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 1c9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVRVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTQXD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSYSSIAQG LEWAGNNGMH VASLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGS XXXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT XMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAAAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 Q N 1.193 120.968 119.800 -0.042 0.000 2.243 2 Q HA 0.662 4.991 4.340 -0.018 0.000 0.252 2 Q C 0.023 175.988 176.000 -0.058 0.000 0.909 2 Q CA -0.011 55.757 55.803 -0.059 0.000 0.922 2 Q CB 0.986 29.705 28.738 -0.032 0.000 1.215 2 Q HN 1.160 nan 8.270 nan 0.000 0.427 3 S N 1.641 117.289 115.700 -0.087 0.000 2.578 3 S HA 0.644 5.104 4.470 -0.018 0.000 0.301 3 S C -0.660 173.916 174.600 -0.039 0.000 1.091 3 S CA -0.867 57.299 58.200 -0.057 0.000 1.032 3 S CB 1.787 64.949 63.200 -0.064 0.000 1.064 3 S HN 0.417 nan 8.310 nan 0.000 0.508 4 V N 3.025 122.936 119.914 -0.005 0.000 2.328 4 V HA 0.386 4.495 4.120 -0.018 0.000 0.278 4 V C -2.274 173.835 176.094 0.024 0.000 1.021 4 V CA -1.686 60.619 62.300 0.008 0.000 0.838 4 V CB 0.412 32.250 31.823 0.024 0.000 0.999 4 V HN 0.794 nan 8.190 nan 0.000 0.447 5 P HA -0.039 nan 4.420 nan 0.000 0.266 5 P C 1.017 178.337 177.300 0.033 0.000 1.193 5 P CA -0.174 62.941 63.100 0.025 0.000 0.770 5 P CB 0.424 32.101 31.700 -0.038 0.000 0.836 6 W N 2.275 123.604 121.300 0.049 0.000 2.342 6 W HA -0.136 4.525 4.660 0.002 0.000 0.297 6 W C 1.295 177.843 176.519 0.049 0.000 1.213 6 W CA 1.491 58.859 57.345 0.038 0.000 1.251 6 W CB -2.040 27.436 29.460 0.027 0.000 1.136 6 W HN 0.417 nan 8.180 nan 0.000 0.526 7 G N 2.179 110.326 108.800 -1.088 0.000 2.422 7 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.218 7 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.218 7 G C 1.500 176.240 174.900 -0.266 0.000 1.146 7 G CA 1.555 46.054 45.100 -1.001 0.000 0.769 7 G HN 0.148 nan 8.290 nan 0.000 0.547 8 I N 1.660 122.174 120.570 -0.094 0.000 2.179 8 I HA -0.115 4.044 4.170 -0.018 0.000 0.242 8 I C 2.837 178.942 176.117 -0.018 0.000 1.088 8 I CA 1.284 62.581 61.300 -0.004 0.000 1.357 8 I CB -1.274 36.723 38.000 -0.005 0.000 1.051 8 I HN 0.103 nan 8.210 nan 0.000 0.409 9 S N 0.410 116.107 115.700 -0.004 0.000 2.406 9 S HA -0.151 4.308 4.470 -0.018 0.000 0.228 9 S C 2.053 176.664 174.600 0.019 0.000 1.020 9 S CA 0.880 59.088 58.200 0.014 0.000 0.965 9 S CB -0.212 63.024 63.200 0.059 0.000 0.798 9 S HN 0.274 nan 8.310 nan 0.000 0.488 10 R N 2.015 122.532 120.500 0.029 0.000 2.096 10 R HA -0.064 4.265 4.340 -0.018 0.000 0.235 10 R C 1.949 178.241 176.300 -0.013 0.000 1.127 10 R CA 1.610 57.740 56.100 0.050 0.000 0.968 10 R CB -0.805 29.567 30.300 0.121 0.000 0.861 10 R HN 0.429 nan 8.270 nan 0.000 0.440 11 V N -1.560 118.326 119.914 -0.046 0.000 3.623 11 V HA 0.121 4.230 4.120 -0.018 0.000 0.271 11 V C 0.184 176.259 176.094 -0.033 0.000 1.248 11 V CA 0.652 62.931 62.300 -0.035 0.000 1.156 11 V CB -0.602 31.212 31.823 -0.014 0.000 0.870 11 V HN 0.488 nan 8.190 nan 0.000 0.453 12 Q N -0.863 118.913 119.800 -0.040 0.000 2.502 12 Q HA -0.302 4.027 4.340 -0.018 0.000 0.273 12 Q C 1.413 177.341 176.000 -0.120 0.000 1.127 12 Q CA 0.666 56.432 55.803 -0.061 0.000 0.952 12 Q CB -2.085 26.627 28.738 -0.044 0.000 1.333 12 Q HN 0.934 nan 8.270 nan 0.000 0.494 13 A N 0.374 123.102 122.820 -0.154 0.000 1.877 13 A HA -0.100 4.210 4.320 -0.018 0.000 0.216 13 A C -0.508 176.669 177.584 -0.678 0.000 1.186 13 A CA 1.787 53.622 52.037 -0.336 0.000 0.620 13 A CB -0.940 17.924 19.000 -0.228 0.000 0.822 13 A HN 0.370 nan 8.150 nan 0.000 0.443 14 P HA -0.164 nan 4.420 nan 0.000 0.216 14 P C 1.672 178.848 177.300 -0.206 0.000 1.150 14 P CA 1.976 64.879 63.100 -0.328 0.000 0.843 14 P CB -0.116 31.528 31.700 -0.094 0.000 0.787 15 A N -0.137 122.592 122.820 -0.151 0.000 1.933 15 A HA -0.089 4.220 4.320 -0.018 0.000 0.218 15 A C 2.317 179.858 177.584 -0.072 0.000 1.175 15 A CA 2.018 54.008 52.037 -0.078 0.000 0.628 15 A CB -1.543 17.422 19.000 -0.057 0.000 0.814 15 A HN 0.205 nan 8.150 nan 0.000 0.444 16 A N -0.577 122.171 122.820 -0.120 0.000 1.930 16 A HA -0.132 4.177 4.320 -0.018 0.000 0.217 16 A C 1.841 179.447 177.584 0.037 0.000 1.175 16 A CA 1.524 53.533 52.037 -0.047 0.000 0.627 16 A CB -1.010 17.967 19.000 -0.038 0.000 0.815 16 A HN 0.761 nan 8.150 nan 0.000 0.443 17 H N -0.298 118.770 119.070 -0.002 0.000 2.319 17 H HA -0.152 4.393 4.556 -0.018 0.000 0.297 17 H C 2.011 177.337 175.328 -0.004 0.000 1.097 17 H CA 1.441 57.486 56.048 -0.004 0.000 1.285 17 H CB -0.221 29.538 29.762 -0.004 0.000 1.368 17 H HN 0.599 nan 8.280 nan 0.000 0.495 18 N N 0.521 119.283 118.700 0.103 0.000 2.272 18 N HA -0.124 4.606 4.740 -0.018 0.000 0.185 18 N C 1.380 176.912 175.510 0.037 0.000 1.014 18 N CA 0.527 53.609 53.050 0.055 0.000 0.870 18 N CB 0.028 38.531 38.487 0.027 0.000 0.975 18 N HN 0.271 nan 8.380 nan 0.000 0.433 19 R N -0.419 120.101 120.500 0.034 0.000 2.317 19 R HA 0.122 4.451 4.340 -0.018 0.000 0.208 19 R C 0.873 177.185 176.300 0.020 0.000 0.914 19 R CA 0.366 56.477 56.100 0.019 0.000 1.060 19 R CB 0.513 30.819 30.300 0.010 0.000 1.015 19 R HN 0.218 nan 8.270 nan 0.000 0.498 20 G N 0.740 109.561 108.800 0.034 0.000 2.157 20 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.248 20 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.248 20 G C -0.058 174.858 174.900 0.027 0.000 0.979 20 G CA -0.367 44.747 45.100 0.023 0.000 0.650 20 G HN 0.179 nan 8.290 nan 0.000 0.529 21 L N 1.787 123.042 121.223 0.054 0.000 2.264 21 L HA 0.577 4.906 4.340 -0.018 0.000 0.287 21 L C 1.361 178.301 176.870 0.115 0.000 1.039 21 L CA 0.221 55.094 54.840 0.055 0.000 0.829 21 L CB 1.462 43.542 42.059 0.035 0.000 1.211 21 L HN 0.310 nan 8.230 nan 0.000 0.427 22 T N -2.838 111.741 114.554 0.042 0.000 3.058 22 T HA 0.292 4.631 4.350 -0.018 0.000 0.278 22 T C 1.149 175.844 174.700 -0.007 0.000 0.974 22 T CA 0.339 62.429 62.100 -0.016 0.000 0.893 22 T CB 0.909 69.718 68.868 -0.098 0.000 1.138 22 T HN 0.758 nan 8.240 nan 0.000 0.529 23 G N 1.362 110.172 108.800 0.016 0.000 2.176 23 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.232 23 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.232 23 G C 0.219 175.133 174.900 0.024 0.000 0.986 23 G CA 0.078 45.193 45.100 0.024 0.000 0.643 23 G HN 0.885 nan 8.290 nan 0.000 0.522 24 S N 0.442 116.147 115.700 0.008 0.000 2.626 24 S HA 0.406 4.865 4.470 -0.018 0.000 0.303 24 S C 1.882 176.499 174.600 0.027 0.000 1.256 24 S CA 1.980 60.187 58.200 0.013 0.000 1.069 24 S CB -0.062 63.138 63.200 -0.001 0.000 0.807 24 S HN 2.258 nan 8.310 nan 0.000 0.500 25 G N 2.928 111.761 108.800 0.054 0.000 2.155 25 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.257 25 G HA3 -0.225 3.724 3.960 -0.018 0.000 0.257 25 G C 0.074 175.067 174.900 0.154 0.000 0.983 25 G CA 0.245 45.398 45.100 0.087 0.000 0.676 25 G HN 0.994 nan 8.290 nan 0.000 0.528 26 V N 0.532 120.537 119.914 0.153 0.000 2.439 26 V HA 0.548 4.657 4.120 -0.018 0.000 0.282 26 V C 0.762 177.056 176.094 0.333 0.000 1.039 26 V CA -0.690 61.768 62.300 0.263 0.000 0.913 26 V CB 1.491 33.388 31.823 0.123 0.000 0.983 26 V HN 0.368 nan 8.190 nan 0.000 0.460 27 R N 3.336 124.114 120.500 0.462 0.000 2.207 27 R HA 0.652 4.981 4.340 -0.018 0.000 0.334 27 R C -1.171 175.252 176.300 0.206 0.000 1.013 27 R CA -0.363 55.871 56.100 0.223 0.000 0.858 27 R CB 1.525 31.759 30.300 -0.109 0.000 1.094 27 R HN 0.526 nan 8.270 nan 0.000 0.457 28 V N 2.404 122.490 119.914 0.288 0.000 2.444 28 V HA 0.568 4.677 4.120 -0.018 0.000 0.294 28 V C -0.207 176.058 176.094 0.285 0.000 1.022 28 V CA -0.937 61.502 62.300 0.230 0.000 0.850 28 V CB 1.762 33.691 31.823 0.176 0.000 0.992 28 V HN 0.886 nan 8.190 nan 0.000 0.426 29 A N 4.614 127.575 122.820 0.235 0.000 2.292 29 A HA 0.789 5.098 4.320 -0.018 0.000 0.319 29 A C -0.547 177.142 177.584 0.175 0.000 1.206 29 A CA -0.483 51.709 52.037 0.260 0.000 0.835 29 A CB 1.213 20.379 19.000 0.276 0.000 1.164 29 A HN 0.689 nan 8.150 nan 0.000 0.505 30 V N 4.169 124.169 119.914 0.143 0.000 2.311 30 V HA 0.204 4.313 4.120 -0.018 0.000 0.275 30 V C -0.609 175.534 176.094 0.082 0.000 1.022 30 V CA -0.200 62.159 62.300 0.098 0.000 0.830 30 V CB 0.705 32.570 31.823 0.070 0.000 1.012 30 V HN 0.699 nan 8.190 nan 0.000 0.452 31 L N 5.941 127.218 121.223 0.089 0.000 2.282 31 L HA 0.541 4.870 4.340 -0.018 0.000 0.287 31 L C 0.260 177.169 176.870 0.065 0.000 1.075 31 L CA 0.947 55.834 54.840 0.079 0.000 0.839 31 L CB 0.049 42.163 42.059 0.092 0.000 1.219 31 L HN 0.703 nan 8.230 nan 0.000 0.434 32 D N -0.313 120.117 120.400 0.049 0.000 3.948 32 D HA 0.104 4.733 4.640 -0.018 0.000 0.338 32 D C 0.585 176.900 176.300 0.025 0.000 1.541 32 D CA 0.381 54.407 54.000 0.044 0.000 0.973 32 D CB 1.360 42.198 40.800 0.063 0.000 1.449 32 D HN 0.277 nan 8.370 nan 0.000 0.624 33 T N -0.794 113.776 114.554 0.027 0.000 3.194 33 T HA 0.484 4.823 4.350 -0.018 0.000 0.251 33 T C 0.970 