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 1kyi_1_U DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.233 174.600 -0.611 0.000 1.055 2 S CA 0.000 58.080 58.200 -0.201 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 3 E N 1.002 120.546 120.200 -1.093 0.000 2.390 3 E HA 0.573 4.923 4.350 0.000 0.000 0.280 3 E C -0.390 175.757 176.600 -0.755 0.000 0.992 3 E CA -0.579 55.230 56.400 -0.986 0.000 0.790 3 E CB 0.995 29.959 29.700 -1.227 0.000 1.248 3 E HN 0.320 nan 8.360 nan 0.000 0.447 4 M N 0.286 119.655 119.600 -0.386 0.000 2.095 4 M HA 0.127 4.607 4.480 0.000 0.000 0.254 4 M C 0.697 176.943 176.300 -0.089 0.000 1.249 4 M CA 0.688 55.875 55.300 -0.189 0.000 1.084 4 M CB 0.045 32.573 32.600 -0.119 0.000 1.327 4 M HN 0.480 nan 8.290 nan 0.000 0.416 5 T N 0.034 114.586 114.554 -0.004 0.000 2.925 5 T HA 0.364 4.714 4.350 0.000 0.000 0.285 5 T C -1.753 172.972 174.700 0.042 0.000 1.021 5 T CA -2.387 59.752 62.100 0.065 0.000 1.042 5 T CB 1.130 70.039 68.868 0.068 0.000 1.037 5 T HN 0.423 nan 8.240 nan 0.000 0.481 6 P HA -0.141 nan 4.420 nan 0.000 0.216 6 P C 1.357 178.672 177.300 0.025 0.000 1.153 6 P CA 1.060 64.184 63.100 0.039 0.000 0.858 6 P CB 0.220 31.948 31.700 0.046 0.000 0.789 7 R N 0.366 120.882 120.500 0.027 0.000 2.139 7 R HA -0.145 4.195 4.340 0.000 0.000 0.243 7 R C 2.364 178.672 176.300 0.013 0.000 1.145 7 R CA 1.704 57.816 56.100 0.019 0.000 0.976 7 R CB -0.773 29.540 30.300 0.021 0.000 0.866 7 R HN 0.349 nan 8.270 nan 0.000 0.449 8 E N -0.890 119.317 120.200 0.010 0.000 2.122 8 E HA -0.014 4.336 4.350 0.000 0.000 0.190 8 E C 1.848 178.447 176.600 -0.002 0.000 0.977 8 E CA 0.867 57.269 56.400 0.002 0.000 0.820 8 E CB 0.040 29.736 29.700 -0.007 0.000 0.770 8 E HN 0.310 nan 8.360 nan 0.000 0.462 9 I N 0.825 121.392 120.570 -0.005 0.000 2.226 9 I HA -0.243 3.927 4.170 0.000 0.000 0.245 9 I C 2.283 178.399 176.117 -0.001 0.000 1.100 9 I CA 0.725 62.018 61.300 -0.012 0.000 1.374 9 I CB -0.400 37.591 38.000 -0.015 0.000 1.057 9 I HN -0.014 nan 8.210 nan 0.000 0.413 10 V N 0.556 120.474 119.914 0.006 0.000 2.237 10 V HA -0.280 3.840 4.120 0.000 0.000 0.245 10 V C 2.545 178.647 176.094 0.014 0.000 1.046 10 V CA 2.366 64.671 62.300 0.009 0.000 1.007 10 V CB -0.765 31.064 31.823 0.011 0.000 0.638 10 V HN 0.379 nan 8.190 nan 0.000 0.445 11 S N -0.862 114.846 115.700 0.013 0.000 2.440 11 S HA -0.241 4.229 4.470 0.000 0.000 0.238 11 S C 1.922 176.538 174.600 0.026 0.000 1.010 11 S CA 1.616 59.824 58.200 0.013 0.000 0.972 11 S CB -0.295 62.910 63.200 0.009 0.000 0.774 11 S HN 0.738 nan 8.310 nan 0.000 0.501 12 E N 0.421 120.643 120.200 0.037 0.000 2.385 12 E HA 0.103 4.453 4.350 0.000 0.000 0.194 12 E C 1.616 178.301 176.600 0.142 0.000 1.013 12 E CA 0.219 56.665 56.400 0.076 0.000 0.866 12 E CB 0.072 29.799 29.700 0.046 0.000 0.832 12 E HN 0.434 nan 8.360 nan 0.000 0.500 13 L N 0.543 121.820 121.223 0.089 0.000 2.307 13 L HA 0.000 4.340 4.340 0.000 0.000 0.211 13 L C 1.073 178.015 176.870 0.120 0.000 1.099 13 L CA 0.272 55.179 54.840 0.111 0.000 0.816 13 L CB 0.151 42.227 42.059 0.028 0.000 0.952 13 L HN -0.013 nan 8.230 nan 0.000 0.455 14 D N 0.206 120.638 120.400 0.053 0.000 2.379 14 D HA -0.122 4.518 4.640 0.000 0.000 0.243 14 D C 1.644 177.918 176.300 -0.044 0.000 1.088 14 D CA 0.716 54.721 54.000 0.008 0.000 0.925 14 D CB 0.135 40.930 40.800 -0.008 0.000 0.888 14 D HN 0.444 nan 8.370 nan 0.000 0.529 15 Q N -1.376 118.389 119.800 -0.058 0.000 2.316 15 Q HA 0.064 4.404 4.340 0.000 0.000 0.235 15 Q C 0.753 176.486 176.000 -0.445 0.000 0.863 15 Q CA 0.354 55.969 55.803 -0.313 0.000 0.939 15 Q CB 0.497 29.000 28.738 -0.392 0.000 1.108 15 Q HN 0.425 nan 8.270 nan 0.000 0.522 16 H N -1.007 118.052 119.070 -0.019 0.000 2.927 16 H HA 0.289 4.845 4.556 0.000 0.000 0.255 16 H C 0.194 175.509 175.328 -0.022 0.000 0.974 16 H CA 0.147 56.193 56.048 -0.003 0.000 1.199 16 H CB 1.121 30.892 29.762 0.015 0.000 1.447 16 H HN -0.056 nan 8.280 nan 0.000 0.467 17 I N 1.900 122.537 120.570 0.111 0.000 2.697 17 I HA 0.168 4.338 4.170 0.000 0.000 0.279 17 I C -0.852 175.275 176.117 0.017 0.000 1.171 17 I CA -0.742 60.585 61.300 0.046 0.000 1.135 17 I CB 0.886 38.906 38.000 0.034 0.000 1.445 17 I HN 0.072 nan 8.210 nan 0.000 0.541 18 I N 4.118 124.684 120.570 -0.007 0.000 2.588 18 I HA 0.670 4.840 4.170 0.000 0.000 0.283 18 I C 0.855 176.969 176.117 -0.005 0.000 1.119 18 I CA 1.147 62.437 61.300 -0.016 0.000 1.419 18 I CB 0.316 38.295 38.000 -0.035 0.000 1.394 18 I HN 0.673 nan 8.210 nan 0.000 0.562 19 G N 5.346 114.146 108.800 0.001 0.000 2.409 19 G HA2 0.108 4.068 3.960 0.000 0.000 0.421 19 G HA3 0.108 4.068 3.960 0.000 0.000 0.421 19 G C -0.645 174.264 174.900 0.016 0.000 1.259 19 G CA -0.379 44.727 45.100 0.011 0.000 1.011 19 G HN 0.944 nan 8.290 nan 0.000 0.497 20 Q N -2.638 117.176 119.800 0.024 0.000 0.899 20 Q HA 0.060 4.400 4.340 0.000 0.000 0.367 20 Q C 1.120 177.132 176.000 0.019 0.000 1.049 20 Q CA 3.210 59.028 55.803 0.026 0.000 0.458 20 Q CB -1.658 27.097 28.738 0.029 0.000 5.210 20 Q HN 2.862 nan 8.270 nan 0.000 0.435 21 A N -1.393 121.439 122.820 0.019 0.000 3.459 21 A HA -0.015 4.305 4.320 0.000 0.000 0.107 21 A C 0.678 178.272 177.584 0.017 0.000 1.325 21 A CA 0.629 52.675 52.037 0.015 0.000 1.399 21 A CB -0.887 18.121 19.000 0.013 0.000 1.167 21 A HN 0.566 nan 8.150 nan 0.000 0.528 22 D N 1.697 122.108 120.400 0.018 0.000 2.271 22 D HA -0.027 4.613 4.640 0.000 0.000 0.207 22 D C 1.947 178.260 176.300 0.023 0.000 0.983 22 D CA 1.418 55.429 54.000 0.019 0.000 0.878 22 D CB -0.290 40.521 40.800 0.017 0.000 0.920 22 D HN 0.572 nan 8.370 nan 0.000 0.479 23 A N 1.911 124.747 122.820 0.026 0.000 1.834 23 A HA -0.259 4.061 4.320 0.000 0.000 0.216 23 A C 2.168 179.768 177.584 0.026 0.000 1.203 23 A CA 1.741 53.797 52.037 0.032 0.000 0.621 23 A CB -0.486 18.535 19.000 0.035 0.000 0.841 23 A HN 0.138 nan 8.150 nan 0.000 0.446 24 K N -0.650 119.761 120.400 0.018 0.000 2.009 24 K HA -0.156 4.164 4.320 0.000 0.000 0.210 24 K C 2.324 178.933 176.600 0.015 0.000 1.049 24 K CA 1.590 57.884 56.287 0.011 0.000 0.929 24 K CB -0.281 32.224 32.500 0.009 0.000 0.714 24 K HN 0.358 nan 8.250 nan 0.000 0.440 25 R N 0.405 120.915 120.500 0.017 0.000 2.136 25 R HA -0.232 4.108 4.340 0.000 0.000 0.242 25 R C 2.434 178.749 176.300 0.024 0.000 1.131 25 R CA 1.901 58.012 56.100 0.019 0.000 0.937 25 R CB -0.664 29.647 30.300 0.018 0.000 0.863 25 R HN 0.294 nan 8.270 nan 0.000 0.435 26 A N 0.254 123.090 122.820 0.026 0.000 2.015 26 A HA -0.074 4.246 4.320 0.000 0.000 0.219 26 A C 2.307 179.914 177.584 0.037 0.000 1.163 26 A CA 1.238 53.294 52.037 0.032 0.000 0.646 26 A CB -0.189 18.831 19.000 0.033 0.000 0.806 26 A HN 0.159 nan 8.150 nan 0.000 0.448 27 V N -0.414 119.520 119.914 0.033 0.000 2.488 27 V HA -0.143 3.977 4.120 0.000 0.000 0.246 27 V C 2.970 179.077 176.094 0.021 0.000 1.046 27 V CA 1.540 63.858 62.300 0.029 0.000 1.053 27 V CB -1.144 30.686 31.823 0.012 0.000 0.679 27 V HN 0.591 nan 8.190 nan 0.000 0.458 28 A N 1.576 124.407 122.820 0.018 0.000 1.835 28 A HA -0.205 4.115 4.320 