98 T HN 0.375 nan 8.240 nan 0.000 0.511 99 K N 0.654 121.170 120.400 0.192 0.000 2.435 99 K HA 0.427 4.747 4.320 0.000 0.000 0.251 99 K C 0.225 176.901 176.600 0.125 0.000 0.954 99 K CA -0.714 55.673 56.287 0.168 0.000 0.820 99 K CB 2.406 34.992 32.500 0.143 0.000 1.292 99 K HN -0.070 nan 8.250 nan 0.000 0.436 100 E N 0.856 121.117 120.200 0.101 0.000 2.204 100 E HA -0.193 4.157 4.350 0.000 0.000 0.195 100 E C 0.292 176.928 176.600 0.060 0.000 0.990 100 E CA 1.449 57.894 56.400 0.074 0.000 0.821 100 E CB 0.095 29.828 29.700 0.055 0.000 0.750 100 E HN 0.519 nan 8.360 nan 0.000 0.477 101 D N -0.525 119.914 120.400 0.065 0.000 2.388 101 D HA 0.003 4.643 4.640 0.000 0.000 0.221 101 D C -0.009 176.332 176.300 0.067 0.000 1.133 101 D CA -0.094 53.941 54.000 0.060 0.000 0.831 101 D CB 0.576 41.411 40.800 0.058 0.000 0.962 101 D HN -0.133 nan 8.370 nan 0.000 0.502 102 S N 1.284 117.027 115.700 0.071 0.000 2.279 102 S HA 0.379 4.850 4.470 0.000 0.000 0.176 102 S C -2.853 171.766 174.600 0.032 0.000 1.554 102 S CA -1.109 57.132 58.200 0.069 0.000 1.242 102 S CB 0.670 63.937 63.200 0.112 0.000 1.163 102 S HN -0.056 nan 8.310 nan 0.000 0.449 103 P HA 0.291 nan 4.420 nan 0.000 0.276 103 P C -0.492 176.781 177.300 -0.045 0.000 1.261 103 P CA -0.255 62.837 63.100 -0.012 0.000 0.800 103 P CB 0.444 32.142 31.700 -0.002 0.000 1.066 104 T N 0.406 114.920 114.554 -0.066 0.000 2.780 104 T HA 0.332 4.682 4.350 0.000 0.000 0.294 104 T C -0.080 174.589 174.700 -0.052 0.000 0.949 104 T CA -0.153 61.894 62.100 -0.088 0.000 1.074 104 T CB 0.081 68.884 68.868 -0.109 0.000 0.910 104 T HN 0.082 nan 8.240 nan 0.000 0.501 105 V N 5.433 125.321 119.914 -0.043 0.000 2.444 105 V HA 0.534 4.654 4.120 0.000 0.000 0.294 105 V C -0.237 175.867 176.094 0.015 0.000 1.022 105 V CA -0.788 61.508 62.300 -0.006 0.000 0.850 105 V CB 1.459 33.284 31.823 0.003 0.000 0.992 105 V HN 0.795 nan 8.190 nan 0.000 0.426 106 I N 3.351 123.954 120.570 0.054 0.000 2.466 106 I HA 0.590 4.760 4.170 0.000 0.000 0.289 106 I C 1.060 177.236 176.117 0.099 0.000 1.026 106 I CA -0.231 61.133 61.300 0.107 0.000 1.078 106 I CB 2.142 40.256 38.000 0.191 0.000 1.249 106 I HN 0.727 nan 8.210 nan 0.000 0.429 107 G N 5.409 114.251 108.800 0.069 0.000 3.048 107 G HA2 0.164 4.124 3.960 0.000 0.000 0.151 107 G HA3 0.164 4.124 3.960 0.000 0.000 0.151 107 G C -0.034 174.895 174.900 0.049 0.000 1.803 107 G CA -0.180 44.947 45.100 0.046 0.000 1.047 107 G HN 0.551 nan 8.290 nan 0.000 0.513 108 N N -0.105 118.599 118.700 0.008 0.000 2.370 108 N HA 0.338 5.078 4.740 0.000 0.000 0.303 108 N C -0.472 175.002 175.510 -0.060 0.000 1.103 108 N CA -0.562 52.497 53.050 0.015 0.000 0.848 108 N CB 1.801 40.307 38.487 0.031 0.000 1.235 108 N HN 0.486 nan 8.380 nan 0.000 0.496 109 K N -0.412 119.971 120.400 -0.029 0.000 3.069 109 K HA -0.169 4.151 4.320 0.000 0.000 0.267 109 K C -0.630 175.850 176.600 -0.200 0.000 1.082 109 K CA 0.538 56.774 56.287 -0.085 0.000 0.782 109 K CB -1.134 31.299 32.500 -0.113 0.000 1.230 109 K HN 0.558 nan 8.250 nan 0.000 0.488 110 N N 0.447 118.996 118.700 -0.252 0.000 2.524 110 N HA 0.182 4.923 4.740 0.000 0.000 0.283 110 N C -0.860 174.291 175.510 -0.598 0.000 1.142 110 N CA -0.079 52.686 53.050 -0.475 0.000 0.984 110 N CB 0.689 38.851 38.487 -0.542 0.000 1.155 110 N HN 0.088 nan 8.380 nan 0.000 0.467 111 Y N 1.414 121.220 120.300 -0.823 0.000 2.328 111 Y HA 0.372 4.922 4.550 0.000 0.000 0.333 111 Y C -1.207 174.178 175.900 -0.858 0.000 0.958 111 Y CA -0.878 56.824 58.100 -0.662 0.000 1.167 111 Y CB 0.512 38.746 38.460 -0.378 0.000 1.151 111 Y HN 0.346 nan 8.280 nan 0.000 0.470 112 F N 6.501 126.176 119.950 -0.458 0.000 2.325 112 F HA 0.432 4.959 4.527 0.000 0.000 0.369 112 F C 0.211 175.873 175.800 -0.230 0.000 1.095 112 F CA -0.640 57.181 58.000 -0.298 0.000 1.082 112 F CB 0.718 39.512 39.000 -0.344 0.000 1.289 112 F HN 0.340 nan 8.300 nan 0.000 0.462 113 M N 1.418 121.050 119.600 0.055 0.000 2.113 113 M HA 0.250 4.730 4.480 0.000 0.000 0.288 113 M C 1.158 177.400 176.300 -0.097 0.000 1.225 113 M CA -0.106 55.230 55.300 0.061 0.000 1.148 113 M CB 0.329 32.993 32.600 0.106 0.000 1.388 113 M HN 0.730 nan 8.290 nan 0.000 0.469 114 G N 0.854 109.549 108.800 -0.174 0.000 2.225 114 G HA2 -0.029 3.931 3.960 0.000 0.000 0.245 114 G HA3 -0.029 3.931 3.960 0.000 0.000 0.245 114 G C 0.346 174.919 174.900 -0.544 0.000 1.249 114 G CA 0.034 44.950 45.100 -0.306 0.000 0.919 114 G HN 1.004 nan 8.290 nan 0.000 0.486 115 N N -0.954 117.658 118.700 -0.147 0.000 2.828 115 N HA -0.240 4.500 4.740 0.000 0.000 0.248 115 N C 0.918 176.402 175.510 -0.044 0.000 1.044 115 N CA 1.210 54.228 53.050 -0.052 0.000 0.851 115 N CB -1.257 37.192 38.487 -0.064 0.000 1.136 115 N HN 0.955 nan 8.380 nan 0.000 0.572 116 S N -0.822 114.852 115.700 -0.043 0.000 2.593 116 S HA 0.341 4.811 4.470 0.000 0.000 0.269 116 S C -0.058 174.605 174.600 0.106 0.000 1.334 116 S CA -0.279 57.939 58.200 0.030 0.000 1.015 116 S CB 1.636 64.870 63.200 0.056 0.000 0.912 116 S HN 0.436 nan 8.310 nan 0.000 0.541 117 H N -0.368 118.693 119.070 -0.015 0.000 2.759 117 H HA 0.602 5.158 4.556 0.000 0.000 0.354 117 H C -1.713 173.568 175.328 -0.077 0.000 1.074 117 H CA -0.736 55.283 56.048 -0.048 0.000 1.226 117 H CB 1.407 31.121 29.762 -0.081 0.000 1.648 117 H HN 0.524 nan 8.280 nan 0.000 0.529 118 V N 5.348 124.852 119.914 -0.683 0.000 2.378 118 V HA 0.496 4.616 4.120 0.000 0.000 0.288 118 V C 1.007 176.587 176.094 -0.856 0.000 1.016 118 V CA -0.176 61.761 62.300 -0.606 0.000 0.840 118 V CB 1.280 32.900 31.823 -0.338 0.000 0.994 118 V HN 1.021 nan 8.190 nan 0.000 0.431 119 G N 2.635 110.972 108.800 -0.771 0.000 2.606 