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 1vyh_1_A DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.607 174.600 0.012 0.000 1.055 6 S CA 0.000 58.207 58.200 0.012 0.000 1.107 6 S CB 0.000 63.208 63.200 0.013 0.000 0.593 7 N N 5.163 123.872 118.700 0.014 0.000 2.430 7 N HA 0.181 4.921 4.740 0.000 0.000 0.265 7 N C -1.607 173.912 175.510 0.015 0.000 1.100 7 N CA -1.344 51.714 53.050 0.013 0.000 0.961 7 N CB 1.271 39.766 38.487 0.014 0.000 1.075 7 N HN 0.228 nan 8.380 nan 0.000 0.478 8 P HA -0.172 nan 4.420 nan 0.000 0.217 8 P C 1.031 178.340 177.300 0.015 0.000 1.148 8 P CA 1.255 64.358 63.100 0.005 0.000 0.828 8 P CB 0.046 31.741 31.700 -0.008 0.000 0.783 9 A N -0.161 122.667 122.820 0.014 0.000 2.172 9 A HA 0.165 4.485 4.320 0.000 0.000 0.216 9 A C 2.071 179.676 177.584 0.036 0.000 1.154 9 A CA 1.414 53.461 52.037 0.016 0.000 0.701 9 A CB -0.881 18.124 19.000 0.008 0.000 0.789 9 A HN 0.266 nan 8.150 nan 0.000 0.465 10 A N -0.846 121.999 122.820 0.042 0.000 2.503 10 A HA 0.541 4.861 4.320 0.000 0.000 0.263 10 A C 0.269 177.896 177.584 0.071 0.000 1.258 10 A CA -0.308 51.763 52.037 0.056 0.000 0.936 10 A CB -0.064 18.963 19.000 0.045 0.000 1.070 10 A HN 0.324 nan 8.150 nan 0.000 0.522 11 I N 2.700 123.316 120.570 0.077 0.000 2.304 11 I HA 0.260 4.430 4.170 0.000 0.000 0.291 11 I C -2.222 173.991 176.117 0.160 0.000 1.018 11 I CA -2.317 59.041 61.300 0.098 0.000 1.260 11 I CB 1.650 39.691 38.000 0.069 0.000 1.390 11 I HN 0.079 nan 8.210 nan 0.000 0.475 12 P HA 0.035 nan 4.420 nan 0.000 0.272 12 P C -0.902 176.633 177.300 0.392 0.000 1.223 12 P CA 0.309 63.596 63.100 0.312 0.000 0.784 12 P CB 0.579 32.469 31.700 0.317 0.000 0.923 13 H N 0.117 119.336 119.070 0.248 0.000 3.159 13 H HA 0.434 4.990 4.556 0.000 0.000 0.313 13 H C -1.895 173.255 175.328 -0.298 0.000 1.071 13 H CA -0.742 55.290 56.048 -0.027 0.000 1.451 13 H CB 0.741 30.502 29.762 -0.002 0.000 2.075 13 H HN 0.497 nan 8.280 nan 0.000 0.443 14 A N 3.342 125.465 122.820 -1.162 0.000 2.354 14 A HA 0.648 4.968 4.320 0.000 0.000 0.269 14 A C 0.405 177.031 177.584 -1.597 0.000 1.109 14 A CA 0.010 51.048 52.037 -1.664 0.000 0.800 14 A CB 0.293 18.002 19.000 -2.152 0.000 1.045 14 A HN 0.854 nan 8.150 nan 0.000 0.489 15 A N 2.977 124.473 122.820 -2.207 0.000 2.438 15 A HA 0.420 4.740 4.320 0.000 0.000 0.280 15 A C 0.212 177.117 177.584 -1.130 0.000 1.160 15 A CA -0.242 50.724 52.037 -1.786 0.000 0.821 15 A CB -0.438 17.184 19.000 -2.297 0.000 1.101 15 A HN 0.830 nan 8.150 nan 0.000 0.515 16 E N 1.917 121.756 120.200 -0.603 0.000 2.344 16 E HA 0.173 4.523 4.350 0.000 0.000 0.270 16 E C -0.388 176.040 176.600 -0.288 0.000 1.021 16 E CA -0.144 56.035 56.400 -0.368 0.000 0.887 16 E CB 0.705 30.281 29.700 -0.207 0.000 0.997 16 E HN 0.721 nan 8.360 nan 0.000 0.429 17 D N 3.270 123.547 120.400 -0.205 0.000 2.339 17 D HA 0.016 4.656 4.640 0.000 0.000 0.256 17 D C 0.380 176.629 176.300 -0.085 0.000 1.214 17 D CA -0.198 53.733 54.000 -0.117 0.000 0.877 17 D CB 0.473 41.236 40.800 -0.061 0.000 1.111 17 D HN 0.508 nan 8.370 nan 0.000 0.478 18 I N -0.248 120.281 120.570 -0.069 0.000 4.057 18 I HA 0.195 4.365 4.170 0.000 0.000 0.334 18 I C 1.549 177.647 176.117 -0.032 0.000 1.308 18 I CA -0.263 61.007 61.300 -0.049 0.000 1.125 18 I CB 0.029 38.002 38.000 -0.046 0.000 1.034 18 I HN 0.283 nan 8.210 nan 0.000 0.401 19 Q N 1.522 121.306 119.800 -0.026 0.000 2.324 19 Q HA 0.317 4.657 4.340 0.000 0.000 0.207 19 Q C 1.728 177.720 176.000 -0.013 0.000 0.928 19 Q CA 1.132 56.926 55.803 -0.015 0.000 0.890 19 Q CB 0.668 29.402 28.738 -0.007 0.000 1.001 19 Q HN 0.698 nan 8.270 nan 0.000 0.517 20 G N 0.921 109.712 108.800 -0.014 0.000 2.380 20 G HA2 -0.200 3.760 3.960 0.000 0.000 0.197 20 G HA3 -0.200 3.760 3.960 0.000 0.000 0.197 20 G C 0.275 175.169 174.900 -0.009 0.000 1.001 20 G CA 0.283 45.375 45.100 -0.012 0.000 0.668 20 G HN 0.422 nan 8.290 nan 0.000 0.483 21 D N 1.133 121.530 120.400 -0.005 0.000 2.328 21 D HA 0.297 4.937 4.640 0.000 0.000 0.221 21 D C 0.721 177.021 176.300 -0.000 0.000 1.072 21 D CA 0.307 54.304 54.000 -0.004 0.000 0.850 21 D CB -0.131 40.666 40.800 -0.005 0.000 0.922 21 D HN 0.223 nan 8.370 nan 0.000 0.516 22 D N 0.730 121.133 120.400 0.005 0.000 2.740 22 D HA -0.241 4.399 4.640 0.000 0.000 0.231 22 D C 0.818 177.136 176.300 0.029 0.000 1.194 22 D CA 0.336 54.348 54.000 0.019 0.000 0.673 22 D CB -0.523 40.285 40.800 0.013 0.000 0.995 22 D HN 0.312 nan 8.370 nan 0.000 0.411 23 R N -0.867 119.657 120.500 0.039 0.000 2.127 23 R HA -0.035 4.305 4.340 0.000 0.000 0.217 23 R C 1.969 178.288 176.300 0.032 0.000 1.074 23 R CA 1.062 57.173 56.100 0.018 0.000 0.991 23 R CB -0.141 30.170 30.300 0.018 0.000 0.895 23 R HN 0.503 nan 8.270 nan 0.000 0.450 24 W N 1.041 122.280 121.300 -0.103 0.000 2.378 24 W HA -0.157 4.503 4.660 0.000 0.000 0.313 24 W C 1.892 178.344 176.519 -0.111 0.000 1.197 24 W CA 1.228 58.501 57.345 -0.120 0.000 1.304 24 W CB 0.032 29.392 29.460 -0.168 0.000 1.148 24 W HN -0.096 nan 8.180 nan 0.000 0.494 25 M N 0.069 119.808 119.600 0.231 0.000 2.296 25 M HA -0.148 4.332 4.480 0.000 0.000 0.265 25 M C 2.112 178.382 176.300 -0.050 0.000 1.064 25 M CA 1.285 56.659 55.300 0.122 0.000 1.109 25 M CB -1.285 31.442 32.600 0.211 0.000 1.396 25 M HN -0.035 nan 8.290 nan 0.000 0.430 26 S N 0.561 116.211 115.700 -0.084 0.000 2.359 26 S HA -0.181 4.289 4.470 0.000 0.000 0.224 26 S C 1.831 176.260 174.600 -0.287 0.000 1.035 26 S CA 1.273 59.388 58.200 -0.141 0.000 1.018 26 S CB -0.095 63.040 63.200 -0.108 0.000 0.876 26 S HN 0.538 nan 8.310 nan 0.000 0.448 27 Q N -0.397 119.159 119.800 -0.407 0.000 2.046 27 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 27 Q C 2.110 177.427 176.000 -1.139 0.000 0.975 27 Q CA 1.746 57.110 55.803 -0.732 0.000 0.836 27 Q CB -0.405 27.930 28.738 -0.672 0.000 0.896 27 Q HN 0.707 nan 8.270 nan 0.000 0.428 28 H N 1.457 119.963 119.070 -0.940 0.000 2.319 28 H HA -0.108 4.448 4.556 0.000 0.000 0.299 28 H C 1.774 176.817 175.328 -0.476 0.000 1.092 28 H CA 1.929 57.534 56.048 -0.738 0.000 1.302 28 H CB -0.030 29.388 29.762 -0.574 0.000 1.373 28 H HN 0.168 nan 8.280 nan 0.000 0.497 29 N N 0.533 118.960 118.700 -0.455 0.000 2.069 29 N HA -0.175 4.565 4.740 0.000 0.000 0.191 29 N C 2.130 177.433 175.510 -0.345 0.000 1.031 29 N CA 1.181 54.010 53.050 -0.368 0.000 0.852 29 N CB -0.416 37.971 38.487 -0.167 0.000 1.018 29 N HN 0.426 nan 8.380 nan 0.000 0.423 30 R N 0.497 120.774 120.500 -0.371 0.000 2.103 30 R HA -0.122 4.218 4.340 0.000 0.000 0.242 30 R C 2.195 178.421 176.300 -0.124 0.000 1.142 30 R CA 1.230 57.182 56.100 -0.247 0.000 0.960 30 R CB -0.377 29.760 30.300 -0.272 0.000 0.858 30 R HN 0.273 nan 8.270 nan 0.000 0.439 31 F N -0.062 119.657 119.950 -0.385 0.000 2.102 31 F HA -0.226 4.301 4.527 0.000 0.000 0.298 31 F C 2.487 178.001 175.800 -0.477 0.000 1.105 31 F CA 0.709 58.328 58.000 -0.635 0.000 1.239 31 F CB -0.285 37.961 39.000 -1.257 0.000 0.991 31 F HN -0.117 nan 8.300 nan 0.000 0.474 32 V N 0.574 120.307 119.914 -0.302 0.000 2.407 32 V HA -0.307 3.813 4.120 0.000 0.000 0.248 32 V C 2.209 178.253 176.094 -0.085 0.000 1.055 32 V CA 1.521 63.691 62.300 -0.217 0.000 1.049 32 V CB -0.764 30.878 31.823 -0.301 0.000 0.662 32 V HN 0.347 nan 8.190 nan 0.000 0.455 33 L N -0.114 121.057 121.223 -0.087 0.000 2.012 33 L HA -0.219 4.121 4.340 0.000 0.000 0.210 33 L C 2.410 179.301 176.870 0.034 0.000 1.073 33 L CA 1.947 56.771 54.840 -0.027 0.000 0.748 33 L CB -0.516 41.520 42.059 -0.038 