0.000 0.000 0.215 28 A C 2.126 179.732 177.584 0.036 0.000 1.199 28 A CA 2.122 54.170 52.037 0.019 0.000 0.615 28 A CB -0.730 18.281 19.000 0.019 0.000 0.838 28 A HN 0.670 nan 8.150 nan 0.000 0.444 29 I N -2.626 117.968 120.570 0.041 0.000 2.800 29 I HA -0.065 4.105 4.170 0.000 0.000 0.266 29 I C 2.071 178.222 176.117 0.056 0.000 1.249 29 I CA 1.259 62.589 61.300 0.050 0.000 1.458 29 I CB -0.408 37.617 38.000 0.042 0.000 1.093 29 I HN 0.199 nan 8.210 nan 0.000 0.466 30 A N 1.338 124.190 122.820 0.053 0.000 1.970 30 A HA 0.021 4.341 4.320 0.000 0.000 0.216 30 A C 2.172 179.794 177.584 0.064 0.000 1.170 30 A CA 1.130 53.203 52.037 0.059 0.000 0.645 30 A CB -0.426 18.610 19.000 0.060 0.000 0.816 30 A HN 0.489 nan 8.150 nan 0.000 0.447 31 L N -0.728 120.529 121.223 0.057 0.000 2.145 31 L HA 0.159 4.499 4.340 0.000 0.000 0.201 31 L C 2.298 179.236 176.870 0.113 0.000 1.075 31 L CA 1.848 56.724 54.840 0.059 0.000 0.773 31 L CB -0.537 41.532 42.059 0.018 0.000 0.936 31 L HN 0.314 nan 8.230 nan 0.000 0.451 32 R N 0.318 120.892 120.500 0.123 0.000 2.117 32 R HA -0.142 4.198 4.340 0.000 0.000 0.243 32 R C 1.619 178.050 176.300 0.218 0.000 1.143 32 R CA 1.873 58.099 56.100 0.210 0.000 0.968 32 R CB -0.659 29.736 30.300 0.157 0.000 0.863 32 R HN 0.444 nan 8.270 nan 0.000 0.444 33 N N -0.006 118.770 118.700 0.126 0.000 2.398 33 N HA -0.012 4.728 4.740 0.000 0.000 0.188 33 N C 0.936 176.494 175.510 0.080 0.000 1.122 33 N CA 0.278 53.376 53.050 0.080 0.000 0.866 33 N CB 0.207 38.724 38.487 0.051 0.000 0.970 33 N HN 0.276 nan 8.380 nan 0.000 0.462 34 R N -1.070 119.503 120.500 0.123 0.000 2.312 34 R HA 0.015 4.355 4.340 0.000 0.000 0.205 34 R C 1.491 177.887 176.300 0.160 0.000 0.904 34 R CA 0.047 56.212 56.100 0.108 0.000 1.052 34 R CB 0.128 30.486 30.300 0.097 0.000 1.014 34 R HN 0.169 nan 8.270 nan 0.000 0.503 35 W N 0.819 122.112 121.300 -0.011 0.000 2.644 35 W HA 0.109 4.769 4.660 0.000 0.000 0.279 35 W C 1.245 177.756 176.519 -0.014 0.000 1.164 35 W CA 0.429 57.766 57.345 -0.015 0.000 1.457 35 W CB 0.077 29.530 29.460 -0.012 0.000 1.087 35 W HN -0.202 nan 8.180 nan 0.000 0.573 36 R N 1.060 121.437 120.500 -0.205 0.000 2.303 36 R HA -0.120 4.220 4.340 0.000 0.000 0.225 36 R C 2.025 178.188 176.300 -0.228 0.000 1.114 36 R CA 1.274 57.145 56.100 -0.382 0.000 1.007 36 R CB -0.867 29.305 30.300 -0.212 0.000 0.861 36 R HN 0.393 nan 8.270 nan 0.000 0.471 37 R N -0.039 120.391 120.500 -0.118 0.000 2.193 37 R HA -0.037 4.303 4.340 0.000 0.000 0.213 37 R C 1.871 178.115 176.300 -0.093 0.000 1.055 37 R CA 0.687 56.739 56.100 -0.080 0.000 0.995 37 R CB -0.020 30.256 30.300 -0.040 0.000 0.893 37 R HN -0.035 nan 8.270 nan 0.000 0.459 38 M N 0.847 120.382 119.600 -0.109 0.000 2.098 38 M HA -0.047 4.433 4.480 0.000 0.000 0.262 38 M C 0.480 176.718 176.300 -0.104 0.000 1.072 38 M CA 1.695 56.950 55.300 -0.076 0.000 1.133 38 M CB 0.109 32.706 32.600 -0.005 0.000 1.344 38 M HN -0.064 nan 8.290 nan 0.000 0.414 39 Q N 0.999 120.688 119.800 -0.186 0.000 3.107 39 Q HA 0.404 4.744 4.340 0.000 0.000 0.268 39 Q C -1.362 174.569 176.000 -0.115 0.000 1.382 39 Q CA 0.533 56.243 55.803 -0.156 0.000 0.927 39 Q CB -0.772 27.829 28.738 -0.228 0.000 1.755 39 Q HN 0.390 nan 8.270 nan 0.000 0.545 40 L N -0.339 120.839 121.223 -0.075 0.000 2.465 40 L HA 0.281 4.621 4.340 0.000 0.000 0.257 40 L C 0.615 177.470 176.870 -0.025 0.000 0.988 40 L CA -1.205 53.606 54.840 -0.050 0.000 0.827 40 L CB 2.008 44.039 42.059 -0.046 0.000 1.397 40 L HN 0.353 nan 8.230 nan 0.000 0.410 41 Q N 0.461 120.254 119.800 -0.012 0.000 2.608 41 Q HA -0.072 4.268 4.340 0.000 0.000 0.400 41 Q C 0.441 176.450 176.000 0.014 0.000 1.147 41 Q CA 0.535 56.338 55.803 -0.001 0.000 0.948 41 Q CB 0.237 28.976 28.738 0.003 0.000 3.498 41 Q HN 0.621 nan 8.270 nan 0.000 0.481 42 E N 0.128 120.342 120.200 0.022 0.000 2.132 42 E HA 0.088 4.438 4.350 0.000 0.000 0.193 42 E C -1.038 175.640 176.600 0.130 0.000 0.951 42 E CA 0.094 56.512 56.400 0.029 0.000 0.843 42 E CB -0.898 28.787 29.700 -0.025 0.000 0.807 42 E HN 0.393 nan 8.360 nan 0.000 0.467 43 P HA -0.105 nan 4.420 nan 0.000 0.211 43 P C 0.243 177.649 177.300 0.177 0.000 1.179 43 P CA 1.230 64.454 63.100 0.208 0.000 0.910 43 P CB -0.005 31.759 31.700 0.105 0.000 0.785 44 L N -0.580 120.692 121.223 0.081 0.000 2.912 44 L HA 0.168 4.508 4.340 0.000 0.000 0.246 44 L C 1.778 178.667 176.870 0.031 0.000 1.371 44 L CA 0.460 55.320 54.840 0.034 0.000 1.196 44 L CB -0.677 41.389 42.059 0.011 0.000 1.596 44 L HN 0.039 nan 8.230 nan 0.000 0.429 45 R N -0.820 119.725 120.500 0.076 0.000 3.001 45 R HA -0.024 4.316 4.340 0.000 0.000 0.160 45 R C 1.980 178.316 176.300 0.061 0.000 0.830 45 R CA -0.038 56.088 56.100 0.044 0.000 1.363 45 R CB 0.136 30.458 30.300 0.037 0.000 1.669 45 R HN 0.535 nan 8.270 nan 0.000 0.553 46 H N 1.393 120.478 119.070 0.025 0.000 2.547 46 H HA 0.083 4.639 4.556 0.000 0.000 0.266 46 H C -0.830 174.638 175.328 0.232 0.000 0.988 46 H CA 0.573 56.687 56.048 0.110 0.000 1.147 46 H CB 0.163 29.985 29.762 0.100 0.000 1.365 46 H HN 0.365 nan 8.280 nan 0.000 0.589 47 E N 0.041 120.120 120.200 -0.201 0.000 2.460 47 E HA 0.457 4.807 4.350 0.000 0.000 0.249 47 E C -1.291 175.288 176.600 -0.035 0.000 0.962 47 E CA -1.007 55.292 56.400 -0.169 0.000 0.787 47 E CB 1.565 31.039 29.700 -0.377 0.000 1.341 47 E HN 0.045 nan 8.360 nan 0.000 0.407 48 V N 2.535 122.488 119.914 0.065 0.000 4.752 48 V HA 0.064 4.184 4.120 0.000 0.000 0.321 48 V C -0.852 175.313 176.094 0.118 0.000 1.055 48 V CA -0.191 62.144 62.300 0.058 0.000 1.683 48 V CB 0.962 32.803 31.823 0.030 0.000 0.508 48 V HN 0.728 nan 8.190 nan 0.000 0.468 49 T N 6.405 121.018 114.554 0.099 0.000 2.934 49 T HA 0.236 4.586 4.350 0.000 0.000 0.306 49 T C -2.332 172.433 174.700 0.108 0.000 1.042 49 T CA 0.118 62.285 62.100 0.112 0.000 1.145 49 T CB 0.775 69.680 68.868 0.061 0.000 0.982 49 T HN 0.564 nan 8.240 nan 0.000 0.544 50 P HA 0.082 nan 4.420 nan 0.000 0.266 50 P C -0.217 177.144 177.300 0.101 0.000 1.195 50 P CA -0.310 62.856 63.100 0.110 0.000 0.768 50 P CB 0.385 32.155 31.700 0.116 0.000 0.838 51 K N 3.508 123.957 120.400 0.081 0.000 2.110 51 K HA 0.140 4.460 4.320 0.000 0.000 0.260 51 K C 0.279 176.930 176.600 0.086 0.000 1.126 51 K CA 0.085 56.414 56.287 0.071 0.000 1.005 51 K CB -0.819 31.713 32.500 0.052 0.000 1.336 51 K HN 0.428 nan 8.250 nan 0.000 0.369 52 N N 2.204 120.969 118.700 0.108 0.000 2.305 52 N HA -0.001 4.739 4.740 0.000 0.000 0.232 52 N C 0.381 175.953 175.510 0.104 0.000 1.274 52 N CA 0.564 53.696 53.050 0.137 0.000 0.870 52 N CB 0.745 39.331 38.487 0.166 0.000 1.105 52 N HN 0.331 nan 8.380 nan 0.000 0.436 53 I N 1.094 121.738 120.570 0.123 0.000 2.603 53 I HA 0.364 4.534 4.170 0.000 0.000 0.300 53 I C -0.271 175.903 176.117 0.095 0.000 1.017 53 I CA -0.675 60.685 61.300 0.100 0.000 1.098 53 I CB 1.667 39.735 38.000 0.113 0.000 1.279 53 I HN 0.133 nan 8.210 nan 0.000 0.437 54 L N 5.766 127.019 121.223 0.050 0.000 2.377 54 L HA 0.488 4.828 4.340 0.000 0.000 0.270 54 L C -0.688 176.188 176.870 0.011 0.000 0.991 54 L CA -0.310 54.539 