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 1wxx_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIQVNAKGAA RLLSRHLWVF RRDVVSGPET PGLYPVYWGR RFLALALYNP DATA SEQUENCE HTDLAVRAYR FAPAEDPVAA LLENLAQALA RREAVLRQDP EGGYRLVHAE DATA SEQUENCE GDLLPGLVVD YYAGHAVVQA TAHAWEGLLP QVAEALRPHV QSVLAKNDAR DATA SEQUENCE TRELEGLPLY VRPLLGEVPE RVQVQEGRVR YLVDLRAGQK TGAYLDQREN DATA SEQUENCE RLYXERFRGE RALDVFSYAG GFALHLALGF REVVAVDSSA EALRRAEENA DATA SEQUENCE RLNGLGNVRV LEANAFDLLR RLEKEGERFD LVVLDPPAFA KGKKDVERAY DATA SEQUENCE RAYKEVNLRA IKLLKEGGIL ATASCSHHXT EPLFYAXVAE AAQDAHRLLR DATA SEQUENCE VVEKRGQPFD HPVLLNHPET HYLKFAVFQV L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.198 176.300 -0.170 0.000 0.893 2 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 2 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 3 I N 2.375 122.877 120.570 -0.114 0.000 2.359 3 I HA 0.260 4.429 4.170 -0.002 0.000 0.294 3 I C -0.267 175.831 176.117 -0.032 0.000 0.987 3 I CA -0.758 60.406 61.300 -0.228 0.000 1.225 3 I CB 1.606 39.402 38.000 -0.339 0.000 1.366 3 I HN 0.197 nan 8.210 nan 0.000 0.466 4 Q N 6.272 126.056 119.800 -0.027 0.000 2.322 4 Q HA 0.489 4.828 4.340 -0.002 0.000 0.265 4 Q C -0.547 175.515 176.000 0.102 0.000 0.985 4 Q CA -0.610 55.237 55.803 0.073 0.000 0.849 4 Q CB 2.749 31.514 28.738 0.045 0.000 1.274 4 Q HN 0.588 nan 8.270 nan 0.000 0.449 5 V N 0.105 120.122 119.914 0.172 0.000 2.975 5 V HA 0.623 4.741 4.120 -0.002 0.000 0.318 5 V C 0.126 176.360 176.094 0.233 0.000 1.077 5 V CA -1.042 61.350 62.300 0.152 0.000 1.000 5 V CB 1.575 33.456 31.823 0.096 0.000 1.066 5 V HN 0.811 nan 8.190 nan 0.000 0.452 6 N N 1.757 120.526 118.700 0.115 0.000 2.431 6 N HA 0.473 5.212 4.740 -0.002 0.000 0.289 6 N C 1.016 176.307 175.510 -0.365 0.000 1.277 6 N CA -0.011 53.087 53.050 0.079 0.000 0.972 6 N CB 0.417 38.937 38.487 0.056 0.000 1.143 6 N HN 0.938 nan 8.380 nan 0.000 0.578 7 A N -0.590 121.860 122.820 -0.616 0.000 1.933 7 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 7 A C 2.069 179.344 177.584 -0.515 0.000 1.175 7 A CA 1.808 53.261 52.037 -0.973 0.000 0.628 7 A CB -0.878 17.800 19.000 -0.535 0.000 0.814 7 A HN 0.813 nan 8.150 nan 0.000 0.444 8 K N -0.660 119.581 120.400 -0.265 0.000 2.026 8 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 8 K C 2.037 178.561 176.600 -0.128 0.000 1.048 8 K CA 1.508 57.705 56.287 -0.150 0.000 0.929 8 K CB -0.574 31.885 32.500 -0.068 0.000 0.713 8 K HN 0.363 nan 8.250 nan 0.000 0.439 9 G N 0.135 108.873 108.800 -0.104 0.000 2.422 9 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.218 9 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.218 9 G C 1.538 176.386 174.900 -0.086 0.000 1.146 9 G CA 0.858 45.935 45.100 -0.039 0.000 0.769 9 G HN 0.450 nan 8.290 nan 0.000 0.547 10 A N 1.297 123.973 122.820 -0.241 0.000 1.877 10 A HA 0.273 4.592 4.320 -0.002 0.000 0.216 10 A C 2.827 180.290 177.584 -0.202 0.000 1.186 10 A CA 2.235 54.102 52.037 -0.283 0.000 0.620 10 A CB -0.854 17.675 19.000 -0.786 0.000 0.822 10 A HN 0.776 nan 8.150 nan 0.000 0.443 11 A N -0.273 122.407 122.820 -0.233 0.000 1.933 11 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 11 A C 2.237 179.781 177.584 -0.067 0.000 1.175 11 A CA 1.558 53.512 52.037 -0.139 0.000 0.628 11 A CB -0.445 18.474 19.000 -0.136 0.000 0.814 11 A HN 0.572 nan 8.150 nan 0.000 0.444 12 R N -0.604 119.872 120.500 -0.040 0.000 2.066 12 R HA -0.015 4.323 4.340 -0.002 0.000 0.232 12 R C 2.024 178.372 176.300 0.080 0.000 1.131 12 R CA 1.511 57.626 56.100 0.025 0.000 0.955 12 R CB -0.515 29.814 30.300 0.048 0.000 0.851 12 R HN 0.495 nan 8.270 nan 0.000 0.432 13 L N 0.632 121.909 121.223 0.089 0.000 2.141 13 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 13 L C 2.329 179.220 176.870 0.034 0.000 1.094 13 L CA 0.945 55.888 54.840 0.172 0.000 0.763 13 L CB -0.337 41.832 42.059 0.184 0.000 0.908 13 L HN 0.205 nan 8.230 nan 0.000 0.437 14 L N -0.428 120.783 121.223 -0.021 0.000 2.093 14 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 14 L C 2.686 179.486 176.870 -0.118 0.000 1.085 14 L CA 1.448 56.246 54.840 -0.069 0.000 0.755 14 L CB -0.448 41.585 42.059 -0.044 0.000 0.904 14 L HN 0.386 nan 8.230 nan 0.000 0.435 15 S N -1.131 114.521 115.700 -0.080 0.000 2.607 15 S HA -0.058 4.411 4.470 -0.002 0.000 0.224 15 S C 0.927 175.456 174.600 -0.118 0.000 0.969 15 S CA -0.208 57.947 58.200 -0.075 0.000 0.927 15 S CB 0.063 63.248 63.200 -0.024 0.000 0.772 15 S HN 0.384 nan 8.310 nan 0.000 0.533 16 R N 0.526 120.901 120.500 -0.209 0.000 3.762 16 R HA -0.132 4.207 4.340 -0.002 0.000 0.328 16 R C -0.260 176.019 176.300 -0.035 0.000 1.164 16 R CA 0.853 56.735 56.100 -0.365 0.000 0.861 16 R CB -3.190 26.834 30.300 -0.460 0.000 1.408 16 R HN 0.806 nan 8.270 nan 0.000 0.502 17 H N 0.999 120.079 119.070 0.016 0.000 2.551 17 H HA 0.209 4.764 4.556 -0.002 0.000 0.358 17 H C 1.312 176.782 175.328 0.238 0.000 1.151 17 H CA 0.241 56.325 56.048 0.060 0.000 1.374 17 H CB 0.758 30.498 29.762 -0.037 0.000 1.473 17 H HN 0.098 nan 8.280 nan 0.000 0.574 18 L N 2.134 123.453 121.223 0.160 0.000 2.585 18 L HA 0.076 4.415 4.340 -0.002 0.000 0.226 18 L C -0.044 177.116 176.870 0.485 0.000 1.113 18 L CA -0.132 54.876 54.840 0.280 0.000 0.876 18 L CB 0.133 42.215 42.059 0.037 0.000 1.072 18 L HN 0.334 nan 8.230 nan 0.000 0.468 19 W N 0.506 122.102 121.300 0.493 0.000 2.573 19 W HA 0.583 5.241 4.660 -0.002 0.000 0.326 19 W C -0.619 175.946 176.519 0.077 0.000 1.049 19 W CA -1.247 56.222 57.345 0.207 0.000 1.220 19 W CB 1.280 30.829 29.460 0.149 0.000 1.373 19 W HN -0.476 nan 8.180 nan 0.000 0.507 20 V N 4.200 124.189 119.914 0.126 0.000 2.525 20 V HA 0.360 4.479 4.120 -0.002 0.000 0.299 20 V C -0.461 175.579 176.094 -0.091 0.000 1.034 20 V CA -0.975 61.383 62.300 0.098 0.000 0.863 20 V CB 1.078 32.972 31.823 0.119 0.000 0.999 20 V HN 0.220 nan 8.190 nan 0.000 0.423 21 F N 2.564 122.571 119.950 0.094 0.000 2.370 21 F HA 0.466 4.992 4.527 -0.002 0.000 0.324 21 F C 1.697 177.528 175.800 0.052 0.000 1.116 21 F CA -0.406 57.624 58.000 0.050 0.000 1.123 21 F CB 0.604 39.622 39.000 0.030 0.000 1.238 21 F HN 0.472 nan 8.300 nan 0.000 0.536 22 R N 1.337 121.952 120.500 0.192 0.000 2.133 22 R HA -0.217 4.122 4.340 -0.002 0.000 0.247 22 R C 2.154 178.530 176.300 0.126 0.000 1.151 22 R CA 2.196 58.372 56.100 0.128 0.000 0.971 22 R CB -0.197 30.156 30.300 0.089 0.000 0.866 22 R HN 0.747 nan 8.270 nan 0.000 0.447 23 R N -0.656 119.925 120.500 0.136 0.000 2.237 23 R HA -0.064 4.275 4.340 -0.002 0.000 0.219 23 R C 0.151 176.506 176.300 0.093 0.000 1.080 23 R CA 1.456 57.614 56.100 0.096 0.000 0.995 23 R CB 0.003 30.347 30.300 0.074 0.000 0.875 23 R HN 0.233 nan 8.270 nan 0.000 0.462 24 D N 1.007 121.477 120.400 0.116 0.000 2.368 24 D HA 0.128 4.767 4.640 -0.002 0.000 0.218 24 D C -0.421 175.937 176.300 0.096 0.000 1.112 24 D CA 0.037 54.093 54.000 0.094 0.000 0.834 24 D CB 0.933 41.791 40.800 0.096 0.000 0.953 24 D HN -0.036 nan 8.370 nan 0.000 0.505 25 V N 1.613 121.591 119.914 0.107 0.000 2.370 25 V HA 0.071 4.190 4.120 -0.002 0.000 0.279 25 V C 1.539 177.686 176.094 0.088 0.000 1.029 25 V CA -0.335 62.028 62.300 0.106 0.000 0.870 25 V CB 2.041 33.954 31.823 0.150 0.000 0.984 25 V HN -0.132 nan 8.190 nan 0.000 0.451 26 V N 3.567 123.530 119.914 0.081 0.000 2.407 26 V HA 0.037 4.156 4.120 -0.002 0.000 0.245 26 V C 0.887 177.005 176.094 0.040 0.000 1.041 26 V CA 1.554 63.896 62.300 0.070 0.000 1.040 26 V CB 0.159 32.036 31.823 0.090 0.000 0.671 26 V HN 0.969 nan 8.190 nan 0.000 0.455 27 S N -1.768 113.942 115.700 0.016 0.000 2.567 27 S HA 0.780 5.248 4.470 -0.002 0.000 0.270 27 S C -0.606 173.942 174.600 -0.087 0.000 1.152 27 S CA -0.048 58.140 58.200 -0.019 0.000 0.835 27 S CB 2.002 65.183 63.200 -0.032 0.000 1.115 27 S HN 0.747 nan 8.310 nan 0.000 0.459 28 G N 0.324 109.053 108.800 -0.118 0.000 2.559 28 G HA2 0.691 4.650 3.960 -0.002 0.000 0.291 28 G HA3 0.691 4.650 3.960 -0.002 0.000 0.291 28 G C -3.489 171.267 174.900 -0.241 0.000 1.424 28 G CA -0.955 43.965 45.100 -0.301 0.000 0.786 28 G HN 0.697 nan 8.290 nan 0.000 0.485 29 P HA 0.132 nan 4.420 nan 0.000 0.270 29 P C 0.733 177.993 177.300 -0.067 0.000 1.227 29 P CA -0.243 62.661 63.100 -0.326 0.000 0.788 29 P CB 0.984 32.205 31.700 -0.798 0.000 0.926 30 E N 0.279 120.453 120.200 -0.043 0.000 2.216 30 E HA -0.052 4.296 4.350 -0.002 0.000 0.192 30 E C 0.045 176.648 176.600 0.005 0.000 0.988 30 E CA 0.841 57.239 56.400 -0.002 0.000 0.834 30 E CB 0.174 29.885 29.700 0.017 0.000 0.772 30 E HN 0.601 nan 8.360 nan 0.000 0.479 31 T N -0.344 114.238 114.554 0.047 0.000 2.924 31 T HA 0.519 4.868 4.350 -0.002 0.000 0.291 31 T C -2.695 172.076 174.700 0.118 0.000 1.045 31 T CA -2.150 59.981 62.100 0.052 0.000 1.015 31 T CB 1.921 70.837 68.868 0.081 0.000 1.103 31 T HN -0.144 nan 8.240 nan 0.000 0.496 32 P HA 0.593 nan 4.420 nan 0.000 0.274 32 P C 0.286 177.661 177.300 0.126 0.000 1.237 32 P CA 0.199 63.293 63.100 -0.009 0.000 0.793 32 P CB 0.957 32.475 31.700 -0.303 0.000 0.977 33 G N 0.124 109.003 108.800 0.133 0.000 2.367 33 G HA2 0.307 4.265 3.960 -0.002 0.000 0.272 33 G HA3 0.307 4.265 3.960 -0.002 0.000 0.272 33 G C -1.986 172.712 174.900 -0.336 0.000 1.271 33 G CA -0.787 44.211 45.100 -0.171 0.000 0.893 33 G HN 0.434 nan 8.290 nan 0.000 0.485 34 L N 0.745 121.595 121.223 -0.621 0.000 2.305 34 L HA 0.734 5.072 4.340 -0.002 0.000 0.284 34 L C -1.156 175.368 176.870 -0.576 0.000 1.013 34 L CA -0.684 53.939 54.840 -0.362 0.000 0.819 34 L CB 1.267 43.212 42.059 -0.190 0.000 1.227 34 L HN 0.550 nan 8.230 nan 0.000 0.417 35 Y N 2.793 123.145 120.300 0.087 0.000 2.588 35 Y HA 0.520 5.069 4.550 -0.002 0.000 0.343 35 Y C -2.437 173.480 175.900 0.028 0.000 1.065 35 Y CA -2.492 55.634 58.100 0.043 0.000 1.038 35 Y CB 1.768 40.212 38.460 -0.028 0.000 1.297 35 Y HN 0.371 nan 8.280 nan 0.000 0.467 36 P HA 0.275 nan 4.420 nan 0.000 0.278 36 P C -1.024 176.321 177.300 0.074 0.000 1.238 36 P CA -0.236 62.978 63.100 0.191 0.000 0.794 36 P CB 1.896 33.867 31.700 0.451 0.000 0.955 37 V N 3.575 123.346 119.914 -0.238 0.000 2.459 37 V HA 0.380 4.499 4.120 -0.002 0.000 0.295 37 V C -0.509 175.390 176.094 -0.326 0.000 1.029 37 V CA -0.345 61.849 62.300 -0.177 0.000 0.874 37 V CB 0.832 32.540 31.823 -0.191 0.000 0.985 37 V HN 0.452 nan 8.190 nan 0.000 0.438 38 Y N 1.834 122.093 120.300 -0.069 0.000 2.536 38 Y HA 0.463 5.012 4.550 -0.002 0.000 0.347 38 Y C -0.375 175.612 175.900 0.145 0.000 1.000 38 Y CA -0.984 57.124 58.100 0.014 0.000 1.051 38 Y CB 2.166 40.643 38.460 0.029 0.000 1.259 38 Y HN 0.762 nan 8.280 nan 0.000 0.468 39 W N 4.299 125.674 121.300 0.125 0.000 2.363 39 W HA 0.460 5.118 4.660 -0.002 0.000 0.314 39 W C 0.172 176.754 176.519 0.105 0.000 0.994 39 W CA -0.240 57.152 57.345 0.077 0.000 1.449 39 W CB 0.600 30.085 29.460 0.042 0.000 1.248 39 W HN 0.884 nan 8.180 nan 0.000 0.409 40 G N 4.609 113.300 108.800 -0.182 0.000 2.536 40 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.280 40 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.280 40 G C 0.762 175.607 174.900 -0.091 0.000 1.152 40 G CA 0.273 45.176 45.100 -0.328 0.000 0.970 40 G HN 0.540 nan 8.290 nan 0.000 0.549 41 R N 1.208 121.660 120.500 -0.081 0.000 2.359 41 R HA 0.155 4.494 4.340 -0.002 0.000 0.231 41 R C 1.300 177.753 176.300 0.254 0.000 0.913 41 R CA 0.132 56.252 56.100 0.034 0.000 1.075 41 R CB 0.071 30.357 30.300 -0.024 0.000 1.087 41 R HN 0.500 nan 8.270 nan 0.000 0.515 42 R N 0.896 121.544 120.500 0.246 0.000 2.202 42 R HA 0.102 4.441 4.340 -0.002 0.000 0.334 42 R C -0.834 175.596 176.300 0.217 0.000 1.036 42 R CA -0.402 55.850 56.100 0.253 0.000 0.878 42 R CB 0.280 30.684 30.300 0.174 0.000 1.067 42 R HN -0.179 nan 8.270 nan 0.000 0.457 43 F N 5.411 125.309 119.950 -0.087 0.000 2.529 43 F HA 0.068 4.594 4.527 -0.002 0.000 0.365 43 F C 0.106 175.766 175.800 -0.233 0.000 1.102 43 F CA 0.301 57.960 58.000 -0.569 0.000 1.271 43 F CB 0.649 39.393 39.000 -0.426 0.000 1.120 43 F HN 0.565 nan 8.300 nan 0.000 0.579 44 L N 4.375 124.956 121.223 -1.071 0.000 2.600 44 L HA 0.551 4.889 4.340 -0.002 0.000 0.213 44 L C 0.434 176.875 176.870 -0.715 0.000 1.045 44 L CA 0.381 54.885 54.840 -0.560 0.000 0.863 44 L CB -0.086 41.824 42.059 -0.249 0.000 1.189 44 L HN 0.757 nan 8.230 nan 0.000 0.484 45 A N -0.429 121.611 122.820 -1.299 0.000 2.483 45 A HA 0.612 4.931 4.320 -0.002 0.000 0.294 45 A C -1.981 175.208 177.584 -0.658 0.000 1.077 45 A CA -0.537 50.993 52.037 -0.845 0.000 0.633 45 A CB 0.744 19.341 19.000 -0.671 0.000 1.318 45 A HN -0.038 nan 8.150 nan 0.000 0.455 46 L N 0.046 120.989 121.223 -0.466 0.000 2.325 46 L HA 0.823 5.161 4.340 -0.002 0.000 0.278 46 L C 0.335 176.890 176.870 -0.525 0.000 1.023 46 L CA -0.397 54.194 54.840 -0.417 0.000 0.811 46 L CB 1.759 43.452 42.059 -0.610 0.000 1.249 46 L HN 1.169 nan 8.230 nan 0.000 0.431 47 A N 2.689 125.436 122.820 -0.122 0.000 2.609 47 A HA 0.754 5.073 4.320 -0.002 0.000 0.291 47 A C -1.537 176.226 177.584 0.298 0.000 1.096 47 A CA -0.592 51.521 52.037 0.127 0.000 0.684 47 A CB 1.423 20.459 19.000 0.060 0.000 1.282 47 A HN 0.450 nan 8.150 