175.660 174.700 -0.016 0.000 1.132 33 T CA 0.938 63.042 62.100 0.006 0.000 1.028 33 T CB -0.281 68.600 68.868 0.022 0.000 0.976 33 T HN 0.833 nan 8.240 nan 0.000 0.535 34 G N 0.671 109.459 108.800 -0.020 0.000 2.525 34 G HA2 0.114 4.063 3.960 -0.018 0.000 0.685 34 G HA3 0.114 4.063 3.960 -0.018 0.000 0.685 34 G C -1.241 173.635 174.900 -0.040 0.000 1.290 34 G CA -0.727 44.347 45.100 -0.044 0.000 0.915 34 G HN 0.552 nan 8.290 nan 0.000 0.548 35 I N 0.666 121.206 120.570 -0.051 0.000 2.534 35 I HA 0.451 4.610 4.170 -0.018 0.000 0.288 35 I C 0.474 176.557 176.117 -0.058 0.000 1.077 35 I CA -0.735 60.534 61.300 -0.052 0.000 1.051 35 I CB 2.130 40.102 38.000 -0.045 0.000 1.234 35 I HN 0.558 nan 8.210 nan 0.000 0.425 39 H N 3.411 122.443 119.070 -0.063 0.000 3.085 39 H HA 0.333 4.877 4.556 -0.019 0.000 0.356 39 H C -2.364 172.940 175.328 -0.039 0.000 1.178 39 H CA -1.577 54.430 56.048 -0.068 0.000 1.214 39 H CB 2.717 32.425 29.762 -0.089 0.000 1.881 39 H HN 0.314 nan 8.280 nan 0.000 0.538 40 P HA -0.092 nan 4.420 nan 0.000 0.219 40 P C 0.613 178.020 177.300 0.178 0.000 1.146 40 P CA 1.129 64.248 63.100 0.031 0.000 0.808 40 P CB 0.471 32.150 31.700 -0.035 0.000 0.779 41 D N -1.092 119.572 120.400 0.439 0.000 2.368 41 D HA 0.200 4.829 4.640 -0.018 0.000 0.218 41 D C 0.209 176.574 176.300 0.108 0.000 1.112 41 D CA 0.055 54.208 54.000 0.255 0.000 0.834 41 D CB -0.129 40.866 40.800 0.325 0.000 0.953 41 D HN 0.109 nan 8.370 nan 0.000 0.505 42 L N 0.018 121.298 121.223 0.095 0.000 2.333 42 L HA 0.461 4.791 4.340 -0.018 0.000 0.263 42 L C -0.210 176.662 176.870 0.004 0.000 1.014 42 L CA -0.930 53.917 54.840 0.010 0.000 0.820 42 L CB 2.376 44.422 42.059 -0.023 0.000 1.352 42 L HN -0.209 nan 8.230 nan 0.000 0.421 43 N N 2.027 120.711 118.700 -0.026 0.000 2.531 43 N HA 0.474 5.203 4.740 -0.018 0.000 0.268 43 N C -1.452 174.012 175.510 -0.078 0.000 1.023 43 N CA -0.471 52.554 53.050 -0.042 0.000 0.896 43 N CB 1.161 39.626 38.487 -0.037 0.000 1.233 43 N HN 0.484 nan 8.380 nan 0.000 0.512 44 I N 3.387 123.904 120.570 -0.087 0.000 2.315 44 I HA 0.268 4.427 4.170 -0.018 0.000 0.291 44 I C 1.359 177.363 176.117 -0.188 0.000 1.006 44 I CA -0.717 60.503 61.300 -0.134 0.000 1.265 44 I CB 1.358 39.301 38.000 -0.096 0.000 1.387 44 I HN 0.372 nan 8.210 nan 0.000 0.475 45 R N 3.926 124.216 120.500 -0.351 0.000 2.240 45 R HA 0.343 4.672 4.340 -0.018 0.000 0.203 45 R C 0.673 176.790 176.300 -0.307 0.000 1.011 45 R CA 0.031 55.888 56.100 -0.406 0.000 1.007 45 R CB -0.098 29.781 30.300 -0.703 0.000 0.911 45 R HN 0.953 nan 8.270 nan 0.000 0.468 46 G N -2.108 106.532 108.800 -0.266 0.000 2.352 46 G HA2 0.369 4.318 3.960 -0.018 0.000 0.283 46 G HA3 0.369 4.318 3.960 -0.018 0.000 0.283 46 G C -0.738 174.228 174.900 0.110 0.000 1.308 46 G CA -0.264 44.851 45.100 0.025 0.000 0.892 46 G HN 0.435 nan 8.290 nan 0.000 0.504 47 G N -1.910 106.994 108.800 0.174 0.000 2.343 47 G HA2 0.765 4.715 3.960 -0.018 0.000 0.289 47 G HA3 0.765 4.715 3.960 -0.018 0.000 0.289 47 G C -0.828 173.871 174.900 -0.336 0.000 1.295 47 G CA 1.130 46.157 45.100 -0.122 0.000 0.869 47 G HN 2.570 nan 8.290 nan 0.000 0.522 48 A N -1.170 121.295 122.820 -0.592 0.000 2.604 48 A HA 0.935 5.244 4.320 -0.018 0.000 0.295 48 A C -0.562 176.618 177.584 -0.674 0.000 1.067 48 A CA 0.451 52.075 52.037 -0.690 0.000 0.683 48 A CB 1.489 19.829 19.000 -1.099 0.000 1.281 48 A HN 2.100 nan 8.150 nan 0.000 0.407 49 S N -0.170 115.099 115.700 -0.718 0.000 2.473 49 S HA 0.724 5.184 4.470 -0.018 0.000 0.307 49 S C -0.994 173.089 174.600 -0.860 0.000 1.094 49 S CA -0.350 57.508 58.200 -0.570 0.000 1.070 49 S CB 0.192 63.205 63.200 -0.311 0.000 1.019 49 S HN 0.606 nan 8.310 nan 0.000 0.480 50 F N 3.219 123.116 119.950 -0.088 0.000 2.668 50 F HA 0.366 4.882 4.527 -0.018 0.000 0.301 50 F C -0.015 175.765 175.800 -0.035 0.000 1.106 50 F CA -0.284 57.686 58.000 -0.049 0.000 1.289 50 F CB 0.865 39.844 39.000 -0.036 0.000 1.006 50 F HN 0.282 nan 8.300 nan 0.000 0.535 51 V N 2.803 122.722 119.914 0.009 0.000 2.347 51 V HA 0.337 4.446 4.120 -0.018 0.000 0.280 51 V C -2.153 173.933 176.094 -0.013 0.000 1.021 51 V CA -2.213 60.094 62.300 0.011 0.000 0.847 51 V CB 1.054 32.872 31.823 -0.008 0.000 0.990 51 V HN -0.096 nan 8.190 nan 0.000 0.444 52 P HA 0.221 nan 4.420 nan 0.000 0.263 52 P C 1.043 178.333 177.300 -0.015 0.000 1.195 52 P CA 1.227 64.325 63.100 -0.002 0.000 0.762 52 P CB 0.676 32.382 31.700 0.009 0.000 0.799 53 G N 2.723 111.509 108.800 -0.023 0.000 2.213 53 G HA2 -0.220 3.729 3.960 -0.018 0.000 0.236 53 G HA3 -0.220 3.729 3.960 -0.018 0.000 0.236 53 G C -0.074 174.806 174.900 -0.033 0.000 0.991 53 G CA -0.277 44.809 45.100 -0.024 0.000 0.629 53 G HN 0.593 nan 8.290 nan 0.000 0.517 54 E N 0.800 120.975 120.200 -0.042 0.000 3.374 54 E HA 0.253 4.592 4.350 -0.018 0.000 0.223 54 E C -1.931 174.622 176.600 -0.078 0.000 1.210 54 E CA -1.541 54.827 56.400 -0.053 0.000 0.987 54 E CB 2.008 31.678 29.700 -0.049 0.000 1.322 54 E HN 0.265 nan 8.360 nan 0.000 0.404 55 P HA -0.126 nan 4.420 nan 0.000 0.221 55 P C 0.795 178.027 177.300 -0.113 0.000 1.150 55 P CA 0.684 63.725 63.100 -0.100 0.000 0.800 55 P CB 0.395 32.051 31.700 -0.074 0.000 0.787 56 S N 0.040 115.685 115.700 -0.092 0.000 2.592 56 S HA 0.189 4.648 4.470 -0.018 0.000 0.271 56 S C 1.369 175.905 174.600 -0.107 0.000 1.326 56 S CA 0.087 58.233 58.200 -0.089 0.000 1.024 56 S CB 0.216 63.376 63.200 -0.068 0.000 0.921 56 S HN 0.222 nan 8.310 nan 0.000 0.527 57 T N 1.480 115.970 114.554 -0.107 0.000 3.107 57 T HA 0.179 4.518 4.350 -0.018 0.000 0.249 57 T C 0.668 175.317 174.700 -0.084 0.000 1.096 57 T CA -0.193 61.840 62.100 -0.112 0.000 1.012 57 T CB -0.047 68.746 68.868 -0.126 0.000 0.977 57 T HN 0.556 nan 8.240 nan 0.000 0.527 61 G N 2.660 111.423 108.800 -0.061 0.000 3.284 61 G HA2 -0.017 3.932 3.960 -0.018 0.000 0.236 61 G HA3 -0.017 3.932 3.960 -0.018 0.000 0.236 61 G C 0.841 175.713 174.900 -0.047 0.000 1.158 61 G CA -0.061 45.006 45.100 -0.055 0.000 0.774 61 G HN 0.442 nan 8.290 nan 0.000 0.545 62 N N -0.231 118.440 118.700 -0.049 0.000 2.672 62 N HA 0.157 4.886 4.740 -0.018 0.000 0.229 62 N C 1.641 177.117 175.510 -0.056 0.000 1.043 62 N CA 1.543 54.590 53.050 -0.004 0.000 0.932 62 N CB 0.634 39.151 38.487 0.051 0.000 1.500 62 N HN 0.293 nan 8.380 nan 0.000 0.445 63 G N -0.072 108.631 108.800 -0.162 0.000 2.428 63 G HA2 -0.199 3.750 3.960 -0.018 0.000 0.199 63 G HA3 -0.199 3.750 3.960 -0.018 0.000 0.199 63 G C 0.793 175.578 174.900 -0.190 0.000 1.005 63 G CA 0.418 45.243 45.100 -0.458 0.000 0.671 63 G HN 0.458 nan 8.290 nan 0.000 0.485 64 H N 0.611 119.664 119.070 -0.028 0.000 2.290 64 H HA 0.072 4.618 4.556 -0.018 0.000 0.298 64 H C 2.834 178.190 175.328 0.046 0.000 1.087 64 H CA 3.050 59.117 56.048 0.031 0.000 1.291 64 H CB -0.304 29.464 29.762 0.010 0.000 1.369 64 H HN 0.471 nan 8.280 nan 0.000 0.492 65 G N -1.111 107.762 108.800 0.122 0.000 2.422 65 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.218 65 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.218 65 G C 1.713 176.630 174.900 0.027 0.000 1.146 65 G CA 1.412 46.552 45.100 0.067 0.000 0.769 65 G HN 0.382 nan 8.290 nan 0.000 0.547 66 T N -0.277 114.264 114.554 -0.021 0.000 2.746 66 T HA -0.119 4.220 4.350 -0.018 0.000 0.267 66 T C 2.020 176.703 174.700 -0.028 0.000 1.039 66 T CA 1.245 63.307 62.100 -0.062 0.000 1.142 66 T CB -0.361 68.427 68.868 -0.134 0.000 0.866 66 T HN 0.392 nan 8.240 nan 0.000 0.444 67 H N 0.773 119.813 119.070 -0.050 0.000 2.326 67 H HA -0.005 4.539 4.556 -0.020 0.000 0.301 67 H C 2.314 177.632 175.328 -0.017 0.000 1.081 67 H CA 1.371 57.418 56.048 -0.002 0.000 1.334 67 H CB -0.374 29.406 29.762 0.030 0.000 1.385 67 H HN 0.141 nan 8.280 nan 0.000 0.504 68 V N 1.529 121.539 119.914 0.160 0.000 2.282 68 V HA -0.314 3.795 4.120 -0.018 0.000 0.249 68 V C 3.068 179.163 176.094 0.002 0.000 1.057 68 V CA 1.784 64.141 62.300 0.094 0.000 1.032 68 V CB -1.278 30.617 31.823 0.120 0.000 0.645 68 V HN 0.579 nan 8.190 nan 0.000 0.447 69 A N 0.416 123.230 122.820 -0.010 0.000 1.908 69 A HA -0.148 4.161 4.320 -0.018 0.000 0.218 69 A C 2.422 179.958 177.584 -0.080 0.000 1.181 69 A CA 2.111 54.126 52.037 -0.036 0.000 0.627 69 A CB -1.251 17.723 19.000 -0.043 0.000 0.818 69 A HN 0.559 nan 8.150 nan 0.000 0.445 70 G N -1.461 107.262 108.800 -0.128 0.000 2.408 70 G HA2 -0.111 3.838 3.960 -0.018 0.000 0.217 70 G HA3 -0.111 3.838 3.960 -0.018 0.000 0.217 70 G C 1.528 176.332 174.900 -0.160 0.000 1.150 70 G CA 1.578 46.580 45.100 -0.162 0.000 0.776 70 G HN 0.442 nan 8.290 nan 0.000 0.542 71 T N 1.252 115.692 114.554 -0.189 0.000 2.821 71 T HA 0.012 4.351 4.350 -0.018 0.000 0.267 71 T C 2.370 176.947 174.700 -0.206 0.000 1.046 71 T CA 0.767 62.715 62.100 -0.255 0.000 1.139 71 T CB -0.080 68.580 68.868 -0.345 0.000 0.871 71 T HN 0.272 nan 8.240 nan 0.000 0.454 72 I N 0.773 121.269 120.570 -0.123 0.000 2.193 72 I HA -0.008 4.151 4.170 -0.018 0.000 0.240 72 I C 1.940 178.032 176.117 -0.042 0.000 1.084 72 I CA 1.147 62.410 61.300 -0.061 0.000 1.365 72 I CB -0.092 