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 3gpt_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.527 174.600 -0.122 0.000 1.055 -8 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 -8 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 -7 D N 4.199 124.536 120.400 -0.106 0.000 2.342 -7 D HA 0.306 4.946 4.640 0.000 0.000 0.260 -7 D C -1.932 174.264 176.300 -0.173 0.000 1.278 -7 D CA -1.740 52.183 54.000 -0.129 0.000 0.910 -7 D CB 1.266 42.025 40.800 -0.069 0.000 1.079 -7 D HN 0.018 nan 8.370 nan 0.000 0.496 -6 P HA -0.095 nan 4.420 nan 0.000 0.218 -6 P C 0.749 177.967 177.300 -0.137 0.000 1.146 -6 P CA 0.835 63.716 63.100 -0.365 0.000 0.813 -6 P CB 0.307 31.392 31.700 -1.024 0.000 0.778 -5 S N -1.693 113.965 115.700 -0.070 0.000 2.631 -5 S HA 0.108 4.578 4.470 0.000 0.000 0.217 -5 S C 1.021 175.628 174.600 0.011 0.000 0.958 -5 S CA 0.343 58.562 58.200 0.031 0.000 0.920 -5 S CB -0.379 62.872 63.200 0.084 0.000 0.776 -5 S HN 0.065 nan 8.310 nan 0.000 0.517 -4 S N 0.374 116.059 115.700 -0.026 0.000 2.937 -4 S HA 0.380 4.850 4.470 0.000 0.000 0.252 -4 S C 1.017 175.592 174.600 -0.042 0.000 1.022 -4 S CA -0.397 57.788 58.200 -0.026 0.000 1.079 -4 S CB 0.217 63.400 63.200 -0.028 0.000 1.035 -4 S HN 0.362 nan 8.310 nan 0.000 0.594 -3 I N 1.544 122.086 120.570 -0.047 0.000 2.385 -3 I HA 0.014 4.184 4.170 0.000 0.000 0.244 -3 I C 1.423 177.503 176.117 -0.062 0.000 1.089 -3 I CA 1.140 62.406 61.300 -0.057 0.000 1.410 -3 I CB -0.382 37.582 38.000 -0.060 0.000 1.117 -3 I HN 0.290 nan 8.210 nan 0.000 0.429 -2 N N 0.119 118.787 118.700 -0.054 0.000 2.409 -2 N HA 0.182 4.922 4.740 0.000 0.000 0.174 -2 N C 0.811 176.285 175.510 -0.060 0.000 1.037 -2 N CA 0.578 53.581 53.050 -0.077 0.000 0.898 -2 N CB 0.425 38.854 38.487 -0.097 0.000 1.010 -2 N HN 0.402 nan 8.380 nan 0.000 0.445 2 I N -2.091 118.513 120.570 0.057 0.000 3.074 2 I HA 0.928 5.098 4.170 0.000 0.000 0.310 2 I C -1.179 174.957 176.117 0.032 0.000 1.153 2 I CA -1.522 59.797 61.300 0.033 0.000 0.993 2 I CB 2.299 40.300 38.000 0.002 0.000 1.237 2 I HN 0.433 nan 8.210 nan 0.000 0.443 3 V N 3.131 123.055 119.914 0.017 0.000 2.932 3 V HA 0.634 4.754 4.120 0.000 0.000 0.307 3 V C -1.079 175.009 176.094 -0.010 0.000 1.147 3 V CA -0.662 61.649 62.300 0.018 0.000 0.951 3 V CB 2.391 34.245 31.823 0.051 0.000 1.031 3 V HN 0.656 nan 8.190 nan 0.000 0.426 4 V N 3.453 123.359 119.914 -0.012 0.000 2.808 4 V HA 0.968 5.088 4.120 0.000 0.000 0.308 4 V C -0.558 175.535 176.094 -0.002 0.000 1.099 4 V CA 0.140 62.423 62.300 -0.028 0.000 0.920 4 V CB 1.939 33.723 31.823 -0.065 0.000 1.014 4 V HN 1.338 nan 8.190 nan 0.000 0.425 5 A N 7.404 130.230 122.820 0.011 0.000 2.374 5 A HA 1.002 5.322 4.320 0.000 0.000 0.317 5 A C -0.825 176.785 177.584 0.042 0.000 1.094 5 A CA -0.731 51.320 52.037 0.023 0.000 0.765 5 A CB 1.942 20.953 19.000 0.019 0.000 1.268 5 A HN 0.928 nan 8.150 nan 0.000 0.438 6 M N 1.134 120.769 119.600 0.059 0.000 2.531 6 M HA 0.433 4.913 4.480 0.000 0.000 0.286 6 M C -0.285 176.089 176.300 0.123 0.000 1.232 6 M CA -0.479 54.890 55.300 0.115 0.000 0.877 6 M CB 2.926 35.644 32.600 0.195 0.000 1.726 6 M HN 0.880 nan 8.290 nan 0.000 0.463 7 T N -0.816 113.843 114.554 0.174 0.000 2.929 7 T HA 0.927 5.277 4.350 0.000 0.000 0.284 7 T C -0.087 174.744 174.700 0.218 0.000 1.014 7 T CA -0.596 61.598 62.100 0.156 0.000 1.051 7 T CB 1.930 70.864 68.868 0.110 0.000 1.028 7 T HN 0.840 nan 8.240 nan 0.000 0.485 8 G N 0.403 109.279 108.800 0.126 0.000 2.827 8 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 8 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 8 G C -1.260 173.674 174.900 0.057 0.000 1.362 8 G CA -1.149 44.000 45.100 0.082 0.000 0.809 8 G HN 0.736 nan 8.290 nan 0.000 0.522 9 K N 1.011 121.430 120.400 0.032 0.000 2.361 9 K HA 0.255 4.575 4.320 0.000 0.000 0.283 9 K C 1.682 178.301 176.600 0.031 0.000 1.078 9 K CA 1.169 57.472 56.287 0.027 0.000 1.041 9 K CB 0.039 32.547 32.500 0.013 0.000 0.932 9 K HN 0.949 nan 8.250 nan 0.000 0.462 10 S N 2.504 118.220 115.700 0.026 0.000 2.547 10 S HA -0.432 4.038 4.470 0.000 0.000 0.428 10 S C 1.780 176.402 174.600 0.036 0.000 1.180 10 S CA 2.163 60.382 58.200 0.031 0.000 2.217 10 S CB -1.919 61.304 63.200 0.038 0.000 1.761 10 S HN 1.017 nan 8.310 nan 0.000 0.498 11 C N 3.012 122.341 119.300 0.047 0.000 2.625 11 C HA 0.559 5.019 4.460 0.000 0.000 0.285 11 C C 1.024 176.046 174.990 0.054 0.000 1.279 11 C CA -0.544 58.500 59.018 0.044 0.000 1.698 11 C CB -1.929 25.831 27.740 0.033 0.000 1.821 11 C HN 0.786 nan 8.230 nan 0.000 0.600 12 K N 2.214 122.463 120.400 -0.251 0.000 2.253 12 K HA 0.420 4.740 4.320 0.000 0.000 0.273 12 K C 0.613 177.113 176.600 -0.165 0.000 1.118 12 K CA 0.773 56.957 56.287 -0.171 0.000 1.100 12 K CB -0.601 31.838 32.500 -0.100 0.000 0.932 12 K HN 0.936 nan 8.250 nan 0.000 0.433 13 A N 3.076 125.908 122.820 0.020 0.000 2.598 13 A HA -0.191 4.129 4.320 0.000 0.000 0.678 13 A C -0.309 177.278 177.584 0.006 0.000 1.018 13 A CA 0.542 52.586 52.037 0.012 0.000 1.181 13 A CB -0.677 18.353 19.000 0.050 0.000 3.481 13 A HN 0.988 nan 8.150 nan 0.000 0.561 14 I N 0.906 121.479 120.570 0.005 0.000 2.607 14 I HA 0.729 4.899 4.170 0.000 0.000 0.290 14 I C 0.032 176.196 176.117 0.077 0.000 1.129 14 I CA 0.124 61.436 61.300 0.019 0.000 1.042 14 I CB 1.768 39.755 38.000 -0.020 0.000 1.242 14 I HN 1.737 nan 8.210 nan 0.000 0.421 15 A N 5.863 128.710 122.820 0.045 0.000 2.527 15 A HA 0.950 5.270 4.320 0.000 0.000 0.293 15 A C -1.165 176.431 177.584 0.019 0.000 1.117 15 A CA -0.387 51.671 52.037 0.035 0.000 0.723 15 A CB 1.470 20.457 19.000 -0.022 0.000 1.313 15 A HN 1.134 nan 8.150 nan 0.000 0.411 16 C N 0.344 119.647 119.300 0.006 0.000 3.285 16 C HA 0.803 5.263 4.460 0.000 0.000 0.325 16 C C -0.856 174.139 174.990 0.009 0.000 1.304 16 C CA -0.497 58.525 59.018 0.008 0.000 1.319 16 C CB 1.100 28.843 27.740 0.006 0.000 1.640 16 C HN 1.070 nan 8.230 nan 0.000 0.477 17 D N 0.877 121.300 120.400 0.039 0.000 2.451 17 D HA 0.373 5.013 4.640 0.000 0.000 0.259 17 D C 0.342 176.707 176.300 0.107 0.000 1.201 17 D CA -0.734 53.308 54.000 0.070 0.000 1.028 17 D CB 0.709 41.558 40.800 0.080 0.000 1.095 17 D HN 0.724 nan 8.370 nan 0.000 0.539 18 L N -1.544 119.780 121.223 0.168 0.000 2.906 18 L HA 0.240 4.580 4.340 0.000 0.000 0.255 18 L C 1.214 178.278 176.870 0.322 0.000 1.166 18 L CA -0.512 54.462 54.840 0.223 0.000 0.977 18 L CB 0.097 42.284 42.059 0.214 0.000 1.313 18 L HN 0.220 nan 8.230 nan 0.000 0.549 19 R N 1.852 122.523 120.500 0.285 0.000 2.641 19 R HA 0.359 4.699 4.340 0.000 0.000 0.269 19 R C -0.973 175.439 176.300 0.186 0.000 1.074 19 R CA -0.064 56.186 56.100 0.250 0.000 1.133 19 R CB 0.859 31.190 