119 G HA2 0.350 4.310 3.960 0.000 0.000 0.252 119 G HA3 0.350 4.310 3.960 0.000 0.000 0.252 119 G C -0.091 174.543 174.900 -0.444 0.000 1.206 119 G CA -0.452 44.301 45.100 -0.578 0.000 0.861 119 G HN 1.091 nan 8.290 nan 0.000 0.561 120 H N -1.134 117.779 119.070 -0.261 0.000 3.064 120 H HA 0.145 4.701 4.556 0.000 0.000 0.329 120 H C 0.234 175.303 175.328 -0.433 0.000 1.020 120 H CA 0.255 56.134 56.048 -0.282 0.000 1.402 120 H CB 0.322 29.922 29.762 -0.269 0.000 1.379 120 H HN 0.569 nan 8.280 nan 0.000 0.594 121 D N -0.095 120.117 120.400 -0.314 0.000 3.079 121 D HA -0.230 4.411 4.640 0.000 0.000 0.214 121 D C -0.404 175.660 176.300 -0.392 0.000 1.145 121 D CA 0.900 54.660 54.000 -0.401 0.000 0.958 121 D CB -1.746 38.592 40.800 -0.771 0.000 1.117 121 D HN 0.562 nan 8.370 nan 0.000 0.416 122 C N 1.125 120.215 119.300 -0.350 0.000 2.652 122 C HA 0.315 4.775 4.460 0.000 0.000 0.412 122 C C 0.872 175.756 174.990 -0.176 0.000 1.294 122 C CA -0.370 58.482 59.018 -0.277 0.000 2.127 122 C CB 0.256 27.840 27.740 -0.260 0.000 2.691 122 C HN 0.192 nan 8.230 nan 0.000 0.615 123 I N 4.116 124.593 120.570 -0.154 0.000 2.439 123 I HA 0.424 4.594 4.170 0.000 0.000 0.285 123 I C -0.497 175.579 176.117 -0.068 0.000 1.021 123 I CA -0.317 60.929 61.300 -0.089 0.000 1.091 123 I CB 0.968 38.924 38.000 -0.073 0.000 1.242 123 I HN 0.356 nan 8.210 nan 0.000 0.439 124 L N 4.860 126.069 121.223 -0.023 0.000 2.346 124 L HA 0.760 5.100 4.340 0.000 0.000 0.274 124 L C 0.979 177.851 176.870 0.003 0.000 1.007 124 L CA -0.014 54.824 54.840 -0.004 0.000 0.818 124 L CB 1.847 43.934 42.059 0.046 0.000 1.284 124 L HN 0.678 nan 8.230 nan 0.000 0.424 125 G N 1.225 110.015 108.800 -0.016 0.000 3.229 125 G HA2 0.185 4.145 3.960 0.000 0.000 0.165 125 G HA3 0.185 4.145 3.960 0.000 0.000 0.165 125 G C -0.191 174.667 174.900 -0.070 0.000 1.753 125 G CA -0.280 44.805 45.100 -0.024 0.000 1.054 125 G HN 0.535 nan 8.290 nan 0.000 0.544 126 N N 0.660 119.281 118.700 -0.132 0.000 2.319 126 N HA 0.265 5.006 4.740 0.000 0.000 0.305 126 N C -0.360 174.880 175.510 -0.450 0.000 1.103 126 N CA -0.625 52.291 53.050 -0.224 0.000 0.815 126 N CB 1.436 39.815 38.487 -0.180 0.000 1.288 126 N HN 0.483 nan 8.380 nan 0.000 0.493 127 N N 0.189 118.586 118.700 -0.506 0.000 2.741 127 N HA -0.166 4.574 4.740 0.000 0.000 0.250 127 N C -0.976 174.175 175.510 -0.599 0.000 1.115 127 N CA 0.578 53.184 53.050 -0.741 0.000 0.724 127 N CB -0.926 36.562 38.487 -1.666 0.000 1.090 127 N HN 0.595 nan 8.380 nan 0.000 0.558 128 N N 0.779 119.222 118.700 -0.429 0.000 2.515 128 N HA 0.464 5.205 4.740 0.000 0.000 0.279 128 N C 0.276 175.554 175.510 -0.387 0.000 1.164 128 N CA 0.055 52.905 53.050 -0.335 0.000 0.982 128 N CB 1.312 39.634 38.487 -0.275 0.000 1.170 128 N HN 0.166 nan 8.380 nan 0.000 0.474 129 I N 1.872 122.253 120.570 -0.315 0.000 2.436 129 I HA 0.249 4.420 4.170 0.000 0.000 0.289 129 I C -0.913 174.917 176.117 -0.477 0.000 1.010 129 I CA -0.734 60.336 61.300 -0.383 0.000 1.098 129 I CB 1.614 39.452 38.000 -0.271 0.000 1.266 129 I HN 0.109 nan 8.210 nan 0.000 0.434 130 L N 6.195 127.169 121.223 -0.415 0.000 2.287 130 L HA 0.436 4.776 4.340 0.000 0.000 0.287 130 L C 0.793 177.512 176.870 -0.252 0.000 1.022 130 L CA -0.087 54.576 54.840 -0.295 0.000 0.814 130 L CB 1.582 43.590 42.059 -0.085 0.000 1.217 130 L HN 0.693 nan 8.230 nan 0.000 0.420 131 T N -0.739 113.628 114.554 -0.312 0.000 2.793 131 T HA 0.156 4.506 4.350 0.000 0.000 0.299 131 T C 0.485 175.168 174.700 -0.029 0.000 1.038 131 T CA -0.451 61.550 62.100 -0.165 0.000 0.948 131 T CB 0.224 68.996 68.868 -0.160 0.000 1.231 131 T HN 0.457 nan 8.240 nan 0.000 0.538 132 H N 0.121 119.180 119.070 -0.018 0.000 3.046 132 H HA 0.238 4.794 4.556 0.000 0.000 0.303 132 H C 1.711 177.051 175.328 0.020 0.000 1.002 132 H CA 1.549 57.608 56.048 0.018 0.000 1.460 132 H CB -0.212 29.567 29.762 0.028 0.000 1.493 132 H HN 1.130 nan 8.280 nan 0.000 0.559 133 G N 3.363 112.068 108.800 -0.158 0.000 2.168 133 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 133 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 133 G C 0.465 175.367 174.900 0.003 0.000 0.997 133 G CA 0.338 45.419 45.100 -0.031 0.000 0.708 133 G HN 0.918 nan 8.290 nan 0.000 0.520 134 A N -0.714 122.099 122.820 -0.012 0.000 2.462 134 A HA 0.612 4.932 4.320 0.000 0.000 0.243 134 A C 0.403 178.000 177.584 0.022 0.000 1.076 134 A CA 0.585 52.616 52.037 -0.009 0.000 0.773 134 A CB 0.937 19.905 19.000 -0.054 0.000 1.010 134 A HN 1.209 nan 8.150 nan 0.000 0.493 135 V N 4.038 123.967 119.914 0.025 0.000 2.444 135 V HA 0.327 4.447 4.120 0.000 0.000 0.294 135 V C -0.275 175.833 176.094 0.024 0.000 1.022 135 V CA -0.236 62.103 62.300 0.065 0.000 0.850 135 V CB 1.275 33.128 31.823 0.051 0.000 0.992 135 V HN 0.733 nan 8.190 nan 0.000 0.426 136 L N 4.580 125.795 121.223 -0.012 0.000 2.265 136 L HA 0.702 5.042 4.340 0.000 0.000 0.289 136 L C 0.867 177.669 176.870 -0.113 0.000 1.033 136 L CA -0.366 54.427 54.840 -0.079 0.000 0.814 136 L CB 1.540 43.526 42.059 -0.122 0.000 1.203 136 L HN 0.780 nan 8.230 nan 0.000 0.423 137 A N 2.832 125.590 122.820 -0.102 0.000 2.455 137 A HA 0.446 4.766 4.320 0.000 0.000 0.244 137 A C 0.816 178.219 177.584 -0.301 0.000 1.099 137 A CA 0.316 52.262 52.037 -0.152 0.000 0.786 137 A CB 0.041 18.959 19.000 -0.136 0.000 1.051 137 A HN 0.778 nan 8.150 nan 0.000 0.508 138 G N -1.446 107.083 108.800 -0.452 0.000 2.614 138 G HA2 0.377 4.337 3.960 0.000 0.000 0.239 138 G HA3 0.377 4.337 3.960 0.000 0.000 0.239 138 G C 0.237 174.783 174.900 -0.590 0.000 1.240 138 G CA 0.466 45.068 45.100 -0.831 0.000 0.842 138 G HN 1.087 nan 8.290 nan 0.000 0.584 139 H