37.901 38.000 -0.011 0.000 1.064 72 I HN 0.161 nan 8.210 nan 0.000 0.410 73 A N 0.296 123.086 122.820 -0.051 0.000 2.573 73 A HA 0.660 4.969 4.320 -0.018 0.000 0.269 73 A C 0.408 177.961 177.584 -0.053 0.000 0.901 73 A CA -0.283 51.728 52.037 -0.042 0.000 1.066 73 A CB -0.309 18.676 19.000 -0.024 0.000 1.221 73 A HN 0.161 nan 8.150 nan 0.000 0.483 74 A N 0.571 123.354 122.820 -0.063 0.000 2.540 74 A HA 0.460 4.769 4.320 -0.018 0.000 0.239 74 A C 0.448 178.011 177.584 -0.036 0.000 1.061 74 A CA 0.203 52.212 52.037 -0.048 0.000 0.758 74 A CB -0.231 18.743 19.000 -0.043 0.000 0.991 74 A HN 0.655 nan 8.150 nan 0.000 0.502 75 L N 1.869 123.081 121.223 -0.018 0.000 2.483 75 L HA 0.019 4.348 4.340 -0.018 0.000 0.276 75 L C 0.858 177.710 176.870 -0.031 0.000 1.213 75 L CA -0.248 54.577 54.840 -0.025 0.000 0.843 75 L CB 0.124 42.182 42.059 -0.001 0.000 1.107 75 L HN 0.801 nan 8.230 nan 0.000 0.487 76 N N 2.840 121.505 118.700 -0.057 0.000 2.415 76 N HA 0.171 4.900 4.740 -0.018 0.000 0.246 76 N C -0.754 174.739 175.510 -0.028 0.000 1.078 76 N CA -0.179 52.839 53.050 -0.054 0.000 0.942 76 N CB 0.036 38.462 38.487 -0.102 0.000 1.140 76 N HN 0.749 nan 8.380 nan 0.000 0.501 77 N N 0.180 118.872 118.700 -0.013 0.000 3.667 77 N HA 0.217 4.946 4.740 -0.018 0.000 0.347 77 N C -0.640 174.869 175.510 -0.001 0.000 1.550 77 N CA -0.518 52.530 53.050 -0.004 0.000 0.731 77 N CB -0.092 38.398 38.487 0.005 0.000 2.741 77 N HN 0.021 nan 8.380 nan 0.000 0.555 78 S N -0.710 114.993 115.700 0.004 0.000 2.568 78 S HA 0.433 4.892 4.470 -0.018 0.000 0.232 78 S C 0.433 175.034 174.600 0.000 0.000 0.975 78 S CA -0.457 57.744 58.200 0.001 0.000 0.949 78 S CB -0.994 62.208 63.200 0.003 0.000 0.829 78 S HN 0.513 nan 8.310 nan 0.000 0.479 79 I N -4.020 116.555 120.570 0.007 0.000 3.174 79 I HA 0.875 5.034 4.170 -0.018 0.000 0.313 79 I C 0.712 176.817 176.117 -0.021 0.000 1.155 79 I CA -0.814 60.492 61.300 0.010 0.000 0.977 79 I CB 0.954 38.997 38.000 0.071 0.000 1.248 79 I HN 0.197 nan 8.210 nan 0.000 0.453 80 G N 2.058 110.786 108.800 -0.120 0.000 2.611 80 G HA2 -0.179 3.770 3.960 -0.018 0.000 0.301 80 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.301 80 G C 0.153 174.846 174.900 -0.345 0.000 1.233 80 G CA 1.358 46.203 45.100 -0.425 0.000 0.993 80 G HN 1.768 nan 8.290 nan 0.000 0.553 81 V N -2.647 117.156 119.914 -0.186 0.000 3.285 81 V HA 0.940 5.049 4.120 -0.018 0.000 0.302 81 V C -0.088 175.977 176.094 -0.049 0.000 1.247 81 V CA -0.108 62.121 62.300 -0.118 0.000 1.035 81 V CB 1.547 33.313 31.823 -0.095 0.000 1.223 81 V HN 1.905 nan 8.190 nan 0.000 0.475 82 L N 0.592 121.793 121.223 -0.037 0.000 2.470 82 L HA 0.906 5.235 4.340 -0.018 0.000 0.268 82 L C 0.062 176.924 176.870 -0.014 0.000 0.964 82 L CA 0.388 55.220 54.840 -0.013 0.000 0.839 82 L CB 1.303 43.375 42.059 0.022 0.000 1.276 82 L HN 1.119 nan 8.230 nan 0.000 0.403 83 G N 2.618 111.404 108.800 -0.023 0.000 2.528 83 G HA2 0.446 4.395 3.960 -0.018 0.000 0.289 83 G HA3 0.446 4.395 3.960 -0.018 0.000 0.289 83 G C 0.675 175.606 174.900 0.051 0.000 1.192 83 G CA -0.153 44.928 45.100 -0.032 0.000 0.921 83 G HN 0.575 nan 8.290 nan 0.000 0.512 84 V N 0.616 120.546 119.914 0.028 0.000 2.407 84 V HA 0.039 4.148 4.120 -0.018 0.000 0.248 84 V C 1.914 178.135 176.094 0.212 0.000 1.055 84 V CA 2.148 64.518 62.300 0.116 0.000 1.049 84 V CB -0.527 31.324 31.823 0.047 0.000 0.662 84 V HN 0.831 nan 8.190 nan 0.000 0.455 85 A N 0.224 123.093 122.820 0.082 0.000 2.978 85 A HA 0.560 4.870 4.320 -0.018 0.000 0.341 85 A C -1.535 176.030 177.584 -0.032 0.000 1.105 85 A CA -1.031 51.034 52.037 0.047 0.000 0.819 85 A CB 0.417 19.449 19.000 0.054 0.000 1.080 85 A HN 0.298 nan 8.150 nan 0.000 0.476 86 P HA -0.062 nan 4.420 nan 0.000 0.225 86 P C 0.878 178.128 177.300 -0.084 0.000 1.148 86 P CA 1.197 64.223 63.100 -0.123 0.000 0.779 86 P CB 0.339 31.919 31.700 -0.201 0.000 0.780 87 S N -1.169 114.489 115.700 -0.071 0.000 2.554 87 S HA 0.371 4.831 4.470 -0.018 0.000 0.226 87 S C 0.981 175.579 174.600 -0.003 0.000 0.980 87 S CA -0.393 57.785 58.200 -0.037 0.000 0.939 87 S CB -0.120 63.058 63.200 -0.036 0.000 0.832 87 S HN 0.189 nan 8.310 nan 0.000 0.486 88 A N 1.940 124.764 122.820 0.007 0.000 2.425 88 A HA 0.236 4.545 4.320 -0.018 0.000 0.242 88 A C 0.155 177.765 177.584 0.044 0.000 1.077 88 A CA -0.104 51.961 52.037 0.047 0.000 0.781 88 A CB 0.174 19.211 19.000 0.062 0.000 1.020 88 A HN 0.430 nan 8.150 nan 0.000 0.494 89 E N 0.693 120.950 120.200 0.094 0.000 2.052 89 E HA 0.275 4.614 4.350 -0.018 0.000 0.283 89 E C -1.235 175.401 176.600 0.060 0.000 1.071 89 E CA -0.409 56.033 56.400 0.071 0.000 0.851 89 E CB 0.721 30.543 29.700 0.204 0.000 1.066 89 E HN 0.395 nan 8.360 nan 0.000 0.396 90 L N 4.280 125.444 121.223 -0.099 0.000 2.276 90 L HA 0.264 4.593 4.340 -0.018 0.000 0.286 90 L C -1.222 175.489 176.870 -0.265 0.000 1.061 90 L CA -0.307 54.497 54.840 -0.060 0.000 0.807 90 L CB 0.120 42.131 42.059 -0.079 0.000 1.177 90 L HN 0.387 nan 8.230 nan 0.000 0.429 91 Y N 2.993 123.338 120.300 0.075 0.000 2.364 91 Y HA 0.646 5.185 4.550 -0.018 0.000 0.340 91 Y C 0.364 176.269 175.900 0.009 0.000 0.975 91 Y CA -0.916 57.232 58.100 0.081 0.000 1.089 91 Y CB 1.743 40.336 38.460 0.222 0.000 1.192 91 Y HN 0.658 nan 8.280 nan 0.000 0.454 92 A N 3.477 126.323 122.820 0.043 0.000 2.310 92 A HA 0.572 4.881 4.320 -0.018 0.000 0.300 92 A C -0.867 176.651 177.584 -0.109 0.000 1.269 92 A CA -0.487 51.533 52.037 -0.028 0.000 0.909 92 A CB -0.306 18.657 19.000 -0.061 0.000 1.144 92 A HN 0.547 nan 8.150 nan 0.000 0.540 93 V N 4.588 124.456 119.914 -0.078 0.000 2.257 93 V HA 0.181 4.290 4.120 -0.018 0.000 0.269 93 V C 0.493 176.565 176.094 -0.037 0.000 1.040 93 V CA -0.564 61.658 62.300 -0.130 0.000 0.813 93 V CB 0.719 32.504 31.823 -0.062 0.000 1.065 93 V HN 0.876 nan 8.190 nan 0.000 0.457 94 K N 3.590 123.937 120.400 -0.089 0.000 2.338 94 K HA 0.264 4.573 4.320 -0.018 0.000 0.290 94 K C 0.677 177.302 176.600 0.041 0.000 1.069 94 K CA 0.010 56.273 56.287 -0.041 0.000 0.941 94 K CB 1.031 33.478 32.500 -0.089 0.000 1.023 94 K HN 0.614 nan 8.250 nan 0.000 0.477 95 V N 2.654 122.608 119.914 0.066 0.000 3.502 95 V HA 0.289 4.398 4.120 -0.018 0.000 0.288 95 V C -0.131 175.990 176.094 0.044 0.000 1.461 95 V CA -0.352 62.007 62.300 0.097 0.000 1.029 95 V CB -0.069 31.813 31.823 0.099 0.000 0.843 95 V HN 0.474 nan 8.190 nan 0.000 0.438 96 L N 1.808 123.041 121.223 0.018 0.000 2.341 96 L HA 0.885 5.215 4.340 -0.018 0.000 0.278 96 L C 0.823 177.685 176.870 -0.014 0.000 1.005 96 L CA -0.366 54.470 54.840 -0.007 0.000 0.818 96 L CB 1.532 43.580 42.059 -0.018 0.000 1.259 96 L HN 0.208 nan 8.230 nan 0.000 0.418 97 G N 0.749 109.536 108.800 -0.020 0.000 2.621 97 G HA2 0.379 4.328 3.960 -0.018 0.000 0.271 97 G HA3 0.379 4.328 3.960 -0.018 0.000 0.271 97 G C 0.988 175.874 174.900 -0.023 0.000 1.236 97 G CA 0.138 45.225 45.100 -0.023 0.000 0.958 97 G HN 0.819 nan 8.290 nan 0.000 0.512 98 A N -0.332 122.475 122.820 -0.022 0.000 2.032 98 A HA -0.111 4.198 4.320 -0.018 0.000 0.221 98 A C 2.578 180.155 177.584 -0.012 0.000 1.165 98 A CA 2.660 54.687 52.037 -0.017 0.000 0.645 98 A CB -0.752 18.236 19.000 -0.019 0.000 0.807 98 A HN 1.220 nan 8.150 nan 0.000 0.453 99 S N -2.045 113.644 115.700 -0.018 0.000 2.474 99 S HA 0.284 4.744 4.470 -0.018 0.000 0.235 99 S C 1.587 176.167 174.600 -0.034 0.000 0.997 99 S CA 1.219 59.407 58.200 -0.020 0.000 0.949 99 S CB -0.436 62.749 63.200 -0.025 0.000 0.766 99 S HN 1.943 nan 8.310 nan 0.000 0.517 100 G N 0.749 109.524 108.800 -0.042 0.000 2.176 100 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.232 100 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.232 100 G C 0.131 174.981 174.900 -0.084 0.000 0.986 100 G CA 0.143 45.195 45.100 -0.080 0.000 0.643 100 G HN 1.353 nan 8.290 nan 0.000 0.522 101 S N -0.793 114.869 115.700 -0.064 0.000 2.648 101 S HA 0.967 5.426 4.470 -0.018 0.000 0.305 101 S C 0.125 174.688 174.600 -0.061 0.000 1.094 101 S CA 0.189 58.347 58.200 -0.071 0.000 0.983 101 S CB 2.789 65.945 63.200 -0.073 0.000 1.101 101 S HN 1.853 nan 8.310 nan 0.000 0.514 102 G N 0.186 108.939 108.800 -0.078 0.000 2.687 102 G HA2 0.618 4.567 3.960 -0.018 0.000 0.291 102 G HA3 0.618 4.567 3.960 -0.018 0.000 0.291 102 G C -0.816 174.010 174.900 -0.124 0.000 1.420 102 G CA -0.393 44.667 45.100 -0.067 0.000 0.796 102 G HN 1.259 nan 8.290 nan 0.000 0.485 103 S N -1.242 114.402 115.700 -0.094 0.000 2.672 103 S HA 0.419 4.878 4.470 -0.018 0.000 0.276 103 S C 0.759 175.307 174.600 -0.086 0.000 1.207 103 S CA -0.593 57.525 58.200 -0.138 0.000 1.002 103 S CB 1.131 64.306 63.200 -0.042 0.000 0.998 103 S HN 0.539 nan 8.310 nan 0.000 0.542 104 Y N 0.950 121.259 120.300 0.015 0.000 2.224 104 Y HA -0.160 4.379 4.550 -0.018 0.000 0.289 104 Y C 3.140 179.043 175.900 0.005 0.000 1.146 104 Y CA 1.330 59.440 58.100 0.016 0.000 1.182 104 Y CB -0.371 38.097 38.460 0.013 0.000 0.983 104 Y HN 0.863 nan 8.280 nan 0.000 0.524 105 S N -0.709 115.080 115.700 0.148 0.000 2.406 105 S HA -0.167 4.292 4.470 -0.018 0.000 