30.300 0.051 0.000 1.029 19 R HN -0.048 nan 8.270 nan 0.000 0.488 20 L N 3.733 125.008 121.223 0.088 0.000 2.555 20 L HA 0.508 4.848 4.340 0.000 0.000 0.264 20 L C -1.195 175.611 176.870 -0.107 0.000 0.972 20 L CA 0.001 54.788 54.840 -0.088 0.000 0.876 20 L CB 1.129 43.048 42.059 -0.233 0.000 1.216 20 L HN 0.879 nan 8.230 nan 0.000 0.415 21 G N 1.880 110.591 108.800 -0.149 0.000 3.013 21 G HA2 0.568 4.528 3.960 0.000 0.000 0.278 21 G HA3 0.568 4.528 3.960 0.000 0.000 0.278 21 G C -1.242 173.587 174.900 -0.119 0.000 1.353 21 G CA -0.477 44.527 45.100 -0.160 0.000 1.043 21 G HN 0.446 nan 8.290 nan 0.000 0.523 22 S N 0.719 116.359 115.700 -0.100 0.000 2.399 22 S HA 0.395 4.865 4.470 0.000 0.000 0.215 22 S C 0.371 174.927 174.600 -0.073 0.000 1.456 22 S CA -0.457 57.699 58.200 -0.074 0.000 1.199 22 S CB -0.135 63.034 63.200 -0.051 0.000 1.063 22 S HN 0.659 nan 8.310 nan 0.000 0.476 23 Q N 0.698 120.452 119.800 -0.077 0.000 1.659 23 Q HA -0.246 4.094 4.340 0.000 0.000 0.347 23 Q C 1.523 177.471 176.000 -0.088 0.000 0.831 23 Q CA 1.921 57.682 55.803 -0.071 0.000 0.873 23 Q CB -2.200 26.506 28.738 -0.054 0.000 3.305 23 Q HN 0.817 nan 8.270 nan 0.000 0.659 24 S N 0.655 116.311 115.700 -0.074 0.000 2.522 24 S HA 0.107 4.577 4.470 0.000 0.000 0.227 24 S C 0.920 175.460 174.600 -0.100 0.000 0.986 24 S CA 0.722 58.872 58.200 -0.083 0.000 0.929 24 S CB -0.024 63.143 63.200 -0.056 0.000 0.769 24 S HN 0.323 nan 8.310 nan 0.000 0.529 25 L N 2.967 124.137 121.223 -0.088 0.000 2.278 25 L HA 0.651 4.991 4.340 0.000 0.000 0.287 25 L C 0.489 177.277 176.870 -0.137 0.000 1.072 25 L CA -0.205 54.589 54.840 -0.077 0.000 0.819 25 L CB 0.355 42.394 42.059 -0.033 0.000 1.176 25 L HN 0.187 nan 8.230 nan 0.000 0.435 26 G N 4.020 112.694 108.800 -0.210 0.000 2.378 26 G HA2 0.424 4.384 3.960 0.000 0.000 0.255 26 G HA3 0.424 4.384 3.960 0.000 0.000 0.255 26 G C 0.372 175.288 174.900 0.025 0.000 1.270 26 G CA -0.297 44.525 45.100 -0.463 0.000 0.876 26 G HN 0.606 nan 8.290 nan 0.000 0.521 27 V N 1.475 121.446 119.914 0.095 0.000 3.090 27 V HA 0.265 4.385 4.120 0.000 0.000 0.237 27 V C 1.122 177.407 176.094 0.319 0.000 1.209 27 V CA 1.164 63.580 62.300 0.193 0.000 1.209 27 V CB 0.765 32.622 31.823 0.055 0.000 0.971 27 V HN 0.673 nan 8.190 nan 0.000 0.477 28 S N 0.763 116.698 115.700 0.391 0.000 2.540 28 S HA 0.373 4.843 4.470 0.000 0.000 0.275 28 S C -0.119 174.798 174.600 0.528 0.000 1.123 28 S CA -0.432 57.987 58.200 0.365 0.000 0.907 28 S CB 1.352 64.698 63.200 0.243 0.000 1.081 28 S HN 0.621 nan 8.310 nan 0.000 0.476 29 N N 2.237 121.135 118.700 0.331 0.000 2.234 29 N HA 0.267 5.007 4.740 0.000 0.000 0.227 29 N C -0.070 175.566 175.510 0.209 0.000 1.151 29 N CA -0.526 52.697 53.050 0.288 0.000 0.865 29 N CB 0.298 38.684 38.487 -0.169 0.000 1.066 29 N HN 0.368 nan 8.380 nan 0.000 0.515 30 K N 0.510 121.052 120.400 0.237 0.000 2.706 30 K HA 0.122 4.442 4.320 0.000 0.000 0.203 30 K C -1.167 175.585 176.600 0.253 0.000 1.102 30 K CA -0.446 55.965 56.287 0.206 0.000 1.058 30 K CB 0.348 32.933 32.500 0.143 0.000 0.779 30 K HN 0.061 nan 8.250 nan 0.000 0.483 31 F N 3.639 123.675 119.950 0.143 0.000 2.406 31 F HA 0.154 4.681 4.527 0.000 0.000 0.358 31 F C 0.130 175.988 175.800 0.097 0.000 1.161 31 F CA -0.703 57.374 58.000 0.128 0.000 1.185 31 F CB 0.127 39.207 39.000 0.134 0.000 1.421 31 F HN -0.033 nan 8.300 nan 0.000 0.576 32 E N 5.124 125.170 120.200 -0.257 0.000 2.338 32 E HA 0.067 4.417 4.350 0.000 0.000 0.272 32 E C 0.185 176.447 176.600 -0.563 0.000 1.029 32 E CA -0.176 56.053 56.400 -0.284 0.000 0.872 32 E CB 0.993 30.573 29.700 -0.200 0.000 1.015 32 E HN 0.616 nan 8.360 nan 0.000 0.417 33 K N 1.703 121.865 120.400 -0.396 0.000 2.399 33 K HA 0.243 4.563 4.320 0.000 0.000 0.204 33 K C -0.110 176.166 176.600 -0.539 0.000 1.023 33 K CA -0.075 55.988 56.287 -0.374 0.000 1.127 33 K CB 0.582 33.057 32.500 -0.042 0.000 0.856 33 K HN 0.324 nan 8.250 nan 0.000 0.514 34 I N 1.302 121.445 120.570 -0.711 0.000 2.404 34 I HA 0.397 4.567 4.170 0.000 0.000 0.293 34 I C -0.402 175.179 176.117 -0.893 0.000 0.992 34 I CA -0.682 60.283 61.300 -0.558 0.000 1.149 34 I CB 0.744 38.602 38.000 -0.237 0.000 1.315 34 I HN -0.100 nan 8.210 nan 0.000 0.446 35 F N 4.060 123.914 119.950 -0.161 0.000 2.620 35 F HA 0.601 5.128 4.527 0.000 0.000 0.320 35 F C 0.218 175.636 175.800 -0.636 0.000 1.069 35 F CA -0.740 57.044 58.000 -0.359 0.000 0.953 35 F CB 1.568 40.359 39.000 -0.347 0.000 1.322 35 F HN 0.629 nan 8.300 nan 0.000 0.479 39 G N 2.097 110.874 108.800 -0.039 0.000 2.561 39 G HA2 -0.361 3.599 3.960 0.000 0.000 0.289 39 G HA3 -0.361 3.599 3.960 0.000 0.000 0.289 39 G C 0.606 175.501 174.900 -0.008 0.000 1.169 39 G CA 0.643 45.760 45.100 0.028 0.000 0.980 39 G HN 1.297 nan 8.290 nan 0.000 0.550 40 H N 0.302 119.336 119.070 -0.061 0.000 2.517 40 H HA 0.509 5.065 4.556 0.000 0.000 0.282 40 H C 0.494 175.834 175.328 0.019 0.000 1.023 40 H CA 0.628 56.672 56.048 -0.006 0.000 1.169 40 H CB -0.463 29.332 29.762 0.055 0.000 1.454 40 H HN 0.452 nan 8.280 nan 0.000 0.556 41 V N 2.064 121.710 119.914 -0.448 0.000 2.427 41 V HA 0.227 4.347 4.120 0.000 0.000 0.286 41 V C -0.526 175.353 176.094 -0.358 0.000 1.034 41 V CA -0.536 61.561 62.300 -0.337 0.000 0.893 41 V CB 0.862 32.366 31.823 -0.531 0.000 0.982 41 V HN 0.052 nan 8.190 nan 0.000 0.452 42 F N 4.843 124.704 119.950 -0.148 0.000 2.443 42 F HA 0.699 5.226 4.527 0.000 0.000 0.335 42 F C -0.186 175.604 175.800 -0.017 0.000 1.104 42 F CA -0.826 57.085 58.000 -0.149 0.000 1.013 42 F CB 1.763 40.639 39.000 -0.205 0.000 1.136 42 F HN 0.293 nan 8.300 nan 0.000 0.470 43 L N 2.690 123.998 121.223 0.141 0.000 2.376 43 L HA 0.820 5.160 4.340 0.000 0.000 0.275 43 L C -0.410 176.624 176.870 0.273 0.000 0.987 43 L CA -0.150 54.868 54.840 0.297 0.000 0.828 43 L CB 1.459 43.806 42.059 0.481 0.000 1.249 43 L HN 0.606 nan 8.230 nan 0.000 0.409 44 G N 5.718 114.653 108.800 0.226 0.000 2.388 44 G HA2 0.700 4.660 3.960 0.000 0.000 0.330 44 G HA3 0.700 4.660 3.960 0.000 0.000 0.330 44 G C -1.073 173.968 174.900 0.235 0.000 1.142 44 G CA -0.468 44.728 45.100 0.160 0.000 0.908 44 G HN 0.588 nan 8.290 nan 0.000 0.473 45 I N 1.596 122.320 120.570 0.256 0.000 2.512 45 I HA 0.331 4.501 4.170 0.000 0.000 0.287 45 I C 0.241 176.496 176.117 0.232 0.000 1.069 45 I CA -0.787 60.671 61.300 0.264 0.000 1.056 45 I CB 2.456 40.651 38.000 0.324 0.000 1.229 45 I HN 0.617 nan 8.210 nan 0.000 0.429 46 T N 1.624 116.293 114.554 0.192 0.000 2.937 46 T HA 0.963 5.313 4.350 0.000 0.000 0.283 46 T C 0.298 175.109 174.700 0.184 0.000 1.012 46 T CA -0.028 62.180 62.100 0.179 0.000 0.997 46 T CB 2.164 71.109 68.868 0.128 0.000 1.136 46 T HN 1.209 nan 8.240 nan 