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 1dki_1_C DATA FIRST_RESID 1 DATA SEQUENCE QPVVKSLLDS KGIHYNQGNP YNLLTPVIEK VKPGEQSFVG QHAATGSVAT DATA SEQUENCE ATAQIMKYHN YPNKGLKDYT YTLSSNNPYF NHPKNLFAAI STRQYNWNNI DATA SEQUENCE LPTYSGRESN VQKMAISELM ADVGISVDMD YGPSSGSAGS SRVQRALKEN DATA SEQUENCE FGYNQSVHQI NRGDFSKQDW EAQIDKELSQ NQPVYYQGVG KVGGHAFVID DATA SEQUENCE GADGRNFYHV NWGWGGVSDG FFRLDALNPX XXXXXXXXXG FNGYQSAVVG DATA SEQUENCE IKP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.696 28.738 -0.071 0.000 1.108 2 P HA 0.285 nan 4.420 nan 0.000 0.279 2 P C -0.707 176.573 177.300 -0.032 0.000 1.252 2 P CA -0.442 62.645 63.100 -0.023 0.000 0.811 2 P CB 1.163 32.857 31.700 -0.010 0.000 1.035 3 V N 1.676 121.573 119.914 -0.028 0.000 2.465 3 V HA 0.244 4.365 4.120 0.001 0.000 0.279 3 V C 0.264 176.355 176.094 -0.004 0.000 1.045 3 V CA -0.292 61.993 62.300 -0.025 0.000 0.938 3 V CB 1.498 33.300 31.823 -0.035 0.000 0.986 3 V HN 0.285 nan 8.190 nan 0.000 0.467 4 V N 5.502 125.426 119.914 0.017 0.000 2.488 4 V HA 0.385 4.506 4.120 0.001 0.000 0.293 4 V C -0.081 176.032 176.094 0.033 0.000 1.027 4 V CA -1.191 61.120 62.300 0.017 0.000 0.862 4 V CB 1.813 33.644 31.823 0.013 0.000 1.008 4 V HN 0.726 nan 8.190 nan 0.000 0.428 5 K N 1.920 122.326 120.400 0.011 0.000 2.382 5 K HA 0.205 4.526 4.320 0.001 0.000 0.275 5 K C 0.754 177.307 176.600 -0.079 0.000 1.009 5 K CA 0.116 56.399 56.287 -0.007 0.000 0.970 5 K CB 0.996 33.489 32.500 -0.011 0.000 0.934 5 K HN 0.734 nan 8.250 nan 0.000 0.479 6 S N 3.118 118.695 115.700 -0.205 0.000 2.885 6 S HA -0.085 4.386 4.470 0.001 0.000 0.334 6 S C 1.620 176.110 174.600 -0.184 0.000 1.224 6 S CA -0.197 57.803 58.200 -0.333 0.000 1.080 6 S CB -0.210 62.571 63.200 -0.698 0.000 0.801 6 S HN 0.469 nan 8.310 nan 0.000 0.510 7 L N 5.593 126.711 121.223 -0.175 0.000 2.027 7 L HA -0.126 4.215 4.340 0.001 0.000 0.206 7 L C 2.330 179.148 176.870 -0.087 0.000 1.074 7 L CA 1.238 55.985 54.840 -0.155 0.000 0.745 7 L CB -0.504 41.303 42.059 -0.420 0.000 0.898 7 L HN 0.672 nan 8.230 nan 0.000 0.433 8 L N -0.471 120.645 121.223 -0.178 0.000 2.083 8 L HA -0.205 4.136 4.340 0.001 0.000 0.209 8 L C 2.159 178.929 176.870 -0.167 0.000 1.083 8 L CA 0.976 55.724 54.840 -0.153 0.000 0.752 8 L CB -0.701 41.215 42.059 -0.240 0.000 0.899 8 L HN 0.276 nan 8.230 nan 0.000 0.433 9 D N -0.166 120.146 120.400 -0.146 0.000 2.144 9 D HA -0.153 4.488 4.640 0.001 0.000 0.199 9 D C 2.399 178.689 176.300 -0.016 0.000 0.984 9 D CA 1.596 55.561 54.000 -0.058 0.000 0.834 9 D CB -0.080 40.685 40.800 -0.059 0.000 0.955 9 D HN 0.307 nan 8.370 nan 0.000 0.465 10 S N 0.041 115.726 115.700 -0.025 0.000 2.442 10 S HA -0.123 4.347 4.470 0.001 0.000 0.236 10 S C 1.377 175.978 174.600 0.003 0.000 1.007 10 S CA 0.811 59.011 58.200 0.001 0.000 0.965 10 S CB -0.120 63.091 63.200 0.018 0.000 0.773 10 S HN 0.218 nan 8.310 nan 0.000 0.504 11 K N 0.295 120.692 120.400 -0.005 0.000 2.387 11 K HA 0.333 4.654 4.320 0.001 0.000 0.203 11 K C 0.890 177.477 176.600 -0.021 0.000 1.030 11 K CA 0.239 56.509 56.287 -0.028 0.000 1.099 11 K CB 0.479 32.942 32.500 -0.062 0.000 0.863 11 K HN 0.424 nan 8.250 nan 0.000 0.529 12 G N 2.564 111.363 108.800 -0.001 0.000 2.249 12 G HA2 -0.264 3.696 3.960 0.001 0.000 0.273 12 G HA3 -0.264 3.696 3.960 0.001 0.000 0.273 12 G C 0.006 174.897 174.900 -0.016 0.000 1.036 12 G CA -0.017 45.131 45.100 0.081 0.000 0.824 12 G HN 0.316 nan 8.290 nan 0.000 0.504 13 I N 0.627 121.007 120.570 -0.317 0.000 2.337 13 I HA 0.379 4.550 4.170 0.001 0.000 0.291 13 I C 0.199 175.869 176.117 -0.744 0.000 1.046 13 I CA -0.510 60.539 61.300 -0.419 0.000 1.324 13 I CB 0.698 38.455 38.000 -0.405 0.000 1.409 13 I HN 0.189 nan 8.210 nan 0.000 0.494 14 H N 5.408 124.462 119.070 -0.026 0.000 3.021 14 H HA 0.382 4.939 4.556 0.001 0.000 0.293 14 H C -1.106 174.366 175.328 0.240 0.000 1.244 14 H CA -0.394 55.695 56.048 0.069 0.000 1.596 14 H CB 0.600 30.434 29.762 0.120 0.000 1.720 14 H HN 0.450 nan 8.280 nan 0.000 0.537 15 Y N 1.080 121.373 120.300 -0.011 0.000 2.458 15 Y HA 0.324 4.874 4.550 0.001 0.000 0.322 15 Y C 0.684 176.243 175.900 -0.567 0.000 1.259 15 Y CA -0.941 56.936 58.100 -0.371 0.000 1.302 15 Y CB 1.372 39.627 38.460 -0.341 0.000 1.314 15 Y HN 0.486 nan 8.280 nan 0.000 0.509 16 N N -0.681 117.387 118.700 -1.053 0.000 3.229 16 N HA 0.185 4.926 4.740 0.001 0.000 0.315 16 N C -0.569 174.591 175.510 -0.583 0.000 1.520 16 N CA -0.388 52.315 53.050 -0.578 0.000 0.769 16 N CB 1.885 40.279 38.487 -0.155 0.000 1.766 16 N HN 0.635 nan 8.380 nan 0.000 0.618 17 Q N -0.777 118.815 119.800 -0.347 0.000 2.246 17 Q HA 0.316 4.657 4.340 0.001 0.000 0.222 17 Q C 0.600 176.633 176.000 0.055 0.000 0.851 17 Q CA -0.223 55.457 55.803 -0.206 0.000 0.945 17 Q CB 1.369 29.885 28.738 -0.371 0.000 1.122 17 Q HN 0.596 nan 8.270 nan 0.000 0.508 18 G N 0.781 109.684 108.800 0.172 0.000 2.940 18 G HA2 0.090 4.050 3.960 0.001 0.000 0.164 18 G HA3 0.090 4.050 3.960 0.001 0.000 0.164 18 G C -0.454 174.572 174.900 0.209 0.000 1.326 18 G CA -0.505 44.721 45.100 0.209 0.000 1.020 18 G HN 0.080 nan 8.290 nan 0.000 0.586 19 N N 1.286 120.073 118.700 0.145 0.000 2.492 19 N HA 0.095 4.836 4.740 0.001 0.000 0.262 19 N C -1.577 173.927 175.510 -0.010 0.000 1.202 19 N CA -0.928 52.145 53.050 0.039 0.000 0.926 19 N CB 1.748 40.259 38.487 0.040 0.000 1.078 19 N HN 0.080 nan 8.380 nan 0.000 0.454 20 P HA 0.052 nan 4.420 nan 0.000 0.261 20 P C 0.422 177.419 177.300 -0.504 0.000 1.268 20 P CA 0.300 63.165 63.100 -0.391 0.000 0.833 20 P CB -0.011 31.409 31.700 -0.467 0.000 1.231 21 Y N 2.406 122.541 120.300 -0.274 0.000 2.256 21 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 21 Y C 2.057 177.828 175.900 -0.216 0.000 1.155 21 Y CA 1.551 59.470 58.100 -0.300 0.000 1.203 21 Y CB -1.049 37.268 38.460 -0.238 0.000 0.980 21 Y HN 0.142 nan 8.280 nan 0.000 0.530 22 N N 0.296 118.982 118.700 -0.023 0.000 2.276 22 N HA 0.007 4.748 4.740 0.001 0.000 0.212 22 N C 0.762 176.117 175.510 -0.258 0.000 1.127 22 N CA 0.196 53.214 53.050 -0.054 0.000 0.834 22 N CB -0.778 37.742 38.487 0.055 0.000 1.014 22 N HN 0.385 nan 8.380 nan 0.000 0.491 23 L N -0.389 120.621 121.223 -0.356 0.000 2.353 23 L HA 0.032 4.372 4.340 0.001 0.000 0.220 23 L C 1.374 177.834 176.870 -0.683 0.000 1.133 23 L CA 0.958 55.430 54.840 -0.612 0.000 0.798 23 L CB -0.073 41.769 42.059 -0.361 0.000 0.922 23 L HN 0.221 nan 8.230 nan 0.000 0.445 24 L N -1.285 119.733 121.223 -0.342 0.000 2.906 24 L HA 0.137 4.477 4.340 0.001 0.000 0.255 24 L C 1.011 177.840 176.870 -0.069 0.000 1.166 24 L CA -0.302 54.446 54.840 -0.154 0.000 0.977 24 L CB 0.174 42.176 42.059 -0.095 0.000 1.313 24 L HN 0.208 nan 8.230 nan 0.000 0.549 25 T N -2.576 111.934 114.554 -0.074 0.000 2.788 25 T HA 0.336 4.686 4.350 0.001 0.000 0.287 25 T C -2.507 172.147 174.700 -0.077 0.000 1.007 25 T CA -1.642 60.344 62.100 -0.189 0.000 1.005 25 T CB 0.639 69.364 68.868 -0.240 0.000 1.012 25 T HN -0.200 nan 8.240 nan 0.000 0.530 26 P HA 0.225 nan 4.420 nan 0.000 0.268 26 P C -0.660 176.706 177.300 0.110 0.000 1.205 26 P CA -0.435 62.595 63.100 -0.116 0.000 0.771 26 P CB 0.317 31.798 31.700 -0.365 0.000 0.858 27 V N 5.652 125.621 119.914 0.091 0.000 2.488 27 V HA 0.094 4.215 4.120 0.001 0.000 0.277 27 V C 0.928 177.071 176.094 0.082 0.000 1.046 27 V CA -0.279 61.996 62.300 -0.041 0.000 0.986 27 V CB 0.098 31.799 31.823 -0.203 0.000 0.989 27 V HN 0.431 nan 8.190 nan 0.000 0.475 28 I N 4.794 125.328 120.570 -0.061 0.000 2.752 28 I HA -0.030 4.141 4.170 0.001 0.000 0.289 28 I C 1.271 177.237 176.117 -0.253 0.000 1.197 28 I CA 0.668 61.768 61.300 -0.333 0.000 1.432 28 I CB 0.382 38.269 38.000 -0.189 0.000 1.359 28 I HN 0.759 nan 8.210 nan 0.000 0.571 29 E N 4.992 124.958 120.200 -0.391 0.000 2.340 29 E HA 0.127 4.478 4.350 0.001 0.000 0.198 29 E C -0.128 176.409 176.600 -0.105 0.000 0.961 29 E CA 0.395 56.693 56.400 -0.170 0.000 0.905 29 E CB 0.516 30.153 29.700 -0.105 0.000 0.884 29 E HN 0.532 nan 8.360 nan 0.000 0.491 30 K N 0.489 120.823 120.400 -0.110 0.000 2.444 30 K HA 0.465 4.786 4.320 0.001 0.000 0.252 30 K C -1.078 175.551 176.600 0.048 0.000 0.993 30 K CA -0.765 55.501 56.287 -0.035 0.000 0.847 30 K CB 3.034 35.497 32.500 -0.061 0.000 1.340 30 K HN -0.216 nan 8.250 nan 0.000 0.446 31 V N 1.836 121.776 119.914 0.043 0.000 2.509 31 V HA 0.222 4.343 4.120 0.001 