54.840 0.014 0.000 0.851 54 L CB 1.453 43.474 42.059 -0.064 0.000 1.218 54 L HN 0.514 nan 8.230 nan 0.000 0.420 55 M N 5.015 124.656 119.600 0.069 0.000 2.084 55 M HA 0.426 4.906 4.480 0.000 0.000 0.351 55 M C -0.579 175.761 176.300 0.067 0.000 1.240 55 M CA -0.140 55.210 55.300 0.084 0.000 1.083 55 M CB 1.122 33.823 32.600 0.168 0.000 1.593 55 M HN 0.422 nan 8.290 nan 0.000 0.463 56 I N 3.214 123.797 120.570 0.022 0.000 2.328 56 I HA 0.683 4.853 4.170 0.000 0.000 0.287 56 I C 0.457 176.619 176.117 0.074 0.000 1.012 56 I CA -0.344 60.975 61.300 0.031 0.000 1.195 56 I CB 1.147 39.102 38.000 -0.076 0.000 1.350 56 I HN 0.793 nan 8.210 nan 0.000 0.464 57 G N 5.788 114.657 108.800 0.114 0.000 2.576 57 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 57 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 57 G C -3.156 171.810 174.900 0.109 0.000 1.442 57 G CA -0.899 44.262 45.100 0.102 0.000 0.792 57 G HN 0.202 nan 8.290 nan 0.000 0.491 58 P HA 0.198 nan 4.420 nan 0.000 0.304 58 P C 0.131 177.485 177.300 0.092 0.000 1.332 58 P CA 0.408 63.561 63.100 0.089 0.000 0.807 58 P CB 0.310 32.063 31.700 0.089 0.000 1.545 59 T N -0.699 113.906 114.554 0.085 0.000 2.815 59 T HA 0.519 4.869 4.350 0.000 0.000 0.289 59 T C 0.270 175.023 174.700 0.089 0.000 1.000 59 T CA 0.271 62.420 62.100 0.081 0.000 0.958 59 T CB 0.572 69.478 68.868 0.063 0.000 0.944 59 T HN 0.747 nan 8.240 nan 0.000 0.442 60 G N 1.830 110.682 108.800 0.087 0.000 2.164 60 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 60 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 60 G C 0.639 175.591 174.900 0.087 0.000 1.031 60 G CA 0.143 45.287 45.100 0.074 0.000 0.730 60 G HN 1.096 nan 8.290 nan 0.000 0.501 61 V N -3.393 116.577 119.914 0.094 0.000 3.661 61 V HA 0.687 4.807 4.120 0.000 0.000 0.271 61 V C 1.579 177.715 176.094 0.070 0.000 1.315 61 V CA 1.000 63.356 62.300 0.094 0.000 1.072 61 V CB 0.475 32.359 31.823 0.102 0.000 0.830 61 V HN 2.195 nan 8.190 nan 0.000 0.443 62 G N 0.969 109.811 108.800 0.070 0.000 2.245 62 G HA2 -0.148 3.812 3.960 0.000 0.000 0.130 62 G HA3 -0.148 3.812 3.960 0.000 0.000 0.130 62 G C 0.325 175.268 174.900 0.072 0.000 1.040 62 G CA 0.200 45.333 45.100 0.054 0.000 0.713 62 G HN 0.420 nan 8.290 nan 0.000 0.488 63 K N -0.686 119.791 120.400 0.127 0.000 2.186 63 K HA 0.065 4.385 4.320 0.000 0.000 0.202 63 K C 2.252 178.976 176.600 0.207 0.000 1.052 63 K CA 1.434 57.846 56.287 0.209 0.000 0.965 63 K CB 0.121 32.792 32.500 0.284 0.000 0.746 63 K HN 0.292 nan 8.250 nan 0.000 0.457 64 T N 1.034 115.673 114.554 0.142 0.000 3.031 64 T HA 0.003 4.353 4.350 0.000 0.000 0.254 64 T C 1.501 176.095 174.700 -0.176 0.000 1.060 64 T CA 0.517 62.579 62.100 -0.062 0.000 1.135 64 T CB 0.160 69.142 68.868 0.190 0.000 0.896 64 T HN 0.088 nan 8.240 nan 0.000 0.472 65 E N 1.601 121.757 120.200 -0.074 0.000 2.038 65 E HA -0.037 4.313 4.350 0.000 0.000 0.195 65 E C 2.104 178.603 176.600 -0.168 0.000 1.000 65 E CA 0.970 57.312 56.400 -0.096 0.000 0.803 65 E CB -0.385 29.294 29.700 -0.034 0.000 0.750 65 E HN 0.492 nan 8.360 nan 0.000 0.448 66 I N 0.696 121.187 120.570 -0.132 0.000 2.850 66 I HA -0.213 3.957 4.170 0.000 0.000 0.266 66 I C 2.064 178.047 176.117 -0.225 0.000 1.257 66 I CA 0.763 61.981 61.300 -0.136 0.000 1.465 66 I CB -0.223 37.742 38.000 -0.057 0.000 1.091 66 I HN -0.019 nan 8.210 nan 0.000 0.467 67 A N 0.285 122.888 122.820 -0.361 0.000 2.115 67 A HA 0.002 4.322 4.320 0.000 0.000 0.211 67 A C 2.397 179.497 177.584 -0.807 0.000 1.169 67 A CA 0.225 51.977 52.037 -0.475 0.000 0.787 67 A CB -0.151 18.352 19.000 -0.829 0.000 0.858 67 A HN 0.292 nan 8.150 nan 0.000 0.474 68 R N -0.735 119.336 120.500 -0.715 0.000 2.090 68 R HA 0.087 4.427 4.340 0.000 0.000 0.219 68 R C 0.948 176.898 176.300 -0.583 0.000 1.100 68 R CA 0.186 55.770 56.100 -0.861 0.000 0.991 68 R CB -0.014 30.056 30.300 -0.384 0.000 0.893 68 R HN 0.103 nan 8.270 nan 0.000 0.443 69 R N 1.063 121.319 120.500 -0.406 0.000 2.535 69 R HA 0.023 4.363 4.340 0.000 0.000 0.233 69 R C 0.415 176.531 176.300 -0.308 0.000 1.202 69 R CA 0.316 56.200 56.100 -0.360 0.000 1.205 69 R CB -0.138 29.955 30.300 -0.345 0.000 1.153 69 R HN 0.236 nan 8.270 nan 0.000 0.512 70 L N -1.752 119.260 121.223 -0.352 0.000 3.519 70 L HA 0.319 4.659 4.340 0.000 0.000 0.323 70 L C 0.818 177.513 176.870 -0.291 0.000 1.289 70 L CA 0.172 54.854 54.840 -0.263 0.000 1.039 70 L CB 0.772 42.706 42.059 -0.209 0.000 1.438 70 L HN 0.010 nan 8.230 nan 0.000 0.619 71 A N -1.123 121.459 122.820 -0.396 0.000 2.211 71 A HA 0.336 4.657 4.320 0.000 0.000 0.208 71 A C 1.798 179.251 177.584 -0.218 0.000 1.250 71 A CA 0.027 51.857 52.037 -0.346 0.000 0.935 71 A CB 0.237 18.840 19.000 -0.662 0.000 0.982 71 A HN 0.109 nan 8.150 nan 0.000 0.490 72 K N -0.558 119.702 120.400 -0.234 0.000 2.286 72 K HA 0.297 4.617 4.320 0.000 0.000 0.203 72 K C 0.227 176.737 176.600 -0.148 0.000 1.078 72 K CA 0.467 56.654 56.287 -0.166 0.000 0.957 72 K CB -0.293 32.105 32.500 -0.170 0.000 1.018 72 K HN 0.323 nan 8.250 nan 0.000 0.484 73 L N 1.105 122.223 121.223 -0.175 0.000 2.855 73 L HA 0.149 4.489 4.340 0.000 0.000 0.245 73 L C 0.770 177.564 176.870 -0.126 0.000 1.276 73 L CA 0.257 55.013 54.840 -0.140 0.000 1.118 73 L CB -0.209 41.760 42.059 -0.150 0.000 1.444 73 L HN 0.168 nan 8.230 nan 0.000 0.440 74 A N -1.347 121.398 122.820 -0.125 0.000 2.584 74 A HA 0.070 4.390 4.320 0.000 0.000 0.164 74 A C 0.617 178.138 177.584 -0.105 0.000 1.688 74 A CA -0.256 51.710 52.037 -0.118 0.000 1.136 74 A CB -0.483 18.449 19.000 -0.114 0.000 1.290 74 A HN 0.305 nan 8.150 nan 0.000 0.420 75 N N -0.228 118.411 118.700 -0.102 0.000 2.456 75 N HA 0.030 4.770 4.740 0.000 0.000 0.297 75 N C -0.427 175.048 175.510 -0.059 0.000 1.441 75 N CA 0.486 53.489 53.050 -0.079 0.000 0.649 75 N CB -0.362 38.083 38.487 -0.070 0.000 0.983 75 N HN 1.791 nan 8.380 nan 0.000 0.488 76 A N 3.863 126.657 122.820 -0.043 0.000 2.599 76 A HA 0.589 4.909 4.320 0.000 0.000 0.294 76 A C -2.945 174.653 177.584 0.024 0.000 1.055 76 A CA -0.921 51.107 52.037 -0.014 0.000 0.683 76 A CB 1.270 20.261 19.000 -0.015 0.000 1.278 76 A HN 0.246 nan 8.150 nan 0.000 0.412 77 P HA 0.362 nan 4.420 nan 0.000 0.262 77 P C -1.064 176.319 177.300 0.138 0.000 1.199 77 P CA 0.637 63.770 63.100 0.055 0.000 0.763 77 P CB -0.033 31.672 31.700 0.009 0.000 0.790 78 F N 5.457 125.384 119.950 -0.038 0.000 2.556 78 F HA 0.787 5.314 4.527 0.000 0.000 0.327 78 F C -0.809 174.990 175.800 -0.002 0.000 1.059 78 F CA -1.317 56.667 58.000 -0.028 0.000 0.953 78 F CB 1.283 40.258 39.000 -0.042 0.000 1.227 78 F HN 0.159 nan 8.300 nan 0.000 0.478 79 I N 3.414 123.492 120.570 -0.820 0.000 2.739 79 I HA 0.281 4.451 4.170 0.000 0.000 0.287 79 I C -2.003 173.751 176.117 -0.606 0.000 1.558 79 I CA -0.453 60.523 61.300 -0.541 0.000 1.050 79 I CB 1.741 39.612 38.000 -0.216 0.000 1.432 79 I HN 0.616 nan 8.210 nan 0.000 0.432 80 K N 6.696 126.881 120.400 -0.358 0.000 2.221 80 K HA 0.908 5.228 4.320 0.000 0.000 0.258 80 K C -1.536 175.036 176.600 -0.046 0.000 0.944 80 K CA -0.671 55.553 56.287 -0.105 