0.000 0.551 47 G N 0.207 109.108 108.800 0.169 0.000 2.378 47 G HA2 0.127 4.087 3.960 0.000 0.000 0.198 47 G HA3 0.127 4.087 3.960 0.000 0.000 0.198 47 G C -1.016 173.979 174.900 0.159 0.000 1.223 47 G CA -0.501 44.698 45.100 0.166 0.000 1.088 47 G HN 1.143 nan 8.290 nan 0.000 0.530 48 L N 1.899 123.230 121.223 0.179 0.000 2.500 48 L HA 0.584 4.924 4.340 0.000 0.000 0.272 48 L C 2.118 179.080 176.870 0.154 0.000 1.149 48 L CA 1.504 56.431 54.840 0.145 0.000 0.897 48 L CB 0.586 42.764 42.059 0.199 0.000 1.178 48 L HN 1.673 nan 8.230 nan 0.000 0.473 49 A N 3.466 126.338 122.820 0.088 0.000 1.917 49 A HA -0.257 4.063 4.320 0.000 0.000 0.219 49 A C 2.157 179.839 177.584 0.164 0.000 1.182 49 A CA 2.363 54.459 52.037 0.099 0.000 0.633 49 A CB -0.993 17.857 19.000 -0.250 0.000 0.819 49 A HN 0.871 nan 8.150 nan 0.000 0.448 50 T N -0.997 113.618 114.554 0.103 0.000 2.759 50 T HA -0.161 4.189 4.350 0.000 0.000 0.269 50 T C 1.448 176.215 174.700 0.113 0.000 1.042 50 T CA 1.994 64.158 62.100 0.106 0.000 1.140 50 T CB -0.546 68.373 68.868 0.087 0.000 0.864 50 T HN 0.476 nan 8.240 nan 0.000 0.455 51 D N 0.235 120.719 120.400 0.140 0.000 2.194 51 D HA 0.032 4.672 4.640 0.000 0.000 0.204 51 D C 2.223 178.532 176.300 0.015 0.000 0.964 51 D CA 0.503 54.560 54.000 0.096 0.000 0.846 51 D CB -0.344 40.579 40.800 0.206 0.000 0.962 51 D HN 0.307 nan 8.370 nan 0.000 0.490 52 V N 0.861 120.856 119.914 0.135 0.000 2.343 52 V HA -0.221 3.899 4.120 0.000 0.000 0.247 52 V C 2.388 178.520 176.094 0.063 0.000 1.051 52 V CA 1.884 64.289 62.300 0.176 0.000 1.036 52 V CB -0.681 31.374 31.823 0.386 0.000 0.654 52 V HN 0.235 nan 8.190 nan 0.000 0.451 53 T N -0.771 113.856 114.554 0.121 0.000 2.737 53 T HA -0.177 4.173 4.350 0.000 0.000 0.265 53 T C 1.970 176.608 174.700 -0.104 0.000 1.038 53 T CA 2.002 64.121 62.100 0.032 0.000 1.144 53 T CB -0.380 68.570 68.868 0.137 0.000 0.866 53 T HN 0.510 nan 8.240 nan 0.000 0.434 54 T N 2.563 117.055 114.554 -0.103 0.000 2.708 54 T HA 0.036 4.386 4.350 0.000 0.000 0.266 54 T C 1.992 176.473 174.700 -0.365 0.000 1.037 54 T CA 0.868 62.853 62.100 -0.192 0.000 1.146 54 T CB -0.495 68.280 68.868 -0.155 0.000 0.865 54 T HN 0.214 nan 8.240 nan 0.000 0.435 55 L N 1.297 122.247 121.223 -0.455 0.000 2.079 55 L HA -0.162 4.178 4.340 0.000 0.000 0.210 55 L C 2.654 179.269 176.870 -0.425 0.000 1.081 55 L CA 1.433 55.916 54.840 -0.595 0.000 0.752 55 L CB -0.647 41.161 42.059 -0.419 0.000 0.896 55 L HN 0.329 nan 8.230 nan 0.000 0.433 56 N N 0.496 118.992 118.700 -0.340 0.000 2.084 56 N HA -0.229 4.511 4.740 0.000 0.000 0.190 56 N C 1.692 177.083 175.510 -0.198 0.000 1.030 56 N CA 1.684 54.517 53.050 -0.361 0.000 0.849 56 N CB -0.012 37.840 38.487 -1.059 0.000 1.012 56 N HN 0.297 nan 8.380 nan 0.000 0.423 57 E N -0.329 119.739 120.200 -0.220 0.000 2.153 57 E HA -0.204 4.146 4.350 0.000 0.000 0.194 57 E C 1.962 178.475 176.600 -0.144 0.000 0.988 57 E CA 1.055 57.380 56.400 -0.124 0.000 0.811 57 E CB -0.185 29.455 29.700 -0.099 0.000 0.746 57 E HN 0.516 nan 8.360 nan 0.000 0.466 58 M N 0.027 119.430 119.600 -0.328 0.000 2.099 58 M HA -0.146 4.334 4.480 0.000 0.000 0.262 58 M C 1.641 177.718 176.300 -0.373 0.000 1.067 58 M CA 1.657 56.682 55.300 -0.457 0.000 1.124 58 M CB -0.047 32.107 32.600 -0.744 0.000 1.353 58 M HN 0.078 nan 8.290 nan 0.000 0.410 59 F N -0.253 119.548 119.950 -0.248 0.000 2.293 59 F HA -0.114 4.413 4.527 0.000 0.000 0.300 59 F C 2.686 178.154 175.800 -0.552 0.000 1.086 59 F CA 0.870 58.643 58.000 -0.379 0.000 1.375 59 F CB -0.384 38.367 39.000 -0.417 0.000 1.045 59 F HN 0.216 nan 8.300 nan 0.000 0.516 60 R N -0.245 120.150 120.500 -0.174 0.000 2.066 60 R HA -0.238 4.102 4.340 0.000 0.000 0.232 60 R C 2.321 178.647 176.300 0.043 0.000 1.131 60 R CA 1.646 57.741 56.100 -0.009 0.000 0.955 60 R CB -0.784 29.602 30.300 0.144 0.000 0.851 60 R HN 0.295 nan 8.270 nan 0.000 0.432 61 Y N 1.626 121.876 120.300 -0.082 0.000 2.128 61 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 61 Y C 1.761 177.640 175.900 -0.034 0.000 1.154 61 Y CA 1.961 60.027 58.100 -0.057 0.000 1.149 61 Y CB -0.083 38.330 38.460 -0.079 0.000 0.976 61 Y HN 0.007 nan 8.280 nan 0.000 0.505 62 K N -0.946 119.644 120.400 0.316 0.000 2.103 62 K HA -0.103 4.218 4.320 0.000 0.000 0.204 62 K C 2.038 178.739 176.600 0.167 0.000 1.052 62 K CA 1.796 58.233 56.287 0.251 0.000 0.945 62 K CB -0.351 32.253 32.500 0.173 0.000 0.722 62 K HN 0.518 nan 8.250 nan 0.000 0.443 63 T N -0.540 114.050 114.554 0.061 0.000 2.951 63 T HA -0.032 4.318 4.350 0.000 0.000 0.268 63 T C 1.626 176.383 174.700 0.094 0.000 1.073 63 T CA 0.845 62.959 62.100 0.024 0.000 1.134 63 T CB -0.129 68.650 68.868 -0.148 0.000 0.884 63 T HN 0.012 nan 8.240 nan 0.000 0.479 64 N N 1.581 120.317 118.700 0.059 0.000 2.142 64 N HA 0.110 4.850 4.740 0.000 0.000 0.186 64 N C 1.873 177.407 175.510 0.040 0.000 1.023 64 N CA 0.930 54.001 53.050 0.034 0.000 0.852 64 N CB -0.468 38.004 38.487 -0.026 0.000 0.998 64 N HN 0.391 nan 8.380 nan 0.000 0.424 65 L N -0.494 120.754 121.223 0.042 0.000 2.093 65 L HA -0.162 4.178 4.340 0.000 0.000 0.208 65 L C 2.260 179.186 176.870 0.094 0.000 1.085 65 L CA 0.947 55.810 54.840 0.039 0.000 0.755 65 L CB -0.544 41.547 42.059 0.052 0.000 0.904 65 L HN 0.151 nan 8.230 nan 0.000 0.435 66 Y N 1.232 121.546 120.300 0.023 0.000 2.128 66 Y HA -0.344 4.206 4.550 0.000 0.000 0.284 66 Y C 2.753 178.664 175.900 0.018 0.000 1.154 66 Y CA 1.976 60.092 58.100 0.028 0.000 1.149 66 Y CB -0.110 38.374 38.460 0.041 0.000 0.976 66 Y HN -0.007 nan 8.280 nan 0.000 0.505 67 K N 0.019 120.562 120.400 0.239 0.000 2.097 67 K HA -0.158 4.162 4.320 0.000 0.000 0.206 67 K C 2.004 178.616 176.600 0.020 0.000 1.049 67 K CA 1.558 57.926 56.287 0.136 0.000 0.933 67 K CB -0.307 32.273 32.500 0.134 0.000 0.717 67 K HN 0.425 nan 8.250 nan 0.000 0.442 68 L N 0.446 121.674 121.223 0.008 0.000 2.141 68 L HA -0.177 4.163 4.340 0.000 0.000 0.209 68 L C 2.126 178.968 176.870 -0.046 0.000 1.094 68 L CA 1.313 56.142 54.840 -0.018 0.000 0.763 68 L CB -0.110 41.937 42.059 -0.020 0.000 0.908 68 L HN 0.142 nan 8.230 nan 0.000 0.437 69 K N -0.897 119.455 120.400 -0.081 0.000 2.141 69 K HA -0.001 4.319 4.320 0.000 0.000 0.202 69 K C 1.931 178.437 176.600 -0.157 0.000 1.045 69 K CA 0.370 56.592 56.287 -0.109 0.000 0.971 69 K CB 0.124 32.554 32.500 -0.117 0.000 0.795 69 K HN 0.089 nan 8.250 nan 0.000 0.459 70 E N 1.239 121.275 120.200 -0.272 0.000 2.208 70 E HA -0.125 4.225 4.350 0.000 0.000 0.193 70 E C -0.167 176.353 176.600 -0.133 0.000 0.988 70 E CA 0.600 56.823 56.400 -0.296 0.000 0.828 70 E CB 0.071 29.395 29.700 -0.628 0.000 0.763 70 E HN 0.271 nan 8.360 nan 0.000 0.478 71 E N 0.053 120.204 120.200 -0.082 0.000 2.694 71 E HA -0.235 4.115 4.350 0.000 0.000 0.272 71 E C -0.018 176.586 176.600 0.007 0.000 1.040 71 E CA 0.677 57.062 56.400 -0.026 0.000 0.809 71 E CB -1.354 28.330 29.700 -0.028 0.000 1.389 71 E HN 0.356 nan 8.360 nan 0.000 0.413 72 R N -1.866 118.657 120.500 0.038 0.000 2.690 72 R HA 0.758 5.098 4.340 0.000 0.000 0.269 72 R C -1.075 175.335 176.300 0.185 0.000 1.037 72 R CA -0.460 55.696 56.100 0.093 0.000 0.877 72 R CB 1.025 31.377 30.300 0.088 0.000 1.255 72 R HN 0.046 nan 8.270 nan 0.000 0.467 73 A N 2.412 125.346 122.820 0.191 0.000 2.371 73 A HA 0.379 4.699 4.320 0.000 0.000 0.257 73 A C 0.172 177.900 177.584 0.239 0.000 1.089 73 A CA -0.741 51.425 52.037 0.214 0.000 0.794 73 A CB 0.293 19.423 19.000 0.217 0.000 1.029 73 A HN 0.725 nan 8.150 nan 0.000 0.488 74 I N 1.029 121.641 120.570 0.070 0.000 2.754 74 I HA 0.116 4.286 4.170 0.000 0.000 0.285 74 I C 0.197 176.231 176.117 -0.138 0.000 1.166 74 I CA -0.017 61.171 61.300 -0.186 0.000 1.417 74 I CB 0.509 38.116 38.000 -0.655 0.000 1.382 74 I HN 0.634 nan 8.210 nan 0.000 0.588 75 E N 7.164 127.315 120.200 -0.082 0.000 2.250 75 E HA 0.275 4.625 4.350 0.000 0.000 0.265 75 E C -1.956 174.548 176.600 -0.160 0.000 1.033 75 E CA -1.842 54.519 56.400 -0.065 0.000 0.888 75 E CB 0.593 30.304 29.700 0.020 0.000 1.151 75 E HN 0.400 nan 8.360 nan 0.000 0.412 76 P HA -0.165 nan 4.420 nan 0.000 0.215 76 P C 0.735 177.712 177.300 -0.539 0.000 1.157 76 P CA 1.506 64.443 63.100 -0.272 0.000 0.874 76 P CB 0.366 31.902 31.700 -0.274 0.000 0.790 77 E N -1.088 118.673 120.200 -0.733 0.000 2.058 77 E HA -0.138 4.212 4.350 0.000 0.000 0.194 77 E C 2.029 178.495 176.600 -0.224 0.000 0.997 77 E CA 1.803 57.833 56.400 -0.616 0.000 0.801 77 E CB -1.422 28.047 29.700 -0.384 0.000 0.746 77 E HN 0.228 nan 8.360 nan 0.000 0.450 78 T N 0.574 115.043 114.554 -0.141 0.000 2.737 78 T HA -0.132 4.218 4.350 0.000 0.000 0.265 78 T C 1.534 176.194 174.700 -0.066 0.000 1.038 78 T CA 1.080 63.139 62.100 -0.069 0.000 1.144 78 T CB -0.477 68.362 68.868 -0.050 0.000 0.866 78 T HN 0.121 nan 8.240 nan 0.000 0.434 79 F N 2.239 122.045 119.950 -0.239 0.000 2.126 79 F HA -0.164 4.363 4.527 0.000 0.000 0.299 79 F C 2.436 178.144 175.800 -0.153 0.000 1.096 79 F CA 1.259 59.107 58.000 -0.253 0.000 1.255 79 F CB -0.991 37.856 39.000 -0.255 0.000 0.997 79 F HN 0.074 nan 8.300 nan 0.000 0.479 80 T N 0.304 114.839 114.554 -0.031 0.000 2.759 80 T HA -0.210 4.140 4.350 0.000 0.000 0.269 80 T C 1.878 176.618 174.700 0.067 0.000 1.042 80 T CA 1.544 63.733 62.100 0.149 0.000 1.140 80 T CB -0.199 68.866 68.868 0.330 0.000 0.864 80 T HN 0.279 nan 8.240 nan 0.000 0.455 81 Q N 0.336 120.128 119.800 -0.013 0.000 2.119 81 Q HA 0.050 4.390 4.340 0.000 0.000 0.201 81 Q C 2.394 178.342 176.000 -0.087 0.000 0.972 81 Q CA 0.790 56.586 55.803 -0.012 0.000 0.847 81 Q CB -0.680 28.053 28.738 -0.008 0.000 0.903 81 Q HN 0.402 nan 8.270 nan 0.000 0.433 82 L N 0.161 121.266 121.223 -0.196 0.000 2.056 82 L HA -0.110 4.230 4.340 0.000 0.000 0.207 82 L C 2.157 178.843 176.870 -0.307 0.000 1.078 82 L CA 1.262 55.970 54.840 -0.221 0.000 0.749 82 L CB -0.571 41.331 42.059 -0.262 0.000 0.901 82 L HN -0.076 nan 8.230 nan 0.000 0.433 83 V N -1.149 118.362 119.914 -0.673 0.000 2.295 83 V HA -0.279 3.841 4.120 0.000 0.000 0.246 83 V C 2.736 178.604 176.094 -0.376 0.000 1.049 83 V CA 1.851 63.684 62.300 -0.780 0.000 1.024 83 V CB -0.722 30.244 31.823 -1.428 0.000 0.648 83 V HN 0.618 nan 8.190 nan 0.000 0.447 84 S N 0.594 116.168 115.700 -0.209 0.000 2.353 84 S HA -0.227 4.243 4.470 0.000 0.000 0.222 84 S C 2.270 176.893 174.600 0.038 0.000 1.035 84 S CA 2.350 60.566 58.200 0.028 0.000 1.025 84 S CB -0.403 62.891 63.200 0.158 0.000 0.902 84 S HN 0.827 nan 8.310 nan 0.000 0.440 85 S N 0.239 115.947 115.700 0.015 0.000 2.428 85 S HA 0.034 4.504 4.470 0.000 0.000 0.230 85 S C 1.985 176.622 174.600 0.061 0.000 1.014 85 S CA 1.187 59.416 58.200 0.050 0.000 0.957 85 S CB -0.574 62.641 63.200 0.025 0.000 0.784 85 S HN 0.447 nan 8.310 nan 0.000 0.499 86 S N 2.072 117.794 115.700 0.037 0.000 2.383 86 S HA 0.173 4.643 4.470 0.000 0.000 0.227 86 S C 1.763 176.392 174.600 0.048 0.000 1.026 86 S CA 1.058 59.279 58.200 0.036 0.000 0.981 86 S CB -0.480 62.760 63.200 0.067 0.000 0.818 86 S HN 0.443 nan 8.310 nan 0.000 0.472 87 L N -0.576 120.681 121.223 0.057 0.000 2.072 87 L HA -0.053 4.287 4.340 0.000 0.000 0.205 87 L C 2.270 179.155 176.870 0.025 0.000 1.079 87 L CA 1.284 56.162 54.840 0.064 0.000 0.752 87 L CB -0.489 41.597 42.059 0.046 0.000 0.906 87 L HN 0.300 nan 8.230 nan 0.000 0.436 88 Y N 0.966 121.232 120.300 -0.056 0.000 2.421 88 Y HA -0.255 4.295 4.550 0.000 0.000 0.292 88 Y C 2.520 178.350 175.900 -0.117 0.000 1.136 88 Y CA 1.459 59.503 58.100 -0.094 0.000 1.255 88 Y CB -0.073 38.346 38.460 -0.069 0.000 0.991 88 Y HN 0.239 nan 8.280 nan 0.000 0.552 89 E N -0.192 119.990 120.200 -0.029 0.000 2.333 89 E HA -0.166 4.184 4.350 0.000 0.000 0.198 89 E C 1.002 177.489 176.600 -0.189 0.000 1.007 89 E CA 0.600 56.954 56.400 -0.078 0.000 0.845 89 E CB 0.117 29.803 29.700 -0.024 0.000 0.766 89 E HN 0.183 nan 8.360 nan 0.000 0.507 90 R N 0.224 120.571 120.500 -0.256 0.000 2.633 90 R HA 0.115 4.455 4.340 0.000 0.000 0.348 90 R C 1.209 177.256 176.300 -0.421 0.000 1.100 90 R CA -0.139 55.765 56.100 -0.328 0.000 1.068 90 R CB 0.249 30.297 30.300 -0.420 0.000 1.351 90 R HN 0.031 nan 8.270 nan 0.000 0.575 91 R N 0.596 120.727 120.500 -0.614 0.000 2.159 91 R HA -0.155 4.185 4.340 0.000 0.000 0.252 91 R C 0.659 176.476 176.300 -0.806 0.000 1.144 91 R CA 1.976 57.527 56.100 -0.916 0.000 0.961 91 R CB -0.433 28.977 30.300 -1.483 0.000 0.877 91 R HN 0.200 nan 8.270 nan 0.000 0.444 92 F N -1.706 118.100 119.950 -0.239 0.000 2.668 92 F HA 0.398 4.925 4.527 0.000 0.000 0.297 92 F C 0.734 176.439 175.800 -0.158 0.000 1.124 92 F CA 0.101 58.003 58.000 -0.164 0.000 1.353 92 F CB 1.349 40.273 39.000 -0.126 0.000 0.992 92 F HN 0.210 nan 8.300 nan 0.000 0.524 93 G N 1.753 110.478 108.800 -0.126 0.000 4.836 93 G HA2 0.142 4.102 3.960 0.000 0.000 0.222 93 G HA3 0.142 4.102 3.960 0.000 0.000 0.222 93 G C -2.910 171.756 174.900 -0.390 0.000 1.332 93 G CA -0.617 44.374 45.100 -0.181 0.000 0.606 93 G HN -0.155 nan 8.290 nan 0.000 0.357 94 P HA 0.192 nan 4.420 nan 0.000 0.272 94 P C -0.740 176.059 177.300 -0.835 0.000 1.230 94 P CA -0.154 62.589 63.100 -0.594 0.000 0.788 94 P CB 1.223 32.653 31.700 -0.449 0.000 0.949 95 Y N -0.004 120.017 120.300 -0.464 0.000 2.319 95 Y HA 0.188 4.738 4.550 0.000 0.000 0.328 95 Y C 0.819 176.465 175.900 -0.423 0.000 1.133 95 Y CA -0.347 57.530 58.100 -0.372 0.000 1.265 95 Y CB 0.197 38.546 38.460 -0.185 0.000 1.218 95 Y HN 