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 1fea_1_D DATA FIRST_RESID 1 DATA SEQUENCE SRAYDLVVIG AGSGGLEAGW NAASLHKKRV AVIDLQKHHG PPHYAALGGT DATA SEQUENCE cVNVGcVPKK LMVTGANYMD TIRESAGFGW ELDRESVRPN WKALIAAKNK DATA SEQUENCE AVSGINDSYE GMFADTEGLT FHQGFGALQD NHTVLVRESA DPNSAVLETL DATA SEQUENCE DTEYILLATG SWPQHLGIEG DDLCITSNEA FYLDEAPKRA LCVGGGYISI DATA SEQUENCE EFAGIFNAYK ARGGQVDLAY RGDMILRGFD SELRKQLTEQ LRANGINVRT DATA SEQUENCE HENPAKVTKN ADGTRHVVFE SGAEADYDVV MLAIGRVPRS QTLQLEKAGV DATA SEQUENCE EVAKNGAIKV DAYSKTNVDN IYAIGDVTDR VMLTPVAINE GAAFVDTVFA DATA SEQUENCE NKPRATDHTK VACAVFSIPP MGVCGYVEED AAKKYDQVAV YESSFTPLMH DATA SEQUENCE NISGSTYKKF MVRIVTNHAD GEVLGVHMLG DSSPEIIQSV AICLKMGAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPAYFYEKG KRVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 R N 0.730 121.218 120.500 -0.020 0.000 1.293 2 R HA 0.006 4.350 4.340 0.007 0.000 0.420 2 R C 0.815 177.117 176.300 0.003 0.000 1.263 2 R CA 0.866 56.969 56.100 0.004 0.000 0.763 2 R CB -1.462 28.847 30.300 0.015 0.000 2.682 2 R HN 0.902 nan 8.270 nan 0.000 0.507 3 A N 3.250 126.067 122.820 -0.006 0.000 1.986 3 A HA -0.057 4.267 4.320 0.007 0.000 0.220 3 A C 0.153 177.546 177.584 -0.319 0.000 1.171 3 A CA 1.812 53.764 52.037 -0.142 0.000 0.640 3 A CB -0.170 18.783 19.000 -0.079 0.000 0.811 3 A HN 0.511 nan 8.150 nan 0.000 0.451 4 Y N -1.794 118.536 120.300 0.050 0.000 2.492 4 Y HA 0.302 4.856 4.550 0.006 0.000 0.346 4 Y C 0.392 176.359 175.900 0.113 0.000 0.997 4 Y CA -1.080 57.059 58.100 0.065 0.000 1.025 4 Y CB 1.617 40.107 38.460 0.049 0.000 1.263 4 Y HN 0.096 nan 8.280 nan 0.000 0.454 5 D N 1.312 121.874 120.400 0.271 0.000 2.137 5 D HA -0.024 4.619 4.640 0.007 0.000 0.202 5 D C -0.175 176.394 176.300 0.449 0.000 0.970 5 D CA 1.424 55.618 54.000 0.324 0.000 0.837 5 D CB 0.628 41.540 40.800 0.187 0.000 0.981 5 D HN 0.241 nan 8.370 nan 0.000 0.475 6 L N 0.152 121.580 121.223 0.341 0.000 2.409 6 L HA 0.399 4.743 4.340 0.007 0.000 0.262 6 L C -1.569 175.412 176.870 0.184 0.000 0.992 6 L CA -0.731 54.316 54.840 0.345 0.000 0.817 6 L CB 2.661 44.931 42.059 0.352 0.000 1.350 6 L HN -0.329 nan 8.230 nan 0.000 0.411 7 V N 4.303 124.290 119.914 0.123 0.000 2.525 7 V HA 0.543 4.667 4.120 0.007 0.000 0.299 7 V C -0.877 175.222 176.094 0.008 0.000 1.034 7 V CA -0.687 61.590 62.300 -0.039 0.000 0.863 7 V CB 1.917 33.662 31.823 -0.129 0.000 0.999 7 V HN 0.499 nan 8.190 nan 0.000 0.423 8 V N 5.908 125.821 119.914 -0.001 0.000 2.370 8 V HA 0.507 4.631 4.120 0.007 0.000 0.283 8 V C -0.068 176.007 176.094 -0.030 0.000 1.023 8 V CA -0.465 61.837 62.300 0.004 0.000 0.857 8 V CB 1.689 33.538 31.823 0.044 0.000 0.985 8 V HN 0.719 nan 8.190 nan 0.000 0.443 9 I N 4.732 125.276 120.570 -0.044 0.000 2.282 9 I HA 0.667 4.841 4.170 0.007 0.000 0.290 9 I C 0.801 176.890 176.117 -0.048 0.000 1.090 9 I CA 0.132 61.393 61.300 -0.065 0.000 1.231 9 I CB 0.806 38.767 38.000 -0.064 0.000 1.434 9 I HN 0.918 nan 8.210 nan 0.000 0.487 10 G N 4.366 113.143 108.800 -0.038 0.000 2.648 10 G HA2 0.140 4.104 3.960 0.007 0.000 0.317 10 G HA3 0.140 4.104 3.960 0.007 0.000 0.317 10 G C -0.122 174.791 174.900 0.022 0.000 1.216 10 G CA -0.417 44.673 45.100 -0.016 0.000 1.210 10 G HN 0.745 nan 8.290 nan 0.000 0.583 11 A N 1.154 124.004 122.820 0.051 0.000 2.543 11 A HA 0.673 4.997 4.320 0.007 0.000 0.258 11 A C 1.512 179.094 177.584 -0.004 0.000 1.391 11 A CA 1.289 53.374 52.037 0.080 0.000 1.066 11 A CB -0.355 18.762 19.000 0.196 0.000 0.972 11 A HN 1.777 nan 8.150 nan 0.000 0.560 12 G N -1.031 107.771 108.800 0.003 0.000 2.574 12 G HA2 0.351 4.315 3.960 0.007 0.000 0.248 12 G HA3 0.351 4.315 3.960 0.007 0.000 0.248 12 G C 1.131 176.023 174.900 -0.013 0.000 1.422 12 G CA 0.501 45.599 45.100 -0.003 0.000 1.051 12 G HN 0.265 nan 8.290 nan 0.000 0.560 13 S N -0.276 115.435 115.700 0.019 0.000 2.359 13 S HA -0.118 4.356 4.470 0.007 0.000 0.224 13 S C 2.400 177.023 174.600 0.039 0.000 1.035 13 S CA 1.688 59.907 58.200 0.031 0.000 1.018 13 S CB -0.613 62.618 63.200 0.051 0.000 0.876 13 S HN 0.755 nan 8.310 nan 0.000 0.448 14 G N 1.029 109.855 108.800 0.044 0.000 2.404 14 G HA2 0.108 4.072 3.960 0.007 0.000 0.213 14 G HA3 0.108 4.072 3.960 0.007 0.000 0.213 14 G C 1.479 176.407 174.900 0.046 0.000 1.189 14 G CA 0.700 45.830 45.100 0.050 0.000 0.796 14 G HN 0.550 nan 8.290 nan 0.000 0.532 15 G N 0.940 109.757 108.800 0.028 0.000 2.476 15 G HA2 -0.197 3.767 3.960 0.007 0.000 0.218 15 G HA3 -0.197 3.767 3.960 0.007 0.000 0.218 15 G C 1.721 176.661 174.900 0.066 0.000 1.164 15 G CA 1.007 46.128 45.100 0.035 0.000 0.768 15 G HN 0.310 nan 8.290 nan 0.000 0.560 16 L N 0.571 121.814 121.223 0.033 0.000 2.131 16 L HA 0.049 4.393 4.340 0.007 0.000 0.210 16 L C 2.603 179.526 176.870 0.088 0.000 1.092 16 L CA 1.922 56.770 54.840 0.013 0.000 0.759 16 L CB -0.545 41.426 42.059 -0.146 0.000 0.903 16 L HN 0.328 nan 8.230 nan 0.000 0.435 17 E N -0.516 119.741 120.200 0.095 0.000 2.028 17 E HA -0.122 4.232 4.350 0.007 0.000 0.190 17 E C 2.197 178.921 176.600 0.206 0.000 0.984 17 E CA 1.454 57.945 56.400 0.151 0.000 0.800 17 E CB -0.274 29.495 29.700 0.115 0.000 0.758 17 E HN 0.365 nan 8.360 nan 0.000 0.448 18 A N 0.411 123.345 122.820 0.190 0.000 1.877 18 A HA -0.065 4.259 4.320 0.007 0.000 0.216 18 A C 2.496 180.223 177.584 0.238 0.000 1.186 18 A CA 2.030 54.226 52.037 0.264 0.000 0.620 18 A CB -1.532 17.618 19.000 0.250 0.000 0.822 18 A HN 0.422 nan 8.150 nan 0.000 0.443 19 G N -1.239 107.677 108.800 0.194 0.000 2.491 19 G HA2 -0.335 3.629 3.960 0.007 0.000 0.218 19 G HA3 -0.335 3.629 3.960 0.007 0.000 0.218 19 G C 1.569 176.565 174.900 0.160 0.000 1.180 19 G CA 1.061 46.266 45.100 0.175 0.000 0.774 19 G HN 0.713 nan 8.290 nan 0.000 0.562 20 W N 1.701 122.993 121.300 -0.014 0.000 2.358 20 W HA -0.108 4.556 4.660 0.006 0.000 0.303 20 W C 1.950 178.454 176.519 -0.025 0.000 1.208 20 W CA 1.344 58.659 57.345 -0.050 0.000 1.274 20 W CB -0.099 29.320 29.460 -0.068 0.000 1.138 20 W HN 0.189 nan 8.180 nan 0.000 0.515 21 N N 1.048 119.736 118.700 -0.020 0.000 2.171 21 N HA -0.109 4.635 4.740 0.007 0.000 0.184 21 N C 1.963 177.403 175.510 -0.116 0.000 1.021 21 N CA 2.130 55.106 53.050 -0.122 0.000 0.854 21 N CB -1.214 37.327 38.487 0.090 0.000 0.994 21 N HN 0.143 nan 8.380 nan 0.000 0.426 22 A N 0.832 123.640 122.820 -0.020 0.000 1.940 22 A HA 0.007 4.331 4.320 0.007 0.000 0.219 22 A C 2.287 179.726 177.584 -0.243 0.000 1.176 22 A CA 2.055 54.020 52.037 -0.120 0.000 0.631 22 A CB -0.738 18.118 19.000 -0.241 0.000 0.814 22 A HN 0.338 nan 8.150 nan 0.000 0.446 23 A N -1.670 120.997 122.820 -0.254 0.000 1.878 23 A HA 0.102 4.426 4.320 0.007 0.000 0.213 23 A C 2.450 179.796 177.584 -0.397 0.000 1.192 23 A CA 1.746 53.616 52.037 -0.279 0.000 0.619 23 A CB -0.673 18.207 19.000 -0.199 0.000 0.837 23 A HN 0.414 nan 8.150 nan 0.000 0.446 24 S N -0.635 114.669 115.700 -0.659 0.000 2.336 24 S HA -0.003 4.471 4.470 0.007 0.000 0.216 24 S C 1.747 176.052 174.600 -0.492 0.000 1.032 24 S CA 1.150 58.912 58.200 -0.731 0.000 0.973 24 S CB -0.277 62.151 63.200 -1.287 0.000 0.888 24 S HN 0.323 nan 8.310 nan 0.000 0.455 25 L N 0.520 121.431 121.223 -0.520 0.000 2.291 25 L HA 0.069 4.413 4.340 0.007 0.000 0.214 25 L C 1.100 177.489 176.870 -0.801 0.000 1.120 25 L CA 1.740 56.224 54.840 -0.594 0.000 0.799 25 L CB -0.507 41.181 42.059 -0.618 0.000 0.925 25 L HN 0.390 nan 8.230 nan 0.000 0.446 26 H N -2.350 116.599 119.070 -0.203 0.000 3.058 26 H HA 0.198 4.758 4.556 0.006 0.000 0.266 26 H C 0.298 175.516 175.328 -0.184 0.000 1.135 26 H CA -0.336 55.608 56.048 -0.173 0.000 1.174 26 H CB 0.541 30.196 29.762 -0.180 0.000 1.581 26 H HN -0.139 nan 8.280 nan 0.000 0.553 27 K N 0.080 120.393 120.400 -0.144 0.000 3.274 27 K HA -0.172 4.152 4.320 0.007 0.000 0.300 27 K C -0.233 176.295 176.600 -0.120 0.000 1.230 27 K CA 0.485 56.697 56.287 -0.123 0.000 0.884 27 K CB -1.344 31.108 32.500 -0.080 0.000 1.242 27 K HN 0.217 nan 8.250 nan 0.000 0.467 28 K N 1.021 121.310 120.400 -0.185 0.000 2.230 28 K HA 0.166 4.490 4.320 0.007 0.000 0.253 28 K C 0.517 177.055 176.600 -0.104 0.000 1.008 28 K CA 0.047 56.207 56.287 -0.211 0.000 0.910 28 K CB 0.359 32.558 32.500 -0.502 0.000 0.994 28 K HN 0.102 nan 8.250 nan 0.000 0.495 29 R N 0.796 121.277 120.500 -0.033 0.000 2.233 29 R HA 0.308 4.652 4.340 0.007 0.000 0.334 29 R C -0.918 175.505 176.300 0.206 0.000 1.037 29 R CA -0.521 55.613 56.100 0.056 0.000 0.920 29 R CB 0.541 30.827 30.300 -0.024 0.000 1.137 29 R HN 0.159 nan 8.270 nan 0.000 0.492 30 V N 1.829 121.870 119.914 0.212 0.000 2.459 30 V HA 0.619 4.743 4.120 0.007 0.000 0.295 30 V C 0.077 176.338 176.094 0.278 0.000 1.029 30 V CA -1.032 61.403 62.300 0.226 0.000 0.874 30 V CB 1.736 33.633 31.823 0.122 0.000 0.985 30 V HN 0.774 nan 8.190 nan 0.000 0.438 31 A N 4.569 127.445 122.820 0.093 0.000 2.273 31 A HA 0.796 5.120 4.320 0.007 0.000 0.315 31 A C -0.647 176.946 177.584 0.015 0.000 1.256 31 A CA -0.488 51.511 52.037 -0.064 0.000 0.851 31 A CB 1.058 19.534 19.000 -0.875 0.000 1.172 31 A HN 0.673 nan 8.150 nan 0.000 0.508 32 V N 4.180 124.217 119.914 0.204 0.000 2.427 32 V HA 0.454 4.578 4.120 0.007 0.000 0.286 32 V C -0.126 175.972 176.094 0.007 0.000 1.034 32 V CA -0.192 62.213 62.300 0.176 0.000 0.893 32 V CB 1.260 33.322 31.823 0.398 0.000 0.982 32 V HN 0.746 nan 8.190 nan 0.000 0.452 33 I N 4.014 124.534 120.570 -0.084 0.000 2.509 33 I HA 0.617 4.791 4.170 0.007 0.000 0.293 33 I C -0.612 175.396 176.117 -0.182 0.000 1.020 33 I CA -0.229 60.928 61.300 -0.239 0.000 1.088 33 I CB 2.000 39.874 38.000 -0.210 0.000 1.267 33 I HN 0.578 nan 8.210 nan 0.000 0.430 34 D N 3.795 124.026 120.400 -0.281 0.000 2.623 34 D HA 0.329 4.973 4.640 0.007 0.000 0.241 34 D C 0.409 176.579 176.300 -0.218 0.000 1.241 34 D CA -0.505 53.416 54.000 -0.132 0.000 0.788 34 D CB 2.389 43.268 40.800 0.131 0.000 1.413 34 D HN 0.342 nan 8.370 nan 0.000 0.429 35 L N 0.210 121.243 121.223 -0.317 0.000 2.141 35 L HA -0.045 4.299 4.340 0.007 0.000 0.209 35 L C 1.001 177.781 176.870 -0.150 0.000 1.094 35 L CA 0.993 55.544 54.840 -0.481 0.000 0.763 35 L CB -0.321 41.190 42.059 -0.914 0.000 0.908 35 L HN 0.411 nan 8.230 nan 0.000 0.437 36 Q N -2.188 117.624 119.800 0.019 0.000 2.522 36 Q HA 0.264 4.608 4.340 0.007 0.000 0.285 36 Q C -0.458 175.600 176.000 0.097 0.000 0.982 36 Q CA -0.769 55.100 55.803 0.110 0.000 0.805 36 Q CB 1.897 30.713 28.738 0.131 0.000 1.457 36 Q HN -0.202 nan 8.270 nan 0.000 0.394 37 K N -0.411 120.003 120.400 0.023 0.000 2.305 37 K HA 0.096 4.420 4.320 0.007 0.000 0.199 37 K C -0.446 175.888 176.600 -0.443 0.000 1.047 37 K CA 0.909 57.048 56.287 -0.247 0.000 0.976 37 K CB 0.309 32.695 32.500 -0.189 0.000 0.765 37 K HN 0.540 nan 8.250 nan 0.000 0.474 38 H N -1.448 117.627 119.070 0.007 0.000 2.895 38 H HA 0.160 4.720 4.556 0.007 0.000 0.373 38 H C -0.904 174.437 175.328 0.022 0.000 1.174 38 H CA -1.022 55.042 56.048 0.027 0.000 1.144 38 H CB 1.030 30.764 29.762 -0.047 0.000 1.793 38 H HN 0.143 nan 8.280 nan 0.000 0.551 39 H N 0.276 119.465 119.070 0.197 0.000 2.836 39 H HA 0.501 5.061 4.556 0.007 0.000 0.368 39 H C 0.653 176.060 175.328 0.132 0.000 1.164 39 H CA 0.123 56.277 56.048 0.177 0.000 1.425 39 H CB 0.459 30.348 29.762 0.212 0.000 1.414 39 H HN 0.977 nan 8.280 nan 0.000 0.614 40 G N 0.863 109.706 108.800 0.071 0.000 2.440 40 G HA2 -0.033 3.930 3.960 0.007 0.000 0.684 40 G HA3 -0.033 3.930 3.960 0.007 0.000 0.684 40 G C -3.179 171.301 174.900 -0.701 0.000 1.309 40 G CA -0.803 44.050 45.100 -0.411 0.000 0.931 40 G HN 0.777 nan 8.290 nan 0.000 0.612 41 P HA 0.190 nan 4.420 nan 0.000 0.265 41 P C -1.815 175.166 177.300 -0.532 0.000 1.193 41 P CA -0.547 61.978 63.100 -0.959 0.000 0.765 41 P CB 1.286 32.635 31.700 -0.586 0.000 0.823 42 P HA 0.073 nan 4.420 nan 0.000 0.259 42 P C 0.731 177.660 177.300 -0.618 0.000 1.233 42 P CA 0.908 63.664 63.100 -0.573 0.000 0.827 42 P CB 0.208 31.623 31.700 -0.475 0.000 1.154 43 H N -2.873 116.026 119.070 -0.285 0.000 2.592 43 H HA 0.110 4.670 4.556 0.007 0.000 0.265 43 H C 0.434 175.837 175.328 0.125 0.000 0.955 43 H CA 0.246 56.280 56.048 -0.024 0.000 1.175 43 H CB -0.007 29.760 29.762 0.008 0.000 1.433 43 H HN -0.116 nan 8.280 nan 0.000 0.537 44 Y N -0.880 119.551 120.300 0.218 0.000 2.750 44 Y HA -0.415 4.139 4.550 0.007 0.000 0.477 44 Y C 1.423 177.461 175.900 0.230 0.000 1.138 44 Y CA 0.277 58.503 58.100 0.210 0.000 2.829 44 Y CB -1.785 36.814 38.460 0.231 0.000 1.073 44 Y HN 0.306 nan 8.280 nan 0.000 0.590 45 A N 1.697 124.766 122.820 0.416 0.000 2.332 45 A HA 0.808 5.132 4.320 0.007 0.000 0.258 45 A C 0.509 178.209 177.584 0.193 0.000 1.087 45 A CA 0.702 52.904 52.037 0.276 0.000 0.802 45 A CB 0.629 19.800 19.000 0.285 0.000 1.042 45 A HN 1.468 nan 8.150 nan 0.000 0.489 46 A N -0.139 122.764 122.820 0.137 0.000 2.806 46 A HA 0.579 4.902 4.320 0.007 0.000 0.310 46 A C -0.772 176.847 177.584 0.057 0.000 1.169 46 A CA -0.558 51.532 52.037 0.089 0.000 0.621 46 A CB -0.285 18.771 19.000 0.093 0.000 1.412 46 A HN 1.926 nan 8.150 nan 0.000 0.576 47 L N 1.107 122.335 121.223 0.009 0.000 2.667 47 L HA 0.385 4.729 4.340 0.007 0.000 0.278 47 L C 1.243 178.072 176.870 -0.069 0.000 1.217 47 L CA 2.725 57.523 54.840 -0.070 0.000 0.935 47 L CB -0.365 41.517 42.059 -0.296 0.000 1.193 47 L HN 2.111 nan 8.230 nan 0.000 0.493 48 G N 1.948 110.636 108.800 -0.187 0.000 2.352 48 G HA2 0.216 4.180 3.960 0.007 0.000 0.204 48 G HA3 0.216 4.180 3.960 0.007 0.000 0.204 48 G C 1.065 175.943 174.900 -0.037 0.000 1.004 48 G CA 0.131 45.097 45.100 -0.223 0.000 0.648 48 G HN 2.131 nan 8.290 nan 0.000 0.491 49 G N -1.620 107.191 108.800 0.018 0.000 2.549 49 G HA2 0.222 4.186 3.960 0.007 0.000 0.404 49 G HA3 0.222 4.186 3.960 0.007 0.000 0.404 49 G C 0.600 175.551 174.900 0.085 0.000 1.292 49 G CA 0.649 45.782 45.100 0.054 0.000 0.935 49 G HN 1.155 nan 8.290 nan 0.000 0.512 50 T N -0.474 114.136 114.554 0.094 0.000 2.857 50 T HA -0.088 4.266 4.350 0.007 0.000 0.266 50 T C 2.420 177.145 174.700 0.041 0.000 1.048 50 T CA 2.273 64.427 62.100 0.089 0.000 1.139 50 T CB -0.441 68.498 68.868 0.118 0.000 0.874 50 T HN 0.973 nan 8.240 nan 0.000 0.455 51 c N 1.074 119.707 118.600 0.054 0.000 2.442 51 c HA -0.038 4.536 4.570 0.007 0.000 0.279 51 c C 2.741 176.836 174.090 0.009 0.000 1.237 51 c CA 0.573 56.926 56.329 0.040 0.000 1.722 51 c CB -1.154 41.390 42.510 0.057 0.000 2.056 51 c HN 0.350 nan 8.230 nan 0.000 0.469 52 V N 2.095 122.032 119.914 0.039 0.000 2.358 52 V HA -0.161 3.963 4.120 0.007 0.000 0.246 52 V C 2.337 178.424 176.094 -0.012 0.000 1.047 52 V CA 2.380 64.701 62.300 0.035 0.000 1.035 52 V CB -0.702 31.205 31.823 0.140 0.000 0.658 52 V HN 0.586 nan 8.190 nan 0.000 0.452 53 N N 0.473 119.184 118.700 0.019 0.000 2.197 53 N HA -0.028 4.716 4.740 0.007 0.000 0.184 53 N C 0.911 176.351 175.510 -0.117 0.000 1.030 53 N CA 1.822 54.888 53.050 0.027 0.000 0.851 53 N CB 0.264 38.846 38.487 0.160 0.000 1.003 53 N HN 0.521 nan 8.380 nan 0.000 0.430 54 V N -2.397 117.393 119.914 -0.207 0.000 2.575 54 V HA 0.786 4.910 4.120 0.007 0.000 0.281 54 V C 0.230 176.017 176.094 -0.512 0.000 1.087 54 V CA -0.495 61.428 62.300 -0.627 0.000 1.193 54 V CB 0.612 32.253 31.823 -0.303 0.000 1.426 54 V HN 0.225 nan 8.190 nan 0.000 0.623 55 G N -0.079 108.523 108.800 -0.329 0.000 3.111 55 G HA2 0.244 4.208 3.960 0.007 0.000 0.158 55 G HA3 0.244 4.208 3.960 0.007 0.000 0.158 55 G C 0.820 175.751 174.900 0.052 0.000 1.161 55 G CA 0.536 45.616 45.100 -0.034 0.000 1.025 55 G HN 0.421 nan 8.290 nan 0.000 0.619 56 c N 0.200 118.840 118.600 0.068 0.000 2.397 56 c HA -0.012 4.562 4.570 0.007 0.000 0.282 56 c C 2.682 176.739 174.090 -0.054 0.000 1.252 56 c CA 0.866 57.211 56.329 0.025 0.000 1.811 56 c CB -1.542 40.981 42.510 0.021 0.000 2.027 56 c HN 0.254 nan 8.230 nan 0.000 0.503 57 V N 2.337 122.222 119.914 -0.049 0.000 2.283 57 V HA -0.052 4.072 4.120 0.007 0.000 0.239 57 V C 0.374 176.427 176.094 -0.069 0.000 1.035 57 V CA 2.152 64.405 62.300 -0.078 0.000 1.018 57 V CB -1.615 30.164 31.823 -0.074 0.000 0.658 57 V HN 0.270 nan 8.190 nan 0.000 0.459 58 P HA -0.229 nan 4.420 nan 0.000 0.216 58 P C 1.547 178.926 177.300 0.131 0.000 1.150 58 P CA 1.532 64.673 63.100 0.069 0.000 0.837 58 P CB -0.119 31.667 31.700 0.142 0.000 0.786 59 K N 1.172 121.690 120.400 0.197 0.000 2.097 59 K HA -0.177 4.147 4.320 0.007 0.000 0.206 59 K C 2.077 178.574 176.600 -0.171 0.000 1.049 59 K CA 1.708 57.987 56.287 -0.013 0.000 0.933 59 K CB -0.432 32.121 32.500 0.089 0.000 0.717 59 K HN -0.077 nan 8.250 nan 0.000 0.442 60 K N 0.932 121.214 120.400 -0.195 0.000 2.062 60 K HA 0.044 4.368 4.320 0.007 0.000 0.205 60 K C 2.305 178.786 176.600 -0.198 0.000 1.051 60 K CA 0.955 57.059 56.287 -0.304 0.000 0.941 60 K CB -0.255 32.010 32.500 -0.392 0.000 0.719 60 K HN 0.147 nan 8.250 nan 0.000 0.440 61 L N -0.007 121.128 121.223 -0.147 0.000 2.046 61 L HA -0.181 4.163 4.340 0.007 