0.000 0.891 33 L HN 0.314 nan 8.230 nan 0.000 0.431 34 D N -0.828 119.625 120.400 0.088 0.000 2.149 34 D HA -0.224 4.416 4.640 0.000 0.000 0.198 34 D C 2.205 178.613 176.300 0.181 0.000 0.990 34 D CA 1.537 55.641 54.000 0.173 0.000 0.839 34 D CB -0.178 40.818 40.800 0.327 0.000 0.948 34 D HN 0.468 nan 8.370 nan 0.000 0.460 35 C N 0.694 120.107 119.300 0.188 0.000 2.432 35 C HA -0.072 4.388 4.460 0.000 0.000 0.282 35 C C 2.475 177.517 174.990 0.086 0.000 1.388 35 C CA 0.496 59.616 59.018 0.170 0.000 1.777 35 C CB -0.611 27.216 27.740 0.144 0.000 1.882 35 C HN 0.354 nan 8.230 nan 0.000 0.520 36 K N 0.668 121.102 120.400 0.057 0.000 2.167 36 K HA -0.083 4.237 4.320 0.000 0.000 0.203 36 K C 0.704 177.322 176.600 0.030 0.000 1.052 36 K CA 2.157 58.463 56.287 0.031 0.000 0.956 36 K CB 0.023 32.532 32.500 0.015 0.000 0.735 36 K HN 0.549 nan 8.250 nan 0.000 0.451 37 D N -1.321 119.102 120.400 0.038 0.000 2.490 37 D HA 0.109 4.749 4.640 0.000 0.000 0.246 37 D C -0.114 176.205 176.300 0.031 0.000 1.196 37 D CA -0.348 53.670 54.000 0.029 0.000 0.812 37 D CB 0.159 40.973 40.800 0.022 0.000 1.191 37 D HN -0.117 nan 8.370 nan 0.000 0.531 38 K N 1.141 121.569 120.400 0.047 0.000 2.127 38 K HA 0.528 4.848 4.320 0.000 0.000 0.240 38 K C 0.183 176.796 176.600 0.021 0.000 1.024 38 K CA -0.301 56.011 56.287 0.041 0.000 0.918 38 K CB 0.581 33.122 32.500 0.069 0.000 1.108 38 K HN 0.291 nan 8.250 nan 0.000 0.485 39 E N 0.255 120.455 120.200 -0.000 0.000 2.738 39 E HA 0.280 4.630 4.350 0.000 0.000 0.347 39 E C -2.592 173.986 176.600 -0.037 0.000 1.077 39 E CA -1.527 54.861 56.400 -0.021 0.000 0.755 39 E CB 0.671 30.350 29.700 -0.035 0.000 1.576 39 E HN 0.199 nan 8.360 nan 0.000 0.379 40 P HA 0.355 nan 4.420 nan 0.000 0.283 40 P C -0.286 177.019 177.300 0.009 0.000 1.278 40 P CA -0.513 62.595 63.100 0.013 0.000 0.834 40 P CB 1.274 32.973 31.700 -0.001 0.000 1.150 41 D N -1.078 119.355 120.400 0.055 0.000 2.324 41 D HA 0.086 4.726 4.640 0.000 0.000 0.212 41 D C 0.122 176.427 176.300 0.009 0.000 0.984 41 D CA 0.953 54.976 54.000 0.039 0.000 0.885 41 D CB 0.364 41.216 40.800 0.087 0.000 0.996 41 D HN 0.040 nan 8.370 nan 0.000 0.505 42 V N 1.571 121.497 119.914 0.020 0.000 2.735 42 V HA 0.422 4.542 4.120 0.000 0.000 0.310 42 V C -0.651 175.420 176.094 -0.038 0.000 1.061 42 V CA -0.825 61.460 62.300 -0.025 0.000 0.913 42 V CB 3.228 35.075 31.823 0.040 0.000 1.005 42 V HN -0.018 nan 8.190 nan 0.000 0.428 43 L N 4.326 125.459 121.223 -0.150 0.000 2.439 43 L HA 0.609 4.949 4.340 0.000 0.000 0.270 43 L C -1.861 174.882 176.870 -0.213 0.000 0.972 43 L CA -0.266 54.469 54.840 -0.174 0.000 0.836 43 L CB 1.793 43.708 42.059 -0.240 0.000 1.255 43 L HN 0.582 nan 8.230 nan 0.000 0.404 44 F N 4.736 124.598 119.950 -0.146 0.000 2.404 44 F HA 0.502 5.029 4.527 0.000 0.000 0.354 44 F C 0.428 176.200 175.800 -0.046 0.000 1.122 44 F CA -0.379 57.595 58.000 -0.043 0.000 1.080 44 F CB 1.839 40.870 39.000 0.052 0.000 1.131 44 F HN 0.248 nan 8.300 nan 0.000 0.471 45 V N 1.276 121.283 119.914 0.155 0.000 2.914 45 V HA 1.093 5.213 4.120 0.000 0.000 0.314 45 V C -0.228 175.999 176.094 0.220 0.000 1.084 45 V CA -0.141 62.266 62.300 0.177 0.000 0.963 45 V CB 1.226 33.144 31.823 0.158 0.000 1.025 45 V HN 1.062 nan 8.190 nan 0.000 0.432 46 G N 3.715 112.639 108.800 0.207 0.000 2.334 46 G HA2 0.281 4.241 3.960 0.000 0.000 0.249 46 G HA3 0.281 4.241 3.960 0.000 0.000 0.249 46 G C -1.103 173.884 174.900 0.144 0.000 1.327 46 G CA 0.185 45.400 45.100 0.191 0.000 0.979 46 G HN 1.387 nan 8.290 nan 0.000 0.471 47 D N -0.991 119.449 120.400 0.067 0.000 2.541 47 D HA 0.540 5.180 4.640 0.000 0.000 0.276 47 D C 1.921 178.213 176.300 -0.013 0.000 1.190 47 D CA 0.783 54.805 54.000 0.037 0.000 1.095 47 D CB 0.191 40.985 40.800 -0.010 0.000 1.173 47 D HN 0.573 nan 8.370 nan 0.000 0.604 48 S N -0.819 114.874 115.700 -0.013 0.000 2.387 48 S HA -0.220 4.250 4.470 0.000 0.000 0.230 48 S C 1.948 176.496 174.600 -0.087 0.000 1.035 48 S CA 1.070 59.248 58.200 -0.036 0.000 1.014 48 S CB -0.521 62.680 63.200 0.002 0.000 0.836 48 S HN 0.386 nan 8.310 nan 0.000 0.466 49 M N 1.240 120.698 119.600 -0.236 0.000 2.106 49 M HA -0.042 4.438 4.480 0.000 0.000 0.259 49 M C 2.246 178.459 176.300 -0.144 0.000 1.068 49 M CA 1.090 56.119 55.300 -0.451 0.000 1.100 49 M CB -1.651 29.983 32.600 -1.610 0.000 1.351 49 M HN 0.254 nan 8.290 nan 0.000 0.404 50 V N -0.187 119.689 119.914 -0.064 0.000 2.346 50 V HA -0.230 3.890 4.120 0.000 0.000 0.244 50 V C 2.478 178.560 176.094 -0.020 0.000 1.037 50 V CA 1.811 64.209 62.300 0.163 0.000 1.029 50 V CB -0.752 31.202 31.823 0.217 0.000 0.663 50 V HN 0.526 nan 8.190 nan 0.000 0.454 51 Q N -0.500 119.273 119.800 -0.045 0.000 2.119 51 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 51 Q C 2.247 178.136 176.000 -0.185 0.000 0.972 51 Q CA 1.501 57.236 55.803 -0.112 0.000 0.847 51 Q CB -0.058 28.655 28.738 -0.041 0.000 0.903 51 Q HN 0.538 nan 8.270 nan 0.000 0.433 52 L N 0.423 121.583 121.223 -0.104 0.000 2.217 52 L HA -0.122 4.218 4.340 0.000 0.000 0.211 52 L C 2.529 179.288 176.870 -0.185 0.000 1.107 52 L CA 0.771 55.559 54.840 -0.088 0.000 0.783 52 L CB -0.357 41.765 42.059 0.105 0.000 0.919 52 L HN 0.514 nan 8.230 nan 0.000 0.442 53 M N -0.359 119.067 119.600 -0.290 0.000 2.195 53 M HA -0.326 4.154 4.480 0.000 0.000 0.260 53 M C 2.129 178.206 176.300 -0.372 0.000 1.066 53 M CA 1.850 56.806 55.300 -0.572 0.000 1.089 53 M CB -0.127 32.304 32.600 -0.281 0.000 1.377 53 M HN 0.264 nan 8.290 nan 0.000 0.411 54 Q N -0.438 118.961 119.800 -0.669 0.000 2.291 54 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 54 Q C 1.658 177.372 176.000 -0.476 0.000 0.970 54 Q CA 1.038 56.235 55.803 -1.010 0.000 0.876 54 Q CB 0.181 28.203 28.738 -1.193 0.000 0.935 54 Q HN 0.528 nan 8.270 nan 0.000 0.455 55 Q N -0.828 118.730 119.800 -0.402 0.000 2.435 55 Q HA -0.000 4.340 4.340 0.000 0.000 0.207 55 Q C -0.423 175.361 176.000 -0.360 0.000 0.956 55 Q CA 0.675 56.239 55.803 -0.399 0.000 0.917 55 Q CB 0.221 28.648 28.738 -0.517 0.000 0.997 55 Q HN 0.400 nan 8.270 nan 0.000 0.497 56 Y N 0.091 120.357 120.300 -0.055 0.000 2.419 56 Y HA 0.126 4.676 4.550 0.000 0.000 0.328 56 Y C 1.594 177.532 175.900 0.063 0.000 1.162 56 Y CA -0.766 57.345 58.100 0.018 0.000 1.174 56 Y CB 1.044 39.531 38.460 0.045 0.000 1.228 56 Y HN -0.096 nan 8.280 nan 0.000 0.473 57 E N 1.434 121.777 120.200 0.238 0.000 2.209 57 E HA -0.216 4.134 4.350 0.000 0.000 0.196 57 E C 1.936 178.610 176.600 0.123 0.000 0.993 57 E CA 1.256 57.742 56.400 0.142 0.000 0.819 57 E CB -0.124 29.635 29.700 0.098 0.000 0.745 57 E HN 0.793 nan 8.360 nan 0.000 0.477 58 I N -0.455 120.203 120.570 0.147 0.000 2.756 58 I HA -0.170 4.000 4.170 0.000 0.000 0.262 58 I C 2.146 178.298 176.117 0.058 0.000 1.225 58 I CA 0.943 62.284 61.300 0.069 0.000 1.472 58 I CB -0.116 37.943 38.000 0.099 0.000 1.094 58 I HN 0.150 nan 8.210 nan 0.000 0.454 59 W N 3.166 124.465 121.300 -0.001 0.000 2.407 59 W HA -0.186 4.474 4.660 0.000 0.000 0.305 59 W C 2.380 178.885 176.519 -0.022 0.000 1.196 59 W CA 1.793 59.155 57.345 0.029 0.000 1.311 59 W CB -0.271 29.185 29.460 -0.006 0.000 1.135 59 W HN 0.271 nan 8.180 nan 0.000 0.514 60 R N 1.008 121.589 120.500 0.136 0.000 2.280 60 R HA -0.106 4.234 4.340 0.000 0.000 0.207 60 R C 1.773 178.007 176.300 -0.111 0.000 1.043 60 R CA 1.783 57.898 56.100 0.025 0.000 1.006 60 R CB -0.752 29.603 30.300 0.092 0.000 0.885 60 R HN 0.349 nan 8.270 nan 0.000 0.467 61 E N -0.040 120.066 120.200 -0.157 0.000 2.364 61 E HA -0.030 4.320 4.350 0.000 0.000 0.196 61 E C 1.277 177.654 176.600 -0.372 0.000 0.990 61 E CA 0.129 56.405 56.400 -0.207 0.000 0.886 61 E CB 0.229 29.841 29.700 -0.147 0.000 0.866 61 E HN 0.314 nan 8.360 nan 0.000 0.493 62 L N -0.997 119.882 121.223 -0.574 0.000 2.519 62 L HA 0.278 4.618 4.340 0.000 0.000 0.194 62 L C 1.253 177.559 176.870 -0.940 0.000 1.072 62 L CA 0.916 55.161 54.840 -0.991 0.000 0.845 62 L CB 0.017 41.221 42.059 -1.424 0.000 1.138 62 L HN 0.136 nan 8.230 nan 0.000 0.487 63 F N -2.240 117.348 119.950 -0.603 0.000 2.653 63 F HA 0.232 4.759 4.527 0.000 0.000 0.288 63 F C 2.573 177.985 175.800 -0.647 0.000 1.121 63 F CA 0.569 58.167 58.000 -0.671 0.000 1.384 63 F CB -0.903 37.398 39.000 -1.165 0.000 1.115 63 F HN -0.102 nan 8.300 nan 0.000 0.599 64 S N 1.073 116.462 115.700 -0.518 0.000 2.365 64 S HA -0.143 4.327 4.470 0.000 0.000 0.225 64 S C -0.623 173.853 174.600 -0.207 0.000 1.039 64 S CA 1.801 59.844 58.200 -0.260 0.000 1.033 64 S CB -1.099 62.022 63.200 -0.131 0.000 0.887 64 S HN 0.132 nan 8.310 nan 0.000 0.447 65 P HA 0.127 nan 4.420 nan 0.000 0.245 65 P C 0.627 177.725 177.300 -0.337 0.000 1.212 65 P CA 0.290 63.224 63.100 -0.277 0.000 0.774 65 P CB 0.089 31.668 31.700 -0.202 0.000 0.999 66 L N -1.948 119.148 121.223 -0.212 0.000 2.558 66 L HA 0.137 4.477 4.340 0.000 0.000 0.225 66 L C -0.109 176.747 176.870 -0.023 0.000 1.128 66 L CA 0.371 55.161 54.840 -0.084 0.000 0.868 66 L CB -1.742 40.354 42.059 0.062 0.000 1.006 66 L HN 0.148 nan 8.230 nan 0.000 0.454 67 H N -1.526 117.556 119.070 0.020 0.000 3.025 67 H HA -0.032 4.524 4.556 0.000 0.000 0.350 67 H C 0.120 175.475 175.328 0.046 0.000 1.201 67 H CA 0.260 56.327 56.048 0.031 0.000 1.164 67 H CB -1.161 28.614 29.762 0.022 0.000 1.593 67 H HN 0.371 nan 8.280 nan 0.000 0.420 68 A N 2.227 125.139 122.820 0.152 0.000 2.365 68 A HA 0.789 5.109 4.320 0.000 0.000 0.318 68 A C -0.327 177.399 177.584 0.236 0.000 1.091 68 A CA -0.716 51.429 52.037 0.180 0.000 0.763 68 A CB 1.456 20.556 19.000 0.166 0.000 1.248 68 A HN 0.287 nan 8.150 nan 0.000 0.442 69 L N 1.929 123.246 121.223 0.157 0.000 2.334 69 L HA 0.485 4.825 4.340 0.000 0.000 0.273 69 L C -0.210 176.665 176.870 0.009 0.000 1.013 69 L CA -0.754 54.100 54.840 0.022 0.000 0.816 69 L CB 1.933 43.830 42.059 -0.271 0.000 1.278 69 L HN 0.820 nan 8.230 nan 0.000 0.431 70 N N 2.717 121.387 118.700 -0.050 0.000 2.524 70 N HA 0.291 5.031 4.740 0.000 0.000 0.261 70 N C -0.839 174.594 175.510 -0.129 0.000 0.998 70 N CA -0.332 52.662 53.050 -0.094 0.000 0.915 70 N CB 0.841 39.119 38.487 -0.348 0.000 1.187 70 N HN 0.536 nan 8.380 nan 0.000 0.507 71 F N 1.494 121.195 119.950 -0.414 0.000 2.916 71 F HA 0.272 4.799 4.527 0.000 0.000 0.294 71 F C 1.511 177.067 175.800 -0.406 0.000 1.189 71 F CA -0.884 56.532 58.000 -0.973 0.000 1.369 71 F CB 0.846 39.422 39.000 -0.707 0.000 0.961 71 F HN 0.397 nan 8.300 nan 0.000 0.508 72 G N 1.661 110.480 108.800 0.031 0.000 2.395 72 G HA2 0.570 4.530 3.960 0.000 0.000 0.283 72 G HA3 0.570 4.530 3.960 0.000 0.000 0.283 72 G C -0.608 174.421 174.900 0.215 0.000 1.178 72 G CA -0.327 44.851 45.100 0.131 0.000 0.837 72 G HN 0.193 nan 8.290 nan 0.000 0.518 73 I N 1.559 122.240 120.570 0.185 0.000 2.498 73 I HA 0.344 4.514 4.170 0.000 0.000 0.290 73 I C 0.905 177.097 176.117 0.126 0.000 1.032 73 I CA -0.904 60.477 61.300 0.136 0.000 1.073 73 I CB 1.896 39.953 38.000 0.095 0.000 1.251 73 I HN 0.591 nan 8.210 nan 0.000 0.426 74 G N 2.741 111.596 108.800 0.092 0.000 2.380 74 G HA2 0.366 4.326 3.960 0.000 0.000 0.242 74 G HA3 0.366 4.326 3.960 0.000 0.000 0.242 74 G C 0.997 175.989 174.900 0.153 0.000 1.298 74 G CA 0.563 45.719 45.100 0.093 0.000 0.878 74 G HN 1.198 nan 8.290 nan 0.000 0.542 75 G N 1.869 110.758 108.800 0.149 0.000 2.184 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 75 G C 0.343 175.365 174.900 0.203 0.000 0.975 75 G CA 0.509 45.707 45.100 0.165 0.000 0.642 75 G HN 0.849 nan 8.290 nan 0.000 0.536 76 D N 0.894 121.442 120.400 0.247 0.000 2.423 76 D HA 0.505 5.145 4.640 0.000 0.000 0.238 76 D C 1.237 177.609 176.300 0.121 0.000 1.142 76 D CA 1.233 55.435 54.000 0.337 0.000 0.884 76 D CB 0.981 41.989 40.800 0.347 0.000 1.199 76 D HN 0.484 nan 8.370 nan 0.000 0.438 77 T N -2.121 112.396 114.554 -0.063 0.000 2.919 77 T HA 0.373 4.723 4.350 0.000 0.000 0.282 77 T C 1.530 176.186 174.700 -0.074 0.000 1.020 77 T CA 0.001 62.010 62.100 -0.152 0.000 0.994 77 T CB 0.965 69.639 68.868 -0.323 0.000 1.180 77 T HN 0.355 nan 8.240 nan 0.000 0.566 78 T N 0.167 114.697 114.554 -0.041 0.000 2.665 78 T HA -0.150 4.200 4.350 0.000 0.000 0.268 78 T C 1.996 176.727 174.700 0.051 0.000 1.035 78 T CA 0.963 63.080 62.100 0.028 0.000 1.151 78 T CB -0.520 68.365 68.868 0.028 0.000 0.862 78 T HN 0.604 nan 8.240 nan 0.000 0.438 79 R N 0.897 121.394 120.500 -0.005 0.000 2.091 79 R HA -0.118 4.222 4.340 0.000 0.000 0.238 79 R C 2.418 178.818 176.300 0.167 0.000 1.136 79 R CA 1.994 58.142 56.100 0.080 0.000 0.959 79 R CB -0.675 29.696 30.300 0.119 0.000 0.856 79 R HN 0.722 nan 8.270 nan 0.000 0.437 80 H N -0.414 118.723 119.070 0.111 0.000 2.307 80 H HA -0.032 4.524 4.556 0.000 0.000 0.303 80 H C 2.321 177.846 175.328 0.329 0.000 1.073 80 H CA 0.893 57.047 56.048 0.177 0.000 1.338 80 H CB -0.054 29.827 29.762 0.198 0.000 1.389 80 H HN -0.098 nan 8.280 nan 0.000 0.503 81 V N 1.424 121.559 119.914 0.368 0.000 2.324 81 V HA -0.291 3.829 4.120 0.000 0.000 0.250 81 V C 2.502 178.759 176.094 0.271 0.000 1.060 81 V CA 1.647 64.126 62.300 0.299 0.000 1.042 81 V CB -0.633 31.319 31.823 0.215 0.000 0.650 81 V HN 0.337 nan 8.190 nan 0.000 0.450 82 L N -1.589 119.779 121.223 0.241 0.000 1.944 82 L HA -0.286 4.054 4.340 0.000 0.000 0.218 82 L C 2.306 179.326 176.870 0.250 0.000 1.075 82 L CA 2.775 57.741 54.840 0.209 0.000 0.767 82 L CB -0.484 41.690 42.059 0.192 0.000 0.890 82 L HN 0.563 nan 8.230 nan 0.000 0.434 83 W N 0.629 122.013 121.300 0.140 0.000 2.321 83 W HA -0.266 4.395 4.660 0.000 0.000 0.306 83 W C 2.796 179.387 176.519 0.119 0.000 1.217 83 W CA 1.771 59.189 57.345 0.121 0.000 1.257 83 W CB -0.140 29.387 29.460 0.111 0.000 1.145 83 W HN 0.007 nan 8.180 nan 0.000 0.509 84 R N -0.264 120.506 120.500 0.450 0.000 2.105 84 R HA -0.185 4.155 4.340 0.000 0.000 0.239 84 R C 2.208 178.589 176.300 0.136 0.000 1.135 84 R CA 1.844 58.110 56.100 0.278 0.000 0.967 84 R CB -0.850 29.655 30.300 0.342 0.000 0.861 84 R HN 0.351 nan 8.270 nan 0.000 0.442 85 L N 0.393 121.695 121.223 0.132 0.000 2.072 85 L HA -0.144 4.196 4.340 0.000 0.000 0.205 85 L C 2.550 179.425 176.870 0.009 0.000 1.079 85 L CA 1.166 56.064 54.840 0.095 0.000 0.752 85 L CB -0.357 41.768 42.059 0.109 0.000 0.906 85 L HN 0.097 nan 8.230 nan 0.000 0.436 86 K N 0.366 120.736 120.400 -0.051 0.000 2.063 86 K HA -0.117 4.203 4.320 0.000 0.000 0.208 86 K C 0.699 177.161 176.600 -0.230 0.000 1.048 86 K CA 1.075 57.284 56.287 -0.131 0.000 0.928 86 K CB -0.112 32.295 32.500 -0.153 0.000 0.713 86 K HN 0.412 nan 8.250 nan 0.000 0.442 87 N N -0.005 118.459 118.700 -0.393 0.000 2.558 87 N HA 0.072 4.812 4.740 0.000 0.000 0.281 87 N C 0.241 175.679 175.510 -0.119 0.000 1.219 87 N CA 0.487 53.301 53.050 -0.394 0.000 0.942 87 N CB 1.270 39.230 38.487 -0.879 0.000 1.241 87 N HN 0.329 nan 8.380 nan 0.000 0.511 88 G N 0.822 109.589 108.800 -0.055 0.000 2.154 88 G HA2 -0.207 3.753 3.960 0.000 0.000 0.186 88 G HA3 -0.207 3.753 3.960 0.000 0.000 0.186 88 G C 0.405 175.311 174.900 0.010 0.000 