0.171 nan 8.280 nan 0.000 0.508 96 F N 3.957 124.004 119.950 0.162 0.000 2.626 96 F HA 0.331 4.858 4.527 0.000 0.000 0.353 96 F C 0.181 176.052 175.800 0.119 0.000 1.230 96 F CA -0.604 57.461 58.000 0.109 0.000 1.298 96 F CB -0.466 38.579 39.000 0.075 0.000 1.670 96 F HN 0.170 nan 8.300 nan 0.000 0.633 97 V N -1.346 118.695 119.914 0.211 0.000 3.160 97 V HA 1.025 5.145 4.120 0.000 0.000 0.310 97 V C -0.134 176.060 176.094 0.167 0.000 1.181 97 V CA -1.113 61.298 62.300 0.184 0.000 1.047 97 V CB 1.811 33.722 31.823 0.147 0.000 1.068 97 V HN 0.338 nan 8.190 nan 0.000 0.441 98 G N 1.319 110.220 108.800 0.168 0.000 3.764 98 G HA2 0.680 4.640 3.960 0.000 0.000 0.333 98 G HA3 0.680 4.640 3.960 0.000 0.000 0.333 98 G C -3.034 171.984 174.900 0.198 0.000 1.551 98 G CA -1.418 43.786 45.100 0.173 0.000 0.995 98 G HN 0.620 nan 8.290 nan 0.000 0.485 99 P HA 0.430 nan 4.420 nan 0.000 0.272 99 P C -0.382 177.170 177.300 0.419 0.000 1.230 99 P CA -0.386 62.871 63.100 0.262 0.000 0.788 99 P CB 1.867 33.588 31.700 0.036 0.000 0.949 100 V N 2.302 122.427 119.914 0.352 0.000 2.711 100 V HA 0.248 4.368 4.120 0.000 0.000 0.304 100 V C -0.316 175.973 176.094 0.325 0.000 1.097 100 V CA -0.605 61.872 62.300 0.295 0.000 0.906 100 V CB 2.309 34.226 31.823 0.157 0.000 1.015 100 V HN 0.190 nan 8.190 nan 0.000 0.427 101 V N 3.533 123.665 119.914 0.362 0.000 2.483 101 V HA 0.946 5.066 4.120 0.000 0.000 0.295 101 V C 0.245 176.511 176.094 0.287 0.000 1.035 101 V CA -0.172 62.366 62.300 0.396 0.000 0.896 101 V CB 1.819 33.982 31.823 0.566 0.000 0.986 101 V HN 1.086 nan 8.190 nan 0.000 0.447 102 A N 3.061 126.052 122.820 0.285 0.000 2.486 102 A HA 1.021 5.341 4.320 0.000 0.000 0.300 102 A C -0.217 177.525 177.584 0.263 0.000 1.048 102 A CA 0.068 52.237 52.037 0.221 0.000 0.696 102 A CB 2.052 21.113 19.000 0.101 0.000 1.278 102 A HN 1.594 nan 8.150 nan 0.000 0.405 103 G N 0.052 109.005 108.800 0.254 0.000 2.328 103 G HA2 0.500 4.461 3.960 0.000 0.000 0.295 103 G HA3 0.500 4.461 3.960 0.000 0.000 0.295 103 G C -1.711 173.336 174.900 0.245 0.000 1.413 103 G CA -0.648 44.601 45.100 0.249 0.000 0.817 103 G HN 0.825 nan 8.290 nan 0.000 0.546 104 I N 1.673 122.395 120.570 0.252 0.000 2.433 104 I HA 0.260 4.430 4.170 0.000 0.000 0.292 104 I C 1.027 177.277 176.117 0.223 0.000 1.001 104 I CA -0.869 60.554 61.300 0.204 0.000 1.119 104 I CB 1.779 39.864 38.000 0.141 0.000 1.289 104 I HN 0.705 nan 8.210 nan 0.000 0.438 105 N N 4.980 123.773 118.700 0.156 0.000 2.048 105 N HA -0.097 4.643 4.740 0.000 0.000 0.193 105 N C 1.507 177.060 175.510 0.072 0.000 1.061 105 N CA 2.165 55.291 53.050 0.127 0.000 0.849 105 N CB 0.130 38.658 38.487 0.069 0.000 1.044 105 N HN 0.847 nan 8.380 nan 0.000 0.429 106 G N 0.564 109.386 108.800 0.037 0.000 2.985 106 G HA2 -0.032 3.928 3.960 0.000 0.000 0.209 106 G HA3 -0.032 3.928 3.960 0.000 0.000 0.209 106 G C 0.602 175.539 174.900 0.061 0.000 1.165 106 G CA -0.297 44.827 45.100 0.041 0.000 0.776 106 G HN 0.381 nan 8.290 nan 0.000 0.541 107 K N 1.376 121.821 120.400 0.074 0.000 2.368 107 K HA 0.237 4.557 4.320 0.000 0.000 0.282 107 K C -2.594 174.087 176.600 0.135 0.000 1.035 107 K CA -1.390 54.955 56.287 0.095 0.000 0.973 107 K CB 0.801 33.360 32.500 0.099 0.000 0.957 107 K HN -0.074 nan 8.250 nan 0.000 0.474 108 P HA 0.126 nan 4.420 nan 0.000 0.275 108 P C -1.426 176.004 177.300 0.216 0.000 1.227 108 P CA -0.073 63.116 63.100 0.149 0.000 0.781 108 P CB 0.359 32.119 31.700 0.100 0.000 0.906 109 F N 4.694 124.675 119.950 0.051 0.000 2.574 109 F HA 0.646 5.173 4.527 0.000 0.000 0.313 109 F C -1.217 174.606 175.800 0.038 0.000 1.130 109 F CA -0.855 57.169 58.000 0.041 0.000 0.936 109 F CB 1.162 40.193 39.000 0.053 0.000 1.219 109 F HN 0.200 nan 8.300 nan 0.000 0.445 110 I N 2.832 123.014 120.570 -0.645 0.000 2.802 110 I HA 1.000 5.170 4.170 0.000 0.000 0.298 110 I C -1.769 173.936 176.117 -0.686 0.000 1.176 110 I CA -0.843 60.217 61.300 -0.400 0.000 1.025 110 I CB 1.979 39.860 38.000 -0.199 0.000 1.243 110 I HN 0.828 nan 8.210 nan 0.000 0.424 111 A N 3.031 125.637 122.820 -0.356 0.000 2.604 111 A HA 0.912 5.232 4.320 0.000 0.000 0.295 111 A C -0.733 176.627 177.584 -0.373 0.000 1.067 111 A CA -0.212 51.570 52.037 -0.424 0.000 0.683 111 A CB 1.517 20.271 19.000 -0.411 0.000 1.281 111 A HN 1.247 nan 8.150 nan 0.000 0.407 112 G N -0.516 107.989 108.800 -0.491 0.000 2.537 112 G HA2 0.789 4.749 3.960 0.000 0.000 0.308 112 G HA3 0.789 4.749 3.960 0.000 0.000 0.308 112 G C -1.240 173.309 174.900 -0.584 0.000 1.237 112 G CA -0.645 44.261 45.100 -0.323 0.000 0.968 112 G HN 0.584 nan 8.290 nan 0.000 0.481 113 F N -0.229 119.737 119.950 0.027 0.000 2.613 113 F HA 0.394 4.921 4.527 0.000 0.000 0.310 113 F C -0.262 175.568 175.800 0.049 0.000 1.085 113 F CA -1.029 56.991 58.000 0.032 0.000 0.945 113 F CB 2.420 41.437 39.000 0.028 0.000 1.298 113 F HN 0.568 nan 8.300 nan 0.000 0.455 114 D N 0.987 121.533 120.400 0.243 0.000 2.432 114 D HA 0.194 4.834 4.640 0.000 0.000 0.258 114 D C 1.131 177.528 176.300 0.163 0.000 1.146 114 D CA -0.730 53.372 54.000 0.171 0.000 1.015 114 D CB 0.583 41.457 40.800 0.124 0.000 1.107 114 D HN 0.686 nan 8.370 nan 0.000 0.529 115 L N -1.498 119.797 121.223 0.120 0.000 2.447 115 L HA 0.005 4.345 4.340 0.000 0.000 0.225 115 L C 1.269 178.157 176.870 0.029 0.000 1.148 115 L CA 1.192 56.077 54.840 0.074 0.000 0.808 115 L CB -0.812 41.276 42.059 0.049 0.000 0.928 115 L HN 0.523 nan 8.230 nan 0.000 0.448 116 I N -3.605 116.997 120.570 0.054 0.000 3.877 116 I HA 0.600 4.770 4.170 0.000 0.000 0.332 116 I C 1.143 177.362 176.117 0.169 0.000 1.525 116 I CA 0.117 61.442 61.300 0.042 0.000 1.146 116 I CB 0.284 38.267 38.000 -0.027 0.000 1.137 116 I HN 0.211 nan 8.210 nan 0.000 0.424 117 G N 1.064 109.967 108.800 0.171 0.000 2.217 117 G HA2 -0.316 3.644 3.960 0.000 0.000 0.246 117 G HA3 -0.316 3.644 3.960 0.000 0.000 0.246 117 G C 0.490 175.541 174.900 0.252 0.000 0.990 117 G CA -0.031 45.200 45.100 0.219 0.000 0.627 117 G HN 0.585 nan 8.290 nan 0.000 0.522 118 C N 2.205 121.613 119.300 0.180 0.000 2.523 118 C HA 0.453 4.913 4.460 0.000 0.000 0.406 118 C C 1.282 176.326 174.990 0.090 0.000 1.449 118 C CA -0.382 58.699 59.018 0.105 0.000 1.588 118 C CB -1.480 26.303 27.740 0.072 0.000 2.514 118 C HN 0.361 nan 8.230 nan 0.000 0.606 119 I N 5.942 126.518 120.570 0.009 0.000 2.396 119 I HA 0.269 4.439 4.170 0.000 0.000 0.292 119 I C -0.045 175.959 176.117 -0.189 0.000 0.999 119 I CA 0.282 61.481 61.300 -0.168 0.000 1.310 119 I CB 0.993 38.921 38.000 -0.120 0.000 1.404 119 I HN 0.626 nan 8.210 nan 0.000 0.496 120 D N 6.418 126.641 120.400 -0.296 0.000 2.454 120 D HA 0.120 4.760 4.640 0.000 0.000 0.247 120 D C -0.556 175.571 