0.000 0.208 61 L C 2.497 179.300 176.870 -0.112 0.000 1.077 61 L CA 1.550 56.323 54.840 -0.111 0.000 0.747 61 L CB -0.360 41.637 42.059 -0.103 0.000 0.896 61 L HN 0.279 nan 8.230 nan 0.000 0.432 62 M N -1.295 118.209 119.600 -0.161 0.000 2.229 62 M HA -0.153 4.331 4.480 0.007 0.000 0.264 62 M C 2.165 178.387 176.300 -0.130 0.000 1.063 62 M CA 1.075 56.254 55.300 -0.202 0.000 1.114 62 M CB -0.153 32.242 32.600 -0.341 0.000 1.387 62 M HN 0.053 nan 8.290 nan 0.000 0.420 63 V N -0.304 119.520 119.914 -0.149 0.000 2.548 63 V HA -0.183 3.941 4.120 0.007 0.000 0.249 63 V C 2.201 178.256 176.094 -0.065 0.000 1.055 63 V CA 1.864 64.105 62.300 -0.099 0.000 1.065 63 V CB -0.659 31.114 31.823 -0.083 0.000 0.681 63 V HN 0.477 nan 8.190 nan 0.000 0.462 64 T N 0.174 114.680 114.554 -0.079 0.000 2.777 64 T HA -0.076 4.278 4.350 0.007 0.000 0.266 64 T C 1.932 176.588 174.700 -0.072 0.000 1.040 64 T CA 1.460 63.495 62.100 -0.107 0.000 1.141 64 T CB -0.539 68.290 68.868 -0.064 0.000 0.868 64 T HN 0.594 nan 8.240 nan 0.000 0.444 65 G N 1.335 110.207 108.800 0.120 0.000 2.459 65 G HA2 -0.108 3.856 3.960 0.007 0.000 0.217 65 G HA3 -0.108 3.856 3.960 0.007 0.000 0.217 65 G C 1.862 176.959 174.900 0.328 0.000 1.183 65 G CA 0.958 46.277 45.100 0.366 0.000 0.776 65 G HN 0.568 nan 8.290 nan 0.000 0.552 66 A N 1.020 124.005 122.820 0.275 0.000 1.940 66 A HA -0.142 4.182 4.320 0.007 0.000 0.219 66 A C 2.237 179.828 177.584 0.011 0.000 1.176 66 A CA 1.816 53.957 52.037 0.174 0.000 0.631 66 A CB -0.560 18.538 19.000 0.163 0.000 0.814 66 A HN 0.418 nan 8.150 nan 0.000 0.446 67 N N -1.177 117.473 118.700 -0.084 0.000 2.149 67 N HA -0.206 4.538 4.740 0.007 0.000 0.188 67 N C 1.454 176.840 175.510 -0.206 0.000 1.019 67 N CA 1.730 54.673 53.050 -0.179 0.000 0.857 67 N CB -0.390 37.932 38.487 -0.275 0.000 0.997 67 N HN 0.633 nan 8.380 nan 0.000 0.426 68 Y N 1.276 121.568 120.300 -0.014 0.000 2.298 68 Y HA -0.172 4.382 4.550 0.007 0.000 0.287 68 Y C 2.529 178.402 175.900 -0.044 0.000 1.164 68 Y CA 0.903 58.982 58.100 -0.034 0.000 1.229 68 Y CB -0.511 37.929 38.460 -0.035 0.000 0.977 68 Y HN 0.142 nan 8.280 nan 0.000 0.538 69 M N 0.039 119.668 119.600 0.050 0.000 2.086 69 M HA -0.239 4.245 4.480 0.007 0.000 0.261 69 M C 1.286 177.604 176.300 0.030 0.000 1.067 69 M CA 2.307 57.615 55.300 0.012 0.000 1.116 69 M CB -0.145 32.434 32.600 -0.035 0.000 1.348 69 M HN 0.089 nan 8.290 nan 0.000 0.407 70 D N 0.107 120.519 120.400 0.020 0.000 2.117 70 D HA -0.159 4.485 4.640 0.007 0.000 0.198 70 D C 2.076 178.402 176.300 0.043 0.000 0.982 70 D CA 2.224 56.245 54.000 0.035 0.000 0.828 70 D CB -0.258 40.554 40.800 0.020 0.000 0.967 70 D HN 0.593 nan 8.370 nan 0.000 0.464 71 T N -1.345 113.223 114.554 0.023 0.000 2.915 71 T HA -0.063 4.291 4.350 0.007 0.000 0.269 71 T C 1.983 176.713 174.700 0.050 0.000 1.071 71 T CA 0.622 62.740 62.100 0.029 0.000 1.132 71 T CB -0.361 68.498 68.868 -0.014 0.000 0.878 71 T HN 0.125 nan 8.240 nan 0.000 0.479 72 I N 0.205 120.816 120.570 0.067 0.000 2.617 72 I HA 0.113 4.287 4.170 0.007 0.000 0.256 72 I C 2.989 179.152 176.117 0.076 0.000 1.167 72 I CA 0.548 61.881 61.300 0.056 0.000 1.469 72 I CB -0.219 37.813 38.000 0.054 0.000 1.098 72 I HN 0.201 nan 8.210 nan 0.000 0.436 73 R N 1.111 121.659 120.500 0.080 0.000 2.062 73 R HA -0.161 4.183 4.340 0.007 0.000 0.229 73 R C 1.974 178.351 176.300 0.128 0.000 1.128 73 R CA 1.516 57.672 56.100 0.093 0.000 0.960 73 R CB -0.022 30.327 30.300 0.082 0.000 0.855 73 R HN 0.270 nan 8.270 nan 0.000 0.432 74 E N 0.072 120.360 120.200 0.145 0.000 2.268 74 E HA -0.128 4.226 4.350 0.007 0.000 0.195 74 E C 1.801 178.600 176.600 0.331 0.000 0.995 74 E CA 1.353 57.888 56.400 0.225 0.000 0.836 74 E CB 0.144 29.988 29.700 0.240 0.000 0.763 74 E HN 0.448 nan 8.360 nan 0.000 0.491 75 S N 0.401 116.253 115.700 0.255 0.000 2.442 75 S HA -0.102 4.372 4.470 0.007 0.000 0.236 75 S C 2.170 177.039 174.600 0.447 0.000 1.007 75 S CA 0.679 59.087 58.200 0.346 0.000 0.965 75 S CB -0.117 63.145 63.200 0.105 0.000 0.773 75 S HN 0.289 nan 8.310 nan 0.000 0.504 76 A N 2.120 125.111 122.820 0.285 0.000 1.917 76 A HA 0.094 4.418 4.320 0.007 0.000 0.219 76 A C 2.395 180.068 177.584 0.148 0.000 1.182 76 A CA 1.685 53.845 52.037 0.205 0.000 0.633 76 A CB -1.778 17.300 19.000 0.131 0.000 0.819 76 A HN 0.675 nan 8.150 nan 0.000 0.448 77 G N -1.915 106.947 108.800 0.103 0.000 2.443 77 G HA2 -0.048 3.916 3.960 0.007 0.000 0.219 77 G HA3 -0.048 3.916 3.960 0.007 0.000 0.219 77 G C 0.830 175.540 174.900 -0.317 0.000 1.131 77 G CA 0.717 45.733 45.100 -0.141 0.000 0.775 77 G HN 0.466 nan 8.290 nan 0.000 0.547 78 F N 0.751 120.794 119.950 0.154 0.000 2.730 78 F HA 0.400 4.931 4.527 0.006 0.000 0.295 78 F C 1.670 177.506 175.800 0.061 0.000 1.143 78 F CA -0.080 58.015 58.000 0.158 0.000 1.367 78 F CB 0.395 39.562 39.000 0.279 0.000 0.970 78 F HN 0.162 nan 8.300 nan 0.000 0.514 79 G N -0.506 108.344 108.800 0.084 0.000 2.176 79 G HA2 -0.320 3.644 3.960 0.007 0.000 0.252 79 G HA3 -0.320 3.644 3.960 0.007 0.000 0.252 79 G C -0.404 174.364 174.900 -0.220 0.000 1.024 79 G CA -0.510 44.538 45.100 -0.086 0.000 0.755 79 G HN 0.391 nan 8.290 nan 0.000 0.507 80 W N 0.540 121.895 121.300 0.092 0.000 2.349 80 W HA 0.638 5.302 4.660 0.006 0.000 0.309 80 W C 0.469 177.021 176.519 0.056 0.000 1.083 80 W CA -0.737 56.653 57.345 0.074 0.000 1.224 80 W CB 1.011 30.524 29.460 0.088 0.000 1.256 80 W HN 0.164 nan 8.180 nan 0.000 0.461 81 E N 3.967 124.292 120.200 0.208 0.000 2.166 81 E HA 0.652 5.006 4.350 0.007 0.000 0.275 81 E C -0.788 175.905 176.600 0.154 0.000 0.941 81 E CA -0.843 55.640 56.400 0.138 0.000 0.784 81 E CB 1.291 31.026 29.700 0.058 0.000 1.115 81 E HN 0.410 nan 8.360 nan 0.000 0.399 82 L N -0.618 120.677 121.223 0.120 0.000 2.671 82 L HA 0.513 4.857 4.340 0.007 0.000 0.259 82 L C -0.700 176.211 176.870 0.068 0.000 1.021 82 L CA -1.266 53.632 54.840 0.098 0.000 0.871 82 L CB 1.194 43.316 42.059 0.105 0.000 1.472 82 L HN 0.158 nan 8.230 nan 0.000 0.410 83 D N 0.499 120.931 120.400 0.053 0.000 2.489 83 D HA 0.130 4.774 4.640 0.007 0.000 0.237 83 D C 1.083 177.407 176.300 0.041 0.000 1.212 83 D CA 0.322 54.347 54.000 0.041 0.000 1.058 83 D CB 0.573 41.393 40.800 0.033 0.000 1.098 83 D HN 0.611 nan 8.370 nan 0.000 0.509 84 R N 1.532 122.059 120.500 0.045 0.000 2.200 84 R HA -0.139 4.205 4.340 0.007 0.000 0.234 84 R C 1.223 177.543 176.300 0.034 0.000 1.127 84 R CA 1.062 57.189 56.100 0.044 0.000 0.989 84 R CB 0.278 30.608 30.300 0.050 0.000 0.869 84 R HN 0.281 nan 8.270 nan 0.000 0.459 85 E N -0.874 119.344 120.200 0.030 0.000 2.285 85 E HA -0.065 4.289 4.350 0.007 0.000 0.194 85 E C 1.611 178.225 176.600 0.023 0.000 0.997 85 E CA 1.099 57.514 56.400 0.024 0.000 0.845 85 E CB 0.271 29.984 29.700 0.022 0.000 0.782 85 E HN 0.321 nan 8.360 nan 0.000 0.491 86 S N -0.737 114.978 115.700 0.025 0.000 2.522 86 S HA -0.006 4.468 4.470 0.007 0.000 0.227 86 S C 0.883 175.495 174.600 0.021 0.000 0.986 86 S CA -0.131 58.083 58.200 0.023 0.000 0.929 86 S CB -0.224 62.990 63.200 0.023 0.000 0.769 86 S HN -0.052 nan 8.310 nan 0.000 0.529 87 V N 3.646 123.572 119.914 0.020 0.000 2.434 87 V HA 0.252 4.376 4.120 0.007 0.000 0.281 87 V C 0.236 176.337 176.094 0.012 0.000 1.005 87 V CA 0.211 62.520 62.300 0.014 0.000 1.089 87 V CB -0.676 31.156 31.823 0.015 0.000 0.978 87 V HN 0.331 nan 8.190 nan 0.000 0.474 88 R N 5.543 126.051 120.500 0.014 0.000 2.476 88 R HA 0.514 4.858 4.340 0.007 0.000 0.305 88 R C -2.420 173.898 176.300 0.030 0.000 0.965 88 R CA -2.129 53.985 56.100 0.024 0.000 0.867 88 R CB 1.755 32.077 30.300 0.038 0.000 1.176 88 R HN 0.536 nan 8.270 nan 0.000 0.447 89 P HA 0.216 nan 4.420 nan 0.000 0.275 89 P C -0.624 176.810 177.300 0.224 0.000 1.227 89 P CA -0.352 62.786 63.100 0.063 0.000 0.781 89 P CB 0.872 32.531 31.700 -0.068 0.000 0.906 90 N N 2.442 121.337 118.700 0.326 0.000 2.804 90 N HA 0.030 4.774 4.740 0.007 0.000 0.251 90 N C 0.827 176.559 175.510 0.370 0.000 1.250 90 N CA -0.647 52.582 53.050 0.299 0.000 0.820 90 N CB -0.066 38.524 38.487 0.172 0.000 1.156 90 N HN 0.566 nan 8.380 nan 0.000 0.512 91 W N 3.699 125.121 121.300 0.203 0.000 2.305 91 W HA -0.222 4.442 4.660 0.006 0.000 0.308 91 W C 0.834 177.342 176.519 -0.019 0.000 1.226 91 W CA 1.152 58.504 57.345 0.011 0.000 1.253 91 W CB 0.324 29.808 29.460 0.041 0.000 1.146 91 W HN 0.418 nan 8.180 nan 0.000 0.507 92 K N 0.051 120.559 120.400 0.180 0.000 2.097 92 K HA -0.134 4.190 4.320 0.007 0.000 0.205 92 K C 2.177 178.758 176.600 -0.032 0.000 1.050 92 K CA 1.369 57.691 56.287 0.058 0.000 0.938 92 K CB -0.705 31.868 32.500 0.121 0.000 0.718 92 K HN 0.171 nan 8.250 nan 0.000 0.442 93 A N 1.776 124.596 122.820 -0.000 0.000 1.930 93 A HA -0.121 4.203 4.320 0.007 0.000 0.217 93 A C 2.158 179.686 177.584 -0.092 0.000 1.175 93 A CA 0.918 52.942 52.037 -0.021 0.000 0.627 93 A CB -0.458 18.552 19.000 0.016 0.000 0.815 93 A HN 0.192 nan 8.150 nan 0.000 0.443 94 L N -0.137 120.984 121.223 -0.171 0.000 1.961 94 L HA -0.138 4.206 4.340 0.007 0.000 0.209 94 L C 2.346 178.995 176.870 -0.368 0.000 1.075 94 L CA 1.574 56.234 54.840 -0.300 0.000 0.749 94 L CB -0.387 41.333 42.059 -0.565 0.000 0.890 94 L HN 0.314 nan 8.230 nan 0.000 0.433 95 I N 0.347 120.586 120.570 -0.553 0.000 2.399 95 I HA -0.302 3.872 4.170 0.007 0.000 0.254 95 I C 2.671 178.671 176.117 -0.196 0.000 1.146 95 I CA 1.411 62.442 61.300 -0.448 0.000 1.412 95 I CB -1.211 36.465 38.000 -0.540 0.000 1.076 95 I HN 0.355 nan 8.210 nan 0.000 0.432 96 A N 0.686 123.427 122.820 -0.132 0.000 1.898 96 A HA 0.070 4.394 4.320 0.007 0.000 0.214 96 A C 2.585 180.138 177.584 -0.051 0.000 1.183 96 A CA 1.325 53.333 52.037 -0.049 0.000 0.622 96 A CB -0.545 18.439 19.000 -0.027 0.000 0.824 96 A HN 0.384 nan 8.150 nan 0.000 0.444 97 A N -0.089 122.684 122.820 -0.079 0.000 1.930 97 A HA -0.118 4.206 4.320 0.007 0.000 0.217 97 A C 2.150 179.683 177.584 -0.085 0.000 1.175 97 A CA 1.842 53.837 52.037 -0.070 0.000 0.627 97 A CB -0.379 18.578 19.000 -0.072 0.000 0.815 97 A HN 0.387 nan 8.150 nan 0.000 0.443 98 K N 0.284 120.610 120.400 -0.122 0.000 2.057 98 K HA -0.172 4.152 4.320 0.007 0.000 0.207 98 K C 1.314 177.837 176.600 -0.129 0.000 1.049 98 K CA 1.684 57.889 56.287 -0.136 0.000 0.931 98 K CB -0.405 31.988 32.500 -0.178 0.000 0.714 98 K HN 0.418 nan 8.250 nan 0.000 0.440 99 N N 1.213 119.870 118.700 -0.073 0.000 2.244 99 N HA -0.095 4.649 4.740 0.007 0.000 0.183 99 N C 1.591 177.119 175.510 0.031 0.000 1.016 99 N CA 0.860 53.921 53.050 0.018 0.000 0.866 99 N CB -0.001 38.605 38.487 0.198 0.000 0.980 99 N HN 0.252 nan 8.380 nan 0.000 0.430 100 K N 0.817 121.219 120.400 0.005 0.000 2.103 100 K HA 0.117 4.441 4.320 0.007 0.000 0.204 100 K C 1.936 178.521 176.600 -0.026 0.000 1.052 100 K CA 0.665 56.958 56.287 0.009 0.000 0.945 100 K CB -0.113 32.384 32.500 -0.005 0.000 0.722 100 K HN 0.098 nan 8.250 nan 0.000 0.443 101 A N 1.404 124.185 122.820 -0.066 0.000 1.873 101 A HA -0.107 4.217 4.320 0.007 0.000 0.215 101 A C 2.439 179.961 177.584 -0.104 0.000 1.186 101 A CA 1.422 53.409 52.037 -0.082 0.000 0.616 101 A CB -0.710 18.234 19.000 -0.094 0.000 0.823 101 A HN 0.048 nan 8.150 nan 0.000 0.442 102 V N 0.064 119.873 119.914 -0.175 0.000 2.490 102 V HA -0.198 3.926 4.120 0.007 0.000 0.250 102 V C 2.690 178.720 176.094 -0.107 0.000 1.061 102 V CA 2.208 64.357 62.300 -0.251 0.000 1.064 102 V CB -0.693 30.804 31.823 -0.543 0.000 0.670 102 V HN 0.542 nan 8.190 nan 0.000 0.461 103 S N 0.557 116.274 115.700 0.029 0.000 2.371 103 S HA -0.050 4.424 4.470 0.007 0.000 0.224 103 S C 2.147 176.821 174.600 0.125 0.000 1.029 103 S CA 1.137 59.481 58.200 0.240 0.000 0.978 103 S CB -0.536 62.798 63.200 0.224 0.000 0.833 103 S HN 0.668 nan 8.310 nan 0.000 0.466 104 G N 1.910 110.729 108.800 0.030 0.000 2.440 104 G HA2 -0.185 3.779 3.960 0.007 0.000 0.218 104 G HA3 -0.185 3.779 3.960 0.007 0.000 0.218 104 G C 1.308 176.169 174.900 -0.066 0.000 1.154 104 G CA 0.808 45.898 45.100 -0.016 0.000 0.767 104 G HN 0.496 nan 8.290 nan 0.000 0.552 105 I N 0.585 121.097 120.570 -0.096 0.000 2.252 105 I HA -0.145 4.029 4.170 0.007 0.000 0.245 105 I C 2.497 178.482 176.117 -0.221 0.000 1.102 105 I CA 1.011 62.182 61.300 -0.214 0.000 1.385 105 I CB -0.381 37.509 38.000 -0.183 0.000 1.064 105 I HN 0.194 nan 8.210 nan 0.000 0.414 106 N N 0.687 119.381 118.700 -0.010 0.000 2.205 106 N HA -0.199 4.545 4.740 0.007 0.000 0.186 106 N C 1.212 176.721 175.510 -0.001 0.000 1.015 106 N CA 1.160 54.244 53.050 0.057 0.000 0.862 106 N CB -0.006 38.553 38.487 0.120 0.000 0.986 106 N HN 0.324 nan 8.380 nan 0.000 0.429 107 D N -0.201 120.214 120.400 0.026 0.000 2.194 107 D HA -0.071 4.573 4.640 0.007 0.000 0.204 107 D C 2.150 178.432 176.300 -0.030 0.000 0.964 107 D CA 0.797 54.816 54.000 0.032 0.000 0.846 107 D CB -0.216 40.623 40.800 0.065 0.000 0.962 107 D HN 0.279 nan 8.370 nan 0.000 0.490 108 S N 0.015 115.637 115.700 -0.129 0.000 2.383 108 S HA -0.195 4.279 4.470 0.007 0.000 0.227 108 S C 2.057 176.581 174.600 -0.128 0.000 1.026 108 S CA 0.584 58.675 58.200 -0.181 0.000 0.981 108 S CB -0.751 62.260 63.200 -0.316 0.000 0.818 108 S HN 0.135 nan 8.310 nan 0.000 0.472 109 Y N 2.343 122.598 120.300 -0.076 0.000 2.165 109 Y HA 0.009 4.563 4.550 0.006 0.000 0.286 109 Y C 2.537 178.455 175.900 0.030 0.000 1.155 109 Y CA 0.774 58.834 58.100 -0.067 0.000 1.164 109 Y CB -0.838 37.589 38.460 -0.055 0.000 0.978 109 Y HN 0.421 nan 8.280 nan 0.000 0.513 110 E N -1.041 119.257 120.200 0.163 0.000 2.463 110 E HA -0.114 4.239 4.350 0.007 0.000 0.201 110 E C 1.992 178.683 176.600 0.152 0.000 1.045 110 E CA 0.689 57.162 56.400 0.123 0.000 0.872 110 E CB -0.244 29.460 29.700 0.007 0.000 0.797 110 E HN 0.538 nan 8.360 nan 0.000 0.538 111 G N 0.109 108.975 108.800 0.109 0.000 2.850 111 G HA2 -0.040 3.924 3.960 0.007 0.000 0.211 111 G HA3 -0.040 3.924 3.960 0.007 0.000 0.211 111 G C 1.313 176.257 174.900 0.073 0.000 1.124 111 G CA -0.306 44.843 45.100 0.081 0.000 0.769 111 G HN 0.073 nan 8.290 nan 0.000 0.535 112 M N -0.212 119.397 119.600 0.015 0.000 2.149 112 M HA 0.033 4.517 4.480 0.007 0.000 0.261 112 M C 1.993 178.272 176.300 -0.035 0.000 1.064 112 M CA 1.510 56.733 55.300 -0.128 0.000 1.102 112 M CB -0.151 32.245 32.600 -0.339 0.000 1.369 112 M HN 0.260 nan 8.290 nan 0.000 0.408 113 F N -0.254 119.767 119.950 0.118 0.000 2.128 113 F HA -0.055 4.476 4.527 0.007 0.000 0.295 113 F C 2.593 178.463 175.800 0.116 0.000 1.100 113 F CA 1.352 59.434 58.000 0.136 0.000 1.260 113 F CB -1.048 38.010 39.000 0.097 0.000 1.009 113 F HN 0.166 nan 8.300 nan 0.000 0.476 114 A N -0.328 122.648 122.820 0.260 0.000 1.933 114 A HA -0.224 4.100 4.320 0.007 0.000 0.218 114 A C 1.531 179.197 177.584 0.136 0.000 1.175 114 A CA 2.144 54.280 52.037 0.165 0.000 0.628 114 A CB -0.997 18.074 19.000 0.118 0.000 0.814 114 A HN 0.367 nan 8.150 nan 0.000 0.444 115 D N -0.937 119.547 120.400 0.139 0.000 2.349 115 D HA 0.079 4.723 4.640 0.007 0.000 0.224 115 D C -0.366 176.027 176.300 0.155 0.000 1.029 115 D CA 0.755 54.834 54.000 0.131 0.000 0.879 115 D CB 0.171 41.046 40.800 0.126 0.000 0.906 115 D HN 0.335 nan 8.370 nan 0.000 0.528 116 T N 0.238 114.890 114.554 0.163 0.000 2.890 116 T HA 0.260 4.614 4.350 0.007 0.000 0.295 116 T C -0.431 174.313 174.700 0.073 0.000 0.993 116 T CA -0.792 61.372 62.100 0.106 0.000 0.979 116 T CB 1.755 70.700 68.868 0.128 0.000 0.967 116 T HN -0.072 nan 8.240 nan 0.000 0.441 117 E N 1.357 121.571 120.200 0.023 0.000 2.366 117 E HA 0.406 4.760 4.350 0.007 0.000 0.266 117 E C 1.229 177.836 176.600 0.011 0.000 1.015 117 E CA 0.503 56.917 56.400 0.023 0.000 0.906 117 E CB 0.437 30.134 29.700 -0.005 0.000 0.979 117 E HN 1.008 nan 8.360 nan 0.000 0.443 118 G N 2.739 111.571 108.800 0.054 0.000 2.195 118 G HA2 -0.264 3.700 3.960 0.007 0.000 0.246 118 G HA3 -0.264 3.700 3.960 0.007 0.000 0.246 118 G C -0.234 174.747 174.900 0.136 0.000 0.984 118 G CA -0.157 44.981 45.100 0.065 0.000 0.633 118 G HN 0.400 nan 8.290 nan 0.000 0.525 119 L N 2.872 124.196 121.223 0.168 0.000 2.276 119 L HA 0.758 5.101 4.340 0.007 0.000 0.286 119 L C 0.441 177.581 176.870 0.450 0.000 1.024 119 L CA 0.132 55.139 54.840 0.277 0.000 0.826 119 L CB 1.351 43.525 42.059 0.191 0.000 1.211 119 L HN 0.480 nan 8.230 nan 0.000 0.422 120 T N 1.466 116.308 114.554 0.479 0.000 2.848 120 T HA 0.491 4.845 4.350 0.007 0.000 0.285 120 T C -0.558 174.294 174.700 0.253 0.000 0.995 120 T CA -0.539 61.772 62.100 0.352 0.000 0.970 120 T CB 1.042 70.103 68.868 0.321 0.000 0.976 120 T HN 0.273 nan 8.240 nan 0.000 0.441 121 F N 3.839 123.576 119.950 -0.356 0.000 2.411 121 F HA 0.447 4.978 4.527 0.006 0.000 0.350 121 F C -0.012 175.495 175.800 -0.488 0.000 1.114 121 F CA -0.779 56.865 58.000 -0.592 0.000 1.135 121 F CB 0.545 38.861 39.000 -1.141 0.000 1.120 121 F HN 0.661 nan 8.300 nan 0.000 0.495 122 H N 5.626 124.147 119.070 -0.915 0.000 2.658 122 H HA 0.188 4.748 4.556 