0.228 105 S C 2.036 176.660 174.600 0.040 0.000 1.020 105 S CA 0.944 59.189 58.200 0.076 0.000 0.965 105 S CB -0.790 62.447 63.200 0.060 0.000 0.798 105 S HN 0.473 nan 8.310 nan 0.000 0.488 106 S N 2.020 117.750 115.700 0.051 0.000 2.406 106 S HA 0.112 4.571 4.470 -0.018 0.000 0.228 106 S C 1.814 176.430 174.600 0.026 0.000 1.020 106 S CA 0.721 58.961 58.200 0.067 0.000 0.965 106 S CB -0.845 62.419 63.200 0.106 0.000 0.798 106 S HN 0.529 nan 8.310 nan 0.000 0.488 107 I N 2.465 123.061 120.570 0.043 0.000 2.179 107 I HA -0.133 4.026 4.170 -0.018 0.000 0.242 107 I C 3.058 179.181 176.117 0.009 0.000 1.088 107 I CA 1.168 62.497 61.300 0.049 0.000 1.357 107 I CB -0.633 37.426 38.000 0.099 0.000 1.051 107 I HN 0.395 nan 8.210 nan 0.000 0.409 108 A N 0.086 122.913 122.820 0.012 0.000 1.908 108 A HA -0.272 4.037 4.320 -0.018 0.000 0.218 108 A C 2.259 179.770 177.584 -0.122 0.000 1.181 108 A CA 1.684 53.706 52.037 -0.024 0.000 0.627 108 A CB -0.632 18.366 19.000 -0.003 0.000 0.818 108 A HN 0.488 nan 8.150 nan 0.000 0.445 109 Q N -0.945 118.716 119.800 -0.232 0.000 2.167 109 Q HA -0.071 4.258 4.340 -0.018 0.000 0.202 109 Q C 2.188 177.701 176.000 -0.812 0.000 0.970 109 Q CA 1.014 56.496 55.803 -0.535 0.000 0.855 109 Q CB -0.359 27.940 28.738 -0.733 0.000 0.911 109 Q HN 0.698 nan 8.270 nan 0.000 0.438 110 G N 0.792 109.265 108.800 -0.544 0.000 2.402 110 G HA2 -0.203 3.746 3.960 -0.018 0.000 0.216 110 G HA3 -0.203 3.746 3.960 -0.018 0.000 0.216 110 G C 1.386 176.295 174.900 0.015 0.000 1.162 110 G CA 0.360 45.338 45.100 -0.204 0.000 0.777 110 G HN 0.163 nan 8.290 nan 0.000 0.539 111 L N 0.214 121.431 121.223 -0.009 0.000 2.046 111 L HA -0.070 4.259 4.340 -0.018 0.000 0.208 111 L C 2.979 179.867 176.870 0.029 0.000 1.077 111 L CA 1.075 55.938 54.840 0.038 0.000 0.747 111 L CB -0.289 41.786 42.059 0.027 0.000 0.896 111 L HN 0.144 nan 8.230 nan 0.000 0.432 112 E N -0.743 119.442 120.200 -0.025 0.000 2.077 112 E HA -0.273 4.066 4.350 -0.018 0.000 0.193 112 E C 1.793 178.403 176.600 0.016 0.000 0.989 112 E CA 1.377 57.760 56.400 -0.028 0.000 0.800 112 E CB -0.365 29.297 29.700 -0.063 0.000 0.746 112 E HN 0.566 nan 8.360 nan 0.000 0.452 113 W N 1.691 122.914 121.300 -0.129 0.000 2.335 113 W HA -0.255 4.395 4.660 -0.018 0.000 0.311 113 W C 2.466 178.970 176.519 -0.025 0.000 1.213 113 W CA 2.685 60.016 57.345 -0.024 0.000 1.274 113 W CB -0.322 29.210 29.460 0.119 0.000 1.148 113 W HN 0.078 nan 8.180 nan 0.000 0.498 114 A N 0.531 123.524 122.820 0.288 0.000 1.883 114 A HA -0.112 4.197 4.320 -0.018 0.000 0.217 114 A C 2.207 179.717 177.584 -0.122 0.000 1.186 114 A CA 2.163 54.263 52.037 0.104 0.000 0.624 114 A CB -1.749 17.358 19.000 0.178 0.000 0.822 114 A HN 0.450 nan 8.150 nan 0.000 0.444 115 G N -0.548 108.204 108.800 -0.081 0.000 2.422 115 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.218 115 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.218 115 G C 1.327 176.123 174.900 -0.172 0.000 1.140 115 G CA 0.942 45.979 45.100 -0.105 0.000 0.775 115 G HN 0.525 nan 8.290 nan 0.000 0.545 116 N N 0.847 119.411 118.700 -0.227 0.000 2.457 116 N HA -0.010 4.720 4.740 -0.018 0.000 0.180 116 N C 1.018 176.299 175.510 -0.383 0.000 1.050 116 N CA 0.407 53.300 53.050 -0.262 0.000 0.906 116 N CB 0.030 38.382 38.487 -0.227 0.000 0.968 116 N HN 0.296 nan 8.380 nan 0.000 0.445 117 N N -0.184 118.176 118.700 -0.566 0.000 2.235 117 N HA 0.105 4.834 4.740 -0.018 0.000 0.231 117 N C 0.334 175.534 175.510 -0.516 0.000 1.177 117 N CA 0.138 52.786 53.050 -0.671 0.000 0.874 117 N CB 1.287 39.004 38.487 -1.284 0.000 1.097 117 N HN 0.098 nan 8.380 nan 0.000 0.518 118 G N 1.674 110.250 108.800 -0.372 0.000 2.221 118 G HA2 -0.261 3.689 3.960 -0.018 0.000 0.265 118 G HA3 -0.261 3.689 3.960 -0.018 0.000 0.265 118 G C 0.306 174.951 174.900 -0.424 0.000 1.041 118 G CA 0.031 44.938 45.100 -0.322 0.000 0.807 118 G HN 0.122 nan 8.290 nan 0.000 0.502 119 M N -0.694 118.691 119.600 -0.359 0.000 2.240 119 M HA 0.286 4.755 4.480 -0.018 0.000 0.333 119 M C 1.480 177.626 176.300 -0.255 0.000 1.110 119 M CA 0.407 55.523 55.300 -0.306 0.000 1.173 119 M CB 0.118 32.652 32.600 -0.109 0.000 1.458 119 M HN 0.366 nan 8.290 nan 0.000 0.458 120 H N -0.098 118.982 119.070 0.018 0.000 2.486 120 H HA 0.280 4.825 4.556 -0.018 0.000 0.287 120 H C -0.152 175.212 175.328 0.060 0.000 1.010 120 H CA 0.142 56.214 56.048 0.039 0.000 1.324 120 H CB 0.650 30.442 29.762 0.051 0.000 1.446 120 H HN 0.339 nan 8.280 nan 0.000 0.537 121 V N 0.453 120.473 119.914 0.176 0.000 2.789 121 V HA 0.695 4.804 4.120 -0.018 0.000 0.311 121 V C -0.825 175.346 176.094 0.128 0.000 1.073 121 V CA -1.030 61.358 62.300 0.147 0.000 0.921 121 V CB 1.916 33.830 31.823 0.151 0.000 1.009 121 V HN 0.296 nan 8.190 nan 0.000 0.426 122 A N 2.242 125.133 122.820 0.119 0.000 2.343 122 A HA 0.799 5.108 4.320 -0.018 0.000 0.308 122 A C -0.397 177.255 177.584 0.114 0.000 1.092 122 A CA -0.485 51.626 52.037 0.122 0.000 0.751 122 A CB 1.756 20.825 19.000 0.116 0.000 1.203 122 A HN 0.750 nan 8.150 nan 0.000 0.452 123 S N 2.014 117.781 115.700 0.113 0.000 2.438 123 S HA 0.632 5.091 4.470 -0.018 0.000 0.316 123 S C -1.067 173.593 174.600 0.100 0.000 1.084 123 S CA -0.351 57.911 58.200 0.103 0.000 1.107 123 S CB -0.175 63.084 63.200 0.098 0.000 0.981 123 S HN 0.540 nan 8.310 nan 0.000 0.466 124 L N 4.594 125.876 121.223 0.098 0.000 2.325 124 L HA 0.488 4.817 4.340 -0.018 0.000 0.281 124 L C 0.992 177.915 176.870 0.088 0.000 1.004 124 L CA 0.170 55.066 54.840 0.093 0.000 0.823 124 L CB 1.892 44.011 42.059 0.099 0.000 1.236 124 L HN 0.646 nan 8.230 nan 0.000 0.415 125 S N 2.282 118.029 115.700 0.080 0.000 2.478 125 S HA 0.227 4.686 4.470 -0.018 0.000 0.222 125 S C 0.276 174.906 174.600 0.049 0.000 1.008 125 S CA 0.065 58.310 58.200 0.075 0.000 0.928 125 S CB 0.080 63.323 63.200 0.073 0.000 0.781 125 S HN 0.310 nan 8.310 nan 0.000 0.518 126 L N 1.480 122.729 121.223 0.042 0.000 2.309 126 L HA 0.712 5.041 4.340 -0.018 0.000 0.282 126 L C 0.167 177.071 176.870 0.057 0.000 1.036 126 L CA -0.141 54.714 54.840 0.025 0.000 0.806 126 L CB 1.087 43.142 42.059 -0.007 0.000 1.220 126 L HN 0.068 nan 8.230 nan 0.000 0.429 127 G N 1.410 110.241 108.800 0.051 0.000 2.448 127 G HA2 0.559 4.508 3.960 -0.018 0.000 0.324 127 G HA3 0.559 4.508 3.960 -0.018 0.000 0.324 127 G C -1.476 173.483 174.900 0.098 0.000 1.203 127 G CA -0.424 44.723 45.100 0.078 0.000 0.954 127 G HN 0.623 nan 8.290 nan 0.000 0.480 128 S N 1.393 117.198 115.700 0.175 0.000 2.501 128 S HA 0.642 5.101 4.470 -0.018 0.000 0.301 128 S C -1.381 173.373 174.600 0.256 0.000 1.096 128 S CA -1.658 56.670 58.200 0.213 0.000 1.063 128 S CB 2.460 65.877 63.200 0.363 0.000 1.042 128 S HN 0.304 nan 8.310 nan 0.000 0.494 129 P HA 0.027 nan 4.420 nan 0.000 0.223 129 P C 0.229 177.680 177.300 0.252 0.000 1.151 129 P CA 0.494 63.704 63.100 0.183 0.000 0.787 129 P CB -0.098 31.662 31.700 0.100 0.000 0.788 130 S N -0.642 115.159 115.700 0.168 0.000 2.532 130 S HA 0.638 5.098 4.470 -0.018 0.000 0.301 130 S C -2.927 171.408 174.600 -0.442 0.000 1.083 130 S CA -2.071 56.091 58.200 -0.064 0.000 1.025 130 S CB 1.785 64.975 63.200 -0.017 0.000 1.056 130 S HN -0.139 nan 8.310 nan 0.000 0.494 131 P HA 0.302 nan 4.420 nan 0.000 0.272 131 P C -0.635 176.325 177.300 -0.568 0.000 1.240 131 P CA -0.308 62.116 63.100 -1.127 0.000 0.791 131 P CB 0.719 31.866 31.700 -0.921 0.000 0.978 132 S N -0.203 115.247 115.700 -0.417 0.000 2.720 132 S HA 0.501 4.960 4.470 -0.018 0.000 0.278 132 S C 0.961 175.412 174.600 -0.249 0.000 1.172 132 S CA -0.165 57.734 58.200 -0.502 0.000 1.019 132 S CB 0.604 63.140 63.200 -1.107 0.000 1.049 132 S HN 0.434 nan 8.310 nan 0.000 0.483 133 A N 4.085 126.780 122.820 -0.208 0.000 1.948 133 A HA -0.033 4.276 4.320 -0.018 0.000 0.220 133 A C 2.054 179.539 177.584 -0.165 0.000 1.177 133 A CA 2.569 54.505 52.037 -0.169 0.000 0.636 133 A CB -1.390 17.535 19.000 -0.124 0.000 0.815 133 A HN 0.811 nan 8.150 nan 0.000 0.449 134 T N 0.091 114.556 114.554 -0.148 0.000 2.708 134 T HA -0.086 4.254 4.350 -0.018 0.000 0.266 134 T C 1.828 176.478 174.700 -0.084 0.000 1.037 134 T CA 1.314 63.357 62.100 -0.094 0.000 1.146 134 T CB -0.342 68.497 68.868 -0.047 0.000 0.865 134 T HN 0.367 nan 8.240 nan 0.000 0.435 135 L N 0.673 121.846 121.223 -0.084 0.000 2.012 135 L HA -0.160 4.169 4.340 -0.018 0.000 0.210 135 L C 2.823 179.637 176.870 -0.094 0.000 1.073 135 L CA 1.729 56.570 54.840 0.002 0.000 0.748 135 L CB -0.401 41.725 42.059 0.111 0.000 0.891 135 L HN 0.412 nan 8.230 nan 0.000 0.431 136 E N -0.459 119.557 120.200 -0.307 0.000 2.110 136 E HA -0.316 4.023 4.350 -0.018 0.000 0.193 136 E C 2.128 178.523 176.600 -0.341 0.000 0.988 136 E CA 1.388 57.387 56.400 -0.668 0.000 0.804 136 E CB -0.029 29.123 29.700 -0.912 0.000 0.745 136 E HN 0.482 nan 8.360 nan 0.000 0.458 137 Q N 0.026 119.696 119.800 -0.217 0.000 2.050 137 Q HA -0.194 4.135 4.340 -0.018 0.000 0.202 137 Q C 2.091 178.032 176.000 -0.098 0.000 0.980 137 Q CA 1.629 57.350 55.803 -0.137 0.000 0.840 137 Q CB -0.223 28.454 