N -2.041 116.649 119.070 -0.633 0.000 2.820 139 H HA -0.167 4.389 4.556 0.000 0.000 0.295 139 H C 0.094 175.102 175.328 -0.533 0.000 1.187 139 H CA 0.791 56.438 56.048 -0.668 0.000 1.144 139 H CB -1.970 26.985 29.762 -1.344 0.000 1.354 139 H HN 0.251 nan 8.280 nan 0.000 0.395 140 V N 1.461 121.179 119.914 -0.326 0.000 2.481 140 V HA 0.265 4.385 4.120 0.000 0.000 0.286 140 V C 0.886 176.798 176.094 -0.304 0.000 1.042 140 V CA -0.122 62.021 62.300 -0.261 0.000 0.928 140 V CB 2.067 33.785 31.823 -0.176 0.000 0.986 140 V HN 0.250 nan 8.190 nan 0.000 0.462 141 T N 6.450 120.751 114.554 -0.422 0.000 2.770 141 T HA 0.622 4.972 4.350 0.000 0.000 0.283 141 T C -0.598 173.986 174.700 -0.194 0.000 0.988 141 T CA -0.347 61.489 62.100 -0.439 0.000 0.957 141 T CB 0.988 69.272 68.868 -0.973 0.000 0.930 141 T HN 0.199 nan 8.240 nan 0.000 0.443 142 L N 2.710 123.883 121.223 -0.084 0.000 2.325 142 L HA 0.686 5.026 4.340 0.000 0.000 0.278 142 L C 1.162 178.058 176.870 0.043 0.000 1.023 142 L CA 0.013 54.854 54.840 0.001 0.000 0.811 142 L CB 1.318 43.361 42.059 -0.026 0.000 1.249 142 L HN 0.784 nan 8.230 nan 0.000 0.431 143 G N 1.735 110.595 108.800 0.099 0.000 3.152 143 G HA2 0.136 4.096 3.960 0.000 0.000 0.157 143 G HA3 0.136 4.096 3.960 0.000 0.000 0.157 143 G C -0.094 174.813 174.900 0.012 0.000 1.786 143 G CA -0.325 44.838 45.100 0.105 0.000 1.055 143 G HN 0.566 nan 8.290 nan 0.000 0.528 144 N N -0.627 118.071 118.700 -0.005 0.000 2.370 144 N HA 0.381 5.121 4.740 0.000 0.000 0.303 144 N C -0.704 174.716 175.510 -0.151 0.000 1.103 144 N CA -0.599 52.395 53.050 -0.093 0.000 0.848 144 N CB 1.777 40.272 38.487 0.014 0.000 1.235 144 N HN 0.325 nan 8.380 nan 0.000 0.496 145 F N -1.211 118.526 119.950 -0.355 0.000 3.093 145 F HA -0.274 4.253 4.527 0.000 0.000 0.287 145 F C 0.661 176.326 175.800 -0.225 0.000 0.882 145 F CA 0.290 58.051 58.000 -0.399 0.000 1.063 145 F CB -1.718 36.745 39.000 -0.894 0.000 1.097 145 F HN 0.530 nan 8.300 nan 0.000 0.604 146 A N 0.014 122.813 122.820 -0.036 0.000 2.322 146 A HA 0.622 4.942 4.320 0.000 0.000 0.269 146 A C -0.622 177.006 177.584 0.074 0.000 1.094 146 A CA -0.145 51.912 52.037 0.034 0.000 0.807 146 A CB 0.532 19.536 19.000 0.006 0.000 1.047 146 A HN 0.395 nan 8.150 nan 0.000 0.487 147 F N 2.775 122.703 119.950 -0.037 0.000 2.499 147 F HA 0.559 5.086 4.527 0.000 0.000 0.333 147 F C -0.946 174.835 175.800 -0.031 0.000 1.138 147 F CA -0.874 57.100 58.000 -0.042 0.000 0.945 147 F CB 1.250 40.236 39.000 -0.023 0.000 1.181 147 F HN 0.316 nan 8.300 nan 0.000 0.435 148 I N 5.315 125.666 120.570 -0.365 0.000 2.390 148 I HA 0.240 4.410 4.170 0.000 0.000 0.283 148 I C 0.209 176.132 176.117 -0.322 0.000 1.016 148 I CA -0.352 60.825 61.300 -0.205 0.000 1.151 148 I CB 0.834 38.752 38.000 -0.137 0.000 1.293 148 I HN 0.481 nan 8.210 nan 0.000 0.458 149 S N 3.693 119.327 115.700 -0.109 0.000 2.589 149 S HA 0.381 4.851 4.470 0.000 0.000 0.265 149 S C 0.877 175.457 174.600 -0.032 0.000 1.342 149 S CA -0.361 57.819 58.200 -0.033 0.000 1.005 149 S CB 0.965 64.245 63.200 0.135 0.000 0.909 149 S HN 0.797 nan 8.310 nan 0.000 0.555 150 G N -0.090 108.710 108.800 -0.000 0.000 2.636 150 G HA2 0.413 4.373 3.960 0.000 0.000 0.246 150 G HA3 0.413 4.373 3.960 0.000 0.000 0.246 150 G C 0.048 174.966 174.900 0.030 0.000 1.216 150 G CA -0.682 44.431 45.100 0.021 0.000 0.854 150 G HN 0.885 nan 8.290 nan 0.000 0.572 151 L N -1.946 119.293 121.223 0.027 0.000 3.898 151 L HA -0.161 4.179 4.340 0.000 0.000 0.407 151 L C -0.282 176.602 176.870 0.022 0.000 1.207 151 L CA -0.331 54.524 54.840 0.025 0.000 0.931 151 L CB -2.233 39.843 42.059 0.029 0.000 2.014 151 L HN 0.269 nan 8.230 nan 0.000 0.858 152 V N 0.042 119.967 119.914 0.018 0.000 2.540 152 V HA 0.827 4.947 4.120 0.000 0.000 0.302 152 V C 0.517 176.619 176.094 0.014 0.000 1.035 152 V CA 0.078 62.389 62.300 0.018 0.000 0.873 152 V CB 1.859 33.693 31.823 0.019 0.000 0.992 152 V HN 0.289 nan 8.190 nan 0.000 0.428 153 A N 4.712 127.543 122.820 0.018 0.000 2.271 153 A HA 0.820 5.140 4.320 0.000 0.000 0.317 153 A C -0.773 176.829 177.584 0.030 0.000 1.245 153 A CA -0.485 51.562 52.037 0.016 0.000 0.857 153 A CB 1.201 20.211 19.000 0.017 0.000 1.175 153 A HN 0.686 nan 8.150 nan 0.000 0.512 154 V N 4.312 124.238 119.914 0.021 0.000 2.384 154 V HA 0.217 4.337 4.120 0.000 0.000 0.287 154 V C 0.434 176.561 176.094 0.054 0.000 1.020 154 V CA -0.717 61.609 62.300 0.044 0.000 0.850 154 V CB 1.091 32.925 31.823 0.018 0.000 0.987 154 V HN 0.964 nan 8.190 nan 0.000 0.436 155 H N 4.296 123.382 119.070 0.027 0.000 2.972 155 H HA 0.077 4.633 4.556 0.000 0.000 0.343 155 H C 0.360 175.710 175.328 0.036 0.000 1.054 155 H CA 0.443 56.517 56.048 0.044 0.000 1.412 155 H CB 0.730 30.534 29.762 0.070 0.000 1.385 155 H HN 0.685 nan 8.280 nan 0.000 0.600 156 Q N 2.888 122.642 119.800 -0.076 0.000 2.349 156 Q HA -0.082 4.258 4.340 0.000 0.000 0.287 156 Q C 0.163 176.353 176.000 0.315 0.000 1.044 156 Q CA 0.600 56.398 55.803 -0.009 0.000 0.918 156 Q CB 0.411 29.101 28.738 -0.080 0.000 1.242 156 Q HN 0.705 nan 8.270 nan 0.000 0.405 157 F N -2.012 118.022 119.950 0.140 0.000 2.840 157 F HA -0.276 4.251 4.527 0.000 0.000 0.310 157 F C 0.267 176.184 175.800 0.196 0.000 0.688 157 F CA -0.077 58.010 58.000 0.145 0.000 1.286 157 F CB -2.131 36.951 39.000 0.136 0.000 1.612 157 F HN 0.467 nan 8.300 nan 0.000 0.335 158 C N 0.952 120.404 119.300 0.253 0.000 2.534 158 C HA 0.555 5.015 4.460 0.000 0.000 0.385 158 C C 0.555 175.660 174.990 0.191 0.000 1.264 158 C CA -0.214 58.959 59.018 0.257 0.000 2.342 158 C CB 0.184 28.035 27.740 0.185 0.000 2.564 158 C HN 0.194 nan 8.230 nan 0.000 0.603 159 F N 