0.000 0.284 31 V C -0.015 176.082 176.094 0.005 0.000 1.047 31 V CA -0.628 61.728 62.300 0.092 0.000 0.952 31 V CB 1.228 33.092 31.823 0.068 0.000 0.988 31 V HN 0.607 nan 8.190 nan 0.000 0.469 32 K N 5.514 125.917 120.400 0.005 0.000 2.234 32 K HA 0.346 4.666 4.320 0.001 0.000 0.282 32 K C -2.525 174.064 176.600 -0.019 0.000 1.039 32 K CA -1.692 54.515 56.287 -0.134 0.000 0.928 32 K CB 1.055 33.421 32.500 -0.224 0.000 1.039 32 K HN 0.370 nan 8.250 nan 0.000 0.470 33 P HA -0.035 nan 4.420 nan 0.000 0.262 33 P C 0.197 177.507 177.300 0.016 0.000 1.182 33 P CA 0.999 64.098 63.100 -0.002 0.000 0.761 33 P CB 0.600 32.293 31.700 -0.011 0.000 0.795 34 G N 1.493 110.311 108.800 0.029 0.000 2.176 34 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 34 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 34 G C 0.071 175.010 174.900 0.065 0.000 0.979 34 G CA 0.129 45.253 45.100 0.039 0.000 0.641 34 G HN 0.631 nan 8.290 nan 0.000 0.530 35 E N 0.059 120.314 120.200 0.091 0.000 2.299 35 E HA 0.574 4.925 4.350 0.001 0.000 0.265 35 E C 0.268 176.963 176.600 0.157 0.000 0.911 35 E CA -0.800 55.691 56.400 0.152 0.000 0.789 35 E CB 0.978 30.811 29.700 0.221 0.000 1.246 35 E HN 0.341 nan 8.360 nan 0.000 0.427 36 Q N 0.567 120.468 119.800 0.168 0.000 2.443 36 Q HA 0.148 4.489 4.340 0.001 0.000 0.232 36 Q C -0.384 175.668 176.000 0.087 0.000 1.026 36 Q CA -0.119 55.721 55.803 0.063 0.000 0.924 36 Q CB 1.210 29.924 28.738 -0.041 0.000 1.256 36 Q HN 0.382 nan 8.270 nan 0.000 0.519 37 S N 0.051 115.733 115.700 -0.030 0.000 2.548 37 S HA 0.206 4.676 4.470 0.001 0.000 0.277 37 S C -0.441 174.045 174.600 -0.190 0.000 1.315 37 S CA -0.326 57.877 58.200 0.004 0.000 1.050 37 S CB 0.138 63.326 63.200 -0.020 0.000 0.918 37 S HN 0.477 nan 8.310 nan 0.000 0.497 38 F N 3.193 123.157 119.950 0.024 0.000 2.724 38 F HA 0.309 4.837 4.527 0.001 0.000 0.310 38 F C 0.305 176.086 175.800 -0.032 0.000 1.107 38 F CA -0.409 57.588 58.000 -0.005 0.000 1.218 38 F CB 0.336 39.318 39.000 -0.029 0.000 1.042 38 F HN 0.269 nan 8.300 nan 0.000 0.540 39 V N 1.144 121.113 119.914 0.093 0.000 2.617 39 V HA 0.261 4.381 4.120 0.001 0.000 0.304 39 V C 1.309 177.399 176.094 -0.006 0.000 1.040 39 V CA 1.440 63.754 62.300 0.023 0.000 1.149 39 V CB 0.141 31.967 31.823 0.005 0.000 0.914 39 V HN 0.709 nan 8.190 nan 0.000 0.487 40 G N 3.346 112.125 108.800 -0.034 0.000 2.217 40 G HA2 -0.205 3.756 3.960 0.001 0.000 0.246 40 G HA3 -0.205 3.756 3.960 0.001 0.000 0.246 40 G C 0.154 175.011 174.900 -0.072 0.000 0.990 40 G CA 0.134 45.201 45.100 -0.055 0.000 0.627 40 G HN 0.653 nan 8.290 nan 0.000 0.522 41 Q N 0.569 120.358 119.800 -0.018 0.000 2.230 41 Q HA 0.436 4.776 4.340 0.001 0.000 0.248 41 Q C -0.189 175.796 176.000 -0.025 0.000 0.915 41 Q CA -0.760 55.059 55.803 0.025 0.000 0.900 41 Q CB 0.924 29.756 28.738 0.157 0.000 1.229 41 Q HN 0.497 nan 8.270 nan 0.000 0.439 42 H N 0.334 119.442 119.070 0.063 0.000 2.652 42 H HA 0.207 4.763 4.556 0.001 0.000 0.349 42 H C -0.138 175.226 175.328 0.061 0.000 1.099 42 H CA -0.092 55.982 56.048 0.044 0.000 1.417 42 H CB 1.072 30.847 29.762 0.021 0.000 1.457 42 H HN 0.717 nan 8.280 nan 0.000 0.568 43 A N 2.458 125.380 122.820 0.169 0.000 2.406 43 A HA 0.421 4.741 4.320 0.001 0.000 0.243 43 A C 0.499 178.203 177.584 0.200 0.000 1.082 43 A CA 0.030 52.169 52.037 0.170 0.000 0.786 43 A CB 0.023 19.190 19.000 0.279 0.000 1.029 43 A HN 0.840 nan 8.150 nan 0.000 0.495 44 A N 0.420 123.354 122.820 0.189 0.000 2.425 44 A HA 0.413 4.734 4.320 0.001 0.000 0.242 44 A C 1.589 179.316 177.584 0.238 0.000 1.077 44 A CA 0.446 52.589 52.037 0.177 0.000 0.781 44 A CB -0.354 18.732 19.000 0.143 0.000 1.020 44 A HN 1.611 nan 8.150 nan 0.000 0.494 45 T N -0.486 114.158 114.554 0.150 0.000 2.915 45 T HA 0.381 4.732 4.350 0.001 0.000 0.269 45 T C 1.082 175.842 174.700 0.100 0.000 1.071 45 T CA 0.977 63.178 62.100 0.167 0.000 1.132 45 T CB -0.762 68.139 68.868 0.054 0.000 0.878 45 T HN 2.619 nan 8.240 nan 0.000 0.479 46 G N 0.665 109.481 108.800 0.026 0.000 2.911 46 G HA2 0.023 3.984 3.960 0.001 0.000 0.686 46 G HA3 0.023 3.984 3.960 0.001 0.000 0.686 46 G C 0.508 175.382 174.900 -0.045 0.000 1.136 46 G CA 0.126 45.219 45.100 -0.012 0.000 0.764 46 G HN 0.844 nan 8.290 nan 0.000 0.626 47 S N 0.191 115.886 115.700 -0.009 0.000 2.419 47 S HA -0.092 4.378 4.470 0.001 0.000 0.233 47 S C 2.358 176.970 174.600 0.020 0.000 1.016 47 S CA 2.090 60.278 58.200 -0.019 0.000 0.974 47 S CB -0.031 63.238 63.200 0.116 0.000 0.786 47 S HN 1.355 nan 8.310 nan 0.000 0.492 48 V N 2.317 122.258 119.914 0.046 0.000 2.343 48 V HA -0.097 4.024 4.120 0.001 0.000 0.247 48 V C 3.122 179.259 176.094 0.073 0.000 1.051 48 V CA 1.712 64.082 62.300 0.117 0.000 1.036 48 V CB -1.414 30.440 31.823 0.052 0.000 0.654 48 V HN 0.677 nan 8.190 nan 0.000 0.451 49 A N -0.599 122.220 122.820 -0.000 0.000 1.897 49 A HA -0.173 4.148 4.320 0.001 0.000 0.215 49 A C 2.393 179.977 177.584 -0.001 0.000 1.181 49 A CA 2.245 54.275 52.037 -0.012 0.000 0.620 49 A CB -0.880 18.119 19.000 -0.003 0.000 0.821 49 A HN 0.477 nan 8.150 nan 0.000 0.443 50 T N 0.328 114.866 114.554 -0.028 0.000 2.746 50 T HA -0.009 4.341 4.350 0.001 0.000 0.267 50 T C 2.239 176.945 174.700 0.011 0.000 1.039 50 T CA 1.539 63.617 62.100 -0.036 0.000 1.142 50 T CB -0.430 68.332 68.868 -0.176 0.000 0.866 50 T HN 0.574 nan 8.240 nan 0.000 0.444 51 A N 1.382 124.208 122.820 0.009 0.000 1.877 51 A HA -0.145 4.176 4.320 0.001 0.000 0.216 51 A C 2.568 180.191 177.584 0.065 0.000 1.186 51 A CA 2.210 54.259 52.037 0.021 0.000 0.620 51 A CB -1.336 17.659 19.000 -0.009 0.000 0.822 51 A HN 0.473 nan 8.150 nan 0.000 0.443 52 T N 0.375 114.987 114.554 0.097 0.000 2.746 52 T HA -0.046 4.305 4.350 0.001 0.000 0.267 52 T C 2.191 176.871 174.700 -0.034 0.000 1.039 52 T CA 1.674 63.772 62.100 -0.004 0.000 1.142 52 T CB -0.481 68.322 68.868 -0.108 0.000 0.866 52 T HN 0.610 nan 8.240 nan 0.000 0.444 53 A N 1.308 124.142 122.820 0.025 0.000 1.933 53 A HA -0.150 4.171 4.320 0.001 0.000 0.218 53 A C 2.286 179.994 177.584 0.207 0.000 1.175 53 A CA 1.371 53.484 52.037 0.128 0.000 0.628 53 A CB -0.578 18.540 19.000 0.197 0.000 0.814 53 A HN 0.542 nan 8.150 nan 0.000 0.444 54 Q N -0.707 119.144 119.800 0.084 0.000 2.167 54 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 54 Q C 1.952 177.889 176.000 -0.105 0.000 0.970 54 Q CA 1.313 57.012 55.803 -0.172 0.000 0.855 54 Q CB -0.235 28.363 28.738 -0.232 0.000 0.911 54 Q HN 0.753 nan 8.270 nan 0.000 0.438 55 I N 0.004 120.546 120.570 -0.048 0.000 2.353 55 I HA -0.234 3.937 4.170 0.001 0.000 0.248 55 I C 2.214 178.372 176.117 0.069 0.000 1.119 55 I CA 0.883 62.170 61.300 -0.022 0.000 1.417 55 I CB -0.085 37.901 38.000 -0.023 0.000 1.078 55 I HN 0.253 nan 8.210 nan 0.000 0.421 56 M N 0.270 119.892 119.600 0.036 0.000 2.175 56 M HA -0.192 4.288 4.480 0.001 0.000 0.264 56 M C 2.292 178.517 176.300 -0.125 0.000 1.063 56 M CA 1.515 56.852 55.300 0.060 0.000 1.119 56 M CB -0.275 32.344 32.600 0.032 0.000 1.377 56 M HN -0.022 nan 8.290 nan 0.000 0.415 57 K N 0.332 120.733 120.400 0.003 0.000 2.097 57 K HA -0.199 4.121 4.320 0.001 0.000 0.206 57 K C 1.757 178.256 176.600 -0.167 0.000 1.049 57 K CA 1.593 57.877 56.287 -0.006 0.000 0.933 57 K CB -0.766 31.849 32.500 0.191 0.000 0.717 57 K HN 0.343 nan 8.250 nan 0.000 0.442 58 Y N 0.433 120.574 120.300 -0.265 0.000 2.207 58 Y HA -0.255 4.296 4.550 0.001 0.000 0.287 58 Y C 1.735 177.374 175.900 -0.436 0.000 1.156 58 Y CA 2.177 60.060 58.100 -0.362 0.000 1.182 58 Y CB -0.077 38.108 38.460 -0.458 0.000 0.979 58 Y HN 0.306 nan 8.280 nan 0.000 0.521 59 H N -0.508 118.470 119.070 -0.152 0.000 2.563 59 H HA 0.095 4.652 4.556 0.001 0.000 0.264 59 H C 0.278 175.364 175.328 -0.403 0.000 0.957 59 H CA 0.732 56.648 56.048 -0.219 0.000 1.173 59 H CB -0.157 29.609 29.762 0.006 0.000 1.420 59 H HN 0.295 nan 8.280 nan 0.000 0.551 60 N N 0.465 118.791 118.700 -0.624 0.000 2.688 60 N HA -0.270 4.471 4.740 0.001 0.000 0.258 60 N C -1.022 173.749 175.510 -1.233 0.000 1.016 60 N CA 0.854 53.142 53.050 -1.271 0.000 0.747 60 N CB -1.604 36.562 38.487 -0.536 0.000 0.895 60 N HN 0.485 nan 8.380 nan 0.000 0.543 61 Y N -0.412 119.174 120.300 -1.190 0.000 2.552 61 Y HA 0.517 5.068 4.550 0.001 0.000 0.337 61 Y C -2.609 173.279 175.900 -0.019 0.000 1.094 61 Y CA -1.552 56.287 58.100 -0.435 0.000 1.028 61 Y CB 