nan 0.000 0.412 48 L N 1.204 122.586 121.223 0.264 0.000 2.349 48 L HA 0.527 4.866 4.340 -0.002 0.000 0.275 48 L C -0.518 176.484 176.870 0.220 0.000 1.115 48 L CA 0.299 55.218 54.840 0.132 0.000 0.820 48 L CB 0.733 42.811 42.059 0.031 0.000 1.135 48 L HN 0.676 nan 8.230 nan 0.000 0.445 49 Y N 3.633 123.980 120.300 0.078 0.000 2.512 49 Y HA 0.568 5.117 4.550 -0.002 0.000 0.348 49 Y C -0.808 175.125 175.900 0.055 0.000 0.990 49 Y CA -1.026 57.133 58.100 0.099 0.000 1.033 49 Y CB 1.680 40.282 38.460 0.235 0.000 1.259 49 Y HN 0.602 nan 8.280 nan 0.000 0.461 50 N N 6.546 124.764 118.700 -0.804 0.000 2.500 50 N HA 0.316 5.054 4.740 -0.002 0.000 0.291 50 N C -2.683 172.203 175.510 -1.040 0.000 1.092 50 N CA -1.959 50.683 53.050 -0.680 0.000 0.890 50 N CB 2.939 41.248 38.487 -0.297 0.000 1.466 50 N HN 0.426 nan 8.380 nan 0.000 0.507 51 P HA 0.033 nan 4.420 nan 0.000 0.242 51 P C 0.014 176.978 177.300 -0.561 0.000 1.197 51 P CA 0.790 63.448 63.100 -0.738 0.000 0.765 51 P CB 0.267 31.658 31.700 -0.516 0.000 0.936 52 H N -0.680 118.279 119.070 -0.185 0.000 2.592 52 H HA 0.214 4.769 4.556 -0.002 0.000 0.279 52 H C 0.793 176.072 175.328 -0.083 0.000 1.089 52 H CA 0.300 56.289 56.048 -0.099 0.000 1.150 52 H CB 0.232 29.950 29.762 -0.074 0.000 1.575 52 H HN 0.189 nan 8.280 nan 0.000 0.547 53 T N -2.620 111.903 114.554 -0.051 0.000 2.932 53 T HA 0.175 4.524 4.350 -0.002 0.000 0.289 53 T C 0.832 175.514 174.700 -0.030 0.000 1.039 53 T CA -0.746 61.331 62.100 -0.037 0.000 1.024 53 T CB 2.803 71.626 68.868 -0.075 0.000 1.090 53 T HN -0.130 nan 8.240 nan 0.000 0.496 54 D N -0.323 120.086 120.400 0.015 0.000 2.117 54 D HA -0.065 4.574 4.640 -0.002 0.000 0.198 54 D C 0.748 177.108 176.300 0.099 0.000 0.982 54 D CA 0.579 54.637 54.000 0.098 0.000 0.828 54 D CB -0.085 40.799 40.800 0.139 0.000 0.967 54 D HN 0.369 nan 8.370 nan 0.000 0.464 55 L N 0.897 122.065 121.223 -0.092 0.000 2.358 55 L HA 0.498 4.837 4.340 -0.002 0.000 0.274 55 L C 0.930 177.608 176.870 -0.320 0.000 1.136 55 L CA -0.283 54.283 54.840 -0.457 0.000 0.970 55 L CB -0.011 41.675 42.059 -0.622 0.000 1.314 55 L HN 0.031 nan 8.230 nan 0.000 0.427 56 A N 3.771 126.458 122.820 -0.223 0.000 1.897 56 A HA 0.135 4.454 4.320 -0.002 0.000 0.215 56 A C 0.725 178.290 177.584 -0.033 0.000 1.181 56 A CA 0.995 52.940 52.037 -0.155 0.000 0.620 56 A CB -0.011 18.983 19.000 -0.010 0.000 0.821 56 A HN 0.403 nan 8.150 nan 0.000 0.443 57 V N 0.308 120.228 119.914 0.009 0.000 2.487 57 V HA 0.446 4.565 4.120 -0.002 0.000 0.298 57 V C -0.489 175.669 176.094 0.108 0.000 1.028 57 V CA -0.649 61.729 62.300 0.130 0.000 0.860 57 V CB 1.430 33.347 31.823 0.158 0.000 0.991 57 V HN 0.419 nan 8.190 nan 0.000 0.427 58 R N 3.235 123.833 120.500 0.164 0.000 2.407 58 R HA 0.674 5.012 4.340 -0.002 0.000 0.298 58 R C -0.152 176.282 176.300 0.223 0.000 1.166 58 R CA -0.356 55.903 56.100 0.265 0.000 1.006 58 R CB 1.885 32.320 30.300 0.224 0.000 1.145 58 R HN 0.832 nan 8.270 nan 0.000 0.538 59 A N 2.023 124.933 122.820 0.151 0.000 2.407 59 A HA 0.198 4.516 4.320 -0.002 0.000 0.248 59 A C 0.062 177.633 177.584 -0.021 0.000 1.082 59 A CA -0.016 51.977 52.037 -0.075 0.000 0.785 59 A CB -0.009 18.798 19.000 -0.321 0.000 1.020 59 A HN 0.940 nan 8.150 nan 0.000 0.489 60 Y N -0.956 119.201 120.300 -0.238 0.000 2.590 60 Y HA 0.539 5.088 4.550 -0.002 0.000 0.263 60 Y C 0.203 175.996 175.900 -0.178 0.000 1.069 60 Y CA -0.702 57.313 58.100 -0.143 0.000 1.242 60 Y CB 0.515 38.949 38.460 -0.044 0.000 1.357 60 Y HN 0.442 nan 8.280 nan 0.000 0.556 61 R N 0.445 120.529 120.500 -0.694 0.000 2.626 61 R HA 0.337 4.676 4.340 -0.002 0.000 0.274 61 R C -1.872 174.063 176.300 -0.608 0.000 1.031 61 R CA -0.763 55.056 56.100 -0.470 0.000 0.898 61 R CB 1.174 31.228 30.300 -0.411 0.000 1.222 61 R HN 0.232 nan 8.270 nan 0.000 0.455 62 F N 0.289 120.233 119.950 -0.010 0.000 2.791 62 F HA 0.522 5.048 4.527 -0.002 0.000 0.308 62 F C 0.322 176.227 175.800 0.175 0.000 1.138 62 F CA -0.237 57.784 58.000 0.035 0.000 1.294 62 F CB 1.267 40.270 39.000 0.006 0.000 0.975 62 F HN 0.512 nan 8.300 nan 0.000 0.512 63 A N 0.617 123.620 122.820 0.304 0.000 2.549 63 A HA 0.727 5.046 4.320 -0.002 0.000 0.297 63 A C -2.763 174.797 177.584 -0.040 0.000 1.061 63 A CA -1.555 50.594 52.037 0.188 0.000 0.690 63 A CB 1.320 20.362 19.000 0.071 0.000 1.287 63 A HN -0.099 nan 8.150 nan 0.000 0.402 64 P HA 0.449 nan 4.420 nan 0.000 0.270 64 P C -0.393 176.751 177.300 -0.259 0.000 1.223 64 P CA 0.174 62.856 63.100 -0.696 0.000 0.785 64 P CB 1.163 32.301 31.700 -0.936 0.000 0.923 65 A N 0.725 123.444 122.820 -0.168 0.000 2.520 65 A HA 0.275 4.594 4.320 -0.002 0.000 0.298 65 A C 0.943 178.498 177.584 -0.049 0.000 1.051 65 A CA -0.535 51.457 52.037 -0.076 0.000 0.690 65 A CB 1.112 20.096 19.000 -0.027 0.000 1.281 65 A HN 0.585 nan 8.150 nan 0.000 0.402 66 E N 0.731 120.911 120.200 -0.034 0.000 2.150 66 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 66 E C -0.347 176.251 176.600 -0.003 0.000 0.985 66 E CA 1.184 57.573 56.400 -0.019 0.000 0.814 66 E CB 0.224 29.915 29.700 -0.016 0.000 0.752 66 E HN 0.573 nan 8.360 nan 0.000 0.466 67 D N -0.855 119.546 120.400 0.003 0.000 2.420 67 D HA 0.164 4.802 4.640 -0.002 0.000 0.255 67 D C -2.147 174.168 176.300 0.025 0.000 1.185 67 D CA -2.367 51.638 54.000 0.009 0.000 0.904 67 D CB 1.608 42.411 40.800 0.005 0.000 1.102 67 D HN -0.146 nan 8.370 nan 0.000 0.534 68 P HA -0.146 nan 4.420 nan 0.000 0.216 68 P C 1.579 178.917 177.300 0.063 0.000 1.153 68 P CA 0.597 63.749 63.100 0.087 0.000 0.858 68 P CB 0.555 32.289 31.700 0.058 0.000 0.789 69 V N 0.076 119.974 119.914 -0.026 0.000 2.307 69 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 69 V C 2.461 178.526 176.094 -0.048 0.000 1.045 69 V CA 2.186 64.432 62.300 -0.089 0.000 1.024 69 V CB -1.745 30.025 31.823 -0.089 0.000 0.651 69 V HN 0.098 nan 8.190 nan 0.000 0.449 70 A N 0.066 122.881 122.820 -0.008 0.000 1.940 70 A HA -0.146 4.172 4.320 -0.002 0.000 0.219 70 A C 2.421 180.027 177.584 0.036 0.000 1.176 70 A CA 2.182 54.226 52.037 0.011 0.000 0.631 70 A CB -0.764 18.244 19.000 0.014 0.000 0.814 70 A HN 0.574 nan 8.150 nan 0.000 0.446 71 A N -0.561 122.301 122.820 0.071 0.000 1.877 71 A HA -0.036 4.282 4.320 -0.002 0.000 0.216 71 A C 2.135 179.817 177.584 0.163 0.000 1.186 71 A CA 1.728 53.846 52.037 0.136 0.000 0.620 71 A CB -0.633 18.483 19.000 0.194 0.000 0.822 71 A HN 0.676 nan 8.150 nan 0.000 0.443 72 L N -0.247 121.019 121.223 0.071 0.000 2.046 72 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 72 L C 2.179 179.039 176.870 -0.017 0.000 1.077 72 L CA 1.599 56.329 54.840 -0.184 0.000 0.747 72 L CB -0.390 41.279 42.059 -0.650 0.000 0.896 72 L HN 0.399 nan 8.230 nan 0.000 0.432 73 L N -1.089 120.137 121.223 0.005 0.000 2.291 73 L HA -0.134 4.205 4.340 -0.002 0.000 0.214 73 L C 2.362 179.279 176.870 0.078 0.000 1.120 73 L CA 0.760 55.645 54.840 0.074 0.000 0.799 73 L CB -0.451 41.638 42.059 0.050 0.000 0.925 73 L HN 0.360 nan 8.230 nan 0.000 0.446 74 E N 0.180 120.421 120.200 0.070 0.000 2.072 74 E HA -0.179 4.169 4.350 -0.002 0.000 0.191 74 E C 1.826 178.473 176.600 0.079 0.000 0.985 74 E CA 0.981 57.422 56.400 0.068 0.000 0.801 74 E CB 0.077 29.818 29.700 0.068 0.000 0.750 74 E HN 0.423 nan 8.360 nan 0.000 0.452 75 N N 0.751 119.513 118.700 0.103 0.000 2.149 75 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 75 N C 1.692 177.256 175.510 0.090 0.000 1.019 75 N CA 0.601 53.716 53.050 0.108 0.000 0.857 75 N CB -0.251 38.325 38.487 0.149 0.000 0.997 75 N HN 0.093 nan 8.380 nan 0.000 0.426 76 L N 0.742 122.031 121.223 0.109 0.000 2.017 76 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 76 L C 1.989 178.886 176.870 0.045 0.000 1.073 76 L CA 1.728 56.616 54.840 0.080 0.000 0.745 76 L CB -1.068 41.065 42.059 0.124 0.000 0.894 76 L HN 0.140 nan 8.230 nan 0.000 0.432 77 A N -1.023 121.831 122.820 0.056 0.000 1.908 77 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 77 A C 2.199 179.802 177.584 0.032 0.000 1.181 77 A CA 1.984 54.049 52.037 0.047 0.000 0.627 77 A CB -0.654 18.375 19.000 0.048 0.000 0.818 77 A HN 0.691 nan 8.150 nan 0.000 0.445 78 Q N -0.744 119.076 119.800 0.034 0.000 2.124 78 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 78 Q C 2.406 178.411 176.000 0.007 0.000 0.977 78 Q CA 1.315 57.133 55.803 0.025 0.000 0.850 78 Q CB -0.375 28.386 28.738 0.037 0.000 0.901 78 Q HN 0.700 nan 8.270 nan 0.000 0.429 79 A N 0.864 123.685 122.820 0.001 0.000 1.873 79 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 79 A C 2.055 179.602 177.584 -0.061 0.000 1.186 79 A CA 1.022 53.041 52.037 -0.028 0.000 0.616 79 A CB -0.656 18.321 19.000 -0.038 0.000 0.823 79 A HN 0.280 nan 8.150 nan 0.000 0.442 80 L N -0.684 120.504 121.223 -0.058 0.000 2.083 80 L HA -0.198 4.140 4.340 -0.002 0.000 0.209 80 L C 3.058 179.851 176.870 -0.129 0.000 1.083 80 L CA 1.035 55.809 54.840 -0.110 0.000 0.752 80 L CB -0.683 41.348 42.059 -0.047 0.000 0.899 80 L HN 0.440 nan 8.230 nan 0.000 0.433 81 A N 0.303 123.090 122.820 -0.055 0.000 1.978 81 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 81 A C 2.356 179.907 177.584 -0.054 0.000 1.170 81 A CA 1.443 53.455 52.037 -0.043 0.000 0.636 81 A CB -0.490 18.506 19.000 -0.006 0.000 0.810 81 A HN 0.359 nan 8.150 nan 0.000 0.448 82 R N -1.378 119.100 120.500 -0.037 0.000 2.237 82 R HA -0.015 4.324 4.340 -0.002 0.000 0.219 82 R C 1.553 177.872 176.300 0.031 0.000 1.080 82 R CA 1.118 57.222 56.100 0.007 0.000 0.995 82 R CB -0.062 30.261 30.300 0.038 0.000 0.875 82 R HN 0.319 nan 8.270 nan 0.000 0.462 83 R N -0.187 120.267 120.500 -0.077 0.000 2.365 83 R HA 0.099 4.438 4.340 -0.002 0.000 0.223 83 R C 1.285 177.426 176.300 -0.264 0.000 0.899 83 R CA 0.170 56.187 56.100 -0.138 0.000 1.059 83 R CB 0.275 30.426 30.300 -0.248 0.000 1.086 83 R HN 0.214 nan 8.270 nan 0.000 0.522 84 E N 0.828 120.882 120.200 -0.244 0.000 2.065 84 E HA -0.277 4.072 4.350 -0.002 0.000 0.201 84 E C 1.926 178.416 176.600 -0.184 0.000 1.016 84 E CA 1.710 57.968 56.400 -0.236 0.000 0.818 84 E CB -0.176 29.457 29.700 -0.113 0.000 0.749 84 E HN 0.379 nan 8.360 nan 0.000 0.453 85 A N 1.142 123.869 122.820 -0.155 0.000 1.873 85 A HA -0.216 4.102 4.320 -0.002 0.000 0.218 85 A C 2.598 180.068 177.584 -0.190 0.000 1.193 85 A CA 2.234 54.182 52.037 -0.148 0.000 0.629 85 A CB -1.152 17.760 19.000 -0.146 0.000 0.826 85 A HN 0.269 nan 8.150 nan 0.000 0.447 86 V N -1.946 117.805 119.914 -0.272 0.000 2.626 86 V HA -0.142 3.977 4.120 -0.002 0.000 0.252 86 V C 2.199 178.068 176.094 -0.375 0.000 1.067 86 V CA 1.857 63.938 62.300 -0.364 0.000 1.081 86 V CB -0.920 30.547 31.823 -0.594 0.000 0.686 86 V HN 0.465 nan 8.190 nan 0.000 0.468 87 L N -0.182 120.808 121.223 -0.387 0.000 2.156 87 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 87 L C 3.048 179.838 176.870 -0.134 0.000 1.095 87 L CA 1.695 56.329 54.840 -0.343 0.000 0.770 87 L CB -0.517 41.275 42.059 -0.445 0.000 0.914 87 L HN 0.274 nan 8.230 nan 0.000 0.439 88 R N -0.491 119.948 120.500 -0.101 0.000 2.193 88 R HA -0.120 4.219 4.340 -0.002 0.000 0.213 88 R C 2.119 178.404 176.300 -0.025 0.000 1.055 88 R CA 0.645 56.724 56.100 -0.036 0.000 0.995 88 R CB -0.076 30.206 30.300 -0.031 0.000 0.893 88 R HN 0.417 nan 8.270 nan 0.000 0.459 89 Q N 0.562 120.334 119.800 -0.047 0.000 2.297 89 Q HA -0.073 4.266 4.340 -0.002 0.000 0.203 89 Q C -0.265 175.745 176.000 0.018 0.000 0.931 89 Q CA 0.933 56.721 55.803 -0.024 0.000 0.885 89 Q CB 0.607 29.314 28.738 -0.052 0.000 0.991 89 Q HN 0.015 nan 8.270 nan 0.000 0.498 90 D N -0.494 119.927 120.400 0.036 0.000 2.772 90 D HA 0.220 4.859 4.640 -0.002 0.000 0.326 90 D C -2.217 174.197 176.300 0.190 0.000 1.207 90 D CA -1.831 52.249 54.000 0.133 0.000 0.777 90 D CB 1.180 42.121 40.800 0.234 0.000 1.169 90 D HN 0.016 nan 8.370 nan 0.000 0.506 91 P HA -0.116 nan 4.420 nan 0.000 0.217 91 P C 0.756 178.236 177.300 0.299 0.000 1.148 91 P CA 0.960 64.188 63.100 0.214 0.000 0.828 91 P CB 0.327 32.108 31.700 0.135 0.000 0.783 92 E N -0.700 119.622 120.200 0.203 0.000 2.465 92 E HA 0.142 4.491 4.350 -0.002 0.000 0.191 92 E C 1.223 177.915 176.600 0.154 0.000 1.053 92 E CA -0.010 56.476 56.400 0.144 0.000 0.869 92 E CB 0.057 29.800 29.700 0.071 0.000 0.977 92 E HN 0.203 nan 8.360 nan 0.000 0.483 93 G N 0.391 109.352 108.800 0.269 0.000 2.563 93 G HA2 0.412 4.371 3.960 -0.002 0.000 0.283 93 G HA3 0.412 4.371 3.960 -0.002 0.000 0.283 93 G C -0.052 174.948 174.900 0.167 0.000 1.309 93 G CA -0.177 45.025 45.100 0.169 0.000 1.022 93 G HN 0.107 nan 8.290 nan 0.000 0.501 94 G N -1.087 107.635 108.800 -0.130 0.000 2.574 94 G HA2 0.595 4.554 3.960 -0.002 0.000 0.306 94 G HA3 0.595 4.554 3.960 -0.002 0.000 0.306 94 G C -1.588 173.098 174.900 -0.356 0.000 1.334 94 G CA -0.327 44.779 45.100 0.009 0.000 0.954 94 G HN 0.404 nan 8.290 nan 0.000 0.500 95 Y N 0.187 120.564 120.300 0.128 0.000 2.553 95 Y HA 0.564 5.113 4.550 -0.001 0.000 0.347 95 Y C 0.280 176.107 175.900 -0.122 0.000 1.019 95 Y CA -1.160 56.934 58.100 -0.012 0.000 1.032 95 Y CB 2.431 40.834 38.460 -0.094 0.000 1.284 95 Y HN 0.577 nan 8.280 nan 0.000 0.466 96 