1.161 121.170 119.950 0.097 0.000 2.480 159 F HA 0.567 5.094 4.527 0.000 0.000 0.329 159 F C 0.074 176.035 175.800 0.267 0.000 1.091 159 F CA -0.607 57.479 58.000 0.143 0.000 0.972 159 F CB 1.368 40.388 39.000 0.034 0.000 1.150 159 F HN 0.157 nan 8.300 nan 0.000 0.467 160 V N 2.904 123.032 119.914 0.357 0.000 2.407 160 V HA 0.581 4.701 4.120 0.000 0.000 0.291 160 V C 0.465 176.712 176.094 0.256 0.000 1.018 160 V CA -0.931 61.519 62.300 0.250 0.000 0.842 160 V CB 1.111 33.001 31.823 0.112 0.000 0.996 160 V HN 0.912 nan 8.190 nan 0.000 0.426 161 G N 2.730 111.582 108.800 0.088 0.000 2.651 161 G HA2 0.270 4.230 3.960 0.000 0.000 0.260 161 G HA3 0.270 4.230 3.960 0.000 0.000 0.260 161 G C -0.342 174.581 174.900 0.039 0.000 1.216 161 G CA -0.448 44.633 45.100 -0.033 0.000 0.913 161 G HN 0.653 nan 8.290 nan 0.000 0.535 162 D N -0.612 119.876 120.400 0.146 0.000 2.472 162 D HA 0.064 4.705 4.640 0.000 0.000 0.237 162 D C 0.190 176.572 176.300 0.136 0.000 1.141 162 D CA 0.778 54.855 54.000 0.128 0.000 0.875 162 D CB 0.040 41.013 40.800 0.288 0.000 1.192 162 D HN 0.418 nan 8.370 nan 0.000 0.450 163 Y N -1.297 119.068 120.300 0.107 0.000 3.978 163 Y HA -0.313 4.238 4.550 0.000 0.000 0.219 163 Y C 0.848 176.781 175.900 0.057 0.000 1.153 163 Y CA 0.695 58.854 58.100 0.099 0.000 1.718 163 Y CB -2.140 36.376 38.460 0.092 0.000 1.541 163 Y HN 0.291 nan 8.280 nan 0.000 0.640 164 S N 0.020 115.792 115.700 0.120 0.000 2.654 164 S HA 0.814 5.284 4.470 0.000 0.000 0.283 164 S C -0.208 174.456 174.600 0.105 0.000 1.180 164 S CA -0.615 57.631 58.200 0.078 0.000 1.021 164 S CB 2.599 65.802 63.200 0.006 0.000 1.018 164 S HN 0.406 nan 8.310 nan 0.000 0.532 165 M N 2.084 121.736 119.600 0.088 0.000 2.393 165 M HA 0.639 5.120 4.480 0.000 0.000 0.299 165 M C -2.244 174.118 176.300 0.105 0.000 1.103 165 M CA -0.710 54.671 55.300 0.136 0.000 0.910 165 M CB 1.981 34.619 32.600 0.064 0.000 1.659 165 M HN 0.526 nan 8.290 nan 0.000 0.445 166 V N 4.174 124.179 119.914 0.151 0.000 2.378 166 V HA 0.727 4.847 4.120 0.000 0.000 0.288 166 V C 0.362 176.536 176.094 0.134 0.000 1.016 166 V CA -0.749 61.611 62.300 0.099 0.000 0.840 166 V CB 0.811 32.674 31.823 0.067 0.000 0.994 166 V HN 1.002 nan 8.190 nan 0.000 0.431 167 A N 3.792 126.664 122.820 0.088 0.000 2.313 167 A HA 0.712 5.033 4.320 0.000 0.000 0.261 167 A C 0.956 178.583 177.584 0.072 0.000 1.090 167 A CA 0.279 52.369 52.037 0.087 0.000 0.807 167 A CB 0.270 19.292 19.000 0.038 0.000 1.055 167 A HN 1.137 nan 8.150 nan 0.000 0.492 168 G N -1.068 107.776 108.800 0.074 0.000 2.491 168 G HA2 0.433 4.393 3.960 0.000 0.000 0.238 168 G HA3 0.433 4.393 3.960 0.000 0.000 0.238 168 G C 0.278 175.199 174.900 0.035 0.000 1.277 168 G CA 0.073 45.206 45.100 0.055 0.000 0.851 168 G HN 1.485 nan 8.290 nan 0.000 0.573 169 L N -1.194 120.047 121.223 0.030 0.000 3.730 169 L HA -0.179 4.161 4.340 0.000 0.000 0.410 169 L C 0.907 177.788 176.870 0.019 0.000 1.234 169 L CA 0.234 55.087 54.840 0.022 0.000 0.911 169 L CB -1.915 40.155 42.059 0.018 0.000 1.942 169 L HN 0.883 nan 8.230 nan 0.000 0.860 170 A N 0.595 123.428 122.820 0.022 0.000 2.340 170 A HA 0.725 5.045 4.320 0.000 0.000 0.331 170 A C -0.091 177.507 177.584 0.024 0.000 1.140 170 A CA -0.541 51.508 52.037 0.020 0.000 0.801 170 A CB 1.641 20.654 19.000 0.020 0.000 1.234 170 A HN 0.211 nan 8.150 nan 0.000 0.469 171 K N 2.284 122.700 120.400 0.026 0.000 2.367 171 K HA 0.550 4.870 4.320 0.000 0.000 0.263 171 K C -1.561 175.066 176.600 0.045 0.000 1.000 171 K CA -0.362 55.947 56.287 0.037 0.000 0.891 171 K CB 1.214 33.737 32.500 0.039 0.000 1.117 171 K HN 0.423 nan 8.250 nan 0.000 0.443 172 V N 5.943 125.892 119.914 0.059 0.000 2.383 172 V HA 0.093 4.213 4.120 0.000 0.000 0.275 172 V C 0.910 177.067 176.094 0.104 0.000 1.036 172 V CA -0.380 61.961 62.300 0.069 0.000 0.889 172 V CB 1.135 32.999 31.823 0.068 0.000 0.985 172 V HN 0.776 nan 8.190 nan 0.000 0.459 173 V N 1.685 121.645 119.914 0.076 0.000 3.635 173 V HA 0.394 4.515 4.120 0.000 0.000 0.266 173 V C 0.483 176.574 176.094 -0.005 0.000 1.316 173 V CA 0.423 62.751 62.300 0.046 0.000 1.060 173 V CB -0.071 31.758 31.823 0.011 0.000 0.820 173 V HN 0.772 nan 8.190 nan 0.000 0.447 174 Q N 0.133 119.954 119.800 0.035 0.000 2.587 174 Q HA 0.417 4.757 4.340 0.000 0.000 0.293 174 Q C -1.380 174.674 176.000 0.090 0.000 1.083 174 Q CA -1.082 54.745 55.803 0.041 0.000 0.792 174 Q CB 1.583 30.335 28.738 0.023 0.000 1.484 174 Q HN 0.281 nan 8.270 nan 0.000 0.446 175 D N 0.719 121.182 120.400 0.104 0.000 2.423 175 D HA 0.099 4.739 4.640 0.000 0.000 0.238 175 D C -0.739 175.685 176.300 0.207 0.000 1.142 175 D CA 0.203 54.327 54.000 0.207 0.000 0.884 175 D CB 0.791 41.702 40.800 0.186 0.000 1.199 175 D HN 0.054 nan 8.370 nan 0.000 0.438 176 V N 4.699 124.756 119.914 0.239 0.000 2.348 176 V HA 0.222 4.343 4.120 0.000 0.000 0.270 176 V C -1.923 174.126 176.094 -0.074 0.000 1.037 176 V CA -1.473 60.882 62.300 0.093 0.000 0.872 176 V CB 1.084 32.946 31.823 0.065 0.000 1.002 176 V HN 0.436 nan 8.190 nan 0.000 0.464 177 P HA 0.226 nan 4.420 nan 0.000 0.272 177 P C -2.633 174.398 177.300 -0.449 0.000 1.223 177 P CA -1.668 61.109 63.100 -0.539 0.000 0.784 177 P CB 0.057 31.768 31.700 0.019 0.000 0.923 178 P HA -0.056 nan 4.420 nan 0.000 0.269 178 P C -0.305 176.864 177.300 -0.218 0.000 1.215 178 P CA 0.446 63.218 63.100 -0.547 0.000 0.780 178 P CB -0.162 31.004 31.700 -0.890 0.000 0.898 179 Y N -2.419 118.009 120.300 0.214 0.000 4.798 179 Y HA -0.217 4.333 4.550 0.000 0.000 0.237 179 Y C 0.545 176.496 175.900 0.085 0.000 1.017 179 Y CA 0.787 59.005 58.100 0.197 0.000 2.010 179 Y CB -2.801 35.829 38.460 0.283 0.000 