0.006 0.000 0.337 122 H C -0.999 173.755 175.328 -0.957 0.000 1.009 122 H CA -0.763 54.885 56.048 -0.667 0.000 1.231 122 H CB 1.962 31.498 29.762 -0.377 0.000 1.508 122 H HN 0.585 nan 8.280 nan 0.000 0.517 123 Q N 2.340 121.772 119.800 -0.613 0.000 2.278 123 Q HA 0.515 4.859 4.340 0.007 0.000 0.257 123 Q C -0.308 175.570 176.000 -0.203 0.000 0.928 123 Q CA -0.511 55.035 55.803 -0.430 0.000 0.932 123 Q CB 1.226 29.869 28.738 -0.159 0.000 1.221 123 Q HN 1.021 nan 8.270 nan 0.000 0.434 124 G N 2.196 110.865 108.800 -0.218 0.000 2.362 124 G HA2 0.048 4.012 3.960 0.007 0.000 0.288 124 G HA3 0.048 4.012 3.960 0.007 0.000 0.288 124 G C -1.846 172.926 174.900 -0.213 0.000 1.305 124 G CA -1.026 44.017 45.100 -0.094 0.000 0.910 124 G HN 0.423 nan 8.290 nan 0.000 0.518 125 F N 1.704 121.574 119.950 -0.133 0.000 2.411 125 F HA 0.579 5.110 4.527 0.007 0.000 0.355 125 F C 1.211 176.940 175.800 -0.118 0.000 1.117 125 F CA 0.401 58.319 58.000 -0.137 0.000 1.139 125 F CB 1.732 40.660 39.000 -0.121 0.000 1.120 125 F HN 0.655 nan 8.300 nan 0.000 0.493 126 G N 1.672 110.465 108.800 -0.013 0.000 2.395 126 G HA2 0.646 4.610 3.960 0.007 0.000 0.283 126 G HA3 0.646 4.610 3.960 0.007 0.000 0.283 126 G C -1.295 173.605 174.900 -0.001 0.000 1.178 126 G CA -0.435 44.646 45.100 -0.032 0.000 0.837 126 G HN 0.911 nan 8.290 nan 0.000 0.518 127 A N 1.816 124.628 122.820 -0.013 0.000 2.547 127 A HA 0.629 4.952 4.320 0.007 0.000 0.297 127 A C -0.550 177.020 177.584 -0.023 0.000 1.056 127 A CA -0.654 51.376 52.037 -0.012 0.000 0.688 127 A CB 1.064 20.061 19.000 -0.004 0.000 1.282 127 A HN 0.697 nan 8.150 nan 0.000 0.400 128 L N 1.896 123.106 121.223 -0.023 0.000 2.380 128 L HA 0.251 4.594 4.340 0.007 0.000 0.273 128 L C 1.602 178.461 176.870 -0.018 0.000 1.138 128 L CA -0.034 54.791 54.840 -0.024 0.000 0.832 128 L CB 1.270 43.314 42.059 -0.026 0.000 1.124 128 L HN 1.083 nan 8.230 nan 0.000 0.454 129 Q N 1.240 121.032 119.800 -0.014 0.000 2.324 129 Q HA 0.009 4.353 4.340 0.007 0.000 0.207 129 Q C -0.629 175.368 176.000 -0.004 0.000 0.928 129 Q CA 0.741 56.541 55.803 -0.007 0.000 0.890 129 Q CB 0.680 29.418 28.738 -0.000 0.000 1.001 129 Q HN 0.887 nan 8.270 nan 0.000 0.517 130 D N -1.710 118.687 120.400 -0.005 0.000 2.769 130 D HA -0.091 4.553 4.640 0.007 0.000 0.309 130 D C -0.412 175.868 176.300 -0.032 0.000 1.315 130 D CA -0.405 53.590 54.000 -0.007 0.000 0.780 130 D CB -0.692 40.118 40.800 0.016 0.000 1.312 130 D HN 0.069 nan 8.370 nan 0.000 0.437 131 N N -0.363 118.294 118.700 -0.072 0.000 2.666 131 N HA -0.164 4.580 4.740 0.007 0.000 0.194 131 N C -0.156 175.106 175.510 -0.413 0.000 1.220 131 N CA 0.973 53.898 53.050 -0.208 0.000 0.928 131 N CB -0.478 37.859 38.487 -0.251 0.000 0.997 131 N HN 0.493 nan 8.380 nan 0.000 0.447 132 H N -1.558 117.510 119.070 -0.003 0.000 3.650 132 H HA 0.209 4.769 4.556 0.007 0.000 0.260 132 H C -0.448 174.886 175.328 0.009 0.000 1.194 132 H CA -0.087 55.961 56.048 0.001 0.000 1.135 132 H CB 0.995 30.752 29.762 -0.008 0.000 1.612 132 H HN 0.152 nan 8.280 nan 0.000 0.703 133 T N 1.351 115.952 114.554 0.079 0.000 2.879 133 T HA 0.488 4.842 4.350 0.007 0.000 0.290 133 T C -0.133 174.569 174.700 0.003 0.000 0.993 133 T CA -0.527 61.601 62.100 0.046 0.000 0.975 133 T CB 2.731 71.624 68.868 0.042 0.000 0.981 133 T HN -0.175 nan 8.240 nan 0.000 0.439 134 V N 4.156 124.057 119.914 -0.023 0.000 2.604 134 V HA 0.527 4.651 4.120 0.007 0.000 0.305 134 V C -0.360 175.699 176.094 -0.058 0.000 1.043 134 V CA -0.933 61.336 62.300 -0.052 0.000 0.888 134 V CB 1.758 33.527 31.823 -0.090 0.000 0.995 134 V HN 0.758 nan 8.190 nan 0.000 0.429 135 L N 4.272 125.469 121.223 -0.045 0.000 2.322 135 L HA 0.632 4.976 4.340 0.007 0.000 0.279 135 L C -0.565 176.279 176.870 -0.043 0.000 1.036 135 L CA -0.803 54.015 54.840 -0.036 0.000 0.807 135 L CB 1.944 43.992 42.059 -0.020 0.000 1.226 135 L HN 0.343 nan 8.230 nan 0.000 0.433 136 V N 3.688 123.578 119.914 -0.040 0.000 2.284 136 V HA 0.395 4.519 4.120 0.007 0.000 0.274 136 V C 0.186 176.284 176.094 0.006 0.000 1.023 136 V CA -0.505 61.775 62.300 -0.033 0.000 0.808 136 V CB 1.039 32.825 31.823 -0.063 0.000 1.035 136 V HN 0.703 nan 8.190 nan 0.000 0.445 137 R N 2.057 122.581 120.500 0.041 0.000 2.607 137 R HA 0.373 4.717 4.340 0.007 0.000 0.261 137 R C 1.258 177.611 176.300 0.088 0.000 1.051 137 R CA -0.561 55.561 56.100 0.036 0.000 1.110 137 R CB 1.294 31.595 30.300 0.001 0.000 1.158 137 R HN 0.819 nan 8.270 nan 0.000 0.543 138 E N -0.382 119.843 120.200 0.042 0.000 2.285 138 E HA -0.016 4.338 4.350 0.007 0.000 0.194 138 E C 0.008 176.634 176.600 0.044 0.000 0.997 138 E CA 0.329 56.776 56.400 0.078 0.000 0.845 138 E CB 0.293 30.012 29.700 0.031 0.000 0.782 138 E HN 0.441 nan 8.360 nan 0.000 0.491 139 S N -1.060 114.504 115.700 -0.227 0.000 2.705 139 S HA 0.665 5.139 4.470 0.007 0.000 0.280 139 S C 0.743 174.677 174.600 -1.110 0.000 1.174 139 S CA -0.501 57.198 58.200 -0.835 0.000 0.823 139 S CB 1.294 64.228 63.200 -0.443 0.000 1.162 139 S HN 0.057 nan 8.310 nan 0.000 0.487 140 A N 0.366 122.359 122.820 -1.377 0.000 1.969 140 A HA 0.077 4.400 4.320 0.007 0.000 0.218 140 A C 0.982 178.368 177.584 -0.329 0.000 1.169 140 A CA 1.238 52.857 52.037 -0.698 0.000 0.635 140 A CB -0.967 17.767 19.000 -0.442 0.000 0.810 140 A HN 0.855 nan 8.150 nan 0.000 0.445 141 D N 0.273 120.493 120.400 -0.300 0.000 2.479 141 D HA 0.044 4.688 4.640 0.007 0.000 0.257 141 D C -1.684 174.537 176.300 -0.132 0.000 1.230 141 D CA -1.132 52.765 54.000 -0.173 0.000 0.912 141 D CB 0.806 41.516 40.800 -0.150 0.000 1.130 141 D HN 0.085 nan 8.370 nan 0.000 0.515 142 P HA -0.093 nan 4.420 nan 0.000 0.223 142 P C 0.134 177.400 177.300 -0.056 0.000 1.144 142 P CA 0.914 63.974 63.100 -0.067 0.000 0.783 142 P CB 0.076 31.746 31.700 -0.050 0.000 0.771 143 N N -1.925 116.740 118.700 -0.058 0.000 2.553 143 N HA 0.109 4.853 4.740 0.007 0.000 0.298 143 N C -0.406 175.075 175.510 -0.049 0.000 1.596 143 N CA -0.197 52.826 53.050 -0.045 0.000 0.910 143 N CB 0.471 38.938 38.487 -0.034 0.000 1.336 143 N HN 0.003 nan 8.380 nan 0.000 0.497 144 S N 0.026 115.688 115.700 -0.063 0.000 2.681 144 S HA 0.609 5.083 4.470 0.007 0.000 0.270 144 S C 0.619 175.195 174.600 -0.040 0.000 1.209 144 S CA -0.837 57.325 58.200 -0.063 0.000 0.988 144 S CB 1.164 64.305 63.200 -0.099 0.000 1.006 144 S HN 0.382 nan 8.310 nan 0.000 0.558 145 A N 1.075 123.878 122.820 -0.029 0.000 2.515 145 A HA 0.419 4.743 4.320 0.007 0.000 0.263 145 A C 0.195 177.773 177.584 -0.010 0.000 1.096 145 A CA -0.497 51.532 52.037 -0.015 0.000 0.769 145 A CB -0.713 18.282 19.000 -0.007 0.000 1.040 145 A HN 0.722 nan 8.150 nan 0.000 0.505 146 V N 4.018 123.927 119.914 -0.008 0.000 2.655 146 V HA -0.021 4.103 4.120 0.007 0.000 0.300 146 V C 1.127 177.223 176.094 0.003 0.000 1.044 146 V CA 0.314 62.611 62.300 -0.004 0.000 1.095 146 V CB 1.010 32.830 31.823 -0.004 0.000 0.952 146 V HN 0.883 nan 8.190 nan 0.000 0.485 147 L N 3.841 125.068 121.223 0.006 0.000 2.388 147 L HA 0.364 4.708 4.340 0.007 0.000 0.209 147 L C 0.902 177.781 176.870 0.015 0.000 1.061 147 L CA 1.148 55.995 54.840 0.012 0.000 0.834 147 L CB -0.104 41.963 42.059 0.014 0.000 1.029 147 L HN 0.730 nan 8.230 nan 0.000 0.473 148 E N -1.860 118.344 120.200 0.007 0.000 2.446 148 E HA 0.565 4.919 4.350 0.007 0.000 0.276 148 E C -1.051 175.544 176.600 -0.008 0.000 0.969 148 E CA -0.561 55.844 56.400 0.009 0.000 0.800 148 E CB 2.005 31.712 29.700 0.011 0.000 1.341 148 E HN -0.274 nan 8.360 nan 0.000 0.460 149 T N 1.463 116.016 114.554 -0.001 0.000 3.050 149 T HA 0.363 4.717 4.350 0.007 0.000 0.310 149 T C -0.788 173.917 174.700 0.008 0.000 0.978 149 T CA -0.567 61.532 62.100 -0.002 0.000 1.013 149 T CB 0.316 69.193 68.868 0.016 0.000 1.000 149 T HN 0.207 nan 8.240 nan 0.000 0.447 150 L N 2.966 124.168 121.223 -0.035 0.000 2.280 150 L HA 0.520 4.864 4.340 0.007 0.000 0.287 150 L C -0.082 176.830 176.870 0.070 0.000 1.023 150 L CA -0.900 53.923 54.840 -0.028 0.000 0.819 150 L CB 1.103 42.975 42.059 -0.312 0.000 1.212 150 L HN 0.497 nan 8.230 nan 0.000 0.420 151 D N 1.924 122.437 120.400 0.187 0.000 2.295 151 D HA 0.343 4.987 4.640 0.007 0.000 0.248 151 D C -0.456 175.992 176.300 0.246 0.000 1.154 151 D CA 0.278 54.379 54.000 0.167 0.000 0.857 151 D CB 1.230 42.099 40.800 0.116 0.000 1.117 151 D HN 0.439 nan 8.370 nan 0.000 0.468 152 T N 2.545 117.231 114.554 0.219 0.000 2.916 152 T HA 0.204 4.558 4.350 0.007 0.000 0.305 152 T C 0.611 175.494 174.700 0.306 0.000 1.119 152 T CA -0.605 61.650 62.100 0.259 0.000 1.008 152 T CB 1.560 70.546 68.868 0.197 0.000 1.129 152 T HN 0.223 nan 8.240 nan 0.000 0.480 153 E N 2.124 122.482 120.200 0.263 0.000 2.016 153 E HA 0.075 4.429 4.350 0.007 0.000 0.190 153 E C -0.389 176.213 176.600 0.005 0.000 0.985 153 E CA 1.325 57.826 56.400 0.168 0.000 0.802 153 E CB 0.039 29.810 29.700 0.118 0.000 0.762 153 E HN 0.666 nan 8.360 nan 0.000 0.448 154 Y N -0.644 119.818 120.300 0.270 0.000 2.420 154 Y HA 0.455 5.009 4.550 0.007 0.000 0.334 154 Y C 0.117 176.139 175.900 0.205 0.000 1.094 154 Y CA -0.557 57.690 58.100 0.244 0.000 1.126 154 Y CB 1.430 40.085 38.460 0.324 0.000 1.217 154 Y HN -0.146 nan 8.280 nan 0.000 0.462 155 I N 4.110 124.877 120.570 0.327 0.000 2.447 155 I HA 0.263 4.437 4.170 0.007 0.000 0.287 155 I C -1.453 174.765 176.117 0.168 0.000 1.023 155 I CA -0.802 60.608 61.300 0.183 0.000 1.083 155 I CB 1.780 39.817 38.000 0.062 0.000 1.245 155 I HN 0.313 nan 8.210 nan 0.000 0.434 156 L N 8.259 129.526 121.223 0.074 0.000 2.298 156 L HA 0.556 4.900 4.340 0.007 0.000 0.284 156 L C -1.083 175.746 176.870 -0.069 0.000 1.013 156 L CA -0.147 54.635 54.840 -0.097 0.000 0.824 156 L CB 1.030 42.883 42.059 -0.343 0.000 1.221 156 L HN 0.427 nan 8.230 nan 0.000 0.418 157 L N 6.075 127.264 121.223 -0.057 0.000 2.257 157 L HA 0.769 5.113 4.340 0.007 0.000 0.290 157 L C 0.262 177.106 176.870 -0.043 0.000 1.044 157 L CA -0.379 54.438 54.840 -0.039 0.000 0.810 157 L CB 1.242 43.287 42.059 -0.023 0.000 1.193 157 L HN 0.814 nan 8.230 nan 0.000 0.425 158 A N 1.261 124.061 122.820 -0.033 0.000 3.300 158 A HA 0.386 4.710 4.320 0.007 0.000 0.300 158 A C 0.578 178.160 177.584 -0.002 0.000 1.099 158 A CA -0.323 51.705 52.037 -0.015 0.000 0.846 158 A CB 0.148 19.135 19.000 -0.021 0.000 1.255 158 A HN 0.743 nan 8.150 nan 0.000 0.519 159 T N -2.254 112.300 114.554 0.000 0.000 3.086 159 T HA 0.470 4.824 4.350 0.007 0.000 0.250 159 T C 1.323 176.046 174.700 0.038 0.000 1.074 159 T CA 0.964 63.063 62.100 -0.002 0.000 0.988 159 T CB -0.084 68.769 68.868 -0.025 0.000 0.988 159 T HN 2.171 nan 8.240 nan 0.000 0.530 160 G N 1.988 110.822 108.800 0.057 0.000 2.569 160 G HA2 -0.147 3.817 3.960 0.007 0.000 0.259 160 G HA3 -0.147 3.817 3.960 0.007 0.000 0.259 160 G C 0.062 175.040 174.900 0.130 0.000 1.263 160 G CA 0.085 45.243 45.100 0.097 0.000 0.928 160 G HN 1.399 nan 8.290 nan 0.000 0.572 161 S N -1.603 114.207 115.700 0.183 0.000 2.837 161 S HA 0.845 5.319 4.470 0.007 0.000 0.314 161 S C -0.594 174.248 174.600 0.403 0.000 1.098 161 S CA 0.143 58.480 58.200 0.227 0.000 0.903 161 S CB 2.511 65.815 63.200 0.175 0.000 1.310 161 S HN 1.671 nan 8.310 nan 0.000 0.581 162 W N 0.435 121.780 121.300 0.074 0.000 3.213 162 W HA 0.392 5.056 4.660 0.006 0.000 0.318 162 W C -3.420 173.147 176.519 0.080 0.000 1.248 162 W CA -2.182 55.215 57.345 0.087 0.000 1.187 162 W CB 1.653 31.174 29.460 0.102 0.000 1.403 162 W HN 0.457 nan 8.180 nan 0.000 0.556 163 P HA -0.031 nan 4.420 nan 0.000 0.267 163 P C -0.764 176.492 177.300 -0.073 0.000 1.205 163 P CA 0.634 63.546 63.100 -0.314 0.000 0.765 163 P CB 0.636 32.023 31.700 -0.523 0.000 0.828 164 Q N 2.828 122.615 119.800 -0.022 0.000 2.259 164 Q HA 0.189 4.533 4.340 0.007 0.000 0.249 164 Q C -0.640 175.359 176.000 -0.002 0.000 0.914 164 Q CA -0.364 55.492 55.803 0.089 0.000 0.904 164 Q CB 0.468 29.247 28.738 0.068 0.000 1.213 164 Q HN 0.514 nan 8.270 nan 0.000 0.428 165 H N 1.778 120.866 119.070 0.031 0.000 2.630 165 H HA 0.232 4.792 4.556 0.007 0.000 0.343 165 H C 0.452 175.795 175.328 0.025 0.000 1.232 165 H CA -0.511 55.550 56.048 0.020 0.000 1.294 165 H CB 1.105 30.888 29.762 0.035 0.000 1.746 165 H HN 0.642 nan 8.280 nan 0.000 0.593 166 L N -2.479 118.826 121.223 0.137 0.000 2.609 166 L HA 0.476 4.820 4.340 0.007 0.000 0.230 166 L C 0.643 177.560 176.870 0.078 0.000 1.087 166 L CA 0.383 55.274 54.840 0.085 0.000 0.874 166 L CB 0.110 42.200 42.059 0.051 0.000 1.114 166 L HN 0.801 nan 8.230 nan 0.000 0.488 167 G N 2.938 111.794 108.800 0.092 0.000 2.353 167 G HA2 -0.241 3.723 3.960 0.007 0.000 0.294 167 G HA3 -0.241 3.723 3.960 0.007 0.000 0.294 167 G C -0.173 174.753 174.900 0.043 0.000 1.077 167 G CA 0.615 45.752 45.100 0.062 0.000 1.098 167 G HN 0.718 nan 8.290 nan 0.000 0.511 168 I N -3.505 117.088 120.570 0.040 0.000 2.846 168 I HA 0.739 4.913 4.170 0.007 0.000 0.307 168 I C 0.368 176.499 176.117 0.022 0.000 1.053 168 I CA -1.547 59.768 61.300 0.025 0.000 1.050 168 I CB 1.780 39.790 38.000 0.017 0.000 1.239 168 I HN 0.105 nan 8.210 nan 0.000 0.439 169 E N 2.019 122.228 120.200 0.015 0.000 2.442 169 E HA 0.181 4.535 4.350 0.007 0.000 0.262 169 E C 1.015 177.622 176.600 0.013 0.000 1.004 169 E CA 1.561 57.969 56.400 0.014 0.000 0.928 169 E CB 0.544 30.251 29.700 0.010 0.000 0.937 169 E HN 1.052 nan 8.360 nan 0.000 0.446 170 G N 4.239 113.049 108.800 0.016 0.000 2.175 170 G HA2 -0.308 3.656 3.960 0.007 0.000 0.244 170 G HA3 -0.308 3.656 3.960 0.007 0.000 0.244 170 G C 0.835 175.749 174.900 0.024 0.000 0.982 170 G CA 0.464 45.574 45.100 0.016 0.000 0.641 170 G HN 0.759 nan 8.290 nan 0.000 0.527 171 D N 1.908 122.331 120.400 0.039 0.000 2.158 171 D HA -0.150 4.494 4.640 0.007 0.000 0.197 171 D C 1.841 178.199 176.300 0.095 0.000 0.995 171 D CA 1.610 55.655 54.000 0.074 0.000 0.846 171 D CB -0.340 40.524 40.800 0.106 0.000 0.941 171 D HN 0.596 nan 8.370 nan 0.000 0.456 172 D N 0.081 120.524 120.400 0.071 0.000 2.378 172 D HA -0.125 4.519 4.640 0.007 0.000 0.227 172 D C 1.983 178.315 176.300 0.053 0.000 1.012 172 D CA 0.118 54.161 54.000 0.072 0.000 0.905 172 D CB -0.321 40.508 40.800 0.049 0.000 0.895 172 D HN 0.388 nan 8.370 nan 0.000 0.532 173 L N 0.029 121.274 121.223 0.036 0.000 2.585 173 L HA 0.175 4.519 4.340 0.007 0.000 0.226 173 L C 0.758 177.630 176.870 0.003 0.000 1.113 173 L CA -0.214 54.638 54.840 0.020 0.000 0.876 173 L CB 0.373 42.441 42.059 0.014 0.000 1.072 173 L HN 0.027 nan 8.230 nan 0.000 0.468 174 C N 0.482 119.785 119.300 0.005 0.000 2.351 174 C HA 0.532 4.996 4.460 0.007 0.000 0.359 174 C C 0.761 175.729 174.990 -0.038 0.000 1.193 174 C CA -0.922 58.078 59.018 -0.031 0.000 2.270 174 C CB 1.228 28.944 27.740 -0.040 0.000 2.369 174 C HN 0.256 nan 8.230 nan 0.000 0.553 175 I N 0.308 120.824 120.570 -0.089 0.000 3.540 175 I HA 0.910 5.084 4.170 0.007 0.000 0.288 175 I C 0.049 176.043 176.117 -0.205 0.000 1.169 175 I CA -0.299 60.933 61.300 -0.113 0.000 1.038 175 I CB 1.639 39.580 38.000 -0.098 0.000 1.338 175 I HN 0.675 nan 8.210 nan 0.000 0.507 176 T N -2.908 111.497 114.554 -0.250 0.000 2.816 176 T HA 0.258 4.612 4.350 0.007 0.000 0.299 176 T C 0.672 175.168 174.700 -0.339 0.000 1.230 176 T CA -0.073 61.835 62.100 -0.321 0.000 1.007 176 T CB 1.144 69.775 68.868 -0.395 0.000 1.289 176 T HN 0.828 nan 8.240 nan 0.000 0.508 177 S N 1.191 116.686 115.700 -0.342 0.000 2.428 177 S HA -0.249 4.224 4.470 0.007 0.000 0.240 177 S C 1.613 176.213 174.600 0.000 0.000 1.036 177 S CA 1.591 59.620 58.200 -0.285 0.000 1.009 177 S CB -0.996 62.210 63.200 0.010 0.000 0.803 177 S HN 0.708 nan 8.310 nan 0.000 0.486 178 N N 2.023 120.597 118.700 -0.209 0.000 2.120 178 N HA -0.064 4.680 4.740 0.007 0.000 0.188 178 N C 1.641 176.980 175.510 -0.285 0.000 1.024 178 N CA 1.747 54.579 53.050 -0.363 0.000 0.852 178 N CB -0.421 37.533 38.487 -0.889 0.000 1.003 178 N HN 0.627 nan 8.380 nan 0.000 0.424 179 E N 0.415 120.473 120.200 -0.237 0.000 2.250 179 E HA 0.196 4.549 4.350 0.007 0.000 0.192 179 E C 1.817 178.520 176.600 0.171 0.000 0.986 179 E CA 0.578 57.001 56.400 0.037 0.000 0.849 179 E CB -0.197 29.502 29.700 -0.002 0.000 0.797 179 E HN 0.295 nan 8.360 nan 0.000 0.482 180 A N 0.219 123.038 122.820 -0.001 0.000 2.019 180 A HA -0.132 4.192 4.320 0.007 0.000 0.219 180 A C 1.493 179.140 177.584 0.106 0.000 1.164 180 A CA 0.885 52.913 52.037 -0.014 0.000 0.644 180 A CB -0.681 18.001 19.000 -0.530 0.000 0.805 180 A HN 0.233 nan 8.150 nan 0.000 0.449 181 F N -2.494 117.483 119.950 0.046 0.000 2.748 181 F HA 0.044 4.575 4.527 0.006 0.000 0.299 181 F C 1.039 176.538 175.800 -0.501 0.000 1.154 181 F CA 0.886 58.790 58.000 -0.160 0.000 1.446 181 F CB 0.019 38.865 39.000 -0.257 0.000 1.112 181 F HN 0.317 nan 8.300 nan 0.000 0.584 182 Y N -1.108 119.411 120.300 0.365 0.000 2.563 182 Y HA 0.308 4.862 4.550 0.007 0.000 0.250 182 Y C 0.498 176.588 175.900 0.316 0.000 1.126 182 Y CA -0.962 57.328 58.100 0.317 0.000 1.231 