R N 2.154 122.612 120.500 -0.068 0.000 2.221 96 R HA 0.435 4.773 4.340 -0.002 0.000 0.327 96 R C -0.415 175.730 176.300 -0.258 0.000 1.033 96 R CA -0.115 55.832 56.100 -0.254 0.000 0.887 96 R CB 0.387 30.308 30.300 -0.631 0.000 1.057 96 R HN 0.933 nan 8.270 nan 0.000 0.455 97 L N 3.457 124.565 121.223 -0.192 0.000 2.249 97 L HA 0.208 4.547 4.340 -0.002 0.000 0.207 97 L C -0.076 176.685 176.870 -0.181 0.000 1.090 97 L CA 0.212 54.939 54.840 -0.188 0.000 0.802 97 L CB 0.409 42.385 42.059 -0.138 0.000 0.947 97 L HN 0.351 nan 8.230 nan 0.000 0.453 98 V N -1.129 118.682 119.914 -0.173 0.000 2.623 98 V HA 0.209 4.328 4.120 -0.002 0.000 0.304 98 V C -1.113 174.922 176.094 -0.099 0.000 1.054 98 V CA -0.587 61.624 62.300 -0.147 0.000 0.882 98 V CB 1.810 33.520 31.823 -0.189 0.000 1.002 98 V HN 0.099 nan 8.190 nan 0.000 0.424 99 H N 3.995 122.945 119.070 -0.199 0.000 2.474 99 H HA 0.719 5.274 4.556 -0.002 0.000 0.250 99 H C 0.666 175.936 175.328 -0.098 0.000 1.307 99 H CA 0.411 56.359 56.048 -0.168 0.000 1.058 99 H CB 0.237 29.880 29.762 -0.198 0.000 1.693 99 H HN 1.057 nan 8.280 nan 0.000 0.552 100 A N 0.474 123.193 122.820 -0.168 0.000 5.395 100 A HA -0.451 3.868 4.320 -0.002 0.000 0.332 100 A C 1.995 179.512 177.584 -0.112 0.000 1.754 100 A CA 1.924 53.873 52.037 -0.147 0.000 0.716 100 A CB -1.285 17.618 19.000 -0.161 0.000 1.411 100 A HN 0.579 nan 8.150 nan 0.000 0.398 101 E N -0.552 119.567 120.200 -0.134 0.000 2.114 101 E HA -0.074 4.275 4.350 -0.002 0.000 0.199 101 E C 2.145 178.630 176.600 -0.191 0.000 1.008 101 E CA 2.234 58.518 56.400 -0.193 0.000 0.810 101 E CB -0.762 28.678 29.700 -0.433 0.000 0.739 101 E HN 0.983 nan 8.360 nan 0.000 0.456 102 G N 0.303 108.994 108.800 -0.183 0.000 2.485 102 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.221 102 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.221 102 G C 0.911 175.802 174.900 -0.016 0.000 1.115 102 G CA 1.121 46.185 45.100 -0.060 0.000 0.751 102 G HN 0.177 nan 8.290 nan 0.000 0.567 103 D N 0.029 120.419 120.400 -0.017 0.000 2.424 103 D HA 0.222 4.861 4.640 -0.002 0.000 0.220 103 D C 1.024 177.342 176.300 0.030 0.000 1.150 103 D CA -0.316 53.687 54.000 0.004 0.000 0.831 103 D CB 0.280 41.072 40.800 -0.012 0.000 0.981 103 D HN 0.188 nan 8.370 nan 0.000 0.500 104 L N 0.519 121.760 121.223 0.030 0.000 3.737 104 L HA -0.238 4.101 4.340 -0.002 0.000 0.418 104 L C -0.278 176.673 176.870 0.135 0.000 1.216 104 L CA 0.393 55.285 54.840 0.087 0.000 0.915 104 L CB -1.189 40.941 42.059 0.118 0.000 1.834 104 L HN 0.206 nan 8.230 nan 0.000 0.943 105 L N -0.386 120.899 121.223 0.104 0.000 2.783 105 L HA 0.358 4.697 4.340 -0.002 0.000 0.265 105 L C -2.115 174.863 176.870 0.181 0.000 1.398 105 L CA -1.495 53.454 54.840 0.181 0.000 0.802 105 L CB 0.834 42.935 42.059 0.069 0.000 1.126 105 L HN -0.106 nan 8.230 nan 0.000 0.529 106 P HA 0.043 nan 4.420 nan 0.000 0.264 106 P C 1.062 178.544 177.300 0.303 0.000 1.183 106 P CA 1.029 64.257 63.100 0.212 0.000 0.763 106 P CB 0.734 32.580 31.700 0.243 0.000 0.807 107 G N 1.046 109.948 108.800 0.169 0.000 2.179 107 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.260 107 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.260 107 G C -0.419 174.438 174.900 -0.071 0.000 0.977 107 G CA 0.003 45.200 45.100 0.160 0.000 0.641 107 G HN 0.597 nan 8.290 nan 0.000 0.533 108 L N 0.457 121.510 121.223 -0.283 0.000 2.410 108 L HA 0.864 5.203 4.340 -0.002 0.000 0.270 108 L C -0.638 176.021 176.870 -0.352 0.000 0.983 108 L CA -1.141 53.341 54.840 -0.597 0.000 0.822 108 L CB 2.429 43.685 42.059 -1.338 0.000 1.285 108 L HN 0.158 nan 8.230 nan 0.000 0.409 109 V N 5.059 124.803 119.914 -0.284 0.000 2.760 109 V HA 0.714 4.833 4.120 -0.002 0.000 0.309 109 V C -1.103 174.886 176.094 -0.175 0.000 1.077 109 V CA -0.597 61.596 62.300 -0.179 0.000 0.910 109 V CB 2.402 34.165 31.823 -0.099 0.000 1.008 109 V HN 0.501 nan 8.190 nan 0.000 0.424 110 V N 3.678 123.499 119.914 -0.157 0.000 2.623 110 V HA 0.549 4.667 4.120 -0.002 0.000 0.304 110 V C -1.042 174.969 176.094 -0.139 0.000 1.054 110 V CA -0.688 61.529 62.300 -0.138 0.000 0.882 110 V CB 2.090 33.831 31.823 -0.138 0.000 1.002 110 V HN 0.839 nan 8.190 nan 0.000 0.424 111 D N 2.265 122.569 120.400 -0.161 0.000 2.269 111 D HA 0.420 5.059 4.640 -0.002 0.000 0.244 111 D C -1.403 174.674 176.300 -0.371 0.000 0.992 111 D CA -0.239 53.584 54.000 -0.294 0.000 0.894 111 D CB 2.988 43.554 40.800 -0.388 0.000 1.248 111 D HN 0.553 nan 8.370 nan 0.000 0.468 112 Y N 1.662 121.642 120.300 -0.534 0.000 2.331 112 Y HA 0.342 4.890 4.550 -0.004 0.000 0.334 112 Y C -1.601 174.042 175.900 -0.428 0.000 0.960 112 Y CA -0.765 57.119 58.100 -0.360 0.000 1.130 112 Y CB 0.713 39.104 38.460 -0.115 0.000 1.164 112 Y HN 0.206 nan 8.280 nan 0.000 0.458 113 Y N 4.888 125.051 120.300 -0.229 0.000 2.555 113 Y HA 0.527 5.076 4.550 -0.002 0.000 0.326 113 Y C 0.519 176.224 175.900 -0.324 0.000 0.984 113 Y CA -1.149 56.858 58.100 -0.157 0.000 1.298 113 Y CB 1.239 39.664 38.460 -0.059 0.000 1.094 113 Y HN 0.885 nan 8.280 nan 0.000 0.500 114 A N 2.078 124.786 122.820 -0.186 0.000 2.596 114 A HA 0.013 4.332 4.320 -0.002 0.000 0.300 114 A C 1.691 179.044 177.584 -0.384 0.000 1.495 114 A CA 1.644 53.596 52.037 -0.142 0.000 0.769 114 A CB -1.776 17.217 19.000 -0.012 0.000 1.047 114 A HN 2.018 nan 8.150 nan 0.000 0.436 115 G N -1.870 106.308 108.800 -1.037 0.000 2.194 115 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.236 115 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.236 115 G C -0.108 174.296 174.900 -0.827 0.000 0.987 115 G CA 0.438 45.074 45.100 -0.772 0.000 0.635 115 G HN 1.586 nan 8.290 nan 0.000 0.520 116 H N 0.748 119.566 119.070 -0.420 0.000 2.587 116 H HA 0.680 5.236 4.556 -0.000 0.000 0.325 116 H C 0.363 175.591 175.328 -0.167 0.000 1.012 116 H CA 0.194 56.136 56.048 -0.178 0.000 1.213 116 H CB 1.477 31.200 29.762 -0.064 0.000 1.431 116 H HN 0.552 nan 8.280 nan 0.000 0.492 117 A N 3.279 126.090 122.820 -0.014 0.000 2.304 117 A HA 0.557 4.876 4.320 -0.002 0.000 0.301 117 A C -0.200 177.403 177.584 0.032 0.000 1.132 117 A CA -0.579 51.450 52.037 -0.014 0.000 0.819 117 A CB 0.841 19.857 19.000 0.027 0.000 1.094 117 A HN 0.433 nan 8.150 nan 0.000 0.492 118 V N 2.927 122.843 119.914 0.003 0.000 2.443 118 V HA 0.363 4.481 4.120 -0.002 0.000 0.293 118 V C -0.385 175.700 176.094 -0.016 0.000 1.021 118 V CA -0.514 61.811 62.300 0.042 0.000 0.848 118 V CB 1.395 33.305 31.823 0.146 0.000 0.998 118 V HN 0.657 nan 8.190 nan 0.000 0.424 119 V N 5.184 125.081 119.914 -0.028 0.000 2.481 119 V HA 0.490 4.609 4.120 -0.002 0.000 0.286 119 V C -0.186 175.856 176.094 -0.086 0.000 1.042 119 V CA -0.467 61.789 62.300 -0.074 0.000 0.928 119 V CB 1.591 33.370 31.823 -0.072 0.000 0.986 119 V HN 0.929 nan 8.190 nan 0.000 0.462 120 Q N 3.020 122.748 119.800 -0.120 0.000 2.303 120 Q HA 0.680 5.019 4.340 -0.002 0.000 0.267 120 Q C -0.700 175.210 176.000 -0.150 0.000 1.011 120 Q CA -0.420 55.311 55.803 -0.120 0.000 0.740 120 Q CB 2.329 31.014 28.738 -0.089 0.000 1.250 120 Q HN 0.878 nan 8.270 nan 0.000 0.458 121 A N 1.285 124.028 122.820 -0.129 0.000 2.292 121 A HA 0.573 4.891 4.320 -0.002 0.000 0.319 121 A C 0.637 178.199 177.584 -0.037 0.000 1.206 121 A CA -0.419 51.561 52.037 -0.095 0.000 0.835 121 A CB 0.536 19.529 19.000 -0.010 0.000 1.164 121 A HN 0.751 nan 8.150 nan 0.000 0.505 122 T N -1.272 113.286 114.554 0.005 0.000 3.091 122 T HA 0.564 4.913 4.350 -0.002 0.000 0.277 122 T C 0.299 175.040 174.700 0.070 0.000 0.996 122 T CA 0.587 62.699 62.100 0.019 0.000 0.897 122 T CB 0.066 68.930 68.868 -0.006 0.000 1.109 122 T HN 1.324 nan 8.240 nan 0.000 0.534 123 A N 0.662 123.576 122.820 0.157 0.000 2.343 123 A HA 0.591 4.909 4.320 -0.002 0.000 0.316 123 A C 0.874 178.560 177.584 0.170 0.000 1.104 123 A CA -0.621 51.518 52.037 0.170 0.000 0.768 123 A CB 0.719 19.857 19.000 0.230 0.000 1.213 123 A HN 0.330 nan 8.150 nan 0.000 0.456 124 H N 2.654 121.752 119.070 0.047 0.000 2.321 124 H HA -0.256 4.299 4.556 -0.002 0.000 0.295 124 H C 2.144 177.477 175.328 0.009 0.000 1.102 124 H CA 2.682 58.752 56.048 0.037 0.000 1.266 124 H CB 0.049 29.824 29.762 0.021 0.000 1.363 124 H HN 0.784 nan 8.280 nan 0.000 0.492 125 A N 0.203 123.078 122.820 0.092 0.000 2.032 125 A HA -0.214 4.105 4.320 -0.002 0.000 0.221 125 A C 2.384 179.843 177.584 -0.209 0.000 1.165 125 A CA 1.524 53.501 52.037 -0.100 0.000 0.645 125 A CB -1.370 17.458 19.000 -0.288 0.000 0.807 125 A HN 0.621 nan 8.150 nan 0.000 0.453 126 W N -0.643 120.632 121.300 -0.043 0.000 2.467 126 W HA 0.007 4.665 4.660 -0.002 0.000 0.275 126 W C 2.186 178.673 176.519 -0.054 0.000 1.239 126 W CA 0.801 58.111 57.345 -0.058 0.000 1.266 126 W CB -0.000 29.424 29.460 -0.060 0.000 1.112 126 W HN 0.407 nan 8.180 nan 0.000 0.576 127 E N 0.177 120.451 120.200 0.124 0.000 2.065 127 E HA -0.200 4.148 4.350 -0.002 0.000 0.201 127 E C 2.378 179.013 176.600 0.059 0.000 1.016 127 E CA 2.090 58.524 56.400 0.056 0.000 0.818 127 E CB -0.937 28.709 29.700 -0.089 0.000 0.749 127 E HN 0.135 nan 8.360 nan 0.000 0.453 128 G N -0.761 108.053 108.800 0.023 0.000 2.776 128 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.209 128 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.209 128 G C 1.056 175.980 174.900 0.041 0.000 1.145 128 G CA 0.336 45.451 45.100 0.025 0.000 0.791 128 G HN 0.263 nan 8.290 nan 0.000 0.530 129 L N -0.084 121.189 121.223 0.083 0.000 2.693 129 L HA 0.330 4.669 4.340 -0.002 0.000 0.235 129 L C 2.180 179.153 176.870 0.172 0.000 1.127 129 L CA -0.213 54.698 54.840 0.119 0.000 0.914 129 L CB 0.107 42.242 42.059 0.127 0.000 1.193 129 L HN 0.117 nan 8.230 nan 0.000 0.502 130 L N 0.634 121.948 121.223 0.151 0.000 2.081 130 L HA -0.169 4.169 4.340 -0.002 0.000 0.212 130 L C -0.254 176.665 176.870 0.083 0.000 1.080 130 L CA 1.614 56.525 54.840 0.118 0.000 0.754 130 L CB -1.549 40.574 42.059 0.107 0.000 0.893 130 L HN 0.258 nan 8.230 nan 0.000 0.433 131 P HA -0.164 nan 4.420 nan 0.000 0.216 131 P C 1.447 178.778 177.300 0.051 0.000 1.153 131 P CA 1.111 64.241 63.100 0.049 0.000 0.848 131 P CB 0.092 31.814 31.700 0.037 0.000 0.787 132 Q N -0.894 118.944 119.800 0.064 0.000 2.119 132 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 132 Q C 2.080 178.124 176.000 0.073 0.000 0.972 132 Q CA 1.208 57.051 55.803 0.065 0.000 0.847 132 Q CB -1.195 27.588 28.738 0.075 0.000 0.903 132 Q HN 0.071 nan 8.270 nan 0.000 0.433 133 V N 0.563 120.531 119.914 0.090 0.000 2.295 133 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 133 V C 2.159 178.273 176.094 0.032 0.000 1.049 133 V CA 1.786 64.120 62.300 0.055 0.000 1.024 133 V CB -1.115 30.717 31.823 0.016 0.000 0.648 133 V HN 0.443 nan 8.190 nan 0.000 0.447 134 A N -0.427 122.414 122.820 0.035 0.000 1.902 134 A HA -0.210 4.108 4.320 -0.002 0.000 0.217 134 A C 2.187 179.787 177.584 0.027 0.000 1.181 134 A CA 1.705 53.761 52.037 0.030 0.000 0.623 134 A CB -0.439 18.580 19.000 0.033 0.000 0.818 134 A HN 0.507 nan 8.150 nan 0.000 0.443 135 E N -0.069 120.147 120.200 0.027 0.000 2.150 135 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 135 E C 2.265 178.873 176.600 0.013 0.000 0.985 135 E CA 1.180 57.590 56.400 0.016 0.000 0.814 135 E CB -0.599 29.111 29.700 0.017 0.000 0.752 135 E HN 0.588 nan 8.360 nan 0.000 0.466 136 A N 0.761 123.599 122.820 0.030 0.000 1.969 136 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 136 A C 2.307 179.927 177.584 0.060 0.000 1.169 136 A CA 0.827 52.888 52.037 0.040 0.000 0.635 136 A CB -0.470 18.563 19.000 0.054 0.000 0.810 136 A HN 0.180 nan 8.150 nan 0.000 0.445 137 L N -1.395 119.865 121.223 0.063 0.000 2.179 137 L HA -0.062 4.276 4.340 -0.002 0.000 0.208 137 L C 2.593 179.495 176.870 0.054 0.000 1.096 137 L CA 0.980 55.884 54.840 0.108 0.000 0.779 137 L CB -0.460 41.646 42.059 0.079 0.000 0.922 137 L HN 0.451 nan 8.230 nan 0.000 0.443 138 R N 0.887 121.388 120.500 0.002 0.000 2.159 138 R HA -0.236 4.103 4.340 -0.002 0.000 0.252 138 R C -0.481 175.766 176.300 -0.088 0.000 1.144 138 R CA 2.368 58.452 56.100 -0.028 0.000 0.961 138 R CB -1.329 28.954 30.300 -0.028 0.000 0.877 138 R HN 0.242 nan 8.270 nan 0.000 0.444 139 P HA -0.120 nan 4.420 nan 0.000 0.221 139 P C 0.199 177.276 177.300 -0.372 0.000 1.145 139 P CA 1.274 64.168 63.100 -0.343 0.000 0.795 139 P CB 0.002 31.392 31.700 -0.517 0.000 0.775 140 H N -2.329 116.754 119.070 0.021 0.000 2.705 140 H HA 0.245 4.800 4.556 -0.003 0.000 0.269 140 H C 0.938 176.340 175.328 0.123 0.000 0.998 140 H CA 0.219 56.295 56.048 0.047 0.000 1.193 140 H CB 0.319 30.091 29.762 0.018 0.000 1.485 140 H HN 0.064 nan 8.280 nan 0.000 0.521 141 V N -1.962 118.038 119.914 0.143 0.000 3.158 141 V HA 0.321 4.440 4.120 -0.002 0.000 0.311 141 V C 0.607 176.682 176.094 -0.031 0.000 1.181 141 V CA -0.875 61.466 62.300 0.068 0.000 1.054 141 V CB 2.878 34.736 31.823 0.059 0.000 1.085 141 V HN -0.083 nan 8.190 nan 0.000 0.446 142 Q N 0.957 120.671 119.800 -0.144 0.000 2.259 142 Q HA 0.299 4.638 4.340 -0.002 0.000 0.201 142 Q C 0.711 176.697 176.000 -0.022 0.000 0.938 142 Q CA 1.111 56.840 55.803 -0.124 0.000 0.872 