1.582 179 Y HN 0.179 nan 8.280 nan 0.000 0.621 180 S N -0.815 114.933 115.700 0.080 0.000 2.664 180 S HA 0.781 5.251 4.470 0.000 0.000 0.304 180 S C 0.317 174.908 174.600 -0.016 0.000 1.099 180 S CA -0.640 57.544 58.200 -0.026 0.000 1.003 180 S CB 2.308 65.427 63.200 -0.135 0.000 1.092 180 S HN 0.135 nan 8.310 nan 0.000 0.525 181 T N 1.698 116.222 114.554 -0.049 0.000 2.807 181 T HA 0.561 4.911 4.350 0.000 0.000 0.279 181 T C -0.762 173.889 174.700 -0.080 0.000 0.993 181 T CA -0.389 61.685 62.100 -0.044 0.000 0.970 181 T CB 1.155 69.997 68.868 -0.044 0.000 0.950 181 T HN 0.296 nan 8.240 nan 0.000 0.441 182 V N 3.344 123.228 119.914 -0.050 0.000 2.581 182 V HA 0.680 4.800 4.120 0.000 0.000 0.303 182 V C -0.503 175.568 176.094 -0.038 0.000 1.041 182 V CA -0.569 61.694 62.300 -0.062 0.000 0.907 182 V CB 2.070 33.872 31.823 -0.035 0.000 0.994 182 V HN 0.844 nan 8.190 nan 0.000 0.442 183 D N 1.209 121.577 120.400 -0.053 0.000 2.602 183 D HA 0.697 5.337 4.640 0.000 0.000 0.236 183 D C -0.223 176.059 176.300 -0.031 0.000 1.209 183 D CA 0.980 54.960 54.000 -0.032 0.000 0.831 183 D CB 2.298 43.076 40.800 -0.038 0.000 1.478 183 D HN 1.038 nan 8.370 nan 0.000 0.438 184 G N 1.375 110.166 108.800 -0.014 0.000 2.663 184 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 184 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 184 G C -1.156 173.743 174.900 -0.002 0.000 1.288 184 G CA -0.557 44.537 45.100 -0.011 0.000 0.836 184 G HN 0.659 nan 8.290 nan 0.000 0.584 185 N N 0.964 119.665 118.700 0.001 0.000 2.558 185 N HA 0.611 5.352 4.740 0.000 0.000 0.285 185 N C -1.702 173.813 175.510 0.007 0.000 1.112 185 N CA -1.058 51.996 53.050 0.008 0.000 0.857 185 N CB 1.376 39.870 38.487 0.012 0.000 1.376 185 N HN 0.702 nan 8.380 nan 0.000 0.526 186 P HA 0.157 nan 4.420 nan 0.000 0.268 186 P C -0.222 177.077 177.300 -0.002 0.000 1.205 186 P CA -0.231 62.874 63.100 0.008 0.000 0.771 186 P CB 0.629 32.335 31.700 0.009 0.000 0.858 187 S N 1.475 117.174 115.700 -0.001 0.000 2.617 187 S HA 0.602 5.072 4.470 0.000 0.000 0.269 187 S C 0.120 174.698 174.600 -0.038 0.000 1.292 187 S CA -0.189 58.001 58.200 -0.016 0.000 1.010 187 S CB 0.748 63.945 63.200 -0.005 0.000 0.944 187 S HN 0.812 nan 8.310 nan 0.000 0.536 188 T N -1.784 112.724 114.554 -0.076 0.000 2.853 188 T HA 0.482 4.832 4.350 0.000 0.000 0.311 188 T C -0.735 173.835 174.700 -0.216 0.000 1.307 188 T CA -0.920 61.098 62.100 -0.137 0.000 1.019 188 T CB 0.592 69.368 68.868 -0.153 0.000 1.264 188 T HN 0.618 nan 8.240 nan 0.000 0.497 189 V N 3.051 122.758 119.914 -0.345 0.000 2.450 189 V HA 0.155 4.275 4.120 0.000 0.000 0.281 189 V C 1.784 177.439 176.094 -0.733 0.000 1.019 189 V CA 0.378 62.390 62.300 -0.480 0.000 1.062 189 V CB 0.495 31.990 31.823 -0.546 0.000 0.979 189 V HN 0.919 nan 8.190 nan 0.000 0.477 190 V N 2.335 121.992 119.914 -0.428 0.000 3.307 190 V HA 0.709 4.829 4.120 0.000 0.000 0.253 190 V C 0.822 176.798 176.094 -0.198 0.000 1.149 190 V CA 1.069 63.176 62.300 -0.321 0.000 1.112 190 V CB -0.154 31.577 31.823 -0.153 0.000 0.777 190 V HN 1.003 nan 8.190 nan 0.000 0.464 191 G N -0.347 108.362 108.800 -0.152 0.000 2.341 191 G HA2 0.473 4.434 3.960 0.000 0.000 0.299 191 G HA3 0.473 4.434 3.960 0.000 0.000 0.299 191 G C -1.784 173.110 174.900 -0.011 0.000 1.274 191 G CA -0.856 44.246 45.100 0.003 0.000 0.853 191 G HN 0.226 nan 8.290 nan 0.000 0.493 192 L N 0.433 121.675 121.223 0.033 0.000 2.344 192 L HA 0.444 4.784 4.340 0.000 0.000 0.272 192 L C 0.141 177.034 176.870 0.038 0.000 1.035 192 L CA -1.036 53.833 54.840 0.048 0.000 0.807 192 L CB 1.637 43.759 42.059 0.104 0.000 1.237 192 L HN 0.481 nan 8.230 nan 0.000 0.442 193 N N 0.511 119.248 118.700 0.062 0.000 2.895 193 N HA 0.042 4.782 4.740 0.000 0.000 0.277 193 N C 0.650 176.169 175.510 0.016 0.000 1.185 193 N CA 0.188 53.260 53.050 0.037 0.000 1.106 193 N CB 0.411 38.941 38.487 0.072 0.000 1.422 193 N HN 0.521 nan 8.380 nan 0.000 0.521 194 S N 0.387 116.085 115.700 -0.003 0.000 2.383 194 S HA -0.134 4.336 4.470 0.000 0.000 0.227 194 S C 1.982 176.548 174.600 -0.057 0.000 1.026 194 S CA 1.006 59.193 58.200 -0.022 0.000 0.981 194 S CB -0.198 62.995 63.200 -0.012 0.000 0.818 194 S HN 0.522 nan 8.310 nan 0.000 0.472 195 V N 2.338 122.217 119.914 -0.058 0.000 2.255 195 V HA -0.138 3.982 4.120 0.000 0.000 0.247 195 V C 2.167 178.210 176.094 -0.086 0.000 1.051 195 V CA 2.486 64.743 62.300 -0.072 0.000 1.018 195 V CB -1.303 30.472 31.823 -0.080 0.000 0.641 195 V HN 0.492 nan 8.190 nan 0.000 0.445 196 G N -0.994 107.765 108.800 -0.069 0.000 2.422 196 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 196 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 196 G C 1.625 176.375 174.900 -0.250 0.000 1.146 196 G CA 1.219 46.289 45.100 -0.051 0.000 0.769 196 G HN 0.521 nan 8.290 nan 0.000 0.547 197 M N -0.113 119.291 119.600 -0.328 0.000 2.175 197 M HA 0.006 4.486 4.480 0.000 0.000 0.264 197 M C 2.598 178.623 176.300 -0.458 0.000 1.063 197 M CA 1.278 56.191 55.300 -0.644 0.000 1.119 197 M CB -0.148 32.238 32.600 -0.357 0.000 1.377 197 M HN 0.144 nan 8.290 nan 0.000 0.415 198 K N -0.314 119.953 120.400 -0.220 0.000 2.057 198 K HA -0.136 4.185 4.320 0.000 0.000 0.206 198 K C 2.007 178.525 176.600 -0.138 0.000 1.050 198 K CA 1.057 57.267 56.287 -0.129 0.000 0.935 198 K CB -0.174 32.279 32.500 -0.077 0.000 0.715 198 K HN 0.177 nan 8.250 nan 0.000 0.439 199 R N 0.433 120.840 120.500 -0.155 0.000 2.237 199 R HA -0.034 4.306 4.340 0.000 0.000 0.219 199 R C 1.388 177.584 176.300 -0.174 0.000 1.080 199 R CA 0.974 57.000 56.100 -0.124 0.000 0.995 199 R CB 0.069 30.319 30.300 -0.083 0.000 0.875 199 R HN 0.145 nan 