1.000 88 G CA -0.464 44.626 45.100 -0.017 0.000 0.664 88 G HN 0.388 nan 8.290 nan 0.000 0.513 89 E N -0.534 119.699 120.200 0.056 0.000 2.437 89 E HA 0.349 4.699 4.350 0.000 0.000 0.189 89 E C 1.436 178.173 176.600 0.229 0.000 1.054 89 E CA -0.048 56.423 56.400 0.118 0.000 0.874 89 E CB 0.129 29.884 29.700 0.091 0.000 1.011 89 E HN 0.516 nan 8.360 nan 0.000 0.474 90 L N 1.023 122.319 121.223 0.122 0.000 3.267 90 L HA 0.227 4.567 4.340 0.000 0.000 0.289 90 L C -0.200 176.706 176.870 0.061 0.000 1.260 90 L CA 0.057 54.955 54.840 0.096 0.000 1.034 90 L CB 0.571 42.669 42.059 0.066 0.000 1.413 90 L HN -0.033 nan 8.230 nan 0.000 0.594 91 E N 0.623 120.860 120.200 0.061 0.000 2.191 91 E HA 0.341 4.691 4.350 0.000 0.000 0.274 91 E C -0.133 176.491 176.600 0.040 0.000 0.948 91 E CA -0.439 55.983 56.400 0.036 0.000 0.802 91 E CB 1.553 31.266 29.700 0.022 0.000 1.137 91 E HN 0.129 nan 8.360 nan 0.000 0.397 92 N N -0.199 118.516 118.700 0.025 0.000 2.319 92 N HA -0.217 4.524 4.740 0.000 0.000 0.215 92 N C 0.844 176.365 175.510 0.019 0.000 1.091 92 N CA 1.877 54.940 53.050 0.021 0.000 2.762 92 N CB -1.752 36.749 38.487 0.024 0.000 0.823 92 N HN 0.688 nan 8.380 nan 0.000 0.453 93 I N 0.071 120.658 120.570 0.029 0.000 2.779 93 I HA 0.245 4.415 4.170 0.000 0.000 0.285 93 I C 0.256 176.375 176.117 0.004 0.000 1.134 93 I CA 0.322 61.631 61.300 0.016 0.000 1.398 93 I CB 0.534 38.546 38.000 0.020 0.000 1.404 93 I HN -0.038 nan 8.210 nan 0.000 0.587 94 K N 4.844 125.239 120.400 -0.008 0.000 3.029 94 K HA 0.391 4.711 4.320 0.000 0.000 0.169 94 K C -2.610 173.978 176.600 -0.021 0.000 1.090 94 K CA -1.294 54.986 56.287 -0.012 0.000 0.883 94 K CB 0.857 33.351 32.500 -0.010 0.000 1.080 94 K HN 0.514 nan 8.250 nan 0.000 0.613 95 P HA 0.068 nan 4.420 nan 0.000 0.267 95 P C 0.262 177.540 177.300 -0.036 0.000 1.200 95 P CA -0.051 63.025 63.100 -0.040 0.000 0.772 95 P CB 1.170 32.830 31.700 -0.068 0.000 0.855 96 K N 0.288 120.670 120.400 -0.031 0.000 2.186 96 K HA 0.127 4.447 4.320 0.000 0.000 0.202 96 K C 0.349 176.922 176.600 -0.045 0.000 1.052 96 K CA 0.704 56.973 56.287 -0.030 0.000 0.965 96 K CB 0.241 32.730 32.500 -0.017 0.000 0.746 96 K HN 0.244 nan 8.250 nan 0.000 0.457 97 V N 1.702 121.577 119.914 -0.065 0.000 2.709 97 V HA 0.395 4.515 4.120 0.000 0.000 0.308 97 V C -0.856 175.148 176.094 -0.149 0.000 1.062 97 V CA -0.849 61.391 62.300 -0.100 0.000 0.901 97 V CB 2.145 33.905 31.823 -0.105 0.000 1.003 97 V HN 0.043 nan 8.190 nan 0.000 0.425 98 I N 3.951 124.425 120.570 -0.160 0.000 2.498 98 I HA 0.553 4.723 4.170 0.000 0.000 0.290 98 I C -0.858 175.116 176.117 -0.239 0.000 1.032 98 I CA -0.970 60.214 61.300 -0.193 0.000 1.073 98 I CB 2.278 40.211 38.000 -0.111 0.000 1.251 98 I HN 0.284 nan 8.210 nan 0.000 0.426 99 V N 6.635 126.332 119.914 -0.363 0.000 2.357 99 V HA 0.404 4.524 4.120 0.000 0.000 0.284 99 V C -0.035 175.984 176.094 -0.125 0.000 1.018 99 V CA -0.730 61.355 62.300 -0.358 0.000 0.841 99 V CB 1.637 32.983 31.823 -0.796 0.000 0.991 99 V HN 0.398 nan 8.190 nan 0.000 0.437 100 V N 4.543 124.443 119.914 -0.024 0.000 2.435 100 V HA 0.500 4.620 4.120 0.000 0.000 0.290 100 V C -0.929 175.305 176.094 0.233 0.000 1.030 100 V CA -0.353 62.008 62.300 0.101 0.000 0.881 100 V CB 1.881 33.747 31.823 0.072 0.000 0.983 100 V HN 0.928 nan 8.190 nan 0.000 0.445 101 W N 6.608 127.956 121.300 0.079 0.000 2.534 101 W HA 0.691 5.351 4.660 0.000 0.000 0.292 101 W C -1.293 175.287 176.519 0.101 0.000 1.027 101 W CA -1.004 56.401 57.345 0.100 0.000 1.304 101 W CB 1.409 30.958 29.460 0.148 0.000 1.187 101 W HN 0.428 nan 8.180 nan 0.000 0.356 102 V N 2.250 122.342 119.914 0.295 0.000 3.087 102 V HA 1.002 5.122 4.120 0.000 0.000 0.306 102 V C 0.205 176.361 176.094 0.103 0.000 1.187 102 V CA -0.385 61.992 62.300 0.128 0.000 0.999 102 V CB 1.305 33.199 31.823 0.118 0.000 1.049 102 V HN 0.729 nan 8.190 nan 0.000 0.431 103 G N 0.765 109.581 108.800 0.026 0.000 3.211 103 G HA2 -0.190 3.770 3.960 0.000 0.000 0.202 103 G HA3 -0.190 3.770 3.960 0.000 0.000 0.202 103 G C 0.871 175.736 174.900 -0.060 0.000 1.035 103 G CA 0.748 45.849 45.100 0.002 0.000 0.846 103 G HN 1.136 nan 8.290 nan 0.000 0.464 104 T N 0.812 115.328 114.554 -0.063 0.000 3.051 104 T HA 0.018 4.368 4.350 0.000 0.000 0.269 104 T C 1.705 176.280 174.700 -0.208 0.000 1.127 104 T CA 1.690 63.730 62.100 -0.101 0.000 1.107 104 T CB -0.351 68.472 68.868 -0.074 0.000 0.898 104 T HN 0.250 nan 8.240 nan 0.000 0.517 105 N N 1.546 120.117 118.700 -0.214 0.000 2.280 105 N HA 0.137 4.877 4.740 0.000 0.000 0.192 105 N C 0.335 175.540 175.510 -0.508 0.000 1.109 105 N CA 0.056 52.907 53.050 -0.332 0.000 0.855 105 N CB -0.030 38.406 38.487 -0.084 0.000 0.974 105 N HN 0.483 nan 8.380 nan 0.000 0.482 106 N N 1.284 119.755 118.700 -0.382 0.000 3.091 106 N HA 0.003 4.743 4.740 0.000 0.000 0.301 106 N C -0.608 174.747 175.510 -0.257 0.000 1.325 106 N CA -0.101 52.798 53.050 -0.251 0.000 1.143 106 N CB 0.048 38.458 38.487 -0.128 0.000 1.450 106 N HN 0.335 nan 8.380 nan 0.000 0.542 107 H N 0.349 119.412 119.070 -0.011 0.000 2.913 107 H HA -0.033 4.523 4.556 0.000 0.000 0.365 107 H C 0.904 176.226 175.328 -0.011 0.000 1.155 107 H CA 0.213 56.255 56.048 -0.010 0.000 1.417 107 H CB 0.542 30.297 29.762 -0.011 0.000 1.386 107 H HN 0.301 nan 8.280 nan 0.000 0.614 108 E N -1.246 119.018 120.200 0.105 0.000 4.223 108 E HA -0.232 4.118 4.350 0.000 0.000 0.379 108 E C -0.809 175.803 176.600 0.019 0.000 0.610 108 E CA 0.604 57.033 56.400 0.049 0.000 1.397 108 E CB -0.546 29.180 29.700 0.042 0.000 1.803 108 E HN 0.735 nan 8.360 nan 0.000 0.385 109 N N 0.737 119.443 118.700 0.010 0.000 2.284 109 N HA 0.212 4.952 4.740 0.000 0.000 0.300 109 N C -0.427 175.085 175.510 0.003 0.000 1.047 109 N CA 0.222 53.272 53.050 -0.001 0.000 0.821 109 N CB 1.787 40.266 38.487 -0.013 0.000 1.337 109 N HN 0.150 nan 8.380 nan 0.000 0.482 110 T N -1.579 112.978 114.554 0.005 0.000 2.900 110 T HA 0.241 4.591 4.350 0.000 0.000 0.307 110 T C 1.516 176.219 174.700 0.005 0.000 1.065 110 T CA -0.279 61.825 62.100 0.007 0.000 1.105 110 T CB 0.999 69.871 68.868 0.007 0.000 0.979 110 T HN 0.519 nan 8.240 nan 0.000 0.544 111 A N 2.055 124.880 122.820 0.007 0.000 1.917 111 A HA -0.154 4.166 4.320 0.000 0.000 0.219 111 A C 2.208 179.798 177.584 0.011 0.000 1.182 111 A CA 2.180 54.223 52.037 0.009 0.000 0.633 111 A CB -1.176 17.832 19.000 0.012 0.000 0.819 111 A HN 0.974 nan 8.150 nan 0.000 0.448 112 E N -0.192 120.014 120.200 0.011 0.000 2.049 112 E HA -0.217 4.133 4.350 0.000 0.000 0.198 112 E C 1.988 178.595 176.600 0.012 0.000 1.007 112 E CA 1.768 58.175 56.400 0.011 0.000 0.809 112 E CB -0.283 29.423 29.700 0.010 0.000 0.749 112 E HN 0.764 nan 8.360 nan 0.000 0.450 113 E N -0.226 119.980 120.200 0.010 0.000 2.049 113 E HA -0.214 4.136 4.350 0.000 0.000 0.198 113 E C 2.121 178.728 176.600 0.011 0.000 1.007 113 E CA 1.570 57.975 56.400 0.010 0.000 0.809 113 E CB -0.083 29.620 29.700 0.006 0.000 0.749 113 E HN 0.072 nan 8.360 nan 0.000 0.450 114 V N 1.206 121.125 119.914 0.008 0.000 2.332 114 V HA -0.313 3.807 4.120 0.000 0.000 0.248 114 V C 2.318 178.425 176.094 0.021 0.000 1.055 114 V CA 1.847 64.153 62.300 0.009 0.000 1.038 114 V CB -0.857 30.966 31.823 0.000 0.000 0.651 114 V HN 0.358 nan 8.190 nan 0.000 0.450 115 A N 0.702 123.536 122.820 0.022 0.000 1.892 115 A HA -0.167 4.153 4.320 0.000 0.000 0.218 115 A C 2.473 180.073 177.584 0.027 0.000 1.188 115 A CA 2.201 54.254 52.037 0.027 0.000 0.631 115 A CB -1.426 17.587 