182 Y CB -0.192 38.466 38.460 0.330 0.000 1.288 182 Y HN -0.272 nan 8.280 nan 0.000 0.537 183 L N 1.393 122.894 121.223 0.463 0.000 2.559 183 L HA -0.128 4.216 4.340 0.007 0.000 0.282 183 L C 1.527 178.683 176.870 0.477 0.000 1.232 183 L CA 0.267 55.346 54.840 0.397 0.000 0.885 183 L CB 0.531 42.750 42.059 0.268 0.000 1.131 183 L HN 0.202 nan 8.230 nan 0.000 0.498 184 D N 1.855 122.418 120.400 0.272 0.000 2.123 184 D HA -0.095 4.549 4.640 0.007 0.000 0.196 184 D C 0.279 176.745 176.300 0.277 0.000 0.992 184 D CA 1.472 55.615 54.000 0.238 0.000 0.833 184 D CB 0.403 41.283 40.800 0.134 0.000 0.954 184 D HN 0.626 nan 8.370 nan 0.000 0.455 185 E N -1.662 118.588 120.200 0.084 0.000 2.408 185 E HA 0.621 4.975 4.350 0.007 0.000 0.275 185 E C -1.127 175.050 176.600 -0.706 0.000 0.935 185 E CA -0.889 55.449 56.400 -0.103 0.000 0.775 185 E CB 2.063 31.736 29.700 -0.044 0.000 1.277 185 E HN 0.017 nan 8.360 nan 0.000 0.455 186 A N 2.654 124.886 122.820 -0.980 0.000 2.488 186 A HA 0.306 4.630 4.320 0.007 0.000 0.249 186 A C -2.020 175.189 177.584 -0.625 0.000 1.083 186 A CA -0.861 50.474 52.037 -1.170 0.000 0.768 186 A CB -0.539 18.151 19.000 -0.516 0.000 1.017 186 A HN 0.294 nan 8.150 nan 0.000 0.496 187 P HA 0.088 nan 4.420 nan 0.000 0.271 187 P C 0.268 177.411 177.300 -0.262 0.000 1.218 187 P CA -0.210 62.622 63.100 -0.447 0.000 0.780 187 P CB 1.009 32.349 31.700 -0.600 0.000 0.901 188 K N 2.227 122.531 120.400 -0.160 0.000 2.098 188 K HA 0.009 4.333 4.320 0.007 0.000 0.203 188 K C 0.566 177.133 176.600 -0.055 0.000 1.051 188 K CA 0.785 57.020 56.287 -0.086 0.000 0.957 188 K CB 0.296 32.760 32.500 -0.059 0.000 0.738 188 K HN 0.400 nan 8.250 nan 0.000 0.447 189 R N 0.156 120.632 120.500 -0.040 0.000 2.439 189 R HA 0.457 4.801 4.340 0.007 0.000 0.310 189 R C -1.413 174.947 176.300 0.100 0.000 0.955 189 R CA -0.469 55.662 56.100 0.052 0.000 0.853 189 R CB 2.092 32.416 30.300 0.040 0.000 1.171 189 R HN 0.105 nan 8.270 nan 0.000 0.449 190 A N 3.061 125.947 122.820 0.109 0.000 2.435 190 A HA 0.618 4.941 4.320 0.007 0.000 0.304 190 A C -1.704 175.814 177.584 -0.111 0.000 1.064 190 A CA -0.657 51.349 52.037 -0.051 0.000 0.727 190 A CB 1.664 20.528 19.000 -0.226 0.000 1.284 190 A HN 0.527 nan 8.150 nan 0.000 0.415 191 L N 1.882 122.860 121.223 -0.407 0.000 2.319 191 L HA 0.627 4.971 4.340 0.007 0.000 0.281 191 L C -1.087 175.665 176.870 -0.198 0.000 1.005 191 L CA -0.198 54.350 54.840 -0.488 0.000 0.828 191 L CB 0.998 42.428 42.059 -1.049 0.000 1.227 191 L HN 0.639 nan 8.230 nan 0.000 0.415 192 C N 5.053 124.315 119.300 -0.062 0.000 2.246 192 C HA 0.551 5.015 4.460 0.007 0.000 0.329 192 C C 0.199 175.175 174.990 -0.023 0.000 1.221 192 C CA -0.996 58.016 59.018 -0.011 0.000 1.697 192 C CB 0.321 28.092 27.740 0.051 0.000 2.312 192 C HN 0.555 nan 8.230 nan 0.000 0.509 193 V N 4.454 124.346 119.914 -0.035 0.000 2.385 193 V HA 0.842 4.966 4.120 0.007 0.000 0.269 193 V C 0.693 176.790 176.094 0.004 0.000 1.043 193 V CA 0.591 62.892 62.300 0.002 0.000 0.906 193 V CB 0.297 32.118 31.823 -0.003 0.000 0.995 193 V HN 1.276 nan 8.190 nan 0.000 0.467 194 G N 3.538 112.370 108.800 0.053 0.000 2.326 194 G HA2 0.379 4.343 3.960 0.007 0.000 0.413 194 G HA3 0.379 4.343 3.960 0.007 0.000 0.413 194 G C 0.147 174.962 174.900 -0.142 0.000 1.444 194 G CA -0.252 44.862 45.100 0.023 0.000 1.002 194 G HN 0.942 nan 8.290 nan 0.000 0.649 195 G N -0.792 107.736 108.800 -0.452 0.000 3.062 195 G HA2 0.600 4.564 3.960 0.007 0.000 0.228 195 G HA3 0.600 4.564 3.960 0.007 0.000 0.228 195 G C 0.909 175.517 174.900 -0.486 0.000 1.094 195 G CA 1.244 45.789 45.100 -0.924 0.000 0.782 195 G HN 1.396 nan 8.290 nan 0.000 0.541 196 G N -0.299 108.340 108.800 -0.269 0.000 2.588 196 G HA2 0.334 4.298 3.960 0.007 0.000 0.281 196 G HA3 0.334 4.298 3.960 0.007 0.000 0.281 196 G C 0.870 175.718 174.900 -0.086 0.000 1.236 196 G CA -0.048 44.979 45.100 -0.122 0.000 0.969 196 G HN 0.324 nan 8.290 nan 0.000 0.504 197 Y N -0.946 119.298 120.300 -0.094 0.000 2.241 197 Y HA -0.171 4.384 4.550 0.007 0.000 0.286 197 Y C 2.150 178.032 175.900 -0.030 0.000 1.166 197 Y CA 1.677 59.724 58.100 -0.089 0.000 1.203 197 Y CB -0.412 38.032 38.460 -0.028 0.000 0.977 197 Y HN 0.229 nan 8.280 nan 0.000 0.529 198 I N -0.057 120.178 120.570 -0.557 0.000 2.406 198 I HA -0.204 3.970 4.170 0.007 0.000 0.249 198 I C 2.790 178.864 176.117 -0.072 0.000 1.122 198 I CA 1.342 62.437 61.300 -0.342 0.000 1.431 198 I CB -0.585 37.154 38.000 -0.435 0.000 1.087 198 I HN 0.372 nan 8.210 nan 0.000 0.424 199 S N 1.293 116.927 115.700 -0.109 0.000 2.382 199 S HA -0.119 4.355 4.470 0.007 0.000 0.228 199 S C 2.043 176.626 174.600 -0.028 0.000 1.027 199 S CA 1.321 59.489 58.200 -0.052 0.000 0.991 199 S CB -0.261 62.884 63.200 -0.091 0.000 0.823 199 S HN 0.339 nan 8.310 nan 0.000 0.469 200 I N 0.885 121.417 120.570 -0.063 0.000 2.353 200 I HA -0.076 4.098 4.170 0.007 0.000 0.248 200 I C 2.543 178.624 176.117 -0.061 0.000 1.119 200 I CA 1.103 62.365 61.300 -0.063 0.000 1.417 200 I CB -0.326 37.618 38.000 -0.094 0.000 1.078 200 I HN 0.344 nan 8.210 nan 0.000 0.421 201 E N 0.507 120.669 120.200 -0.064 0.000 2.072 201 E HA -0.184 4.170 4.350 0.007 0.000 0.191 201 E C 2.081 178.497 176.600 -0.307 0.000 0.985 201 E CA 1.254 57.572 56.400 -0.137 0.000 0.801 201 E CB -0.067 29.573 29.700 -0.101 0.000 0.750 201 E HN 0.330 nan 8.360 nan 0.000 0.452 202 F N 0.842 120.649 119.950 -0.239 0.000 2.186 202 F HA -0.111 4.420 4.527 0.007 0.000 0.299 202 F C 2.321 177.881 175.800 -0.399 0.000 1.090 202 F CA 1.038 58.759 58.000 -0.464 0.000 1.307 202 F CB -0.406 38.261 39.000 -0.554 0.000 1.019 202 F HN -0.004 nan 8.300 nan 0.000 0.489 203 A N 0.015 122.827 122.820 -0.014 0.000 1.908 203 A HA -0.117 4.207 4.320 0.007 0.000 0.218 203 A C 2.560 180.172 177.584 0.047 0.000 1.181 203 A CA 1.857 53.935 52.037 0.067 0.000 0.627 203 A CB -1.595 17.432 19.000 0.045 0.000 0.818 203 A HN 0.403 nan 8.150 nan 0.000 0.445 204 G N -0.186 108.602 108.800 -0.020 0.000 2.422 204 G HA2 -0.083 3.881 3.960 0.007 0.000 0.218 204 G HA3 -0.083 3.881 3.960 0.007 0.000 0.218 204 G C 1.393 176.314 174.900 0.035 0.000 1.140 204 G CA 1.004 46.104 45.100 0.001 0.000 0.775 204 G HN 0.364 nan 8.290 nan 0.000 0.545 205 I N 0.765 121.307 120.570 -0.046 0.000 2.072 205 I HA -0.075 4.099 4.170 0.007 0.000 0.235 205 I C 2.564 178.879 176.117 0.329 0.000 1.058 205 I CA 0.973 62.306 61.300 0.054 0.000 1.320 205 I CB -1.527 36.322 38.000 -0.253 0.000 1.047 205 I HN 0.057 nan 8.210 nan 0.000 0.397 206 F N 1.383 121.462 119.950 0.216 0.000 2.147 206 F HA -0.257 4.274 4.527 0.007 0.000 0.301 206 F C 2.471 178.340 175.800 0.114 0.000 1.084 206 F CA 1.362 59.443 58.000 0.136 0.000 1.268 206 F CB -1.610 37.427 39.000 0.061 0.000 1.009 206 F HN 0.343 nan 8.300 nan 0.000 0.486 207 N N 0.034 118.899 118.700 0.275 0.000 2.244 207 N HA -0.124 4.620 4.740 0.007 0.000 0.183 207 N C 1.888 177.465 175.510 0.112 0.000 1.016 207 N CA 0.958 54.099 53.050 0.153 0.000 0.866 207 N CB -0.004 38.543 38.487 0.100 0.000 0.980 207 N HN 0.264 nan 8.380 nan 0.000 0.430 208 A N -0.402 122.496 122.820 0.129 0.000 1.930 208 A HA -0.030 4.294 4.320 0.007 0.000 0.215 208 A C 1.232 178.734 177.584 -0.137 0.000 1.176 208 A CA 0.705 52.736 52.037 -0.010 0.000 0.632 208 A CB -0.472 18.504 19.000 -0.041 0.000 0.819 208 A HN 0.408 nan 8.150 nan 0.000 0.445 209 Y N 0.874 121.287 120.300 0.189 0.000 2.482 209 Y HA 0.110 4.664 4.550 0.006 0.000 0.270 209 Y C 1.105 177.069 175.900 0.106 0.000 1.152 209 Y CA 0.253 58.482 58.100 0.214 0.000 1.292 209 Y CB 0.066 38.787 38.460 0.434 0.000 1.070 209 Y HN 0.340 nan 8.280 nan 0.000 0.528 210 K N 1.042 121.535 120.400 0.154 0.000 2.380 210 K HA 0.417 4.741 4.320 0.007 0.000 0.267 210 K C 0.272 176.894 176.600 0.036 0.000 0.990 210 K CA -0.104 56.215 56.287 0.053 0.000 0.946 210 K CB 0.725 33.245 32.500 0.033 0.000 0.937 210 K HN 0.010 nan 8.250 nan 0.000 0.491 211 A N 2.490 125.315 122.820 0.008 0.000 2.346 211 A HA 0.141 4.465 4.320 0.007 0.000 0.252 211 A C 0.018 177.606 177.584 0.007 0.000 1.089 211 A CA -0.500 51.543 52.037 0.011 0.000 0.797 211 A CB 0.165 19.163 19.000 -0.002 0.000 1.047 211 A HN 0.836 nan 8.150 nan 0.000 0.494 212 R N -0.433 120.072 120.500 0.008 0.000 2.585 212 R HA 0.268 4.612 4.340 0.007 0.000 0.275 212 R C 1.331 177.631 176.300 0.000 0.000 1.018 212 R CA 1.572 57.675 56.100 0.005 0.000 1.072 212 R CB -0.053 30.251 30.300 0.007 0.000 0.953 212 R HN 1.595 nan 8.270 nan 0.000 0.419 213 G N 2.002 110.802 108.800 -0.000 0.000 2.179 213 G HA2 -0.252 3.712 3.960 0.007 0.000 0.260 213 G HA3 -0.252 3.712 3.960 0.007 0.000 0.260 213 G C 0.476 175.372 174.900 -0.006 0.000 0.977 213 G CA 0.007 45.105 45.100 -0.004 0.000 0.641 213 G HN 0.912 nan 8.290 nan 0.000 0.533 214 G N -1.064 107.734 108.800 -0.004 0.000 2.653 214 G HA2 0.589 4.553 3.960 0.007 0.000 0.265 214 G HA3 0.589 4.553 3.960 0.007 0.000 0.265 214 G C -0.191 174.714 174.900 0.009 0.000 1.237 214 G CA 0.793 45.890 45.100 -0.004 0.000 0.946 214 G HN 0.979 nan 8.290 nan 0.000 0.522 215 Q N -1.759 118.055 119.800 0.024 0.000 2.353 215 Q HA 0.514 4.858 4.340 0.007 0.000 0.275 215 Q C -1.544 174.504 176.000 0.080 0.000 1.029 215 Q CA -0.570 55.260 55.803 0.045 0.000 0.848 215 Q CB 2.298 31.062 28.738 0.043 0.000 1.390 215 Q HN 0.471 nan 8.270 nan 0.000 0.401 216 V N 3.431 123.396 119.914 0.084 0.000 2.409 216 V HA 0.560 4.684 4.120 0.007 0.000 0.291 216 V C -0.930 175.221 176.094 0.094 0.000 1.020 216 V CA -0.687 61.675 62.300 0.102 0.000 0.848 216 V CB 1.800 33.696 31.823 0.121 0.000 0.990 216 V HN 0.800 nan 8.190 nan 0.000 0.430 217 D N 3.272 123.735 120.400 0.105 0.000 2.269 217 D HA 0.685 5.329 4.640 0.007 0.000 0.244 217 D C -0.760 175.555 176.300 0.025 0.000 0.992 217 D CA -0.262 53.786 54.000 0.081 0.000 0.894 217 D CB 2.528 43.423 40.800 0.159 0.000 1.248 217 D HN 0.424 nan 8.370 nan 0.000 0.468 218 L N 1.089 122.319 121.223 0.010 0.000 2.404 218 L HA 0.684 5.028 4.340 0.007 0.000 0.272 218 L C -1.289 175.583 176.870 0.004 0.000 0.980 218 L CA -0.545 54.297 54.840 0.005 0.000 0.836 218 L CB 1.264 43.323 42.059 0.001 0.000 1.238 218 L HN 0.478 nan 8.230 nan 0.000 0.408 219 A N 4.044 126.876 122.820 0.020 0.000 2.304 219 A HA 0.663 4.987 4.320 0.007 0.000 0.323 219 A C -1.893 175.772 177.584 0.134 0.000 1.195 219 A CA -0.311 51.741 52.037 0.026 0.000 0.826 219 A CB 1.029 20.060 19.000 0.052 0.000 1.184 219 A HN 0.605 nan 8.150 nan 0.000 0.496 220 Y N 1.766 122.033 120.300 -0.055 0.000 2.386 220 Y HA 0.409 4.963 4.550 0.007 0.000 0.334 220 Y C 0.995 176.854 175.900 -0.068 0.000 1.002 220 Y CA -1.294 56.775 58.100 -0.051 0.000 1.068 220 Y CB 1.680 40.106 38.460 -0.056 0.000 1.203 220 Y HN 0.860 nan 8.280 nan 0.000 0.443 221 R N 2.588 122.769 120.500 -0.532 0.000 2.096 221 R HA -0.010 4.334 4.340 0.007 0.000 0.235 221 R C 0.908 176.692 176.300 -0.860 0.000 1.127 221 R CA 1.158 56.939 56.100 -0.531 0.000 0.968 221 R CB -0.326 29.775 30.300 -0.333 0.000 0.861 221 R HN 0.893 nan 8.270 nan 0.000 0.440 222 G N 0.062 107.864 108.800 -1.662 0.000 2.611 222 G HA2 -0.091 3.873 3.960 0.007 0.000 0.273 222 G HA3 -0.091 3.873 3.960 0.007 0.000 0.273 222 G C 0.090 174.558 174.900 -0.721 0.000 1.305 222 G CA 0.138 44.602 45.100 -1.060 0.000 1.010 222 G HN 0.402 nan 8.290 nan 0.000 0.509 223 D N -1.998 118.169 120.400 -0.388 0.000 2.305 223 D HA 0.048 4.692 4.640 0.007 0.000 0.206 223 D C 0.872 177.218 176.300 0.076 0.000 0.974 223 D CA 0.512 54.415 54.000 -0.162 0.000 0.871 223 D CB 0.320 41.155 40.800 0.058 0.000 0.947 223 D HN 0.265 nan 8.370 nan 0.000 0.516 224 M N 0.941 120.635 119.600 0.157 0.000 2.365 224 M HA 0.296 4.780 4.480 0.007 0.000 0.287 224 M C -1.124 175.296 176.300 0.200 0.000 1.154 224 M CA -0.951 54.446 55.300 0.162 0.000 0.941 224 M CB 2.798 35.455 32.600 0.095 0.000 1.704 224 M HN -0.028 nan 8.290 nan 0.000 0.479 225 I N 1.598 122.199 120.570 0.052 0.000 2.938 225 I HA 0.207 4.381 4.170 0.007 0.000 0.285 225 I C 0.084 176.109 176.117 -0.154 0.000 1.182 225 I CA -0.544 60.629 61.300 -0.212 0.000 1.388 225 I CB 0.459 38.327 38.000 -0.220 0.000 1.390 225 I HN 0.927 nan 8.210 nan 0.000 0.600 226 L N 1.617 122.707 121.223 -0.223 0.000 3.533 226 L HA -0.175 4.169 4.340 0.007 0.000 0.477 226 L C 0.628 177.580 176.870 0.137 0.000 1.306 226 L CA 0.359 55.134 54.840 -0.108 0.000 0.850 226 L CB -1.143 40.704 42.059 -0.355 0.000 1.654 226 L HN 0.848 nan 8.230 nan 0.000 0.863 227 R N 0.705 121.277 120.500 0.120 0.000 2.585 227 R HA 0.281 4.625 4.340 0.007 0.000 0.275 227 R C 1.389 177.823 176.300 0.223 0.000 1.018 227 R CA 1.412 57.610 56.100 0.162 0.000 1.072 227 R CB 0.417 30.808 30.300 0.153 0.000 0.953 227 R HN 0.516 nan 8.270 nan 0.000 0.419 228 G N 2.941 111.837 108.800 0.160 0.000 2.232 228 G HA2 -0.250 3.714 3.960 0.007 0.000 0.226 228 G HA3 -0.250 3.714 3.960 0.007 0.000 0.226 228 G C -0.295 174.573 174.900 -0.054 0.000 0.996 228 G CA -0.206 44.929 45.100 0.058 0.000 0.626 228 G HN 0.489 nan 8.290 nan 0.000 0.509 229 F N 1.498 121.443 119.950 -0.008 0.000 2.457 229 F HA 0.520 5.052 4.527 0.007 0.000 0.330 229 F C 0.751 176.494 175.800 -0.095 0.000 1.069 229 F CA -1.066 56.913 58.000 -0.036 0.000 1.009 229 F CB 0.663 39.644 39.000 -0.032 0.000 1.276 229 F HN -0.018 nan 8.300 nan 0.000 0.492 230 D N 0.869 121.269 120.400 0.000 0.000 2.479 230 D HA -0.077 4.567 4.640 0.007 0.000 0.257 230 D C 1.160 177.450 176.300 -0.017 0.000 1.230 230 D CA 0.352 54.249 54.000 -0.172 0.000 0.912 230 D CB 0.845 41.447 40.800 -0.329 0.000 1.130 230 D HN 0.678 nan 8.370 nan 0.000 0.515 231 S N 3.395 119.094 115.700 -0.002 0.000 2.402 231 S HA -0.275 4.199 4.470 0.007 0.000 0.233 231 S C 1.591 176.206 174.600 0.025 0.000 1.030 231 S CA 0.988 59.206 58.200 0.029 0.000 1.003 231 S CB -0.029 63.194 63.200 0.038 0.000 0.813 231 S HN 0.528 nan 8.310 nan 0.000 0.477 232 E N 0.956 121.169 120.200 0.022 0.000 2.107 232 E HA 0.072 4.426 4.350 0.007 0.000 0.191 232 E C 1.744 178.349 176.600 0.008 0.000 0.982 232 E CA 0.555 56.971 56.400 0.028 0.000 0.809 232 E CB -0.433 29.297 29.700 0.049 0.000 0.756 232 E HN 0.411 nan 8.360 nan 0.000 0.459 233 L N 0.349 121.570 121.223 -0.004 0.000 2.109 233 L HA 0.013 4.357 4.340 0.007 0.000 0.207 233 L C 2.202 179.051 176.870 -0.035 0.000 1.086 233 L CA 1.387 56.213 54.840 -0.023 0.000 0.760 233 L CB -0.477 41.576 42.059 -0.010 0.000 0.910 233 L HN 0.043 nan 8.230 nan 0.000 0.437 234 R N -0.449 120.040 120.500 -0.018 0.000 2.091 234 R HA -0.195 4.149 4.340 0.007 0.000 0.238 234 R C 2.134 178.420 176.300 -0.023 0.000 1.136 234 R CA 1.572 57.654 56.100 -0.030 0.000 0.959 234 R CB -0.195 30.109 30.300 0.006 0.000 0.856 234 R HN 0.353 nan 8.270 nan 0.000 0.437 235 K N -0.336 120.060 120.400 -0.006 0.000 2.167 235 K HA -0.147 4.177 4.320 0.007 0.000 0.203 235 K C 2.133 178.726 176.600 -0.011 0.000 1.052 235 K CA 0.986 57.272 56.287 -0.001 0.000 0.956 235 K CB 0.020 32.526 32.500 0.011 0.000 0.735 235 K HN -0.011 nan 8.250 nan 0.000 0.451 236 Q N 1.423 121.213 119.800 -0.017 0.000 2.020 236 Q HA -0.044 4.300 4.340 0.007 0.000 0.198 236 Q C 1.960 177.941 176.000 -0.032 0.000 0.974 236 Q CA 1.142 56.933 55.803 -0.021 0.000 0.829 236 Q CB -0.308 28.412 28.738 -0.030 0.000 0.894 236 Q HN 0.202 nan 8.270 nan 0.000 0.433 237 L N 0.278 121.468 121.223 -0.054 0.000 2.021 237 L HA -0.270 4.074 4.340 0.007 0.000 0.215 237 L C 1.894 178.730 176.870 -0.056 0.000 1.074 237 L CA 2.389 57.188 54.840 -0.068 0.000 0.760 237 L CB -0.961 41.034 42.059 -0.107 0.000 0.889 237 L HN 0.383 nan 8.230 nan 0.000 0.433 238 T N -0.670 113.854 114.554 -0.050 0.000 2.720 238 T HA -0.213 4.141 4.350 0.007 0.000 0.268 238 T C 1.687 176.362 174.700 -0.042 0.000 1.037 238 T CA 1.580 63.655 62.100 -0.042 0.000 1.144 238 T CB -0.112 68.740 68.868 -0.026 0.000 0.864 238 T HN 0.244 nan 8.240 nan 0.000 0.444 239 E N 1.057 121.237 120.200 -0.033 0.000 2.150 239 E HA -0.037 4.317 4.350 0.007 0.000 0.193 239 E C 2.328 178.894 176.600 -0.057 0.000 0.985 239 E CA 0.934 57.312 56.400 -0.036 0.000 0.814 239 E CB -0.142 29.549 29.700 -0.015 0.000 0.752 239 E HN 0.540 nan 8.360 nan 0.000 0.466 240 Q N -0.673 119.108 119.800 -0.032 0.000 2.331 240 Q HA 0.057 4.401 4.340 0.007 0.000 0.203 240 Q C 1.988 177.931 176.000 -0.095 0.000 0.944 240 Q CA 0.363 56.157 55.803 -0.015 0.000 0.892 240 Q CB 0.236 29.038 28.738 0.105 0.000 0.983 240 Q HN 0.306 nan 8.270 nan 0.000 0.482 241 L N 0.012 121.188 121.223 -0.078 0.000 2.068 241 L HA -0.109 4.235 4.340 0.007 0.000 0.204 241 L C 2.367 179.173 176.870 -0.106 0.000 1.076 241 L CA 1.022 55.816 54.840 -0.077 0.000 0.753 241 L CB -0.302 41.723 42.059 -0.057 0.000 0.910 241 L HN 0.149 nan 8.230 nan 0.000 0.439 242 R N 0.328 120.765 120.500 -0.104 0.000 2.105 242 R HA -0.133 4.211 4.340 0.007 0.000 0.239 242 R C 2.336 178.530 176.300 -0.177 0.000 1.135 242 R CA 1.308 57.344 56.100 -0.107 0.000 0.967 242 R CB -0.570 29.680 30.300 -0.084 0.000 0.861 242 R HN 0.323 nan 8.270 nan 0.000 0.442 243 A N 1.334 123.985 122.820 -0.282 0.000 2.019 243 A HA -0.165 4.159 4.320 0.007 0.000 0.219 243 A C 1.713 178.976 177.584 -0.535 0.000 1.164 243 A CA 1.446 53.183 52.037 -0.499 0.000 0.644 243 A CB -0.346 18.127 19.000 -0.878 0.000 0.805 243 A HN 0.215 nan 8.150 nan 0.000 0.449 244 N N -1.566 116.911 118.700 -0.372 0.000 2.322 244 N HA 0.233 4.977 4.740 0.007 0.000 0.194 244 N C 0.973 176.419 175.510 -0.107 0.000 1.126 244 N CA 1.144 54.070 53.050 -0.207 0.000 0.845 244 N CB 0.360 38.794 38.487 -0.089 0.000 0.976 244 N HN 0.534 nan 8.380 nan 0.000 0.475 245 G N -0.274 108.460 108.800 -0.110 0.000 2.213 245 G HA2 -0.233 3.731 3.960 0.007 0.000 0.226 245 G HA3 -0.233 3.731 3.960 0.007 0.000 0.226 245 G C 0.123 175.004 174.900 -0.031 0.000 0.992 245 G CA -0.150 44.915 45.100 -0.058 0.000 0.632 245 G HN 0.259 nan 8.290 nan 0.000 0.511 246 I N 1.519 122.070 120.570 -0.032 0.000 2.588 246 I HA 0.129 4.303 4.170 0.007 0.000 0.283 246 I C 0.817 176.925 176.117 -0.015 0.000 1.119 246 I CA -0.029 61.267 61.300 -0.007 0.000 1.419 246 I CB 0.960 38.956 38.000 -0.006 0.000 1.394 246 I HN 0.252 nan 8.210 nan 0.000 0.562 247 N N 5.958 124.661 118.700 0.004 0.000 2.645 247 N HA 0.219 4.962 4.740 0.007 0.000 0.233 247 N C -0.993 174.513 175.510 -0.006 0.000 1.058 247 N CA -0.513 52.536 53.050 -0.001 0.000 0.942 247 N CB 0.682 39.180 38.487 0.017 0.000 1.210 247 N HN 0.303 nan 8.380 nan 0.000 0.512 248 V N 3.911 123.816 119.914 -0.015 0.000 2.446 248 V HA 0.130 4.254 4.120 0.007 0.000 0.276 248 V C 0.449 176.534 176.094 -0.015 0.000 1.030 248 V CA 0.071 62.365 62.300 -0.010 0.000 1.033 248 V CB 0.265 32.083 31.823 -0.009 0.000 0.993 248 V HN 0.573 nan 8.190 nan 0.000 0.477 249 R N 3.214 123.699 120.500 -0.026 0.000 2.310 249 R HA 0.451 4.794 4.340 0.007 0.000 0.316 249 R C 0.216 176.507 176.300 -0.016 0.000 1.004 249 R CA -0.341 55.723 56.100 -0.060 0.000 0.900 249 R CB 1.368 31.565 30.300 -0.171 0.000 1.152 249 R HN 0.856 nan 8.270 nan 0.000 0.513 250 T N -1.328 113.248 114.554 0.036 0.000 2.918 250 T HA 0.236 4.590 4.350 0.007 0.000 0.283 250 T C 0.214 174.976 174.700 0.104 0.000 1.001 250 T CA -0.698 61.448 62.100 0.076 0.000 1.041 250 T CB 0.811 69.762 68.868 0.137 0.000 1.028 250 T HN 0.858 nan 8.240 nan 0.000 0.511 251 H N -1.233 117.766 119.070 -0.118 0.000 2.886 251 H HA -0.081 4.479 4.556 0.006 0.000 0.294 251 H C -0.304 174.957 175.328 -0.111 0.000 1.246 251 H CA 1.084 57.059 56.048 -0.122 0.000 1.142 251 H CB -1.250 28.462 29.762 -0.084 0.000 1.358 251 H HN 0.603 nan 8.280 nan 0.000 0.406 252 E N 0.275 120.439 120.200 -0.059 0.000 2.317 252 E HA 0.591 4.945 4.350 0.007 0.000 0.270 252 E C -0.546 176.063 176.600 0.014 0.000 0.885 252 E CA -0.956 55.395 56.400 -0.081 0.000 0.760 252 E CB 2.255 31.777 29.700 -0.297 0.000 1.227 252 E HN 0.286 nan 8.360 nan 0.000 0.434 253 N N 1.696 120.498 118.700 0.170 0.000 2.452 253 N HA 0.350 5.093 4.740 0.007 0.000 0.277 253 N C -3.048 172.665 175.510 0.339 0.000 1.078 253 N CA -1.478 51.690 53.050 0.196 0.000 0.947 253 N CB 2.092 40.627 38.487 0.079 0.000 1.655 253 N HN 0.006 nan 8.380 nan 0.000 0.490 254 P HA 0.169 nan 4.420 nan 0.000 0.268 254 P C -0.579 176.736 177.300 0.025 0.000 1.208 254 P CA 0.111 63.228 63.100 0.029 0.000 0.777 254 P CB 0.934 32.600 31.700 -0.057 0.000 0.875 255 A N 2.161 124.958 122.820 -0.039 0.000 1.997 255 A HA 0.211 4.535 4.320 0.007 0.000 0.198 255 A C 0.517 178.088 177.584 -0.020 0.000 1.449 255 A CA 0.930 52.965 52.037 -0.002 0.000 0.908 255 A CB 0.103 19.114 19.000 0.019 0.000 0.984 255 A HN 0.476 nan 8.150 nan 0.000 0.487 256 K N -0.109 120.258 120.400 -0.055 0.000 2.542 256 K HA 0.569 4.893 4.320 0.007 0.000 0.259 256 K C -2.056 174.512 176.600 -0.053 0.000 0.932 256 K CA -0.412 55.855 56.287 -0.033 0.000 0.820 256 K CB 2.345 34.842 32.500 -0.005 0.000 1.345 256 K HN 0.056 nan 8.250 nan 0.000 0.432 257 V N 1.325 121.223 119.914 -0.027 0.000 2.914 257 V HA 0.659 4.783 4.120 0.007 0.000 0.314 257 V C -0.573 175.532 176.094 0.017 0.000 1.084 257 V CA -0.657 61.632 62.300 -0.019 0.000 0.963 257 V CB 1.946 33.753 31.823 -0.027 0.000 1.025 257 V HN 1.008 nan 8.190 nan 0.000 0.432 258 T N 0.518 115.099 114.554 0.045 0.000 2.816 258 T HA 0.513 4.866 4.350 0.007 0.000 0.299 258 T C -0.980 173.749 174.700 0.048 0.000 1.230 258 T CA -0.954 61.172 62.100 0.044 0.000 1.007 258 T CB 2.165 71.060 68.868 0.045 0.000 1.289 258 T HN 0.560 nan 8.240 nan 0.000 0.508 259 K N 1.634 122.050 120.400 0.027 0.000 2.240 259 K HA 0.367 4.691 4.320 0.007 0.000 0.271 259 K C -0.423 176.184 176.600 0.012 0.000 1.018 259 K CA -0.687 55.613 56.287 0.022 0.000 0.874 259 K CB 0.516 33.023 32.500 0.012 0.000 1.098 259 K HN 0.456 nan 8.250 nan 0.000 0.458 260 N N 1.532 120.243 118.700 0.018 0.000 2.445 260 N HA 0.044 4.788 4.740 0.007 0.000 0.264 260 N C 0.923 176.430 175.510 -0.005 0.000 1.227 260 N CA 0.041 53.091 53.050 -0.001 0.000 0.963 260 N CB 1.228 39.721 38.487 0.010 0.000 1.188 260 N HN 0.649 nan 8.380 nan 0.000 0.491 261 A N 0.803 123.615 122.820 -0.014 0.000 1.997 261 A HA -0.223 4.101 4.320 0.007 0.000 0.221 261 A C 1.123 178.703 177.584 -0.006 0.000 1.172 261 A CA 1.997 54.028 52.037 -0.011 0.000 0.645 261 A CB -0.510 18.481 19.000 -0.014 0.000 0.813 261 A HN 0.788 nan 8.150 nan 0.000 0.454 262 D N -2.026 118.370 120.400 -0.006 0.000 2.323 262 D HA 0.289 4.933 4.640 0.007 0.000 0.239 262 D C 1.157 177.455 176.300 -0.003 0.000 1.129 262 D CA 0.830 54.827 54.000 -0.005 0.000 0.865 262 D CB -0.780 40.015 40.800 -0.008 0.000 0.913 262 D HN 0.766 nan 8.370 nan 0.000 0.517 263 G N 0.267 109.067 108.800 0.000 0.000 2.245 263 G HA2 -0.327 3.637 3.960 0.007 0.000 0.264 263 G HA3 -0.327 3.637 3.960 0.007 0.000 0.264 263 G C 0.628 175.530 174.900 0.004 0.000 0.985 263 G CA 0.801 45.902 45.100 0.002 0.000 0.625 263 G HN 0.806 nan 8.290 nan 0.000 0.536 264 T N -0.317 114.239 114.554 0.005 0.000 2.860 264 T HA 0.636 4.990 4.350 0.007 0.000 0.299 264 T C 0.499 175.218 174.700 0.032 0.000 1.045 264 T CA -0.345 61.762 62.100 0.011 0.000 1.071 264 T CB 1.404 70.274 68.868 0.003 0.000 0.985 264 T HN 0.455 nan 8.240 nan 0.000 0.537 265 R N 0.884 121.413 120.500 0.049 0.000 2.486 265 R HA 0.375 4.719 4.340 0.007 0.000 0.286 265 R C -0.660 175.696 176.300 0.093 0.000 0.999 265 R CA -0.684 55.456 56.100 0.067 0.000 0.993 265 R CB 0.575 30.907 30.300 0.054 0.000 1.084 265 R HN 0.902 nan 8.270 nan 0.000 0.487 266 H N 0.520 119.589 119.070 -0.001 0.000 2.466 266 H HA 0.449 5.009 4.556 0.007 0.000 0.338 266 H C -1.120 174.184 175.328 -0.040 0.000 1.091 266 H CA -0.578 55.453 56.048 -0.027 0.000 1.207 266 H CB 1.180 30.918 29.762 -0.041 0.000 1.466 266 H HN 0.232 nan 8.280 nan 0.000 0.493 267 V N 5.948 125.594 119.914 -0.447 0.000 2.604 267 V HA 0.358 4.482 4.120 0.007 0.000 0.305 267 V C -0.616 175.144 176.094 -0.557 0.000 1.043 267 V CA -0.916 61.140 62.300 -0.406 0.000 0.888 267 V CB 1.737 33.336 31.823 -0.374 0.000 0.995 267 V HN 0.586 nan 8.190 nan 0.000 0.429 268 V N 4.775 124.454 119.914 -0.392 0.000 2.409 268 V HA 0.523 4.647 4.120 0.007 0.000 0.291 268 V C -0.478 175.435 176.094 -0.301 0.000 1.020 268 V CA -0.429 61.727 62.300 -0.240 0.000 0.848 268 V CB 1.249 33.049 31.823 -0.039 0.000 0.990 268 V HN 0.645 nan 8.190 nan 0.000 0.430 269 F N 1.587 121.549 119.950 0.020 0.000 2.380 269 F HA 0.373 4.904 4.527 0.007 0.000 0.321 269 F C 1.756 177.569 175.800 0.020 0.000 1.103 269 F CA -0.589 57.423 58.000 0.021 0.000 1.067 269 F CB 0.706 39.720 39.000 0.024 0.000 1.265 269 F HN 0.546 nan 8.300 nan 0.000 0.517 270 E N 0.015 120.352 120.200 0.227 0.000 2.209 270 E HA -0.191 4.163 4.350 0.007 0.000 0.196 270 E C 1.978 178.645 176.600 0.111 0.000 0.993 270 E CA 1.635 58.110 56.400 0.126 0.000 0.819 270 E CB -0.231 29.527 29.700 0.095 0.000 0.745 270 E HN 0.642 nan 8.360 nan 0.000 0.477 271 S N -0.840 114.942 115.700 0.138 0.000 2.481 271 S HA 0.075 4.549 4.470 0.007 0.000 0.231 271 S C 1.696 176.350 174.600 0.091 0.000 0.996 271 S CA 0.723 58.977 58.200 0.091 0.000 0.942 271 S CB 0.451 63.691 63.200 0.067 0.000 0.768 271 S HN 0.407 nan 8.310 nan 0.000 0.520 272 G N 0.653 109.527 108.800 0.123 0.000 2.253 272 G HA2 -0.007 3.957 3.960 0.007 0.000 0.209 272 G HA3 -0.007 3.957 3.960 0.007 0.000 0.209 272 G C 0.298 175.272 174.900 0.124 0.000 0.997 272 G CA -0.125 45.034 45.100 0.098 0.000 0.640 272 G HN 1.178 nan 8.290 nan 0.000 0.496 273 A N 0.363 123.291 122.820 0.181 0.000 2.448 273 A HA 0.609 4.932 4.320 0.007 0.000 0.239 273 A C 0.402 178.139 177.584 0.254 0.000 1.080 273 A CA 0.887 53.057 52.037 0.222 0.000 0.779 273 A CB 0.212 19.358 19.000 0.244 0.000 1.026 273 A HN 0.605 nan 8.150 nan 0.000 0.499 274 E N -0.658 119.637 120.200 0.159 0.000 2.408 274 E HA 0.699 5.053 4.350 0.007 0.000 0.275 274 E C -0.842 175.705 176.600 -0.088 0.000 0.935 274 E CA -0.770 55.609 56.400 -0.036 0.000 0.775 274 E CB 2.324 32.033 29.700 0.016 0.000 1.277 274 E HN 1.089 nan 8.360 nan 0.000 0.455 275 A N 1.485 124.091 122.820 -0.356 0.000 2.586 275 A HA 0.466 4.790 4.320 0.007 0.000 0.291 275 A C -1.889 175.339 177.584 -0.594 0.000 1.062 275 A CA -0.873 50.947 52.037 -0.362 0.000 0.666 275 A CB 1.596 20.463 19.000 -0.222 0.000 1.281 275 A HN 0.552 nan 8.150 nan 0.000 0.421 276 D N -0.097 119.938 120.400 -0.608 0.000 2.252 276 D HA 0.685 5.329 4.640 0.007 0.000 0.245 276 D C -1.574 174.352 176.300 -0.623 0.000 1.009 276 D CA 0.491 54.236 54.000 -0.424 0.000 0.870 276 D CB 1.644 42.355 40.800 -0.149 0.000 1.251 276 D HN 0.410 nan 8.370 nan 0.000 0.460 277 Y N -0.246 120.015 120.300 -0.064 0.000 2.544 277 Y HA 0.124 4.678 4.550 0.007 0.000 0.342 277 Y C 0.526 176.376 175.900 -0.083 0.000 1.062 277 Y CA -0.806 57.251 58.100 -0.072 0.000 1.023 277 Y CB 1.533 39.947 38.460 -0.077 0.000 1.308 277 Y HN 0.160 nan 8.280 nan 0.000 0.457 278 D N 0.389 120.826 120.400 0.061 0.000 2.183 278 D HA 0.053 4.697 4.640 0.007 0.000 0.203 278 D C -0.464 175.799 176.300 -0.063 0.000 0.969 278 D CA 1.364 55.346 54.000 -0.029 0.000 0.842 278 D CB 0.506 41.252 40.800 -0.090 0.000 0.957 278 D HN 0.113 nan 8.370 nan 0.000 0.484 279 V N -0.039 119.823 119.914 -0.086 0.000 2.932 279 V HA 0.377 4.501 4.120 0.007 0.000 0.307 279 V C -1.483 174.508 176.094 -0.172 0.000 1.147 279 V CA -0.953 61.251 62.300 -0.160 0.000 0.951 279 V CB 2.802 34.430 31.823 -0.324 0.000 1.031 279 V HN -0.197 nan 8.190 nan 0.000 0.426 280 V N 6.931 126.750 119.914 -0.158 0.000 2.419 280 V HA 0.589 4.713 4.120 0.007 0.000 0.287 280 V C -0.436 175.568 176.094 -0.150 0.000 1.017 280 V CA -0.332 61.849 62.300 -0.198 0.000 0.844 280 V CB 1.419 33.130 31.823 -0.187 0.000 1.011 280 V HN 0.907 nan 8.190 nan 0.000 0.429 281 M N 7.165 126.684 119.600 -0.134 0.000 2.209 281 M HA 0.559 5.042 4.480 0.007 0.000 0.355 281 M C -1.446 174.772 176.300 -0.137 0.000 1.171 281 M CA -0.519 54.703 55.300 -0.128 0.000 1.069 281 M CB 1.221 33.771 32.600 -0.082 0.000 1.622 281 M HN 0.594 nan 8.290 nan 0.000 0.459 282 L N 4.827 125.946 121.223 -0.174 0.000 2.289 282 L HA 0.633 4.977 4.340 0.007 0.000 0.285 282 L C 0.066 176.824 176.870 -0.186 0.000 1.049 282 L CA -0.471 54.269 54.840 -0.167 0.000 0.804 282 L CB 1.535 43.464 42.059 -0.217 0.000 1.195 282 L HN 0.891 nan 8.230 nan 0.000 0.428 283 A N 3.498 126.238 122.820 -0.134 0.000 3.448 283 A HA 0.338 4.662 4.320 0.007 0.000 0.232 283 A C 0.608 178.137 177.584 -0.092 0.000 1.018 283 A CA -0.296 51.658 52.037 -0.138 0.000 0.996 283 A CB 0.017 18.936 19.000 -0.136 0.000 1.283 283 A HN 0.550 nan 8.150 nan 0.000 0.586 284 I N 0.044 120.575 120.570 -0.065 0.000 2.500 284 I HA 0.215 4.389 4.170 0.007 0.000 0.252 284 I C 1.311 177.429 176.117 0.002 0.000 1.142 284 I CA 1.423 62.720 61.300 -0.006 0.000 1.451 284 I CB -1.311 36.693 38.000 0.007 0.000 1.093 284 I HN 0.601 nan 8.210 nan 0.000 0.430 285 G N 0.532 109.317 108.800 -0.024 0.000 2.316 285 G HA2 0.342 4.305 3.960 0.007 0.000 0.296 285 G HA3 0.342 4.305 3.960 0.007 0.000 0.296 285 G C -1.042 173.860 174.900 0.004 0.000 1.399 285 G CA -1.023 44.079 45.100 0.003 0.000 0.833 285 G HN -0.009 nan 8.290 nan 0.000 0.565 286 R N -0.549 119.975 120.500 0.040 0.000 2.437 286 R HA 0.614 4.957 4.340 0.007 0.000 0.310 286 R C -0.936 175.428 176.300 0.107 0.000 0.955 286 R CA -0.708 55.434 56.100 0.070 0.000 0.851 286 R CB 2.409 32.754 30.300 0.074 0.000 1.161 286 R HN 0.366 nan 8.270 nan 0.000 0.446 287 V N 5.534 125.535 119.914 0.145 0.000 2.427 287 V HA 0.299 4.423 4.120 0.007 0.000 0.286 287 V C -2.172 174.016 176.094 0.156 0.000 1.034 287 V CA -2.703 59.684 62.300 0.145 0.000 0.893 287 V CB 1.969 33.887 31.823 0.159 0.000 0.982 287 V HN 0.595 nan 8.190 nan 0.000 0.452 288 P HA 0.015 nan 4.420 nan 0.000 0.260 288 P C -0.523 176.835 177.300 0.096 0.000 1.172 288 P CA 0.387 63.544 63.100 0.095 0.000 0.760 288 P CB 0.104 31.842 31.700 0.064 0.000 0.773 289 R N 2.987 123.544 120.500 0.095 0.000 3.701 289 R HA 0.121 4.465 4.340 0.007 0.000 0.210 289 R C 0.480 176.788 176.300 0.013 0.000 1.598 289 R CA 0.165 56.299 56.100 0.056 0.000 1.427 289 R CB -0.401 29.931 30.300 0.053 0.000 1.339 289 R HN 0.518 nan 8.270 nan 0.000 0.720 290 S N 0.008 115.717 115.700 0.015 0.000 2.559 290 S HA -0.016 4.458 4.470 0.007 0.000 0.226 290 S C 1.066 175.663 174.600 -0.005 0.000 1.030 290 S CA -0.495 57.706 58.200 0.002 0.000 0.956 290 S CB 0.501 63.706 63.200 0.008 0.000 0.900 290 S HN 0.361 nan 8.310 nan 0.000 0.510 291 Q N 2.536 122.334 119.800 -0.003 0.000 2.449 291 Q HA -0.025 4.319 4.340 0.007 0.000 0.214 291 Q C 1.327 177.317 176.000 -0.017 0.000 0.986 291 Q CA 1.804 57.603 55.803 -0.007 0.000 0.893 291 Q CB -0.814 27.922 28.738 -0.002 0.000 0.940 291 Q HN 0.860 nan 8.270 nan 0.000 0.477 292 T N -4.118 110.424 114.554 -0.020 0.000 3.145 292 T HA 0.320 4.674 4.350 0.007 0.000 0.281 292 T C 1.041 175.737 174.700 -0.007 0.000 1.003 292 T CA -0.319 61.771 62.100 -0.017 0.000 0.901 292 T CB 0.011 68.868 68.868 -0.017 0.000 1.112 292 T HN 0.086 nan 8.240 nan 0.000 0.535 293 L N 0.609 121.826 121.223 -0.011 0.000 2.492 293 L HA 0.181 4.525 4.340 0.007 0.000 0.223 293 L C 0.894 177.756 176.870 -0.015 0.000 1.132 293 L CA 0.371 55.204 54.840 -0.012 0.000 0.850 293 L CB -0.675 41.375 42.059 -0.016 0.000 0.966 293 L HN 0.398 nan 8.230 nan 0.000 0.454 294 Q N -0.555 119.236 119.800 -0.015 0.000 2.478 294 Q HA -0.219 4.125 4.340 0.007 0.000 0.286 294 Q C 1.123 177.113 176.000 -0.016 0.000 1.299 294 Q CA 0.107 55.900 55.803 -0.016 0.000 0.826 294 Q CB -1.926 26.802 28.738 -0.017 0.000 1.199 294 Q HN 0.525 nan 8.270 nan 0.000 0.451 295 L N 0.551 121.765 121.223 -0.016 0.000 2.127 295 L HA -0.230 4.114 4.340 0.007 0.000 0.211 295 L C 2.740 179.600 176.870 -0.017 0.000 1.089 295 L CA 1.917 56.747 54.840 -0.017 0.000 0.757 295 L CB -0.676 41.374 42.059 -0.015 0.000 0.899 295 L HN 0.480 nan 8.230 nan 0.000 0.434 296 E N 1.257 121.448 120.200 -0.014 0.000 2.110 296 E HA -0.256 4.098 4.350 0.007 0.000 0.193 296 E C 1.726 178.318 176.600 -0.014 0.000 0.988 296 E CA 1.294 57.686 56.400 -0.013 0.000 0.804 296 E CB -0.411 29.283 29.700 -0.011 0.000 0.745 296 E HN 0.432 nan 8.360 nan 0.000 0.458 297 K N 0.457 120.849 120.400 -0.014 0.000 2.218 297 K HA -0.061 4.263 4.320 0.007 0.000 0.205 297 K C 1.906 178.497 176.600 -0.016 0.000 1.046 297 K CA 1.466 57.745 56.287 -0.013 0.000 0.933 297 K CB -0.112 32.380 32.500 -0.013 0.000 0.728 297 K HN 0.288 nan 8.250 nan 0.000 0.454 298 A N -0.226 122.581 122.820 -0.022 0.000 2.303 298 A HA 0.268 4.592 4.320 0.007 0.000 0.217 298 A C 1.145 178.712 177.584 -0.029 0.000 1.205 298 A CA 0.682 52.701 52.037 -0.030 0.000 0.875 298 A CB 0.351 19.325 19.000 -0.042 0.000 0.910 298 A HN 0.332 nan 8.150 nan 0.000 0.501 299 G N -0.640 108.147 108.800 -0.023 0.000 2.171 299 G HA2 -0.147 3.817 3.960 0.007 0.000 0.238 299 G HA3 -0.147 3.817 3.960 0.007 0.000 0.238 299 G C -0.048 174.837 174.900 -0.024 0.000 1.039 299 G CA 0.061 45.148 45.100 -0.021 0.000 0.759 299 G HN 0.778 nan 8.290 nan 0.000 0.501 300 V N 0.726 120.625 119.914 -0.025 0.000 2.432 300 V HA 0.299 4.423 4.120 0.007 0.000 0.271 300 V C 0.925 177.007 176.094 -0.021 0.000 1.046 300 V CA -0.499 61.785 62.300 -0.027 0.000 0.945 300 V CB 1.632 33.438 31.823 -0.028 0.000 0.992 300 V HN 0.427 nan 8.190 nan 0.000 0.471 301 E N 3.295 123.482 120.200 -0.021 0.000 2.324 301 E HA 0.331 4.685 4.350 0.007 0.000 0.271 301 E C -0.863 175.730 176.600 -0.013 0.000 1.028 301 E CA -0.072 56.318 56.400 -0.015 0.000 0.890 301 E CB 1.491 31.181 29.700 -0.016 0.000 1.004 301 E HN 0.463 nan 8.360 nan 0.000 0.431 302 V N 2.435 122.345 119.914 -0.007 0.000 3.019 302 V HA 0.567 4.691 4.120 0.007 0.000 0.317 302 V C 0.273 176.368 176.094 0.001 0.000 1.094 302 V CA -0.482 61.816 62.300 -0.003 0.000 1.000 302 V CB 1.843 33.665 31.823 -0.000 0.000 1.060 302 V HN 0.854 nan 8.190 nan 0.000 0.443 303 A N 