142 Q CB 0.745 29.319 28.738 -0.273 0.000 0.971 142 Q HN 1.025 nan 8.270 nan 0.000 0.494 143 S N -1.159 114.545 115.700 0.007 0.000 2.607 143 S HA 0.652 5.120 4.470 -0.002 0.000 0.273 143 S C -1.040 173.611 174.600 0.086 0.000 1.148 143 S CA -0.897 57.365 58.200 0.104 0.000 0.833 143 S CB 2.146 65.482 63.200 0.226 0.000 1.130 143 S HN -0.088 nan 8.310 nan 0.000 0.470 144 V N 1.754 121.712 119.914 0.074 0.000 2.623 144 V HA 0.632 4.751 4.120 -0.002 0.000 0.304 144 V C -1.200 174.929 176.094 0.059 0.000 1.054 144 V CA -0.582 61.753 62.300 0.059 0.000 0.882 144 V CB 1.407 33.256 31.823 0.042 0.000 1.002 144 V HN 0.936 nan 8.190 nan 0.000 0.424 145 L N 4.467 125.725 121.223 0.058 0.000 2.322 145 L HA 0.913 5.251 4.340 -0.002 0.000 0.281 145 L C 0.326 177.220 176.870 0.041 0.000 1.014 145 L CA -0.235 54.637 54.840 0.053 0.000 0.815 145 L CB 1.616 43.706 42.059 0.052 0.000 1.247 145 L HN 0.762 nan 8.230 nan 0.000 0.421 146 A N 5.090 127.943 122.820 0.056 0.000 2.478 146 A HA 0.324 4.643 4.320 -0.002 0.000 0.327 146 A C -0.010 177.556 177.584 -0.030 0.000 1.431 146 A CA -0.484 51.574 52.037 0.035 0.000 1.014 146 A CB -0.312 18.772 19.000 0.141 0.000 1.143 146 A HN 0.682 nan 8.150 nan 0.000 0.532 147 K N 3.206 123.567 120.400 -0.066 0.000 2.231 147 K HA 0.149 4.467 4.320 -0.002 0.000 0.255 147 K C -0.662 175.829 176.600 -0.181 0.000 1.108 147 K CA -0.280 55.950 56.287 -0.094 0.000 0.997 147 K CB -0.017 32.459 32.500 -0.040 0.000 1.549 147 K HN 0.608 nan 8.250 nan 0.000 0.419 148 N N 3.379 121.865 118.700 -0.356 0.000 2.761 148 N HA 0.009 4.748 4.740 -0.002 0.000 0.317 148 N C -0.777 174.510 175.510 -0.371 0.000 1.546 148 N CA -0.056 52.723 53.050 -0.451 0.000 1.015 148 N CB 0.947 38.945 38.487 -0.815 0.000 1.343 148 N HN 0.604 nan 8.380 nan 0.000 0.504 149 D N -1.519 118.762 120.400 -0.200 0.000 2.431 149 D HA 0.100 4.739 4.640 -0.002 0.000 0.213 149 D C 0.444 176.703 176.300 -0.069 0.000 1.130 149 D CA -0.377 53.554 54.000 -0.115 0.000 0.834 149 D CB -0.088 40.671 40.800 -0.069 0.000 0.985 149 D HN 0.055 nan 8.370 nan 0.000 0.504 150 A N 1.033 123.809 122.820 -0.073 0.000 2.488 150 A HA 0.172 4.491 4.320 -0.002 0.000 0.249 150 A C 1.326 178.892 177.584 -0.031 0.000 1.083 150 A CA -0.370 51.642 52.037 -0.043 0.000 0.768 150 A CB 0.266 19.240 19.000 -0.044 0.000 1.017 150 A HN 0.128 nan 8.150 nan 0.000 0.496 151 R N 1.095 121.586 120.500 -0.014 0.000 2.200 151 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 151 R C 1.991 178.289 176.300 -0.004 0.000 1.127 151 R CA 1.770 57.867 56.100 -0.005 0.000 0.989 151 R CB -0.561 29.741 30.300 0.004 0.000 0.869 151 R HN 0.959 nan 8.270 nan 0.000 0.459 152 T N -1.308 113.241 114.554 -0.008 0.000 2.929 152 T HA -0.125 4.223 4.350 -0.002 0.000 0.271 152 T C 1.748 176.445 174.700 -0.005 0.000 1.085 152 T CA 0.840 62.936 62.100 -0.007 0.000 1.125 152 T CB -0.148 68.712 68.868 -0.013 0.000 0.874 152 T HN 0.264 nan 8.240 nan 0.000 0.494 153 R N 1.062 121.556 120.500 -0.010 0.000 2.148 153 R HA 0.008 4.347 4.340 -0.002 0.000 0.227 153 R C 2.604 178.913 176.300 0.016 0.000 1.103 153 R CA 1.344 57.442 56.100 -0.002 0.000 0.983 153 R CB -0.205 30.079 30.300 -0.027 0.000 0.874 153 R HN 0.623 nan 8.270 nan 0.000 0.451 154 E N 0.721 120.929 120.200 0.013 0.000 2.118 154 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 154 E C 1.926 178.542 176.600 0.025 0.000 0.992 154 E CA 1.019 57.431 56.400 0.021 0.000 0.804 154 E CB -0.114 29.595 29.700 0.015 0.000 0.741 154 E HN 0.325 nan 8.360 nan 0.000 0.458 155 L N 1.019 122.253 121.223 0.020 0.000 2.083 155 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 155 L C 2.111 179.002 176.870 0.034 0.000 1.083 155 L CA 0.907 55.759 54.840 0.020 0.000 0.752 155 L CB -0.294 41.769 42.059 0.006 0.000 0.899 155 L HN 0.060 nan 8.230 nan 0.000 0.433 156 E N 0.211 120.440 120.200 0.049 0.000 2.502 156 E HA 0.031 4.379 4.350 -0.002 0.000 0.194 156 E C 1.299 177.989 176.600 0.151 0.000 1.062 156 E CA 0.714 57.169 56.400 0.092 0.000 0.867 156 E CB 0.275 30.037 29.700 0.104 0.000 0.888 156 E HN 0.502 nan 8.360 nan 0.000 0.510 157 G N 1.678 110.540 108.800 0.102 0.000 2.198 157 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.257 157 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.257 157 G C 0.074 175.051 174.900 0.130 0.000 1.042 157 G CA 0.229 45.392 45.100 0.105 0.000 0.791 157 G HN 0.180 nan 8.290 nan 0.000 0.502 158 L N 0.988 122.267 121.223 0.092 0.000 2.334 158 L HA 0.586 4.925 4.340 -0.002 0.000 0.275 158 L C -1.275 175.636 176.870 0.067 0.000 1.036 158 L CA -2.357 52.520 54.840 0.062 0.000 0.807 158 L CB 1.631 43.703 42.059 0.022 0.000 1.231 158 L HN 0.008 nan 8.230 nan 0.000 0.438 159 P HA 0.228 nan 4.420 nan 0.000 0.276 159 P C -1.236 176.153 177.300 0.148 0.000 1.244 159 P CA -0.364 62.820 63.100 0.140 0.000 0.801 159 P CB 1.056 32.862 31.700 0.176 0.000 1.006 160 L N 2.980 124.276 121.223 0.121 0.000 2.295 160 L HA 0.550 4.889 4.340 -0.002 0.000 0.285 160 L C -0.158 176.797 176.870 0.140 0.000 1.035 160 L CA -0.716 54.145 54.840 0.035 0.000 0.806 160 L CB 0.622 42.690 42.059 0.015 0.000 1.214 160 L HN 0.566 nan 8.230 nan 0.000 0.426 161 Y N 1.109 121.410 120.300 0.001 0.000 2.774 161 Y HA 0.664 5.213 4.550 -0.003 0.000 0.346 161 Y C -1.744 174.156 175.900 0.001 0.000 1.222 161 Y CA -1.342 56.758 58.100 0.001 0.000 1.088 161 Y CB 1.183 39.643 38.460 -0.000 0.000 1.354 161 Y HN 0.065 nan 8.280 nan 0.000 0.455 162 V N 3.495 123.521 119.914 0.188 0.000 2.488 162 V HA 0.698 4.817 4.120 -0.002 0.000 0.293 162 V C -0.775 175.437 176.094 0.196 0.000 1.027 162 V CA -0.655 61.705 62.300 0.100 0.000 0.862 162 V CB 1.333 33.176 31.823 0.033 0.000 1.008 162 V HN 0.769 nan 8.190 nan 0.000 0.428 163 R N 4.015 124.660 120.500 0.242 0.000 2.626 163 R HA 0.510 4.849 4.340 -0.002 0.000 0.274 163 R C -3.083 173.289 176.300 0.120 0.000 1.031 163 R CA -2.043 54.158 56.100 0.168 0.000 0.898 163 R CB 2.889 33.285 30.300 0.159 0.000 1.222 163 R HN 0.324 nan 8.270 nan 0.000 0.455 164 P HA 0.189 nan 4.420 nan 0.000 0.269 164 P C 0.389 177.724 177.300 0.059 0.000 1.209 164 P CA -0.074 63.060 63.100 0.058 0.000 0.776 164 P CB 0.791 32.515 31.700 0.040 0.000 0.876 165 L N 1.416 122.672 121.223 0.056 0.000 2.577 165 L HA 0.366 4.705 4.340 -0.002 0.000 0.225 165 L C 0.645 177.538 176.870 0.038 0.000 1.053 165 L CA 0.285 55.155 54.840 0.050 0.000 0.866 165 L CB 0.306 42.397 42.059 0.054 0.000 1.132 165 L HN 0.271 nan 8.230 nan 0.000 0.486 166 L N -0.593 120.654 121.223 0.040 0.000 2.505 166 L HA 0.662 5.000 4.340 -0.002 0.000 0.259 166 L C -0.051 176.843 176.870 0.040 0.000 0.952 166 L CA -0.148 54.712 54.840 0.034 0.000 0.840 166 L CB 1.737 43.815 42.059 0.031 0.000 1.358 166 L HN 0.190 nan 8.230 nan 0.000 0.409 167 G N 3.234 112.054 108.800 0.034 0.000 2.641 167 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.254 167 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.254 167 G C -0.622 174.305 174.900 0.045 0.000 1.315 167 G CA 0.374 45.499 45.100 0.041 0.000 0.907 167 G HN 0.964 nan 8.290 nan 0.000 0.572 168 E N -0.741 119.492 120.200 0.055 0.000 2.081 168 E HA 0.541 4.890 4.350 -0.002 0.000 0.276 168 E C 0.162 176.787 176.600 0.041 0.000 0.950 168 E CA -0.528 55.896 56.400 0.040 0.000 0.776 168 E CB 1.253 30.972 29.700 0.031 0.000 1.094 168 E HN 0.678 nan 8.360 nan 0.000 0.402 169 V N 8.131 128.052 119.914 0.012 0.000 2.455 169 V HA 0.296 4.415 4.120 -0.002 0.000 0.273 169 V C -1.565 174.465 176.094 -0.106 0.000 1.045 169 V CA -1.198 61.082 62.300 -0.034 0.000 0.976 169 V CB 0.626 32.446 31.823 -0.006 0.000 0.993 169 V HN 0.740 nan 8.190 nan 0.000 0.475 170 P HA 0.322 nan 4.420 nan 0.000 0.276 170 P C 0.364 177.564 177.300 -0.166 0.000 1.252 170 P CA -0.448 62.521 63.100 -0.219 0.000 0.802 170 P CB 1.651 33.138 31.700 -0.355 0.000 1.035 171 E N -0.053 120.077 120.200 -0.118 0.000 2.076 171 E HA -0.022 4.327 4.350 -0.002 0.000 0.190 171 E C 0.367 176.905 176.600 -0.103 0.000 0.979 171 E CA 0.765 57.111 56.400 -0.090 0.000 0.807 171 E CB 0.122 29.785 29.700 -0.062 0.000 0.761 171 E HN 0.314 nan 8.360 nan 0.000 0.454 172 R N 0.342 120.774 120.500 -0.112 0.000 2.807 172 R HA 0.575 4.914 4.340 -0.002 0.000 0.276 172 R C -0.872 175.350 176.300 -0.130 0.000 0.979 172 R CA -0.865 55.169 56.100 -0.109 0.000 0.928 172 R CB 2.061 32.316 30.300 -0.075 0.000 1.191 172 R HN -0.147 nan 8.270 nan 0.000 0.471 173 V N 1.709 121.549 119.914 -0.123 0.000 2.733 173 V HA 0.310 4.429 4.120 -0.002 0.000 0.306 173 V C -0.491 175.538 176.094 -0.108 0.000 1.084 173 V CA -0.893 61.348 62.300 -0.098 0.000 0.905 173 V CB 2.388 34.173 31.823 -0.064 0.000 1.010 173 V HN 0.550 nan 8.190 nan 0.000 0.424 174 Q N 2.390 122.136 119.800 -0.090 0.000 2.296 174 Q HA 0.594 4.933 4.340 -0.002 0.000 0.257 174 Q C -1.001 174.889 176.000 -0.183 0.000 0.942 174 Q CA -0.334 55.388 55.803 -0.134 0.000 0.939 174 Q CB 2.113 30.802 28.738 -0.081 0.000 1.198 174 Q HN 0.596 nan 8.270 nan 0.000 0.429 175 V N 3.073 122.755 119.914 -0.387 0.000 2.435 175 V HA 0.186 4.304 4.120 -0.002 0.000 0.290 175 V C -0.278 175.595 176.094 -0.368 0.000 1.030 175 V CA -0.761 61.277 62.300 -0.437 0.000 0.881 175 V CB 1.748 33.094 31.823 -0.795 0.000 0.983 175 V HN 0.676 nan 8.190 nan 0.000 0.445 176 Q N 3.270 122.987 119.800 -0.138 0.000 2.256 176 Q HA 0.416 4.754 4.340 -0.002 0.000 0.254 176 Q C -0.477 175.543 176.000 0.034 0.000 0.916 176 Q CA 0.107 55.890 55.803 -0.034 0.000 0.932 176 Q CB 1.116 29.865 28.738 0.018 0.000 1.207 176 Q HN 0.803 nan 8.270 nan 0.000 0.426 177 E N 3.680 123.949 120.200 0.114 0.000 2.621 177 E HA 0.456 4.804 4.350 -0.002 0.000 0.263 177 E C -0.059 176.687 176.600 0.243 0.000 1.033 177 E CA 0.136 56.658 56.400 0.204 0.000 0.778 177 E CB -0.066 29.857 29.700 0.371 0.000 1.426 177 E HN 0.914 nan 8.360 nan 0.000 0.394 178 G N 4.097 112.999 108.800 0.170 0.000 2.561 178 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.289 178 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.289 178 G C 0.600 175.581 174.900 0.135 0.000 1.169 178 G CA 0.345 45.543 45.100 0.162 0.000 0.980 178 G HN 0.599 nan 8.290 nan 0.000 0.550 179 R N 0.274 120.863 120.500 0.149 0.000 2.310 179 R HA 0.418 4.757 4.340 -0.002 0.000 0.202 179 R C 0.873 177.199 176.300 0.043 0.000 0.933 179 R CA 0.797 56.949 56.100 0.087 0.000 1.054 179 R CB 0.104 30.456 30.300 0.087 0.000 0.985 179 R HN 0.877 nan 8.270 nan 0.000 0.489 180 V N -2.951 116.979 119.914 0.026 0.000 3.141 180 V HA 0.619 4.737 4.120 -0.002 0.000 0.312 180 V C -0.699 175.408 176.094 0.022 0.000 1.157 180 V CA -1.388 60.892 62.300 -0.033 0.000 1.041 180 V CB 2.442 34.147 31.823 -0.197 0.000 1.071 180 V HN -0.050 nan 8.190 nan 0.000 0.441 181 R N 0.682 121.194 120.500 0.019 0.000 2.795 181 R HA 0.766 5.104 4.340 -0.002 0.000 0.275 181 R C -1.782 174.562 176.300 0.072 0.000 0.981 181 R CA -0.567 55.534 56.100 0.002 0.000 0.917 181 R CB 2.309 32.589 30.300 -0.034 0.000 1.202 181 R HN 0.959 nan 8.270 nan 0.000 0.469 182 Y N -0.670 119.621 120.300 -0.015 0.000 2.553 182 Y HA 0.635 5.184 4.550 -0.001 0.000 0.347 182 Y C -1.502 174.385 175.900 -0.023 0.000 1.019 182 Y CA -1.545 56.544 58.100 -0.019 0.000 1.032 182 Y CB 1.105 39.559 38.460 -0.010 0.000 1.284 182 Y HN 0.365 nan 8.280 nan 0.000 0.466 183 L N 3.302 124.593 121.223 0.115 0.000 2.257 183 L HA 0.616 4.955 4.340 -0.002 0.000 0.290 183 L C -0.894 176.000 176.870 0.041 0.000 1.044 183 L CA -0.556 54.291 54.840 0.011 0.000 0.810 183 L CB 1.078 43.139 42.059 0.003 0.000 1.193 183 L HN 0.702 nan 8.230 nan 0.000 0.425 184 V N 4.131 124.007 119.914 -0.063 0.000 2.567 184 V HA 0.326 4.445 4.120 -0.002 0.000 0.289 184 V C -0.255 175.747 176.094 -0.154 0.000 1.049 184 V CA -0.608 61.607 62.300 -0.142 0.000 0.969 184 V CB 1.618 33.219 31.823 -0.369 0.000 0.995 184 V HN 0.652 nan 8.190 nan 0.000 0.471 185 D N 3.534 123.843 120.400 -0.151 0.000 2.414 185 D HA 0.331 4.970 4.640 -0.002 0.000 0.232 185 D C 0.495 176.717 176.300 -0.129 0.000 1.070 185 D CA -0.304 53.628 54.000 -0.113 0.000 0.839 185 D CB 1.729 42.489 40.800 -0.067 0.000 1.079 185 D HN 0.411 nan 8.370 nan 0.000 0.521 186 L N 2.698 123.849 121.223 -0.119 0.000 2.591 186 L HA 0.168 4.507 4.340 -0.002 0.000 0.228 186 L C 1.268 178.107 176.870 -0.051 0.000 1.133 186 L CA 0.150 54.938 54.840 -0.087 0.000 0.880 186 L CB -0.003 42.011 42.059 -0.076 0.000 1.033 186 L HN 0.060 nan 8.230 nan 0.000 0.450 187 R N 0.011 120.481 120.500 -0.049 0.000 2.543 187 R HA 0.182 4.521 4.340 -0.002 0.000 0.277 187 R C 1.439 177.726 176.300 -0.021 0.000 1.074 187 R CA 0.265 56.347 56.100 -0.030 0.000 1.076 187 R CB 0.866 31.150 30.300 -0.027 0.000 0.993 187 R HN 0.060 nan 8.270 nan 0.000 0.459 188 A N 2.957 125.771 122.820 -0.010 0.000 1.859 188 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 188 A C 1.991 179.573 177.584 -0.002 0.000 1.198 188 A CA 2.033 54.067 52.037 -0.005 0.000 0.629 188 A CB -1.143 17.860 19.000 0.004 0.000 0.830 188 A HN 0.892 nan 8.150 nan 0.000 0.446 189 G N -1.491 107.309 108.800 0.001 0.000 2.776 189 G HA2 0.256 4.215 3.960 -0.002 0.000 0.209 189 G HA3 0.256 4.215 