2.098 40.308 38.460 -0.416 0.000 1.321 61 Y HN -0.058 nan 8.280 nan 0.000 0.456 62 P HA 0.318 nan 4.420 nan 0.000 0.280 62 P C -1.070 176.336 177.300 0.176 0.000 1.272 62 P CA -0.169 62.444 63.100 -0.811 0.000 0.819 62 P CB 1.857 33.156 31.700 -0.670 0.000 1.122 63 N N -0.934 117.820 118.700 0.090 0.000 2.415 63 N HA 0.013 4.754 4.740 0.001 0.000 0.176 63 N C 0.529 176.167 175.510 0.213 0.000 1.042 63 N CA 0.796 54.028 53.050 0.303 0.000 0.902 63 N CB 0.162 38.776 38.487 0.212 0.000 0.986 63 N HN 0.376 nan 8.380 nan 0.000 0.447 64 K N 0.514 120.989 120.400 0.124 0.000 2.426 64 K HA 0.432 4.753 4.320 0.001 0.000 0.254 64 K C -0.487 176.180 176.600 0.113 0.000 0.936 64 K CA -0.739 55.592 56.287 0.072 0.000 0.801 64 K CB 1.446 33.963 32.500 0.029 0.000 1.139 64 K HN 0.010 nan 8.250 nan 0.000 0.424 65 G N 3.188 112.047 108.800 0.098 0.000 2.544 65 G HA2 0.116 4.076 3.960 0.001 0.000 0.242 65 G HA3 0.116 4.076 3.960 0.001 0.000 0.242 65 G C 0.507 175.431 174.900 0.040 0.000 1.247 65 G CA -0.421 44.770 45.100 0.152 0.000 0.840 65 G HN 0.676 nan 8.290 nan 0.000 0.578 66 L N 0.106 121.332 121.223 0.005 0.000 2.269 66 L HA 0.358 4.698 4.340 0.001 0.000 0.200 66 L C 1.232 178.086 176.870 -0.027 0.000 1.069 66 L CA 0.755 55.590 54.840 -0.009 0.000 0.804 66 L CB 0.177 42.239 42.059 0.006 0.000 0.987 66 L HN 0.515 nan 8.230 nan 0.000 0.468 67 K N -0.094 120.264 120.400 -0.070 0.000 2.523 67 K HA 0.201 4.522 4.320 0.001 0.000 0.257 67 K C -1.431 175.140 176.600 -0.048 0.000 0.932 67 K CA -0.771 55.494 56.287 -0.036 0.000 0.812 67 K CB 2.080 34.573 32.500 -0.012 0.000 1.326 67 K HN -0.175 nan 8.250 nan 0.000 0.433 68 D N 1.435 121.839 120.400 0.007 0.000 2.361 68 D HA 0.104 4.745 4.640 0.001 0.000 0.239 68 D C -0.844 175.513 176.300 0.094 0.000 1.200 68 D CA 0.561 54.566 54.000 0.008 0.000 0.915 68 D CB 0.396 41.276 40.800 0.133 0.000 1.170 68 D HN 0.366 nan 8.370 nan 0.000 0.444 69 Y N -0.917 119.343 120.300 -0.067 0.000 2.534 69 Y HA 0.414 4.965 4.550 0.001 0.000 0.345 69 Y C -0.782 175.200 175.900 0.136 0.000 1.031 69 Y CA -0.453 57.661 58.100 0.023 0.000 1.022 69 Y CB 2.358 40.804 38.460 -0.022 0.000 1.292 69 Y HN 0.289 nan 8.280 nan 0.000 0.459 70 T N 4.816 119.144 114.554 -0.377 0.000 2.932 70 T HA 0.647 4.998 4.350 0.001 0.000 0.318 70 T C -2.074 172.571 174.700 -0.092 0.000 1.265 70 T CA -0.345 61.749 62.100 -0.010 0.000 1.036 70 T CB 0.684 69.617 68.868 0.109 0.000 1.209 70 T HN 0.708 nan 8.240 nan 0.000 0.484 71 Y N -0.597 119.673 120.300 -0.049 0.000 2.670 71 Y HA 0.747 5.297 4.550 0.001 0.000 0.334 71 Y C -0.872 175.053 175.900 0.042 0.000 1.185 71 Y CA -1.157 56.938 58.100 -0.008 0.000 1.053 71 Y CB 1.004 39.539 38.460 0.126 0.000 1.298 71 Y HN 0.461 nan 8.280 nan 0.000 0.459 72 T N 3.526 118.085 114.554 0.008 0.000 2.767 72 T HA 0.380 4.730 4.350 0.001 0.000 0.284 72 T C -0.571 174.125 174.700 -0.007 0.000 0.973 72 T CA -0.509 61.550 62.100 -0.068 0.000 0.996 72 T CB 1.093 69.973 68.868 0.019 0.000 0.927 72 T HN 0.707 nan 8.240 nan 0.000 0.456 73 L N 3.436 124.606 121.223 -0.089 0.000 2.483 73 L HA 0.255 4.596 4.340 0.001 0.000 0.276 73 L C 0.852 177.832 176.870 0.183 0.000 1.213 73 L CA 0.334 55.221 54.840 0.078 0.000 0.843 73 L CB 0.740 42.821 42.059 0.037 0.000 1.107 73 L HN 0.695 nan 8.230 nan 0.000 0.487 74 S N 1.762 117.586 115.700 0.206 0.000 2.558 74 S HA -0.027 4.443 4.470 0.001 0.000 0.293 74 S C 1.477 176.097 174.600 0.033 0.000 1.292 74 S CA 0.186 58.463 58.200 0.128 0.000 1.063 74 S CB 0.366 63.642 63.200 0.127 0.000 0.831 74 S HN 0.907 nan 8.310 nan 0.000 0.499 75 S N 3.677 119.303 115.700 -0.123 0.000 2.419 75 S HA -0.187 4.284 4.470 0.001 0.000 0.233 75 S C 1.188 175.543 174.600 -0.409 0.000 1.016 75 S CA 1.203 59.150 58.200 -0.421 0.000 0.974 75 S CB -0.689 62.375 63.200 -0.227 0.000 0.786 75 S HN 0.938 nan 8.310 nan 0.000 0.492 76 N N 1.437 120.063 118.700 -0.122 0.000 2.322 76 N HA 0.053 4.794 4.740 0.001 0.000 0.194 76 N C -0.085 175.471 175.510 0.076 0.000 1.126 76 N CA -0.226 52.803 53.050 -0.034 0.000 0.845 76 N CB -0.792 37.692 38.487 -0.006 0.000 0.976 76 N HN 0.332 nan 8.380 nan 0.000 0.475 77 N N 2.377 121.198 118.700 0.202 0.000 2.438 77 N HA 0.033 4.773 4.740 0.001 0.000 0.267 77 N C -1.650 174.043 175.510 0.305 0.000 1.222 77 N CA -0.960 52.291 53.050 0.334 0.000 0.930 77 N CB 1.140 39.931 38.487 0.506 0.000 1.083 77 N HN 0.140 nan 8.380 nan 0.000 0.476 78 P HA 0.013 nan 4.420 nan 0.000 0.255 78 P C 0.153 177.272 177.300 -0.302 0.000 1.248 78 P CA 0.619 63.609 63.100 -0.182 0.000 0.807 78 P CB -0.025 31.453 31.700 -0.370 0.000 1.150 79 Y N -1.341 118.973 120.300 0.023 0.000 2.500 79 Y HA 0.260 4.811 4.550 0.001 0.000 0.270 79 Y C 0.850 176.347 175.900 -0.672 0.000 1.134 79 Y CA -0.088 57.839 58.100 -0.288 0.000 1.293 79 Y CB 0.076 38.326 38.460 -0.350 0.000 1.063 79 Y HN -0.214 nan 8.280 nan 0.000 0.534 80 F N -0.500 119.483 119.950 0.055 0.000 2.603 80 F HA 0.345 4.873 4.527 0.001 0.000 0.317 80 F C -0.156 175.454 175.800 -0.316 0.000 1.066 80 F CA -1.628 56.314 58.000 -0.097 0.000 0.941 80 F CB 0.937 39.872 39.000 -0.107 0.000 1.291 80 F HN -0.260 nan 8.300 nan 0.000 0.472 81 N N 0.932 119.605 118.700 -0.046 0.000 2.525 81 N HA 0.153 4.894 4.740 0.001 0.000 0.271 81 N C -0.858 174.492 175.510 -0.266 0.000 1.194 81 N CA -0.069 52.912 53.050 -0.116 0.000 0.964 81 N CB 0.542 39.021 38.487 -0.013 0.000 1.126 81 N HN 0.526 nan 8.380 nan 0.000 0.452 82 H N 0.697 119.818 119.070 0.085 0.000 2.573 82 H HA 0.406 4.963 4.556 0.001 0.000 0.351 82 H C -1.539 173.811 175.328 0.037 0.000 1.163 82 H CA -1.101 54.984 56.048 0.061 0.000 1.205 82 H CB 1.151 30.947 29.762 0.057 0.000 1.605 82 H HN 0.474 nan 8.280 nan 0.000 0.525 83 P HA 0.267 nan 4.420 nan 0.000 0.274 83 P C -0.801 176.545 177.300 0.077 0.000 1.237 83 P CA -0.594 62.595 63.100 0.149 0.000 0.793 83 P CB 1.383 33.129 31.700 0.076 0.000 0.977 84 K N 1.673 122.115 120.400 0.070 0.000 2.637 84 K HA 0.324 4.644 4.320 0.001 0.000 0.248 84 K C -1.087 175.458 176.600 -0.091 0.000 0.971 84 K CA -0.390 55.879 56.287 -0.031 0.000 0.858 84 K CB 0.537 32.989 32.500 -0.080 0.000 1.170 84 K HN 0.291 nan 8.250 nan 0.000 0.443 85 N N 4.472 123.109 118.700 -0.104 0.000 2.399 85 N HA 0.437 5.178 4.740 0.001 0.000 0.295 85 N C -1.126 174.284 175.510 -0.167 0.000 1.048 85 N CA -0.532 52.428 53.050 -0.149 0.000 0.886 85 N CB 1.386 39.823 38.487 -0.082 0.000 1.185 85 N HN 0.335 nan 8.380 nan 0.000 0.487 86 L N 2.120 123.174 121.223 -0.282 0.000 2.346 86 L HA 0.579 4.920 4.340 0.001 0.000 0.274 86 L C -0.613 176.311 176.870 0.089 0.000 1.007 86 L CA -0.717 54.036 54.840 -0.145 0.000 0.818 86 L CB 1.203 43.099 42.059 -0.273 0.000 1.284 86 L HN 0.429 nan 8.230 nan 0.000 0.424 87 F N 2.207 122.161 119.950 0.006 0.000 2.556 87 F HA 0.850 5.378 4.527 0.001 0.000 0.314 87 F C -0.902 174.955 175.800 0.095 0.000 1.106 87 F CA -0.755 57.278 58.000 0.055 0.000 0.911 87 F CB 1.637 40.640 39.000 0.006 0.000 1.190 87 F HN 0.515 nan 8.300 nan 0.000 0.448 88 A N 4.195 126.583 122.820 -0.720 0.000 2.319 88 A HA 0.734 5.055 4.320 0.001 0.000 0.310 88 A C -0.551 176.422 177.584 -1.018 0.000 1.152 88 A CA -0.316 51.354 52.037 -0.612 0.000 0.783 88 A CB 0.844 19.761 19.000 -0.138 0.000 1.184 88 A HN 1.388 nan 8.150 nan 0.000 0.474 89 A N 3.271 125.577 122.820 -0.857 0.000 3.135 89 A HA 0.398 4.719 4.320 0.001 0.000 0.253 89 A C 0.977 178.438 177.584 -0.205 0.000 1.638 89 A CA -0.225 51.534 52.037 -0.463 0.000 1.295 89 A CB -1.143 17.805 19.000 -0.086 0.000 1.106 89 A HN 0.824 nan 8.150 nan 0.000 0.648 90 I N 0.511 120.967 120.570 -0.189 0.000 2.264 90 I HA -0.296 3.875 4.170 0.001 0.000 0.248 90 I C 2.751 178.820 176.117 -0.081 0.000 1.111 90 I CA 1.780 63.024 61.300 -0.094 0.000 1.382 90 I CB -0.158 37.761 38.000 -0.135 0.000 1.060 90 I HN 0.663 nan 8.210 nan 0.000 0.418 91 S N -0.197 115.465 115.700 -0.063 0.000 2.465 91 S HA -0.172 4.299 4.470 0.001 0.000 0.241 91 S C 1.806 176.383 174.600 -0.038 0.000 1.000 91 S CA 1.465 59.646 58.200 -0.032 0.000 0.964 91 S CB -0.972 62.228 63.200 0.001 0.000 0.763 91 S HN 0.619 nan 8.310 nan 0.000 0.512 92 T N -0.976 113.544 114.554 -0.056 0.000 3.105 92 T HA 0.314 4.664 4.350 0.001 0.000 0.253 92 T C 0.515 175.137 174.700 -0.130 0.000 1.047 92 T CA -0.709 61.353 62.100 -0.064 0.000 0.944 92 T CB -0.112 68.736 68.868 -0.034 0.000 1.016 92 