176.300 -0.288 0.000 1.129 120 D CA -0.364 53.504 54.000 -0.220 0.000 0.877 120 D CB 1.015 41.717 40.800 -0.163 0.000 1.082 120 D HN 0.495 nan 8.370 nan 0.000 0.537 121 E N 3.172 123.227 120.200 -0.242 0.000 2.079 121 E HA 0.511 4.861 4.350 0.000 0.000 0.252 121 E C -0.381 176.051 176.600 -0.280 0.000 0.992 121 E CA -0.587 55.633 56.400 -0.299 0.000 0.829 121 E CB 0.549 30.128 29.700 -0.201 0.000 1.158 121 E HN 0.540 nan 8.360 nan 0.000 0.435 122 A N 3.403 126.034 122.820 -0.315 0.000 2.599 122 A HA 0.139 4.459 4.320 0.000 0.000 0.257 122 A C 1.014 178.419 177.584 -0.298 0.000 1.641 122 A CA 0.487 52.341 52.037 -0.304 0.000 0.842 122 A CB -0.048 18.737 19.000 -0.358 0.000 1.599 122 A HN 0.802 nan 8.150 nan 0.000 0.585 123 D N -0.875 119.329 120.400 -0.327 0.000 3.818 123 D HA -0.306 4.334 4.640 0.000 0.000 0.506 123 D C 0.352 176.332 176.300 -0.534 0.000 1.227 123 D CA 2.838 56.531 54.000 -0.512 0.000 1.422 123 D CB -1.166 39.165 40.800 -0.783 0.000 0.651 123 D HN 0.942 nan 8.370 nan 0.000 0.626 124 F N -2.356 117.323 119.950 -0.452 0.000 2.685 124 F HA 0.751 5.278 4.527 0.000 0.000 0.315 124 F C -1.075 174.608 175.800 -0.196 0.000 1.126 124 F CA -1.678 56.132 58.000 -0.317 0.000 0.950 124 F CB 1.408 40.193 39.000 -0.358 0.000 1.360 124 F HN -0.025 nan 8.300 nan 0.000 0.469 125 I N 2.854 123.471 120.570 0.079 0.000 2.656 125 I HA 0.571 4.741 4.170 0.000 0.000 0.292 125 I C -1.018 175.084 176.117 -0.025 0.000 1.144 125 I CA -0.934 60.362 61.300 -0.008 0.000 1.038 125 I CB 2.167 40.121 38.000 -0.077 0.000 1.244 125 I HN 0.782 nan 8.210 nan 0.000 0.420 126 V N 2.225 122.044 119.914 -0.159 0.000 2.864 126 V HA 0.932 5.052 4.120 0.000 0.000 0.314 126 V C -0.484 175.496 176.094 -0.191 0.000 1.073 126 V CA -0.496 61.648 62.300 -0.261 0.000 0.956 126 V CB 1.971 33.443 31.823 -0.585 0.000 1.023 126 V HN 0.837 nan 8.190 nan 0.000 0.435 127 S N 1.228 116.860 115.700 -0.114 0.000 2.537 127 S HA 0.901 5.371 4.470 0.000 0.000 0.271 127 S C -0.326 174.270 174.600 -0.006 0.000 1.148 127 S CA 0.737 58.920 58.200 -0.029 0.000 0.868 127 S CB 1.160 64.384 63.200 0.039 0.000 1.115 127 S HN 2.980 nan 8.310 nan 0.000 0.461 128 G N 1.553 110.368 108.800 0.025 0.000 2.384 128 G HA2 -0.000 3.960 3.960 0.000 0.000 0.668 128 G HA3 -0.000 3.960 3.960 0.000 0.000 0.668 128 G C 0.477 175.393 174.900 0.026 0.000 1.280 128 G CA 0.554 45.675 45.100 0.036 0.000 0.992 128 G HN 1.680 nan 8.290 nan 0.000 0.512 129 T N -2.016 112.553 114.554 0.026 0.000 3.051 129 T HA 0.360 4.710 4.350 0.000 0.000 0.269 129 T C 1.539 176.244 174.700 0.009 0.000 1.127 129 T CA 1.955 64.065 62.100 0.017 0.000 1.107 129 T CB 0.145 69.017 68.868 0.007 0.000 0.898 129 T HN 2.093 nan 8.240 nan 0.000 0.517 130 A N 1.215 124.035 122.820 0.000 0.000 2.643 130 A HA 0.581 4.901 4.320 0.000 0.000 0.295 130 A C 1.899 179.469 177.584 -0.023 0.000 1.065 130 A CA 0.170 52.204 52.037 -0.006 0.000 0.986 130 A CB -0.102 18.891 19.000 -0.013 0.000 1.212 130 A HN 0.461 nan 8.150 nan 0.000 0.516 131 S N -0.146 115.539 115.700 -0.025 0.000 2.399 131 S HA -0.181 4.289 4.470 0.000 0.000 0.231 131 S C 1.203 175.791 174.600 -0.021 0.000 1.022 131 S CA 1.631 59.777 58.200 -0.090 0.000 0.983 131 S CB -0.268 62.889 63.200 -0.072 0.000 0.803 131 S HN 0.437 nan 8.310 nan 0.000 0.480 132 D N 1.901 122.358 120.400 0.095 0.000 2.084 132 D HA -0.057 4.583 4.640 0.000 0.000 0.194 132 D C 2.298 178.674 176.300 0.126 0.000 0.990 132 D CA 1.455 55.564 54.000 0.182 0.000 0.826 132 D CB -0.564 40.308 40.800 0.120 0.000 0.971 132 D HN 0.457 nan 8.370 nan 0.000 0.453 133 Q N 0.134 119.965 119.800 0.051 0.000 2.096 133 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 133 Q C 2.392 178.389 176.000 -0.005 0.000 0.982 133 Q CA 0.798 56.614 55.803 0.021 0.000 0.850 133 Q CB -0.306 28.432 28.738 0.000 0.000 0.901 133 Q HN 0.307 nan 8.270 nan 0.000 0.422 134 L N -1.035 120.156 121.223 -0.053 0.000 2.046 134 L HA -0.175 4.165 4.340 0.000 0.000 0.208 134 L C 1.957 178.751 176.870 -0.127 0.000 1.077 134 L CA 0.863 55.624 54.840 -0.133 0.000 0.747 134 L CB -0.327 41.606 42.059 -0.211 0.000 0.896 134 L HN 0.216 nan 8.230 nan 0.000 0.432 135 F N 0.292 120.222 119.950 -0.034 0.000 2.134 135 F HA -0.127 4.400 4.527 0.000 0.000 0.299 135 F C 2.463 178.227 175.800 -0.061 0.000 1.097 135 F CA 1.327 59.320 58.000 -0.011 0.000 1.264 135 F CB -1.282 37.750 39.000 0.052 0.000 1.001 135 F HN 0.012 nan 8.300 nan 0.000 0.479 136 G N -0.507 108.387 108.800 0.158 0.000 2.421 136 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 136 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 136 G C 1.695 176.591 174.900 -0.006 0.000 1.171 136 G CA 0.859 45.998 45.100 0.065 0.000 0.775 136 G HN 0.083 nan 8.290 nan 0.000 0.543 137 M N 0.403 119.974 119.600 -0.048 0.000 2.086 137 M HA -0.033 4.447 4.480 0.000 0.000 0.261 137 M C 2.771 178.972 176.300 -0.165 0.000 1.067 137 M CA 0.709 55.955 55.300 -0.092 0.000 1.116 137 M CB -1.532 31.007 32.600 -0.102 0.000 1.348 137 M HN 0.294 nan 8.290 nan 0.000 0.407 138 C N -0.131 118.978 119.300 -0.319 0.000 2.453 138 C HA -0.123 4.337 4.460 0.000 0.000 0.277 138 C C 2.643 177.321 174.990 -0.521 0.000 1.262 138 C CA 0.887 59.497 59.018 -0.680 0.000 1.718 138 C CB -0.993 25.806 27.740 -1.568 0.000 2.031 138 C HN 0.533 nan 8.230 nan 0.000 0.480 139 E N 1.041 121.093 120.200 -0.247 0.000 2.267 139 E HA -0.132 4.218 4.350 0.000 0.000 0.197 139 E C 2.155 178.796 176.600 0.067 0.000 0.998 139 E CA 1.361 57.804 56.400 0.072 0.000 0.830 139 E CB -0.043 29.746 29.700 0.149 0.000 0.751 139 E HN 0.581 nan 8.360 nan 0.000 0.491 140 S N -1.053 114.651 115.700 0.006 0.000 2.438 140 S HA 0.148 4.618 4.470 0.000 0.000 0.220 140 S C 1.749 176.359 174.600 0.017 0.000 1.045 140 S CA 0.199 58.411 58.200 0.019 0.000 0.940 140 S CB -0.079 63.122 63.200 0.002 0.000 0.863 140 S HN 0.204 nan 8.310 nan 0.000 0.539 141 L N 0.265 121.479 121.223 -0.014 0.000 2.191 141 L HA 0.005 4.345 4.340 0.000 0.000 0.212 141 L C 0.945 177.825 176.870 0.017 0.000 1.103 141 L CA 0.745 55.576 54.840 -0.015 0.000 0.769 141 L CB -0.396 41.636 42.059 -0.045 0.000 0.908 141 L HN 0.327 nan 8.230 nan 0.000 0.438 142 Y N 2.301 122.556 120.300 -0.075 0.000 2.397 142 Y HA 0.173 4.723 4.550 0.000 0.000 0.335 142 Y C 0.378 176.305 175.900 0.045 0.000 1.213 142 Y CA -0.637 57.458 58.100 -0.008 0.000 1.391 142 Y CB 0.531 39.011 38.460 0.034 0.000 1.293 142 Y HN 0.152 nan 8.280 nan 0.000 0.557 143 E N 5.301 125.028 120.200 -0.788 0.000 2.375 143 E HA 0.441 4.791 4.350 0.000 0.000 0.280 143 E C -3.161 172.968 176.600 -0.785 0.000 0.972 143 E CA -2.511 53.586 56.400 -0.505 0.000 0.782 143 E CB 1.846 31.414 29.700 -0.220 0.000 1.229 143 E HN 0.266 