19.000 0.023 0.000 0.822 115 A HN 0.544 nan 8.150 nan 0.000 0.447 116 G N -0.694 108.120 108.800 0.023 0.000 2.469 116 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 116 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 116 G C 1.566 176.485 174.900 0.031 0.000 1.150 116 G CA 1.472 46.586 45.100 0.024 0.000 0.763 116 G HN 0.785 nan 8.290 nan 0.000 0.561 117 G N 1.343 110.162 108.800 0.031 0.000 2.480 117 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 117 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 117 G C 1.769 176.698 174.900 0.049 0.000 1.200 117 G CA 1.064 46.187 45.100 0.040 0.000 0.782 117 G HN 0.447 nan 8.290 nan 0.000 0.554 118 I N 0.719 121.319 120.570 0.050 0.000 2.113 118 I HA -0.261 3.909 4.170 0.000 0.000 0.242 118 I C 2.749 178.895 176.117 0.048 0.000 1.064 118 I CA 1.919 63.253 61.300 0.057 0.000 1.320 118 I CB -0.729 37.307 38.000 0.059 0.000 1.028 118 I HN 0.284 nan 8.210 nan 0.000 0.406 119 E N 1.136 121.359 120.200 0.039 0.000 2.070 119 E HA -0.256 4.094 4.350 0.000 0.000 0.197 119 E C 2.354 178.975 176.600 0.034 0.000 1.004 119 E CA 1.583 58.002 56.400 0.032 0.000 0.805 119 E CB -0.289 29.427 29.700 0.026 0.000 0.744 119 E HN 0.573 nan 8.360 nan 0.000 0.451 120 A N 1.141 123.984 122.820 0.039 0.000 1.883 120 A HA -0.223 4.097 4.320 0.000 0.000 0.217 120 A C 2.217 179.830 177.584 0.049 0.000 1.186 120 A CA 1.459 53.522 52.037 0.043 0.000 0.624 120 A CB -0.734 18.296 19.000 0.049 0.000 0.822 120 A HN 0.177 nan 8.150 nan 0.000 0.444 121 I N -0.672 119.933 120.570 0.058 0.000 2.127 121 I HA -0.246 3.924 4.170 0.000 0.000 0.241 121 I C 2.393 178.541 176.117 0.050 0.000 1.075 121 I CA 1.358 62.697 61.300 0.065 0.000 1.334 121 I CB -0.596 37.452 38.000 0.080 0.000 1.040 121 I HN 0.165 nan 8.210 nan 0.000 0.405 122 V N 0.415 120.354 119.914 0.041 0.000 2.282 122 V HA -0.371 3.749 4.120 0.000 0.000 0.249 122 V C 2.531 178.640 176.094 0.024 0.000 1.057 122 V CA 2.116 64.433 62.300 0.028 0.000 1.032 122 V CB -0.649 31.187 31.823 0.022 0.000 0.645 122 V HN 0.456 nan 8.190 nan 0.000 0.447 123 Q N -1.096 118.720 119.800 0.026 0.000 2.077 123 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 123 Q C 2.176 178.189 176.000 0.023 0.000 0.989 123 Q CA 2.361 58.178 55.803 0.022 0.000 0.853 123 Q CB -0.372 28.381 28.738 0.024 0.000 0.907 123 Q HN 0.572 nan 8.270 nan 0.000 0.418 124 L N 0.132 121.373 121.223 0.030 0.000 2.017 124 L HA -0.174 4.166 4.340 0.000 0.000 0.208 124 L C 1.887 178.772 176.870 0.026 0.000 1.073 124 L CA 1.671 56.529 54.840 0.030 0.000 0.745 124 L CB -0.340 41.743 42.059 0.040 0.000 0.894 124 L HN 0.283 nan 8.230 nan 0.000 0.432 125 I N 0.562 121.148 120.570 0.028 0.000 2.179 125 I HA -0.325 3.845 4.170 0.000 0.000 0.242 125 I C 1.931 178.055 176.117 0.011 0.000 1.088 125 I CA 1.851 63.164 61.300 0.021 0.000 1.357 125 I CB -0.647 37.364 38.000 0.019 0.000 1.051 125 I HN 0.550 nan 8.210 nan 0.000 0.409 126 N N -0.492 118.213 118.700 0.009 0.000 2.515 126 N HA -0.059 4.681 4.740 0.000 0.000 0.191 126 N C 1.181 176.694 175.510 0.005 0.000 1.182 126 N CA 0.682 53.734 53.050 0.003 0.000 0.879 126 N CB 0.045 38.532 38.487 -0.000 0.000 0.984 126 N HN 0.270 nan 8.380 nan 0.000 0.453 127 T N 0.892 115.452 114.554 0.009 0.000 2.925 127 T HA 0.085 4.435 4.350 0.000 0.000 0.245 127 T C 1.788 176.493 174.700 0.008 0.000 1.025 127 T CA 0.459 62.565 62.100 0.009 0.000 1.149 127 T CB 0.048 68.922 68.868 0.011 0.000 0.866 127 T HN 0.115 nan 8.240 nan 0.000 0.437 128 R N 1.014 121.520 120.500 0.010 0.000 2.189 128 R HA 0.139 4.479 4.340 0.000 0.000 0.218 128 R C 0.659 176.964 176.300 0.008 0.000 1.074 128 R CA 0.896 57.002 56.100 0.010 0.000 0.991 128 R CB 0.250 30.558 30.300 0.015 0.000 0.883 128 R HN 0.209 nan 8.270 nan 0.000 0.457 129 Q N -0.711 119.092 119.800 0.005 0.000 2.805 129 Q HA 0.182 4.522 4.340 0.000 0.000 0.360 129 Q C -2.170 173.827 176.000 -0.004 0.000 0.832 129 Q CA -1.397 54.406 55.803 -0.000 0.000 1.020 129 Q CB 1.580 30.317 28.738 -0.002 0.000 1.444 129 Q HN 0.178 nan 8.270 nan 0.000 0.391 130 P HA -0.209 nan 4.420 nan 0.000 0.221 130 P C 1.133 178.428 177.300 -0.008 0.000 1.145 130 P CA 1.347 64.445 63.100 -0.005 0.000 0.795 130 P CB 0.400 32.099 31.700 -0.003 0.000 0.775 131 Q N 0.343 120.137 119.800 -0.010 0.000 2.432 131 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 131 Q C 0.700 176.689 176.000 -0.018 0.000 0.945 131 Q CA 0.332 56.127 55.803 -0.013 0.000 0.924 131 Q CB -0.956 27.776 28.738 -0.011 0.000 1.016 131 Q HN 0.086 nan 8.270 nan 0.000 0.503 132 A N 1.643 124.450 122.820 -0.021 0.000 2.363 132 A HA 0.428 4.748 4.320 0.000 0.000 0.270 132 A C -0.526 177.038 177.584 -0.033 0.000 1.121 132 A CA -0.514 51.505 52.037 -0.030 0.000 0.800 132 A CB 0.347 19.327 19.000 -0.034 0.000 1.052 132 A HN 0.233 nan 8.150 nan 0.000 0.493 133 K N 2.032 122.408 120.400 -0.041 0.000 2.201 133 K HA 0.530 4.850 4.320 0.000 0.000 0.278 133 K C -1.084 175.481 176.600 -0.059 0.000 1.027 133 K CA 0.107 56.368 56.287 -0.043 0.000 0.909 133 K CB 1.318 33.792 32.500 -0.042 0.000 1.062 133 K HN 0.616 nan 8.250 nan 0.000 0.465 134 I N 4.022 124.560 120.570 -0.053 0.000 2.404 134 I HA 0.358 4.528 4.170 0.000 0.000 0.293 134 I C -0.260 175.815 176.117 -0.070 0.000 0.992 134 I CA -0.788 60.474 61.300 -0.064 0.000 1.149 134 I CB 1.280 39.256 38.000 -0.041 0.000 1.315 134 I HN 0.379 nan 8.210 nan 0.000 0.446 135 I N 6.257 126.767 120.570 -0.100 0.000 2.378 135 I HA 0.353 4.523 4.170 0.000 0.000 0.291 135 I C -0.571 175.490 176.117 -0.093 0.000 0.992 135 I CA -0.844 60.395 61.300 -0.102 0.000 1.154 135 I CB 1.862 39.779 38.000 -0.138 0.000 1.315 135 I HN 0.196 nan 8.210 nan 0.000 0.448 136 V N 7.296 127.170 119.914 -0.066 0.000 2.328 136 V HA 0.315 4.435 4.120 0.000 0.000 0.278 136 V C 0.289 176.327 176.094 -0.092 0.000 1.021 136 V CA -0.591 61.684 62.300 -0.043 0.000 0.838 136 V CB 1.429 33.251 31.823 -0.002 0.000 0.999 136 V HN 0.483 nan 8.190 nan 0.000 0.447 137 L N 4.652 125.762 121.223 -0.189 0.000 2.410 137 L HA 0.364 4.704 4.340 0.000 0.000 0.273 137 L C 1.289 178.065 176.870 -0.157 0.000 1.152 137 L CA 0.174 54.783 54.840 -0.384 0.000 0.855 137 L CB 0.556 41.923 42.059 -1.153 0.000 1.129 137 L HN 0.755 nan 8.230 nan 0.000 0.463 138 G N 3.785 112.543 108.800 -0.071 0.000 2.636 138 G HA2 0.328 4.288 3.960 0.000 0.000 0.246 138 G HA3 0.328 4.288 3.960 0.000 0.000 0.246 138 G C -0.062 174.961 174.900 0.206 0.000 1.216 138 G CA -0.729 44.410 45.100 0.064 0.000 0.854 138 G HN 0.491 nan 8.290 nan 0.000 0.572 139 L N 0.352 121.702 121.223 0.211 0.000 2.380 139 L HA 0.317 4.657 4.340 0.000 0.000 0.273 139 L C 0.390 177.381 176.870 0.202 0.000 1.138 139 L CA -0.426 54.567 54.840 0.254 0.000 0.832 139 L CB 0.578 42.727 42.059 0.150 0.000 1.124 139 L HN 0.238 nan 8.230 nan 0.000 0.454 140 L N 2.936 124.287 121.223 0.214 0.000 2.416 140 L HA 0.472 4.812 4.340 0.000 0.000 0.262 140 L C -2.023 174.877 176.870 0.051 0.000 1.093 140 L CA -1.958 52.964 54.840 0.137 0.000 0.801 140 L CB 0.522 42.637 42.059 0.094 0.000 1.191 140 L HN 0.354 nan 8.230 nan 0.000 0.459 141 P HA 0.186 nan 4.420 nan 0.000 0.271 141 P C -1.289 175.987 177.300 -0.040 0.000 1.233 141 P CA -0.262 62.848 63.100 0.018 0.000 0.789 141 P CB 0.497 32.232 31.700 0.058 0.000 0.951 142 R N -0.583 119.903 120.500 -0.023 0.000 2.752 142 R HA 0.747 5.087 4.340 0.000 0.000 0.271 142 R C -0.828 175.466 176.300 -0.011 0.000 1.026 142 R CA -0.914 55.165 56.100 -0.035 0.000 0.901 142 R CB 