T HN 0.127 nan 8.240 nan 0.000 0.544 93 R N 2.041 122.415 120.500 -0.209 0.000 2.357 93 R HA 0.370 4.711 4.340 0.001 0.000 0.296 93 R C -0.275 175.802 176.300 -0.372 0.000 1.052 93 R CA -0.231 55.620 56.100 -0.415 0.000 0.988 93 R CB 0.767 30.559 30.300 -0.848 0.000 1.025 93 R HN 0.336 nan 8.270 nan 0.000 0.469 94 Q N 3.398 122.995 119.800 -0.338 0.000 2.607 94 Q HA 0.207 4.548 4.340 0.001 0.000 0.247 94 Q C -1.055 174.824 176.000 -0.203 0.000 1.033 94 Q CA -0.466 55.230 55.803 -0.177 0.000 0.769 94 Q CB 0.928 29.611 28.738 -0.091 0.000 1.169 94 Q HN 0.473 nan 8.270 nan 0.000 0.508 95 Y N 1.530 121.774 120.300 -0.094 0.000 2.496 95 Y HA 0.018 4.569 4.550 0.001 0.000 0.334 95 Y C 1.200 176.885 175.900 -0.358 0.000 1.080 95 Y CA 0.012 57.932 58.100 -0.299 0.000 1.355 95 Y CB 0.492 38.700 38.460 -0.421 0.000 1.193 95 Y HN 0.312 nan 8.280 nan 0.000 0.523 96 N N 4.027 122.609 118.700 -0.197 0.000 2.558 96 N HA 0.002 4.743 4.740 0.001 0.000 0.233 96 N C -0.228 175.167 175.510 -0.191 0.000 1.038 96 N CA -0.462 52.519 53.050 -0.114 0.000 0.934 96 N CB 0.248 38.706 38.487 -0.048 0.000 1.175 96 N HN 0.720 nan 8.380 nan 0.000 0.512 97 W N 2.613 123.977 121.300 0.108 0.000 2.721 97 W HA 0.048 4.708 4.660 0.001 0.000 0.245 97 W C 1.418 177.983 176.519 0.076 0.000 1.276 97 W CA 0.022 57.424 57.345 0.094 0.000 1.342 97 W CB -0.116 29.392 29.460 0.080 0.000 1.135 97 W HN 0.574 nan 8.180 nan 0.000 0.654 98 N N -0.211 118.596 118.700 0.179 0.000 2.416 98 N HA -0.108 4.633 4.740 0.001 0.000 0.177 98 N C 1.370 176.928 175.510 0.081 0.000 1.036 98 N CA 0.796 53.920 53.050 0.123 0.000 0.901 98 N CB -0.131 38.408 38.487 0.087 0.000 0.976 98 N HN 0.030 nan 8.380 nan 0.000 0.444 99 N N 0.371 119.101 118.700 0.050 0.000 2.415 99 N HA 0.100 4.840 4.740 0.001 0.000 0.176 99 N C -0.164 175.392 175.510 0.076 0.000 1.042 99 N CA 0.379 53.451 53.050 0.038 0.000 0.902 99 N CB 0.468 38.958 38.487 0.004 0.000 0.986 99 N HN 0.212 nan 8.380 nan 0.000 0.447 100 I N 2.580 123.190 120.570 0.066 0.000 2.260 100 I HA 0.096 4.267 4.170 0.001 0.000 0.297 100 I C 0.108 176.395 176.117 0.283 0.000 1.143 100 I CA -0.219 61.170 61.300 0.149 0.000 1.271 100 I CB 0.055 38.022 38.000 -0.055 0.000 1.461 100 I HN -0.156 nan 8.210 nan 0.000 0.530 101 L N 8.066 129.427 121.223 0.230 0.000 2.473 101 L HA 0.168 4.509 4.340 0.001 0.000 0.268 101 L C -0.881 176.165 176.870 0.294 0.000 1.215 101 L CA -1.287 53.589 54.840 0.061 0.000 0.823 101 L CB 0.066 41.874 42.059 -0.419 0.000 1.099 101 L HN 0.347 nan 8.230 nan 0.000 0.483 102 P HA -0.049 nan 4.420 nan 0.000 0.223 102 P C 0.407 177.933 177.300 0.376 0.000 1.151 102 P CA 0.981 64.221 63.100 0.233 0.000 0.787 102 P CB 0.381 32.135 31.700 0.089 0.000 0.788 103 T N -1.967 112.771 114.554 0.306 0.000 2.830 103 T HA 0.478 4.829 4.350 0.001 0.000 0.322 103 T C -2.211 172.548 174.700 0.097 0.000 1.501 103 T CA -0.493 61.871 62.100 0.441 0.000 1.036 103 T CB 0.720 69.820 68.868 0.386 0.000 1.379 103 T HN -0.317 nan 8.240 nan 0.000 0.493 104 Y N 1.358 121.821 120.300 0.272 0.000 2.409 104 Y HA 0.455 5.006 4.550 0.002 0.000 0.343 104 Y C 1.492 177.448 175.900 0.093 0.000 0.973 104 Y CA -0.512 57.630 58.100 0.071 0.000 1.064 104 Y CB 2.336 40.673 38.460 -0.206 0.000 1.207 104 Y HN 0.708 nan 8.280 nan 0.000 0.452 105 S N -0.040 115.749 115.700 0.148 0.000 2.492 105 S HA 0.316 4.787 4.470 0.001 0.000 0.218 105 S C 1.481 176.147 174.600 0.111 0.000 1.016 105 S CA 0.485 58.756 58.200 0.118 0.000 0.916 105 S CB 0.259 63.499 63.200 0.066 0.000 0.791 105 S HN 1.368 nan 8.310 nan 0.000 0.513 106 G N 1.724 110.594 108.800 0.116 0.000 2.195 106 G HA2 -0.223 3.738 3.960 0.001 0.000 0.224 106 G HA3 -0.223 3.738 3.960 0.001 0.000 0.224 106 G C 0.840 175.774 174.900 0.055 0.000 0.990 106 G CA 0.076 45.220 45.100 0.073 0.000 0.639 106 G HN 0.492 nan 8.290 nan 0.000 0.514 107 R N 0.453 120.987 120.500 0.056 0.000 2.334 107 R HA 0.269 4.610 4.340 0.001 0.000 0.216 107 R C 0.255 176.577 176.300 0.036 0.000 0.905 107 R CA 0.086 56.209 56.100 0.038 0.000 1.064 107 R CB 0.227 30.545 30.300 0.030 0.000 1.046 107 R HN 0.446 nan 8.270 nan 0.000 0.508 108 E N 1.186 121.420 120.200 0.057 0.000 2.392 108 E HA 0.009 4.360 4.350 0.001 0.000 0.259 108 E C 0.312 176.938 176.600 0.044 0.000 1.108 108 E CA -0.052 56.382 56.400 0.057 0.000 0.916 108 E CB 0.630 30.403 29.700 0.123 0.000 0.989 108 E HN 0.068 nan 8.360 nan 0.000 0.432 109 S N 1.328 117.048 115.700 0.033 0.000 2.634 109 S HA 0.114 4.584 4.470 0.001 0.000 0.261 109 S C 0.832 175.443 174.600 0.018 0.000 1.271 109 S CA -0.578 57.635 58.200 0.020 0.000 0.985 109 S CB 0.542 63.751 63.200 0.014 0.000 0.968 109 S HN 0.430 nan 8.310 nan 0.000 0.568 110 N N 0.458 119.160 118.700 0.004 0.000 2.149 110 N HA -0.096 4.645 4.740 0.001 0.000 0.188 110 N C 1.720 177.225 175.510 -0.008 0.000 1.019 110 N CA 1.153 54.197 53.050 -0.010 0.000 0.857 110 N CB -1.188 37.292 38.487 -0.012 0.000 0.997 110 N HN 0.449 nan 8.380 nan 0.000 0.426 111 V N 1.222 121.138 119.914 0.003 0.000 2.255 111 V HA -0.272 3.849 4.120 0.001 0.000 0.247 111 V C 2.107 178.212 176.094 0.019 0.000 1.051 111 V CA 1.804 64.106 62.300 0.004 0.000 1.018 111 V CB -0.572 31.256 31.823 0.007 0.000 0.641 111 V HN 0.314 nan 8.190 nan 0.000 0.445 112 Q N -0.514 119.320 119.800 0.057 0.000 2.187 112 Q HA -0.082 4.258 4.340 0.001 0.000 0.199 112 Q C 2.252 178.348 176.000 0.161 0.000 0.957 112 Q CA 1.087 56.976 55.803 0.144 0.000 0.857 112 Q CB -0.215 28.630 28.738 0.177 0.000 0.929 112 Q HN 0.554 nan 8.270 nan 0.000 0.453 113 K N 0.208 120.639 120.400 0.052 0.000 2.097 113 K HA -0.040 4.281 4.320 0.001 0.000 0.205 113 K C 2.019 178.509 176.600 -0.184 0.000 1.050 113 K CA 1.125 57.326 56.287 -0.144 0.000 0.938 113 K CB -0.102 32.325 32.500 -0.122 0.000 0.718 113 K HN 0.237 nan 8.250 nan 0.000 0.442 114 M N 0.513 120.053 119.600 -0.101 0.000 2.175 114 M HA -0.133 4.348 4.480 0.001 0.000 0.264 114 M C 2.093 178.333 176.300 -0.100 0.000 1.063 114 M CA 1.357 56.598 55.300 -0.099 0.000 1.119 114 M CB -0.055 32.508 32.600 -0.062 0.000 1.377 114 M HN 0.164 nan 8.290 nan 0.000 0.415 115 A N 0.559 123.334 122.820 -0.075 0.000 1.865 115 A HA -0.216 4.105 4.320 0.001 0.000 0.217 115 A C 1.981 179.497 177.584 -0.112 0.000 1.191 115 A CA 1.927 53.921 52.037 -0.071 0.000 0.623 115 A CB -0.964 18.018 19.000 -0.032 0.000 0.826 115 A HN 0.595 nan 8.150 nan 0.000 0.444 116 I N 0.666 121.132 120.570 -0.174 0.000 2.315 116 I HA -0.163 4.008 4.170 0.001 0.000 0.248 116 I C 2.586 178.544 176.117 -0.265 0.000 1.117 116 I CA 2.146 63.277 61.300 -0.282 0.000 1.404 116 I CB -0.289 37.321 38.000 -0.650 0.000 1.071 116 I HN 0.401 nan 8.210 nan 0.000 0.419 117 S N -0.658 114.878 115.700 -0.273 0.000 2.406 117 S HA -0.193 4.278 4.470 0.001 0.000 0.228 117 S C 2.025 176.562 174.600 -0.105 0.000 1.020 117 S CA 1.068 59.147 58.200 -0.202 0.000 0.965 117 S CB -0.725 62.334 63.200 -0.235 0.000 0.798 117 S HN 0.666 nan 8.310 nan 0.000 0.488 118 E N 0.854 121.008 120.200 -0.077 0.000 2.077 118 E HA -0.142 4.209 4.350 0.001 0.000 0.193 118 E C 2.030 178.666 176.600 0.060 0.000 0.989 118 E CA 1.141 57.538 56.400 -0.005 0.000 0.800 118 E CB -0.223 29.478 29.700 0.002 0.000 0.746 118 E HN 0.477 nan 8.360 nan 0.000 0.452 119 L N 0.570 121.807 121.223 0.024 0.000 2.017 119 L HA -0.182 4.159 4.340 0.001 0.000 0.208 119 L C 2.245 179.110 176.870 -0.008 0.000 1.073 119 L CA 1.720 56.555 54.840 -0.008 0.000 0.745 119 L CB -0.406 41.563 42.059 -0.150 0.000 0.894 119 L HN 0.224 nan 8.230 nan 0.000 0.432 120 M N -0.509 119.076 119.600 -0.025 0.000 2.149 120 M HA -0.151 4.330 4.480 0.001 0.000 0.261 120 M C 2.379 178.720 176.300 0.068 0.000 1.064 120 M CA 1.805 57.110 55.300 0.007 0.000 1.102 120 M CB -1.572 31.024 32.600 -0.006 0.000 1.369 120 M HN 0.494 nan 8.290 nan 0.000 0.408 121 A N 0.023 122.881 122.820 0.063 0.000 1.929 121 A HA -0.145 4.176 4.320 0.001 0.000 0.216 121 A C 1.845 179.519 177.584 0.151 0.000 1.176 121 A CA 1.640 53.739 52.037 0.102 0.000 0.628 121 A CB -0.521 18.502 19.000 0.039 0.000 0.816 121 A HN 0.380 nan 8.150 nan 0.000 0.444 122 D N -0.208 120.288 120.400 0.159 0.000 2.097 122 D HA -0.085 4.555 4.640 0.001 0.000 0.197 122 D C 2.100 178.576 176.300 0.293 0.000 0.984 122 D CA 1.374 55.520 54.000 0.242 0.000 0.826 122 D CB -0.464 40.569 40.800 0.388 0.000 0.973 122 D HN 0.192 nan 8.370 