3.960 -0.002 0.000 0.209 189 G C 0.469 175.373 174.900 0.006 0.000 1.145 189 G CA 0.109 45.212 45.100 0.006 0.000 0.791 189 G HN 0.465 nan 8.290 nan 0.000 0.530 190 Q N 0.119 119.918 119.800 -0.002 0.000 2.301 190 Q HA 0.351 4.690 4.340 -0.002 0.000 0.267 190 Q C -0.441 175.558 176.000 -0.001 0.000 1.035 190 Q CA -0.615 55.187 55.803 -0.002 0.000 0.856 190 Q CB 1.881 30.610 28.738 -0.015 0.000 1.337 190 Q HN 0.132 nan 8.270 nan 0.000 0.450 191 K N 0.948 121.358 120.400 0.016 0.000 2.416 191 K HA 0.077 4.396 4.320 -0.002 0.000 0.283 191 K C 0.914 177.500 176.600 -0.023 0.000 1.037 191 K CA 0.178 56.485 56.287 0.034 0.000 0.995 191 K CB 0.540 33.098 32.500 0.097 0.000 0.938 191 K HN 0.530 nan 8.250 nan 0.000 0.475 192 T N 1.751 116.257 114.554 -0.080 0.000 2.684 192 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 192 T C 1.245 175.838 174.700 -0.178 0.000 1.036 192 T CA 1.459 63.454 62.100 -0.175 0.000 1.148 192 T CB -0.339 68.396 68.868 -0.221 0.000 0.863 192 T HN 0.991 nan 8.240 nan 0.000 0.436 193 G N 0.572 109.267 108.800 -0.176 0.000 2.246 193 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.273 193 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.273 193 G C 0.640 175.482 174.900 -0.096 0.000 1.055 193 G CA 0.476 45.558 45.100 -0.029 0.000 0.851 193 G HN 0.783 nan 8.290 nan 0.000 0.500 194 A N -0.803 121.817 122.820 -0.334 0.000 1.970 194 A HA 0.583 4.902 4.320 -0.002 0.000 0.204 194 A C 1.171 178.685 177.584 -0.116 0.000 1.325 194 A CA 1.105 53.062 52.037 -0.132 0.000 0.767 194 A CB 0.009 19.073 19.000 0.106 0.000 0.949 194 A HN 1.470 nan 8.150 nan 0.000 0.481 195 Y N 0.067 120.371 120.300 0.006 0.000 2.980 195 Y HA -0.216 4.333 4.550 -0.002 0.000 0.199 195 Y C 0.949 176.811 175.900 -0.063 0.000 1.319 195 Y CA 0.358 58.446 58.100 -0.021 0.000 0.877 195 Y CB -2.221 36.209 38.460 -0.051 0.000 1.259 195 Y HN 0.329 nan 8.280 nan 0.000 0.437 196 L N 0.211 121.474 121.223 0.067 0.000 2.265 196 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 196 L C 2.158 178.923 176.870 -0.175 0.000 1.117 196 L CA 1.543 56.405 54.840 0.036 0.000 0.782 196 L CB -0.343 41.827 42.059 0.185 0.000 0.914 196 L HN 0.534 nan 8.230 nan 0.000 0.441 197 D N -0.974 119.220 120.400 -0.342 0.000 2.309 197 D HA -0.212 4.426 4.640 -0.002 0.000 0.212 197 D C 1.731 177.834 176.300 -0.329 0.000 0.968 197 D CA 0.917 54.529 54.000 -0.647 0.000 0.882 197 D CB -0.227 40.333 40.800 -0.401 0.000 0.918 197 D HN 0.303 nan 8.370 nan 0.000 0.503 198 Q N -0.344 119.331 119.800 -0.208 0.000 2.247 198 Q HA 0.144 4.482 4.340 -0.002 0.000 0.204 198 Q C 1.736 177.543 176.000 -0.321 0.000 0.872 198 Q CA -0.235 55.420 55.803 -0.246 0.000 0.951 198 Q CB 0.627 29.256 28.738 -0.182 0.000 1.099 198 Q HN 0.426 nan 8.270 nan 0.000 0.501 199 R N 1.320 121.683 120.500 -0.228 0.000 2.112 199 R HA -0.188 4.151 4.340 -0.002 0.000 0.242 199 R C 1.307 177.495 176.300 -0.187 0.000 1.137 199 R CA 1.591 57.582 56.100 -0.182 0.000 0.944 199 R CB 0.309 30.546 30.300 -0.104 0.000 0.857 199 R HN 0.081 nan 8.270 nan 0.000 0.435 200 E N 0.327 120.445 120.200 -0.136 0.000 2.150 200 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 200 E C 1.707 178.229 176.600 -0.131 0.000 0.985 200 E CA 0.826 57.176 56.400 -0.084 0.000 0.814 200 E CB -0.353 29.338 29.700 -0.015 0.000 0.752 200 E HN 0.447 nan 8.360 nan 0.000 0.466 201 N N 0.906 119.432 118.700 -0.291 0.000 2.270 201 N HA -0.068 4.671 4.740 -0.002 0.000 0.181 201 N C 1.791 177.183 175.510 -0.198 0.000 1.016 201 N CA 0.569 53.344 53.050 -0.457 0.000 0.870 201 N CB -0.159 37.613 38.487 -1.191 0.000 0.979 201 N HN 0.183 nan 8.380 nan 0.000 0.431 202 R N 0.570 120.823 120.500 -0.412 0.000 2.075 202 R HA 0.080 4.418 4.340 -0.002 0.000 0.232 202 R C 2.211 178.207 176.300 -0.507 0.000 1.126 202 R CA 0.635 56.413 56.100 -0.537 0.000 0.963 202 R CB -0.348 29.522 30.300 -0.716 0.000 0.858 202 R HN 0.185 nan 8.270 nan 0.000 0.435 203 L N -0.283 120.665 121.223 -0.459 0.000 2.131 203 L HA -0.134 4.204 4.340 -0.002 0.000 0.210 203 L C 1.449 178.261 176.870 -0.098 0.000 1.092 203 L CA 0.611 55.233 54.840 -0.364 0.000 0.759 203 L CB -0.439 41.522 42.059 -0.163 0.000 0.903 203 L HN 0.141 nan 8.230 nan 0.000 0.435 207 R N 0.919 121.230 120.500 -0.314 0.000 2.307 207 R HA 0.152 4.490 4.340 -0.002 0.000 0.199 207 R C 0.059 176.035 176.300 -0.540 0.000 1.000 207 R CA 0.338 56.135 56.100 -0.505 0.000 1.023 207 R CB -0.154 29.676 30.300 -0.783 0.000 0.908 207 R HN -0.176 nan 8.270 nan 0.000 0.473 208 F N 1.368 121.352 119.950 0.057 0.000 2.397 208 F HA 0.528 5.054 4.527 -0.002 0.000 0.331 208 F C 0.486 176.241 175.800 -0.075 0.000 1.090 208 F CA -0.886 57.173 58.000 0.098 0.000 1.065 208 F CB 1.354 40.541 39.000 0.310 0.000 1.184 208 F HN -0.222 nan 8.300 nan 0.000 0.499 209 R N 0.559 120.978 120.500 -0.134 0.000 2.771 209 R HA 0.835 5.174 4.340 -0.002 0.000 0.274 209 R C -0.466 175.351 176.300 -0.805 0.000 0.987 209 R CA -1.123 54.608 56.100 -0.614 0.000 0.908 209 R CB 2.502 32.637 30.300 -0.275 0.000 1.213 209 R HN 0.918 nan 8.270 nan 0.000 0.468 210 G N 0.549 108.704 108.800 -1.075 0.000 2.321 210 G HA2 0.050 4.009 3.960 -0.002 0.000 0.296 210 G HA3 0.050 4.009 3.960 -0.002 0.000 0.296 210 G C -0.566 174.268 174.900 -0.109 0.000 1.287 210 G CA -0.429 44.420 45.100 -0.418 0.000 0.846 210 G HN 0.488 nan 8.290 nan 0.000 0.508 211 E N -0.243 120.045 120.200 0.146 0.000 2.038 211 E HA 0.211 4.559 4.350 -0.002 0.000 0.190 211 E C 0.891 177.669 176.600 0.297 0.000 0.967 211 E CA 0.895 57.394 56.400 0.164 0.000 0.816 211 E CB 0.136 29.885 29.700 0.081 0.000 0.784 211 E HN 0.408 nan 8.360 nan 0.000 0.456 212 R N -0.199 120.484 120.500 0.306 0.000 2.599 212 R HA 0.748 5.087 4.340 -0.002 0.000 0.295 212 R C -1.161 175.324 176.300 0.308 0.000 0.963 212 R CA -0.575 55.679 56.100 0.257 0.000 0.883 212 R CB 2.135 32.418 30.300 -0.027 0.000 1.171 212 R HN 0.150 nan 8.270 nan 0.000 0.450 213 A N 2.766 125.676 122.820 0.150 0.000 2.386 213 A HA 0.630 4.949 4.320 -0.002 0.000 0.311 213 A C -1.546 175.994 177.584 -0.073 0.000 1.068 213 A CA -0.672 51.256 52.037 -0.181 0.000 0.743 213 A CB 1.603 20.104 19.000 -0.832 0.000 1.258 213 A HN 0.523 nan 8.150 nan 0.000 0.429 214 L N 1.507 122.534 121.223 -0.328 0.000 2.349 214 L HA 0.645 4.983 4.340 -0.002 0.000 0.278 214 L C -1.172 175.502 176.870 -0.327 0.000 0.996 214 L CA -0.157 54.394 54.840 -0.482 0.000 0.825 214 L CB 1.738 43.157 42.059 -1.068 0.000 1.243 214 L HN 0.656 nan 8.230 nan 0.000 0.412 215 D N 4.275 124.545 120.400 -0.216 0.000 2.473 215 D HA 0.317 4.956 4.640 -0.002 0.000 0.226 215 D C -0.941 175.267 176.300 -0.154 0.000 1.089 215 D CA -0.182 53.733 54.000 -0.142 0.000 0.883 215 D CB 0.942 41.724 40.800 -0.030 0.000 1.029 215 D HN 0.275 nan 8.370 nan 0.000 0.517 216 V N 4.803 124.601 119.914 -0.193 0.000 2.530 216 V HA 0.288 4.407 4.120 -0.002 0.000 0.282 216 V C 0.452 176.497 176.094 -0.082 0.000 1.048 216 V CA -0.453 61.672 62.300 -0.291 0.000 0.997 216 V CB -0.225 31.375 31.823 -0.371 0.000 0.987 216 V HN 0.660 nan 8.190 nan 0.000 0.477 217 F N 2.203 122.115 119.950 -0.063 0.000 3.030 217 F HA -0.231 4.294 4.527 -0.002 0.000 0.309 217 F C 1.751 177.570 175.800 0.032 0.000 0.941 217 F CA 0.739 58.738 58.000 -0.002 0.000 1.082 217 F CB -1.786 37.194 39.000 -0.033 0.000 1.113 217 F HN 0.613 nan 8.300 nan 0.000 0.716 218 S N -0.870 114.899 115.700 0.114 0.000 2.440 218 S HA -0.189 4.279 4.470 -0.002 0.000 0.238 218 S C 1.450 176.121 174.600 0.118 0.000 1.010 218 S CA 1.590 59.850 58.200 0.101 0.000 0.972 218 S CB -0.159 63.055 63.200 0.024 0.000 0.774 218 S HN 0.520 nan 8.310 nan 0.000 0.501 219 Y N 0.138 120.421 120.300 -0.029 0.000 2.574 219 Y HA -0.488 4.060 4.550 -0.003 0.000 0.425 219 Y C 1.777 177.636 175.900 -0.069 0.000 1.042 219 Y CA 1.256 59.295 58.100 -0.102 0.000 2.505 219 Y CB -1.577 36.702 38.460 -0.301 0.000 1.060 219 Y HN 0.224 nan 8.280 nan 0.000 0.663 220 A N 0.824 123.638 122.820 -0.010 0.000 2.252 220 A HA 0.382 4.700 4.320 -0.002 0.000 0.207 220 A C 1.679 179.267 177.584 0.006 0.000 1.194 220 A CA 1.468 53.516 52.037 0.019 0.000 0.809 220 A CB -1.423 17.679 19.000 0.170 0.000 0.814 220 A HN 1.972 nan 8.150 nan 0.000 0.482 221 G N -2.115 106.693 108.800 0.013 0.000 2.136 221 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.242 221 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.242 221 G C 1.223 176.141 174.900 0.030 0.000 0.989 221 G CA 0.639 45.759 45.100 0.032 0.000 0.682 221 G HN 1.231 nan 8.290 nan 0.000 0.522 222 G N 0.107 108.899 108.800 -0.014 0.000 2.459 222 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.217 222 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.217 222 G C 1.453 176.353 174.900 0.000 0.000 1.183 222 G CA 1.578 46.622 45.100 -0.093 0.000 0.776 222 G HN 0.471 nan 8.290 nan 0.000 0.552 223 F N 1.759 121.763 119.950 0.090 0.000 2.134 223 F HA 0.057 4.584 4.527 -0.001 0.000 0.299 223 F C 3.064 178.940 175.800 0.126 0.000 1.097 223 F CA 0.968 59.050 58.000 0.137 0.000 1.264 223 F CB -0.428 38.629 39.000 0.095 0.000 1.001 223 F HN 0.243 nan 8.300 nan 0.000 0.479 224 A N 0.154 123.119 122.820 0.241 0.000 1.940 224 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 224 A C 2.259 179.909 177.584 0.111 0.000 1.176 224 A CA 1.462 53.583 52.037 0.140 0.000 0.631 224 A CB -1.097 17.952 19.000 0.082 0.000 0.814 224 A HN 0.402 nan 8.150 nan 0.000 0.446 225 L N -1.391 119.865 121.223 0.056 0.000 2.046 225 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 225 L C 2.642 179.481 176.870 -0.050 0.000 1.077 225 L CA 1.412 56.229 54.840 -0.038 0.000 0.747 225 L CB -0.749 41.220 42.059 -0.150 0.000 0.896 225 L HN 0.498 nan 8.230 nan 0.000 0.432 226 H N -0.369 118.766 119.070 0.109 0.000 2.428 226 H HA -0.028 4.527 4.556 -0.003 0.000 0.296 226 H C 2.370 177.819 175.328 0.202 0.000 1.062 226 H CA 1.115 57.244 56.048 0.135 0.000 1.350 226 H CB 0.102 29.939 29.762 0.126 0.000 1.403 226 H HN 0.329 nan 8.280 nan 0.000 0.533 227 L N 0.288 121.714 121.223 0.337 0.000 2.217 227 L HA -0.051 4.288 4.340 -0.002 0.000 0.211 227 L C 2.762 179.855 176.870 0.373 0.000 1.107 227 L CA 0.659 55.718 54.840 0.364 0.000 0.783 227 L CB -0.344 41.810 42.059 0.158 0.000 0.919 227 L HN 0.173 nan 8.230 nan 0.000 0.442 228 A N 0.123 123.081 122.820 0.230 0.000 2.070 228 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 228 A C 2.198 179.885 177.584 0.172 0.000 1.159 228 A CA 1.145 53.293 52.037 0.185 0.000 0.656 228 A CB -0.526 18.540 19.000 0.109 0.000 0.800 228 A HN 0.403 nan 8.150 nan 0.000 0.453 229 L N -1.558 119.768 121.223 0.172 0.000 2.156 229 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 229 L C 2.369 179.306 176.870 0.112 0.000 1.095 229 L CA 1.099 56.014 54.840 0.124 0.000 0.770 229 L CB -0.322 41.809 42.059 0.120 0.000 0.914 229 L HN 0.471 nan 8.230 nan 0.000 0.439 230 G N -1.639 107.260 108.800 0.165 0.000 3.192 230 G HA2 0.204 4.163 3.960 -0.002 0.000 0.239 230 G HA3 0.204 4.163 3.960 -0.002 0.000 0.239 230 G C 0.024 174.826 174.900 -0.163 0.000 1.084 230 G CA -0.180 44.926 45.100 0.010 0.000 0.784 230 G HN 0.015 nan 8.290 nan 0.000 0.540 231 F N 0.187 120.195 119.950 0.098 0.000 2.508 231 F HA 0.540 5.066 4.527 -0.003 0.000 0.325 231 F C 1.307 177.151 175.800 0.072 0.000 1.090 231 F CA -1.230 56.826 58.000 0.093 0.000 0.945 231 F CB 1.857 40.926 39.000 0.115 0.000 1.156 231 F HN -0.272 nan 8.300 nan 0.000 0.463 232 R N 0.648 121.277 120.500 0.214 0.000 2.075 232 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 232 R C 0.066 176.452 176.300 0.144 0.000 1.126 232 R CA 0.937 57.118 56.100 0.135 0.000 0.963 232 R CB -0.147 30.207 30.300 0.090 0.000 0.858 232 R HN 0.670 nan 8.270 nan 0.000 0.435 233 E N 0.562 120.873 120.200 0.184 0.000 2.246 233 E HA 0.326 4.675 4.350 -0.002 0.000 0.266 233 E C -1.570 175.129 176.600 0.164 0.000 0.880 233 E CA -0.390 56.096 56.400 0.144 0.000 0.762 233 E CB 2.016 31.778 29.700 0.104 0.000 1.180 233 E HN -0.234 nan 8.360 nan 0.000 0.416 234 V N 4.613 124.600 119.914 0.123 0.000 2.483 234 V HA 0.317 4.436 4.120 -0.002 0.000 0.297 234 V C -0.459 175.674 176.094 0.066 0.000 1.027 234 V CA -0.825 61.524 62.300 0.082 0.000 0.855 234 V CB 1.750 33.617 31.823 0.073 0.000 0.995 234 V HN 0.501 nan 8.190 nan 0.000 0.424 235 V N 4.215 124.162 119.914 0.054 0.000 2.347 235 V HA 0.689 4.808 4.120 -0.002 0.000 0.280 235 V C 0.528 176.600 176.094 -0.037 0.000 1.021 235 V CA -0.476 61.841 62.300 0.028 0.000 0.847 235 V CB 1.530 33.392 31.823 0.065 0.000 0.990 235 V HN 0.956 nan 8.190 nan 0.000 0.444 236 A N 5.679 128.484 122.820 -0.025 0.000 2.253 236 A HA 0.745 5.064 4.320 -0.002 0.000 0.316 236 A C -0.443 177.104 177.584 -0.063 0.000 1.327 236 A CA -0.387 51.627 52.037 -0.038 0.000 0.917 236 A CB 0.627 19.622 19.000 -0.010 0.000 1.162 236 A HN 0.647 nan 8.150 nan 0.000 0.535 237 V N 2.720 122.571 119.914 -0.106 0.000 2.483 237 V HA 0.647 4.765 4.120 -0.002 0.000 0.295 237 V C -0.368 175.646 176.094 -0.132 0.000 1.035 237 V CA -0.315 61.903 62.300 -0.137 0.000 0.896 237 V CB 1.605 33.298 31.823 -0.217 0.000 0.986 237 V HN 1.024 nan 8.190 