0.000 0.823 80 K CB 1.673 34.217 32.500 0.073 0.000 1.113 80 K HN 0.545 nan 8.250 nan 0.000 0.431 81 V N 0.047 119.938 119.914 -0.039 0.000 2.888 81 V HA 0.546 4.666 4.120 0.000 0.000 0.309 81 V C -1.204 174.853 176.094 -0.061 0.000 1.114 81 V CA -0.926 61.350 62.300 -0.039 0.000 0.940 81 V CB 1.667 33.472 31.823 -0.030 0.000 1.021 81 V HN 0.926 nan 8.190 nan 0.000 0.426 82 E N 2.783 122.956 120.200 -0.044 0.000 2.191 82 E HA 0.748 5.098 4.350 0.000 0.000 0.263 82 E C 0.210 176.784 176.600 -0.043 0.000 0.881 82 E CA -0.509 55.860 56.400 -0.052 0.000 0.757 82 E CB 1.962 31.642 29.700 -0.034 0.000 1.147 82 E HN 1.276 nan 8.360 nan 0.000 0.414 96 V N 1.391 121.305 119.914 0.000 0.000 3.212 96 V HA 0.097 4.217 4.120 0.000 0.000 0.244 96 V C 0.897 177.000 176.094 0.014 0.000 1.151 96 V CA 0.998 63.299 62.300 0.002 0.000 1.119 96 V CB 0.035 31.854 31.823 -0.007 0.000 0.838 96 V HN 0.663 nan 8.190 nan 0.000 0.470 97 D N 1.236 121.645 120.400 0.015 0.000 2.347 97 D HA -0.059 4.581 4.640 0.000 0.000 0.215 97 D C 2.009 178.323 176.300 0.024 0.000 0.976 97 D CA 1.354 55.368 54.000 0.023 0.000 0.884 97 D CB 0.098 40.910 40.800 0.020 0.000 0.915 97 D HN 0.590 nan 8.370 nan 0.000 0.526 98 S N -0.219 115.491 115.700 0.017 0.000 2.754 98 S HA 0.114 4.584 4.470 0.000 0.000 0.223 98 S C 1.612 176.220 174.600 0.012 0.000 0.951 98 S CA -0.223 57.985 58.200 0.015 0.000 0.954 98 S CB -0.423 62.783 63.200 0.010 0.000 0.780 98 S HN 0.201 nan 8.310 nan 0.000 0.509 99 I N 0.025 120.608 120.570 0.021 0.000 3.462 99 I HA 0.121 4.291 4.170 0.000 0.000 0.290 99 I C 1.556 177.686 176.117 0.021 0.000 1.236 99 I CA 0.241 61.554 61.300 0.022 0.000 1.418 99 I CB 0.035 38.062 38.000 0.046 0.000 1.102 99 I HN 0.304 nan 8.210 nan 0.000 0.441 100 I N 0.565 121.152 120.570 0.029 0.000 2.867 100 I HA -0.049 4.121 4.170 0.000 0.000 0.265 100 I C 2.436 178.552 176.117 -0.002 0.000 1.162 100 I CA 1.001 62.312 61.300 0.019 0.000 1.471 100 I CB -0.794 37.230 38.000 0.039 0.000 1.123 100 I HN 0.194 nan 8.210 nan 0.000 0.440 101 R N 0.912 121.415 120.500 0.005 0.000 2.285 101 R HA -0.142 4.198 4.340 0.000 0.000 0.213 101 R C 0.989 177.279 176.300 -0.016 0.000 1.068 101 R CA 1.108 57.208 56.100 0.000 0.000 1.004 101 R CB 0.154 30.465 30.300 0.018 0.000 0.873 101 R HN 0.241 nan 8.270 nan 0.000 0.467 102 D N -0.509 119.880 120.400 -0.018 0.000 2.388 102 D HA -0.051 4.589 4.640 0.000 0.000 0.208 102 D C 1.277 177.554 176.300 -0.039 0.000 1.035 102 D CA 0.209 54.194 54.000 -0.025 0.000 0.875 102 D CB 0.241 41.029 40.800 -0.020 0.000 0.984 102 D HN 0.123 nan 8.370 nan 0.000 0.508 103 L N 0.344 121.542 121.223 -0.042 0.000 2.313 103 L HA 0.054 4.394 4.340 0.000 0.000 0.214 103 L C 1.783 178.617 176.870 -0.061 0.000 1.119 103 L CA 1.405 56.216 54.840 -0.047 0.000 0.809 103 L CB -0.257 41.775 42.059 -0.046 0.000 0.933 103 L HN -0.123 nan 8.230 nan 0.000 0.449 104 T N -1.333 113.167 114.554 -0.090 0.000 2.976 104 T HA -0.052 4.298 4.350 0.000 0.000 0.257 104 T C 1.117 175.689 174.700 -0.213 0.000 1.051 104 T CA 1.167 63.167 62.100 -0.167 0.000 1.141 104 T CB -0.096 68.641 68.868 -0.218 0.000 0.881 104 T HN 0.246 nan 8.240 nan 0.000 0.461 105 D N 0.767 121.080 120.400 -0.145 0.000 2.371 105 D HA 0.052 4.692 4.640 0.000 0.000 0.221 105 D C 1.710 177.981 176.300 -0.049 0.000 0.986 105 D CA 0.368 54.313 54.000 -0.093 0.000 0.899 105 D CB 0.035 40.816 40.800 -0.032 0.000 0.902 105 D HN 0.239 nan 8.370 nan 0.000 0.530 106 S N -1.017 114.654 115.700 -0.048 0.000 2.559 106 S HA 0.315 4.785 4.470 0.000 0.000 0.226 106 S C 1.526 176.115 174.600 -0.018 0.000 1.000 106 S CA 0.100 58.289 58.200 -0.017 0.000 0.948 106 S CB 0.240 63.439 63.200 -0.002 0.000 0.870 106 S HN 0.168 nan 8.310 nan 0.000 0.497 107 A N 1.064 123.857 122.820 -0.046 0.000 2.275 107 A HA 0.414 4.734 4.320 0.000 0.000 0.212 107 A C 1.070 178.636 177.584 -0.030 0.000 1.201 107 A CA 0.091 52.105 52.037 -0.039 0.000 0.843 107 A CB -0.161 18.803 19.000 -0.061 0.000 0.873 107 A HN 0.503 nan 8.150 nan 0.000 0.492 108 M N -0.046 119.539 119.600 -0.025 0.000 3.007 108 M HA 0.223 4.703 4.480 0.000 0.000 0.288 108 M C 0.065 176.368 176.300 0.004 0.000 1.246 108 M CA 0.470 55.770 55.300 -0.001 0.000 1.040 108 M CB -0.588 32.022 32.600 0.016 0.000 1.254 108 M HN 0.281 nan 8.290 nan 0.000 0.517 109 K N -0.510 119.890 120.400 -0.000 0.000 2.438 109 K HA 0.360 4.680 4.320 0.000 0.000 0.206 109 K C 1.091 177.688 176.600 -0.004 0.000 1.081 109 K CA 0.141 56.428 56.287 0.000 0.000 1.053 109 K CB 1.497 33.998 32.500 0.002 0.000 0.908 109 K HN 0.281 nan 8.250 nan 0.000 0.556 110 L N -1.467 119.754 121.223 -0.004 0.000 2.603 110 L HA 0.101 4.441 4.340 0.000 0.000 0.189 110 L C 1.774 178.644 176.870 -0.001 0.000 1.082 110 L CA 0.001 54.837 54.840 -0.006 0.000 0.921 110 L CB -0.229 41.824 42.059 -0.011 0.000 1.694 110 L HN -0.221 nan 8.230 nan 0.000 0.491 111 V N 0.470 120.386 119.914 0.003 0.000 2.490 111 V HA -0.181 3.939 4.120 0.000 0.000 0.250 111 V C 1.840 177.943 176.094 0.016 0.000 1.061 111 V CA 1.870 64.176 62.300 0.011 0.000 1.064 111 V CB -0.471 31.363 31.823 0.018 0.000 0.670 111 V HN 0.362 nan 8.190 nan 0.000 0.461 112 R N -1.207 119.302 120.500 0.016 0.000 2.615 112 R HA 0.237 4.577 4.340 0.000 0.000 0.448 112 R C 1.169 177.476 176.300 0.012 0.000 1.009 112 R CA 0.116 56.227 56.100 0.018 0.000 1.111 112 R CB 0.430 30.748 30.300 0.029 0.000 1.461 112 R HN 0.477 nan 8.270 nan 0.000 0.587 113 Q N -0.938 118.865 119.800 0.006 0.000 2.046 113 Q HA 0.110 4.450 4.340 0.000 0.000 0.226 113 Q C 0.819 176.817 176.000 -0.002 0.000 0.755 113 Q CA 0.063 55.868 55.803 0.003 0.000 0.924 113 Q CB 0.818 29.558 28.738 0.002 0.000 1.188 113 Q HN 0.276 nan 8.270 nan 0.000 0.450 114 Q N -0.303 119.495 119.800 -0.003 0.000 2.185 114 Q HA 0.168 4.508 4.340 0.000 0.000 0.234 114 Q C -0.134 175.863 176.000 -0.005 0.000 0.819 114 Q CA 0.122 55.921 55.803 -0.007 0.000 0.961 114 Q CB 0.980 29.711 28.738 -0.012 0.000 1.140 114 Q HN 0.164 nan 8.270 nan 0.000 0.492 115 E N 0.273 120.473 120.200 -0.001 0.000 2.869 115 E HA 0.208 4.558 4.350 0.000 0.000 0.207 115 E C 0.235 176.837 176.600 0.003 0.000 0.986 115 E CA -0.008 56.392 56.400 0.001 0.000 1.131 115 E CB 0.955 30.657 29.700 0.004 0.000 1.098 115 E HN 0.308 nan 8.360 nan 0.000 0.459 116 I N -1.137 119.434 120.570 0.002 0.000 4.983 116 I HA 0.207 4.377 4.170 0.000 0.000 0.346 116 I C 0.457 176.574 176.117 0.000 0.000 1.261 116 I CA 0.318 61.620 61.300 0.002 0.000 1.406 116 I CB 0.924 38.927 38.000 0.005 0.000 1.529 116 I HN 0.030 nan 8.210 nan 0.000 0.524 117 A N 0.764 123.583 122.820 -0.002 0.000 2.701 117 A HA 0.367 4.687 4.320 0.000 0.000 0.297 117 A C 0.948 178.529 177.584 -0.005 0.000 1.197 117 A CA -0.159 51.876 52.037 -0.004 0.000 0.963 117 A CB 0.038 19.035 19.000 -0.005 0.000 1.175 117 A HN 0.356 nan 8.150 nan 0.000 0.531 118 K N -1.451 118.946 120.400 -0.004 0.000 3.130 118 K HA 0.061 4.381 4.320 0.000 0.000 0.201 118 K C 0.271 176.869 176.600 -0.003 0.000 1.981 118 K CA 0.237 56.521 56.287 -0.005 0.000 1.473 118 K CB -0.050 32.445 32.500 -0.007 