28.738 -0.102 0.000 0.898 137 Q HN 0.350 nan 8.270 nan 0.000 0.424 138 A N -0.047 122.726 122.820 -0.079 0.000 1.902 138 A HA -0.129 4.181 4.320 -0.018 0.000 0.217 138 A C 2.210 179.778 177.584 -0.026 0.000 1.181 138 A CA 1.514 53.526 52.037 -0.043 0.000 0.623 138 A CB -0.715 18.270 19.000 -0.024 0.000 0.818 138 A HN 0.318 nan 8.150 nan 0.000 0.443 139 V N 0.733 120.630 119.914 -0.029 0.000 2.343 139 V HA -0.300 3.809 4.120 -0.018 0.000 0.247 139 V C 2.175 178.260 176.094 -0.014 0.000 1.051 139 V CA 2.292 64.597 62.300 0.008 0.000 1.036 139 V CB -1.115 30.735 31.823 0.045 0.000 0.654 139 V HN 0.653 nan 8.190 nan 0.000 0.451 140 N N -0.242 118.423 118.700 -0.058 0.000 2.142 140 N HA -0.182 4.547 4.740 -0.018 0.000 0.186 140 N C 2.083 177.574 175.510 -0.031 0.000 1.023 140 N CA 1.362 54.383 53.050 -0.047 0.000 0.852 140 N CB -0.193 38.247 38.487 -0.078 0.000 0.998 140 N HN 0.405 nan 8.380 nan 0.000 0.424 141 S N 0.855 116.532 115.700 -0.037 0.000 2.356 141 S HA -0.123 4.337 4.470 -0.018 0.000 0.223 141 S C 2.060 176.647 174.600 -0.021 0.000 1.032 141 S CA 1.290 59.471 58.200 -0.031 0.000 1.005 141 S CB -0.302 62.875 63.200 -0.037 0.000 0.867 141 S HN 0.384 nan 8.310 nan 0.000 0.449 142 A N 0.516 123.329 122.820 -0.011 0.000 1.908 142 A HA -0.071 4.238 4.320 -0.018 0.000 0.218 142 A C 2.403 179.992 177.584 0.008 0.000 1.181 142 A CA 2.341 54.378 52.037 0.000 0.000 0.627 142 A CB -1.632 17.381 19.000 0.020 0.000 0.818 142 A HN 0.611 nan 8.150 nan 0.000 0.445 143 T N 0.521 115.082 114.554 0.013 0.000 2.746 143 T HA -0.154 4.185 4.350 -0.018 0.000 0.267 143 T C 2.304 177.011 174.700 0.011 0.000 1.039 143 T CA 2.051 64.163 62.100 0.020 0.000 1.142 143 T CB -0.451 68.431 68.868 0.023 0.000 0.866 143 T HN 0.807 nan 8.240 nan 0.000 0.444 144 S N 1.386 117.085 115.700 -0.001 0.000 2.447 144 S HA -0.007 4.452 4.470 -0.018 0.000 0.233 144 S C 1.797 176.393 174.600 -0.006 0.000 1.006 144 S CA 0.497 58.694 58.200 -0.005 0.000 0.957 144 S CB -0.325 62.867 63.200 -0.013 0.000 0.773 144 S HN 0.401 nan 8.310 nan 0.000 0.507 145 R N 0.688 121.182 120.500 -0.010 0.000 2.320 145 R HA 0.247 4.576 4.340 -0.018 0.000 0.211 145 R C 1.350 177.647 176.300 -0.005 0.000 0.931 145 R CA 0.425 56.514 56.100 -0.018 0.000 1.071 145 R CB -0.174 30.104 30.300 -0.038 0.000 1.025 145 R HN 0.631 nan 8.270 nan 0.000 0.495 146 G N 0.589 109.399 108.800 0.016 0.000 2.157 146 G HA2 -0.243 3.707 3.960 -0.018 0.000 0.239 146 G HA3 -0.243 3.707 3.960 -0.018 0.000 0.239 146 G C 0.178 175.117 174.900 0.065 0.000 0.982 146 G CA -0.066 45.060 45.100 0.043 0.000 0.650 146 G HN 0.137 nan 8.290 nan 0.000 0.527 147 V N 1.286 121.228 119.914 0.046 0.000 2.614 147 V HA 0.538 4.647 4.120 -0.018 0.000 0.291 147 V C 0.747 176.887 176.094 0.077 0.000 1.049 147 V CA -0.430 61.906 62.300 0.061 0.000 1.038 147 V CB 1.615 33.461 31.823 0.039 0.000 0.980 147 V HN 0.448 nan 8.190 nan 0.000 0.481 148 L N 7.012 128.294 121.223 0.099 0.000 2.261 148 L HA 0.430 4.759 4.340 -0.018 0.000 0.289 148 L C -0.151 176.777 176.870 0.097 0.000 1.059 148 L CA 0.349 55.248 54.840 0.098 0.000 0.816 148 L CB 1.117 43.243 42.059 0.113 0.000 1.191 148 L HN 0.453 nan 8.230 nan 0.000 0.431 149 V N 6.532 126.500 119.914 0.090 0.000 2.368 149 V HA 0.318 4.427 4.120 -0.018 0.000 0.266 149 V C -0.017 176.135 176.094 0.096 0.000 1.045 149 V CA -0.519 61.838 62.300 0.094 0.000 0.899 149 V CB 1.161 33.040 31.823 0.093 0.000 1.006 149 V HN 0.512 nan 8.190 nan 0.000 0.470 150 V N 4.774 124.747 119.914 0.099 0.000 2.384 150 V HA 0.829 4.939 4.120 -0.018 0.000 0.287 150 V C 0.337 176.488 176.094 0.096 0.000 1.020 150 V CA -0.345 62.012 62.300 0.096 0.000 0.850 150 V CB 1.370 33.252 31.823 0.099 0.000 0.987 150 V HN 0.959 nan 8.190 nan 0.000 0.436 151 A N 3.929 126.803 122.820 0.089 0.000 2.386 151 A HA 0.929 5.238 4.320 -0.018 0.000 0.311 151 A C 0.056 177.686 177.584 0.077 0.000 1.068 151 A CA -0.415 51.673 52.037 0.086 0.000 0.743 151 A CB 1.547 20.598 19.000 0.084 0.000 1.258 151 A HN 1.293 nan 8.150 nan 0.000 0.429 152 A N 1.076 123.945 122.820 0.081 0.000 2.477 152 A HA 0.461 4.770 4.320 -0.018 0.000 0.246 152 A C 1.435 179.055 177.584 0.060 0.000 1.078 152 A CA 0.375 52.463 52.037 0.085 0.000 0.770 152 A CB -0.069 18.986 19.000 0.093 0.000 1.011 152 A HN 1.987 nan 8.150 nan 0.000 0.494 153 S N 2.185 117.923 115.700 0.063 0.000 2.453 153 S HA 0.376 4.835 4.470 -0.018 0.000 0.231 153 S C 1.069 175.688 174.600 0.032 0.000 1.005 153 S CA 0.786 59.003 58.200 0.028 0.000 0.949 153 S CB -0.788 62.435 63.200 0.040 0.000 0.774 153 S HN 2.689 nan 8.310 nan 0.000 0.510 154 G N 0.783 109.629 108.800 0.076 0.000 2.570 154 G HA2 -0.064 3.885 3.960 -0.018 0.000 0.686 154 G HA3 -0.064 3.885 3.960 -0.018 0.000 0.686 154 G C -0.617 174.367 174.900 0.140 0.000 1.257 154 G CA -0.351 44.794 45.100 0.076 0.000 0.846 154 G HN 0.201 nan 8.290 nan 0.000 0.627 155 N N 0.027 118.801 118.700 0.123 0.000 2.275 155 N HA 0.146 4.875 4.740 -0.018 0.000 0.236 155 N C 1.953 177.566 175.510 0.172 0.000 1.154 155 N CA 0.681 53.849 53.050 0.198 0.000 0.866 155 N CB 1.002 39.505 38.487 0.028 0.000 1.093 155 N HN 0.851 nan 8.380 nan 0.000 0.515 156 S N -0.626 115.144 115.700 0.116 0.000 2.527 156 S HA 0.116 4.576 4.470 -0.018 0.000 0.222 156 S C 1.595 176.255 174.600 0.099 0.000 0.985 156 S CA 0.777 59.027 58.200 0.084 0.000 0.921 156 S CB -0.056 63.167 63.200 0.040 0.000 0.772 156 S HN 0.354 nan 8.310 nan 0.000 0.529 157 G N 0.785 109.664 108.800 0.132 0.000 2.179 157 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.260 157 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.260 157 G C 0.321 175.281 174.900 0.101 0.000 0.977 157 G CA 0.156 45.337 45.100 0.136 0.000 0.641 157 G HN 1.305 nan 8.290 nan 0.000 0.533 158 A N -0.005 122.810 122.820 -0.008 0.000 2.332 158 A HA 0.684 4.993 4.320 -0.018 0.000 0.258 158 A C 1.528 178.823 177.584 -0.482 0.000 1.087 158 A CA 0.929 52.884 52.037 -0.138 0.000 0.802 158 A CB 0.610 19.543 19.000 -0.113 0.000 1.042 158 A HN 1.551 nan 8.150 nan 0.000 0.489 159 G N 0.008 108.429 108.800 -0.631 0.000 3.279 159 G HA2 0.390 4.339 3.960 -0.018 0.000 0.230 159 G HA3 0.390 4.339 3.960 -0.018 0.000 0.230 159 G C 0.453 174.963 174.900 -0.651 0.000 1.230 159 G CA 0.759 45.161 45.100 -1.163 0.000 0.891 159 G HN 1.202 nan 8.290 nan 0.000 0.518 166 S N 2.053 117.615 115.700 -0.230 0.000 2.606 166 S HA 0.447 4.906 4.470 -0.018 0.000 0.257 166 S C -0.938 173.406 174.600 -0.426 0.000 1.327 166 S CA 0.073 58.146 58.200 -0.212 0.000 0.984 166 S CB 0.199 63.374 63.200 -0.042 0.000 0.941 166 S HN 0.465 nan 8.310 nan 0.000 0.576 167 Y N 1.260 121.491 120.300 -0.116 0.000 2.387 167 Y HA 0.346 4.885 4.550 -0.018 0.000 0.336 167 Y C -1.383 174.507 175.900 -0.015 0.000 1.067 167 Y CA -2.022 55.958 58.100 -0.202 0.000 1.114 167 Y CB 1.122 39.437 38.460 -0.242 0.000 1.208 167 Y HN 0.458 nan 8.280 nan 0.000 0.458 168 P HA 0.018 nan 4.420 nan 0.000 0.255 168 P C 0.888 178.191 177.300 0.006 0.000 1.248 168 P CA 0.829 64.031 63.100 0.170 0.000 0.807 168 P CB 0.262 32.182 31.700 0.367 0.000 1.150 169 A N 1.574 124.366 122.820 -0.046 0.000 1.958 169 A HA -0.245 4.064 4.320 -0.018 0.000 0.221 169 A C 2.477 179.971 177.584 -0.151 0.000 1.178 169 A CA 2.150 54.149 52.037 -0.063 0.000 0.642 169 A CB -1.262 17.698 19.000 -0.067 0.000 0.816 169 A HN 0.141 nan 8.150 nan 0.000 0.453 170 R N -1.472 118.797 120.500 -0.384 0.000 2.148 170 R HA -0.071 4.259 4.340 -0.018 0.000 0.227 170 R C -0.118 176.044 176.300 -0.230 0.000 1.103 170 R CA 0.445 56.275 56.100 -0.450 0.000 0.983 170 R CB -0.594 29.107 30.300 -0.998 0.000 0.874 170 R HN 0.450 nan 8.270 nan 0.000 0.451 171 Y N -0.000 120.309 120.300 0.016 0.000 2.683 171 Y HA 0.048 4.588 4.550 -0.018 0.000 0.340 171 Y C 1.578 177.495 175.900 0.029 0.000 1.245 171 Y CA -0.209 57.928 58.100 0.062 0.000 1.485 171 Y CB 0.185 38.700 38.460 0.091 0.000 1.328 171 Y HN 0.120 nan 8.280 nan 0.000 0.603 172 A N 2.532 125.482 122.820 0.216 0.000 1.933 172 A HA -0.232 4.077 4.320 -0.018 0.000 0.218 172 A C 1.664 179.308 177.584 0.098 0.000 1.175 172 A CA 1.901 54.006 52.037 0.113 0.000 0.628 172 A CB -0.720 18.330 19.000 0.084 0.000 0.814 172 A HN 0.937 nan 8.150 nan 0.000 0.444 173 N N -0.492 118.275 118.700 0.112 0.000 2.461 173 N HA 0.317 5.046 4.740 -0.018 0.000 0.188 173 N C 0.118 175.688 175.510 0.099 0.000 1.134 173 N CA 0.154 53.253 53.050 0.083 0.000 0.878 173 N CB 0.110 38.629 38.487 0.053 0.000 0.972 173 N HN 0.473 nan 8.380 nan 0.000 0.456 174 A N 0.745 123.641 122.820 0.128 0.000 2.305 174 A HA 0.390 4.700 4.320 -0.018 0.000 0.322 174 A C -0.235 177.399 177.584 0.084 0.000 1.187 174 A CA -0.496 51.611 52.037 0.115 0.000 0.825 174 A CB 0.541 19.629 19.000 0.147 0.000 1.164 174 A HN 0.195 nan 8.150 nan 0.000 0.498 175 M N 3.390 123.037 119.600 0.079 0.000 2.143 175 M HA 0.460 4.929 4.480 -0.018 0.000 0.348 175 M C 0.160 176.498 176.300 0.062 0.000 1.375 175 M CA -0.102 55.239 55.300 0.068 0.000 1.124 175 M CB 0.339 32.984 32.600 0.075 0.000 1.669 175 M HN 0.766 nan 8.290 nan 