8.270 nan 0.000 0.462 200 A N -0.671 121.952 122.820 -0.328 0.000 2.345 200 A HA 0.286 4.606 4.320 0.000 0.000 0.225 200 A C 1.119 178.608 177.584 -0.158 0.000 1.243 200 A CA 0.396 52.197 52.037 -0.394 0.000 0.875 200 A CB 0.029 18.462 19.000 -0.945 0.000 0.929 200 A HN 0.405 nan 8.150 nan 0.000 0.502 201 G N -0.928 107.823 108.800 -0.081 0.000 2.179 201 G HA2 -0.258 3.703 3.960 0.000 0.000 0.257 201 G HA3 -0.258 3.703 3.960 0.000 0.000 0.257 201 G C -0.125 174.869 174.900 0.157 0.000 1.010 201 G CA 0.086 45.205 45.100 0.031 0.000 0.736 201 G HN 0.267 nan 8.290 nan 0.000 0.513 202 F N 2.227 122.084 119.950 -0.155 0.000 2.543 202 F HA 0.419 4.947 4.527 0.000 0.000 0.375 202 F C 1.551 177.282 175.800 -0.116 0.000 1.075 202 F CA -0.709 57.195 58.000 -0.160 0.000 1.225 202 F CB 0.634 39.500 39.000 -0.224 0.000 1.099 202 F HN 0.355 nan 8.300 nan 0.000 0.561 203 S N 4.797 120.512 115.700 0.026 0.000 2.576 203 S HA 0.207 4.677 4.470 0.000 0.000 0.276 203 S C -1.782 172.811 174.600 -0.012 0.000 1.339 203 S CA -1.075 57.119 58.200 -0.010 0.000 1.039 203 S CB 1.201 64.373 63.200 -0.046 0.000 0.902 203 S HN 0.358 nan 8.310 nan 0.000 0.516 204 P HA -0.168 nan 4.420 nan 0.000 0.218 204 P C 1.061 178.344 177.300 -0.028 0.000 1.152 204 P CA 1.588 64.679 63.100 -0.014 0.000 0.857 204 P CB 0.012 31.702 31.700 -0.016 0.000 0.787 205 E N -1.179 118.993 120.200 -0.045 0.000 2.106 205 E HA -0.103 4.247 4.350 0.000 0.000 0.192 205 E C 1.979 178.527 176.600 -0.086 0.000 0.984 205 E CA 0.851 57.215 56.400 -0.061 0.000 0.806 205 E CB -0.845 28.816 29.700 -0.065 0.000 0.750 205 E HN 0.022 nan 8.360 nan 0.000 0.458 206 V N 0.716 120.557 119.914 -0.122 0.000 2.307 206 V HA -0.231 3.889 4.120 0.000 0.000 0.245 206 V C 2.178 178.180 176.094 -0.153 0.000 1.045 206 V CA 1.736 63.909 62.300 -0.212 0.000 1.024 206 V CB -0.372 31.212 31.823 -0.399 0.000 0.651 206 V HN 0.181 nan 8.190 nan 0.000 0.449 207 R N 0.213 120.682 120.500 -0.051 0.000 2.081 207 R HA -0.151 4.189 4.340 0.000 0.000 0.235 207 R C 2.257 178.562 176.300 0.009 0.000 1.131 207 R CA 1.685 57.792 56.100 0.012 0.000 0.960 207 R CB -0.440 29.883 30.300 0.039 0.000 0.856 207 R HN 0.515 nan 8.270 nan 0.000 0.436 208 N N 0.632 119.329 118.700 -0.004 0.000 2.166 208 N HA -0.124 4.616 4.740 0.000 0.000 0.186 208 N C 1.614 177.139 175.510 0.024 0.000 1.019 208 N CA 1.456 54.513 53.050 0.011 0.000 0.856 208 N CB -0.277 38.204 38.487 -0.010 0.000 0.993 208 N HN 0.223 nan 8.380 nan 0.000 0.426 209 A N 1.072 123.882 122.820 -0.017 0.000 1.930 209 A HA -0.029 4.291 4.320 0.000 0.000 0.217 209 A C 2.323 179.915 177.584 0.013 0.000 1.175 209 A CA 0.761 52.793 52.037 -0.009 0.000 0.627 209 A CB -0.555 18.406 19.000 -0.065 0.000 0.815 209 A HN 0.198 nan 8.150 nan 0.000 0.443 210 I N -0.608 119.948 120.570 -0.022 0.000 2.179 210 I HA -0.270 3.900 4.170 0.000 0.000 0.242 210 I C 2.556 178.761 176.117 0.146 0.000 1.088 210 I CA 1.856 63.161 61.300 0.009 0.000 1.357 210 I CB -0.287 37.683 38.000 -0.050 0.000 1.051 210 I HN 0.359 nan 8.210 nan 0.000 0.409 211 K N 0.364 120.860 120.400 0.160 0.000 2.032 211 K HA -0.306 4.014 4.320 0.000 0.000 0.209 211 K C 2.295 179.001 176.600 0.176 0.000 1.048 211 K CA 2.033 58.441 56.287 0.201 0.000 0.927 211 K CB -0.238 32.343 32.500 0.135 0.000 0.712 211 K HN 0.334 nan 8.250 nan 0.000 0.441 212 H N -0.100 118.997 119.070 0.045 0.000 2.353 212 H HA -0.044 4.512 4.556 0.000 0.000 0.300 212 H C 1.634 176.955 175.328 -0.012 0.000 1.090 212 H CA 1.949 58.006 56.048 0.014 0.000 1.327 212 H CB -0.207 29.545 29.762 -0.017 0.000 1.383 212 H HN 0.327 nan 8.280 nan 0.000 0.508 213 A N 0.057 122.809 122.820 -0.113 0.000 1.873 213 A HA -0.236 4.084 4.320 0.000 0.000 0.218 213 A C 2.102 179.490 177.584 -0.326 0.000 1.193 213 A CA 1.851 53.722 52.037 -0.276 0.000 0.629 213 A CB -1.277 17.539 19.000 -0.307 0.000 0.826 213 A HN 0.614 nan 8.150 nan 0.000 0.447 214 Y N -0.114 120.148 120.300 -0.064 0.000 2.373 214 Y HA -0.090 4.461 4.550 0.000 0.000 0.293 214 Y C 2.325 178.241 175.900 0.028 0.000 1.129 214 Y CA 1.345 59.442 58.100 -0.005 0.000 1.226 214 Y CB -0.204 38.388 38.460 0.221 0.000 1.000 214 Y HN 0.357 nan 8.280 nan 0.000 0.549 215 K N 0.119 120.598 120.400 0.132 0.000 2.026 215 K HA -0.147 4.173 4.320 0.000 0.000 0.208 215 K C 1.859 178.437 176.600 -0.037 0.000 1.048 215 K CA 1.716 58.060 56.287 0.095 0.000 0.929 215 K CB -0.255 32.242 32.500 -0.005 0.000 0.713 215 K HN 0.161 nan 8.250 nan 0.000 0.439 216 V N 1.675 121.455 119.914 -0.224 0.000 2.307 216 V HA -0.251 3.869 4.120 0.000 0.000 0.245 216 V C 2.364 178.335 176.094 -0.205 0.000 1.045 216 V CA 1.723 63.887 62.300 -0.227 0.000 1.024 216 V CB -0.381 31.256 31.823 -0.309 0.000 0.651 216 V HN 0.299 nan 8.190 nan 0.000 0.449 217 I N -1.211 119.184 120.570 -0.292 0.000 2.163 217 I HA -0.275 3.895 4.170 0.000 0.000 0.243 217 I C 2.252 178.158 176.117 -0.351 0.000 1.085 217 I CA 2.086 63.119 61.300 -0.446 0.000 1.347 217 I CB -0.263 37.280 38.000 -0.762 0.000 1.044 217 I HN 0.298 nan 8.210 nan 0.000 0.408 218 Y N -1.938 118.283 120.300 -0.132 0.000 2.498 218 Y HA 0.158 4.709 4.550 0.000 0.000 0.259 218 Y C 1.558 177.170 175.900 -0.480 0.000 1.086 218 Y CA 0.169 58.084 58.100 -0.307 0.000 1.287 218 Y CB 0.173 38.341 38.460 -0.487 0.000 1.146 218 Y HN 0.151 nan 8.280 nan 0.000 0.523 219 H N -1.756 117.332 119.070 0.030 0.000 2.510 219 H HA 0.413 4.969 4.556 0.000 0.000 0.266 219 H C 0.456 175.769 175.328 -0.024 0.000 1.146 219 H CA 0.080 56.114 56.048 -0.025 0.000 0.993 219 H CB 0.736 30.461 29.762 -0.061 0.000 1.727 219 H HN 0.045 nan 8.280 nan 0.000 0.590 220 S N -0.518 115.209 115.700 0.045 0.000 2.749 