nan 0.000 0.447 238 D N 1.034 121.374 120.400 -0.099 0.000 2.685 238 D HA 0.296 4.935 4.640 -0.002 0.000 0.236 238 D C 0.453 176.737 176.300 -0.027 0.000 1.233 238 D CA 0.043 54.015 54.000 -0.046 0.000 0.760 238 D CB 1.982 42.763 40.800 -0.031 0.000 1.410 238 D HN 0.497 nan 8.370 nan 0.000 0.439 239 S N 0.255 115.974 115.700 0.031 0.000 2.593 239 S HA 0.137 4.605 4.470 -0.002 0.000 0.217 239 S C 0.729 175.348 174.600 0.031 0.000 0.966 239 S CA -0.261 57.962 58.200 0.038 0.000 0.914 239 S CB 0.194 63.445 63.200 0.086 0.000 0.776 239 S HN 0.245 nan 8.310 nan 0.000 0.523 240 S N 0.943 116.644 115.700 0.003 0.000 2.410 240 S HA 0.682 5.151 4.470 -0.002 0.000 0.304 240 S C 1.117 175.668 174.600 -0.082 0.000 1.095 240 S CA -0.239 57.936 58.200 -0.042 0.000 1.089 240 S CB 0.819 63.947 63.200 -0.120 0.000 0.968 240 S HN 0.463 nan 8.310 nan 0.000 0.480 241 A N 4.214 127.006 122.820 -0.046 0.000 1.902 241 A HA -0.083 4.235 4.320 -0.002 0.000 0.217 241 A C 1.946 179.493 177.584 -0.061 0.000 1.181 241 A CA 1.747 53.757 52.037 -0.045 0.000 0.623 241 A CB -0.734 18.252 19.000 -0.023 0.000 0.818 241 A HN 0.923 nan 8.150 nan 0.000 0.443 242 E N -0.078 120.084 120.200 -0.063 0.000 2.077 242 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 242 E C 2.082 178.615 176.600 -0.112 0.000 0.989 242 E CA 1.106 57.467 56.400 -0.064 0.000 0.800 242 E CB -0.270 29.407 29.700 -0.039 0.000 0.746 242 E HN 0.533 nan 8.360 nan 0.000 0.452 243 A N 1.020 123.711 122.820 -0.216 0.000 1.898 243 A HA -0.114 4.204 4.320 -0.002 0.000 0.216 243 A C 2.191 179.657 177.584 -0.196 0.000 1.181 243 A CA 1.038 52.873 52.037 -0.337 0.000 0.620 243 A CB -0.588 17.932 19.000 -0.800 0.000 0.819 243 A HN 0.329 nan 8.150 nan 0.000 0.442 244 L N -1.352 119.783 121.223 -0.148 0.000 2.275 244 L HA -0.111 4.228 4.340 -0.002 0.000 0.215 244 L C 2.769 179.606 176.870 -0.055 0.000 1.119 244 L CA 0.874 55.661 54.840 -0.087 0.000 0.790 244 L CB -0.418 41.601 42.059 -0.068 0.000 0.919 244 L HN 0.377 nan 8.230 nan 0.000 0.443 245 R N -0.135 120.332 120.500 -0.054 0.000 2.075 245 R HA -0.160 4.178 4.340 -0.002 0.000 0.232 245 R C 2.427 178.713 176.300 -0.024 0.000 1.126 245 R CA 1.087 57.168 56.100 -0.032 0.000 0.963 245 R CB -0.127 30.156 30.300 -0.029 0.000 0.858 245 R HN 0.093 nan 8.270 nan 0.000 0.435 246 R N 0.940 121.423 120.500 -0.030 0.000 2.081 246 R HA -0.045 4.293 4.340 -0.002 0.000 0.235 246 R C 1.915 178.215 176.300 -0.000 0.000 1.131 246 R CA 1.844 57.940 56.100 -0.008 0.000 0.960 246 R CB -0.678 29.623 30.300 0.001 0.000 0.856 246 R HN 0.221 nan 8.270 nan 0.000 0.436 247 A N 0.352 123.162 122.820 -0.016 0.000 1.883 247 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 247 A C 2.161 179.746 177.584 0.001 0.000 1.186 247 A CA 1.891 53.924 52.037 -0.007 0.000 0.624 247 A CB -0.702 18.286 19.000 -0.021 0.000 0.822 247 A HN 0.583 nan 8.150 nan 0.000 0.444 248 E N -0.401 119.796 120.200 -0.005 0.000 2.106 248 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 248 E C 1.957 178.560 176.600 0.005 0.000 0.984 248 E CA 1.237 57.637 56.400 0.001 0.000 0.806 248 E CB -0.085 29.613 29.700 -0.004 0.000 0.750 248 E HN 0.759 nan 8.360 nan 0.000 0.458 249 E N 0.093 120.296 120.200 0.005 0.000 2.072 249 E HA -0.156 4.192 4.350 -0.002 0.000 0.191 249 E C 1.912 178.522 176.600 0.017 0.000 0.985 249 E CA 0.805 57.211 56.400 0.008 0.000 0.801 249 E CB -0.033 29.671 29.700 0.007 0.000 0.750 249 E HN 0.232 nan 8.360 nan 0.000 0.452 250 N N 0.778 119.494 118.700 0.026 0.000 2.244 250 N HA -0.095 4.644 4.740 -0.002 0.000 0.183 250 N C 1.689 177.215 175.510 0.026 0.000 1.016 250 N CA 1.124 54.198 53.050 0.041 0.000 0.866 250 N CB -0.201 38.324 38.487 0.063 0.000 0.980 250 N HN 0.120 nan 8.380 nan 0.000 0.430 251 A N 1.127 123.959 122.820 0.019 0.000 1.898 251 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 251 A C 2.312 179.905 177.584 0.015 0.000 1.181 251 A CA 1.311 53.358 52.037 0.016 0.000 0.620 251 A CB -0.390 18.620 19.000 0.017 0.000 0.819 251 A HN 0.112 nan 8.150 nan 0.000 0.442 252 R N -0.495 120.013 120.500 0.013 0.000 2.081 252 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 252 R C 1.893 178.198 176.300 0.010 0.000 1.131 252 R CA 1.551 57.657 56.100 0.011 0.000 0.960 252 R CB -0.901 29.404 30.300 0.008 0.000 0.856 252 R HN 0.445 nan 8.270 nan 0.000 0.436 253 L N 0.767 121.996 121.223 0.011 0.000 2.127 253 L HA -0.114 4.224 4.340 -0.002 0.000 0.211 253 L C 0.978 177.852 176.870 0.007 0.000 1.089 253 L CA 1.906 56.751 54.840 0.008 0.000 0.757 253 L CB -0.403 41.663 42.059 0.011 0.000 0.899 253 L HN 0.268 nan 8.230 nan 0.000 0.434 254 N N -0.293 118.413 118.700 0.009 0.000 2.336 254 N HA 0.093 4.831 4.740 -0.002 0.000 0.189 254 N C 1.090 176.606 175.510 0.010 0.000 1.113 254 N CA 0.818 53.872 53.050 0.007 0.000 0.858 254 N CB 0.327 38.815 38.487 0.001 0.000 0.970 254 N HN 0.474 nan 8.380 nan 0.000 0.471 255 G N 1.460 110.267 108.800 0.011 0.000 2.198 255 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 255 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 255 G C -0.037 174.874 174.900 0.018 0.000 1.025 255 G CA -0.070 45.038 45.100 0.013 0.000 0.769 255 G HN 0.313 nan 8.290 nan 0.000 0.507 256 L N 1.008 122.243 121.223 0.020 0.000 2.397 256 L HA 0.453 4.791 4.340 -0.002 0.000 0.263 256 L C 1.818 178.706 176.870 0.030 0.000 1.136 256 L CA 0.106 54.963 54.840 0.028 0.000 1.019 256 L CB 0.627 42.703 42.059 0.029 0.000 1.352 256 L HN 0.196 nan 8.230 nan 0.000 0.420 257 G N 1.202 110.020 108.800 0.029 0.000 2.744 257 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.211 257 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.211 257 G C 1.124 176.045 174.900 0.035 0.000 1.143 257 G CA 0.030 45.147 45.100 0.027 0.000 0.788 257 G HN 0.704 nan 8.290 nan 0.000 0.534 258 N N 0.459 119.187 118.700 0.046 0.000 2.449 258 N HA 0.005 4.744 4.740 -0.002 0.000 0.191 258 N C -0.113 175.436 175.510 0.064 0.000 1.161 258 N CA 0.008 53.093 53.050 0.058 0.000 0.863 258 N CB 0.322 38.853 38.487 0.074 0.000 0.980 258 N HN 0.051 nan 8.380 nan 0.000 0.458 259 V N 2.123 122.068 119.914 0.052 0.000 2.370 259 V HA 0.322 4.441 4.120 -0.002 0.000 0.279 259 V C 0.228 176.343 176.094 0.034 0.000 1.029 259 V CA -0.932 61.396 62.300 0.047 0.000 0.870 259 V CB 0.967 32.814 31.823 0.041 0.000 0.984 259 V HN 0.361 nan 8.190 nan 0.000 0.451 260 R N 4.242 124.762 120.500 0.034 0.000 2.494 260 R HA 0.808 5.147 4.340 -0.002 0.000 0.305 260 R C -0.821 175.486 176.300 0.013 0.000 0.959 260 R CA -0.701 55.413 56.100 0.024 0.000 0.864 260 R CB 1.860 32.177 30.300 0.029 0.000 1.159 260 R HN 0.485 nan 8.270 nan 0.000 0.446 261 V N 1.240 121.155 119.914 0.002 0.000 2.743 261 V HA 0.636 4.755 4.120 -0.002 0.000 0.301 261 V C -0.582 175.503 176.094 -0.015 0.000 1.057 261 V CA -0.952 61.341 62.300 -0.011 0.000 1.006 261 V CB 1.299 33.112 31.823 -0.018 0.000 1.024 261 V HN 0.731 nan 8.190 nan 0.000 0.473 262 L N 2.681 123.888 121.223 -0.028 0.000 2.482 262 L HA 0.526 4.865 4.340 -0.002 0.000 0.269 262 L C -0.357 176.488 176.870 -0.042 0.000 0.967 262 L CA -0.272 54.550 54.840 -0.029 0.000 0.851 262 L CB 1.672 43.713 42.059 -0.030 0.000 1.242 262 L HN 0.986 nan 8.230 nan 0.000 0.404 263 E N 4.244 124.425 120.200 -0.032 0.000 2.105 263 E HA 0.668 5.016 4.350 -0.002 0.000 0.285 263 E C -0.995 175.588 176.600 -0.029 0.000 1.055 263 E CA 0.002 56.383 56.400 -0.031 0.000 0.843 263 E CB 0.682 30.369 29.700 -0.022 0.000 1.067 263 E HN 0.785 nan 8.360 nan 0.000 0.398 264 A N 4.522 127.318 122.820 -0.039 0.000 2.540 264 A HA 0.259 4.578 4.320 -0.002 0.000 0.291 264 A C -1.282 176.278 177.584 -0.040 0.000 1.083 264 A CA -0.905 51.111 52.037 -0.035 0.000 0.650 264 A CB 1.184 20.157 19.000 -0.045 0.000 1.292 264 A HN 0.643 nan 8.150 nan 0.000 0.435 265 N N 0.752 119.443 118.700 -0.015 0.000 2.430 265 N HA 0.333 5.072 4.740 -0.002 0.000 0.265 265 N C 1.188 176.666 175.510 -0.052 0.000 1.100 265 N CA 0.507 53.568 53.050 0.018 0.000 0.961 265 N CB 1.675 40.205 38.487 0.071 0.000 1.075 265 N HN 0.820 nan 8.380 nan 0.000 0.478 266 A N 4.919 127.631 122.820 -0.180 0.000 1.892 266 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 266 A C 1.671 179.067 177.584 -0.315 0.000 1.188 266 A CA 1.342 53.104 52.037 -0.459 0.000 0.631 266 A CB -0.753 17.567 19.000 -1.135 0.000 0.822 266 A HN 0.739 nan 8.150 nan 0.000 0.447 267 F N 0.702 120.617 119.950 -0.059 0.000 2.095 267 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 267 F C 2.316 178.093 175.800 -0.039 0.000 1.104 267 F CA 1.838 59.824 58.000 -0.022 0.000 1.232 267 F CB -0.437 38.557 39.000 -0.009 0.000 0.987 267 F HN 0.234 nan 8.300 nan 0.000 0.475 268 D N 0.143 120.630 120.400 0.145 0.000 2.097 268 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 268 D C 2.309 178.618 176.300 0.015 0.000 0.989 268 D CA 1.089 55.128 54.000 0.066 0.000 0.827 268 D CB -0.799 40.029 40.800 0.047 0.000 0.966 268 D HN 0.169 nan 8.370 nan 0.000 0.456 269 L N 1.181 122.389 121.223 -0.025 0.000 1.990 269 L HA -0.172 4.167 4.340 -0.002 0.000 0.213 269 L C 2.341 179.180 176.870 -0.051 0.000 1.072 269 L CA 1.451 56.261 54.840 -0.050 0.000 0.755 269 L CB -0.730 41.270 42.059 -0.098 0.000 0.889 269 L HN 0.002 nan 8.230 nan 0.000 0.432 270 L N -0.724 120.447 121.223 -0.086 0.000 2.013 270 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 270 L C 2.846 179.704 176.870 -0.020 0.000 1.073 270 L CA 1.954 56.747 54.840 -0.079 0.000 0.753 270 L CB -0.605 41.386 42.059 -0.113 0.000 0.890 270 L HN 0.357 nan 8.230 nan 0.000 0.432 271 R N -0.245 120.257 120.500 0.003 0.000 2.075 271 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 271 R C 2.599 178.910 176.300 0.018 0.000 1.126 271 R CA 1.019 57.130 56.100 0.019 0.000 0.963 271 R CB -0.138 30.182 30.300 0.033 0.000 0.858 271 R HN 0.145 nan 8.270 nan 0.000 0.435 272 R N 1.035 121.544 120.500 0.015 0.000 2.081 272 R HA -0.088 4.250 4.340 -0.002 0.000 0.235 272 R C 2.228 178.544 176.300 0.026 0.000 1.131 272 R CA 1.408 57.518 56.100 0.017 0.000 0.960 272 R CB -0.606 29.701 30.300 0.012 0.000 0.856 272 R HN 0.329 nan 8.270 nan 0.000 0.436 273 L N 0.559 121.802 121.223 0.034 0.000 2.083 273 L HA -0.172 4.166 4.340 -0.002 0.000 0.209 273 L C 2.495 179.407 176.870 0.071 0.000 1.083 273 L CA 1.586 56.468 54.840 0.070 0.000 0.752 273 L CB -0.455 41.673 42.059 0.116 0.000 0.899 273 L HN 0.168 nan 8.230 nan 0.000 0.433 274 E N 0.672 120.904 120.200 0.054 0.000 2.106 274 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 274 E C 2.011 178.631 176.600 0.032 0.000 0.984 274 E CA 1.215 57.643 56.400 0.047 0.000 0.806 274 E CB 0.057 29.777 29.700 0.033 0.000 0.750 274 E HN 0.045 nan 8.360 nan 0.000 0.458 275 K N 1.061 121.477 120.400 0.026 0.000 2.057 275 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 275 K C 1.293 177.904 176.600 0.017 0.000 1.049 275 K CA 1.777 58.075 56.287 0.020 0.000 0.931 275 K CB -0.175 32.335 32.500 0.017 0.000 0.714 275 K HN 0.430 nan 8.250 nan 0.000 0.440 276 E N -1.111 119.101 120.200 0.020 0.000 2.359 276 E HA 0.136 4.485 4.350 -0.002 0.000 0.187 276 E C 0.500 177.106 176.600 0.009 0.000 1.081 276 E CA 0.371 56.779 56.400 0.013 0.000 0.929 276 E CB -0.203 29.505 29.700 0.013 0.000 1.086 276 E HN 0.287 nan 8.360 nan 0.000 0.462 277 G N 1.423 110.232 108.800 0.014 0.000 2.203 277 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.263 277 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.263 277 G C -0.224 174.674 174.900 -0.004 0.000 1.012 277 G CA 0.348 45.453 45.100 0.007 0.000 0.749 277 G HN 0.466 nan 8.290 nan 0.000 0.512 278 E N 0.078 120.284 120.200 0.009 0.000 2.338 278 E HA 0.432 4.781 4.350 -0.002 0.000 0.272 278 E C 0.521 177.109 176.600 -0.019 0.000 1.029 278 E CA -0.179 56.199 56.400 -0.037 0.000 0.872 278 E CB 0.663 30.376 29.700 0.021 0.000 1.015 278 E HN 0.154 nan 8.360 nan 0.000 0.417 279 R N 2.071 122.467 120.500 -0.172 0.000 2.750 279 R HA 0.534 4.872 4.340 -0.002 0.000 0.281 279 R C -0.955 175.163 176.300 -0.302 0.000 0.972 279 R CA -0.743 55.309 56.100 -0.079 0.000 0.912 279 R CB 1.015 31.289 30.300 -0.043 0.000 1.187 279 R HN 0.372 nan 8.270 nan 0.000 0.464 280 F N -0.377 119.574 119.950 0.001 0.000 2.603 280 F HA 0.343 4.868 4.527 -0.002 0.000 0.317 280 F C 1.267 177.084 175.800 0.029 0.000 1.066 280 F CA -0.723 57.281 58.000 0.006 0.000 0.941 280 F CB 1.806 40.784 39.000 -0.036 0.000 1.291 280 F HN 0.408 nan 8.300 nan 0.000 0.472 281 D N 1.030 121.590 120.400 0.268 0.000 2.354 281 D HA 0.144 4.783 4.640 -0.002 0.000 0.209 281 D C -0.291 176.136 176.300 0.211 0.000 1.015 281 D CA 0.861 55.011 54.000 0.249 0.000 0.867 281 D CB 1.345 42.354 40.800 0.348 0.000 0.933 281 D HN 0.227 nan 8.370 nan 0.000 0.520 282 L N 0.616 121.901 121.223 0.104 0.000 2.592 282 L HA 0.294 4.633 4.340 -0.002 0.000 0.258 282 L C -2.055 174.706 176.870 -0.181 0.000 0.926 282 L CA -0.522 54.266 54.840 -0.086 0.000 0.885 282 L CB 2.394 44.312 42.059 -0.236 0.000 1.380 282 L HN -0.373 nan 8.230 nan 0.000 0.415 283 V N 4.765 124.565 119.914 -0.190 0.000 2.638 283 V HA 0.557 4.676 4.120 -0.002 0.000 0.306 283 V C -0.660 