0.000 0.469 176 A N 5.646 128.494 122.820 0.047 0.000 2.289 176 A HA 0.611 4.921 4.320 -0.018 0.000 0.298 176 A C -0.833 176.783 177.584 0.052 0.000 1.208 176 A CA -0.612 51.447 52.037 0.036 0.000 0.845 176 A CB 0.507 19.508 19.000 0.002 0.000 1.125 176 A HN 0.669 nan 8.150 nan 0.000 0.517 177 V N 3.023 122.976 119.914 0.066 0.000 2.409 177 V HA 0.643 4.752 4.120 -0.018 0.000 0.291 177 V C 0.918 177.069 176.094 0.094 0.000 1.020 177 V CA -0.070 62.280 62.300 0.083 0.000 0.848 177 V CB 1.285 33.167 31.823 0.098 0.000 0.990 177 V HN 1.115 nan 8.190 nan 0.000 0.430 178 G N 2.788 111.646 108.800 0.096 0.000 2.531 178 G HA2 0.759 4.709 3.960 -0.018 0.000 0.313 178 G HA3 0.759 4.709 3.960 -0.018 0.000 0.313 178 G C -0.583 174.387 174.900 0.116 0.000 1.238 178 G CA -0.288 44.875 45.100 0.106 0.000 0.994 178 G HN 1.083 nan 8.290 nan 0.000 0.493 179 A N -0.208 122.675 122.820 0.104 0.000 2.342 179 A HA 0.805 5.114 4.320 -0.018 0.000 0.323 179 A C 0.310 177.928 177.584 0.057 0.000 1.125 179 A CA -0.249 51.851 52.037 0.106 0.000 0.785 179 A CB 1.189 20.308 19.000 0.199 0.000 1.221 179 A HN 1.223 nan 8.150 nan 0.000 0.463 180 T N -0.502 114.109 114.554 0.096 0.000 2.952 180 T HA 0.676 5.015 4.350 -0.018 0.000 0.286 180 T C -0.250 174.552 174.700 0.170 0.000 1.024 180 T CA -0.433 61.734 62.100 0.111 0.000 1.029 180 T CB 1.330 70.262 68.868 0.107 0.000 1.094 180 T HN 0.710 nan 8.240 nan 0.000 0.515 181 D N -0.180 120.290 120.400 0.116 0.000 2.539 181 D HA 0.193 4.822 4.640 -0.018 0.000 0.276 181 D C 1.090 177.386 176.300 -0.007 0.000 1.206 181 D CA -0.787 53.271 54.000 0.096 0.000 1.081 181 D CB 0.349 41.146 40.800 -0.005 0.000 1.142 181 D HN 0.591 nan 8.370 nan 0.000 0.595 182 Q N -1.189 118.399 119.800 -0.354 0.000 2.437 182 Q HA 0.001 4.330 4.340 -0.018 0.000 0.210 182 Q C 0.420 176.216 176.000 -0.340 0.000 0.972 182 Q CA 0.682 56.029 55.803 -0.761 0.000 0.903 182 Q CB -0.115 28.053 28.738 -0.951 0.000 0.967 182 Q HN 0.385 nan 8.270 nan 0.000 0.486 183 N N 0.376 118.967 118.700 -0.182 0.000 2.230 183 N HA 0.018 4.747 4.740 -0.018 0.000 0.202 183 N C -0.329 175.137 175.510 -0.072 0.000 1.119 183 N CA 0.100 53.082 53.050 -0.113 0.000 0.851 183 N CB 0.626 39.057 38.487 -0.093 0.000 0.990 183 N HN 0.104 nan 8.380 nan 0.000 0.497 184 N N 0.621 119.296 118.700 -0.042 0.000 2.800 184 N HA -0.156 4.573 4.740 -0.018 0.000 0.250 184 N C -0.754 174.709 175.510 -0.077 0.000 1.078 184 N CA 0.638 53.659 53.050 -0.048 0.000 0.804 184 N CB -1.455 36.981 38.487 -0.085 0.000 1.135 184 N HN 0.397 nan 8.380 nan 0.000 0.565 185 N N 0.527 119.221 118.700 -0.011 0.000 2.458 185 N HA 0.168 4.897 4.740 -0.018 0.000 0.271 185 N C 0.462 176.055 175.510 0.140 0.000 1.210 185 N CA -0.480 52.609 53.050 0.065 0.000 0.978 185 N CB 0.911 39.413 38.487 0.025 0.000 1.206 185 N HN 0.175 nan 8.380 nan 0.000 0.536 186 R N 0.674 121.297 120.500 0.205 0.000 2.449 186 R HA 0.213 4.542 4.340 -0.018 0.000 0.296 186 R C -0.214 176.011 176.300 -0.124 0.000 1.047 186 R CA -0.381 55.737 56.100 0.030 0.000 1.018 186 R CB 0.180 30.349 30.300 -0.219 0.000 0.962 186 R HN 0.619 nan 8.270 nan 0.000 0.428 187 A N 3.220 125.900 122.820 -0.233 0.000 2.498 187 A HA 0.031 4.341 4.320 -0.018 0.000 0.239 187 A C 1.416 178.674 177.584 -0.542 0.000 1.068 187 A CA 0.399 52.145 52.037 -0.484 0.000 0.766 187 A CB 0.396 18.830 19.000 -0.944 0.000 1.003 187 A HN 1.038 nan 8.150 nan 0.000 0.497 188 S N 1.749 117.216 115.700 -0.388 0.000 2.383 188 S HA -0.245 4.214 4.470 -0.018 0.000 0.229 188 S C 1.313 175.836 174.600 -0.128 0.000 1.030 188 S CA 1.943 60.038 58.200 -0.175 0.000 1.002 188 S CB -0.860 62.325 63.200 -0.024 0.000 0.829 188 S HN 1.173 nan 8.310 nan 0.000 0.467 189 F N 1.858 121.844 119.950 0.060 0.000 2.780 189 F HA 0.463 4.978 4.527 -0.021 0.000 0.299 189 F C 1.032 176.879 175.800 0.077 0.000 1.146 189 F CA -0.393 57.645 58.000 0.063 0.000 1.428 189 F CB -1.002 38.032 39.000 0.056 0.000 1.115 189 F HN 0.122 nan 8.300 nan 0.000 0.583 190 S N 1.652 117.235 115.700 -0.195 0.000 2.498 190 S HA 0.088 4.547 4.470 -0.018 0.000 0.281 190 S C 0.123 174.812 174.600 0.148 0.000 1.265 190 S CA -0.469 57.747 58.200 0.026 0.000 1.071 190 S CB 0.039 63.166 63.200 -0.122 0.000 0.894 190 S HN 0.474 nan 8.310 nan 0.000 0.491 191 Q N 2.931 122.819 119.800 0.148 0.000 2.373 191 Q HA 0.372 4.701 4.340 -0.018 0.000 0.255 191 Q C -0.484 175.583 176.000 0.112 0.000 0.980 191 Q CA 0.064 55.910 55.803 0.072 0.000 0.882 191 Q CB 0.649 29.377 28.738 -0.016 0.000 1.249 191 Q HN 0.819 nan 8.270 nan 0.000 0.438 192 Y N -1.247 119.012 120.300 -0.069 0.000 2.889 192 Y HA 0.843 5.383 4.550 -0.017 0.000 0.317 192 Y C 0.228 176.078 175.900 -0.084 0.000 1.414 192 Y CA -0.492 57.553 58.100 -0.092 0.000 1.091 192 Y CB 0.650 39.023 38.460 -0.144 0.000 1.358 192 Y HN 0.791 nan 8.280 nan 0.000 0.487 193 G N -0.018 108.825 108.800 0.073 0.000 2.396 193 G HA2 0.369 4.319 3.960 -0.018 0.000 0.254 193 G HA3 0.369 4.319 3.960 -0.018 0.000 0.254 193 G C -0.778 174.102 174.900 -0.034 0.000 1.248 193 G CA -0.384 44.690 45.100 -0.042 0.000 1.033 193 G HN 1.614 nan 8.290 nan 0.000 0.502 194 A N -0.179 122.605 122.820 -0.059 0.000 2.561 194 A HA 0.587 4.896 4.320 -0.018 0.000 0.251 194 A C 2.007 179.554 177.584 -0.061 0.000 1.062 194 A CA 2.535 54.544 52.037 -0.046 0.000 0.761 194 A CB -0.616 18.353 19.000 -0.051 0.000 0.986 194 A HN 2.935 nan 8.150 nan 0.000 0.510 195 G N 1.062 109.841 108.800 -0.034 0.000 2.194 195 G HA2 -0.133 3.816 3.960 -0.018 0.000 0.236 195 G HA3 -0.133 3.816 3.960 -0.018 0.000 0.236 195 G C 0.167 175.054 174.900 -0.021 0.000 0.987 195 G CA 0.167 45.246 45.100 -0.035 0.000 0.635 195 G HN 1.621 nan 8.290 nan 0.000 0.520 196 L N 2.007 123.224 121.223 -0.010 0.000 2.477 196 L HA 0.455 4.785 4.340 -0.018 0.000 0.272 196 L C 0.948 177.837 176.870 0.032 0.000 1.157 196 L CA 0.664 55.513 54.840 0.015 0.000 0.889 196 L CB 0.505 42.584 42.059 0.033 0.000 1.158 196 L HN 0.194 nan 8.230 nan 0.000 0.473 197 D N 5.025 125.448 120.400 0.039 0.000 2.262 197 D HA 0.190 4.820 4.640 -0.018 0.000 0.212 197 D C 0.382 176.716 176.300 0.057 0.000 0.964 197 D CA 0.900 54.927 54.000 0.045 0.000 0.875 197 D CB 0.993 41.821 40.800 0.047 0.000 0.996 197 D HN 0.497 nan 8.370 nan 0.000 0.497 198 I N -0.126 120.484 120.570 0.067 0.000 3.033 198 I HA 0.141 4.300 4.170 -0.018 0.000 0.306 198 I C -1.922 174.247 176.117 0.088 0.000 1.473 198 I CA -0.858 60.486 61.300 0.073 0.000 0.951 198 I CB 2.272 40.308 38.000 0.059 0.000 1.338 198 I HN -0.222 nan 8.210 nan 0.000 0.518 199 V N 1.483 121.451 119.914 0.089 0.000 3.102 199 V HA 1.081 5.191 4.120 -0.018 0.000 0.312 199 V C -0.764 175.356 176.094 0.043 0.000 1.135 199 V CA -0.064 62.292 62.300 0.093 0.000 1.022 199 V CB 1.362 33.280 31.823 0.158 0.000 1.056 199 V HN 1.153 nan 8.190 nan 0.000 0.436 200 A N 2.258 125.091 122.820 0.022 0.000 2.602 200 A HA 0.981 5.291 4.320 -0.018 0.000 0.290 200 A C -3.298 174.199 177.584 -0.145 0.000 1.114 200 A CA -1.777 50.206 52.037 -0.089 0.000 0.683 200 A CB 1.532 20.488 19.000 -0.073 0.000 1.281 200 A HN 0.715 nan 8.150 nan 0.000 0.416 201 P HA 0.238 nan 4.420 nan 0.000 0.262 201 P C 0.662 177.889 177.300 -0.121 0.000 1.182 201 P CA 1.097 63.983 63.100 -0.355 0.000 0.761 201 P CB 0.638 31.706 31.700 -1.052 0.000 0.795 202 G N 1.745 110.648 108.800 0.172 0.000 4.008 202 G HA2 0.276 4.225 3.960 -0.018 0.000 0.278 202 G HA3 0.276 4.225 3.960 -0.018 0.000 0.278 202 G C -0.566 174.590 174.900 0.425 0.000 1.021 202 G CA 0.107 45.386 45.100 0.298 0.000 0.833 202 G HN 0.410 nan 8.290 nan 0.000 0.454 203 V N 1.121 121.318 119.914 0.472 0.000 2.604 203 V HA 0.440 4.549 4.120 -0.018 0.000 0.305 203 V C 0.545 176.942 176.094 0.504 0.000 1.043 203 V CA -0.782 61.792 62.300 0.456 0.000 0.888 203 V CB 1.562 33.605 31.823 0.367 0.000 0.995 203 V HN 0.546 nan 8.190 nan 0.000 0.429 204 N N 2.952 121.860 118.700 0.346 0.000 2.727 204 N HA -0.151 4.579 4.740 -0.018 0.000 0.251 204 N C -0.624 175.150 175.510 0.439 0.000 1.040 204 N CA 0.044 53.293 53.050 0.332 0.000 0.712 204 N CB -0.124 38.518 38.487 0.259 0.000 0.912 204 N HN 0.419 nan 8.380 nan 0.000 0.545 205 V N 2.093 122.207 119.914 0.334 0.000 2.348 205 V HA 0.145 4.254 4.120 -0.018 0.000 0.270 205 V C 0.659 176.930 176.094 0.295 0.000 1.037 205 V CA -0.133 62.332 62.300 0.275 0.000 0.872 205 V CB 1.338 33.329 31.823 0.280 0.000 1.002 205 V HN 0.298 nan 8.190 nan 0.000 0.464 206 Q N 3.398 123.309 119.800 0.184 0.000 2.286 206 Q HA 0.564 4.893 4.340 -0.018 0.000 0.257 206 Q C -0.218 175.763 176.000 -0.031 0.000 0.941 206 Q CA 0.127 56.015 55.803 0.141 0.000 0.912 206 Q CB 1.210 30.012 28.738 0.106 0.000 1.192 206 Q HN 0.809 nan 8.270 nan 0.000 0.410 207 S N 1.286 116.899 115.700 -0.145 0.000 2.727 207 S HA 0.433 4.892 4.470 -0.018 0.000 0.278 207 S C -1.187 173.373 174.600 -0.067 0.000 1.186 207 S CA -0.381 57.619 58.200 -0.334 0.000 0.836 207 S CB 1.106 63.727 63.200 -0.964 0.000 1.186 207 S HN 0.771 nan 8.310 nan 0.000 0.499 208 T N 0.645 115.114 114.554 -0.142 0.000 2.932 208 T HA 0.473 