nan 0.000 0.460 123 V N 1.073 121.107 119.914 0.201 0.000 2.295 123 V HA -0.158 3.963 4.120 0.001 0.000 0.246 123 V C 2.537 178.671 176.094 0.067 0.000 1.049 123 V CA 2.065 64.433 62.300 0.114 0.000 1.024 123 V CB -1.009 30.774 31.823 -0.067 0.000 0.648 123 V HN 0.246 nan 8.190 nan 0.000 0.447 124 G N -0.358 108.500 108.800 0.096 0.000 2.418 124 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 124 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 124 G C 1.604 176.541 174.900 0.062 0.000 1.158 124 G CA 1.017 46.166 45.100 0.082 0.000 0.771 124 G HN 0.485 nan 8.290 nan 0.000 0.545 125 I N 1.643 122.333 120.570 0.200 0.000 2.315 125 I HA -0.174 3.997 4.170 0.001 0.000 0.248 125 I C 3.087 179.189 176.117 -0.025 0.000 1.117 125 I CA 1.407 62.879 61.300 0.288 0.000 1.404 125 I CB -0.107 38.128 38.000 0.392 0.000 1.071 125 I HN 0.335 nan 8.210 nan 0.000 0.419 126 S N 0.556 116.175 115.700 -0.136 0.000 2.469 126 S HA -0.090 4.381 4.470 0.001 0.000 0.238 126 S C 1.425 175.596 174.600 -0.715 0.000 0.998 126 S CA 0.983 58.830 58.200 -0.589 0.000 0.957 126 S CB -0.647 62.417 63.200 -0.227 0.000 0.764 126 S HN 0.380 nan 8.310 nan 0.000 0.514 127 V N -2.083 117.568 119.914 -0.438 0.000 3.043 127 V HA 0.400 4.521 4.120 0.001 0.000 0.357 127 V C -0.537 175.297 176.094 -0.434 0.000 1.372 127 V CA -0.299 61.768 62.300 -0.388 0.000 1.214 127 V CB -1.398 30.269 31.823 -0.260 0.000 1.224 127 V HN 0.222 nan 8.190 nan 0.000 0.507 128 D N -0.100 119.878 120.400 -0.702 0.000 2.697 128 D HA -0.219 4.421 4.640 0.001 0.000 0.235 128 D C 0.069 175.998 176.300 -0.618 0.000 1.167 128 D CA 1.271 54.582 54.000 -1.148 0.000 0.656 128 D CB -1.089 39.389 40.800 -0.537 0.000 1.025 128 D HN 0.601 nan 8.370 nan 0.000 0.419 129 M N 1.057 120.363 119.600 -0.491 0.000 2.252 129 M HA 0.082 4.563 4.480 0.001 0.000 0.348 129 M C -0.105 176.017 176.300 -0.297 0.000 1.334 129 M CA -0.019 55.009 55.300 -0.452 0.000 1.071 129 M CB 0.609 32.708 32.600 -0.836 0.000 1.763 129 M HN 0.064 nan 8.290 nan 0.000 0.452 130 D N 4.659 124.949 120.400 -0.183 0.000 2.479 130 D HA 0.159 4.800 4.640 0.001 0.000 0.218 130 D C -1.303 175.018 176.300 0.034 0.000 1.131 130 D CA 0.046 54.066 54.000 0.035 0.000 0.916 130 D CB -0.289 40.561 40.800 0.084 0.000 1.022 130 D HN 0.501 nan 8.370 nan 0.000 0.515 131 Y N 1.846 122.262 120.300 0.193 0.000 2.411 131 Y HA 0.463 5.014 4.550 0.001 0.000 0.333 131 Y C 1.549 177.628 175.900 0.299 0.000 1.186 131 Y CA 0.636 58.865 58.100 0.216 0.000 1.381 131 Y CB 1.416 39.977 38.460 0.168 0.000 1.273 131 Y HN 0.467 nan 8.280 nan 0.000 0.546 132 G N 2.005 110.948 108.800 0.239 0.000 2.490 132 G HA2 0.216 4.177 3.960 0.001 0.000 0.308 132 G HA3 0.216 4.177 3.960 0.001 0.000 0.308 132 G C -2.664 172.028 174.900 -0.346 0.000 1.286 132 G CA -0.983 43.931 45.100 -0.311 0.000 0.825 132 G HN 0.240 nan 8.290 nan 0.000 0.479 133 P HA 0.024 nan 4.420 nan 0.000 0.216 133 P C 0.886 178.031 177.300 -0.257 0.000 1.150 133 P CA 1.783 64.494 63.100 -0.648 0.000 0.837 133 P CB 0.116 31.051 31.700 -1.275 0.000 0.786 134 S N -2.399 113.201 115.700 -0.167 0.000 2.536 134 S HA 0.656 5.127 4.470 0.001 0.000 0.298 134 S C -0.417 174.206 174.600 0.039 0.000 1.083 134 S CA -0.608 57.603 58.200 0.019 0.000 0.995 134 S CB 1.799 65.042 63.200 0.072 0.000 1.058 134 S HN -0.215 nan 8.310 nan 0.000 0.488 135 S N 0.765 116.511 115.700 0.076 0.000 2.532 135 S HA 0.841 5.312 4.470 0.001 0.000 0.299 135 S C -0.064 174.532 174.600 -0.007 0.000 1.105 135 S CA -0.783 57.436 58.200 0.032 0.000 1.018 135 S CB 1.614 64.824 63.200 0.017 0.000 1.021 135 S HN 1.155 nan 8.310 nan 0.000 0.483 136 G N 0.678 109.457 108.800 -0.035 0.000 2.482 136 G HA2 0.680 4.640 3.960 0.001 0.000 0.317 136 G HA3 0.680 4.640 3.960 0.001 0.000 0.317 136 G C -1.106 173.734 174.900 -0.101 0.000 1.241 136 G CA -0.596 44.473 45.100 -0.051 0.000 0.967 136 G HN 0.640 nan 8.290 nan 0.000 0.482 137 S N -0.331 115.304 115.700 -0.108 0.000 2.564 137 S HA 0.585 5.055 4.470 0.001 0.000 0.274 137 S C 1.208 175.748 174.600 -0.100 0.000 1.124 137 S CA 0.377 58.504 58.200 -0.122 0.000 0.869 137 S CB 1.631 64.743 63.200 -0.146 0.000 1.105 137 S HN 1.468 nan 8.310 nan 0.000 0.472 138 A N 2.714 125.478 122.820 -0.094 0.000 2.076 138 A HA 0.400 4.721 4.320 0.001 0.000 0.220 138 A C 1.720 179.266 177.584 -0.065 0.000 1.160 138 A CA 1.998 53.990 52.037 -0.076 0.000 0.653 138 A CB -1.690 17.269 19.000 -0.068 0.000 0.801 138 A HN 2.327 nan 8.150 nan 0.000 0.455 139 G N -1.586 107.169 108.800 -0.075 0.000 2.596 139 G HA2 -0.323 3.638 3.960 0.001 0.000 0.258 139 G HA3 -0.323 3.638 3.960 0.001 0.000 0.258 139 G C 1.192 176.016 174.900 -0.128 0.000 1.207 139 G CA 0.772 45.853 45.100 -0.031 0.000 0.954 139 G HN 0.821 nan 8.290 nan 0.000 0.551 140 S N 0.887 116.560 115.700 -0.044 0.000 2.390 140 S HA -0.276 4.194 4.470 0.001 0.000 0.234 140 S C 2.802 177.301 174.600 -0.169 0.000 1.063 140 S CA 4.006 62.122 58.200 -0.140 0.000 1.108 140 S CB -0.859 62.348 63.200 0.011 0.000 0.975 140 S HN 1.981 nan 8.310 nan 0.000 0.442 141 S N 1.692 117.332 115.700 -0.101 0.000 2.399 141 S HA -0.073 4.398 4.470 0.001 0.000 0.231 141 S C 1.801 176.334 174.600 -0.112 0.000 1.022 141 S CA 0.687 58.837 58.200 -0.084 0.000 0.983 141 S CB -0.312 62.857 63.200 -0.052 0.000 0.803 141 S HN 0.350 nan 8.310 nan 0.000 0.480 142 R N 0.738 121.149 120.500 -0.149 0.000 2.100 142 R HA 0.230 4.571 4.340 0.001 0.000 0.220 142 R C 2.433 178.598 176.300 -0.224 0.000 1.091 142 R CA 0.971 56.964 56.100 -0.179 0.000 0.986 142 R CB -1.297 28.881 30.300 -0.203 0.000 0.888 142 R HN 0.437 nan 8.270 nan 0.000 0.444 143 V N 2.499 122.235 119.914 -0.297 0.000 2.295 143 V HA -0.303 3.817 4.120 0.001 0.000 0.246 143 V C 2.608 178.531 176.094 -0.286 0.000 1.049 143 V CA 2.292 64.365 62.300 -0.378 0.000 1.024 143 V CB -0.639 30.734 31.823 -0.750 0.000 0.648 143 V HN 0.359 nan 8.190 nan 0.000 0.447 144 Q N 1.045 120.697 119.800 -0.247 0.000 2.084 144 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 144 Q C 2.172 178.123 176.000 -0.082 0.000 0.978 144 Q CA 2.208 57.920 55.803 -0.152 0.000 0.844 144 Q CB -0.658 28.019 28.738 -0.102 0.000 0.898 144 Q HN 0.552 nan 8.270 nan 0.000 0.426 145 R N 0.252 120.703 120.500 -0.081 0.000 2.066 145 R HA -0.044 4.297 4.340 0.001 0.000 0.232 145 R C 2.237 178.509 176.300 -0.047 0.000 1.131 145 R CA 1.412 57.484 56.100 -0.047 0.000 0.955 145 R CB -0.569 29.703 30.300 -0.046 0.000 0.851 145 R HN 0.409 nan 8.270 nan 0.000 0.432 146 A N 1.162 123.926 122.820 -0.093 0.000 1.877 146 A HA -0.140 4.181 4.320 0.001 0.000 0.216 146 A C 2.213 179.861 177.584 0.107 0.000 1.186 146 A CA 1.240 53.235 52.037 -0.070 0.000 0.620 146 A CB -0.646 18.306 19.000 -0.080 0.000 0.822 146 A HN 0.356 nan 8.150 nan 0.000 0.443 147 L N -0.943 120.342 121.223 0.103 0.000 2.081 147 L HA -0.259 4.082 4.340 0.001 0.000 0.212 147 L C 2.626 179.663 176.870 0.278 0.000 1.080 147 L CA 1.939 56.875 54.840 0.159 0.000 0.754 147 L CB -0.381 41.583 42.059 -0.158 0.000 0.893 147 L HN 0.417 nan 8.230 nan 0.000 0.433 148 K N -0.440 120.053 120.400 0.155 0.000 2.029 148 K HA -0.072 4.248 4.320 0.001 0.000 0.205 148 K C 2.020 178.687 176.600 0.112 0.000 1.042 148 K CA 0.929 57.312 56.287 0.159 0.000 0.949 148 K CB -0.018 32.541 32.500 0.098 0.000 0.740 148 K HN 0.236 nan 8.250 nan 0.000 0.442 149 E N 0.716 120.946 120.200 0.051 0.000 2.107 149 E HA -0.114 4.237 4.350 0.001 0.000 0.191 149 E C 1.421 177.996 176.600 -0.042 0.000 0.982 149 E CA 1.245 57.655 56.400 0.016 0.000 0.809 149 E CB 0.044 29.755 29.700 0.017 0.000 0.756 149 E HN 0.303 nan 8.360 nan 0.000 0.459 150 N N -0.873 117.737 118.700 -0.149 0.000 2.432 150 N HA 0.057 4.798 4.740 0.001 0.000 0.174 150 N C 0.733 175.920 175.510 -0.538 0.000 1.037 150 N CA 0.424 53.226 53.050 -0.414 0.000 0.892 150 N CB 0.308 38.370 38.487 -0.709 0.000 1.049 150 N HN 0.017 nan 8.380 nan 0.000 0.442 151 F N -0.280 119.752 119.950 0.137 0.000 2.678 151 F HA 0.385 4.912 4.527 0.001 0.000 0.305 151 F C 1.360 177.287 175.800 0.212 0.000 1.090 151 F CA -0.399 57.720 58.000 0.197 0.000 1.272 151 F CB 0.687 39.841 39.000 0.257 0.000 1.060 151 F HN -0.017 nan 8.300 nan 0.000 0.576 152 G N 0.328 109.300 108.800 0.288 0.000 2.225 152 G HA2 -0.345 3.616 3.960 0.001 0.000 0.267 152 G HA3 -0.345 3.616 3.960 0.001 0.000 0.267 152 G C -0.058 175.051 174.900 0.348 