220 S HA 0.228 4.698 4.470 0.000 0.000 0.246 220 S C 1.400 176.006 174.600 0.010 0.000 1.023 220 S CA 0.289 58.500 58.200 0.019 0.000 1.012 220 S CB 0.947 64.138 63.200 -0.015 0.000 0.942 220 S HN 0.682 nan 8.310 nan 0.000 0.531 221 G N 2.751 111.561 108.800 0.016 0.000 2.273 221 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 221 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 221 G C -0.053 174.850 174.900 0.004 0.000 1.047 221 G CA 0.799 45.907 45.100 0.014 0.000 0.869 221 G HN 0.701 nan 8.290 nan 0.000 0.502 222 I N -3.682 116.885 120.570 -0.006 0.000 2.865 222 I HA 0.763 4.933 4.170 0.000 0.000 0.302 222 I C 0.457 176.565 176.117 -0.015 0.000 1.140 222 I CA -1.316 59.976 61.300 -0.014 0.000 1.021 222 I CB 1.765 39.749 38.000 -0.028 0.000 1.233 222 I HN -0.015 nan 8.210 nan 0.000 0.427 223 S N 1.608 117.301 115.700 -0.011 0.000 2.559 223 S HA -0.052 4.418 4.470 0.000 0.000 0.282 223 S C 1.255 175.838 174.600 -0.029 0.000 1.336 223 S CA 0.334 58.530 58.200 -0.005 0.000 1.037 223 S CB 0.961 64.159 63.200 -0.003 0.000 0.853 223 S HN 0.899 nan 8.310 nan 0.000 0.523 224 T N 1.184 115.730 114.554 -0.013 0.000 2.746 224 T HA -0.163 4.187 4.350 0.000 0.000 0.267 224 T C 1.969 176.625 174.700 -0.073 0.000 1.039 224 T CA 1.561 63.627 62.100 -0.056 0.000 1.142 224 T CB -0.210 68.681 68.868 0.039 0.000 0.866 224 T HN 0.580 nan 8.240 nan 0.000 0.444 225 R N 0.172 120.656 120.500 -0.027 0.000 2.073 225 R HA -0.047 4.293 4.340 0.000 0.000 0.234 225 R C 2.568 178.839 176.300 -0.048 0.000 1.134 225 R CA 1.611 57.694 56.100 -0.028 0.000 0.952 225 R CB -0.125 30.170 30.300 -0.008 0.000 0.850 225 R HN 0.351 nan 8.270 nan 0.000 0.433 226 K N -0.169 120.205 120.400 -0.044 0.000 2.032 226 K HA -0.147 4.173 4.320 0.000 0.000 0.209 226 K C 2.110 178.666 176.600 -0.072 0.000 1.048 226 K CA 1.520 57.778 56.287 -0.047 0.000 0.927 226 K CB -0.200 32.278 32.500 -0.036 0.000 0.712 226 K HN 0.257 nan 8.250 nan 0.000 0.441 227 A N 1.441 124.199 122.820 -0.102 0.000 1.883 227 A HA -0.171 4.149 4.320 0.000 0.000 0.217 227 A C 2.146 179.626 177.584 -0.174 0.000 1.186 227 A CA 1.417 53.365 52.037 -0.150 0.000 0.624 227 A CB -0.735 18.141 19.000 -0.207 0.000 0.822 227 A HN 0.179 nan 8.150 nan 0.000 0.444 228 L N -0.597 120.514 121.223 -0.187 0.000 2.046 228 L HA -0.200 4.140 4.340 0.000 0.000 0.208 228 L C 2.155 178.962 176.870 -0.105 0.000 1.077 228 L CA 1.457 56.192 54.840 -0.175 0.000 0.747 228 L CB -0.720 41.247 42.059 -0.154 0.000 0.896 228 L HN 0.291 nan 8.230 nan 0.000 0.432 229 D N 0.011 120.365 120.400 -0.077 0.000 2.117 229 D HA -0.181 4.460 4.640 0.000 0.000 0.197 229 D C 2.161 178.431 176.300 -0.050 0.000 0.987 229 D CA 1.111 55.081 54.000 -0.051 0.000 0.829 229 D CB -0.037 40.739 40.800 -0.039 0.000 0.961 229 D HN 0.376 nan 8.370 nan 0.000 0.460 230 E N 0.081 120.245 120.200 -0.060 0.000 2.077 230 E HA -0.113 4.237 4.350 0.000 0.000 0.193 230 E C 2.395 178.966 176.600 -0.047 0.000 0.989 230 E CA 0.393 56.763 56.400 -0.050 0.000 0.800 230 E CB -0.073 29.593 29.700 -0.056 0.000 0.746 230 E HN 0.260 nan 8.360 nan 0.000 0.452 231 L N 0.920 122.098 121.223 -0.075 0.000 2.017 231 L HA -0.203 4.137 4.340 0.000 0.000 0.208 231 L C 2.458 179.302 176.870 -0.043 0.000 1.073 231 L CA 1.224 56.024 54.840 -0.066 0.000 0.745 231 L CB -0.261 41.724 42.059 -0.124 0.000 0.894 231 L HN 0.142 nan 8.230 nan 0.000 0.432 232 E N -0.239 119.932 120.200 -0.048 0.000 2.085 232 E HA -0.249 4.101 4.350 0.000 0.000 0.194 232 E C 2.217 178.805 176.600 -0.020 0.000 0.994 232 E CA 1.183 57.565 56.400 -0.030 0.000 0.801 232 E CB -0.103 29.581 29.700 -0.027 0.000 0.743 232 E HN 0.510 nan 8.360 nan 0.000 0.453 233 A N 1.169 123.976 122.820 -0.021 0.000 1.969 233 A HA -0.168 4.152 4.320 0.000 0.000 0.218 233 A C 2.246 179.823 177.584 -0.011 0.000 1.169 233 A CA 1.674 53.702 52.037 -0.015 0.000 0.635 233 A CB -0.495 18.496 19.000 -0.016 0.000 0.810 233 A HN 0.333 nan 8.150 nan 0.000 0.445 234 S N -1.864 113.831 115.700 -0.009 0.000 2.469 234 S HA 0.296 4.766 4.470 0.000 0.000 0.238 234 S C 1.517 176.111 174.600 -0.010 0.000 0.998 234 S CA 1.386 59.584 58.200 -0.003 0.000 0.957 234 S CB -0.394 62.815 63.200 0.015 0.000 0.764 234 S HN 1.865 nan 8.310 nan 0.000 0.514 235 G N 2.530 111.323 108.800 -0.011 0.000 2.780 235 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 235 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 235 G C -0.429 174.462 174.900 -0.014 0.000 1.965 235 G CA -0.331 44.761 45.100 -0.013 0.000 1.577 235 G HN 0.767 nan 8.290 nan 0.000 0.543 236 N N 2.346 121.034 118.700 -0.019 0.000 2.807 236 N HA 0.531 5.271 4.740 0.000 0.000 0.259 236 N C -0.106 175.389 175.510 -0.025 0.000 1.149 236 N CA -0.072 52.965 53.050 -0.022 0.000 1.042 236 N CB 0.436 38.906 38.487 -0.027 0.000 1.367 236 N HN 0.611 nan 8.380 nan 0.000 0.516 237 L N 1.792 123.005 121.223 -0.018 0.000 2.305 237 L HA 0.399 4.739 4.340 0.000 0.000 0.281 237 L C 0.964 177.822 176.870 -0.020 0.000 1.085 237 L CA -1.271 53.559 54.840 -0.017 0.000 0.813 237 L CB 0.481 42.535 42.059 -0.007 0.000 1.157 237 L HN 0.477 nan 8.230 nan 0.000 0.436 238 I N -1.074 119.475 120.570 -0.034 0.000 2.882 238 I HA 0.136 4.306 4.170 0.000 0.000 0.286 238 I C 0.894 176.999 176.117 -0.020 0.000 1.139 238 I CA -0.440 60.832 61.300 -0.047 0.000 1.379 238 I CB 0.669 38.614 38.000 -0.091 0.000 1.410 238 I HN 0.515 nan 8.210 nan 0.000 0.594 239 E N 2.237 122.425 120.200 -0.020 0.000 2.118 239 E HA -0.222 4.128 4.350 0.000 0.000 0.195 239 E C 1.861 178.525 176.600 0.106 0.000 0.992 239 E CA 1.669 58.088 56.400 0.032 0.000 0.804 239 E CB -0.303 29.404 29.700 0.012 0.000 0.741 239 E HN 0.737 