0.826 31.093 30.300 -0.055 0.000 1.243 142 R HN 0.716 nan 8.270 nan 0.000 0.463 143 G N 0.726 109.531 108.800 0.009 0.000 2.721 143 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 143 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 143 G C 0.155 174.975 174.900 -0.134 0.000 1.236 143 G CA 0.140 45.202 45.100 -0.063 0.000 0.786 143 G HN 0.902 nan 8.290 nan 0.000 0.616 144 E N 0.275 120.189 120.200 -0.478 0.000 2.031 144 E HA -0.088 4.262 4.350 0.000 0.000 0.193 144 E C 1.053 177.527 176.600 -0.209 0.000 0.994 144 E CA 1.401 57.455 56.400 -0.577 0.000 0.800 144 E CB -0.067 29.032 29.700 -1.001 0.000 0.752 144 E HN 0.564 nan 8.360 nan 0.000 0.447 145 K N 0.868 121.158 120.400 -0.184 0.000 2.221 145 K HA 0.401 4.721 4.320 0.000 0.000 0.243 145 K C -2.609 173.952 176.600 -0.064 0.000 0.968 145 K CA -2.283 53.948 56.287 -0.094 0.000 0.846 145 K CB 1.119 33.563 32.500 -0.094 0.000 1.141 145 K HN -0.123 nan 8.250 nan 0.000 0.434 146 P HA -0.082 nan 4.420 nan 0.000 0.264 146 P C -0.771 176.513 177.300 -0.026 0.000 1.179 146 P CA 0.443 63.532 63.100 -0.019 0.000 0.763 146 P CB 0.328 32.022 31.700 -0.009 0.000 0.806 147 N N 1.547 120.236 118.700 -0.018 0.000 3.046 147 N HA 0.181 4.921 4.740 0.000 0.000 0.243 147 N C -2.895 172.611 175.510 -0.006 0.000 1.452 147 N CA -1.716 51.323 53.050 -0.018 0.000 0.882 147 N CB 0.559 39.030 38.487 -0.028 0.000 1.425 147 N HN -0.048 nan 8.380 nan 0.000 0.517 148 P HA -0.015 nan 4.420 nan 0.000 0.220 148 P C 1.383 178.691 177.300 0.012 0.000 1.144 148 P CA 0.921 64.023 63.100 0.004 0.000 0.800 148 P CB 0.357 32.060 31.700 0.005 0.000 0.772 149 L N -1.469 119.762 121.223 0.014 0.000 2.162 149 L HA -0.013 4.327 4.340 0.000 0.000 0.205 149 L C 2.602 179.482 176.870 0.017 0.000 1.086 149 L CA 1.004 55.857 54.840 0.023 0.000 0.778 149 L CB -0.498 41.580 42.059 0.032 0.000 0.928 149 L HN -0.101 nan 8.230 nan 0.000 0.446 150 R N -0.025 120.482 120.500 0.011 0.000 2.127 150 R HA -0.213 4.127 4.340 0.000 0.000 0.238 150 R C 2.239 178.551 176.300 0.020 0.000 1.134 150 R CA 1.418 57.527 56.100 0.016 0.000 0.975 150 R CB -0.104 30.204 30.300 0.014 0.000 0.865 150 R HN 0.429 nan 8.270 nan 0.000 0.447 151 Q N 0.106 119.915 119.800 0.015 0.000 2.079 151 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 151 Q C 1.999 178.010 176.000 0.018 0.000 0.974 151 Q CA 1.554 57.367 55.803 0.015 0.000 0.840 151 Q CB 0.086 28.831 28.738 0.011 0.000 0.898 151 Q HN 0.150 nan 8.270 nan 0.000 0.430 152 K N 0.184 120.595 120.400 0.018 0.000 1.985 152 K HA -0.171 4.149 4.320 0.000 0.000 0.210 152 K C 1.693 178.305 176.600 0.020 0.000 1.047 152 K CA 1.608 57.905 56.287 0.017 0.000 0.932 152 K CB 0.029 32.539 32.500 0.016 0.000 0.716 152 K HN 0.142 nan 8.250 nan 0.000 0.439 153 N N 0.929 119.642 118.700 0.023 0.000 2.094 153 N HA -0.207 4.533 4.740 0.000 0.000 0.191 153 N C 1.652 177.186 175.510 0.040 0.000 1.023 153 N CA 1.480 54.551 53.050 0.034 0.000 0.857 153 N CB -0.669 37.842 38.487 0.040 0.000 1.013 153 N HN 0.338 nan 8.380 nan 0.000 0.426 154 A N 1.182 124.023 122.820 0.036 0.000 1.859 154 A HA -0.252 4.068 4.320 0.000 0.000 0.217 154 A C 2.234 179.835 177.584 0.029 0.000 1.198 154 A CA 2.117 54.175 52.037 0.034 0.000 0.629 154 A CB -0.736 18.281 19.000 0.029 0.000 0.830 154 A HN 0.308 nan 8.150 nan 0.000 0.446 155 K N -0.690 119.724 120.400 0.024 0.000 2.044 155 K HA -0.130 4.190 4.320 0.000 0.000 0.210 155 K C 1.823 178.437 176.600 0.023 0.000 1.049 155 K CA 1.728 58.027 56.287 0.020 0.000 0.927 155 K CB -0.473 32.037 32.500 0.017 0.000 0.713 155 K HN 0.224 nan 8.250 nan 0.000 0.443 156 V N 1.912 121.843 119.914 0.027 0.000 2.250 156 V HA -0.369 3.751 4.120 0.000 0.000 0.250 156 V C 1.979 178.093 176.094 0.035 0.000 1.060 156 V CA 2.232 64.550 62.300 0.031 0.000 1.030 156 V CB -0.709 31.137 31.823 0.037 0.000 0.643 156 V HN 0.442 nan 8.190 nan 0.000 0.445 157 N N -0.263 118.461 118.700 0.040 0.000 2.069 157 N HA -0.235 4.505 4.740 0.000 0.000 0.191 157 N C 1.853 177.379 175.510 0.027 0.000 1.031 157 N CA 1.876 54.948 53.050 0.038 0.000 0.852 157 N CB -0.503 38.010 38.487 0.044 0.000 1.018 157 N HN 0.652 nan 8.380 nan 0.000 0.423 158 Q N 0.764 120.578 119.800 0.024 0.000 1.998 158 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 158 Q C 2.061 178.070 176.000 0.016 0.000 1.002 158 Q CA 1.681 57.494 55.803 0.018 0.000 0.858 158 Q CB -0.310 28.438 28.738 0.017 0.000 0.932 158 Q HN 0.368 nan 8.270 nan 0.000 0.416 159 L N -0.206 121.027 121.223 0.017 0.000 2.083 159 L HA -0.183 4.157 4.340 0.000 0.000 0.209 159 L C 2.425 179.304 176.870 0.016 0.000 1.083 159 L CA 0.834 55.684 54.840 0.016 0.000 0.752 159 L CB -0.477 41.592 42.059 0.017 0.000 0.899 159 L HN 0.350 nan 8.230 nan 0.000 0.433 160 L N 0.020 121.255 121.223 0.020 0.000 2.056 160 L HA -0.203 4.137 4.340 0.000 0.000 0.207 160 L C 2.677 179.555 176.870 0.013 0.000 1.078 160 L CA 1.154 56.006 54.840 0.019 0.000 0.749 160 L CB -0.482 41.592 42.059 0.025 0.000 0.901 160 L HN 0.235 nan 8.230 nan 0.000 0.433 161 K N 0.121 120.528 120.400 0.012 0.000 2.113 161 K HA -0.205 4.115 4.320 0.000 0.000 0.208 161 K C 1.889 178.492 176.600 0.006 0.000 1.047 161 K CA 1.694 57.986 56.287 0.007 0.000 0.928 161 K CB -0.224 32.281 32.500 0.007 0.000 0.716 161 K HN 0.064 nan 8.250 nan 0.000 0.446 162 V N 0.205 120.123 119.914 0.007 0.000 2.535 162 V HA -0.113 4.007 4.120 0.000 0.000 0.246 162 V C 2.220 178.318 176.094 0.006 0.000 1.045 162 V CA 1.790 64.094 62.300 0.006 0.000 1.058 162 V CB 0.252 32.080 31.823 0.007 0.000 0.689 162 V HN 0.675 nan 8.190 nan 0.000 0.461 163 S N -1.173 114.532 115.700 0.008 0.000 2.478 163 S HA 0.062 4.532 4.470 0.000 0.000 0.222 163 S C 1.813 176.417 174.600 0.008 0.000 1.008 163 S CA 0.735 58.941 58.200 0.009 0.000 0.928 163 S CB -0.118 63.090 63.200 0.012 0.000 0.781 163 S HN 0.494 nan 8.310 nan 0.000 0.518 164 L N 1.532 122.759 121.223 0.007 0.000 2.270 164 L HA 0.169 4.509 4.340 0.000 0.000 0.210 164 L C -0.785 176.085 176.870 0.000 0.000 1.104 164 L CA 0.307 55.149 54.840 0.004 0.000 0.804 164 L CB -0.871 41.190 42.059 0.003 0.000 0.937 164 L HN 0.281 nan 8.230 nan 0.000 0.450 165 P HA -0.119 nan 4.420 nan 0.000 0.230 165 P C 0.012 177.311 177.300 -0.001 0.000 1.158 165 P CA 0.956 64.055 63.100 -0.003 0.000 0.769 165 P CB -0.050 31.649 31.700 -0.002 0.000 0.807 166 K N 0.021 120.421 120.400 0.001 0.000 2.318 166 K HA 0.355 4.675 4.320 0.000 0.000 0.243 166 K C 0.006 176.607 176.600 0.001 0.000 1.047 166 K CA -1.128 55.160 56.287 0.002 0.000 0.937 166 K CB 0.025 32.528 32.500 0.004 0.000 1.225 166 K HN -0.284 nan 8.250 nan 0.000 0.506 167 L N -0.849 120.375 121.223 0.002 0.000 0.762 167 L HA -0.212 4.128 4.340 0.000 0.000 0.363 167 L C -0.694 176.176 176.870 -0.001 0.000 1.004 167 L CA 0.640 55.481 54.840 0.002 0.000 1.223 167 L CB -0.911 41.150 42.059 0.005 0.000 0.295 167 L HN 0.979 nan 8.230 nan 0.000 0.182 168 A N 4.037 126.856 122.820 -0.001 0.000 2.363 168 A HA 0.671 4.991 4.320 0.000 0.000 0.270 168 A C 0.798 178.377 177.584 -0.008 0.000 1.121 168 A CA 0.303 52.337 52.037 -0.004 0.000 0.800 168 A CB 0.151 19.149 19.000 -0.004 0.000 1.052 168 A HN 1.161 nan 8.150 nan 0.000 0.493 169 N N -0.832 117.861 118.700 -0.011 0.000 2.727 169 N HA -0.140 4.600 4.740 0.000 0.000 0.251 169 N C -0.595 174.903 175.510 -0.020 0.000 1.040 169 N CA 1.358 54.398 53.050 -0.017 0.000 0.712 169 N CB -1.962 36.514 38.487 -0.018 0.000 0.912 169 N HN 1.095 nan 8.380 nan 0.000 0.545 170 V N -1.980 117.923 