0.000 2.283 118 K HN 0.219 nan 8.250 nan 0.000 0.609 119 N N 1.915 120.614 118.700 -0.002 0.000 2.268 119 N HA 0.020 4.760 4.740 0.000 0.000 0.204 119 N C -0.367 175.144 175.510 0.000 0.000 1.124 119 N CA 0.036 53.086 53.050 -0.001 0.000 0.838 119 N CB 0.243 38.730 38.487 0.001 0.000 0.994 119 N HN 0.194 nan 8.380 nan 0.000 0.489 234 L N 1.638 122.862 121.223 0.002 0.000 2.728 234 L HA -0.211 4.129 4.340 0.000 0.000 0.527 234 L C 0.436 177.308 176.870 0.003 0.000 1.002 234 L CA -0.013 54.829 54.840 0.002 0.000 1.273 234 L CB -0.454 41.607 42.059 0.003 0.000 1.435 234 L HN 0.630 nan 8.230 nan 0.000 0.711 235 I N 2.017 122.588 120.570 0.002 0.000 3.691 235 I HA 0.029 4.199 4.170 0.000 0.000 0.226 235 I C 0.911 177.030 176.117 0.003 0.000 1.020 235 I CA 0.440 61.741 61.300 0.002 0.000 1.479 235 I CB -0.149 37.852 38.000 0.001 0.000 1.350 235 I HN 0.800 nan 8.210 nan 0.000 0.438 236 N N 1.456 120.157 118.700 0.002 0.000 2.527 236 N HA -0.143 4.597 4.740 0.000 0.000 0.293 236 N C -2.257 173.255 175.510 0.002 0.000 1.283 236 N CA -0.578 52.473 53.050 0.002 0.000 0.702 236 N CB -0.405 38.084 38.487 0.004 0.000 0.937 236 N HN 0.251 nan 8.380 nan 0.000 0.536 237 P HA -0.099 nan 4.420 nan 0.000 0.206 237 P C 0.769 178.064 177.300 -0.007 0.000 1.212 237 P CA 0.685 63.782 63.100 -0.006 0.000 0.919 237 P CB 0.175 31.869 31.700 -0.010 0.000 0.755 238 E N 0.051 120.245 120.200 -0.009 0.000 2.510 238 E HA -0.178 4.172 4.350 0.000 0.000 0.202 238 E C 1.638 178.239 176.600 0.000 0.000 1.072 238 E CA 0.613 57.008 56.400 -0.010 0.000 0.883 238 E CB -0.398 29.296 29.700 -0.010 0.000 0.818 238 E HN 0.365 nan 8.360 nan 0.000 0.548 239 E N 1.150 121.353 120.200 0.004 0.000 2.000 239 E HA -0.159 4.191 4.350 0.000 0.000 0.199 239 E C 1.264 177.873 176.600 0.016 0.000 1.011 239 E CA 1.017 57.422 56.400 0.009 0.000 0.836 239 E CB -0.191 29.514 29.700 0.008 0.000 0.778 239 E HN 0.135 nan 8.360 nan 0.000 0.462 240 L N 1.434 122.670 121.223 0.021 0.000 2.737 240 L HA 0.023 4.363 4.340 0.000 0.000 0.246 240 L C 1.652 178.552 176.870 0.050 0.000 1.153 240 L CA 0.676 55.535 54.840 0.032 0.000 0.920 240 L CB -0.422 41.657 42.059 0.034 0.000 1.090 240 L HN 0.017 nan 8.230 nan 0.000 0.430 241 K N -0.046 120.379 120.400 0.041 0.000 2.147 241 K HA -0.150 4.170 4.320 0.000 0.000 0.205 241 K C 1.749 178.393 176.600 0.074 0.000 1.049 241 K CA 0.945 57.267 56.287 0.058 0.000 0.936 241 K CB 0.058 32.568 32.500 0.017 0.000 0.722 241 K HN 0.322 nan 8.250 nan 0.000 0.446 242 Q N 0.245 120.075 119.800 0.050 0.000 2.222 242 Q HA 0.024 4.364 4.340 0.000 0.000 0.206 242 Q C 1.216 177.241 176.000 0.042 0.000 0.877 242 Q CA 0.326 56.156 55.803 0.046 0.000 0.958 242 Q CB 0.456 29.214 28.738 0.033 0.000 1.075 242 Q HN -0.071 nan 8.270 nan 0.000 0.483 243 K N -1.176 119.251 120.400 0.045 0.000 2.308 243 K HA 0.259 4.579 4.320 0.000 0.000 0.197 243 K C 1.436 178.056 176.600 0.034 0.000 1.049 243 K CA 0.997 57.306 56.287 0.036 0.000 0.991 243 K CB -0.012 32.507 32.500 0.033 0.000 0.836 243 K HN 0.177 nan 8.250 nan 0.000 0.500 244 A N 0.979 123.828 122.820 0.047 0.000 1.854 244 A HA -0.002 4.318 4.320 0.000 0.000 0.214 244 A C 2.049 179.639 177.584 0.010 0.000 1.192 244 A CA 1.347 53.396 52.037 0.021 0.000 0.611 244 A CB -0.699 18.314 19.000 0.020 0.000 0.832 244 A HN 0.269 nan 8.150 nan 0.000 0.442 245 I N 0.319 120.908 120.570 0.031 0.000 2.300 245 I HA -0.333 3.837 4.170 0.000 0.000 0.252 245 I C 1.674 177.809 176.117 0.029 0.000 1.119 245 I CA 1.820 63.139 61.300 0.031 0.000 1.384 245 I CB -0.593 37.435 38.000 0.047 0.000 1.062 245 I HN 0.313 nan 8.210 nan 0.000 0.426 246 D N 1.074 121.491 120.400 0.028 0.000 2.137 246 D HA -0.049 4.591 4.640 0.000 0.000 0.202 246 D C 2.166 178.478 176.300 0.020 0.000 0.970 246 D CA 1.286 55.302 54.000 0.027 0.000 0.837 246 D CB -0.181 40.634 40.800 0.025 0.000 0.981 246 D HN 0.298 nan 8.370 nan 0.000 0.475 247 A N -0.001 122.826 122.820 0.011 0.000 2.248 247 A HA 0.044 4.364 4.320 0.000 0.000 0.210 247 A C 1.810 179.393 177.584 -0.001 0.000 1.174 247 A CA 0.710 52.749 52.037 0.003 0.000 0.750 247 A CB -0.081 18.917 19.000 -0.003 0.000 0.780 247 A HN 0.149 nan 8.150 nan 0.000 0.478 248 V N -1.462 118.453 119.914 0.002 0.000 2.950 248 V HA -0.043 4.077 4.120 0.000 0.000 0.231 248 V C 1.937 178.037 176.094 0.010 0.000 1.205 248 V CA 0.889 63.185 62.300 -0.005 0.000 1.239 248 V CB -0.590 31.223 31.823 -0.017 0.000 1.050 248 V HN 0.517 nan 8.190 nan 0.000 0.498 249 E N 0.312 120.531 120.200 0.032 0.000 2.273 249 E HA -0.320 4.030 4.350 0.000 0.000 0.198 249 E C 1.945 178.600 176.600 0.091 0.000 1.002 249 E CA 1.704 58.147 56.400 0.072 0.000 0.828 249 E CB 0.080 29.836 29.700 0.093 0.000 0.747 249 E HN 0.519 nan 8.360 nan 0.000 0.491 250 Q N 0.547 120.378 119.800 0.052 0.000 2.389 250 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 250 Q C -0.018 176.001 176.000 0.032 0.000 0.967 250 Q CA 0.675 56.503 55.803 0.042 0.000 0.863 250 Q CB 0.552 29.307 28.738 0.029 0.000 0.987 250 Q HN -0.020 nan 8.270 nan 0.000 0.557 251 N N 1.136 119.846 118.700 0.017 0.000 2.500 251 N HA 0.466 5.206 4.740 0.000 0.000 0.236 251 N C -1.072 174.435 175.510 -0.005 0.000 1.022 251 N CA 0.351 53.405 53.050 0.006 0.000 0.935 251 N CB 1.158 39.644 38.487 -0.002 0.000 1.147 251 N HN 0.339 nan 8.380 nan 0.000 0.512 252 G N 1.746 110.533 108.800 -0.021 0.000 2.719 252 G HA2 0.503 4.463 3.960 0.000 0.000 0.284 252 G HA3 0.503 4.463 3.960 0.000 0.000 0.284 252 G C -0.708 174.142 174.900 -0.083 0.000 1.488 252 G CA -0.424 44.642 45.100 -0.056 0.000 1.139 252 G HN 0.404 nan 8.290 nan 0.000 0.552 253 I N 2.915 123.484 120.570 -0.002 0.000 2.405 253 I HA 0.252 4.422 4.170 0.000 0.000 0.280 253 I C -0.348 175.805 176.117 0.059 0.000 1.027 253 I CA -0.940 60.402 61.300 0.071 0.000 1.161 253 I CB 1.967 40.112 38.000 0.241 0.000 1.300 253 I HN 0.076 nan 8.210 nan 0.000 0.463 254 V N 6.492 126.363 119.914 -0.072 0.000 2.370 254 V HA 0.297 4.417 4.120 0.000 0.000 0.279 254 V C -0.438 175.774 176.094 0.196 0.000 1.029 254 V CA -0.547 61.745 62.300 -0.013 0.000 0.870 254 V CB 1.365 33.172 31.823 -0.027 0.000 0.984 254 V HN 0.401 nan 8.190 nan 0.000 0.451 255 F N 6.388 126.291 119.950 -0.079 0.000 2.411 255 F HA 0.628 5.155 4.527 0.000 0.000 0.352 255 F C -0.034 175.772 175.800 0.009 0.000 1.123 255 F CA -1.247 56.757 58.000 0.006 0.000 1.044 255 F CB 1.086 40.075 39.000 -0.018 0.000 1.135 255 F HN 0.360 nan 8.300 nan 0.000 0.461 256 I N 5.532 125.874 120.570 -0.381 0.000 2.347 256 I HA 0.163 4.333 4.170 0.000 0.000 0.283 256 I C -0.561 175.217 176.117 -0.565 0.000 1.058 256 I CA -0.640 60.458 61.300 -0.337 0.000 1.202 256 I CB 0.696 38.611 38.000 -0.142 0.000 1.386 256 I HN 0.464 nan 8.210 nan 0.000 0.475 257 D N 6.455 126.548 120.400 -0.511 0.000 2.302 257 D HA 0.080 4.720 4.640 0.000 0.000 0.248 257 D C -0.022 176.177 176.300 -0.168 0.000 1.094 257 D CA 0.452 54.231 54.000 -0.369 0.000 0.897 257 D CB 0.772 41.486 40.800 -0.142 0.000 1.200 257 D HN 0.328 nan 8.370 nan 0.000 0.429 258 E N 2.333 122.469 120.200 -0.105 0.000 2.560 258 E