nan 8.360 nan 0.000 0.439 144 P HA 0.072 nan 4.420 nan 0.000 0.269 144 P C -0.871 176.354 177.300 -0.125 0.000 1.217 144 P CA -0.008 63.005 63.100 -0.145 0.000 0.783 144 P CB 0.124 31.831 31.700 0.012 0.000 0.898 145 N N -1.465 117.209 118.700 -0.044 0.000 2.716 145 N HA -0.204 4.536 4.740 0.000 0.000 0.250 145 N C -0.751 174.732 175.510 -0.044 0.000 1.033 145 N CA 0.227 53.263 53.050 -0.024 0.000 0.727 145 N CB -1.810 36.670 38.487 -0.011 0.000 0.950 145 N HN 0.309 nan 8.380 nan 0.000 0.541 146 L N 0.066 121.247 121.223 -0.070 0.000 2.417 146 L HA 0.182 4.522 4.340 0.000 0.000 0.268 146 L C 1.177 178.039 176.870 -0.014 0.000 1.158 146 L CA -0.306 54.499 54.840 -0.058 0.000 0.819 146 L CB 0.462 42.469 42.059 -0.087 0.000 1.112 146 L HN 0.164 nan 8.230 nan 0.000 0.458 147 E N 2.905 123.102 120.200 -0.006 0.000 2.392 147 E HA 0.089 4.439 4.350 0.000 0.000 0.259 147 E C -1.612 175.002 176.600 0.022 0.000 1.108 147 E CA -1.750 54.654 56.400 0.007 0.000 0.916 147 E CB 0.535 30.238 29.700 0.004 0.000 0.989 147 E HN 0.325 nan 8.360 nan 0.000 0.432 148 P HA -0.212 nan 4.420 nan 0.000 0.217 148 P C 0.634 177.973 177.300 0.065 0.000 1.158 148 P CA 1.651 64.774 63.100 0.038 0.000 0.887 148 P CB 0.308 32.016 31.700 0.013 0.000 0.792 149 E N -1.113 119.111 120.200 0.042 0.000 2.204 149 E HA -0.141 4.209 4.350 0.000 0.000 0.194 149 E C 1.606 178.277 176.600 0.119 0.000 0.989 149 E CA 1.090 57.526 56.400 0.060 0.000 0.824 149 E CB -0.719 28.990 29.700 0.015 0.000 0.756 149 E HN 0.338 nan 8.360 nan 0.000 0.477 150 D N -0.210 120.233 120.400 0.072 0.000 2.162 150 D HA -0.054 4.586 4.640 0.000 0.000 0.205 150 D C 1.831 178.161 176.300 0.050 0.000 0.964 150 D CA 0.339 54.370 54.000 0.051 0.000 0.847 150 D CB -0.233 40.572 40.800 0.009 0.000 0.988 150 D HN 0.077 nan 8.370 nan 0.000 0.480 151 L N 0.457 121.712 121.223 0.054 0.000 2.127 151 L HA -0.113 4.227 4.340 0.000 0.000 0.211 151 L C 2.010 178.919 176.870 0.064 0.000 1.089 151 L CA 1.192 56.061 54.840 0.049 0.000 0.757 151 L CB -0.607 41.491 42.059 0.065 0.000 0.899 151 L HN -0.063 nan 8.230 nan 0.000 0.434 152 F N 0.408 120.347 119.950 -0.017 0.000 2.102 152 F HA -0.204 4.323 4.527 0.000 0.000 0.298 152 F C 2.335 178.122 175.800 -0.023 0.000 1.105 152 F CA 1.914 59.900 58.000 -0.024 0.000 1.239 152 F CB -0.265 38.717 39.000 -0.031 0.000 0.991 152 F HN 0.147 nan 8.300 nan 0.000 0.474 153 E N -0.083 120.057 120.200 -0.101 0.000 2.077 153 E HA -0.156 4.194 4.350 0.000 0.000 0.193 153 E C 2.261 178.741 176.600 -0.200 0.000 0.989 153 E CA 1.827 58.115 56.400 -0.186 0.000 0.800 153 E CB -0.962 28.734 29.700 -0.006 0.000 0.746 153 E HN 0.424 nan 8.360 nan 0.000 0.452 154 T N 1.827 116.308 114.554 -0.121 0.000 2.701 154 T HA -0.124 4.226 4.350 0.000 0.000 0.263 154 T C 2.082 176.712 174.700 -0.116 0.000 1.040 154 T CA 1.046 63.090 62.100 -0.094 0.000 1.147 154 T CB -0.355 68.485 68.868 -0.047 0.000 0.865 154 T HN 0.069 nan 8.240 nan 0.000 0.426 155 I N 1.171 121.671 120.570 -0.117 0.000 2.163 155 I HA -0.203 3.967 4.170 0.000 0.000 0.243 155 I C 2.416 178.420 176.117 -0.188 0.000 1.085 155 I CA 1.382 62.613 61.300 -0.116 0.000 1.347 155 I CB -0.286 37.667 38.000 -0.078 0.000 1.044 155 I HN 0.088 nan 8.210 nan 0.000 0.408 156 S N 0.120 115.624 115.700 -0.327 0.000 2.368 156 S HA -0.200 4.270 4.470 0.000 0.000 0.225 156 S C 1.880 176.354 174.600 -0.211 0.000 1.030 156 S CA 1.187 59.181 58.200 -0.344 0.000 0.999 156 S CB -0.326 62.507 63.200 -0.611 0.000 0.844 156 S HN 0.516 nan 8.310 nan 0.000 0.459 157 Q N 0.756 120.445 119.800 -0.186 0.000 2.172 157 Q HA 0.117 4.457 4.340 0.000 0.000 0.200 157 Q C 2.407 178.346 176.000 -0.100 0.000 0.964 157 Q CA 1.163 56.894 55.803 -0.120 0.000 0.855 157 Q CB -0.600 28.078 28.738 -0.100 0.000 0.918 157 Q HN 0.569 nan 8.270 nan 0.000 0.444 158 A N 0.882 123.634 122.820 -0.113 0.000 1.855 158 A HA -0.143 4.177 4.320 0.000 0.000 0.215 158 A C 2.150 179.675 177.584 -0.098 0.000 1.191 158 A CA 1.211 53.182 52.037 -0.110 0.000 0.613 158 A CB -0.736 18.183 19.000 -0.135 0.000 0.829 158 A HN 0.322 nan 8.150 nan 0.000 0.442 159 L N -0.673 120.490 121.223 -0.100 0.000 1.970 159 L HA -0.167 4.173 4.340 0.000 0.000 0.212 159 L C 2.239 179.075 176.870 -0.057 0.000 1.071 159 L CA 1.877 56.670 54.840 -0.078 0.000 0.751 159 L CB -0.644 41.367 42.059 -0.080 0.000 0.889 159 L HN 0.266 nan 8.230 nan 0.000 0.432 160 L N 0.374 121.560 121.223 -0.061 0.000 1.990 160 L HA -0.275 4.065 4.340 0.000 0.000 0.213 160 L C 2.415 179.269 176.870 -0.027 0.000 1.072 160 L CA 1.868 56.685 54.840 -0.038 0.000 0.755 160 L CB -1.536 40.496 42.059 -0.046 0.000 0.889 160 L HN 0.477 nan 8.230 nan 0.000 0.432 161 N N -0.940 117.738 118.700 -0.037 0.000 2.396 161 N HA -0.055 4.685 4.740 0.000 0.000 0.180 161 N C 1.718 177.213 175.510 -0.024 0.000 1.028 161 N CA 1.127 54.161 53.050 -0.027 0.000 0.893 161 N CB 0.047 38.515 38.487 -0.032 0.000 0.967 161 N HN 0.375 nan 8.380 nan 0.000 0.440 162 A N 1.204 124.004 122.820 -0.034 0.000 1.898 162 A HA 0.158 4.478 4.320 0.000 0.000 0.214 162 A C 2.381 179.953 177.584 -0.019 0.000 1.183 162 A CA 1.374 53.393 52.037 -0.030 0.000 0.622 162 A CB -0.560 18.412 19.000 -0.047 0.000 0.824 162 A HN 0.262 nan 8.150 nan 0.000 0.444 163 A N 0.053 122.863 122.820 -0.016 0.000 1.972 163 A HA -0.155 4.165 4.320 0.000 0.000 0.219 163 A C 1.513 179.098 177.584 0.001 0.000 1.169 163 A CA 1.804 53.839 52.037 -0.004 0.000 0.635 163 A CB -0.490 18.514 19.000 0.008 0.000 0.810 163 A HN 0.408 nan 8.150 nan 0.000 0.446 164 D N -1.020 119.381 120.400 0.002 0.000 2.363 164 D HA 0.004 4.644 4.640 0.000 0.000 0.226 164 D C 1.424 177.725 176.300 0.002 0.000 1.020 164 D CA 0.405 54.410 54.000 0.007 0.000 0.892 164 D CB 0.017 40.822 40.800 0.009 0.000 0.900 164 D HN 0.167 nan 8.370 nan 0.000 0.531 165 R N 0.466 120.964 120.500 -0.003 0.000 2.472 165 R HA 0.119 4.459 4.340 0.000 0.000 0.279 165 R C -0.392 175.905 176.300 -0.006 0.000 0.953 165 R CA -0.103 55.995 56.100 -0.003 0.000 1.088 165 R CB 0.554 30.853 30.300 -0.002 0.000 1.197 165 R HN 0.025 nan 8.270 nan 0.000 0.536 166 D N -0.567 119.827 120.400 -0.010 0.000 2.492 166 D HA 0.325 4.965 4.640 0.000 0.000 0.248 166 D C 0.634 176.916 176.300 -0.031 0.000 1.101 166 D CA -0.324 53.666 54.000 -0.017 0.000 0.840 166 D CB 1.865 42.656 40.800 -0.015 0.000 1.209 166 D HN -0.013 nan 8.370 nan 0.000 0.524 167 A N 3.894 126.691 122.820 -0.038 0.000 1.972 167 A HA -0.042 4.278 4.320 0.000 0.000 0.219 167 A C 1.834 179.360 177.584 -0.097 0.000 1.169 167 A CA 0.900 52.901 52.037 -0.060 0.000 0.635 167 A CB -0.318 18.651 19.000 -0.053 0.000 0.810 167 A HN 0.686 nan 8.150 nan 0.000 0.446 168 L N -0.496 120.678 121.223 -0.082 0.000 