119.914 -0.017 0.000 2.841 170 V HA 0.759 4.879 4.120 0.000 0.000 0.310 170 V C -0.095 175.987 176.094 -0.021 0.000 1.090 170 V CA -1.121 61.167 62.300 -0.020 0.000 0.930 170 V CB 2.553 34.369 31.823 -0.012 0.000 1.014 170 V HN 0.271 nan 8.190 nan 0.000 0.425 171 Q N 3.227 123.010 119.800 -0.028 0.000 2.389 171 Q HA 0.803 5.143 4.340 0.000 0.000 0.277 171 Q C -1.185 174.796 176.000 -0.031 0.000 1.082 171 Q CA -0.953 54.834 55.803 -0.026 0.000 0.810 171 Q CB 3.110 31.830 28.738 -0.030 0.000 1.374 171 Q HN 0.901 nan 8.270 nan 0.000 0.422 172 L N 1.503 122.712 121.223 -0.024 0.000 2.334 172 L HA 0.575 4.915 4.340 0.000 0.000 0.277 172 L C -1.350 175.497 176.870 -0.037 0.000 1.075 172 L CA -0.983 53.841 54.840 -0.027 0.000 0.804 172 L CB 1.124 43.176 42.059 -0.011 0.000 1.174 172 L HN 0.682 nan 8.230 nan 0.000 0.438 173 L N 4.732 125.921 121.223 -0.058 0.000 2.324 173 L HA 0.447 4.787 4.340 0.000 0.000 0.274 173 L C -0.809 176.023 176.870 -0.062 0.000 1.012 173 L CA 0.076 54.879 54.840 -0.062 0.000 0.859 173 L CB 0.758 42.763 42.059 -0.090 0.000 1.224 173 L HN 0.694 nan 8.230 nan 0.000 0.429 174 D N 3.459 123.841 120.400 -0.029 0.000 2.500 174 D HA 0.164 4.804 4.640 0.000 0.000 0.219 174 D C -0.517 175.785 176.300 0.003 0.000 1.137 174 D CA -0.052 53.944 54.000 -0.006 0.000 0.946 174 D CB 0.556 41.361 40.800 0.008 0.000 1.022 174 D HN 0.500 nan 8.370 nan 0.000 0.518 175 T N 2.442 116.998 114.554 0.003 0.000 2.919 175 T HA 0.166 4.516 4.350 0.000 0.000 0.302 175 T C -0.125 174.605 174.700 0.050 0.000 1.031 175 T CA -0.100 62.011 62.100 0.019 0.000 1.127 175 T CB 0.902 69.789 68.868 0.031 0.000 0.952 175 T HN 0.245 nan 8.240 nan 0.000 0.540 176 D N 1.105 121.513 120.400 0.013 0.000 2.402 176 D HA 0.458 5.098 4.640 0.000 0.000 0.252 176 D C 0.343 176.574 176.300 -0.116 0.000 1.294 176 D CA -0.188 53.809 54.000 -0.004 0.000 0.948 176 D CB 0.769 41.592 40.800 0.039 0.000 1.202 176 D HN 0.631 nan 8.370 nan 0.000 0.561 177 G N 0.983 109.616 108.800 -0.279 0.000 2.634 177 G HA2 0.403 4.363 3.960 0.000 0.000 0.255 177 G HA3 0.403 4.363 3.960 0.000 0.000 0.255 177 G C 0.890 175.477 174.900 -0.521 0.000 1.205 177 G CA -0.644 44.170 45.100 -0.478 0.000 0.884 177 G HN 0.450 nan 8.290 nan 0.000 0.549 178 G N -0.516 108.064 108.800 -0.366 0.000 3.263 178 G HA2 0.211 4.171 3.960 0.000 0.000 0.246 178 G HA3 0.211 4.171 3.960 0.000 0.000 0.246 178 G C 0.708 175.556 174.900 -0.087 0.000 0.982 178 G CA -0.375 44.586 45.100 -0.233 0.000 1.897 178 G HN 0.501 nan 8.290 nan 0.000 0.624 179 F N -0.012 119.955 119.950 0.029 0.000 2.234 179 F HA 0.005 4.532 4.527 0.000 0.000 0.299 179 F C 1.217 177.070 175.800 0.089 0.000 1.087 179 F CA 0.263 58.308 58.000 0.075 0.000 1.340 179 F CB 0.414 39.447 39.000 0.055 0.000 1.031 179 F HN 0.015 nan 8.300 nan 0.000 0.500 180 V N -0.052 119.981 119.914 0.198 0.000 2.398 180 V HA 0.204 4.324 4.120 0.000 0.000 0.286 180 V C -0.356 175.739 176.094 0.001 0.000 1.026 180 V CA -0.821 61.554 62.300 0.124 0.000 0.868 180 V CB 1.163 33.032 31.823 0.076 0.000 0.982 180 V HN 0.016 nan 8.190 nan 0.000 0.443 181 H N 1.661 120.777 119.070 0.077 0.000 2.683 181 H HA 0.307 4.863 4.556 0.000 0.000 0.276 181 H C 1.548 176.900 175.328 0.040 0.000 1.564 181 H CA 0.444 56.524 56.048 0.053 0.000 1.590 181 H CB 0.657 30.450 29.762 0.051 0.000 1.692 181 H HN 0.612 nan 8.280 nan 0.000 0.871 182 S N 0.073 115.868 115.700 0.158 0.000 2.356 182 S HA -0.179 4.291 4.470 0.000 0.000 0.223 182 S C 1.335 175.976 174.600 0.068 0.000 1.032 182 S CA 1.534 59.782 58.200 0.081 0.000 1.005 182 S CB -0.287 62.964 63.200 0.084 0.000 0.867 182 S HN 0.815 nan 8.310 nan 0.000 0.449 183 D N 0.932 121.382 120.400 0.083 0.000 2.363 183 D HA 0.138 4.779 4.640 0.000 0.000 0.226 183 D C 1.206 177.537 176.300 0.051 0.000 1.020 183 D CA 0.739 54.773 54.000 0.057 0.000 0.892 183 D CB -0.834 39.997 40.800 0.053 0.000 0.900 183 D HN 0.471 nan 8.370 nan 0.000 0.531 184 G N -0.586 108.252 108.800 0.064 0.000 2.143 184 G HA2 -0.122 3.838 3.960 0.000 0.000 0.248 184 G HA3 -0.122 3.838 3.960 0.000 0.000 0.248 184 G C 0.364 175.299 174.900 0.058 0.000 0.991 184 G CA 0.200 45.331 45.100 0.052 0.000 0.689 184 G HN 0.854 nan 8.290 nan 0.000 0.522 185 A N -0.248 122.622 122.820 0.084 0.000 2.303 185 A HA 0.810 5.130 4.320 0.000 0.000 0.317 185 A C 0.310 177.984 177.584 0.150 0.000 1.149 185 A CA -0.570 51.519 52.037 0.086 0.000 0.822 185 A CB 0.772 19.817 19.000 0.075 0.000 1.131 185 A HN 0.651 nan 8.150 nan 0.000 0.493 186 I N 1.969 122.641 120.570 0.169 0.000 2.321 186 I HA 0.169 4.339 4.170 0.000 0.000 0.291 186 I C 0.772 177.060 176.117 0.285 0.000 0.998 186 I CA -0.156 61.289 61.300 0.241 0.000 1.227 186 I CB 1.624 39.766 38.000 0.237 0.000 1.368 186 I HN 0.657 nan 8.210 nan 0.000 0.466 187 S N 5.137 120.974 115.700 0.227 0.000 2.531 187 S HA 0.021 4.491 4.470 0.000 0.000 0.279 187 S C 1.268 175.890 174.600 0.037 0.000 1.305 187 S CA -0.875 57.415 58.200 0.150 0.000 1.058 187 S CB 0.586 63.879 63.200 0.155 0.000 0.899 187 S HN 0.857 nan 8.310 nan 0.000 0.493 188 C N 5.080 124.299 119.300 -0.134 0.000 2.511 188 C HA 0.193 4.653 4.460 0.000 0.000 0.277 188 C C 1.710 176.574 174.990 -0.210 0.000 1.451 188 C CA -0.226 58.571 59.018 -0.369 0.000 1.735 188 C CB -1.932 25.497 27.740 -0.518 0.000 1.704 188 C HN 0.922 nan 8.230 nan 0.000 0.571 189 H N 0.275 119.357 119.070 0.020 0.000 2.547 189 H HA 0.100 4.656 4.556 0.000 0.000 0.266 189 H C 1.016 176.388 175.328 0.073 0.000 0.988 189 H CA 1.136 57.212 56.048 0.047 0.000 1.147 189 H CB 0.031 29.820 29.762 0.046 0.000 1.365 189 H HN 0.612 nan 8.280 nan 0.000 0.589 190 D N -0.696 119.805 120.400 0.169 0.000 2.461 190 D HA 0.142 4.782 4.640 0.000 0.000 0.266 190 D C 0.067 176.402 176.300 0.058 0.000 1.085 190 D CA 0.274 54.397 54.000 0.204 0.000 0.887 190 D CB 1.129 42.151 40.800 0.369 0.000 1.309 190 D HN 0.135 nan 8.370 nan 0.000 0.498 191 M N 1.010 120.566 119.600 -0.072 0.000 2.060 191 M HA 0.186 4.666 4.480 0.000 0.000 0.275 191 M C -0.139 175.911 176.300 -0.417 0.000 0.919 191 M CA -0.645 54.494 55.300 -0.267 0.000 0.970 191 M CB 1.942 34.353 32.600 -0.314 0.000 1.670 191 M HN -0.132 nan 8.290 nan 0.000 0.440 192 F N 0.418 120.243 119.950 -0.208 0.000 2.451 192 F HA 0.049 4.576 4.527 0.000 0.000 0.299 192 F C 1.078 176.657 175.800 -0.369 0.000 1.101 192 F CA 0.722 58.575 58.000 -0.245 0.000 1.436 192 F CB -0.188 38.771 39.000 -0.069 0.000 1.074 192 F HN 0.514 nan 8.300 nan 0.000 0.553 193 D N -1.266 118.650 120.400 -0.806 0.000 2.636 193 D HA 0.022 4.662 4.640 0.000 0.000 0.270 193 D C 0.185 176.273 176.300 -0.354 0.000 1.430 193 D CA -0.778 52.922 54.000 -0.500 0.000 0.796 193 D CB -1.296 39.320 40.800 -0.306 0.000 1.117 193 D HN 0.287 nan 8.370 nan 0.000 0.480 194 F N -0.352 119.436 119.950 -0.269 0.000 3.074 194 F HA -0.268 4.259 4.527 0.000 0.000 0.289 194 F C 0.757 176.388 175.800 -0.282 0.000 0.863 194 F CA 0.803 58.670 58.000 -0.220 0.000 1.121 194 F CB -1.739 37.179 39.000 -0.137 0.000 1.169 194 F HN 0.324 nan 8.300 nan 0.000 0.570 195 L N -1.821 119.201 121.223 -0.334 0.000 1.998 195 L HA 0.401 4.741 4.340 0.000 0.000 0.194 195 L C 0.557 177.154 176.870 -0.455 0.000 1.198 195 L CA 0.450 55.052 54.840 -0.397 0.000 1.134 195 L CB 0.250 42.003 42.059 -0.510 0.000 2.366 195 L HN 0.090 nan 8.230 nan 0.000 0.504 196 H N 1.140 119.932 119.070 -0.463 0.000 2.511 196 H HA 0.582 5.138 4.556 0.000 0.000 0.346 196 H C -0.658 174.431 175.328 -0.399 0.000 1.128 196 H CA -0.705 55.105 