HA -0.220 4.130 4.350 0.000 0.000 0.158 258 E C 0.204 176.749 176.600 -0.091 0.000 1.709 258 E CA 0.280 56.635 56.400 -0.075 0.000 0.653 258 E CB -1.125 28.538 29.700 -0.060 0.000 1.090 258 E HN 0.646 nan 8.360 nan 0.000 0.355 259 I N 0.843 121.372 120.570 -0.069 0.000 3.854 259 I HA -0.095 4.075 4.170 0.000 0.000 0.312 259 I C 1.765 177.805 176.117 -0.128 0.000 1.273 259 I CA 0.461 61.730 61.300 -0.052 0.000 1.298 259 I CB 0.270 38.288 38.000 0.031 0.000 1.071 259 I HN 0.212 nan 8.210 nan 0.000 0.428 260 D N 0.846 121.053 120.400 -0.323 0.000 2.350 260 D HA -0.194 4.446 4.640 0.000 0.000 0.216 260 D C 1.138 177.210 176.300 -0.380 0.000 0.968 260 D CA 0.529 54.092 54.000 -0.730 0.000 0.894 260 D CB -0.260 39.759 40.800 -1.302 0.000 0.909 260 D HN 0.222 nan 8.370 nan 0.000 0.520 261 K N 0.864 121.127 120.400 -0.228 0.000 2.569 261 K HA 0.115 4.435 4.320 0.000 0.000 0.193 261 K C 1.160 177.692 176.600 -0.113 0.000 1.026 261 K CA 0.048 56.245 56.287 -0.149 0.000 1.093 261 K CB 0.018 32.454 32.500 -0.106 0.000 0.849 261 K HN 0.571 nan 8.250 nan 0.000 0.509 262 I N -3.077 117.423 120.570 -0.117 0.000 2.913 262 I HA 0.268 4.438 4.170 0.000 0.000 0.334 262 I C -0.480 175.597 176.117 -0.067 0.000 1.449 262 I CA -0.700 60.553 61.300 -0.077 0.000 0.867 262 I CB 0.055 38.019 38.000 -0.060 0.000 1.918 262 I HN -0.270 nan 8.210 nan 0.000 0.556 263 C N 1.304 120.555 119.300 -0.082 0.000 2.505 263 C HA 0.480 4.940 4.460 0.000 0.000 0.358 263 C C 0.470 175.435 174.990 -0.042 0.000 1.226 263 C CA -0.726 58.258 59.018 -0.056 0.000 1.900 263 C CB 1.992 29.688 27.740 -0.073 0.000 2.306 263 C HN 0.584 nan 8.230 nan 0.000 0.512 264 K N 1.902 122.287 120.400 -0.024 0.000 2.336 264 K HA 0.322 4.642 4.320 0.000 0.000 0.290 264 K C -0.266 176.321 176.600 -0.021 0.000 1.067 264 K CA 0.290 56.566 56.287 -0.019 0.000 0.962 264 K CB 0.030 32.524 32.500 -0.009 0.000 1.008 264 K HN 0.687 nan 8.250 nan 0.000 0.467 270 G N 1.851 110.639 108.800 -0.019 0.000 4.000 270 G HA2 0.583 4.543 3.960 0.000 0.000 0.260 270 G HA3 0.583 4.543 3.960 0.000 0.000 0.260 270 G C 0.529 175.421 174.900 -0.014 0.000 1.047 270 G CA 0.529 45.619 45.100 -0.016 0.000 0.860 270 G HN 1.010 nan 8.290 nan 0.000 0.464 271 A N 0.660 123.471 122.820 -0.015 0.000 1.876 271 A HA 0.512 4.832 4.320 0.000 0.000 0.193 271 A C 0.298 177.874 177.584 -0.014 0.000 1.883 271 A CA 0.943 52.972 52.037 -0.013 0.000 1.052 271 A CB 0.251 19.243 19.000 -0.013 0.000 1.049 271 A HN 0.321 nan 8.150 nan 0.000 0.615 272 D N -1.082 119.308 120.400 -0.015 0.000 2.269 272 D HA 0.500 5.140 4.640 0.000 0.000 0.244 272 D C -0.710 175.579 176.300 -0.017 0.000 0.992 272 D CA -0.591 53.400 54.000 -0.015 0.000 0.894 272 D CB 1.964 42.755 40.800 -0.015 0.000 1.248 272 D HN 0.066 nan 8.370 nan 0.000 0.468 273 V N 1.720 121.625 119.914 -0.016 0.000 2.454 273 V HA 0.206 4.326 4.120 0.000 0.000 0.255 273 V C 0.786 176.869 176.094 -0.018 0.000 1.009 273 V CA -0.052 62.238 62.300 -0.018 0.000 1.149 273 V CB -0.017 31.797 31.823 -0.016 0.000 1.418 273 V HN 0.770 nan 8.190 nan 0.000 0.567 274 S N 0.810 116.498 115.700 -0.019 0.000 2.524 274 S HA 0.125 4.595 4.470 0.000 0.000 0.215 274 S C 1.549 176.136 174.600 -0.022 0.000 0.986 274 S CA -0.293 57.896 58.200 -0.019 0.000 0.911 274 S CB -0.013 63.176 63.200 -0.017 0.000 0.805 274 S HN 0.591 nan 8.310 nan 0.000 0.501 275 R N 1.216 121.700 120.500 -0.026 0.000 2.280 275 R HA 0.170 4.510 4.340 0.000 0.000 0.207 275 R C 1.809 178.091 176.300 -0.031 0.000 1.043 275 R CA 1.033 57.114 56.100 -0.031 0.000 1.006 275 R CB -0.123 30.154 30.300 -0.038 0.000 0.885 275 R HN 0.546 nan 8.270 nan 0.000 0.467 276 E N 0.029 120.213 120.200 -0.026 0.000 2.479 276 E HA 0.013 4.363 4.350 0.000 0.000 0.193 276 E C 1.402 177.988 176.600 -0.023 0.000 1.049 276 E CA 0.011 56.397 56.400 -0.024 0.000 0.870 276 E CB 0.382 30.070 29.700 -0.019 0.000 0.944 276 E HN 0.403 nan 8.360 nan 0.000 0.492 277 G N -0.207 108.579 108.800 -0.023 0.000 2.545 277 G HA2 -0.086 3.874 3.960 0.000 0.000 0.212 277 G HA3 -0.086 3.874 3.960 0.000 0.000 0.212 277 G C 1.465 176.350 174.900 -0.025 0.000 1.144 277 G CA 0.002 45.089 45.100 -0.022 0.000 0.813 277 G HN 0.156 nan 8.290 nan 0.000 0.531 278 V N 0.572 120.469 119.914 -0.027 0.000 2.358 278 V HA -0.166 3.954 4.120 0.000 0.000 0.246 278 V C 2.667 178.738 176.094 -0.037 0.000 1.047 278 V CA 2.037 64.319 62.300 -0.031 0.000 1.035 278 V CB -0.199 31.605 31.823 -0.032 0.000 0.658 278 V HN 0.432 nan 8.190 nan 0.000 0.452 279 Q N -0.813 118.965 119.800 -0.037 0.000 2.437 279 Q HA -0.187 4.153 4.340 0.000 0.000 0.210 279 Q C 2.176 178.150 176.000 -0.043 0.000 0.972 279 Q CA 1.023 56.802 55.803 -0.041 0.000 0.903 279 Q CB 0.139 28.859 28.738 -0.031 0.000 0.967 279 Q HN 0.373 nan 8.270 nan 0.000 0.486 280 R N -0.206 120.272 120.500 -0.037 0.000 2.175 280 R HA 0.032 4.372 4.340 0.000 0.000 0.202 280 R C 1.093 177.370 176.300 -0.038 0.000 1.018 280 R CA 0.992 57.071 56.100 -0.035 0.000 1.029 280 R CB 0.381 30.665 30.300 -0.027 0.000 0.959 280 R HN 0.241 nan 8.270 nan 0.000 0.480 281 D N -0.279 120.100 120.400 -0.035 0.000 2.323 281 D HA -0.065 4.575 4.640 0.000 0.000 0.209 281 D C 0.749 177.023 176.300 -0.042 0.000 0.973 281 D CA 0.546 54.528 54.000 -0.032 0.000 0.874 281 D CB 0.325 41.110 40.800 -0.024 0.000 0.930 281 D HN 0.079 nan 8.370 nan 0.000 0.521 282 L N 0.926 122.115 121.223 -0.057 0.000 2.653 282 L HA 0.104 4.444 4.340 0.000 0.000 0.232 282 L C 1.345 178.138 176.870 -0.128 0.000 1.169 282 L CA 0.243 55.032 54.840 -0.085 0.000 0.951 282 L CB 0.161 42.170 42.059 -0.084 0.000 1.181 282 L HN -0.121 nan 8.230 nan 0.000 0.460 283 L N -0.193 120.970 121.223 -0.099 0.000 2.269 283 L HA 0.252 4.592 4.340 0.000 0.000 0.200 283 L C -0.737 176.070 176.870 -0.105 0.000 1.069 283 L CA 1.079 55.853 54.840 -0.109 0.000 0.804 283 L CB -0.982 41.034 42.059 -0.072 0.000 0.987 283 L HN 0.078 nan 8.230 nan 0.000 0.468 284 P HA -0.137 nan 4.420 nan 0.000 0.220 284 P C 1.535 178.810 177.300 -0.043 0.000 1.144 284 P CA 1.188 64.262 63.100 -0.045 0.000 0.800 284 P CB 0.130 31.816 31.700 -0.024 0.000 0.772 285 L N -0.868 120.311 121.223 -0.074 0.000 2.034 285 L HA -0.093 4.247 4.340 0.000 0.000 0.203 285 L C 2.407 179.170 176.870 -0.178 0.000 1.074 285 L CA 1.502 56.321 54.840 -0.036 0.000 0.748 285 L CB -1.760 40.292 42.059 -0.013 0.000 0.905 285 L HN -0.099 nan 8.230 nan 0.000 0.439 286 V N -3.588 115.975 119.914 -0.585 0.000 2.913 286 V HA -0.161 3.959 4.120 0.000 0.000 0.260 286 V C 1.919 177.901 176.094 -0.188 0.000 1.098 286 V CA 1.290 63.146 62.300 -0.740 0.000 1.121 286 V CB -0.715 30.700 31.823 -0.680 0.000 0.714 286 V HN 0.491 nan 8.190 nan 0.000 0.487 287 E N 1.554 121.684 120.200 -0.117 0.000 2.035 287 E HA 0.433 4.783 4.350 0.000 0.000 0.191 287 E C 1.190 177.781 176.600 -0.014 0.000 0.966 287 E CA 0.847 57.217 56.400 -0.050 0.000 0.823 287 E CB 0.078 29.748 29.700 -0.051 0.000 0.791 287 E HN 0.714 nan 8.360 nan 0.000 0.459 288 G N 0.855 109.651 108.800 -0.007 0.000 1.968 288 G HA2 0.169 4.129 3.960 0.000 0.000 0.183 288 G HA3 0.169 