nan 8.360 nan 0.000 0.458 240 Q N -0.477 119.359 119.800 0.059 0.000 2.119 240 Q HA -0.039 4.302 4.340 0.000 0.000 0.201 240 Q C 2.157 178.299 176.000 0.237 0.000 0.972 240 Q CA 0.944 56.865 55.803 0.197 0.000 0.847 240 Q CB -0.122 28.550 28.738 -0.110 0.000 0.903 240 Q HN 0.160 nan 8.270 nan 0.000 0.433 241 V N 0.538 120.494 119.914 0.071 0.000 2.548 241 V HA -0.195 3.925 4.120 0.000 0.000 0.249 241 V C 1.861 177.983 176.094 0.047 0.000 1.055 241 V CA 1.452 63.764 62.300 0.020 0.000 1.065 241 V CB -0.335 31.466 31.823 -0.036 0.000 0.681 241 V HN 0.296 nan 8.190 nan 0.000 0.462 242 K N -0.561 119.892 120.400 0.087 0.000 2.057 242 K HA -0.226 4.095 4.320 0.000 0.000 0.207 242 K C 2.156 178.872 176.600 0.194 0.000 1.049 242 K CA 2.126 58.478 56.287 0.108 0.000 0.931 242 K CB -0.345 32.217 32.500 0.104 0.000 0.714 242 K HN 0.662 nan 8.250 nan 0.000 0.440 243 Y N 1.363 121.743 120.300 0.134 0.000 2.163 243 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 243 Y C 1.931 177.979 175.900 0.246 0.000 1.136 243 Y CA 1.185 59.401 58.100 0.193 0.000 1.147 243 Y CB -0.065 38.531 38.460 0.226 0.000 0.987 243 Y HN -0.083 nan 8.280 nan 0.000 0.509 244 I N 0.576 121.131 120.570 -0.025 0.000 2.118 244 I HA -0.399 3.771 4.170 0.000 0.000 0.241 244 I C 2.314 178.514 176.117 0.139 0.000 1.070 244 I CA 1.968 63.242 61.300 -0.043 0.000 1.327 244 I CB -0.507 37.422 38.000 -0.118 0.000 1.034 244 I HN 0.313 nan 8.210 nan 0.000 0.405 245 I N 0.566 121.163 120.570 0.045 0.000 2.127 245 I HA -0.355 3.815 4.170 0.000 0.000 0.241 245 I C 2.671 178.868 176.117 0.133 0.000 1.075 245 I CA 1.650 62.974 61.300 0.040 0.000 1.334 245 I CB -0.431 37.560 38.000 -0.015 0.000 1.040 245 I HN 0.209 nan 8.210 nan 0.000 0.405 246 K N 0.750 121.236 120.400 0.142 0.000 2.063 246 K HA -0.253 4.067 4.320 0.000 0.000 0.208 246 K C 2.257 178.940 176.600 0.138 0.000 1.048 246 K CA 1.664 58.036 56.287 0.142 0.000 0.928 246 K CB -0.301 32.307 32.500 0.181 0.000 0.713 246 K HN 0.142 nan 8.250 nan 0.000 0.442 247 F N 0.653 120.610 119.950 0.012 0.000 2.065 247 F HA -0.251 4.276 4.527 0.000 0.000 0.298 247 F C 1.668 177.430 175.800 -0.064 0.000 1.112 247 F CA 1.793 59.749 58.000 -0.072 0.000 1.212 247 F CB -0.344 38.511 39.000 -0.242 0.000 0.975 247 F HN -0.008 nan 8.300 nan 0.000 0.476 248 F N 0.490 120.518 119.950 0.131 0.000 2.102 248 F HA -0.195 4.332 4.527 0.000 0.000 0.298 248 F C 2.496 178.258 175.800 -0.063 0.000 1.105 248 F CA 1.417 59.440 58.000 0.039 0.000 1.239 248 F CB -0.691 38.331 39.000 0.036 0.000 0.991 248 F HN -0.169 nan 8.300 nan 0.000 0.474 249 R N 0.260 120.839 120.500 0.131 0.000 2.081 249 R HA -0.123 4.217 4.340 0.000 0.000 0.235 249 R C 1.225 177.495 176.300 -0.049 0.000 1.131 249 R CA 1.439 57.560 56.100 0.035 0.000 0.960 249 R CB -1.052 29.267 30.300 0.032 0.000 0.856 249 R HN 0.275 nan 8.270 nan 0.000 0.436 250 D N 0.381 120.711 120.400 -0.115 0.000 2.340 250 D HA -0.005 4.635 4.640 0.000 0.000 0.220 250 D C 0.283 176.385 176.300 -0.330 0.000 1.039 250 D CA 0.222 54.103 54.000 -0.197 0.000 0.866 250 D CB 0.035 40.711 40.800 -0.206 0.000 0.913 250 D HN -0.065 nan 8.370 nan 0.000 0.523 251 S N 0.762 116.257 115.700 -0.341 0.000 2.533 251 S HA -0.006 4.464 4.470 0.000 0.000 0.282 251 S C 0.916 175.367 174.600 -0.249 0.000 1.304 251 S CA -0.402 57.557 58.200 -0.400 0.000 1.063 251 S CB 0.844 63.839 63.200 -0.341 0.000 0.881 251 S HN -0.020 nan 8.310 nan 0.000 0.493 252 D N 4.388 124.644 120.400 -0.240 0.000 2.197 252 D HA 0.040 4.680 4.640 0.000 0.000 0.212 252 D C 1.780 178.029 176.300 -0.085 0.000 0.963 252 D CA 0.964 54.885 54.000 -0.132 0.000 0.864 252 D CB 0.008 40.755 40.800 -0.087 0.000 1.009 252 D HN 0.589 nan 8.370 nan 0.000 0.479 253 R N 0.292 120.757 120.500 -0.059 0.000 2.246 253 R HA 0.286 4.626 4.340 0.000 0.000 0.199 253 R C 0.911 177.184 176.300 -0.045 0.000 0.984 253 R CA 0.514 56.589 56.100 -0.041 0.000 1.015 253 R CB 0.568 30.864 30.300 -0.006 0.000 0.930 253 R HN 0.139 nan 8.270 nan 0.000 0.475 254 G N 0.262 109.025 108.800 -0.061 0.000 2.663 254 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 254 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 254 G C -0.882 173.992 174.900 -0.043 0.000 1.288 254 G CA -0.939 44.136 45.100 -0.041 0.000 0.836 254 G HN -0.001 nan 8.290 nan 0.000 0.584 255 V N 0.887 120.782 119.914 -0.033 0.000 2.483 255 V HA 0.601 4.721 4.120 0.000 0.000 0.295 255 V C 1.132 177.272 176.094 0.076 0.000 1.035 255 V CA -0.125 62.147 62.300 -0.046 0.000 0.896 255 V CB 1.584 33.186 31.823 -0.367 0.000 0.986 255 V HN 1.111 nan 8.190 nan 0.000 0.447 256 T N 4.584 119.187 114.554 0.080 0.000 2.923 256 T HA -0.026 4.324 4.350 0.000 0.000 0.304 256 T C 0.438 175.224 174.700 0.142 0.000 1.044 256 T CA 0.286 62.434 62.100 0.081 0.000 1.141 256 T CB -0.264 68.626 68.868 0.037 0.000 1.023 256 T HN 0.697 nan 8.240 nan 0.000 0.533 257 N N 1.713 120.469 118.700 0.094 0.000 2.371 257 N HA 0.044 4.784 4.740 0.000 0.000 0.243 257 N C 0.018 175.424 175.510 -0.174 0.000 1.287 257 N CA -0.030 53.066 53.050 0.076 0.000 0.911 257 N CB 0.272 38.792 38.487 0.055 0.000 1.142 257 N HN 0.569 nan 8.380 nan 0.000 0.451 258 H N 1.052 119.832 119.070 -0.484 0.000 2.481 258 H HA 0.234 4.790 4.556 0.000 0.000 0.339 258 H C 0.281 175.447 175.328 -0.270 0.000 1.131 258 H CA -0.433 55.238 56.048 -0.629 0.000 1.301 258 H CB 0.875 30.003 29.762 -1.057 0.000 1.476 258 H HN 0.462 nan 8.280 nan 0.000 0.529 259 R N 0.000 120.366 120.500 -0.223 0.000 2.786 259 R HA 0.000 4.340 4.340 0.000 0.000 0.208 259 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 259 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535