56.048 -0.396 0.000 1.342 196 H CB 1.020 30.576 29.762 -0.342 0.000 1.470 196 H HN 0.122 nan 8.280 nan 0.000 0.546 197 L N 1.965 123.142 121.223 -0.076 0.000 2.418 197 L HA 0.214 4.554 4.340 0.000 0.000 0.265 197 L C 0.979 177.928 176.870 0.132 0.000 1.143 197 L CA -0.585 54.139 54.840 -0.193 0.000 0.809 197 L CB 0.959 42.561 42.059 -0.762 0.000 1.124 197 L HN 0.743 nan 8.230 nan 0.000 0.456 198 T N -1.555 113.050 114.554 0.086 0.000 2.849 198 T HA 0.286 4.636 4.350 0.000 0.000 0.276 198 T C 1.291 175.815 174.700 -0.294 0.000 0.971 198 T CA -0.183 61.955 62.100 0.063 0.000 0.949 198 T CB 1.339 70.287 68.868 0.133 0.000 1.093 198 T HN 0.667 nan 8.240 nan 0.000 0.545 199 G N 0.365 108.866 108.800 -0.498 0.000 2.553 199 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 199 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 199 G C 1.643 176.489 174.900 -0.089 0.000 1.195 199 G CA 0.939 45.780 45.100 -0.432 0.000 0.779 199 G HN 1.089 nan 8.290 nan 0.000 0.577 200 G N 0.904 109.694 108.800 -0.015 0.000 2.529 200 G HA2 -0.073 3.887 3.960 0.000 0.000 0.219 200 G HA3 -0.073 3.887 3.960 0.000 0.000 0.219 200 G C 1.833 176.785 174.900 0.088 0.000 1.177 200 G CA 1.596 46.723 45.100 0.045 0.000 0.773 200 G HN 0.728 nan 8.290 nan 0.000 0.573 201 G N -0.163 108.698 108.800 0.101 0.000 2.459 201 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 201 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 201 G C 1.644 176.647 174.900 0.172 0.000 1.183 201 G CA 1.048 46.264 45.100 0.194 0.000 0.776 201 G HN 0.494 nan 8.290 nan 0.000 0.552 202 Y N 1.292 121.684 120.300 0.152 0.000 2.207 202 Y HA -0.096 4.454 4.550 0.000 0.000 0.287 202 Y C 3.211 179.219 175.900 0.180 0.000 1.156 202 Y CA 0.865 59.087 58.100 0.203 0.000 1.182 202 Y CB -0.105 38.450 38.460 0.158 0.000 0.979 202 Y HN 0.288 nan 8.280 nan 0.000 0.521 203 A N 0.351 123.323 122.820 0.254 0.000 1.908 203 A HA -0.256 4.064 4.320 0.000 0.000 0.218 203 A C 2.095 179.758 177.584 0.131 0.000 1.181 203 A CA 1.995 54.128 52.037 0.159 0.000 0.627 203 A CB -0.510 18.545 19.000 0.092 0.000 0.818 203 A HN 0.440 nan 8.150 nan 0.000 0.445 204 K N -0.938 119.529 120.400 0.111 0.000 2.147 204 K HA -0.036 4.284 4.320 0.000 0.000 0.205 204 K C 1.581 178.233 176.600 0.088 0.000 1.049 204 K CA 1.033 57.343 56.287 0.038 0.000 0.936 204 K CB -0.151 32.288 32.500 -0.103 0.000 0.722 204 K HN 0.354 nan 8.250 nan 0.000 0.446 205 I N 0.457 121.147 120.570 0.201 0.000 2.480 205 I HA -0.168 4.002 4.170 0.000 0.000 0.251 205 I C 2.012 178.269 176.117 0.235 0.000 1.124 205 I CA 0.838 62.275 61.300 0.229 0.000 1.444 205 I CB -0.530 37.681 38.000 0.351 0.000 1.098 205 I HN 0.175 nan 8.210 nan 0.000 0.428 206 C N 0.059 119.538 119.300 0.297 0.000 2.492 206 C HA -0.025 4.435 4.460 0.000 0.000 0.279 206 C C 2.703 177.837 174.990 0.239 0.000 1.335 206 C CA -0.031 59.201 59.018 0.356 0.000 1.734 206 C CB -0.476 27.498 27.740 0.389 0.000 2.027 206 C HN 0.422 nan 8.230 nan 0.000 0.496 207 K N 1.286 121.774 120.400 0.147 0.000 2.015 207 K HA -0.213 4.107 4.320 0.000 0.000 0.220 207 K C -0.572 176.098 176.600 0.118 0.000 1.055 207 K CA 2.346 58.697 56.287 0.107 0.000 0.951 207 K CB -1.233 31.305 32.500 0.064 0.000 0.725 207 K HN 0.344 nan 8.250 nan 0.000 0.449 208 P HA -0.164 nan 4.420 nan 0.000 0.217 208 P C 1.660 179.008 177.300 0.080 0.000 1.150 208 P CA 1.056 64.192 63.100 0.060 0.000 0.832 208 P CB -0.083 31.639 31.700 0.037 0.000 0.787 209 L N -0.283 121.026 121.223 0.143 0.000 2.017 209 L HA -0.156 4.184 4.340 0.000 0.000 0.208 209 L C 2.822 179.845 176.870 0.255 0.000 1.073 209 L CA 1.849 56.793 54.840 0.175 0.000 0.745 209 L CB -1.622 40.585 42.059 0.247 0.000 0.894 209 L HN 0.017 nan 8.230 nan 0.000 0.432 210 H N -0.598 118.611 119.070 0.231 0.000 2.321 210 H HA -0.227 4.329 4.556 0.000 0.000 0.300 210 H C 2.097 177.464 175.328 0.066 0.000 1.087 210 H CA 1.929 58.078 56.048 0.168 0.000 1.319 210 H CB 0.096 29.799 29.762 -0.098 0.000 1.379 210 H HN 0.578 nan 8.280 nan 0.000 0.501 211 E N 0.093 120.215 120.200 -0.130 0.000 2.097 211 E HA -0.197 4.153 4.350 0.000 0.000 0.196 211 E C 2.408 178.925 176.600 -0.139 0.000 1.000 211 E CA 1.287 57.572 56.400 -0.191 0.000 0.804 211 E CB -0.025 29.638 29.700 -0.062 0.000 0.740 211 E HN 0.397 nan 8.360 nan 0.000 0.454 212 L N 0.682 121.868 121.223 -0.062 0.000 2.044 212 L HA -0.085 4.255 4.340 0.000 0.000 0.205 212 L C 2.069 178.904 176.870 -0.059 0.000 1.075 212 L CA 1.408 56.216 54.840 -0.052 0.000 0.747 212 L CB -0.401 41.639 42.059 -0.032 0.000 0.903 212 L HN 0.178 nan 8.230 nan 0.000 0.435 213 I N -0.642 119.909 120.570 -0.032 0.000 2.091 213 I HA -0.387 3.783 4.170 0.000 0.000 0.239 213 I C 2.552 178.637 176.117 -0.055 0.000 1.061 213 I CA 1.922 63.210 61.300 -0.021 0.000 1.317 213 I CB -0.452 37.592 38.000 0.074 0.000 1.031 213 I HN 0.309 nan 8.210 nan 0.000 0.401 214 M N -0.322 119.204 119.600 -0.123 0.000 2.143 214 M HA -0.317 4.163 4.480 0.000 0.000 0.258 214 M C 2.323 178.566 176.300 -0.094 0.000 1.071 214 M CA 1.919 57.135 55.300 -0.139 0.000 1.088 214 M CB -1.118 31.308 32.600 -0.289 0.000 1.360 214 M HN 0.372 nan 8.290 nan 0.000 0.404 215 Q N 0.281 120.026 119.800 -0.093 0.000 1.985 215 Q HA -0.201 4.139 4.340 0.000 0.000 0.207 215 Q C 2.057 178.028 176.000 -0.048 0.000 0.996 215 Q CA 1.536 57.301 55.803 -0.064 0.000 0.851 215 Q CB -0.154 28.549 28.738 -0.058 0.000 0.921 215 Q HN 0.271 nan 8.270 nan 0.000 0.418 216 L N 0.297 121.492 121.223 -0.047 0.000 2.081 216 L HA -0.194 4.146 4.340 0.000 0.000 0.212 216 L C 2.054 178.905 176.870 -0.032 0.000 1.080 216 L CA 1.577 56.393 54.840 -0.040 0.000 0.754 216 L CB -0.778 41.254 42.059 -0.045 0.000 0.893 216 L HN 0.339 nan 8.230 nan 0.000 0.433 217 L N -0.721 120.484 121.223 -0.030 0.000 2.072 217 L HA -0.153 4.187 4.340 0.000 0.000 0.205 217 L C 2.724 179.584 176.870 -0.017 0.000 1.079 217 L CA 1.358 56.187 54.840 -0.018 0.000 0.752 217 L CB -0.968 41.087 42.059 -0.006 0.000 0.906 217 L HN 0.351 nan 8.230 nan 0.000 0.436 218 E N 0.654 120.840 120.200 -0.024 0.000 2.401 218 E HA -0.193 4.157 4.350 0.000 0.000 0.199 218 E C 1.978 178.566 176.600 -0.020 0.000 1.023 218 E CA 1.355 57.742 56.400 -0.022 0.000 0.859 218 E CB -1.019 28.663 29.700 -0.029 0.000 0.780 218 E HN 0.680 nan 8.360 nan 0.000 0.523 219 E N -0.011 120.177 120.200 -0.021 0.000 2.017 219 E HA 0.040 4.390 4.350 0.000 0.000 0.193 219 E C 1.347 177.938 176.600 -0.015 0.000 0.997 219 E CA 1.376 57.765 56.400 -0.019 0.000 0.804 219 E CB -0.219 29.468 29.700 -0.022 0.000 0.757 219 E HN 0.512 nan 8.360 nan 0.000 0.448 220 T N 0.063 114.608 114.554 -0.014 0.000 3.172 220 T HA 0.501 4.851 4.350 0.000 0.000 0.320 220 T C -2.526 172.169 174.700 -0.008 0.000 1.085 220 T CA -0.330 61.764 62.100 -0.010 0.000 1.052 220 T CB 2.296 71.158 68.868 -0.010 0.000 1.107 220 T HN 0.241 nan 8.240 nan 0.000 0.458 221 P HA 0.344 nan 4.420 nan 0.000 0.302 221 P C -0.254 177.045 177.300 -0.003 0.000 1.455 221 P CA -0.105 62.994 63.100 -0.002 0.000 1.200 221 P CB 0.819 32.520 31.700 0.000 0.000 1.586 222 E N 1.294 121.491 120.200 -0.005 0.000 1.998 222 E HA 0.377 4.727 4.350 0.000 0.000 0.257 222 E C 0.072 176.668 176.600 -0.007 0.000 1.038 222 E CA 0.033 56.430 56.400 -0.005 0.000 0.869 222 E CB 0.611 30.308 29.700 -0.005 0.000 1.135 222 E HN 0.337 nan 8.360 nan 0.000 0.430 223 E N 0.000 120.195 120.200 -0.008 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 223 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440