4.813 4.350 -0.018 0.000 0.312 208 T C -0.773 173.878 174.700 -0.081 0.000 1.071 208 T CA 0.169 62.080 62.100 -0.316 0.000 1.128 208 T CB 0.305 68.773 68.868 -0.666 0.000 0.984 208 T HN 0.572 nan 8.240 nan 0.000 0.549 209 Y N 1.657 121.819 120.300 -0.229 0.000 2.571 209 Y HA 0.468 5.009 4.550 -0.015 0.000 0.341 209 Y C -2.781 173.126 175.900 0.010 0.000 1.076 209 Y CA -2.532 55.537 58.100 -0.052 0.000 1.029 209 Y CB 2.012 40.466 38.460 -0.010 0.000 1.308 209 Y HN 0.515 nan 8.280 nan 0.000 0.461 210 P HA 0.203 nan 4.420 nan 0.000 0.267 210 P C 0.081 177.365 177.300 -0.027 0.000 1.201 210 P CA 2.196 65.190 63.100 -0.177 0.000 0.775 210 P CB 0.509 32.027 31.700 -0.302 0.000 0.854 211 G N 1.051 109.825 108.800 -0.043 0.000 2.132 211 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.234 211 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.234 211 G C 0.401 175.244 174.900 -0.096 0.000 0.989 211 G CA 0.139 45.218 45.100 -0.035 0.000 0.676 211 G HN 0.566 nan 8.290 nan 0.000 0.522 212 S N -1.574 114.006 115.700 -0.200 0.000 3.641 212 S HA -0.195 4.264 4.470 -0.018 0.000 0.346 212 S C 0.747 175.104 174.600 -0.405 0.000 1.074 212 S CA 2.373 60.259 58.200 -0.524 0.000 1.026 212 S CB -1.512 61.464 63.200 -0.372 0.000 0.908 212 S HN 1.865 nan 8.310 nan 0.000 0.479 213 T N -1.211 113.211 114.554 -0.221 0.000 2.633 213 T HA 0.790 5.130 4.350 -0.018 0.000 0.262 213 T C -1.527 172.801 174.700 -0.620 0.000 0.920 213 T CA -0.469 61.470 62.100 -0.268 0.000 1.062 213 T CB 0.843 69.712 68.868 0.002 0.000 1.390 213 T HN 0.187 nan 8.240 nan 0.000 0.549 214 Y N -0.467 119.940 120.300 0.179 0.000 2.524 214 Y HA 0.747 5.286 4.550 -0.018 0.000 0.347 214 Y C 0.076 175.987 175.900 0.019 0.000 1.005 214 Y CA -0.935 57.231 58.100 0.110 0.000 1.025 214 Y CB 2.285 40.784 38.460 0.066 0.000 1.275 214 Y HN 0.861 nan 8.280 nan 0.000 0.460 215 A N 0.683 123.581 122.820 0.131 0.000 2.594 215 A HA 0.848 5.157 4.320 -0.018 0.000 0.291 215 A C -1.375 176.304 177.584 0.158 0.000 1.105 215 A CA -0.866 51.144 52.037 -0.044 0.000 0.694 215 A CB 1.469 20.137 19.000 -0.552 0.000 1.291 215 A HN 0.520 nan 8.150 nan 0.000 0.410 216 S N 0.261 116.005 115.700 0.073 0.000 2.451 216 S HA 0.766 5.225 4.470 -0.018 0.000 0.301 216 S C -0.632 173.964 174.600 -0.008 0.000 1.116 216 S CA -0.351 57.934 58.200 0.141 0.000 1.093 216 S CB 0.552 63.820 63.200 0.114 0.000 1.017 216 S HN 0.522 nan 8.310 nan 0.000 0.482 217 L N 2.660 123.848 121.223 -0.058 0.000 2.359 217 L HA 0.637 4.966 4.340 -0.018 0.000 0.256 217 L C -0.788 176.071 176.870 -0.019 0.000 1.026 217 L CA -1.099 53.630 54.840 -0.186 0.000 0.828 217 L CB 1.905 43.639 42.059 -0.542 0.000 1.406 217 L HN 0.464 nan 8.230 nan 0.000 0.413 218 N N 0.383 119.062 118.700 -0.034 0.000 2.272 218 N HA 0.843 5.572 4.740 -0.018 0.000 0.305 218 N C -0.453 174.959 175.510 -0.164 0.000 1.103 218 N CA -0.328 52.728 53.050 0.011 0.000 0.791 218 N CB 2.464 40.951 38.487 0.001 0.000 1.356 218 N HN 0.852 nan 8.380 nan 0.000 0.486 219 G N -0.715 108.006 108.800 -0.131 0.000 2.353 219 G HA2 0.119 4.068 3.960 -0.018 0.000 0.308 219 G HA3 0.119 4.068 3.960 -0.018 0.000 0.308 219 G C -0.393 174.648 174.900 0.235 0.000 1.418 219 G CA -0.554 44.388 45.100 -0.264 0.000 0.966 219 G HN 0.631 nan 8.290 nan 0.000 0.638 223 A N -0.168 122.812 122.820 0.267 0.000 1.873 223 A HA -0.048 4.261 4.320 -0.018 0.000 0.215 223 A C 1.913 179.653 177.584 0.261 0.000 1.186 223 A CA 2.459 54.646 52.037 0.250 0.000 0.616 223 A CB -1.071 18.030 19.000 0.169 0.000 0.823 223 A HN 0.466 nan 8.150 nan 0.000 0.442 224 T N 1.092 115.761 114.554 0.192 0.000 2.624 224 T HA -0.135 4.204 4.350 -0.018 0.000 0.268 224 T C -0.206 174.575 174.700 0.135 0.000 1.041 224 T CA 1.986 64.175 62.100 0.149 0.000 1.159 224 T CB -1.328 67.615 68.868 0.126 0.000 0.863 224 T HN 0.521 nan 8.240 nan 0.000 0.434 225 P HA -0.097 nan 4.420 nan 0.000 0.220 225 P C 0.817 178.117 177.300 0.001 0.000 1.148 225 P CA 1.404 64.524 63.100 0.033 0.000 0.803 225 P CB -0.183 31.505 31.700 -0.020 0.000 0.782 226 H N -0.531 118.555 119.070 0.027 0.000 2.353 226 H HA -0.068 4.477 4.556 -0.018 0.000 0.300 226 H C 2.022 177.364 175.328 0.023 0.000 1.090 226 H CA 1.367 57.418 56.048 0.004 0.000 1.327 226 H CB -0.786 28.960 29.762 -0.026 0.000 1.383 226 H HN -0.095 nan 8.280 nan 0.000 0.508 227 V N 0.377 120.394 119.914 0.170 0.000 2.379 227 V HA -0.195 3.914 4.120 -0.018 0.000 0.245 227 V C 2.535 178.691 176.094 0.102 0.000 1.044 227 V CA 1.440 63.811 62.300 0.119 0.000 1.036 227 V CB -0.888 31.001 31.823 0.109 0.000 0.664 227 V HN 0.564 nan 8.190 nan 0.000 0.453 228 A N 0.754 123.632 122.820 0.097 0.000 1.902 228 A HA -0.103 4.206 4.320 -0.018 0.000 0.217 228 A C 2.418 180.053 177.584 0.084 0.000 1.181 228 A CA 2.005 54.097 52.037 0.092 0.000 0.623 228 A CB -1.243 17.810 19.000 0.089 0.000 0.818 228 A HN 0.517 nan 8.150 nan 0.000 0.443 229 G N -0.578 108.261 108.800 0.065 0.000 2.418 229 G HA2 0.006 3.955 3.960 -0.018 0.000 0.217 229 G HA3 0.006 3.955 3.960 -0.018 0.000 0.217 229 G C 1.745 176.689 174.900 0.074 0.000 1.158 229 G CA 1.465 46.599 45.100 0.058 0.000 0.771 229 G HN 0.802 nan 8.290 nan 0.000 0.545 230 A N 1.249 124.117 122.820 0.080 0.000 1.902 230 A HA 0.259 4.568 4.320 -0.018 0.000 0.217 230 A C 2.832 180.468 177.584 0.086 0.000 1.181 230 A CA 2.239 54.322 52.037 0.077 0.000 0.623 230 A CB -0.842 18.202 19.000 0.073 0.000 0.818 230 A HN 0.824 nan 8.150 nan 0.000 0.443 231 A N -0.093 122.784 122.820 0.096 0.000 1.940 231 A HA 0.088 4.398 4.320 -0.018 0.000 0.219 231 A C 2.472 180.110 177.584 0.090 0.000 1.176 231 A CA 2.223 54.326 52.037 0.109 0.000 0.631 231 A CB -0.962 18.108 19.000 0.116 0.000 0.814 231 A HN 1.100 nan 8.150 nan 0.000 0.446 232 A N -0.330 122.539 122.820 0.083 0.000 1.969 232 A HA 0.024 4.334 4.320 -0.018 0.000 0.218 232 A C 2.130 179.738 177.584 0.039 0.000 1.169 232 A CA 1.393 53.471 52.037 0.068 0.000 0.635 232 A CB -0.530 18.519 19.000 0.082 0.000 0.810 232 A HN 0.495 nan 8.150 nan 0.000 0.445 233 L N -0.631 120.621 121.223 0.049 0.000 2.056 233 L HA -0.128 4.202 4.340 -0.018 0.000 0.207 233 L C 2.462 179.330 176.870 -0.003 0.000 1.078 233 L CA 0.937 55.796 54.840 0.033 0.000 0.749 233 L CB -0.775 41.318 42.059 0.056 0.000 0.901 233 L HN 0.210 nan 8.230 nan 0.000 0.433 234 V N 0.320 120.246 119.914 0.020 0.000 2.343 234 V HA -0.289 3.820 4.120 -0.018 0.000 0.247 234 V C 2.621 178.640 176.094 -0.126 0.000 1.051 234 V CA 2.036 64.328 62.300 -0.015 0.000 1.036 234 V CB -0.559 31.348 31.823 0.140 0.000 0.654 234 V HN 0.382 nan 8.190 nan 0.000 0.451 235 K N 0.491 120.852 120.400 -0.064 0.000 2.057 235 K HA -0.229 4.080 4.320 -0.018 0.000 0.207 235 K C 2.260 178.760 176.600 -0.167 0.000 1.049 235 K CA 1.860 58.076 56.287 -0.117 0.000 0.931 235 K CB -0.464 31.973 32.500 -0.105 0.000 0.714 235 K HN 0.544 nan 8.250 nan 0.000 0.440 236 Q N 0.115 119.845 119.800 -0.116 0.000 2.050 236 Q HA -0.232 4.098 4.340 -0.018 0.000 0.202 236 Q C 1.869 177.784 176.000 -0.142 0.000 0.980 236 Q CA 2.031 57.772 55.803 -0.104 0.000 0.840 236 Q CB -0.154 28.552 28.738 -0.053 0.000 0.898 236 Q HN 0.214 nan 8.270 nan 0.000 0.424 237 K N 0.507 120.804 120.400 -0.171 0.000 2.148 237 K HA -0.089 4.221 4.320 -0.018 0.000 0.204 237 K C -0.320 176.071 176.600 -0.348 0.000 1.050 237 K CA 1.556 57.712 56.287 -0.219 0.000 0.942 237 K CB 0.216 32.596 32.500 -0.200 0.000 0.724 237 K HN 0.225 nan 8.250 nan 0.000 0.446 238 N N 0.636 119.044 118.700 -0.487 0.000 2.765 238 N HA 0.176 4.905 4.740 -0.018 0.000 0.277 238 N C -2.386 172.869 175.510 -0.425 0.000 1.750 238 N CA -1.268 51.349 53.050 -0.721 0.000 0.827 238 N CB 1.785 39.202 38.487 -1.784 0.000 1.200 238 N HN 0.046 nan 8.380 nan 0.000 0.494 239 P HA -0.206 nan 4.420 nan 0.000 0.219 239 P C 1.062 178.325 177.300 -0.061 0.000 1.146 239 P CA 1.321 64.334 63.100 -0.144 0.000 0.808 239 P CB 0.267 31.902 31.700 -0.109 0.000 0.779 240 S N -3.806 111.886 115.700 -0.014 0.000 2.558 240 S HA 0.000 4.459 4.470 -0.018 0.000 0.217 240 S C 0.536 175.293 174.600 0.263 0.000 0.975 240 S CA -0.606 57.655 58.200 0.102 0.000 0.912 240 S CB -0.749 62.515 63.200 0.107 0.000 0.776 240 S HN -0.043 nan 8.310 nan 0.000 0.526 241 W N 3.918 125.191 121.300 -0.045 0.000 2.150 241 W HA 0.537 5.186 4.660 -0.019 0.000 0.341 241 W C 1.063 177.569 176.519 -0.021 0.000 1.276 241 W CA -1.468 55.855 57.345 -0.036 0.000 1.238 241 W CB 0.418 29.850 29.460 -0.047 0.000 1.128 241 W HN 0.305 nan 8.180 nan 0.000 0.581 242 S N 1.498 117.297 115.700 0.166 0.000 2.681 242 S HA 0.121 4.580 4.470 -0.018 0.000 0.270 242 S C 1.212 175.880 174.600 0.112 0.000 1.209 242 S CA -0.163 58.096 58.200 0.099 0.000 0.988 242 S CB 0.746 63.965 63.200 0.031 0.000 1.006 242 S HN 0.509 nan 8.310 nan 0.000 0.558 243 N N 1.063 119.818 118.700 0.092 0.000 2.061 243 N HA -0.169 4.561 4.740 -0.018 0.000 0.193 243 N C 1.470 177.024 175.510 0.074 0.000 1.030 243 N CA 1.902 55.009 53.050 0.094 0.000 0.856 243 N CB -1.566 36.969 38.487 0.081 0.000 1.023 243 N HN 0.406 nan 8.380 nan 0.000 0.424 244 