2.033 124.856 122.820 0.006 0.000 2.336 303 A HA 0.514 4.838 4.320 0.007 0.000 0.291 303 A C 0.968 178.559 177.584 0.013 0.000 1.266 303 A CA -0.185 51.857 52.037 0.008 0.000 0.891 303 A CB 0.232 19.238 19.000 0.010 0.000 1.366 303 A HN 0.843 nan 8.150 nan 0.000 0.507 304 K N 0.146 120.555 120.400 0.015 0.000 2.217 304 K HA -0.092 4.232 4.320 0.007 0.000 0.202 304 K C 0.914 177.529 176.600 0.025 0.000 1.051 304 K CA 1.496 57.794 56.287 0.018 0.000 0.952 304 K CB -0.040 32.471 32.500 0.018 0.000 0.736 304 K HN 0.735 nan 8.250 nan 0.000 0.453 305 N N -0.734 117.983 118.700 0.029 0.000 2.270 305 N HA 0.058 4.802 4.740 0.007 0.000 0.198 305 N C 0.738 176.272 175.510 0.041 0.000 1.117 305 N CA 0.733 53.806 53.050 0.038 0.000 0.845 305 N CB 0.734 39.247 38.487 0.043 0.000 0.980 305 N HN 0.166 nan 8.380 nan 0.000 0.486 306 G N -1.043 107.776 108.800 0.031 0.000 2.157 306 G HA2 -0.202 3.762 3.960 0.007 0.000 0.248 306 G HA3 -0.202 3.762 3.960 0.007 0.000 0.248 306 G C 0.170 175.087 174.900 0.028 0.000 0.979 306 G CA 0.066 45.184 45.100 0.030 0.000 0.650 306 G HN 0.807 nan 8.290 nan 0.000 0.529 307 A N 0.259 123.095 122.820 0.026 0.000 2.409 307 A HA 0.670 4.994 4.320 0.007 0.000 0.262 307 A C 0.657 178.247 177.584 0.010 0.000 1.113 307 A CA -0.204 51.845 52.037 0.021 0.000 0.790 307 A CB 0.239 19.250 19.000 0.018 0.000 1.046 307 A HN 0.738 nan 8.150 nan 0.000 0.496 308 I N 3.100 123.674 120.570 0.007 0.000 2.436 308 I HA 0.024 4.198 4.170 0.007 0.000 0.289 308 I C 0.572 176.685 176.117 -0.008 0.000 1.083 308 I CA 0.146 61.444 61.300 -0.002 0.000 1.372 308 I CB 0.547 38.544 38.000 -0.005 0.000 1.408 308 I HN 0.629 nan 8.210 nan 0.000 0.516 309 K N 6.202 126.595 120.400 -0.011 0.000 2.412 309 K HA 0.316 4.640 4.320 0.007 0.000 0.281 309 K C -0.541 176.047 176.600 -0.021 0.000 1.027 309 K CA -0.092 56.187 56.287 -0.014 0.000 0.989 309 K CB 0.856 33.348 32.500 -0.013 0.000 0.935 309 K HN 0.498 nan 8.250 nan 0.000 0.475 310 V N -0.631 119.273 119.914 -0.016 0.000 3.049 310 V HA 0.354 4.478 4.120 0.007 0.000 0.309 310 V C -0.692 175.408 176.094 0.010 0.000 1.148 310 V CA -1.332 60.959 62.300 -0.014 0.000 0.990 310 V CB 1.881 33.705 31.823 0.003 0.000 1.039 310 V HN 0.815 nan 8.190 nan 0.000 0.430 311 D N 2.484 122.901 120.400 0.028 0.000 2.411 311 D HA 0.504 5.148 4.640 0.007 0.000 0.251 311 D C 1.308 177.687 176.300 0.133 0.000 1.201 311 D CA -0.003 54.047 54.000 0.083 0.000 0.996 311 D CB 1.368 42.230 40.800 0.104 0.000 1.101 311 D HN 0.938 nan 8.370 nan 0.000 0.504 312 A N -0.565 122.347 122.820 0.153 0.000 2.139 312 A HA -0.204 4.120 4.320 0.007 0.000 0.221 312 A C 1.112 178.666 177.584 -0.050 0.000 1.159 312 A CA 1.154 53.224 52.037 0.054 0.000 0.662 312 A CB -1.034 17.955 19.000 -0.018 0.000 0.796 312 A HN 0.575 nan 8.150 nan 0.000 0.463 313 Y N -1.055 119.325 120.300 0.134 0.000 2.524 313 Y HA 0.299 4.853 4.550 0.007 0.000 0.266 313 Y C 1.242 177.330 175.900 0.314 0.000 1.180 313 Y CA -0.145 58.080 58.100 0.208 0.000 1.244 313 Y CB -0.167 38.425 38.460 0.221 0.000 1.125 313 Y HN 0.268 nan 8.280 nan 0.000 0.524 314 S N -0.355 115.529 115.700 0.308 0.000 3.361 314 S HA -0.246 4.228 4.470 0.007 0.000 0.288 314 S C 0.388 175.065 174.600 0.130 0.000 1.269 314 S CA 0.868 59.222 58.200 0.257 0.000 0.976 314 S CB -1.250 62.146 63.200 0.326 0.000 1.162 314 S HN 0.576 nan 8.310 nan 0.000 0.643 315 K N 2.272 122.602 120.400 -0.117 0.000 2.205 315 K HA 0.434 4.758 4.320 0.007 0.000 0.279 315 K C 0.957 177.353 176.600 -0.340 0.000 1.027 315 K CA 0.232 56.067 56.287 -0.753 0.000 0.932 315 K CB 0.769 32.806 32.500 -0.773 0.000 1.032 315 K HN 0.350 nan 8.250 nan 0.000 0.466 316 T N -0.040 114.317 114.554 -0.328 0.000 2.865 316 T HA 0.051 4.405 4.350 0.007 0.000 0.302 316 T C 1.311 175.931 174.700 -0.133 0.000 1.078 316 T CA -0.147 61.859 62.100 -0.157 0.000 0.942 316 T CB 0.338 69.142 68.868 -0.106 0.000 1.387 316 T HN 0.752 nan 8.240 nan 0.000 0.557 317 N N -0.343 118.308 118.700 -0.082 0.000 2.409 317 N HA -0.039 4.705 4.740 0.007 0.000 0.179 317 N C 0.264 175.736 175.510 -0.063 0.000 1.032 317 N CA 0.301 53.313 53.050 -0.062 0.000 0.898 317 N CB -0.657 37.806 38.487 -0.040 0.000 0.971 317 N HN 0.386 nan 8.380 nan 0.000 0.441 318 V N 2.931 122.804 119.914 -0.070 0.000 2.385 318 V HA 0.060 4.183 4.120 0.007 0.000 0.269 318 V C 0.670 176.722 176.094 -0.069 0.000 1.043 318 V CA -0.555 61.709 62.300 -0.060 0.000 0.906 318 V CB 1.326 33.111 31.823 -0.062 0.000 0.995 318 V HN 0.115 nan 8.190 nan 0.000 0.467 319 D N 3.742 124.115 120.400 -0.045 0.000 2.354 319 D HA -0.142 4.502 4.640 0.007 0.000 0.216 319 D C 1.362 177.716 176.300 0.090 0.000 0.970 319 D CA 1.231 55.223 54.000 -0.013 0.000 0.905 319 D CB 0.113 40.919 40.800 0.010 0.000 0.903 319 D HN 0.772 nan 8.370 nan 0.000 0.508 320 N N 0.412 119.144 118.700 0.054 0.000 2.203 320 N HA 0.012 4.756 4.740 0.007 0.000 0.207 320 N C 0.109 175.796 175.510 0.296 0.000 1.130 320 N CA -0.124 53.001 53.050 0.124 0.000 0.861 320 N CB 0.677 39.042 38.487 -0.202 0.000 1.005 320 N HN 0.129 nan 8.380 nan 0.000 0.507 321 I N 1.418 122.100 120.570 0.186 0.000 2.406 321 I HA 0.327 4.501 4.170 0.007 0.000 0.290 321 I C -1.037 175.149 176.117 0.115 0.000 0.999 321 I CA -0.836 60.570 61.300 0.177 0.000 1.124 321 I CB 1.037 39.047 38.000 0.016 0.000 1.289 321 I HN -0.147 nan 8.210 nan 0.000 0.441 322 Y N 4.118 124.456 120.300 0.065 0.000 2.562 322 Y HA 0.800 5.354 4.550 0.006 0.000 0.343 322 Y C 0.094 175.931 175.900 -0.104 0.000 1.025 322 Y CA -1.121 56.978 58.100 -0.000 0.000 1.082 322 Y CB 2.138 40.594 38.460 -0.007 0.000 1.264 322 Y HN 0.506 nan 8.280 nan 0.000 0.478 323 A N 2.824 125.671 122.820 0.046 0.000 2.408 323 A HA 0.799 5.123 4.320 0.007 0.000 0.295 323 A C -1.241 176.348 177.584 0.009 0.000 1.040 323 A CA -0.575 51.459 52.037 -0.005 0.000 0.707 323 A CB 0.528 19.526 19.000 -0.003 0.000 1.235 323 A HN 0.730 nan 8.150 nan 0.000 0.418 324 I N -0.126 120.434 120.570 -0.016 0.000 2.785 324 I HA 0.955 5.129 4.170 0.007 0.000 0.302 324 I C 0.424 176.559 176.117 0.031 0.000 1.069 324 I CA -0.089 61.222 61.300 0.019 0.000 1.045 324 I CB 2.197 40.195 38.000 -0.003 0.000 1.236 324 I HN 1.810 nan 8.210 nan 0.000 0.429 325 G N 4.036 112.871 108.800 0.060 0.000 2.545 325 G HA2 -0.228 3.736 3.960 0.007 0.000 0.216 325 G HA3 -0.228 3.736 3.960 0.007 0.000 0.216 325 G C -0.060 174.875 174.900 0.059 0.000 1.314 325 G CA 0.440 45.579 45.100 0.065 0.000 0.906 325 G HN 0.778 nan 8.290 nan 0.000 0.563 326 D N -0.599 119.843 120.400 0.070 0.000 2.133 326 D HA -0.077 4.567 4.640 0.007 0.000 0.195 326 D C 2.516 178.854 176.300 0.063 0.000 0.997 326 D CA 1.624 55.670 54.000 0.076 0.000 0.840 326 D CB -0.361 40.499 40.800 0.101 0.000 0.947 326 D HN 0.560 nan 8.370 nan 0.000 0.452 327 V N 0.811 120.758 119.914 0.056 0.000 2.688 327 V HA -0.217 3.907 4.120 0.007 0.000 0.256 327 V C 2.186 178.297 176.094 0.028 0.000 1.084 327 V CA 2.377 64.704 62.300 0.043 0.000 1.103 327 V CB -0.607 31.234 31.823 0.031 0.000 0.688 327 V HN 0.454 nan 8.190 nan 0.000 0.480 328 T N -4.055 110.512 114.554 0.021 0.000 3.065 328 T HA 0.019 4.373 4.350 0.007 0.000 0.252 328 T C 0.981 175.677 174.700 -0.006 0.000 1.099 328 T CA 0.607 62.708 62.100 0.003 0.000 1.063 328 T CB -0.194 68.671 68.868 -0.005 0.000 0.948 328 T HN 0.458 nan 8.240 nan 0.000 0.506 329 D N 0.997 121.403 120.400 0.009 0.000 2.705 329 D HA -0.155 4.489 4.640 0.007 0.000 0.240 329 D C 0.730 177.014 176.300 -0.026 0.000 1.137 329 D CA 0.443 54.450 54.000 0.011 0.000 0.677 329 D CB -1.009 39.804 40.800 0.022 0.000 1.049 329 D HN 0.609 nan 8.370 nan 0.000 0.427 330 R N -0.983 119.479 120.500 -0.064 0.000 1.921 330 R HA 0.377 4.721 4.340 0.007 0.000 0.190 330 R C 0.355 176.604 176.300 -0.086 0.000 1.595 330 R CA 0.402 56.405 56.100 -0.162 0.000 1.236 330 R CB 0.527 30.583 30.300 -0.407 0.000 1.010 330 R HN 0.038 nan 8.270 nan 0.000 0.482 331 V N 2.537 122.437 119.914 -0.023 0.000 2.380 331 V HA 0.282 4.406 4.120 0.007 0.000 0.286 331 V C -0.244 175.900 176.094 0.084 0.000 1.015 331 V CA -0.291 62.049 62.300 0.067 0.000 0.834 331 V CB 1.618 33.533 31.823 0.154 0.000 1.009 331 V HN 0.349 nan 8.190 nan 0.000 0.428 332 M N 6.794 126.444 119.600 0.082 0.000 3.436 332 M HA 0.434 4.918 4.480 0.007 0.000 0.240 332 M C -1.020 175.348 176.300 0.113 0.000 1.469 332 M CA 0.555 55.918 55.300 0.106 0.000 1.622 332 M CB -0.561 32.116 32.600 0.128 0.000 1.098 332 M HN 0.454 nan 8.290 nan 0.000 0.568 333 L N -0.818 120.461 121.223 0.093 0.000 2.466 333 L HA 0.345 4.688 4.340 0.007 0.000 0.258 333 L C 1.165 178.082 176.870 0.078 0.000 0.973 333 L CA -0.580 54.307 54.840 0.078 0.000 0.826 333 L CB 2.188 44.271 42.059 0.039 0.000 1.372 333 L HN 0.166 nan 8.230 nan 0.000 0.409 334 T N 0.737 115.337 114.554 0.076 0.000 2.737 334 T HA -0.080 4.274 4.350 0.007 0.000 0.269 334 T C -1.211 173.523 174.700 0.057 0.000 1.040 334 T CA 1.894 64.035 62.100 0.068 0.000 1.142 334 T CB -0.409 68.498 68.868 0.065 0.000 0.861 334 T HN 0.451 nan 8.240 nan 0.000 0.456 335 P HA 0.127 nan 4.420 nan 0.000 0.230 335 P C 1.452 178.772 177.300 0.034 0.000 1.168 335 P CA 0.257 63.379 63.100 0.037 0.000 0.793 335 P CB 0.019 31.735 31.700 0.026 0.000 0.851 336 V N 0.397 120.339 119.914 0.048 0.000 2.358 336 V HA -0.212 3.912 4.120 0.007 0.000 0.246 336 V C 2.417 178.560 176.094 0.082 0.000 1.047 336 V CA 2.228 64.563 62.300 0.059 0.000 1.035 336 V CB -1.654 30.246 31.823 0.129 0.000 0.658 336 V HN 0.093 nan 8.190 nan 0.000 0.452 337 A N -0.057 122.815 122.820 0.087 0.000 1.930 337 A HA -0.127 4.197 4.320 0.007 0.000 0.217 337 A C 2.181 179.810 177.584 0.075 0.000 1.175 337 A CA 1.683 53.772 52.037 0.086 0.000 0.627 337 A CB -0.472 18.574 19.000 0.077 0.000 0.815 337 A HN 0.508 nan 8.150 nan 0.000 0.443 338 I N -0.519 120.090 120.570 0.064 0.000 2.202 338 I HA -0.239 3.935 4.170 0.007 0.000 0.242 338 I C 2.420 178.577 176.117 0.068 0.000 1.091 338 I CA 1.665 63.004 61.300 0.065 0.000 1.368 338 I CB -0.500 37.533 38.000 0.054 0.000 1.058 338 I HN 0.409 nan 8.210 nan 0.000 0.410 339 N N 1.119 119.846 118.700 0.045 0.000 2.069 339 N HA -0.236 4.508 4.740 0.007 0.000 0.191 339 N C 1.758 177.298 175.510 0.050 0.000 1.031 339 N CA 1.622 54.688 53.050 0.027 0.000 0.852 339 N CB -0.013 38.460 38.487 -0.025 0.000 1.018 339 N HN 0.295 nan 8.380 nan 0.000 0.423 340 E N -1.140 119.101 120.200 0.067 0.000 2.118 340 E HA -0.123 4.231 4.350 0.007 0.000 0.195 340 E C 1.920 178.610 176.600 0.151 0.000 0.992 340 E CA 1.079 57.546 56.400 0.112 0.000 0.804 340 E CB -0.295 29.488 29.700 0.140 0.000 0.741 340 E HN 0.547 nan 8.360 nan 0.000 0.458 341 G N 0.803 109.683 108.800 0.134 0.000 2.430 341 G HA2 -0.113 3.851 3.960 0.007 0.000 0.216 341 G HA3 -0.113 3.851 3.960 0.007 0.000 0.216 341 G C 1.624 176.665 174.900 0.236 0.000 1.146 341 G CA 0.632 45.837 45.100 0.175 0.000 0.793 341 G HN 0.317 nan 8.290 nan 0.000 0.537 342 A N 1.248 124.168 122.820 0.166 0.000 1.872 342 A HA 0.387 4.711 4.320 0.007 0.000 0.214 342 A C 2.770 180.431 177.584 0.128 0.000 1.187 342 A CA 1.960 54.083 52.037 0.144 0.000 0.614 342 A CB -0.730 18.331 19.000 0.101 0.000 0.826 342 A HN 0.659 nan 8.150 nan 0.000 0.442 343 A N -1.096 121.794 122.820 0.117 0.000 1.969 343 A HA 0.001 4.325 4.320 0.007 0.000 0.218 343 A C 2.001 179.650 177.584 0.108 0.000 1.169 343 A CA 1.510 53.601 52.037 0.090 0.000 0.635 343 A CB -0.700 18.337 19.000 0.062 0.000 0.810 343 A HN 0.775 nan 8.150 nan 0.000 0.445 344 F N 0.867 120.822 119.950 0.008 0.000 2.146 344 F HA -0.138 4.393 4.527 0.006 0.000 0.298 344 F C 2.048 177.758 175.800 -0.150 0.000 1.096 344 F CA 1.934 59.890 58.000 -0.074 0.000 1.275 344 F CB -0.442 38.527 39.000 -0.052 0.000 1.008 344 F HN 0.017 nan 8.300 nan 0.000 0.480 345 V N 1.081 120.862 119.914 -0.221 0.000 2.261 345 V HA -0.314 3.810 4.120 0.007 0.000 0.246 345 V C 2.236 178.137 176.094 -0.321 0.000 1.047 345 V CA 2.185 64.320 62.300 -0.275 0.000 1.015 345 V CB -0.895 30.996 31.823 0.113 0.000 0.642 345 V HN 0.289 nan 8.190 nan 0.000 0.446 346 D N 0.352 120.669 120.400 -0.139 0.000 2.177 346 D HA -0.210 4.434 4.640 0.007 0.000 0.189 346 D C 2.263 178.423 176.300 -0.234 0.000 1.002 346 D CA 2.361 56.290 54.000 -0.118 0.000 0.845 346 D CB -0.721 40.065 40.800 -0.024 0.000 0.960 346 D HN 0.439 nan 8.370 nan 0.000 0.447 347 T N 0.385 114.796 114.554 -0.238 0.000 2.624 347 T HA -0.171 4.183 4.350 0.007 0.000 0.268 347 T C 2.059 176.461 174.700 -0.498 0.000 1.041 347 T CA 2.295 64.238 62.100 -0.262 0.000 1.159 347 T CB -0.393 68.398 68.868 -0.128 0.000 0.863 347 T HN 0.225 nan 8.240 nan 0.000 0.434 348 V N -1.787 117.578 119.914 -0.914 0.000 3.471 348 V HA 0.314 4.438 4.120 0.007 0.000 0.258 348 V C 1.363 176.630 176.094 -1.378 0.000 1.192 348 V CA 0.683 62.235 62.300 -1.246 0.000 1.116 348 V CB -0.478 30.185 31.823 -1.934 0.000 0.792 348 V HN 0.369 nan 8.190 nan 0.000 0.459 349 F N 0.624 120.183 119.950 -0.652 0.000 2.746 349 F HA 0.709 5.240 4.527 0.006 0.000 0.313 349 F C 1.953 177.347 175.800 -0.677 0.000 1.095 349 F CA 0.408 58.014 58.000 -0.658 0.000 1.224 349 F CB 0.365 38.885 39.000 -0.800 0.000 1.060 349 F HN 0.235 nan 8.300 nan 0.000 0.584 350 A N -0.621 121.950 122.820 -0.415 0.000 2.469 350 A HA 0.238 4.562 4.320 0.007 0.000 0.245 350 A C 0.825 178.329 177.584 -0.133 0.000 1.221 350 A CA 0.062 51.980 52.037 -0.198 0.000 0.946 350 A CB -0.632 18.329 19.000 -0.066 0.000 1.049 350 A HN 0.326 nan 8.150 nan 0.000 0.529 351 N N -0.265 118.315 118.700 -0.200 0.000 2.693 351 N HA -0.205 4.539 4.740 0.007 0.000 0.249 351 N C -0.082 175.374 175.510 -0.090 0.000 1.119 351 N CA 1.322 54.283 53.050 -0.148 0.000 0.717 351 N CB -0.925 37.501 38.487 -0.102 0.000 1.071 351 N HN 0.790 nan 8.380 nan 0.000 0.555 352 K N -0.447 119.906 120.400 -0.079 0.000 2.533 352 K HA 0.337 4.661 4.320 0.007 0.000 0.207 352 K C -2.891 173.713 176.600 0.007 0.000 1.052 352 K CA -1.734 54.539 56.287 -0.025 0.000 1.030 352 K CB 1.139 33.635 32.500 -0.005 0.000 1.522 352 K HN -0.094 nan 8.250 nan 0.000 0.543 353 P HA -0.057 nan 4.420 nan 0.000 0.260 353 P C -0.796 176.663 177.300 0.265 0.000 1.185 353 P CA 0.257 63.452 63.100 0.159 0.000 0.763 353 P CB 0.591 32.340 31.700 0.081 0.000 0.776 354 R N 2.222 122.863 120.500 0.235 0.000 2.854 354 R HA 0.773 5.117 4.340 0.007 0.000 0.271 354 R C -1.036 175.202 176.300 -0.102 0.000 0.994 354 R CA -1.003 55.140 56.100 0.071 0.000 0.945 354 R CB 2.666 32.986 30.300 0.034 0.000 1.194 354 R HN 0.514 nan 8.270 nan 0.000 0.476 355 A N 1.369 124.048 122.820 -0.235 0.000 2.381 355 A HA 0.380 4.704 4.320 0.007 0.000 0.299 355 A C -0.695 176.774 177.584 -0.192 0.000 1.049 355 A CA -0.552 51.274 52.037 -0.352 0.000 0.715 355 A CB 1.590 20.224 19.000 -0.611 0.000 1.222 355 A HN 0.572 nan 8.150 nan 0.000 0.428 356 T N 2.213 116.668 114.554 -0.165 0.000 2.817 356 T HA 0.125 4.479 4.350 0.007 0.000 0.295 356 T C -0.071 174.369 174.700 -0.433 0.000 0.958 356 T CA 0.726 62.652 62.100 -0.291 0.000 1.157 356 T CB 0.087 68.745 68.868 -0.350 0.000 0.898 356 T HN 0.611 nan 8.240 nan 0.000 0.536 357 D N 2.222 122.433 120.400 -0.314 0.000 2.352 357 D HA 0.055 4.699 4.640 0.007 0.000 0.245 357 D C 0.356 176.483 176.300 -0.289 0.000 1.224 357 D CA -0.250 53.619 54.000 -0.218 0.000 0.879 357 D CB 0.410 41.138 40.800 -0.119 0.000 1.057 357 D HN 0.567 nan 8.370 nan 0.000 0.491 358 H N 1.466 120.517 119.070 -0.032 0.000 2.567 358 H HA 0.193 4.753 4.556 0.007 0.000 0.294 358 H C 0.375 175.678 175.328 -0.041 0.000 1.050 358 H CA 0.005 56.036 56.048 -0.029 0.000 1.168 358 H CB 0.224 29.976 29.762 -0.018 0.000 1.422 358 H HN 0.299 nan 8.280 nan 0.000 0.562 359 T N -2.680 111.874 114.554 -0.001 0.000 2.926 359 T HA 0.260 4.614 4.350 0.007 0.000 0.289 359 T C 0.199 174.851 174.700 -0.079 0.000 1.054 359 T CA -1.191 60.883 62.100 -0.043 0.000 1.015 359 T CB 1.884 70.725 68.868 -0.045 0.000 1.167 359 T HN 0.069 nan 8.240 nan 0.000 0.526 360 K N -0.338 119.988 120.400 -0.124 0.000 3.020 360 K HA -0.116 4.208 4.320 0.007 0.000 0.266 360 K C -0.192 176.351 176.600 -0.095 0.000 1.067 360 K CA 0.461 56.673 56.287 -0.125 0.000 0.780 360 K CB -2.710 29.732 32.500 -0.097 0.000 1.220 360 K HN 0.625 nan 8.250 nan 0.000 0.483 361 V N 0.704 120.567 119.914 -0.085 0.000 2.461 361 V HA 0.440 4.564 4.120 0.007 0.000 0.275 361 V C 1.046 177.096 176.094 -0.074 0.000 1.047 361 V CA -0.217 62.045 62.300 -0.064 0.000 0.955 361 V CB 1.446 33.248 31.823 -0.035 0.000 0.988 361 V HN 0.377 nan 8.190 nan 0.000 0.471 362 A N 4.664 127.447 122.820 -0.062 0.000 2.279 362 A HA 0.855 5.179 4.320 0.007 0.000 0.303 362 A C 0.046 177.599 177.584 -0.052 0.000 1.108 362 A CA -0.137 51.861 52.037 -0.064 0.000 0.830 362 A CB 1.003 19.972 19.000 -0.052 0.000 1.106 362 A HN 1.526 nan 8.150 nan 0.000 0.493 363 C N -1.079 118.187 119.300 -0.057 0.000 3.285 363 C HA 0.915 5.379 4.460 0.007 0.000 0.325 363 C C -0.236 174.710 174.990 -0.073 