2.592 168 L HA 0.159 4.499 4.340 0.000 0.000 0.227 168 L C 0.218 177.035 176.870 -0.089 0.000 1.127 168 L CA -0.154 54.624 54.840 -0.103 0.000 0.884 168 L CB -0.034 41.982 42.059 -0.072 0.000 1.065 168 L HN 0.143 nan 8.230 nan 0.000 0.457 169 S N -0.875 114.786 115.700 -0.064 0.000 2.607 169 S HA 0.872 5.342 4.470 0.000 0.000 0.303 169 S C 0.320 174.912 174.600 -0.012 0.000 1.086 169 S CA 0.099 58.284 58.200 -0.025 0.000 0.995 169 S CB 2.411 65.610 63.200 -0.003 0.000 1.084 169 S HN 0.433 nan 8.310 nan 0.000 0.507 170 G N 0.583 109.412 108.800 0.050 0.000 2.301 170 G HA2 0.050 4.010 3.960 0.000 0.000 0.194 170 G HA3 0.050 4.010 3.960 0.000 0.000 0.194 170 G C -1.317 173.746 174.900 0.271 0.000 1.266 170 G CA -0.092 45.079 45.100 0.118 0.000 1.210 170 G HN 0.834 nan 8.290 nan 0.000 0.524 171 W N 0.364 121.686 121.300 0.037 0.000 4.849 171 W HA 0.251 4.911 4.660 0.000 0.000 0.358 171 W C 1.257 177.812 176.519 0.060 0.000 1.331 171 W CA 2.435 59.808 57.345 0.047 0.000 0.844 171 W CB -1.448 28.043 29.460 0.052 0.000 2.434 171 W HN 2.657 nan 8.180 nan 0.000 1.458 172 G N -1.123 107.809 108.800 0.220 0.000 2.406 172 G HA2 0.582 4.542 3.960 0.000 0.000 0.680 172 G HA3 0.582 4.542 3.960 0.000 0.000 0.680 172 G C -0.930 174.044 174.900 0.124 0.000 1.338 172 G CA -0.250 44.943 45.100 0.155 0.000 0.941 172 G HN 1.540 nan 8.290 nan 0.000 0.633 173 A N -1.152 121.719 122.820 0.084 0.000 2.594 173 A HA 0.980 5.300 4.320 0.000 0.000 0.296 173 A C -1.044 176.484 177.584 -0.093 0.000 1.061 173 A CA 0.167 52.211 52.037 0.010 0.000 0.689 173 A CB 1.822 20.824 19.000 0.003 0.000 1.280 173 A HN 2.368 nan 8.150 nan 0.000 0.406 174 V N 1.992 121.792 119.914 -0.191 0.000 2.709 174 V HA 0.782 4.902 4.120 0.000 0.000 0.308 174 V C -1.290 174.658 176.094 -0.243 0.000 1.062 174 V CA -0.435 61.617 62.300 -0.413 0.000 0.901 174 V CB 1.890 33.277 31.823 -0.727 0.000 1.003 174 V HN 1.051 nan 8.190 nan 0.000 0.425 175 V N 6.847 126.619 119.914 -0.235 0.000 2.604 175 V HA 0.540 4.660 4.120 0.000 0.000 0.305 175 V C -1.267 174.720 176.094 -0.179 0.000 1.043 175 V CA -0.641 61.610 62.300 -0.082 0.000 0.888 175 V CB 1.889 33.748 31.823 0.060 0.000 0.995 175 V HN 0.844 nan 8.190 nan 0.000 0.429 176 Y N 4.233 124.481 120.300 -0.086 0.000 2.328 176 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 176 Y C 0.006 175.817 175.900 -0.149 0.000 0.966 176 Y CA -0.808 57.191 58.100 -0.168 0.000 1.136 176 Y CB 1.557 39.815 38.460 -0.336 0.000 1.170 176 Y HN 0.349 nan 8.280 nan 0.000 0.470 177 I N 5.969 126.539 120.570 -0.001 0.000 2.339 177 I HA 0.336 4.506 4.170 0.000 0.000 0.290 177 I C -0.266 175.812 176.117 -0.066 0.000 0.994 177 I CA -1.010 60.286 61.300 -0.006 0.000 1.191 177 I CB 0.805 38.807 38.000 0.004 0.000 1.343 177 I HN 0.520 nan 8.210 nan 0.000 0.458 178 I N 6.905 127.424 120.570 -0.085 0.000 2.433 178 I HA 0.411 4.581 4.170 0.000 0.000 0.292 178 I C 0.089 176.194 176.117 -0.020 0.000 1.001 178 I CA -0.538 60.704 61.300 -0.098 0.000 1.119 178 I CB 1.608 39.487 38.000 -0.202 0.000 1.289 178 I HN 0.477 nan 8.210 nan 0.000 0.438 182 D N 1.780 122.184 120.400 0.007 0.000 2.216 182 D HA -0.056 4.585 4.640 0.000 0.000 0.208 182 D C 0.574 176.882 176.300 0.013 0.000 0.960 182 D CA 0.755 54.757 54.000 0.004 0.000 0.861 182 D CB 0.461 41.261 40.800 0.001 0.000 0.985 182 D HN 0.475 nan 8.370 nan 0.000 0.493 183 E N -0.286 119.923 120.200 0.013 0.000 2.392 183 E HA 0.577 4.927 4.350 0.000 0.000 0.269 183 E C -1.466 175.143 176.600 0.015 0.000 0.924 183 E CA -1.132 55.277 56.400 0.015 0.000 0.784 183 E CB 2.666 32.367 29.700 0.002 0.000 1.292 183 E HN -0.144 nan 8.360 nan 0.000 0.447 184 V N 1.519 121.446 119.914 0.021 0.000 2.569 184 V HA 0.334 4.454 4.120 0.000 0.000 0.301 184 V C -0.824 175.274 176.094 0.006 0.000 1.044 184 V CA -0.789 61.519 62.300 0.013 0.000 0.874 184 V CB 1.784 33.646 31.823 0.066 0.000 1.002 184 V HN 0.616 nan 8.190 nan 0.000 0.424 185 V N 4.488 124.381 119.914 -0.035 0.000 2.513 185 V HA 0.558 4.678 4.120 0.000 0.000 0.299 185 V C -0.127 175.887 176.094 -0.133 0.000 1.035 185 V CA -0.820 61.437 62.300 -0.073 0.000 0.889 185 V CB 1.955 33.712 31.823 -0.109 0.000 0.988 185 V HN 0.839 nan 8.190 nan 0.000 0.440 186 K N 4.827 125.118 120.400 -0.182 0.000 2.358 186 K HA 0.628 4.948 4.320 0.000 0.000 0.260 186 K C -0.809 175.656 176.600 -0.225 0.000 0.956 186 K CA -0.683 55.372 56.287 -0.386 0.000 0.834 186 K CB 1.170 33.388 32.500 -0.471 0.000 1.102 186 K HN 0.686 nan 8.250 nan 0.000 0.431 187 R N 3.245 123.612 120.500 -0.223 0.000 2.599 187 R HA 0.296 4.636 4.340 0.000 0.000 0.295 187 R C -1.241 175.017 176.300 -0.070 0.000 0.963 187 R CA -0.896 55.176 56.100 -0.047 0.000 0.883 187 R CB 1.309 31.603 30.300 -0.010 0.000 1.171 187 R HN 0.448 nan 8.270 nan 0.000 0.450 188 Y N 2.514 122.798 120.300 -0.027 0.000 2.320 188 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 188 Y C 0.463 176.381 175.900 0.030 0.000 1.055 188 Y CA -0.510 57.584 58.100 -0.010 0.000 1.143 188 Y CB 1.021 39.468 38.460 -0.022 0.000 1.193 188 Y HN 0.242 nan 8.280 nan 0.000 0.477 189 L N 3.084 124.387 121.223 0.133 0.000 2.399 189 L HA 0.493 4.833 4.340 0.000 0.000 0.265 189 L C -0.090 176.836 176.870 0.093 0.000 1.089 189 L CA -1.146 53.756 54.840 0.104 0.000 0.802 189 L CB 1.182 43.266 42.059 0.042 0.000 1.180 189 L HN 0.472 nan 8.230 nan 0.000 0.454 190 K N 3.056 123.498 120.400 0.070 0.000 2.213 190 K HA 0.652 4.972 4.320 0.000 0.000 0.270 190 K C -0.775 175.851 176.600 0.043 0.000 1.002 190 K CA -0.419 55.900 56.287 0.053 0.000 0.868 190 K CB 1.030 33.555 32.500 0.041 0.000 1.093 190 K HN 0.651 nan 8.250 nan 0.000 0.454 191 M N 0.981 120.609 119.600 0.046 0.000 2.755 191 M HA 0.486 4.966 4.480 0.000 0.000 0.273 191 M C -1.181 175.154 176.300 0.057 0.000 1.278 191 M CA -1.180 54.148 55.300 0.047 0.000 0.819 191 M CB 1.508 34.141 32.600 0.054 0.000 1.694 191 M HN 0.306 nan 8.290 nan 0.000 0.460 192 R N 0.878 121.415 120.500 0.062 0.000 2.756 192 R HA 0.135 4.475 4.340 0.000 0.000 0.264 192 R C -0.341 176.033 176.300 0.122 0.000 1.026 192 R CA -0.266 55.878 56.100 0.075 0.000 1.121 192 R CB 0.028 30.371 30.300 0.072 0.000 0.999 192 R HN 0.558 nan 8.270 nan 0.000 0.449 193 Q N 1.731 121.607 119.800 0.125 0.000 2.211 193 Q HA 0.095 4.435 4.340 0.000 0.000 0.301 193 Q C -0.873 175.326 176.000 0.331 0.000 0.884 193 Q CA -0.005 55.911 55.803 0.188 0.000 1.115 193 Q CB 0.482 29.218 28.738 -0.003 0.000 1.217 193 Q HN 0.655 nan 8.270 nan 0.000 0.451 194 D N 0.000 120.561 120.400 0.269 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.129 54.000 0.215 0.000 0.868 194 D CB 0.000 40.872 40.800 0.120 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683