V N 1.028 120.963 119.914 0.036 0.000 2.343 244 V HA -0.220 3.889 4.120 -0.018 0.000 0.247 244 V C 2.668 178.748 176.094 -0.024 0.000 1.051 244 V CA 1.835 64.140 62.300 0.008 0.000 1.036 244 V CB -0.874 30.941 31.823 -0.013 0.000 0.654 244 V HN 0.324 nan 8.190 nan 0.000 0.451 245 Q N -0.437 119.313 119.800 -0.084 0.000 2.061 245 Q HA -0.182 4.147 4.340 -0.018 0.000 0.204 245 Q C 2.275 178.250 176.000 -0.042 0.000 0.984 245 Q CA 1.954 57.608 55.803 -0.249 0.000 0.846 245 Q CB -0.271 28.126 28.738 -0.569 0.000 0.902 245 Q HN 0.591 nan 8.270 nan 0.000 0.421 246 I N 0.273 120.948 120.570 0.175 0.000 2.179 246 I HA -0.302 3.857 4.170 -0.018 0.000 0.242 246 I C 2.672 178.922 176.117 0.223 0.000 1.088 246 I CA 1.149 62.642 61.300 0.323 0.000 1.357 246 I CB -0.355 37.809 38.000 0.272 0.000 1.051 246 I HN 0.185 nan 8.210 nan 0.000 0.409 247 R N 1.313 121.894 120.500 0.135 0.000 2.094 247 R HA -0.227 4.103 4.340 -0.018 0.000 0.239 247 R C 2.166 178.519 176.300 0.089 0.000 1.137 247 R CA 2.205 58.365 56.100 0.101 0.000 0.943 247 R CB -0.257 30.086 30.300 0.073 0.000 0.850 247 R HN 0.344 nan 8.270 nan 0.000 0.433 248 N N -0.097 118.642 118.700 0.064 0.000 2.084 248 N HA -0.196 4.533 4.740 -0.018 0.000 0.190 248 N C 1.720 177.287 175.510 0.096 0.000 1.030 248 N CA 1.578 54.656 53.050 0.045 0.000 0.849 248 N CB -0.673 37.809 38.487 -0.009 0.000 1.012 248 N HN 0.408 nan 8.380 nan 0.000 0.423 249 H N 0.966 120.053 119.070 0.027 0.000 2.353 249 H HA 0.092 4.637 4.556 -0.017 0.000 0.300 249 H C 2.095 177.489 175.328 0.109 0.000 1.090 249 H CA 1.222 57.331 56.048 0.102 0.000 1.327 249 H CB -0.356 29.572 29.762 0.277 0.000 1.383 249 H HN 0.091 nan 8.280 nan 0.000 0.508 250 L N 0.068 121.345 121.223 0.090 0.000 2.042 250 L HA -0.221 4.108 4.340 -0.018 0.000 0.210 250 L C 2.477 179.337 176.870 -0.015 0.000 1.076 250 L CA 1.794 56.643 54.840 0.015 0.000 0.749 250 L CB -0.353 41.749 42.059 0.073 0.000 0.893 250 L HN 0.281 nan 8.230 nan 0.000 0.432 251 K N -0.282 120.126 120.400 0.013 0.000 2.057 251 K HA -0.118 4.191 4.320 -0.018 0.000 0.206 251 K C 1.906 178.499 176.600 -0.013 0.000 1.050 251 K CA 1.306 57.598 56.287 0.010 0.000 0.935 251 K CB -0.247 32.269 32.500 0.025 0.000 0.715 251 K HN 0.270 nan 8.250 nan 0.000 0.439 252 N N 0.487 119.173 118.700 -0.024 0.000 2.223 252 N HA -0.110 4.619 4.740 -0.018 0.000 0.185 252 N C 1.650 177.116 175.510 -0.073 0.000 1.016 252 N CA 1.746 54.777 53.050 -0.031 0.000 0.863 252 N CB -0.253 38.237 38.487 0.006 0.000 0.983 252 N HN 0.373 nan 8.380 nan 0.000 0.429 253 T N -2.824 111.647 114.554 -0.139 0.000 3.105 253 T HA 0.508 4.847 4.350 -0.018 0.000 0.253 253 T C 0.621 175.274 174.700 -0.078 0.000 1.047 253 T CA -0.448 61.571 62.100 -0.136 0.000 0.944 253 T CB 0.100 68.812 68.868 -0.259 0.000 1.016 253 T HN 0.138 nan 8.240 nan 0.000 0.544 254 A N 1.611 124.398 122.820 -0.055 0.000 2.386 254 A HA 0.515 4.824 4.320 -0.018 0.000 0.248 254 A C 0.541 178.104 177.584 -0.034 0.000 1.082 254 A CA -0.344 51.673 52.037 -0.033 0.000 0.789 254 A CB -0.063 18.929 19.000 -0.014 0.000 1.025 254 A HN 0.383 nan 8.150 nan 0.000 0.490 255 T N 2.255 116.786 114.554 -0.038 0.000 2.727 255 T HA 0.257 4.596 4.350 -0.018 0.000 0.295 255 T C 0.631 175.296 174.700 -0.060 0.000 0.915 255 T CA 0.291 62.363 62.100 -0.047 0.000 1.066 255 T CB 0.263 69.100 68.868 -0.053 0.000 0.891 255 T HN 0.746 nan 8.240 nan 0.000 0.516 256 S N 3.101 118.772 115.700 -0.049 0.000 2.546 256 S HA 0.130 4.589 4.470 -0.018 0.000 0.290 256 S C 1.002 175.539 174.600 -0.105 0.000 1.290 256 S CA -0.413 57.757 58.200 -0.051 0.000 1.069 256 S CB -0.022 63.162 63.200 -0.027 0.000 0.846 256 S HN 0.656 nan 8.310 nan 0.000 0.495 257 L N 4.597 125.719 121.223 -0.167 0.000 2.731 257 L HA 0.386 4.716 4.340 -0.018 0.000 0.240 257 L C 1.333 178.082 176.870 -0.201 0.000 1.120 257 L CA 0.321 54.957 54.840 -0.340 0.000 0.913 257 L CB -0.252 41.287 42.059 -0.867 0.000 1.213 257 L HN 1.000 nan 8.230 nan 0.000 0.515 258 G N -0.292 108.489 108.800 -0.032 0.000 2.390 258 G HA2 -0.232 3.717 3.960 -0.018 0.000 0.202 258 G HA3 -0.232 3.717 3.960 -0.018 0.000 0.202 258 G C -0.287 174.710 174.900 0.162 0.000 1.210 258 G CA -0.091 45.048 45.100 0.066 0.000 1.271 258 G HN -0.033 nan 8.290 nan 0.000 0.543 259 S N 1.513 117.336 115.700 0.206 0.000 2.885 259 S HA 0.277 4.736 4.470 -0.018 0.000 0.334 259 S C 2.074 176.747 174.600 0.121 0.000 1.224 259 S CA 1.587 59.859 58.200 0.120 0.000 1.080 259 S CB 0.137 63.345 63.200 0.014 0.000 0.801 259 S HN 1.837 nan 8.310 nan 0.000 0.510 260 T N 2.346 116.943 114.554 0.072 0.000 3.007 260 T HA -0.096 4.243 4.350 -0.018 0.000 0.270 260 T C 1.598 176.317 174.700 0.031 0.000 1.107 260 T CA 1.292 63.430 62.100 0.063 0.000 1.118 260 T CB -0.358 68.537 68.868 0.046 0.000 0.889 260 T HN 0.743 nan 8.240 nan 0.000 0.506 261 N N 0.761 119.463 118.700 0.004 0.000 2.171 261 N HA 0.021 4.751 4.740 -0.018 0.000 0.184 261 N C 1.852 177.353 175.510 -0.015 0.000 1.021 261 N CA 0.909 53.973 53.050 0.024 0.000 0.854 261 N CB -0.081 38.430 38.487 0.040 0.000 0.994 261 N HN 0.401 nan 8.380 nan 0.000 0.426 262 L N -0.682 120.373 121.223 -0.279 0.000 2.162 262 L HA -0.060 4.269 4.340 -0.018 0.000 0.205 262 L C 0.961 177.451 176.870 -0.634 0.000 1.086 262 L CA 0.844 55.273 54.840 -0.685 0.000 0.778 262 L CB -0.110 41.207 42.059 -1.237 0.000 0.928 262 L HN 0.235 nan 8.230 nan 0.000 0.446 263 Y N -0.992 119.297 120.300 -0.019 0.000 2.527 263 Y HA 0.400 4.939 4.550 -0.019 0.000 0.247 263 Y C 1.530 177.436 175.900 0.009 0.000 1.138 263 Y CA -0.035 58.060 58.100 -0.008 0.000 1.228 263 Y CB -0.034 38.412 38.460 -0.025 0.000 1.252 263 Y HN 0.163 nan 8.280 nan 0.000 0.531 264 G N 1.351 110.222 108.800 0.118 0.000 2.583 264 G HA2 -0.427 3.522 3.960 -0.018 0.000 0.292 264 G HA3 -0.427 3.522 3.960 -0.018 0.000 0.292 264 G C 1.511 176.468 174.900 0.094 0.000 1.203 264 G CA 1.159 46.311 45.100 0.086 0.000 0.987 264 G HN 0.633 nan 8.290 nan 0.000 0.554 265 S N 0.740 116.482 115.700 0.070 0.000 2.515 265 S HA 0.424 4.883 4.470 -0.018 0.000 0.231 265 S C 1.776 176.403 174.600 0.045 0.000 0.987 265 S CA 1.358 59.587 58.200 0.049 0.000 0.936 265 S CB -0.232 62.987 63.200 0.032 0.000 0.766 265 S HN 2.818 nan 8.310 nan 0.000 0.528 266 G N 0.475 109.314 108.800 0.066 0.000 2.318 266 G HA2 0.098 4.047 3.960 -0.018 0.000 0.367 266 G HA3 0.098 4.047 3.960 -0.018 0.000 0.367 266 G C -1.167 173.737 174.900 0.008 0.000 1.260 266 G CA -0.514 44.597 45.100 0.019 0.000 1.055 266 G HN 0.774 nan 8.290 nan 0.000 0.484 267 L N 0.797 121.994 121.223 -0.044 0.000 2.319 267 L HA 0.676 5.005 4.340 -0.018 0.000 0.280 267 L C 1.099 177.955 176.870 -0.024 0.000 1.099 267 L CA -0.257 54.560 54.840 -0.038 0.000 0.828 267 L CB 1.214 43.233 42.059 -0.066 0.000 1.150 267 L HN 1.169 nan 8.230 nan 0.000 0.442 268 V N 6.130 126.038 119.914 -0.011 0.000 2.788 268 V HA 0.089 4.198 4.120 -0.018 0.000 0.307 268 V C -0.030 176.055 176.094 -0.016 0.000 1.069 268 V CA 0.134 62.432 62.300 -0.004 0.000 1.173 268 V CB 0.629 32.464 31.823 0.021 0.000 0.925 268 V HN 0.993 nan 8.190 nan 0.000 0.492 269 N N 4.748 123.438 118.700 -0.018 0.000 2.617 269 N HA 0.461 5.190 4.740 -0.018 0.000 0.263 269 N C 0.407 175.906 175.510 -0.018 0.000 1.074 269 N CA 0.156 53.192 53.050 -0.024 0.000 0.841 269 N CB 1.650 40.118 38.487 -0.031 0.000 1.221 269 N HN 0.716 nan 8.380 nan 0.000 0.529 270 A N 2.548 125.361 122.820 -0.012 0.000 1.933 270 A HA -0.113 4.196 4.320 -0.018 0.000 0.218 270 A C 1.735 179.312 177.584 -0.012 0.000 1.175 270 A CA 1.160 53.194 52.037 -0.004 0.000 0.628 270 A CB -0.241 18.753 19.000 -0.010 0.000 0.814 270 A HN 0.731 nan 8.150 nan 0.000 0.444 271 E N 0.090 120.273 120.200 -0.027 0.000 2.112 271 E HA -0.048 4.291 4.350 -0.018 0.000 0.190 271 E C 2.125 178.722 176.600 -0.006 0.000 0.979 271 E CA 0.927 57.313 56.400 -0.023 0.000 0.814 271 E CB -0.191 29.488 29.700 -0.037 0.000 0.762 271 E HN 0.470 nan 8.360 nan 0.000 0.460 272 A N 1.177 123.990 122.820 -0.013 0.000 1.969 272 A HA -0.013 4.296 4.320 -0.018 0.000 0.218 272 A C 2.316 179.896 177.584 -0.007 0.000 1.169 272 A CA 1.627 53.657 52.037 -0.011 0.000 0.635 272 A CB -0.453 18.530 19.000 -0.029 0.000 0.810 272 A HN 0.346 nan 8.150 nan 0.000 0.445 273 A N -0.812 121.997 122.820 -0.019 0.000 2.016 273 A HA 0.400 4.709 4.320 -0.018 0.000 0.217 273 A C 1.996 179.684 177.584 0.175 0.000 1.162 273 A CA 1.428 53.461 52.037 -0.006 0.000 0.662 273 A CB -0.413 18.596 19.000 0.014 0.000 0.812 273 A HN 1.041 nan 8.150 nan 0.000 0.450 274 A N -0.051 122.820 122.820 0.085 0.000 2.465 274 A HA 0.349 4.658 4.320 -0.018 0.000 0.255 274 A C 1.037 178.639 177.584 0.030 0.000 1.274 274 A CA -0.126 51.942 52.037 0.051 0.000 0.920 274 A CB -0.244 18.770 19.000 0.023 0.000 1.033 274 A HN 0.659 nan 8.150 nan 0.000 0.516 275 R N 0.000 120.535 120.500 0.058 0.000 2.786 275 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 275 R CA 0.000 56.119 56.100 0.032 0.000 0.921 275 R CB 0.000 30.320 30.300 0.034 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535