0.000 1.304 363 C CA -0.110 58.873 59.018 -0.059 0.000 1.319 363 C CB 0.818 28.514 27.740 -0.073 0.000 1.640 363 C HN 1.886 nan 8.230 nan 0.000 0.477 364 A N 1.169 123.898 122.820 -0.151 0.000 2.380 364 A HA 0.882 5.206 4.320 0.007 0.000 0.315 364 A C -1.048 176.285 177.584 -0.419 0.000 1.101 364 A CA -0.570 51.254 52.037 -0.356 0.000 0.771 364 A CB 1.476 20.069 19.000 -0.678 0.000 1.287 364 A HN 1.665 nan 8.150 nan 0.000 0.436 365 V N 1.845 121.494 119.914 -0.442 0.000 2.350 365 V HA 0.272 4.396 4.120 0.007 0.000 0.285 365 V C -0.862 174.980 176.094 -0.419 0.000 1.014 365 V CA -0.066 62.051 62.300 -0.306 0.000 0.831 365 V CB 0.625 32.283 31.823 -0.276 0.000 1.000 365 V HN 0.753 nan 8.190 nan 0.000 0.433 366 F N 3.348 123.279 119.950 -0.031 0.000 2.783 366 F HA 0.174 4.706 4.527 0.007 0.000 0.338 366 F C 1.541 177.301 175.800 -0.068 0.000 1.178 366 F CA -0.120 57.852 58.000 -0.047 0.000 1.343 366 F CB -0.226 38.747 39.000 -0.044 0.000 1.496 366 F HN 0.570 nan 8.300 nan 0.000 0.583 367 S N -0.136 115.546 115.700 -0.031 0.000 2.661 367 S HA 0.657 5.131 4.470 0.007 0.000 0.265 367 S C -0.245 174.335 174.600 -0.033 0.000 1.225 367 S CA -0.690 57.483 58.200 -0.045 0.000 0.986 367 S CB 1.448 64.591 63.200 -0.094 0.000 1.008 367 S HN 0.223 nan 8.310 nan 0.000 0.565 368 I N 2.214 122.767 120.570 -0.029 0.000 2.448 368 I HA 0.357 4.531 4.170 0.007 0.000 0.281 368 I C -2.328 173.786 176.117 -0.004 0.000 1.027 368 I CA -2.134 59.158 61.300 -0.013 0.000 1.111 368 I CB 2.004 40.003 38.000 -0.001 0.000 1.236 368 I HN 0.556 nan 8.210 nan 0.000 0.452 369 P HA 0.367 nan 4.420 nan 0.000 0.281 369 P C -2.779 174.475 177.300 -0.077 0.000 1.249 369 P CA -1.736 61.341 63.100 -0.039 0.000 0.810 369 P CB 0.864 32.533 31.700 -0.051 0.000 1.008 370 P HA 0.320 nan 4.420 nan 0.000 0.276 370 P C -0.670 176.514 177.300 -0.193 0.000 1.252 370 P CA -0.162 62.847 63.100 -0.151 0.000 0.802 370 P CB 0.958 32.574 31.700 -0.141 0.000 1.035 371 M N 0.274 119.733 119.600 -0.235 0.000 2.591 371 M HA 0.639 5.123 4.480 0.007 0.000 0.306 371 M C 0.093 176.288 176.300 -0.175 0.000 1.190 371 M CA -0.445 54.745 55.300 -0.185 0.000 0.889 371 M CB 2.868 35.381 32.600 -0.144 0.000 1.728 371 M HN 0.380 nan 8.290 nan 0.000 0.458 372 G N 1.220 109.964 108.800 -0.094 0.000 2.707 372 G HA2 0.714 4.678 3.960 0.007 0.000 0.299 372 G HA3 0.714 4.678 3.960 0.007 0.000 0.299 372 G C -1.351 173.549 174.900 0.000 0.000 1.442 372 G CA -0.608 44.453 45.100 -0.064 0.000 1.009 372 G HN 0.763 nan 8.290 nan 0.000 0.515 373 V N -1.445 118.476 119.914 0.013 0.000 3.167 373 V HA 0.931 5.055 4.120 0.007 0.000 0.310 373 V C -0.560 175.469 176.094 -0.109 0.000 1.207 373 V CA -1.353 60.942 62.300 -0.010 0.000 1.059 373 V CB 1.567 33.487 31.823 0.162 0.000 1.079 373 V HN 1.564 nan 8.190 nan 0.000 0.446 374 C N 0.947 120.112 119.300 -0.226 0.000 3.259 374 C HA 0.718 5.182 4.460 0.007 0.000 0.451 374 C C 0.240 175.070 174.990 -0.267 0.000 0.923 374 C CA 1.028 59.927 59.018 -0.198 0.000 1.168 374 C CB 0.249 27.905 27.740 -0.139 0.000 1.590 374 C HN 3.132 nan 8.230 nan 0.000 0.644 375 G N 4.097 112.765 108.800 -0.220 0.000 2.627 375 G HA2 0.010 3.974 3.960 0.007 0.000 0.214 375 G HA3 0.010 3.974 3.960 0.007 0.000 0.214 375 G C -1.070 173.745 174.900 -0.142 0.000 1.331 375 G CA -0.145 44.801 45.100 -0.257 0.000 0.891 375 G HN 1.409 nan 8.290 nan 0.000 0.539 376 Y N -0.839 119.470 120.300 0.015 0.000 2.497 376 Y HA 0.427 4.979 4.550 0.004 0.000 0.334 376 Y C 1.293 177.309 175.900 0.194 0.000 1.199 376 Y CA -0.135 58.011 58.100 0.075 0.000 1.425 376 Y CB 1.076 39.571 38.460 0.059 0.000 1.291 376 Y HN 0.440 nan 8.280 nan 0.000 0.562 377 V N 4.204 124.301 119.914 0.305 0.000 2.383 377 V HA 0.054 4.177 4.120 0.007 0.000 0.275 377 V C 1.107 177.233 176.094 0.053 0.000 1.036 377 V CA -0.270 62.088 62.300 0.097 0.000 0.889 377 V CB 1.014 32.834 31.823 -0.005 0.000 0.985 377 V HN 1.002 nan 8.190 nan 0.000 0.459 378 E N 3.568 123.781 120.200 0.021 0.000 2.627 378 E HA -0.399 3.955 4.350 0.007 0.000 0.249 378 E C 1.619 178.078 176.600 -0.234 0.000 1.012 378 E CA 3.096 59.460 56.400 -0.060 0.000 1.272 378 E CB 0.027 29.724 29.700 -0.005 0.000 1.200 378 E HN 0.955 nan 8.360 nan 0.000 0.495 379 E N 0.323 120.395 120.200 -0.214 0.000 2.110 379 E HA -0.184 4.170 4.350 0.007 0.000 0.193 379 E C 1.846 178.347 176.600 -0.165 0.000 0.988 379 E CA 1.569 57.829 56.400 -0.233 0.000 0.804 379 E CB -0.139 29.487 29.700 -0.123 0.000 0.745 379 E HN 0.411 nan 8.360 nan 0.000 0.458 380 D N 0.631 120.972 120.400 -0.099 0.000 2.117 380 D HA -0.103 4.541 4.640 0.007 0.000 0.198 380 D C 1.961 178.113 176.300 -0.245 0.000 0.982 380 D CA 1.486 55.420 54.000 -0.110 0.000 0.828 380 D CB -0.462 40.340 40.800 0.003 0.000 0.967 380 D HN 0.226 nan 8.370 nan 0.000 0.464 381 A N 1.469 124.126 122.820 -0.271 0.000 1.851 381 A HA -0.130 4.194 4.320 0.007 0.000 0.216 381 A C 2.373 179.926 177.584 -0.052 0.000 1.195 381 A CA 2.682 54.571 52.037 -0.246 0.000 0.622 381 A CB -1.022 17.907 19.000 -0.118 0.000 0.831 381 A HN 0.240 nan 8.150 nan 0.000 0.444 382 A N -0.588 122.145 122.820 -0.144 0.000 1.986 382 A HA -0.194 4.130 4.320 0.007 0.000 0.220 382 A C 1.986 179.535 177.584 -0.060 0.000 1.171 382 A CA 1.934 53.904 52.037 -0.112 0.000 0.640 382 A CB -0.428 18.326 19.000 -0.410 0.000 0.811 382 A HN 0.563 nan 8.150 nan 0.000 0.451 383 K N -1.565 118.771 120.400 -0.106 0.000 2.444 383 K HA 0.077 4.401 4.320 0.007 0.000 0.193 383 K C 1.442 177.969 176.600 -0.121 0.000 1.024 383 K CA 0.864 57.098 56.287 -0.088 0.000 1.077 383 K CB 0.152 32.599 32.500 -0.088 0.000 0.833 383 K HN 0.422 nan 8.250 nan 0.000 0.517 384 K N -0.742 119.562 120.400 -0.160 0.000 2.511 384 K HA 0.129 4.453 4.320 0.007 0.000 0.209 384 K C -0.716 175.574 176.600 -0.517 0.000 1.301 384 K CA 0.072 56.152 56.287 -0.345 0.000 0.967 384 K CB 0.631 32.836 32.500 -0.492 0.000 1.109 384 K HN -0.106 nan 8.250 nan 0.000 0.561 385 Y N 0.312 120.565 120.300 -0.080 0.000 2.468 385 Y HA 0.210 4.764 4.550 0.007 0.000 0.342 385 Y C 0.582 176.495 175.900 0.023 0.000 1.021 385 Y CA -0.961 57.129 58.100 -0.016 0.000 1.079 385 Y CB 1.923 40.383 38.460 0.001 0.000 1.226 385 Y HN -0.072 nan 8.280 nan 0.000 0.460 386 D N 0.684 121.189 120.400 0.175 0.000 2.117 386 D HA -0.123 4.521 4.640 0.007 0.000 0.197 386 D C -0.197 176.205 176.300 0.170 0.000 0.987 386 D CA 1.500 55.578 54.000 0.130 0.000 0.829 386 D CB 0.353 41.213 40.800 0.099 0.000 0.961 386 D HN 0.650 nan 8.370 nan 0.000 0.460 387 Q N -0.188 119.742 119.800 0.216 0.000 2.263 387 Q HA 0.480 4.824 4.340 0.007 0.000 0.266 387 Q C -1.149 175.033 176.000 0.302 0.000 1.002 387 Q CA -0.892 55.057 55.803 0.243 0.000 0.790 387 Q CB 2.242 31.099 28.738 0.199 0.000 1.272 387 Q HN 0.015 nan 8.270 nan 0.000 0.435 388 V N -0.605 119.504 119.914 0.326 0.000 3.001 388 V HA 1.034 5.158 4.120 0.007 0.000 0.314 388 V C -1.084 175.183 176.094 0.289 0.000 1.099 388 V CA -0.471 62.001 62.300 0.287 0.000 0.989 388 V CB 1.654 33.602 31.823 0.207 0.000 1.040 388 V HN 1.008 nan 8.190 nan 0.000 0.434 389 A N 2.860 125.761 122.820 0.134 0.000 2.365 389 A HA 0.898 5.222 4.320 0.007 0.000 0.318 389 A C -0.917 176.470 177.584 -0.327 0.000 1.091 389 A CA -0.684 51.168 52.037 -0.307 0.000 0.763 389 A CB 2.016 20.851 19.000 -0.275 0.000 1.248 389 A HN 1.553 nan 8.150 nan 0.000 0.442 390 V N 2.794 122.290 119.914 -0.695 0.000 2.380 390 V HA 0.324 4.448 4.120 0.007 0.000 0.286 390 V C -1.448 174.280 176.094 -0.611 0.000 1.015 390 V CA -0.403 61.571 62.300 -0.544 0.000 0.834 390 V CB 0.420 31.764 31.823 -0.799 0.000 1.009 390 V HN 0.732 nan 8.190 nan 0.000 0.428 391 Y N 2.545 122.681 120.300 -0.273 0.000 2.313 391 Y HA 0.651 5.203 4.550 0.004 0.000 0.332 391 Y C 0.422 176.264 175.900 -0.097 0.000 1.071 391 Y CA -0.606 57.391 58.100 -0.172 0.000 1.169 391 Y CB 1.256 39.661 38.460 -0.091 0.000 1.192 391 Y HN 0.684 nan 8.280 nan 0.000 0.487 392 E N 1.259 121.507 120.200 0.080 0.000 2.343 392 E HA 0.711 5.065 4.350 0.007 0.000 0.270 392 E C -1.493 175.187 176.600 0.134 0.000 0.895 392 E CA -0.696 55.762 56.400 0.096 0.000 0.767 392 E CB 1.837 31.578 29.700 0.069 0.000 1.248 392 E HN 0.517 nan 8.360 nan 0.000 0.440 393 S N 1.883 117.682 115.700 0.165 0.000 2.535 393 S HA 0.557 5.031 4.470 0.007 0.000 0.272 393 S C -1.912 172.840 174.600 0.254 0.000 1.149 393 S CA -0.462 57.867 58.200 0.214 0.000 0.888 393 S CB 1.685 65.031 63.200 0.243 0.000 1.110 393 S HN 0.427 nan 8.310 nan 0.000 0.463 394 S N 3.223 119.089 115.700 0.277 0.000 2.536 394 S HA 0.904 5.378 4.470 0.007 0.000 0.271 394 S C -1.578 173.225 174.600 0.339 0.000 1.134 394 S CA -0.656 57.678 58.200 0.223 0.000 0.897 394 S CB 0.827 64.095 63.200 0.113 0.000 1.094 394 S HN 1.352 nan 8.310 nan 0.000 0.473 395 F N -0.216 119.823 119.950 0.148 0.000 2.703 395 F HA 0.647 5.178 4.527 0.006 0.000 0.308 395 F C -0.920 174.964 175.800 0.141 0.000 1.126 395 F CA -0.807 57.267 58.000 0.124 0.000 0.959 395 F CB 0.981 40.048 39.000 0.111 0.000 1.297 395 F HN 0.347 nan 8.300 nan 0.000 0.441 396 T N 3.261 117.945 114.554 0.216 0.000 2.767 396 T HA 0.469 4.823 4.350 0.007 0.000 0.288 396 T C -2.637 172.238 174.700 0.292 0.000 0.963 396 T CA -1.092 61.091 62.100 0.137 0.000 1.019 396 T CB 1.084 70.025 68.868 0.122 0.000 0.923 396 T HN 0.362 nan 8.240 nan 0.000 0.468 397 P HA 0.094 nan 4.420 nan 0.000 0.264 397 P C 1.076 178.446 177.300 0.116 0.000 1.183 397 P CA -0.190 63.044 63.100 0.224 0.000 0.763 397 P CB 0.542 32.282 31.700 0.066 0.000 0.807 398 L N 2.951 124.231 121.223 0.095 0.000 2.079 398 L HA -0.213 4.131 4.340 0.007 0.000 0.210 398 L C 2.114 179.008 176.870 0.040 0.000 1.081 398 L CA 1.820 56.697 54.840 0.062 0.000 0.752 398 L CB -0.358 41.726 42.059 0.042 0.000 0.896 398 L HN 0.524 nan 8.230 nan 0.000 0.433 399 M N -2.191 117.409 119.600 0.000 0.000 2.202 399 M HA -0.222 4.261 4.480 0.007 0.000 0.262 399 M C 1.676 178.001 176.300 0.041 0.000 1.063 399 M CA 1.700 57.049 55.300 0.082 0.000 1.097 399 M CB -0.822 31.786 32.600 0.013 0.000 1.382 399 M HN 0.126 nan 8.290 nan 0.000 0.413 400 H N 1.003 120.136 119.070 0.106 0.000 2.559 400 H HA 0.142 4.702 4.556 0.006 0.000 0.273 400 H C 1.354 176.688 175.328 0.011 0.000 1.000 400 H CA 0.668 56.738 56.048 0.036 0.000 1.195 400 H CB -0.483 29.257 29.762 -0.036 0.000 1.368 400 H HN 0.614 nan 8.280 nan 0.000 0.592 401 N N 0.267 119.025 118.700 0.095 0.000 2.251 401 N HA -0.022 4.722 4.740 0.007 0.000 0.181 401 N C 1.959 177.466 175.510 -0.004 0.000 1.019 401 N CA 0.429 53.508 53.050 0.049 0.000 0.862 401 N CB 0.353 38.861 38.487 0.036 0.000 0.992 401 N HN 0.323 nan 8.380 nan 0.000 0.429 402 I N 1.028 121.561 120.570 -0.061 0.000 2.353 402 I HA -0.189 3.985 4.170 0.007 0.000 0.248 402 I C 2.567 178.557 176.117 -0.211 0.000 1.119 402 I CA 0.776 61.939 61.300 -0.227 0.000 1.417 402 I CB -0.341 37.371 38.000 -0.480 0.000 1.078 402 I HN 0.130 nan 8.210 nan 0.000 0.421 403 S N 0.629 116.324 115.700 -0.008 0.000 2.368 403 S HA -0.056 4.417 4.470 0.007 0.000 0.224 403 S C 1.839 176.510 174.600 0.118 0.000 1.029 403 S CA 1.377 59.685 58.200 0.180 0.000 0.988 403 S CB -0.083 63.376 63.200 0.432 0.000 0.838 403 S HN 0.604 nan 8.310 nan 0.000 0.462 404 G N -0.153 108.700 108.800 0.088 0.000 2.211 404 G HA2 -0.181 3.783 3.960 0.007 0.000 0.201 404 G HA3 -0.181 3.783 3.960 0.007 0.000 0.201 404 G C 0.398 175.326 174.900 0.047 0.000 0.997 404 G CA 0.131 45.270 45.100 0.064 0.000 0.652 404 G HN 0.797 nan 8.290 nan 0.000 0.500 405 S N 2.152 117.823 115.700 -0.048 0.000 3.266 405 S HA 0.351 4.824 4.470 0.007 0.000 0.209 405 S C 1.668 175.967 174.600 -0.502 0.000 1.409 405 S CA 0.659 58.609 58.200 -0.417 0.000 1.179 405 S CB 0.388 63.155 63.200 -0.722 0.000 1.218 405 S HN 0.921 nan 8.310 nan 0.000 0.514 406 T N -0.918 113.559 114.554 -0.130 0.000 3.077 406 T HA -0.186 4.168 4.350 0.007 0.000 0.269 406 T C 1.411 176.093 174.700 -0.030 0.000 1.146 406 T CA 0.769 62.851 62.100 -0.031 0.000 1.091 406 T CB -0.841 68.058 68.868 0.053 0.000 0.892 406 T HN 0.743 nan 8.240 nan 0.000 0.533 407 Y N 0.614 120.894 120.300 -0.034 0.000 2.523 407 Y HA 0.451 5.005 4.550 0.007 0.000 0.279 407 Y C 0.933 176.791 175.900 -0.070 0.000 1.139 407 Y CA -1.038 57.037 58.100 -0.042 0.000 1.296 407 Y CB -0.263 38.168 38.460 -0.047 0.000 1.045 407 Y HN 0.031 nan 8.280 nan 0.000 0.538 408 K N 2.860 122.933 120.400 -0.544 0.000 2.243 408 K HA 0.111 4.435 4.320 0.007 0.000 0.232 408 K C -0.448 176.064 176.600 -0.146 0.000 1.237 408 K CA 0.142 56.181 56.287 -0.414 0.000 1.161 408 K CB -0.028 31.989 32.500 -0.804 0.000 1.505 408 K HN 0.306 nan 8.250 nan 0.000 0.271 409 K N 1.452 121.796 120.400 -0.092 0.000 2.249 409 K HA 0.149 4.473 4.320 0.007 0.000 0.280 409 K C -0.338 176.150 176.600 -0.186 0.000 1.033 409 K CA -0.449 55.772 56.287 -0.111 0.000 0.946 409 K CB 0.623 33.083 32.500 -0.067 0.000 1.005 409 K HN 0.155 nan 8.250 nan 0.000 0.469 410 F N 3.153 122.778 119.950 -0.542 0.000 2.379 410 F HA 0.412 4.942 4.527 0.005 0.000 0.332 410 F C -0.171 175.363 175.800 -0.445 0.000 1.096 410 F CA -0.456 57.199 58.000 -0.575 0.000 1.105 410 F CB 1.005 39.436 39.000 -0.948 0.000 1.189 410 F HN 0.427 nan 8.300 nan 0.000 0.515 411 M N 6.261 125.578 119.600 -0.472 0.000 2.284 411 M HA 0.564 5.048 4.480 0.007 0.000 0.281 411 M C -2.289 173.976 176.300 -0.057 0.000 1.083 411 M CA -0.452 54.775 55.300 -0.123 0.000 0.965 411 M CB 1.624 34.139 32.600 -0.142 0.000 1.717 411 M HN 0.288 nan 8.290 nan 0.000 0.479 412 V N 4.672 124.691 119.914 0.174 0.000 2.540 412 V HA 0.719 4.843 4.120 0.007 0.000 0.302 412 V C -0.579 175.608 176.094 0.156 0.000 1.035 412 V CA -0.722 61.693 62.300 0.192 0.000 0.873 412 V CB 1.917 33.922 31.823 0.304 0.000 0.992 412 V HN 0.853 nan 8.190 nan 0.000 0.428 413 R N 4.729 125.316 120.500 0.146 0.000 2.628 413 R HA 0.697 5.041 4.340 0.007 0.000 0.288 413 R C -1.559 174.832 176.300 0.152 0.000 0.980 413 R CA -0.667 55.519 56.100 0.143 0.000 0.891 413 R CB 2.813 33.192 30.300 0.132 0.000 1.188 413 R HN 0.578 nan 8.270 nan 0.000 0.450 414 I N 3.021 123.659 120.570 0.112 0.000 2.478 414 I HA 0.276 4.450 4.170 0.007 0.000 0.287 414 I C -0.339 175.830 176.117 0.086 0.000 1.042 414 I CA -1.060 60.259 61.300 0.032 0.000 1.067 414 I CB 2.369 40.290 38.000 -0.133 0.000 1.233 414 I HN 0.209 nan 8.210 nan 0.000 0.431 415 V N 5.291 125.242 119.914 0.062 0.000 2.407 415 V HA 0.490 4.614 4.120 0.007 0.000 0.278 415 V C 0.414 176.516 176.094 0.013 0.000 1.037 415 V CA -0.258 62.085 62.300 0.071 0.000 0.900 415 V CB 1.515 33.411 31.823 0.122 0.000 0.983 415 V HN 0.896 nan 8.190 nan 0.000 0.459 416 T N 0.694 115.277 114.554 0.049 0.000 2.916 416 T HA 0.449 4.803 4.350 0.007 0.000 0.292 416 T C -0.470 174.224 174.700 -0.009 0.000 1.064 416 T CA -0.902 61.200 62.100 0.004 0.000 1.011 416 T CB 1.838 70.763 68.868 0.096 0.000 1.152 416 T HN 0.448 nan 8.240 nan 0.000 0.510 417 N N 0.351 118.995 118.700 -0.095 0.000 2.406 417 N HA 0.095 4.839 4.740 0.007 0.000 0.251 417 N C 0.983 176.534 175.510 0.068 0.000 1.069 417 N CA -0.133 52.856 53.050 -0.102 0.000 0.947 417 N CB 0.117 38.487 38.487 -0.194 0.000 1.111 417 N HN 0.830 nan 8.380 nan 0.000 0.497 418 H N 3.313 122.444 119.070 0.101 0.000 2.422 418 H HA -0.156 4.411 4.556 0.018 0.000 0.298 418 H C 1.338 176.737 175.328 0.119 0.000 1.098 418 H CA 1.604 57.748 56.048 0.160 0.000 1.315 418 H CB 0.511 30.427 29.762 0.256 0.000 1.382 418 H HN 0.737 nan 8.280 nan 0.000 0.523 419 A N 1.316 124.155 122.820 0.033 0.000 1.851 419 A HA -0.218 4.106 4.320 0.007 0.000 0.216 419 A C 2.021 179.573 177.584 -0.054 0.000 1.195 419 A CA 2.188 54.223 52.037 -0.003 0.000 0.622 419 A CB -0.417 18.621 19.000 0.063 0.000 0.831 419 A HN 0.677 nan 8.150 nan 0.000 0.444 420 D N -3.358 117.025 120.400 -0.028 0.000 2.389 420 D HA 0.291 4.935 4.640 0.007 0.000 0.206 420 D C 1.180 177.452 176.300 -0.047 0.000 1.055 420 D CA 1.066 55.048 54.000 -0.029 0.000 0.856 420 D CB -0.472 40.328 40.800 0.001 0.000 0.957 420 D HN 1.034 nan 8.370 nan 0.000 0.509 421 G N 0.737 109.502 108.800 -0.058 0.000 2.143 421 G HA2 -0.316 3.648 3.960 0.007 0.000 0.249 421 G HA3 -0.316 3.648 3.960 0.007 0.000 0.249 421 G C -0.063 174.798 174.900 -0.065 0.000 0.981 421 G CA 0.191 45.263 45.100 -0.047 0.000 0.665 421 G HN 0.553 nan 8.290 nan 0.000 0.528 422 E N 0.624 120.788 120.200 -0.061 0.000 2.366 422 E HA 0.332 4.686 4.350 0.007 0.000 0.266 422 E C 0.547 177.083 176.600 -0.107 0.000 1.015 422 E CA -0.447 55.910 56.400 -0.071 0.000 0.906 422 E CB 0.664 30.335 29.700 -0.048 0.000 0.979 422 E HN 0.118 nan 8.360 nan 0.000 0.443 423 V N 6.963 126.796 119.914 -0.135 0.000 2.446 423 V HA -0.084 4.040 4.120 0.007 0.000 0.276 423 V C 1.113 177.129 176.094 -0.129 0.000 1.030 423 V CA -0.041 62.141 62.300 -0.197 0.000 1.033 423 V CB 0.781 32.403 31.823 -0.336 0.000 0.993 423 V HN 0.725 nan 8.190 nan 0.000 0.477 424 L N 4.555 125.718 121.223 -0.099 