0.000 1.024 152 G CA -0.159 45.090 45.100 0.248 0.000 0.784 152 G HN 0.297 nan 8.290 nan 0.000 0.507 153 Y N 0.028 120.495 120.300 0.279 0.000 2.281 153 Y HA 0.324 4.874 4.550 0.001 0.000 0.337 153 Y C 1.281 177.230 175.900 0.082 0.000 1.304 153 Y CA -0.607 57.614 58.100 0.201 0.000 1.465 153 Y CB 0.354 38.879 38.460 0.109 0.000 1.350 153 Y HN 0.215 nan 8.280 nan 0.000 0.575 154 N N 1.061 119.829 118.700 0.113 0.000 2.441 154 N HA -0.105 4.636 4.740 0.001 0.000 0.251 154 N C 0.634 176.192 175.510 0.080 0.000 1.242 154 N CA 0.018 53.097 53.050 0.048 0.000 0.898 154 N CB 0.820 39.296 38.487 -0.017 0.000 1.100 154 N HN 0.613 nan 8.380 nan 0.000 0.443 155 Q N 0.860 120.692 119.800 0.053 0.000 2.443 155 Q HA -0.102 4.239 4.340 0.001 0.000 0.213 155 Q C 1.692 177.726 176.000 0.056 0.000 0.982 155 Q CA 0.841 56.673 55.803 0.050 0.000 0.894 155 Q CB -0.356 28.398 28.738 0.026 0.000 0.947 155 Q HN 0.710 nan 8.270 nan 0.000 0.480 156 S N -1.129 114.606 115.700 0.060 0.000 2.474 156 S HA -0.026 4.444 4.470 0.001 0.000 0.235 156 S C 1.079 175.803 174.600 0.205 0.000 0.997 156 S CA -0.060 58.195 58.200 0.092 0.000 0.949 156 S CB -0.249 62.989 63.200 0.063 0.000 0.766 156 S HN 0.035 nan 8.310 nan 0.000 0.517 157 V N 5.287 125.285 119.914 0.140 0.000 2.529 157 V HA 0.255 4.376 4.120 0.001 0.000 0.292 157 V C 0.386 176.585 176.094 0.175 0.000 1.028 157 V CA 0.202 62.564 62.300 0.103 0.000 1.074 157 V CB -0.725 31.126 31.823 0.046 0.000 0.958 157 V HN 0.771 nan 8.190 nan 0.000 0.481 158 H N 3.304 122.357 119.070 -0.029 0.000 3.037 158 H HA 0.389 4.945 4.556 0.001 0.000 0.336 158 H C -0.997 174.319 175.328 -0.021 0.000 1.323 158 H CA -1.028 55.008 56.048 -0.020 0.000 1.159 158 H CB 1.517 31.282 29.762 0.004 0.000 1.882 158 H HN 0.533 nan 8.280 nan 0.000 0.535 159 Q N 1.734 121.525 119.800 -0.016 0.000 2.293 159 Q HA 0.552 4.893 4.340 0.001 0.000 0.251 159 Q C -0.392 175.639 176.000 0.053 0.000 0.930 159 Q CA -0.696 55.084 55.803 -0.038 0.000 0.893 159 Q CB 0.755 29.495 28.738 0.004 0.000 1.215 159 Q HN 0.597 nan 8.270 nan 0.000 0.425 160 I N 0.347 120.955 120.570 0.063 0.000 2.647 160 I HA 0.552 4.723 4.170 0.001 0.000 0.295 160 I C -1.187 175.135 176.117 0.342 0.000 1.078 160 I CA -1.017 60.443 61.300 0.267 0.000 1.048 160 I CB 2.304 40.443 38.000 0.233 0.000 1.239 160 I HN 0.461 nan 8.210 nan 0.000 0.421 161 N N 3.380 122.300 118.700 0.366 0.000 2.362 161 N HA 0.255 4.996 4.740 0.001 0.000 0.298 161 N C 0.448 175.879 175.510 -0.131 0.000 1.048 161 N CA -0.676 52.436 53.050 0.103 0.000 0.858 161 N CB 2.570 41.080 38.487 0.039 0.000 1.218 161 N HN 0.651 nan 8.380 nan 0.000 0.488 162 R N 2.427 122.438 120.500 -0.816 0.000 2.117 162 R HA -0.083 4.258 4.340 0.001 0.000 0.243 162 R C 1.766 177.749 176.300 -0.529 0.000 1.143 162 R CA 1.960 57.213 56.100 -1.411 0.000 0.968 162 R CB -0.913 28.616 30.300 -1.285 0.000 0.863 162 R HN 0.744 nan 8.270 nan 0.000 0.444 163 G N -0.662 107.955 108.800 -0.306 0.000 2.586 163 G HA2 -0.164 3.797 3.960 0.001 0.000 0.215 163 G HA3 -0.164 3.797 3.960 0.001 0.000 0.215 163 G C 0.548 175.390 174.900 -0.097 0.000 1.128 163 G CA 0.769 45.767 45.100 -0.170 0.000 0.774 163 G HN 0.347 nan 8.290 nan 0.000 0.543 164 D N -0.657 119.717 120.400 -0.042 0.000 2.349 164 D HA 0.198 4.839 4.640 0.001 0.000 0.214 164 D C -0.323 175.725 176.300 -0.420 0.000 1.063 164 D CA 0.162 54.044 54.000 -0.196 0.000 0.847 164 D CB 0.373 41.021 40.800 -0.253 0.000 0.933 164 D HN 0.229 nan 8.370 nan 0.000 0.513 165 F N 0.119 120.059 119.950 -0.016 0.000 2.613 165 F HA 0.239 4.767 4.527 0.001 0.000 0.314 165 F C 0.715 176.526 175.800 0.018 0.000 1.075 165 F CA -1.343 56.694 58.000 0.062 0.000 0.945 165 F CB 1.177 40.319 39.000 0.238 0.000 1.310 165 F HN -0.355 nan 8.300 nan 0.000 0.467 166 S N 0.462 116.310 115.700 0.246 0.000 2.614 166 S HA 0.227 4.698 4.470 0.001 0.000 0.265 166 S C 1.122 175.839 174.600 0.196 0.000 1.303 166 S CA -0.546 57.743 58.200 0.148 0.000 1.000 166 S CB 1.309 64.581 63.200 0.120 0.000 0.935 166 S HN 0.843 nan 8.310 nan 0.000 0.551 167 K N 0.514 120.991 120.400 0.128 0.000 2.032 167 K HA -0.222 4.099 4.320 0.001 0.000 0.209 167 K C 2.008 178.726 176.600 0.197 0.000 1.048 167 K CA 1.870 58.247 56.287 0.150 0.000 0.927 167 K CB -0.391 32.164 32.500 0.092 0.000 0.712 167 K HN 0.645 nan 8.250 nan 0.000 0.441 168 Q N 0.978 120.868 119.800 0.150 0.000 2.135 168 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 168 Q C 1.651 177.741 176.000 0.151 0.000 0.981 168 Q CA 1.872 57.755 55.803 0.133 0.000 0.856 168 Q CB -0.204 28.594 28.738 0.099 0.000 0.902 168 Q HN 0.405 nan 8.270 nan 0.000 0.425 169 D N -1.060 119.462 120.400 0.203 0.000 2.224 169 D HA -0.117 4.524 4.640 0.001 0.000 0.205 169 D C 1.190 177.601 176.300 0.185 0.000 0.965 169 D CA 0.420 54.563 54.000 0.237 0.000 0.852 169 D CB -0.276 40.746 40.800 0.370 0.000 0.947 169 D HN 0.371 nan 8.370 nan 0.000 0.494 170 W N 1.798 123.082 121.300 -0.026 0.000 2.379 170 W HA -0.132 4.528 4.660 0.001 0.000 0.307 170 W C 1.499 177.906 176.519 -0.187 0.000 1.200 170 W CA 0.954 58.153 57.345 -0.242 0.000 1.297 170 W CB 0.117 29.509 29.460 -0.113 0.000 1.140 170 W HN -0.013 nan 8.180 nan 0.000 0.507 171 E N 0.455 120.671 120.200 0.028 0.000 2.160 171 E HA -0.193 4.157 4.350 0.001 0.000 0.195 171 E C 2.314 178.867 176.600 -0.078 0.000 0.991 171 E CA 1.226 57.591 56.400 -0.059 0.000 0.810 171 E CB -0.370 29.413 29.700 0.138 0.000 0.742 171 E HN 0.260 nan 8.360 nan 0.000 0.466 172 A N 1.232 124.027 122.820 -0.042 0.000 1.969 172 A HA -0.201 4.120 4.320 0.001 0.000 0.218 172 A C 2.105 179.619 177.584 -0.116 0.000 1.169 172 A CA 1.021 53.038 52.037 -0.034 0.000 0.635 172 A CB -0.182 18.831 19.000 0.021 0.000 0.810 172 A HN 0.103 nan 8.150 nan 0.000 0.445 173 Q N -0.270 119.377 119.800 -0.255 0.000 2.084 173 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 173 Q C 2.133 177.923 176.000 -0.349 0.000 0.978 173 Q CA 1.448 57.043 55.803 -0.346 0.000 0.844 173 Q CB -0.367 27.983 28.738 -0.648 0.000 0.898 173 Q HN 0.785 nan 8.270 nan 0.000 0.426 174 I N 1.081 121.387 120.570 -0.440 0.000 2.252 174 I HA -0.243 3.927 4.170 0.001 0.000 0.245 174 I C 1.710 177.745 176.117 -0.136 0.000 1.102 174 I CA 0.984 62.066 61.300 -0.364 0.000 1.385 174 I CB -0.278 37.390 38.000 -0.554 0.000 1.064 174 I HN 0.054 nan 8.210 nan 0.000 0.414 175 D N 1.075 121.451 120.400 -0.041 0.000 2.123 175 D HA -0.216 4.425 4.640 0.001 0.000 0.196 175 D C 2.069 178.363 176.300 -0.011 0.000 0.992 175 D CA 1.125 55.146 54.000 0.036 0.000 0.833 175 D CB -0.272 40.559 40.800 0.052 0.000 0.954 175 D HN 0.262 nan 8.370 nan 0.000 0.455 176 K N 0.787 121.162 120.400 -0.043 0.000 2.032 176 K HA -0.176 4.144 4.320 0.001 0.000 0.209 176 K C 1.780 178.357 176.600 -0.040 0.000 1.048 176 K CA 1.082 57.348 56.287 -0.035 0.000 0.927 176 K CB 0.162 32.638 32.500 -0.039 0.000 0.712 176 K HN -0.028 nan 8.250 nan 0.000 0.441 177 E N 1.034 121.192 120.200 -0.071 0.000 2.058 177 E HA -0.189 4.162 4.350 0.001 0.000 0.194 177 E C 2.188 178.757 176.600 -0.051 0.000 0.997 177 E CA 1.063 57.421 56.400 -0.070 0.000 0.801 177 E CB -0.339 29.291 29.700 -0.116 0.000 0.746 177 E HN 0.386 nan 8.360 nan 0.000 0.450 178 L N 1.416 122.613 121.223 -0.044 0.000 2.131 178 L HA -0.151 4.190 4.340 0.001 0.000 0.210 178 L C 2.578 179.438 176.870 -0.016 0.000 1.092 178 L CA 1.362 56.185 54.840 -0.029 0.000 0.759 178 L CB -0.628 41.437 42.059 0.011 0.000 0.903 178 L HN 0.131 nan 8.230 nan 0.000 0.435 179 S N -0.700 114.995 115.700 -0.009 0.000 2.447 179 S HA -0.194 4.277 4.470 0.001 0.000 0.233 179 S C 1.566 176.167 174.600 0.002 0.000 1.006 179 S CA 0.704 58.903 58.200 -0.002 0.000 0.957 179 S CB -0.209 62.991 63.200 -0.001 0.000 0.773 179 S HN 0.558 nan 8.310 nan 0.000 0.507 180 Q N 0.790 120.591 119.800 0.001 0.000 2.204 180 Q HA 0.306 4.647 4.340 0.001 0.000 0.209 180 Q C -0.590 175.431 176.000 0.036 0.000 0.861 180 Q CA -0.413 55.398 55.803 0.015 0.000 0.971 180 Q CB 0.117 28.862 28.738 0.012 0.000 1.095 180 Q HN 0.403 nan 8.270 nan 0.000 0.486 181 N N 1.985 120.697 118.700 0.019 0.000 2.740 181 N HA -0.174 4.567 4.740 0.001 0.000 0.248 181 N C -1.171 174.351 175.510 0.020 0.000 1.062 181 N CA 1.012 54.079 53.050 0.029 0.000 0.704 181 N CB -1.004 37.551 38.487 0.113 0.000 0.968 181 N HN 0.501 nan 8.380 nan 0.000 0.547 182 Q N -0.260 119.519 119.800 -0.035 0.000 2.363 182 Q HA 0.389 4.730 4.340 0.001 0.000 0.265 182 Q C -2.516 173.401 176.000 -0.137 0.000 1.032 182 Q CA -1.521 54.275 55.803 -0.013 0.000 0.746 182 Q CB 1.877 30.638 28.738 0.039 0.000 1.237 182 Q HN 0.048 nan 8.270 nan 0.000 0.475 183 P HA -0.000 nan 4.420 nan 0.000 0.269 183 P C -0.837 176.375 177.300 -0.147 0.000 1.215 183 P CA -0.109 62.831 63.100 -0.268 0.000 0.780 183 P CB 0.755 32.218 31.700 -0.395 0.000 0.898 184 V N 3.173 123.001 119.914 -0.143 0.000 2.459 184 V HA 0.223 4.344 4.120 0.001 0.000 0.295 184 V C -0.450 175.583 176.094 -0.102 0.000 1.029 184 V CA -0.666 61.561 62.300 -0.121 0.000 0.874 184 V CB 1.054 32.782 31.823 -0.158 0.000 0.985 184 V HN 0.411 nan 8.190 nan 0.000 0.438 185 Y N 5.432 125.621 120.300 -0.185 0.000 2.359 185 Y HA 0.500 5.051 4.550 0.001 0.000 0.334 185 Y C -0.939 174.829 175.900 -0.219 0.000 1.058 185 Y CA -0.047 57.934 58.100 -0.199 0.000 1.244 185 Y CB 0.468 38.810 38.460 -0.196 0.000 1.187 185 Y HN 0.641 nan 8.280 nan 0.000 0.510 186 Y N 5.595 125.274 120.300 -1.035 0.000 2.545 186 Y HA 0.474 5.025 4.550 0.001 0.000 0.348 186 Y C -1.208 173.959 175.900 -1.220 0.000 1.002 186 Y CA -0.679 56.834 58.100 -0.978 0.000 1.039 186 Y CB 1.724 39.543 38.460 -1.068 0.000 1.271 186 Y HN 0.711 nan 8.280 nan 0.000 0.467 187 Q N 2.261 121.601 119.800 -0.766 0.000 2.578 187 Q HA 0.698 5.038 4.340 0.001 0.000 0.284 187 Q C -1.744 174.179 176.000 -0.129 0.000 0.960 187 Q CA -1.217 54.353 55.803 -0.389 0.000 0.809 187 Q CB 1.921 30.504 28.738 -0.257 0.000 1.462 187 Q HN 0.864 nan 8.270 nan 0.000 0.392 188 G N 0.277 109.149 108.800 0.121 0.000 2.537 188 G HA2 0.639 4.600 3.960 0.001 0.000 0.323 188 G HA3 0.639 4.600 3.960 0.001 0.000 0.323 188 G C -1.196 173.814 174.900 0.183 0.000 1.207 188 G CA -0.797 44.412 45.100 0.181 0.000 0.976 188 G HN 0.386 nan 8.290 nan 0.000 0.487 189 V N -0.079 119.972 119.914 0.229 0.000 2.513 189 V HA 0.817 4.938 4.120 0.001 0.000 0.299 189 V C 0.782 177.024 176.094 0.246 0.000 1.035 189 V CA 0.074 62.473 62.300 0.165 0.000 0.889 189 V CB 1.430 33.307 31.823 0.090 0.000 0.988 189 V HN 1.075 nan 8.190 nan 0.000 0.440 190 G N 2.437 111.334 108.800 0.162 0.000 3.013 190 G HA2 0.470 4.431 3.960 0.001 0.000 0.278 190 G HA3 0.470 4.431 3.960 0.001 0.000 0.278 190 G C 0.210 175.166 174.900 0.093 0.000 1.353 190 G CA -0.562 44.681 45.100 0.239 0.000 1.043 190 G HN 0.601 nan 8.290 nan 0.000 0.523 191 K N -0.888 119.579 120.400 0.112 0.000 2.148 191 K HA -0.064 4.257 4.320 0.001 0.000 0.204 191 K C 2.268 178.892 176.600 0.040 0.000 1.050 191 K CA 1.481 57.800 56.287 0.053 0.000 0.942 191 K CB -0.106 32.431 32.500 0.062 0.000 0.724 191 K HN 0.325 nan 8.250 nan 0.000 0.446 192 V N -2.556 117.399 119.914 0.068 0.000 3.623 192 V HA 0.296 4.417 4.120 0.001 0.000 0.271 192 V C 0.619 176.679 176.094 -0.056 0.000 1.248 192 V CA 0.503 62.825 62.300 0.037 0.000 1.156 192 V CB -0.563 31.322 31.823 0.104 0.000 0.870 192 V HN 0.374 nan 8.190 nan 0.000 0.453 193 G N -0.805 107.918 108.800 -0.127 0.000 2.316 193 G HA2 0.317 4.277 3.960 0.001 0.000 0.349 193 G HA3 0.317 4.277 3.960 0.001 0.000 0.349 193 G C -0.023 174.698 174.900 -0.298 0.000 1.274 193 G CA -0.372 44.626 45.100 -0.171 0.000 1.018 193 G HN 1.195 nan 8.290 nan 0.000 0.486 194 G N -0.556 108.120 108.800 -0.208 0.000 2.406 194 G HA2 0.514 4.475 3.960 0.001 0.000 0.251 194 G HA3 0.514 4.475 3.960 0.001 0.000 0.251 194 G C -0.460 174.297 174.900 -0.239 0.000 1.271 194 G CA -0.208 44.795 45.100 -0.161 0.000 0.859 194 G HN 0.673 nan 8.290 nan 0.000 0.540 195 H N 1.330 120.461 119.070 0.101 0.000 2.690 195 H HA 0.486 5.042 4.556 0.001 0.000 0.280 195 H C 0.387 175.805 175.328 0.150 0.000 1.138 195 H CA -0.304 55.838 56.048 0.156 0.000 1.241 195 H CB 1.119 31.004 29.762 0.205 0.000 1.394 195 H HN 0.648 nan 8.280 nan 0.000 0.489 196 A N 3.870 126.782 122.820 0.152 0.000 2.279 196 A HA 0.743 5.064 4.320 0.001 0.000 0.303 196 A C -0.586 177.046 177.584 0.080 0.000 1.108 196 A CA -0.388 51.583 52.037 -0.111 0.000 0.830 196 A CB 0.542 19.394 19.000 -0.246 0.000 1.106 196 A HN 0.607 nan 8.150 nan 0.000 0.493 197 F N -1.526 118.279 119.950 -0.242 0.000 2.831 197 F HA 0.677 5.204 4.527 0.001 0.000 0.318 197 F C -1.290 174.309 175.800 -0.335 0.000 1.174 197 F CA -1.288 56.563 58.000 -0.248 0.000 0.918 197 F CB 0.985 39.783 39.000 -0.336 0.000 1.364 197 F HN 0.336 nan 8.300 nan 0.000 0.475 198 V N 2.457 122.344 119.914 -0.046 0.000 2.448 198 V HA 0.462 4.583 4.120 0.001 0.000 0.295 198 V C -0.219 175.812 176.094 -0.106 0.000 1.025 198 V CA -0.678 61.539 62.300 -0.137 0.000 0.859 198 V CB 1.595 33.334 31.823 -0.139 0.000 0.988 198 V HN 0.634 nan 8.190 nan 0.000 0.431 199 I N 5.053 125.543 120.570 -0.134 0.000 2.331 199 I HA 0.392 4.562 4.170 0.001 0.000 0.292 199 I C -0.024 176.032 176.117 -0.102 0.000 0.998 199 I CA -0.040 61.190 61.300 -0.117 0.000 1.267 199 I CB 1.531 39.421 38.000 -0.183 0.000 1.386 199 I HN 0.839 nan 8.210 nan 0.000 0.476 200 D N 3.940 124.310 120.400 -0.050 0.000 2.594 200 D HA 0.281 4.922 4.640 0.001 0.000 0.256 200 D C -0.055 176.218 176.300 -0.045 0.000 1.393 200 D CA -0.176 53.768 54.000 -0.095 0.000 0.797 200 D CB 0.775 41.484 40.800 -0.153 0.000 1.110 200 D HN 0.580 nan 8.370 nan 0.000 0.495 201 G N -0.793 108.042 108.800 0.058 0.000 2.559 201 G HA2 0.680 4.641 3.960 0.001 0.000 0.291 201 G HA3 0.680 4.641 3.960 0.001 0.000 0.291 201 G C -1.935 173.078 174.900 0.188 0.000 1.424 201 G CA -0.309 44.843 45.100 0.087 0.000 0.786 201 G HN 0.516 nan 8.290 nan 0.000 0.485 202 A N -0.404 122.527 122.820 0.185 0.000 2.549 202 A HA 0.698 5.019 4.320 0.001 0.000 0.297 202 A C -0.239 177.420 177.584 0.125 0.000 1.061 202 A CA 0.223 52.302 52.037 0.069 0.000 0.690 202 A CB 1.871 20.799 19.000 -0.121 0.000 1.287 202 A HN 0.978 nan 8.150 nan 0.000 0.402 203 D N 0.298 120.697 120.400 -0.002 0.000 2.369 203 D HA 0.300 4.941 4.640 0.001 0.000 0.211 203 D C 1.127 177.334 176.300 -0.155 0.000 1.077 203 D CA 0.951 54.822 54.000 -0.214 0.000 0.842 203 D CB 0.209 40.625 40.800 -0.640 0.000 0.947 203 D HN 1.795 nan 8.370 nan 0.000 0.509 204 G N 1.319 110.053 108.800 -0.110 0.000 2.212 204 G HA2 -0.367 3.594 3.960 0.001 0.000 0.266 204 G HA3 -0.367 3.594 3.960 0.001 0.000 0.266 204 G C 1.045 175.910 174.900 -0.058 0.000 0.978 204 G CA 0.241 45.292 45.100 -0.083 0.000 0.632 204 G HN 0.465 nan 8.290 nan 0.000 0.537 205 R N -0.258 120.224 120.500 -0.029 0.000 2.586 205 R HA 0.336 4.677 4.340 0.001 0.000 0.336 205 R C 1.012 177.374 176.300 0.103 0.000 1.060 205 R CA 0.117 56.253 56.100 0.059 0.000 1.079 205 R CB 0.117 30.475 30.300 0.095 0.000 1.317 205 R HN 0.279 nan 8.270 nan 0.000 0.568 206 N N -0.697 117.975 118.700 -0.047 0.000 2.925 206 N HA -0.169 4.571 4.740 0.001 0.000 0.244 206 N C -1.187 174.154 175.510 -0.282 0.000 1.000 206 N CA 0.941 53.890 53.050 -0.168 0.000 0.895 206 N CB -1.177 37.235 38.487 -0.125 0.000 1.119 206 N HN 0.115 nan 8.380 nan 0.000 0.569 207 F N 0.004 119.836 119.950 -0.196 0.000 2.422 207 F HA 0.551 5.079 4.527 0.001 0.000 0.333 207 F C 0.318 176.046 175.800 -0.120 0.000 1.095 207 F CA -0.504 57.477 58.000 -0.030 0.000 1.038 207 F CB 0.829 39.848 39.000 0.032 0.000 1.156 207 F HN -0.151 nan 8.300 nan 0.000 0.483 208 Y N 1.206 121.716 120.300 0.351 0.000 2.393 208 Y HA 0.257 4.808 4.550 0.001 0.000 0.341 208 Y C 0.220 176.224 175.900 0.174 0.000 0.988 208 Y CA -0.859 57.377 58.100 0.228 0.000 1.078 208 Y CB 0.978 39.460 38.460 0.037 0.000 1.203 208 Y HN 0.481 nan 8.280 nan 0.000 0.453 209 H N 3.164 122.271 119.070 0.063 0.000 2.722 209 H HA 0.417 4.974 4.556 0.001 0.000 0.328 209 H C -1.228 173.977 175.328 -0.204 0.000 1.067 209 H CA 0.163 56.009 56.048 -0.337 0.000 1.447 209 H CB 0.791 30.197 29.762 -0.593 0.000 1.469 209 H HN 0.477 nan 8.280 nan 0.000 0.544 210 V N 5.936 125.375 119.914 -0.791 0.000 2.604 210 V HA 0.117 4.238 4.120 0.001 0.000 0.305 210 V C 0.237 175.829 176.094 -0.836 0.000 1.043 210 V CA -1.035 60.791 62.300 -0.789 0.000 0.888 210 V CB 1.794 32.825 31.823 -1.318 0.000 0.995 210 V HN 0.743 nan 8.190 nan 0.000 0.429 211 N N 2.654 121.027 118.700 -0.545 0.000 2.518 211 N HA 0.247 4.988 4.740 0.001 0.000 0.254 211 N C -0.055 175.307 175.510 -0.248 0.000 0.979 211 N CA -0.541 52.347 53.050 -0.270 0.000 0.930 211 N CB 1.204 39.624 38.487 -0.112 0.000 1.152 211 N HN 0.707 nan 