175.300 176.094 -0.224 0.000 1.052 283 V CA -0.618 61.534 62.300 -0.246 0.000 0.885 283 V CB 2.116 33.800 31.823 -0.230 0.000 0.999 283 V HN 0.462 nan 8.190 nan 0.000 0.424 284 V N 6.200 125.970 119.914 -0.241 0.000 2.417 284 V HA 0.515 4.633 4.120 -0.002 0.000 0.291 284 V C -0.377 175.592 176.094 -0.210 0.000 1.024 284 V CA -0.467 61.675 62.300 -0.263 0.000 0.861 284 V CB 1.721 33.334 31.823 -0.351 0.000 0.985 284 V HN 0.647 nan 8.190 nan 0.000 0.436 285 L N 4.372 125.493 121.223 -0.169 0.000 2.318 285 L HA 0.547 4.885 4.340 -0.002 0.000 0.277 285 L C -0.610 176.221 176.870 -0.066 0.000 1.008 285 L CA -0.217 54.607 54.840 -0.026 0.000 0.846 285 L CB 1.496 43.553 42.059 -0.002 0.000 1.220 285 L HN 0.620 nan 8.230 nan 0.000 0.423 286 D N 4.839 125.232 120.400 -0.012 0.000 2.749 286 D HA 0.239 4.878 4.640 -0.002 0.000 0.338 286 D C -2.331 173.851 176.300 -0.197 0.000 1.236 286 D CA -1.597 52.360 54.000 -0.072 0.000 0.845 286 D CB 1.036 41.835 40.800 -0.003 0.000 1.080 286 D HN 0.131 nan 8.370 nan 0.000 0.497 287 P HA 0.214 nan 4.420 nan 0.000 0.272 287 P C -2.441 174.464 177.300 -0.658 0.000 1.230 287 P CA -1.015 61.347 63.100 -1.230 0.000 0.788 287 P CB 0.398 31.005 31.700 -1.822 0.000 0.949 288 P HA 0.092 nan 4.420 nan 0.000 0.274 288 P C -0.438 176.737 177.300 -0.208 0.000 1.256 288 P CA -0.306 62.656 63.100 -0.231 0.000 0.795 288 P CB 0.253 31.897 31.700 -0.094 0.000 1.038 289 A N 1.396 124.180 122.820 -0.060 0.000 2.526 289 A HA 0.039 4.357 4.320 -0.002 0.000 0.267 289 A C 1.123 178.810 177.584 0.172 0.000 1.095 289 A CA -0.022 52.038 52.037 0.039 0.000 0.775 289 A CB -1.388 17.660 19.000 0.080 0.000 1.036 289 A HN 0.548 nan 8.150 nan 0.000 0.510 290 F N 1.962 121.898 119.950 -0.024 0.000 2.293 290 F HA 0.049 4.575 4.527 -0.002 0.000 0.297 290 F C 1.687 177.480 175.800 -0.011 0.000 1.089 290 F CA 0.613 58.527 58.000 -0.144 0.000 1.377 290 F CB 0.284 38.953 39.000 -0.553 0.000 1.051 290 F HN 0.629 nan 8.300 nan 0.000 0.511 291 A N 0.640 123.636 122.820 0.292 0.000 2.267 291 A HA 0.313 4.632 4.320 -0.002 0.000 0.315 291 A C 0.651 178.352 177.584 0.195 0.000 1.297 291 A CA -0.645 51.520 52.037 0.213 0.000 0.865 291 A CB 0.792 19.938 19.000 0.243 0.000 1.165 291 A HN -0.066 nan 8.150 nan 0.000 0.513 292 K N 2.237 122.725 120.400 0.146 0.000 2.020 292 K HA 0.062 4.381 4.320 -0.002 0.000 0.206 292 K C 1.244 177.966 176.600 0.203 0.000 1.038 292 K CA 1.389 57.774 56.287 0.164 0.000 0.947 292 K CB -0.147 32.417 32.500 0.106 0.000 0.744 292 K HN 0.742 nan 8.250 nan 0.000 0.442 293 G N 0.393 109.220 108.800 0.044 0.000 2.511 293 G HA2 0.139 4.098 3.960 -0.002 0.000 0.316 293 G HA3 0.139 4.098 3.960 -0.002 0.000 0.316 293 G C 0.417 174.995 174.900 -0.536 0.000 1.210 293 G CA -0.363 44.660 45.100 -0.128 0.000 0.969 293 G HN 0.101 nan 8.290 nan 0.000 0.492 294 K N -0.584 119.325 120.400 -0.818 0.000 2.365 294 K HA 0.011 4.330 4.320 -0.002 0.000 0.199 294 K C 1.801 178.226 176.600 -0.291 0.000 1.045 294 K CA 0.780 56.612 56.287 -0.757 0.000 0.962 294 K CB -0.054 32.173 32.500 -0.455 0.000 0.759 294 K HN 0.395 nan 8.250 nan 0.000 0.469 295 K N 0.059 120.341 120.400 -0.198 0.000 2.426 295 K HA -0.001 4.318 4.320 -0.002 0.000 0.193 295 K C 0.445 177.003 176.600 -0.069 0.000 1.028 295 K CA 0.474 56.699 56.287 -0.104 0.000 1.047 295 K CB 0.441 32.895 32.500 -0.077 0.000 0.821 295 K HN 0.153 nan 8.250 nan 0.000 0.513 296 D N 0.622 120.981 120.400 -0.069 0.000 2.350 296 D HA -0.024 4.614 4.640 -0.002 0.000 0.213 296 D C 1.751 178.070 176.300 0.032 0.000 1.031 296 D CA 0.310 54.301 54.000 -0.015 0.000 0.861 296 D CB 0.403 41.206 40.800 0.005 0.000 0.926 296 D HN -0.111 nan 8.370 nan 0.000 0.520 297 V N 1.959 121.887 119.914 0.024 0.000 2.231 297 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 297 V C 2.380 178.552 176.094 0.130 0.000 1.054 297 V CA 1.849 64.208 62.300 0.097 0.000 1.015 297 V CB -0.536 31.322 31.823 0.059 0.000 0.638 297 V HN 0.205 nan 8.190 nan 0.000 0.444 298 E N -0.286 119.948 120.200 0.057 0.000 2.086 298 E HA -0.322 4.027 4.350 -0.002 0.000 0.200 298 E C 2.430 179.086 176.600 0.094 0.000 1.012 298 E CA 1.870 58.298 56.400 0.046 0.000 0.812 298 E CB -0.291 29.405 29.700 -0.006 0.000 0.743 298 E HN 0.493 nan 8.360 nan 0.000 0.453 299 R N 0.556 121.090 120.500 0.057 0.000 2.092 299 R HA -0.088 4.251 4.340 -0.002 0.000 0.231 299 R C 2.281 178.616 176.300 0.059 0.000 1.119 299 R CA 1.158 57.276 56.100 0.031 0.000 0.970 299 R CB -0.149 30.137 30.300 -0.022 0.000 0.864 299 R HN 0.150 nan 8.270 nan 0.000 0.440 300 A N 0.119 123.012 122.820 0.122 0.000 1.902 300 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 300 A C 2.007 179.813 177.584 0.371 0.000 1.181 300 A CA 1.325 53.478 52.037 0.193 0.000 0.623 300 A CB -0.965 18.224 19.000 0.316 0.000 0.818 300 A HN 0.598 nan 8.150 nan 0.000 0.443 301 Y N 0.616 121.077 120.300 0.268 0.000 2.151 301 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 301 Y C 2.576 178.600 175.900 0.208 0.000 1.166 301 Y CA 2.355 60.616 58.100 0.268 0.000 1.163 301 Y CB -0.170 38.373 38.460 0.140 0.000 0.974 301 Y HN 0.283 nan 8.280 nan 0.000 0.511 302 R N -0.398 120.295 120.500 0.322 0.000 2.092 302 R HA -0.120 4.218 4.340 -0.002 0.000 0.231 302 R C 2.524 178.887 176.300 0.105 0.000 1.119 302 R CA 1.062 57.273 56.100 0.184 0.000 0.970 302 R CB -0.556 29.810 30.300 0.110 0.000 0.864 302 R HN 0.414 nan 8.270 nan 0.000 0.440 303 A N 0.304 123.160 122.820 0.059 0.000 1.898 303 A HA -0.161 4.157 4.320 -0.002 0.000 0.216 303 A C 1.743 179.484 177.584 0.263 0.000 1.181 303 A CA 1.104 53.139 52.037 -0.003 0.000 0.620 303 A CB -0.621 18.147 19.000 -0.387 0.000 0.819 303 A HN 0.260 nan 8.150 nan 0.000 0.442 304 Y N 0.074 120.575 120.300 0.334 0.000 2.145 304 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 304 Y C 2.439 178.360 175.900 0.034 0.000 1.145 304 Y CA 1.897 60.140 58.100 0.238 0.000 1.148 304 Y CB -0.311 38.185 38.460 0.060 0.000 0.981 304 Y HN 0.323 nan 8.280 nan 0.000 0.507 305 K N 0.530 120.982 120.400 0.086 0.000 2.103 305 K HA -0.268 4.050 4.320 -0.002 0.000 0.207 305 K C 2.142 178.759 176.600 0.029 0.000 1.048 305 K CA 1.846 58.109 56.287 -0.039 0.000 0.930 305 K CB -0.166 32.287 32.500 -0.078 0.000 0.716 305 K HN 0.430 nan 8.250 nan 0.000 0.444 306 E N 0.086 120.348 120.200 0.103 0.000 2.047 306 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 306 E C 1.932 178.612 176.600 0.133 0.000 0.987 306 E CA 1.121 57.592 56.400 0.119 0.000 0.799 306 E CB 0.009 29.806 29.700 0.161 0.000 0.752 306 E HN 0.199 nan 8.360 nan 0.000 0.449 307 V N 1.579 121.613 119.914 0.200 0.000 2.427 307 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 307 V C 1.847 177.954 176.094 0.021 0.000 1.051 307 V CA 1.896 64.245 62.300 0.081 0.000 1.048 307 V CB -0.496 31.358 31.823 0.052 0.000 0.666 307 V HN 0.336 nan 8.190 nan 0.000 0.456 308 N N -0.117 118.595 118.700 0.020 0.000 2.216 308 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 308 N C 1.745 177.204 175.510 -0.085 0.000 1.017 308 N CA 1.671 54.683 53.050 -0.062 0.000 0.861 308 N CB -0.158 38.254 38.487 -0.125 0.000 0.986 308 N HN 0.477 nan 8.380 nan 0.000 0.428 309 L N 2.074 123.260 121.223 -0.062 0.000 2.046 309 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 309 L C 2.202 179.040 176.870 -0.053 0.000 1.077 309 L CA 1.536 56.334 54.840 -0.070 0.000 0.747 309 L CB -0.318 41.710 42.059 -0.051 0.000 0.896 309 L HN -0.021 nan 8.230 nan 0.000 0.432 310 R N -0.539 119.944 120.500 -0.029 0.000 2.092 310 R HA -0.044 4.294 4.340 -0.002 0.000 0.231 310 R C 2.262 178.533 176.300 -0.048 0.000 1.119 310 R CA 1.117 57.200 56.100 -0.027 0.000 0.970 310 R CB -0.597 29.696 30.300 -0.013 0.000 0.864 310 R HN 0.538 nan 8.270 nan 0.000 0.440 311 A N 1.354 124.132 122.820 -0.070 0.000 1.902 311 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 311 A C 2.131 179.671 177.584 -0.073 0.000 1.181 311 A CA 1.152 53.133 52.037 -0.094 0.000 0.623 311 A CB -0.446 18.489 19.000 -0.109 0.000 0.818 311 A HN 0.168 nan 8.150 nan 0.000 0.443 312 I N -0.553 119.970 120.570 -0.077 0.000 2.286 312 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 312 I C 2.195 178.291 176.117 -0.035 0.000 1.115 312 I CA 1.412 62.669 61.300 -0.070 0.000 1.392 312 I CB -0.241 37.696 38.000 -0.105 0.000 1.065 312 I HN 0.286 nan 8.210 nan 0.000 0.418 313 K N 0.556 120.938 120.400 -0.029 0.000 2.365 313 K HA -0.028 4.291 4.320 -0.002 0.000 0.199 313 K C 1.782 178.397 176.600 0.025 0.000 1.045 313 K CA 0.832 57.117 56.287 -0.004 0.000 0.962 313 K CB 0.061 32.557 32.500 -0.006 0.000 0.759 313 K HN 0.357 nan 8.250 nan 0.000 0.469 314 L N 0.784 122.027 121.223 0.034 0.000 2.509 314 L HA 0.095 4.434 4.340 -0.002 0.000 0.222 314 L C 0.482 177.429 176.870 0.127 0.000 1.123 314 L CA -0.031 54.870 54.840 0.102 0.000 0.856 314 L CB 0.097 42.229 42.059 0.121 0.000 0.985 314 L HN 0.065 nan 8.230 nan 0.000 0.456 315 L N 0.476 121.741 121.223 0.070 0.000 2.326 315 L HA 0.222 4.561 4.340 -0.002 0.000 0.278 315 L C 0.180 177.085 176.870 0.059 0.000 1.092 315 L CA -0.247 54.636 54.840 0.072 0.000 0.810 315 L CB 1.000 43.080 42.059 0.035 0.000 1.153 315 L HN 0.025 nan 8.230 nan 0.000 0.439 316 K N 1.416 121.856 120.400 0.066 0.000 2.098 316 K HA 0.238 4.556 4.320 -0.002 0.000 0.244 316 K C -0.242 176.388 176.600 0.050 0.000 1.014 316 K CA -0.779 55.538 56.287 0.051 0.000 0.917 316 K CB 0.677 33.207 32.500 0.050 0.000 1.072 316 K HN 0.457 nan 8.250 nan 0.000 0.477 317 E N 0.160 120.385 120.200 0.043 0.000 2.415 317 E HA 0.006 4.355 4.350 -0.002 0.000 0.263 317 E C 0.426 177.058 176.600 0.053 0.000 0.995 317 E CA 0.805 57.231 56.400 0.043 0.000 0.915 317 E CB 0.064 29.785 29.700 0.036 0.000 0.951 317 E HN 0.725 nan 8.360 nan 0.000 0.449 318 G N 2.823 111.659 108.800 0.059 0.000 2.175 318 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 318 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 318 G C 0.481 175.432 174.900 0.083 0.000 0.982 318 G CA -0.136 45.008 45.100 0.073 0.000 0.641 318 G HN 0.886 nan 8.290 nan 0.000 0.527 319 G N -0.261 108.582 108.800 0.073 0.000 2.594 319 G HA2 0.494 4.453 3.960 -0.002 0.000 0.243 319 G HA3 0.494 4.453 3.960 -0.002 0.000 0.243 319 G C 0.037 174.959 174.900 0.036 0.000 1.229 319 G CA -0.157 44.986 45.100 0.072 0.000 0.843 319 G HN 0.432 nan 8.290 nan 0.000 0.578 320 I N 1.059 121.625 120.570 -0.008 0.000 2.404 320 I HA 0.309 4.477 4.170 -0.002 0.000 0.293 320 I C -0.586 175.462 176.117 -0.115 0.000 0.992 320 I CA -0.762 60.467 61.300 -0.117 0.000 1.149 320 I CB 1.489 39.267 38.000 -0.370 0.000 1.315 320 I HN 0.268 nan 8.210 nan 0.000 0.446 321 L N 6.584 127.768 121.223 -0.065 0.000 2.319 321 L HA 0.754 5.093 4.340 -0.002 0.000 0.281 321 L C -0.334 176.494 176.870 -0.070 0.000 1.005 321 L CA -0.201 54.611 54.840 -0.048 0.000 0.828 321 L CB 1.366 43.434 42.059 0.015 0.000 1.227 321 L HN 0.666 nan 8.230 nan 0.000 0.415 322 A N 3.483 126.191 122.820 -0.186 0.000 2.267 322 A HA 0.711 5.030 4.320 -0.002 0.000 0.315 322 A C -0.329 177.034 177.584 -0.368 0.000 1.297 322 A CA -0.356 51.465 52.037 -0.359 0.000 0.865 322 A CB 0.851 19.690 19.000 -0.268 0.000 1.165 322 A HN 0.672 nan 8.150 nan 0.000 0.513 323 T N 1.052 115.385 114.554 -0.368 0.000 2.876 323 T HA 0.775 5.123 4.350 -0.002 0.000 0.289 323 T C -0.414 174.236 174.700 -0.083 0.000 1.014 323 T CA 0.333 62.337 62.100 -0.160 0.000 0.986 323 T CB 1.282 70.129 68.868 -0.034 0.000 1.021 323 T HN 1.667 nan 8.240 nan 0.000 0.458 324 A N 2.260 125.068 122.820 -0.019 0.000 2.564 324 A HA 0.923 5.241 4.320 -0.002 0.000 0.288 324 A C -0.740 176.689 177.584 -0.259 0.000 1.164 324 A CA -0.734 51.221 52.037 -0.136 0.000 0.712 324 A CB 1.799 20.835 19.000 0.059 0.000 1.303 324 A HN 1.006 nan 8.150 nan 0.000 0.418 325 S N -1.252 114.132 115.700 -0.527 0.000 2.566 325 S HA 0.439 4.907 4.470 -0.002 0.000 0.273 325 S C -0.260 174.165 174.600 -0.292 0.000 1.157 325 S CA 0.027 57.957 58.200 -0.451 0.000 0.938 325 S CB 0.970 63.696 63.200 -0.791 0.000 1.087 325 S HN 1.957 nan 8.310 nan 0.000 0.474 326 C N 2.146 121.387 119.300 -0.099 0.000 2.760 326 C HA 0.593 5.051 4.460 -0.002 0.000 0.293 326 C C 0.400 175.465 174.990 0.126 0.000 1.383 326 C CA -0.571 58.495 59.018 0.081 0.000 1.771 326 C CB -1.736 26.078 27.740 0.125 0.000 2.353 326 C HN 0.603 nan 8.230 nan 0.000 0.578 327 S N 2.146 117.880 115.700 0.055 0.000 2.410 327 S HA 0.205 4.673 4.470 -0.002 0.000 0.304 327 S C 1.326 175.954 174.600 0.047 0.000 1.095 327 S CA -0.170 58.090 58.200 0.100 0.000 1.089 327 S CB 0.053 63.352 63.200 0.164 0.000 0.968 327 S HN 0.779 nan 8.310 nan 0.000 0.480 328 H N 3.240 122.319 119.070 0.015 0.000 2.521 328 H HA -0.001 4.553 4.556 -0.002 0.000 0.286 328 H C 0.129 175.394 175.328 -0.106 0.000 1.034 328 H CA 0.856 56.867 56.048 -0.062 0.000 1.278 328 H CB -0.173 29.566 29.762 -0.040 0.000 1.386 328 H HN 0.643 nan 8.280 nan 0.000 0.567 332 E N 0.529 120.753 120.200 0.039 0.000 2.085 332 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 332 E C -0.995 175.794 176.600 0.315 0.000 0.994 332 E CA 1.611 58.119 56.400 0.180 0.000 0.801 332 E CB -0.812 