4.129 3.960 0.000 0.000 0.183 288 G C -0.980 173.918 174.900 -0.003 0.000 1.665 288 G CA -0.087 45.010 45.100 -0.005 0.000 1.015 288 G HN 0.161 nan 8.290 nan 0.000 0.624 289 S N -0.178 115.531 115.700 0.016 0.000 2.900 289 S HA 0.910 5.380 4.470 0.000 0.000 0.320 289 S C -0.323 174.292 174.600 0.025 0.000 1.130 289 S CA -0.032 58.178 58.200 0.016 0.000 0.863 289 S CB 1.806 65.015 63.200 0.016 0.000 1.295 289 S HN 0.845 nan 8.310 nan 0.000 0.596 290 T N 1.837 116.406 114.554 0.025 0.000 3.064 290 T HA 0.415 4.765 4.350 0.000 0.000 0.367 290 T C -0.872 173.847 174.700 0.031 0.000 1.202 290 T CA -0.322 61.796 62.100 0.030 0.000 1.133 290 T CB 0.648 69.532 68.868 0.027 0.000 1.074 290 T HN 0.412 nan 8.240 nan 0.000 0.519 291 V N 3.690 123.626 119.914 0.036 0.000 2.572 291 V HA 0.232 4.352 4.120 0.000 0.000 0.291 291 V C 0.932 177.047 176.094 0.035 0.000 1.039 291 V CA -0.469 61.852 62.300 0.035 0.000 1.055 291 V CB 0.826 32.673 31.823 0.040 0.000 0.969 291 V HN 0.957 nan 8.190 nan 0.000 0.482 292 S N 2.898 118.618 115.700 0.033 0.000 2.464 292 S HA 0.431 4.901 4.470 0.000 0.000 0.313 292 S C 0.165 174.792 174.600 0.044 0.000 1.078 292 S CA -0.509 57.713 58.200 0.037 0.000 1.096 292 S CB 0.472 63.690 63.200 0.030 0.000 1.032 292 S HN 0.930 nan 8.310 nan 0.000 0.498 293 T N -0.359 114.230 114.554 0.058 0.000 2.852 293 T HA 0.402 4.752 4.350 0.000 0.000 0.281 293 T C 0.893 175.660 174.700 0.112 0.000 0.993 293 T CA -1.002 61.147 62.100 0.081 0.000 0.933 293 T CB 0.593 69.509 68.868 0.080 0.000 1.187 293 T HN 0.644 nan 8.240 nan 0.000 0.559 294 K N -0.680 119.823 120.400 0.172 0.000 2.551 294 K HA 0.063 4.383 4.320 0.000 0.000 0.192 294 K C 0.401 177.040 176.600 0.066 0.000 1.027 294 K CA 0.587 56.946 56.287 0.120 0.000 1.059 294 K CB -0.312 32.245 32.500 0.096 0.000 0.831 294 K HN 0.624 nan 8.250 nan 0.000 0.508 295 H N -0.053 119.024 119.070 0.011 0.000 2.893 295 H HA 0.318 4.874 4.556 0.000 0.000 0.270 295 H C 0.516 175.852 175.328 0.013 0.000 1.095 295 H CA 0.333 56.388 56.048 0.012 0.000 1.186 295 H CB 1.588 31.357 29.762 0.012 0.000 1.562 295 H HN 0.472 nan 8.280 nan 0.000 0.536 296 G N 0.099 108.971 108.800 0.120 0.000 2.343 296 G HA2 -0.072 3.888 3.960 0.000 0.000 0.465 296 G HA3 -0.072 3.888 3.960 0.000 0.000 0.465 296 G C -1.071 173.868 174.900 0.064 0.000 1.282 296 G CA -1.009 44.135 45.100 0.074 0.000 0.996 296 G HN -0.025 nan 8.290 nan 0.000 0.521 297 M N 1.170 120.800 119.600 0.049 0.000 2.383 297 M HA 0.361 4.841 4.480 0.000 0.000 0.337 297 M C 0.537 176.864 176.300 0.045 0.000 1.422 297 M CA -0.437 54.889 55.300 0.043 0.000 1.333 297 M CB -0.103 32.519 32.600 0.036 0.000 1.488 297 M HN 0.743 nan 8.290 nan 0.000 0.454 298 V N 5.214 125.155 119.914 0.044 0.000 2.364 298 V HA 0.285 4.405 4.120 0.000 0.000 0.272 298 V C 0.350 176.469 176.094 0.042 0.000 1.036 298 V CA -0.548 61.777 62.300 0.042 0.000 0.880 298 V CB 0.971 32.813 31.823 0.031 0.000 0.991 298 V HN 0.847 nan 8.190 nan 0.000 0.460 299 K N 3.548 123.976 120.400 0.048 0.000 2.180 299 K HA 0.335 4.655 4.320 0.000 0.000 0.251 299 K C 1.011 177.637 176.600 0.044 0.000 1.014 299 K CA 0.516 56.830 56.287 0.045 0.000 0.913 299 K CB 1.193 33.725 32.500 0.054 0.000 1.008 299 K HN 0.901 nan 8.250 nan 0.000 0.490 300 T N -2.506 112.069 114.554 0.035 0.000 2.966 300 T HA 0.064 4.414 4.350 0.000 0.000 0.254 300 T C 0.834 175.552 174.700 0.030 0.000 0.961 300 T CA 0.090 62.226 62.100 0.061 0.000 0.915 300 T CB -0.072 68.880 68.868 0.141 0.000 1.186 300 T HN 0.579 nan 8.240 nan 0.000 0.505 301 D N 1.965 122.316 120.400 -0.082 0.000 2.286 301 D HA -0.206 4.434 4.640 0.000 0.000 0.195 301 D C 1.424 177.533 176.300 -0.318 0.000 1.012 301 D CA 1.668 55.517 54.000 -0.252 0.000 0.901 301 D CB -0.196 40.317 40.800 -0.478 0.000 0.903 301 D HN 0.595 nan 8.370 nan 0.000 0.451 302 H N -1.100 118.010 119.070 0.067 0.000 2.652 302 H HA 0.259 4.815 4.556 0.000 0.000 0.274 302 H C 0.645 175.980 175.328 0.012 0.000 1.021 302 H CA -0.247 55.829 56.048 0.047 0.000 1.187 302 H CB 0.343 30.129 29.762 0.039 0.000 1.505 302 H HN 0.184 nan 8.280 nan 0.000 0.530 303 I N 2.095 122.685 120.570 0.033 0.000 2.836 303 I HA -0.085 4.085 4.170 0.000 0.000 0.285 303 I C 0.525 176.520 176.117 -0.204 0.000 1.174 303 I CA 0.083 61.284 61.300 -0.165 0.000 1.405 303 I CB 1.089 38.833 38.000 -0.427 0.000 1.385 303 I HN 0.006 nan 8.210 nan 0.000 0.594 304 L N 6.657 127.741 121.223 -0.232 0.000 2.276 304 L HA 0.456 4.796 4.340 0.000 0.000 0.286 304 L C -1.140 175.643 176.870 -0.145 0.000 1.024 304 L CA -0.173 54.617 54.840 -0.082 0.000 0.826 304 L CB 0.454 42.518 42.059 0.009 0.000 1.211 304 L HN 0.372 nan 8.230 nan 0.000 0.422 305 F N 5.644 125.648 119.950 0.089 0.000 2.404 305 F HA 0.525 5.052 4.527 0.000 0.000 0.339 305 F C 0.483 176.356 175.800 0.122 0.000 1.105 305 F CA -0.533 57.525 58.000 0.097 0.000 1.087 305 F CB 1.438 40.472 39.000 0.056 0.000 1.143 305 F HN 0.254 nan 8.300 nan 0.000 0.491 306 I N 2.817 123.605 120.570 0.364 0.000 2.468 306 I HA 0.562 4.732 4.170 0.000 0.000 0.285 306 I C -0.710 175.549 176.117 0.236 0.000 1.039 306 I CA -0.742 60.763 61.300 0.340 0.000 1.074 306 I CB 1.679 39.959 38.000 0.467 0.000 1.228 306 I HN 0.680 nan 8.210 nan 0.000 0.436 307 A N 4.594 127.475 122.820 0.101 0.000 2.330 307 A HA 0.836 5.156 4.320 0.000 0.000 0.327 307 A C -0.149 177.411 177.584 -0.040 0.000 1.155 307 A CA -0.468 51.529 52.037 -0.066 0.000 0.803 307 A CB 1.404 20.399 19.000 -0.008 0.000 1.208 307 A HN 0.708 nan 8.150 nan 0.000 0.477 308 S N 1.012 116.610 115.700 -0.170 0.000 2.664 308 S HA 0.946 5.416 4.470 0.000 0.000 0.304 308 S C -0.079 174.581 174.600 0.101 0.000 1.099 308 S CA -0.131 58.072 58.200 0.006 0.000 1.003 308 S CB 1.845 65.054 63.200 0.016 0.000 1.092 308 S HN 2.153 nan 8.310 nan 0.000 0.525 309 G N -0.800 108.134 108.800 0.223 0.000 2.655 309 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 309 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 309 G C 0.189 175.292 174.900 0.339 0.000 1.485 309 G CA -0.216 45.070 45.100 0.310 0.000 0.869 309 G HN 1.091 nan 8.290 nan 0.000 0.540 310 A N 0.713 123.629 122.820 0.161 0.000 1.898 310 A HA 0.456 4.777 4.320 0.000 0.000 0.214 310 A C 1.155 178.879 177.584 0.232 0.000 1.183 310 A CA 1.058 53.179 52.037 0.140 0.000 0.622 310 A CB -0.681 18.345 19.000 0.043 0.000 0.824 310 A HN 1.532 nan 8.150 nan 0.000 0.444 311 F N -0.371 119.583 119.950 0.006 0.000 2.866 311 F HA -0.299 4.228 4.527 0.000 0.000 0.254 311 F C 1.549 177.354 175.800 0.007 0.000 1.009 311 F CA 1.128 59.130 58.000 0.005 0.000 0.907 311 F CB -1.504 37.499 39.000 0.006 0.000 0.859 311 F HN 0.656 nan 8.300 nan 0.000 0.842 312 Q N -1.154 118.688 119.800 0.070 0.000 2.423 312 Q HA 0.110 4.450 4.340 0.000 0.000 0.231 312 Q C 1.810 177.826 176.000 0.027 0.000 0.894 312 Q CA 1.005 56.841 55.803 0.055 0.000 0.938 312 Q CB -0.115 28.643 28.738 0.033 0.000 1.079 312 Q HN 0.506 nan 8.270 nan 0.000 0.552 313 V N -1.176 118.730 119.914 -0.012 0.000 2.492 313 V HA 0.392 4.512 4.120 0.000 0.000 0.241 313 V C 1.289 177.375 176.094 -0.014 