8.380 nan 0.000 0.505 212 W N 2.463 123.752 121.300 -0.017 0.000 2.937 212 W HA 0.237 4.898 4.660 0.001 0.000 0.245 212 W C 1.618 178.133 176.519 -0.008 0.000 1.306 212 W CA 0.147 57.512 57.345 0.034 0.000 1.470 212 W CB 0.273 29.796 29.460 0.104 0.000 1.132 212 W HN 0.780 nan 8.180 nan 0.000 0.675 213 G N -0.765 108.101 108.800 0.110 0.000 2.182 213 G HA2 -0.323 3.638 3.960 0.001 0.000 0.248 213 G HA3 -0.323 3.638 3.960 0.001 0.000 0.248 213 G C -0.195 174.485 174.900 -0.365 0.000 1.042 213 G CA -0.023 44.995 45.100 -0.136 0.000 0.775 213 G HN 0.476 nan 8.290 nan 0.000 0.501 214 W N -0.413 120.966 121.300 0.132 0.000 2.357 214 W HA 0.480 5.140 4.660 0.001 0.000 0.386 214 W C 1.472 178.055 176.519 0.106 0.000 0.889 214 W CA -0.195 57.208 57.345 0.096 0.000 2.425 214 W CB 0.713 30.223 29.460 0.084 0.000 1.244 214 W HN 1.088 nan 8.180 nan 0.000 0.646 215 G N 0.180 109.126 108.800 0.244 0.000 2.179 215 G HA2 -0.135 3.826 3.960 0.001 0.000 0.260 215 G HA3 -0.135 3.826 3.960 0.001 0.000 0.260 215 G C 1.016 176.055 174.900 0.231 0.000 0.977 215 G CA 0.533 45.783 45.100 0.250 0.000 0.641 215 G HN 1.082 nan 8.290 nan 0.000 0.533 216 G N -2.187 106.770 108.800 0.261 0.000 2.797 216 G HA2 0.162 4.123 3.960 0.001 0.000 0.195 216 G HA3 0.162 4.123 3.960 0.001 0.000 0.195 216 G C 0.863 175.891 174.900 0.213 0.000 1.026 216 G CA 0.948 46.174 45.100 0.209 0.000 0.759 216 G HN 1.930 nan 8.290 nan 0.000 0.475 217 V N 1.784 121.821 119.914 0.206 0.000 2.694 217 V HA 0.385 4.506 4.120 0.001 0.000 0.306 217 V C 1.467 177.680 176.094 0.199 0.000 1.054 217 V CA 2.349 64.743 62.300 0.155 0.000 1.161 217 V CB 0.914 32.792 31.823 0.093 0.000 0.916 217 V HN 1.590 nan 8.190 nan 0.000 0.490 218 S N 2.254 118.051 115.700 0.162 0.000 2.929 218 S HA -0.180 4.291 4.470 0.001 0.000 0.271 218 S C 0.155 175.084 174.600 0.548 0.000 1.295 218 S CA 1.245 59.573 58.200 0.213 0.000 1.277 218 S CB -1.507 61.615 63.200 -0.130 0.000 1.557 218 S HN 1.024 nan 8.310 nan 0.000 0.666 219 D N 1.137 121.812 120.400 0.457 0.000 2.443 219 D HA 0.569 5.210 4.640 0.001 0.000 0.239 219 D C 0.844 177.266 176.300 0.203 0.000 1.136 219 D CA 1.661 55.845 54.000 0.306 0.000 0.879 219 D CB 0.808 41.725 40.800 0.196 0.000 1.195 219 D HN 0.594 nan 8.370 nan 0.000 0.443 220 G N -0.029 108.755 108.800 -0.026 0.000 2.360 220 G HA2 0.281 4.241 3.960 0.001 0.000 0.276 220 G HA3 0.281 4.241 3.960 0.001 0.000 0.276 220 G C -1.641 173.033 174.900 -0.376 0.000 1.256 220 G CA -0.942 44.074 45.100 -0.140 0.000 0.890 220 G HN 0.257 nan 8.290 nan 0.000 0.486 221 F N 0.271 120.094 119.950 -0.212 0.000 2.420 221 F HA 0.800 5.328 4.527 0.001 0.000 0.342 221 F C -0.343 175.288 175.800 -0.282 0.000 1.113 221 F CA -0.241 57.703 58.000 -0.093 0.000 1.059 221 F CB 1.672 40.621 39.000 -0.085 0.000 1.128 221 F HN 0.221 nan 8.300 nan 0.000 0.475 222 F N 1.281 121.467 119.950 0.394 0.000 2.588 222 F HA 0.545 5.073 4.527 0.001 0.000 0.310 222 F C 0.014 175.964 175.800 0.248 0.000 1.082 222 F CA -1.258 56.949 58.000 0.345 0.000 0.929 222 F CB 1.681 40.762 39.000 0.136 0.000 1.254 222 F HN 0.245 nan 8.300 nan 0.000 0.455 223 R N 2.093 122.727 120.500 0.223 0.000 2.539 223 R HA 0.330 4.671 4.340 0.001 0.000 0.275 223 R C 0.929 177.312 176.300 0.139 0.000 1.077 223 R CA -0.499 55.583 56.100 -0.029 0.000 1.097 223 R CB 0.692 30.864 30.300 -0.213 0.000 1.018 223 R HN 0.743 nan 8.270 nan 0.000 0.483 224 L N 0.919 122.221 121.223 0.133 0.000 2.275 224 L HA -0.111 4.230 4.340 0.001 0.000 0.215 224 L C 0.119 177.059 176.870 0.116 0.000 1.119 224 L CA 1.074 55.972 54.840 0.097 0.000 0.790 224 L CB -0.660 41.452 42.059 0.087 0.000 0.919 224 L HN 0.800 nan 8.230 nan 0.000 0.443 225 D N -3.678 116.776 120.400 0.090 0.000 2.694 225 D HA 0.321 4.962 4.640 0.001 0.000 0.260 225 D C -0.457 175.877 176.300 0.057 0.000 1.250 225 D CA -0.263 53.786 54.000 0.081 0.000 0.763 225 D CB 1.195 42.030 40.800 0.058 0.000 1.311 225 D HN -0.148 nan 8.370 nan 0.000 0.420 226 A N 0.438 123.297 122.820 0.066 0.000 2.545 226 A HA 0.341 4.662 4.320 0.001 0.000 0.277 226 A C -0.220 177.389 177.584 0.043 0.000 1.301 226 A CA -0.311 51.757 52.037 0.052 0.000 0.935 226 A CB -0.225 18.816 19.000 0.069 0.000 1.093 226 A HN 0.400 nan 8.150 nan 0.000 0.519 227 L N 1.289 122.537 121.223 0.040 0.000 2.416 227 L HA 0.154 4.495 4.340 0.001 0.000 0.272 227 L C 0.355 177.240 176.870 0.025 0.000 1.161 227 L CA -0.004 54.857 54.840 0.034 0.000 0.845 227 L CB 0.041 42.117 42.059 0.029 0.000 1.119 227 L HN 0.395 nan 8.230 nan 0.000 0.464 228 N N 4.731 123.445 118.700 0.024 0.000 2.408 228 N HA 0.209 4.950 4.740 0.001 0.000 0.257 228 N C -2.124 173.397 175.510 0.019 0.000 1.064 228 N CA -0.963 52.099 53.050 0.020 0.000 0.952 228 N CB 0.693 39.191 38.487 0.019 0.000 1.093 228 N HN 0.386 nan 8.380 nan 0.000 0.490 241 F N 3.243 123.142 119.950 -0.084 0.000 2.608 241 F HA 0.231 4.759 4.527 0.001 0.000 0.380 241 F C 1.298 177.000 175.800 -0.162 0.000 1.083 241 F CA -0.079 57.836 58.000 -0.141 0.000 1.266 241 F CB 1.021 39.953 39.000 -0.112 0.000 1.076 241 F HN 0.524 nan 8.300 nan 0.000 0.574 242 N N 3.702 121.855 118.700 -0.912 0.000 2.235 242 N HA 0.125 4.865 4.740 0.001 0.000 0.231 242 N C 1.071 176.018 175.510 -0.939 0.000 1.177 242 N CA 0.378 52.990 53.050 -0.729 0.000 0.874 242 N CB 0.019 38.196 38.487 -0.518 0.000 1.097 242 N HN 0.892 nan 8.380 nan 0.000 0.518 243 G N 0.882 108.600 108.800 -1.802 0.000 2.212 243 G HA2 -0.392 3.569 3.960 0.001 0.000 0.267 243 G HA3 -0.392 3.569 3.960 0.001 0.000 0.267 243 G C 0.002 174.598 174.900 -0.506 0.000 1.002 243 G CA 0.665 45.141 45.100 -1.039 0.000 0.729 243 G HN 0.516 nan 8.290 nan 0.000 0.517 244 Y N -2.284 117.764 120.300 -0.419 0.000 4.236 244 Y HA -0.284 4.266 4.550 0.001 0.000 0.220 244 Y C 1.407 177.182 175.900 -0.208 0.000 1.115 244 Y CA 1.108 59.071 58.100 -0.227 0.000 1.811 244 Y CB -2.217 36.184 38.460 -0.098 0.000 1.581 244 Y HN 0.692 nan 8.280 nan 0.000 0.643 245 Q N 1.062 120.736 119.800 -0.210 0.000 2.386 245 Q HA 0.345 4.686 4.340 0.001 0.000 0.282 245 Q C 0.525 176.347 176.000 -0.296 0.000 1.050 245 Q CA 0.724 56.383 55.803 -0.239 0.000 0.918 245 Q CB 0.862 29.465 28.738 -0.225 0.000 1.266 245 Q HN 0.476 nan 8.270 nan 0.000 0.423 246 S N -0.271 115.247 115.700 -0.302 0.000 2.638 246 S HA 0.914 5.385 4.470 0.001 0.000 0.274 246 S C -1.357 173.073 174.600 -0.283 0.000 1.157 246 S CA -0.606 57.505 58.200 -0.148 0.000 0.826 246 S CB 2.005 65.171 63.200 -0.057 0.000 1.139 246 S HN 0.761 nan 8.310 nan 0.000 0.474 247 A N 0.180 122.943 122.820 -0.095 0.000 2.593 247 A HA 0.844 5.165 4.320 0.001 0.000 0.290 247 A C -1.570 175.972 177.584 -0.071 0.000 1.126 247 A CA -0.817 51.113 52.037 -0.179 0.000 0.695 247 A CB 1.550 20.355 19.000 -0.326 0.000 1.290 247 A HN 1.267 nan 8.150 nan 0.000 0.414 248 V N 1.400 121.301 119.914 -0.022 0.000 2.407 248 V HA 0.588 4.709 4.120 0.001 0.000 0.291 248 V C 0.012 175.996 176.094 -0.183 0.000 1.018 248 V CA -0.260 61.961 62.300 -0.132 0.000 0.842 248 V CB 1.089 32.810 31.823 -0.170 0.000 0.996 248 V HN 1.258 nan 8.190 nan 0.000 0.426 249 V N 1.775 121.498 119.914 -0.318 0.000 3.204 249 V HA 1.040 5.161 4.120 0.001 0.000 0.316 249 V C 0.955 176.918 176.094 -0.217 0.000 1.160 249 V CA -0.068 62.066 62.300 -0.277 0.000 1.044 249 V CB 1.308 32.934 31.823 -0.328 0.000 1.136 249 V HN 1.527 nan 8.190 nan 0.000 0.455 250 G N 0.466 109.207 108.800 -0.097 0.000 2.143 250 G HA2 -0.206 3.755 3.960 0.001 0.000 0.248 250 G HA3 -0.206 3.755 3.960 0.001 0.000 0.248 250 G C -0.104 174.792 174.900 -0.007 0.000 0.991 250 G CA 0.335 45.436 45.100 0.002 0.000 0.689 250 G HN 1.041 nan 8.290 nan 0.000 0.522 251 I N 1.187 121.733 120.570 -0.039 0.000 2.421 251 I HA 0.425 4.596 4.170 0.001 0.000 0.291 251 I C 0.653 176.718 176.117 -0.087 0.000 1.089 251 I CA 0.376 61.653 61.300 -0.039 0.000 1.354 251 I CB 0.445 38.398 38.000 -0.078 0.000 1.413 251 I HN 0.443 nan 8.210 nan 0.000 0.513 252 K N 5.828 126.193 120.400 -0.059 0.000 2.625 252 K HA 0.585 4.906 4.320 0.001 0.000 0.284 252 K C -3.288 173.114 176.600 -0.330 0.000 0.984 252 K CA -1.608 54.472 56.287 -0.344 0.000 0.865 252 K CB 1.258 33.624 32.500 -0.223 0.000 1.468 252 K HN -0.028 nan 8.250 nan 0.000 0.407 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 62.453 63.100 -1.078 0.000 0.800 253 P CB 0.000 30.796 31.700 -1.506 0.000 0.726