29.050 29.700 0.269 0.000 0.743 332 E HN 0.528 nan 8.360 nan 0.000 0.453 333 P HA -0.144 nan 4.420 nan 0.000 0.216 333 P C 1.277 178.707 177.300 0.217 0.000 1.153 333 P CA 1.090 64.321 63.100 0.219 0.000 0.848 333 P CB -0.006 31.781 31.700 0.146 0.000 0.787 334 L N -2.530 118.812 121.223 0.197 0.000 2.056 334 L HA -0.164 4.174 4.340 -0.002 0.000 0.207 334 L C 2.379 179.371 176.870 0.204 0.000 1.078 334 L CA 1.216 56.209 54.840 0.255 0.000 0.749 334 L CB -0.810 41.404 42.059 0.259 0.000 0.901 334 L HN -0.059 nan 8.230 nan 0.000 0.433 335 F N 0.134 120.038 119.950 -0.077 0.000 2.046 335 F HA -0.303 4.223 4.527 -0.002 0.000 0.297 335 F C 2.333 177.956 175.800 -0.295 0.000 1.123 335 F CA 1.681 59.497 58.000 -0.306 0.000 1.199 335 F CB -0.591 38.144 39.000 -0.443 0.000 0.972 335 F HN -0.049 nan 8.300 nan 0.000 0.474 336 Y N 0.444 120.718 120.300 -0.044 0.000 2.352 336 Y HA 0.109 4.657 4.550 -0.002 0.000 0.292 336 Y C 1.891 177.718 175.900 -0.122 0.000 1.136 336 Y CA 0.288 58.313 58.100 -0.124 0.000 1.227 336 Y CB -1.347 37.147 38.460 0.057 0.000 0.991 336 Y HN 0.135 nan 8.280 nan 0.000 0.545 340 A N 0.412 123.086 122.820 -0.244 0.000 1.902 340 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 340 A C 1.859 179.367 177.584 -0.126 0.000 1.181 340 A CA 2.309 54.252 52.037 -0.157 0.000 0.623 340 A CB -0.343 18.621 19.000 -0.060 0.000 0.818 340 A HN 0.658 nan 8.150 nan 0.000 0.443 341 E N -0.407 119.734 120.200 -0.099 0.000 2.077 341 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 341 E C 2.337 178.874 176.600 -0.104 0.000 0.989 341 E CA 0.918 57.281 56.400 -0.062 0.000 0.800 341 E CB -0.255 29.448 29.700 0.005 0.000 0.746 341 E HN 0.620 nan 8.360 nan 0.000 0.452 342 A N 1.366 124.094 122.820 -0.154 0.000 1.902 342 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 342 A C 2.362 179.842 177.584 -0.174 0.000 1.181 342 A CA 1.648 53.589 52.037 -0.160 0.000 0.623 342 A CB -0.560 18.328 19.000 -0.187 0.000 0.818 342 A HN 0.298 nan 8.150 nan 0.000 0.443 343 A N -0.644 122.056 122.820 -0.201 0.000 1.902 343 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 343 A C 2.124 179.624 177.584 -0.140 0.000 1.181 343 A CA 1.651 53.577 52.037 -0.184 0.000 0.623 343 A CB -0.582 18.286 19.000 -0.220 0.000 0.818 343 A HN 0.647 nan 8.150 nan 0.000 0.443 344 Q N -0.510 119.218 119.800 -0.120 0.000 2.084 344 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 344 Q C 1.383 177.281 176.000 -0.170 0.000 0.978 344 Q CA 1.496 57.249 55.803 -0.084 0.000 0.844 344 Q CB -0.227 28.483 28.738 -0.047 0.000 0.898 344 Q HN 0.568 nan 8.270 nan 0.000 0.426 345 D N 0.173 120.451 120.400 -0.203 0.000 2.219 345 D HA -0.071 4.568 4.640 -0.002 0.000 0.205 345 D C 1.307 177.299 176.300 -0.513 0.000 0.970 345 D CA 1.086 54.906 54.000 -0.300 0.000 0.851 345 D CB -0.017 40.683 40.800 -0.165 0.000 0.943 345 D HN 0.257 nan 8.370 nan 0.000 0.488 346 A N 0.003 122.612 122.820 -0.353 0.000 2.251 346 A HA -0.039 4.280 4.320 -0.002 0.000 0.209 346 A C -0.015 177.442 177.584 -0.212 0.000 1.187 346 A CA 0.100 51.974 52.037 -0.270 0.000 0.823 346 A CB -0.459 18.456 19.000 -0.140 0.000 0.846 346 A HN 0.262 nan 8.150 nan 0.000 0.486 347 H N -0.568 118.486 119.070 -0.027 0.000 2.791 347 H HA -0.113 4.442 4.556 -0.002 0.000 0.302 347 H C -0.518 174.797 175.328 -0.021 0.000 1.198 347 H CA 1.134 57.170 56.048 -0.020 0.000 1.145 347 H CB -1.393 28.362 29.762 -0.012 0.000 1.385 347 H HN 0.472 nan 8.280 nan 0.000 0.409 348 R N 0.540 121.058 120.500 0.029 0.000 2.534 348 R HA 0.396 4.734 4.340 -0.002 0.000 0.301 348 R C 0.065 176.359 176.300 -0.009 0.000 0.961 348 R CA -1.327 54.779 56.100 0.010 0.000 0.871 348 R CB 2.084 32.373 30.300 -0.018 0.000 1.170 348 R HN 0.058 nan 8.270 nan 0.000 0.446 349 L N 4.192 125.420 121.223 0.008 0.000 2.281 349 L HA 0.368 4.707 4.340 -0.002 0.000 0.285 349 L C -0.861 176.014 176.870 0.008 0.000 1.074 349 L CA 0.149 54.994 54.840 0.007 0.000 0.817 349 L CB 0.408 42.480 42.059 0.022 0.000 1.168 349 L HN 0.454 nan 8.230 nan 0.000 0.434 350 L N 5.910 127.131 121.223 -0.004 0.000 2.313 350 L HA 0.560 4.899 4.340 -0.002 0.000 0.283 350 L C 0.052 176.991 176.870 0.114 0.000 1.013 350 L CA -0.684 54.175 54.840 0.032 0.000 0.816 350 L CB 1.610 43.619 42.059 -0.084 0.000 1.236 350 L HN 0.642 nan 8.230 nan 0.000 0.419 351 R N 2.036 122.628 120.500 0.153 0.000 2.349 351 R HA 0.475 4.814 4.340 -0.002 0.000 0.299 351 R C -0.981 175.454 176.300 0.226 0.000 1.027 351 R CA -0.616 55.577 56.100 0.155 0.000 0.958 351 R CB 1.651 32.019 30.300 0.113 0.000 1.047 351 R HN 0.400 nan 8.270 nan 0.000 0.468 352 V N 5.976 125.999 119.914 0.181 0.000 2.427 352 V HA 0.010 4.128 4.120 -0.002 0.000 0.268 352 V C 1.164 177.265 176.094 0.012 0.000 1.046 352 V CA -0.043 62.307 62.300 0.082 0.000 0.970 352 V CB 1.243 33.094 31.823 0.045 0.000 1.001 352 V HN 0.741 nan 8.190 nan 0.000 0.476 353 V N 3.822 123.712 119.914 -0.040 0.000 2.426 353 V HA 0.120 4.238 4.120 -0.002 0.000 0.242 353 V C 0.706 176.821 176.094 0.035 0.000 1.036 353 V CA 1.144 63.486 62.300 0.070 0.000 1.044 353 V CB -0.011 31.929 31.823 0.195 0.000 0.688 353 V HN 0.963 nan 8.190 nan 0.000 0.462 354 E N -0.695 119.444 120.200 -0.102 0.000 2.381 354 E HA 0.327 4.676 4.350 -0.002 0.000 0.286 354 E C -1.347 175.137 176.600 -0.194 0.000 0.960 354 E CA -0.591 55.732 56.400 -0.128 0.000 0.793 354 E CB 1.471 31.070 29.700 -0.168 0.000 1.225 354 E HN 0.179 nan 8.360 nan 0.000 0.420 355 K N 3.774 124.107 120.400 -0.111 0.000 2.293 355 K HA 0.523 4.841 4.320 -0.002 0.000 0.267 355 K C -0.367 176.245 176.600 0.020 0.000 1.010 355 K CA -0.496 55.783 56.287 -0.014 0.000 0.875 355 K CB 1.433 33.905 32.500 -0.045 0.000 1.106 355 K HN 0.394 nan 8.250 nan 0.000 0.450 356 R N 0.434 120.986 120.500 0.087 0.000 3.076 356 R HA 0.671 5.010 4.340 -0.002 0.000 0.239 356 R C 0.141 176.512 176.300 0.119 0.000 1.392 356 R CA -0.977 55.172 56.100 0.081 0.000 1.044 356 R CB 1.536 31.884 30.300 0.079 0.000 1.389 356 R HN 0.694 nan 8.270 nan 0.000 0.498 357 G N -0.449 108.383 108.800 0.054 0.000 2.795 357 G HA2 0.116 4.075 3.960 -0.002 0.000 0.127 357 G HA3 0.116 4.075 3.960 -0.002 0.000 0.127 357 G C -1.395 173.460 174.900 -0.075 0.000 1.203 357 G CA -0.653 44.458 45.100 0.019 0.000 1.145 357 G HN 0.356 nan 8.290 nan 0.000 0.580 358 Q N 1.749 121.477 119.800 -0.119 0.000 2.327 358 Q HA 0.395 4.734 4.340 -0.002 0.000 0.254 358 Q C -2.000 173.944 176.000 -0.093 0.000 0.952 358 Q CA -1.343 54.356 55.803 -0.174 0.000 0.884 358 Q CB 1.420 30.027 28.738 -0.217 0.000 1.224 358 Q HN 0.352 nan 8.270 nan 0.000 0.422 359 P HA -0.042 nan 4.420 nan 0.000 0.274 359 P C 0.174 177.516 177.300 0.071 0.000 1.256 359 P CA -0.290 62.834 63.100 0.041 0.000 0.795 359 P CB 0.428 32.157 31.700 0.048 0.000 1.038 360 F N 1.073 121.030 119.950 0.011 0.000 2.192 360 F HA -0.192 4.333 4.527 -0.003 0.000 0.301 360 F C 1.241 177.034 175.800 -0.011 0.000 1.079 360 F CA 1.858 59.855 58.000 -0.006 0.000 1.303 360 F CB -1.580 37.411 39.000 -0.015 0.000 1.024 360 F HN 0.175 nan 8.300 nan 0.000 0.494 361 D N -1.277 118.443 120.400 -1.134 0.000 2.349 361 D HA -0.124 4.515 4.640 -0.002 0.000 0.224 361 D C 0.238 176.129 176.300 -0.682 0.000 1.029 361 D CA 0.526 53.931 54.000 -0.993 0.000 0.879 361 D CB -1.237 39.002 40.800 -0.936 0.000 0.906 361 D HN 0.565 nan 8.370 nan 0.000 0.528 362 H N 1.141 119.916 119.070 -0.491 0.000 2.386 362 H HA 0.225 4.780 4.556 -0.002 0.000 0.232 362 H C -2.277 172.873 175.328 -0.297 0.000 1.416 362 H CA -1.445 54.167 56.048 -0.728 0.000 1.285 362 H CB 0.946 30.338 29.762 -0.618 0.000 1.625 362 H HN 0.165 nan 8.280 nan 0.000 0.521 363 P HA -0.072 nan 4.420 nan 0.000 0.264 363 P C 0.246 177.612 177.300 0.110 0.000 1.179 363 P CA 0.239 63.369 63.100 0.049 0.000 0.763 363 P CB 1.604 33.324 31.700 0.034 0.000 0.806 364 V N 4.717 124.645 119.914 0.023 0.000 2.581 364 V HA 0.340 4.459 4.120 -0.002 0.000 0.303 364 V C 0.541 176.622 176.094 -0.021 0.000 1.041 364 V CA -0.791 61.508 62.300 -0.001 0.000 0.907 364 V CB 1.635 33.397 31.823 -0.101 0.000 0.994 364 V HN 0.371 nan 8.190 nan 0.000 0.442 365 L N 4.365 125.576 121.223 -0.020 0.000 2.296 365 L HA 0.347 4.685 4.340 -0.002 0.000 0.286 365 L C 0.945 177.810 176.870 -0.009 0.000 1.023 365 L CA -0.520 54.304 54.840 -0.026 0.000 0.812 365 L CB 1.605 43.631 42.059 -0.055 0.000 1.223 365 L HN 0.576 nan 8.230 nan 0.000 0.421 366 L N 3.705 124.919 121.223 -0.015 0.000 2.042 366 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 366 L C 1.686 178.562 176.870 0.009 0.000 1.076 366 L CA 2.022 56.860 54.840 -0.004 0.000 0.749 366 L CB -0.370 41.682 42.059 -0.012 0.000 0.893 366 L HN 0.667 nan 8.230 nan 0.000 0.432 367 N N -1.903 116.793 118.700 -0.006 0.000 2.515 367 N HA -0.059 4.680 4.740 -0.002 0.000 0.185 367 N C 0.008 175.512 175.510 -0.010 0.000 1.109 367 N CA 0.625 53.671 53.050 -0.006 0.000 0.903 367 N CB -0.232 38.231 38.487 -0.040 0.000 0.969 367 N HN 0.508 nan 8.380 nan 0.000 0.450 368 H N -0.377 118.587 119.070 -0.176 0.000 2.423 368 H HA 0.265 4.820 4.556 -0.002 0.000 0.237 368 H C -2.012 173.200 175.328 -0.193 0.000 1.391 368 H CA -1.993 53.823 56.048 -0.387 0.000 1.453 368 H CB 1.066 30.468 29.762 -0.599 0.000 1.484 368 H HN -0.091 nan 8.280 nan 0.000 0.505 369 P HA -0.246 nan 4.420 nan 0.000 0.218 369 P C 0.961 178.320 177.300 0.098 0.000 1.154 369 P CA 1.395 64.547 63.100 0.088 0.000 0.872 369 P CB 0.382 32.147 31.700 0.109 0.000 0.790 370 E N -1.349 118.847 120.200 -0.006 0.000 2.331 370 E HA -0.146 4.202 4.350 -0.002 0.000 0.199 370 E C 1.817 178.420 176.600 0.005 0.000 1.008 370 E CA 1.688 58.005 56.400 -0.137 0.000 0.843 370 E CB -1.082 28.492 29.700 -0.210 0.000 0.761 370 E HN 0.457 nan 8.360 nan 0.000 0.507 371 T N -2.608 112.011 114.554 0.108 0.000 3.035 371 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 371 T C 0.757 175.606 174.700 0.248 0.000 1.109 371 T CA 0.502 62.678 62.100 0.126 0.000 1.119 371 T CB -0.258 68.618 68.868 0.014 0.000 0.900 371 T HN 0.272 nan 8.240 nan 0.000 0.503 372 H N 0.385 119.509 119.070 0.089 0.000 2.741 372 H HA 0.348 4.903 4.556 -0.002 0.000 0.282 372 H C 0.151 175.534 175.328 0.092 0.000 1.122 372 H CA -1.055 55.008 56.048 0.026 0.000 1.293 372 H CB 0.364 30.136 29.762 0.017 0.000 1.415 372 H HN 0.508 nan 8.280 nan 0.000 0.472 373 Y N 3.376 123.734 120.300 0.097 0.000 2.452 373 Y HA 0.232 4.781 4.550 -0.002 0.000 0.262 373 Y C -0.815 175.021 175.900 -0.107 0.000 1.089 373 Y CA -0.628 57.466 58.100 -0.010 0.000 1.262 373 Y CB 0.446 38.949 38.460 0.072 0.000 1.236 373 Y HN 0.328 nan 8.280 nan 0.000 0.512 374 L N 2.571 123.482 121.223 -0.520 0.000 2.282 374 L HA 0.608 4.947 4.340 -0.002 0.000 0.288 374 L C -1.362 175.363 176.870 -0.242 0.000 1.033 374 L CA -0.922 53.722 54.840 -0.327 0.000 0.807 374 L CB 1.252 43.076 42.059 -0.390 0.000 1.209 374 L HN 0.041 nan 8.230 nan 0.000 0.423 375 K N 5.061 125.249 120.400 -0.353 0.000 2.324 375 K HA 0.613 4.931 4.320 -0.002 0.000 0.253 375 K C -1.616 174.798 176.600 -0.310 0.000 0.932 375 K CA -0.118 55.930 56.287 -0.398 0.000 0.799 375 K CB 1.821 33.770 32.500 -0.918 0.000 1.154 375 K HN 0.422 nan 8.250 nan 0.000 0.425 376 F N 1.562 121.384 119.950 -0.214 0.000 2.585 376 F HA 0.694 5.220 4.527 -0.001 0.000 0.319 376 F C -1.417 174.381 175.800 -0.005 0.000 1.165 376 F CA -0.440 57.497 58.000 -0.106 0.000 0.949 376 F CB 1.389 40.347 39.000 -0.070 0.000 1.218 376 F HN 0.581 nan 8.300 nan 0.000 0.453 377 A N 4.794 127.361 122.820 -0.420 0.000 2.435 377 A HA 0.863 5.181 4.320 -0.002 0.000 0.304 377 A C -1.975 175.198 177.584 -0.685 0.000 1.064 377 A CA -0.738 51.073 52.037 -0.376 0.000 0.727 377 A CB 1.795 20.768 19.000 -0.045 0.000 1.284 377 A HN 0.572 nan 8.150 nan 0.000 0.415 378 V N 1.769 121.261 119.914 -0.703 0.000 2.540 378 V HA 0.688 4.807 4.120 -0.002 0.000 0.302 378 V C -1.082 174.643 176.094 -0.614 0.000 1.035 378 V CA -0.249 61.766 62.300 -0.475 0.000 0.873 378 V CB 0.942 32.711 31.823 -0.092 0.000 0.992 378 V HN 0.741 nan 8.190 nan 0.000 0.428 379 F N 1.855 121.764 119.950 -0.069 0.000 2.620 379 F HA 0.684 5.210 4.527 -0.002 0.000 0.320 379 F C -0.004 175.773 175.800 -0.037 0.000 1.069 379 F CA -0.752 57.230 58.000 -0.030 0.000 0.953 379 F CB 1.993 40.963 39.000 -0.049 0.000 1.322 379 F HN 0.383 nan 8.300 nan 0.000 0.479 380 Q N 1.162 121.085 119.800 0.206 0.000 2.337 380 Q HA 0.596 4.934 4.340 -0.002 0.000 0.270 380 Q C -1.750 174.311 176.000 0.102 0.000 1.043 380 Q CA -0.794 55.081 55.803 0.120 0.000 0.794 380 Q CB 2.389 31.201 28.738 0.124 0.000 1.281 380 Q HN 0.586 nan 8.270 nan 0.000 0.446 381 V N 5.515 125.470 119.914 0.068 0.000 2.508 381 V HA 0.156 4.275 4.120 -0.002 0.000 0.281 381 V C 0.471 176.596 176.094 0.053 0.000 1.041 381 V CA 0.140 62.469 62.300 0.048 0.000 1.016 381 V CB 0.315 32.159 31.823 0.034 0.000 0.984 381 V HN 0.730 nan 8.190 nan 0.000 0.478 382 L N 0.000 121.251 121.223 0.047 0.000 2.949 382 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 382 L CA 0.000 54.867 54.840 0.045 0.000 0.813 382 L CB 0.000 42.086 42.059 0.045 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502