0.000 2.249 424 L HA 0.422 4.766 4.340 0.007 0.000 0.207 424 L C 1.108 177.945 176.870 -0.056 0.000 1.090 424 L CA 1.049 55.878 54.840 -0.018 0.000 0.802 424 L CB -0.762 41.364 42.059 0.111 0.000 0.947 424 L HN 0.802 nan 8.230 nan 0.000 0.453 425 G N -1.535 107.212 108.800 -0.089 0.000 2.702 425 G HA2 0.532 4.496 3.960 0.007 0.000 0.296 425 G HA3 0.532 4.496 3.960 0.007 0.000 0.296 425 G C -2.040 172.667 174.900 -0.322 0.000 1.463 425 G CA -0.347 44.628 45.100 -0.207 0.000 0.890 425 G HN -0.271 nan 8.290 nan 0.000 0.534 426 V N 2.936 122.564 119.914 -0.477 0.000 2.531 426 V HA 0.600 4.724 4.120 0.007 0.000 0.301 426 V C -0.909 174.879 176.094 -0.511 0.000 1.034 426 V CA -0.850 61.254 62.300 -0.327 0.000 0.865 426 V CB 1.699 33.459 31.823 -0.105 0.000 0.995 426 V HN 0.793 nan 8.190 nan 0.000 0.424 427 H N 5.340 124.420 119.070 0.017 0.000 2.689 427 H HA 0.615 5.175 4.556 0.007 0.000 0.346 427 H C -0.861 174.466 175.328 -0.001 0.000 1.037 427 H CA -0.524 55.533 56.048 0.015 0.000 1.234 427 H CB 2.133 31.910 29.762 0.025 0.000 1.572 427 H HN 0.486 nan 8.280 nan 0.000 0.524 428 M N 3.044 122.677 119.600 0.055 0.000 2.465 428 M HA 0.305 4.789 4.480 0.007 0.000 0.316 428 M C -1.159 175.001 176.300 -0.234 0.000 1.121 428 M CA -1.103 54.133 55.300 -0.106 0.000 0.934 428 M CB 2.881 35.435 32.600 -0.077 0.000 1.692 428 M HN 0.318 nan 8.290 nan 0.000 0.444 429 L N 2.409 123.363 121.223 -0.449 0.000 2.381 429 L HA 1.009 5.353 4.340 0.007 0.000 0.274 429 L C -0.535 175.910 176.870 -0.709 0.000 0.988 429 L CA 0.308 54.904 54.840 -0.406 0.000 0.824 429 L CB 1.787 43.687 42.059 -0.265 0.000 1.263 429 L HN 0.790 nan 8.230 nan 0.000 0.410 430 G N 2.828 111.341 108.800 -0.480 0.000 2.333 430 G HA2 0.082 4.046 3.960 0.007 0.000 0.330 430 G HA3 0.082 4.046 3.960 0.007 0.000 0.330 430 G C -1.761 173.134 174.900 -0.007 0.000 1.465 430 G CA -0.978 43.911 45.100 -0.351 0.000 0.996 430 G HN 0.602 nan 8.290 nan 0.000 0.655 431 D N 0.129 120.632 120.400 0.172 0.000 2.443 431 D HA 0.412 5.056 4.640 0.007 0.000 0.239 431 D C 1.236 177.690 176.300 0.256 0.000 1.136 431 D CA 1.596 55.696 54.000 0.166 0.000 0.879 431 D CB 1.097 41.986 40.800 0.149 0.000 1.195 431 D HN 0.870 nan 8.370 nan 0.000 0.443 432 S N -0.321 115.472 115.700 0.155 0.000 2.691 432 S HA -0.269 4.205 4.470 0.007 0.000 0.262 432 S C 1.691 176.386 174.600 0.160 0.000 1.284 432 S CA 1.308 59.593 58.200 0.142 0.000 1.372 432 S CB -1.306 61.966 63.200 0.120 0.000 1.693 432 S HN 0.635 nan 8.310 nan 0.000 0.647 433 S N 1.593 117.400 115.700 0.180 0.000 2.399 433 S HA -0.020 4.454 4.470 0.007 0.000 0.231 433 S C -0.648 173.968 174.600 0.027 0.000 1.022 433 S CA 1.366 59.642 58.200 0.128 0.000 0.983 433 S CB -1.495 61.717 63.200 0.019 0.000 0.803 433 S HN 0.477 nan 8.310 nan 0.000 0.480 434 P HA -0.067 nan 4.420 nan 0.000 0.216 434 P C 1.553 178.873 177.300 0.033 0.000 1.150 434 P CA 1.230 64.297 63.100 -0.054 0.000 0.837 434 P CB -0.040 31.598 31.700 -0.104 0.000 0.786 435 E N -0.588 119.649 120.200 0.062 0.000 2.046 435 E HA -0.063 4.291 4.350 0.007 0.000 0.190 435 E C 2.159 178.786 176.600 0.045 0.000 0.982 435 E CA 0.944 57.379 56.400 0.058 0.000 0.800 435 E CB -0.807 28.928 29.700 0.059 0.000 0.756 435 E HN 0.319 nan 8.360 nan 0.000 0.449 436 I N 0.804 121.411 120.570 0.062 0.000 2.361 436 I HA -0.238 3.935 4.170 0.007 0.000 0.251 436 I C 2.409 178.556 176.117 0.049 0.000 1.133 436 I CA 0.632 61.970 61.300 0.064 0.000 1.413 436 I CB -0.174 37.903 38.000 0.127 0.000 1.073 436 I HN 0.021 nan 8.210 nan 0.000 0.424 437 I N 0.737 121.333 120.570 0.043 0.000 2.830 437 I HA -0.250 3.924 4.170 0.007 0.000 0.263 437 I C 2.379 178.499 176.117 0.005 0.000 1.230 437 I CA 1.214 62.528 61.300 0.022 0.000 1.480 437 I CB -0.244 37.756 38.000 0.000 0.000 1.095 437 I HN 0.185 nan 8.210 nan 0.000 0.455 438 Q N -0.021 119.783 119.800 0.007 0.000 2.119 438 Q HA -0.112 4.231 4.340 0.007 0.000 0.201 438 Q C 2.050 178.043 176.000 -0.012 0.000 0.972 438 Q CA 2.137 57.940 55.803 -0.001 0.000 0.847 438 Q CB -0.156 28.587 28.738 0.007 0.000 0.903 438 Q HN 0.458 nan 8.270 nan 0.000 0.433 439 S N -1.084 114.606 115.700 -0.016 0.000 2.501 439 S HA 0.040 4.514 4.470 0.007 0.000 0.220 439 S C 1.689 176.260 174.600 -0.050 0.000 0.997 439 S CA 0.535 58.713 58.200 -0.037 0.000 0.919 439 S CB 0.235 63.406 63.200 -0.048 0.000 0.778 439 S HN 0.202 nan 8.310 nan 0.000 0.523 440 V N 1.979 121.878 119.914 -0.025 0.000 2.453 440 V HA -0.087 4.036 4.120 0.007 0.000 0.247 440 V C 2.638 178.746 176.094 0.023 0.000 1.048 440 V CA 1.551 63.857 62.300 0.011 0.000 1.049 440 V CB -1.000 30.863 31.823 0.068 0.000 0.672 440 V HN 0.533 nan 8.190 nan 0.000 0.457 441 A N 0.216 123.032 122.820 -0.006 0.000 1.877 441 A HA -0.170 4.154 4.320 0.007 0.000 0.216 441 A C 2.163 179.734 177.584 -0.022 0.000 1.186 441 A CA 1.821 53.844 52.037 -0.022 0.000 0.620 441 A CB -0.528 18.453 19.000 -0.031 0.000 0.822 441 A HN 0.481 nan 8.150 nan 0.000 0.443 442 I N -0.366 120.188 120.570 -0.026 0.000 2.151 442 I HA -0.379 3.795 4.170 0.007 0.000 0.243 442 I C 2.541 178.642 176.117 -0.027 0.000 1.080 442 I CA 1.350 62.632 61.300 -0.030 0.000 1.339 442 I CB -0.592 37.386 38.000 -0.037 0.000 1.039 442 I HN 0.394 nan 8.210 nan 0.000 0.409 443 C N 0.362 119.646 119.300 -0.027 0.000 2.413 443 C HA -0.171 4.293 4.460 0.007 0.000 0.276 443 C C 2.686 177.698 174.990 0.036 0.000 1.248 443 C CA 0.559 59.572 59.018 -0.007 0.000 1.742 443 C CB -1.024 26.708 27.740 -0.013 0.000 2.017 443 C HN 0.429 nan 8.230 nan 0.000 0.481 444 L N 0.776 122.020 121.223 0.035 0.000 2.056 444 L HA -0.068 4.276 4.340 0.007 0.000 0.207 444 L C 2.465 179.327 176.870 -0.014 0.000 1.078 444 L CA 1.678 56.523 54.840 0.008 0.000 0.749 444 L CB -0.780 41.263 42.059 -0.026 0.000 0.901 444 L HN 0.177 nan 8.230 nan 0.000 0.433 445 K N -0.408 119.979 120.400 -0.022 0.000 2.063 445 K HA -0.131 4.192 4.320 0.007 0.000 0.208 445 K C 1.993 178.584 176.600 -0.016 0.000 1.048 445 K CA 1.646 57.918 56.287 -0.025 0.000 0.928 445 K CB -0.180 32.303 32.500 -0.029 0.000 0.713 445 K HN 0.197 nan 8.250 nan 0.000 0.442 446 M N -1.328 118.265 119.600 -0.012 0.000 2.562 446 M HA 0.091 4.575 4.480 0.007 0.000 0.257 446 M C 0.653 176.951 176.300 -0.003 0.000 1.099 446 M CA 0.936 56.230 55.300 -0.010 0.000 1.099 446 M CB 0.299 32.890 32.600 -0.016 0.000 1.427 446 M HN 0.390 nan 8.290 nan 0.000 0.489 447 G N 1.406 110.207 108.800 0.002 0.000 2.203 447 G HA2 -0.117 3.847 3.960 0.007 0.000 0.231 447 G HA3 -0.117 3.847 3.960 0.007 0.000 0.231 447 G C 0.027 174.934 174.900 0.011 0.000 1.058 447 G CA -0.092 45.011 45.100 0.005 0.000 0.781 447 G HN 0.697 nan 8.290 nan 0.000 0.496 448 A N -0.301 122.542 122.820 0.039 0.000 2.498 448 A HA 0.585 4.909 4.320 0.007 0.000 0.239 448 A C 0.750 178.357 177.584 0.038 0.000 1.068 448 A CA 0.760 52.845 52.037 0.081 0.000 0.766 448 A CB 0.409 19.551 19.000 0.237 0.000 1.003 448 A HN 0.543 nan 8.150 nan 0.000 0.497 449 K N 1.135 121.539 120.400 0.006 0.000 2.123 449 K HA 0.387 4.711 4.320 0.007 0.000 0.248 449 K C 0.833 177.361 176.600 -0.119 0.000 0.969 449 K CA -0.691 55.554 56.287 -0.070 0.000 0.882 449 K CB 1.521 33.977 32.500 -0.074 0.000 1.080 449 K HN 0.591 nan 8.250 nan 0.000 0.441 450 I N 1.443 121.868 120.570 -0.241 0.000 2.614 450 I HA -0.237 3.937 4.170 0.007 0.000 0.258 450 I C 1.665 177.393 176.117 -0.648 0.000 1.189 450 I CA 1.514 62.576 61.300 -0.398 0.000 1.462 450 I CB 0.028 37.775 38.000 -0.421 0.000 1.092 450 I HN 0.667 nan 8.210 nan 0.000 0.442 451 S N -1.080 114.218 115.700 -0.670 0.000 2.489 451 S HA -0.080 4.394 4.470 0.007 0.000 0.228 451 S C 1.645 175.898 174.600 -0.580 0.000 0.995 451 S CA 0.726 58.270 58.200 -1.094 0.000 0.934 451 S CB -0.440 62.502 63.200 -0.430 0.000 0.771 451 S HN 0.446 nan 8.310 nan 0.000 0.522 452 D N 0.993 121.241 120.400 -0.252 0.000 2.149 452 D HA 0.066 4.710 4.640 0.007 0.000 0.201 452 D C 1.375 177.625 176.300 -0.083 0.000 0.972 452 D CA 0.785 54.725 54.000 -0.100 0.000 0.835 452 D CB -0.290 40.504 40.800 -0.011 0.000 0.966 452 D HN 0.365 nan 8.370 nan 0.000 0.476 453 F N 1.044 120.839 119.950 -0.259 0.000 2.031 453 F HA -0.191 4.335 4.527 -0.002 0.000 0.295 453 F C 2.241 177.988 175.800 -0.088 0.000 1.133 453 F CA 0.956 58.859 58.000 -0.161 0.000 1.188 453 F CB -1.267 37.636 39.000 -0.162 0.000 0.974 453 F HN 0.064 nan 8.300 nan 0.000 0.473 454 Y N -1.288 119.090 120.300 0.130 0.000 2.578 454 Y HA 0.169 4.723 4.550 0.006 0.000 0.297 454 Y C 1.229 177.140 175.900 0.018 0.000 1.176 454 Y CA -0.020 58.109 58.100 0.048 0.000 1.315 454 Y CB -1.648 36.829 38.460 0.028 0.000 1.031 454 Y HN 0.075 nan 8.280 nan 0.000 0.524 455 N N -0.150 118.637 118.700 0.146 0.000 2.254 455 N HA 0.038 4.782 4.740 0.007 0.000 0.190 455 N C -0.238 175.296 175.510 0.040 0.000 1.107 455 N CA 0.351 53.473 53.050 0.120 0.000 0.869 455 N CB 0.322 38.845 38.487 0.060 0.000 0.983 455 N HN 0.221 nan 8.380 nan 0.000 0.487 456 T N 1.535 116.093 114.554 0.006 0.000 2.884 456 T HA 0.308 4.662 4.350 0.007 0.000 0.298 456 T C 0.642 175.336 174.700 -0.010 0.000 0.998 456 T CA -0.175 61.907 62.100 -0.030 0.000 1.124 456 T CB 1.202 70.019 68.868 -0.085 0.000 0.931 456 T HN -0.060 nan 8.240 nan 0.000 0.531 457 I N 2.838 123.397 120.570 -0.018 0.000 2.471 457 I HA 0.308 4.482 4.170 0.007 0.000 0.286 457 I C 1.375 177.476 176.117 -0.026 0.000 1.079 457 I CA 0.131 61.421 61.300 -0.018 0.000 1.398 457 I CB 0.623 38.612 38.000 -0.019 0.000 1.403 457 I HN 0.683 nan 8.210 nan 0.000 0.530 458 G N 5.389 114.172 108.800 -0.027 0.000 2.636 458 G HA2 0.410 4.374 3.960 0.007 0.000 0.246 458 G HA3 0.410 4.374 3.960 0.007 0.000 0.246 458 G C -0.474 174.420 174.900 -0.009 0.000 1.216 458 G CA -0.420 44.665 45.100 -0.024 0.000 0.854 458 G HN 0.401 nan 8.290 nan 0.000 0.572 459 V N 1.012 120.928 119.914 0.004 0.000 2.435 459 V HA 0.421 4.545 4.120 0.007 0.000 0.290 459 V C -0.386 175.754 176.094 0.077 0.000 1.030 459 V CA -0.592 61.721 62.300 0.021 0.000 0.881 459 V CB 1.263 33.083 31.823 -0.005 0.000 0.983 459 V HN 0.892 nan 8.190 nan 0.000 0.445 460 H N 4.917 123.955 119.070 -0.052 0.000 2.679 460 H HA 0.756 5.317 4.556 0.007 0.000 0.360 460 H C -2.721 172.578 175.328 -0.050 0.000 1.105 460 H CA -1.646 54.366 56.048 -0.059 0.000 1.196 460 H CB 2.217 31.945 29.762 -0.056 0.000 1.636 460 H HN 0.551 nan 8.280 nan 0.000 0.531 461 P HA 0.367 nan 4.420 nan 0.000 0.301 461 P C -1.225 175.968 177.300 -0.178 0.000 1.338 461 P CA -0.656 62.155 63.100 -0.482 0.000 0.834 461 P CB 1.667 32.979 31.700 -0.647 0.000 0.967 462 T N -2.169 112.328 114.554 -0.094 0.000 2.838 462 T HA 0.424 4.778 4.350 0.007 0.000 0.292 462 T C 0.619 175.241 174.700 -0.129 0.000 1.113 462 T CA -0.555 61.487 62.100 -0.098 0.000 1.008 462 T CB 1.228 70.053 68.868 -0.071 0.000 1.259 462 T HN -0.000 nan 8.240 nan 0.000 0.520 463 S N -0.238 115.340 115.700 -0.203 0.000 2.470 463 S HA 0.242 4.716 4.470 0.007 0.000 0.222 463 S C 2.375 176.768 174.600 -0.346 0.000 1.024 463 S CA 0.382 58.364 58.200 -0.364 0.000 0.931 463 S CB -0.541 62.048 63.200 -1.017 0.000 0.791 463 S HN 0.889 nan 8.310 nan 0.000 0.513 464 A N 2.509 125.206 122.820 -0.205 0.000 1.933 464 A HA -0.192 4.132 4.320 0.007 0.000 0.218 464 A C 1.982 179.556 177.584 -0.016 0.000 1.175 464 A CA 1.722 53.723 52.037 -0.060 0.000 0.628 464 A CB -0.699 18.284 19.000 -0.028 0.000 0.814 464 A HN 0.711 nan 8.150 nan 0.000 0.444 465 E N -0.081 120.093 120.200 -0.042 0.000 2.331 465 E HA -0.272 4.082 4.350 0.007 0.000 0.199 465 E C 1.531 178.127 176.600 -0.007 0.000 1.008 465 E CA 1.455 57.842 56.400 -0.022 0.000 0.843 465 E CB -0.231 29.459 29.700 -0.017 0.000 0.761 465 E HN 0.587 nan 8.360 nan 0.000 0.507 466 E N 0.836 121.035 120.200 -0.001 0.000 2.265 466 E HA -0.109 4.245 4.350 0.007 0.000 0.196 466 E C 1.897 178.573 176.600 0.126 0.000 0.996 466 E CA 0.782 57.214 56.400 0.052 0.000 0.832 466 E CB -0.170 29.641 29.700 0.185 0.000 0.756 466 E HN 0.433 nan 8.360 nan 0.000 0.491 467 L N -0.711 120.603 121.223 0.151 0.000 2.131 467 L HA -0.200 4.144 4.340 0.007 0.000 0.210 467 L C 1.743 178.752 176.870 0.232 0.000 1.092 467 L CA 0.821 55.797 54.840 0.227 0.000 0.759 467 L CB -0.196 41.996 42.059 0.222 0.000 0.903 467 L HN 0.296 nan 8.230 nan 0.000 0.435 468 C N -1.065 118.315 119.300 0.134 0.000 2.673 468 C HA 0.110 4.574 4.460 0.007 0.000 0.274 468 C C 1.660 176.727 174.990 0.128 0.000 1.276 468 C CA -0.147 58.949 59.018 0.130 0.000 1.701 468 C CB -1.036 26.734 27.740 0.050 0.000 1.836 468 C HN 0.348 nan 8.230 nan 0.000 0.596 469 S N 0.330 116.091 115.700 0.103 0.000 2.711 469 S HA 0.377 4.851 4.470 0.007 0.000 0.247 469 S C -0.041 174.599 174.600 0.067 0.000 1.079 469 S CA -0.008 58.226 58.200 0.056 0.000 1.050 469 S CB -0.179 63.026 63.200 0.008 0.000 0.885 469 S HN 0.530 nan 8.310 nan 0.000 0.498 470 M N 1.788 121.456 119.600 0.112 0.000 2.022 470 M HA 0.426 4.910 4.480 0.007 0.000 0.298 470 M C 0.410 176.788 176.300 0.130 0.000 0.909 470 M CA -0.143 55.226 55.300 0.114 0.000 0.914 470 M CB 1.660 34.313 32.600 0.087 0.000 1.486 470 M HN 0.102 nan 8.290 nan 0.000 0.415 471 R N -0.241 120.299 120.500 0.068 0.000 2.419 471 R HA 0.218 4.562 4.340 0.007 0.000 0.235 471 R C -0.175 176.270 176.300 0.241 0.000 0.899 471 R CA 0.209 56.284 56.100 -0.041 0.000 1.048 471 R CB 0.945 30.971 30.300 -0.457 0.000 1.182 471 R HN 0.399 nan 8.270 nan 0.000 0.544 472 T N 3.439 118.139 114.554 0.244 0.000 2.772 472 T HA 0.345 4.699 4.350 0.007 0.000 0.288 472 T C -2.592 172.045 174.700 -0.104 0.000 0.994 472 T CA -1.583 60.586 62.100 0.114 0.000 0.951 472 T CB 2.177 71.073 68.868 0.046 0.000 0.933 472 T HN -0.146 nan 8.240 nan 0.000 0.447 473 P HA 0.329 nan 4.420 nan 0.000 0.271 473 P C 0.310 177.240 177.300 -0.617 0.000 1.218 473 P CA -0.378 62.064 63.100 -1.096 0.000 0.780 473 P CB 0.684 31.530 31.700 -1.423 0.000 0.901 474 A N 2.456 124.934 122.820 -0.570 0.000 1.935 474 A HA 0.123 4.447 4.320 0.007 0.000 0.214 474 A C 0.275 177.781 177.584 -0.129 0.000 1.178 474 A CA 1.438 53.337 52.037 -0.229 0.000 0.640 474 A CB -0.760 18.196 19.000 -0.073 0.000 0.825 474 A HN 0.698 nan 8.150 nan 0.000 0.447 475 Y N -5.293 114.701 120.300 -0.509 0.000 2.725 475 Y HA 0.716 5.272 4.550 0.009 0.000 0.333 475 Y C -1.067 174.399 175.900 -0.723 0.000 1.242 475 Y CA -2.557 55.289 58.100 -0.424 0.000 1.059 475 Y CB 0.408 38.708 38.460 -0.267 0.000 1.306 475 Y HN -0.059 nan 8.280 nan 0.000 0.454 476 F N -0.730 119.161 119.950 -0.098 0.000 2.675 476 F HA 0.665 5.193 4.527 0.001 0.000 0.324 476 F C -1.505 174.117 175.800 -0.296 0.000 1.106 476 F CA -1.735 56.154 58.000 -0.184 0.000 0.970 476 F CB 1.401 40.286 39.000 -0.192 0.000 1.385 476 F HN 0.398 nan 8.300 nan 0.000 0.489 477 Y N 0.452 120.917 120.300 0.274 0.000 2.363 477 Y HA 0.329 4.882 4.550 0.005 0.000 0.325 477 Y C -0.416 175.568 175.900 0.140 0.000 0.984 477 Y CA -0.802 57.405 58.100 0.179 0.000 1.248 477 Y CB 1.500 40.046 38.460 0.144 0.000 1.116 477 Y HN 0.451 nan 8.280 nan 0.000 0.470 478 E N 4.253 124.574 120.200 0.202 0.000 2.014 478 E HA 0.228 4.582 4.350 0.007 0.000 0.275 478 E C -0.549 176.124 176.600 0.123 0.000 0.997 478 E CA -0.417 56.060 56.400 0.128 0.000 0.804 478 E CB 0.357 30.089 29.700 0.052 0.000 1.090 478 E HN 0.546 nan 8.360 nan 0.000 0.401 479 K N 1.859 122.334 120.400 0.124 0.000 3.150 479 K HA -0.246 4.078 4.320 0.007 0.000 0.267 479 K C 0.584 177.242 176.600 0.098 0.000 1.028 479 K CA 0.459 56.800 56.287 0.090 0.000 0.753 479 K CB -1.576 30.960 32.500 0.060 0.000 1.288 479 K HN 0.987 nan 8.250 nan 0.000 0.473 480 G N -0.096 108.787 108.800 0.139 0.000 2.155 480 G HA2 -0.384 3.580 3.960 0.007 0.000 0.257 480 G HA3 -0.384 3.580 3.960 0.007 0.000 0.257 480 G C -0.112 174.920 174.900 0.221 0.000 0.983 480 G CA 0.820 46.003 45.100 0.138 0.000 0.676 480 G HN 0.358 nan 8.290 nan 0.000 0.528 481 K N 0.659 121.198 120.400 0.232 0.000 2.394 481 K HA 0.594 4.918 4.320 0.007 0.000 0.260 481 K C 0.707 177.382 176.600 0.125 0.000 0.967 481 K CA -1.107 55.283 56.287 0.172 0.000 0.855 481 K CB 0.582 33.135 32.500 0.088 0.000 1.101 481 K HN 0.026 nan 8.250 nan 0.000 0.433 482 R N 2.577 123.109 120.500 0.053 0.000 2.537 482 R HA 0.129 4.473 4.340 0.007 0.000 0.281 482 R C -0.816 175.419 176.300 -0.109 0.000 0.988 482 R CA 0.252 56.238 56.100 -0.190 0.000 1.077 482 R CB -0.026 30.167 30.300 -0.178 0.000 0.932 482 R HN 0.467 nan 8.270 nan 0.000 0.409 483 V N 3.113 122.968 119.914 -0.098 0.000 3.048 483 V HA 0.264 4.388 4.120 0.007 0.000 0.303 483 V C -0.489 175.646 176.094 0.070 0.000 1.214 483 V CA -0.748 61.541 62.300 -0.019 0.000 0.984 483 V CB 2.298 34.112 31.823 -0.015 0.000 1.054 483 V HN 0.928 nan 8.190 nan 0.000 0.430 484 E N 0.000 120.223 120.200 0.038 0.000 2.725 484 E HA 0.000 4.354 4.350 0.007 0.000 0.291 484 E CA 0.000 56.446 56.400 0.077 0.000 0.976 484 E CB 0.000 29.822 29.700 0.203 0.000 0.812 484 E HN 0.000 nan 8.360 nan 0.000 0.440