0.000 1.041 313 V CA 0.420 62.707 62.300 -0.022 0.000 1.057 313 V CB -0.467 31.326 31.823 -0.050 0.000 0.711 313 V HN 0.335 nan 8.190 nan 0.000 0.468 314 A N 0.714 123.507 122.820 -0.046 0.000 2.298 314 A HA 0.848 5.168 4.320 0.000 0.000 0.302 314 A C 0.152 177.833 177.584 0.161 0.000 1.177 314 A CA -0.855 51.179 52.037 -0.005 0.000 0.912 314 A CB 0.849 19.781 19.000 -0.114 0.000 1.331 314 A HN 0.565 nan 8.150 nan 0.000 0.504 315 R N -1.129 119.517 120.500 0.244 0.000 2.837 315 R HA 0.394 4.734 4.340 0.000 0.000 0.271 315 R C -2.299 174.246 176.300 0.409 0.000 0.993 315 R CA -1.728 54.565 56.100 0.321 0.000 0.931 315 R CB 1.341 31.724 30.300 0.138 0.000 1.206 315 R HN 0.333 nan 8.270 nan 0.000 0.474 316 P HA -0.209 nan 4.420 nan 0.000 0.216 316 P C 0.866 178.218 177.300 0.086 0.000 1.150 316 P CA 1.506 64.589 63.100 -0.028 0.000 0.843 316 P CB 0.182 31.719 31.700 -0.271 0.000 0.787 317 S N -1.826 113.909 115.700 0.059 0.000 2.595 317 S HA -0.092 4.378 4.470 0.000 0.000 0.235 317 S C 1.120 175.756 174.600 0.060 0.000 0.974 317 S CA 0.869 59.096 58.200 0.044 0.000 0.942 317 S CB -0.943 62.273 63.200 0.026 0.000 0.766 317 S HN 0.086 nan 8.310 nan 0.000 0.536 318 D N 1.189 121.648 120.400 0.099 0.000 2.319 318 D HA 0.309 4.949 4.640 0.000 0.000 0.230 318 D C -0.057 176.280 176.300 0.063 0.000 1.094 318 D CA 0.127 54.170 54.000 0.072 0.000 0.856 318 D CB -0.012 40.831 40.800 0.070 0.000 0.915 318 D HN 0.440 nan 8.370 nan 0.000 0.517 319 L N 1.094 122.362 121.223 0.074 0.000 2.334 319 L HA 0.393 4.733 4.340 0.000 0.000 0.275 319 L C 0.711 177.596 176.870 0.024 0.000 1.036 319 L CA -1.258 53.614 54.840 0.053 0.000 0.807 319 L CB 1.722 43.828 42.059 0.077 0.000 1.231 319 L HN -0.028 nan 8.230 nan 0.000 0.438 320 I N -0.171 120.404 120.570 0.008 0.000 2.906 320 I HA -0.028 4.142 4.170 0.000 0.000 0.301 320 I C -1.731 174.384 176.117 -0.003 0.000 1.221 320 I CA -1.106 60.193 61.300 -0.002 0.000 1.435 320 I CB -0.078 37.915 38.000 -0.011 0.000 1.345 320 I HN 0.468 nan 8.210 nan 0.000 0.558 321 P HA -0.177 nan 4.420 nan 0.000 0.218 321 P C 0.431 177.725 177.300 -0.011 0.000 1.146 321 P CA 1.487 64.584 63.100 -0.005 0.000 0.813 321 P CB 0.028 31.725 31.700 -0.004 0.000 0.778 322 E N -0.897 119.294 120.200 -0.014 0.000 2.322 322 E HA 0.139 4.489 4.350 0.000 0.000 0.195 322 E C 0.937 177.520 176.600 -0.028 0.000 1.198 322 E CA 0.093 56.482 56.400 -0.020 0.000 1.132 322 E CB -0.525 29.163 29.700 -0.020 0.000 1.213 322 E HN 0.278 nan 8.360 nan 0.000 0.450 323 L N -1.408 119.799 121.223 -0.026 0.000 4.914 323 L HA 0.004 4.344 4.340 0.000 0.000 0.494 323 L C 1.088 177.942 176.870 -0.026 0.000 0.929 323 L CA 0.176 54.994 54.840 -0.037 0.000 1.912 323 L CB 0.327 42.359 42.059 -0.046 0.000 1.710 323 L HN -0.053 nan 8.230 nan 0.000 0.601 324 Q N -0.233 119.558 119.800 -0.016 0.000 2.302 324 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 324 Q C 1.610 177.602 176.000 -0.014 0.000 0.936 324 Q CA 1.052 56.848 55.803 -0.013 0.000 0.886 324 Q CB 0.304 29.038 28.738 -0.008 0.000 0.986 324 Q HN 0.587 nan 8.270 nan 0.000 0.487 325 G N 0.071 108.863 108.800 -0.013 0.000 3.088 325 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 325 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 325 G C 0.886 175.781 174.900 -0.008 0.000 1.173 325 G CA -0.154 44.940 45.100 -0.010 0.000 0.779 325 G HN -0.005 nan 8.290 nan 0.000 0.540 326 R N 0.068 120.560 120.500 -0.014 0.000 2.652 326 R HA 0.391 4.731 4.340 0.000 0.000 0.372 326 R C -0.177 176.123 176.300 -0.001 0.000 1.104 326 R CA -0.159 55.933 56.100 -0.012 0.000 1.072 326 R CB 0.115 30.391 30.300 -0.040 0.000 1.367 326 R HN 0.289 nan 8.270 nan 0.000 0.577 327 L N 0.093 121.319 121.223 0.004 0.000 2.625 327 L HA 0.254 4.594 4.340 0.000 0.000 0.295 327 L C -1.952 174.922 176.870 0.008 0.000 1.368 327 L CA -0.926 53.923 54.840 0.014 0.000 0.685 327 L CB 2.059 44.118 42.059 -0.000 0.000 1.012 327 L HN -0.172 nan 8.230 nan 0.000 0.523 328 P HA -0.122 nan 4.420 nan 0.000 0.217 328 P C 0.531 177.835 177.300 0.007 0.000 1.148 328 P CA 1.301 64.406 63.100 0.009 0.000 0.828 328 P CB 0.269 31.979 31.700 0.016 0.000 0.783 329 I N 0.705 121.286 120.570 0.018 0.000 2.379 329 I HA 0.085 4.255 4.170 0.000 0.000 0.290 329 I C 0.652 176.770 176.117 0.002 0.000 1.063 329 I CA -0.233 61.077 61.300 0.017 0.000 1.351 329 I CB 0.425 38.446 38.000 0.035 0.000 1.410 329 I HN -0.189 nan 8.210 nan 0.000 0.505 330 R N 6.244 126.737 120.500 -0.012 0.000 2.310 330 R HA 0.431 4.771 4.340 0.000 0.000 0.316 330 R C -0.996 175.291 176.300 -0.021 0.000 1.004 330 R CA -0.601 55.477 56.100 -0.035 0.000 0.900 330 R CB 1.777 32.045 30.300 -0.054 0.000 1.152 330 R HN 0.398 nan 8.270 nan 0.000 0.513 331 V N 2.354 122.262 119.914 -0.011 0.000 2.459 331 V HA 0.338 4.458 4.120 0.000 0.000 0.295 331 V C -0.456 175.641 176.094 0.003 0.000 1.029 331 V CA -0.665 61.638 62.300 0.005 0.000 0.874 331 V CB 1.931 33.770 31.823 0.027 0.000 0.985 331 V HN 0.707 nan 8.190 nan 0.000 0.438 332 E N 6.155 126.358 120.200 0.006 0.000 2.092 332 E HA 0.482 4.832 4.350 0.000 0.000 0.271 332 E C -0.937 175.680 176.600 0.029 0.000 0.919 332 E CA -0.586 55.822 56.400 0.012 0.000 0.760 332 E CB 1.131 30.833 29.700 0.003 0.000 1.106 332 E HN 0.744 nan 8.360 nan 0.000 0.408 333 L N 3.044 124.294 121.223 0.045 0.000 2.399 333 L HA 0.408 4.748 4.340 0.000 0.000 0.266 333 L C 0.910 177.812 176.870 0.054 0.000 1.114 333 L CA -0.780 54.091 54.840 0.052 0.000 0.804 333 L CB 0.879 42.978 42.059 0.068 0.000 1.146 333 L HN 0.559 nan 8.230 nan 0.000 0.451 334 T N -0.877 113.709 114.554 0.052 0.000 2.912 334 T HA 0.699 5.049 4.350 0.000 0.000 0.280 334 T C 0.107 174.849 174.700 0.070 0.000 0.989 334 T CA -0.626 61.506 62.100 0.054 0.000 0.995 334 T CB 1.774 70.667 68.868 0.042 0.000 1.077 334 T HN 0.723 nan 8.240 nan 0.000 0.531 335 A N 1.040 123.905 122.820 0.076 0.000 2.272 335 A HA 0.661 4.981 4.320 0.000 0.000 0.275 335 A C 0.138 177.787 177.584 0.108 0.000 1.096 335 A CA -0.957 51.142 52.037 0.102 0.000 0.822 335 A CB -0.123 18.939 19.000 0.105 0.000 1.088 335 A HN 0.879 nan 8.150 nan 0.000 0.495 336 L N 1.892 123.214 121.223 0.166 0.000 2.257 336 L HA 0.346 4.686 4.340 0.000 0.000 0.290 336 L C 0.966 177.849 176.870 0.021 0.000 1.044 336 L CA -0.455 54.504 54.840 0.199 0.000 0.810 336 L CB 0.930 43.283 42.059 0.489 0.000 1.193 336 L HN 0.899 nan 8.230 nan 0.000 0.425 337 S N 2.686 118.314 115.700 -0.120 0.000 2.549 337 S HA 0.415 4.885 4.470 0.000 0.000 0.260 337 S C 1.315 175.472 174.600 -0.737 0.000 1.217 337 S CA 0.034 57.938 58.200 -0.493 0.000 1.001 337 S CB 0.938 63.952 63.200 -0.311 0.000 1.059 337 S HN 0.616 nan 8.310 nan 0.000 0.537 338 A N 0.492 122.770 122.820 -0.904 0.000 1.872 338 A HA 0.292 4.612 4.320 0.000 0.000 0.214 338 A C 2.415 179.870 177.584 -0.214 0.000 1.187 338 A CA 1.606 53.272 52.037 -0.618 0.000 0.614 338 A CB -1.744 16.974 19.000 -0.469 0.000 0.826 338 A HN 1.239 nan 8.150 nan 0.000 0.442 339 A N 0.128 122.847 122.820 -0.169 0.000 1.930 339 A HA -0.134 4.186 4.320 0.000 0.000 0.217 339 A C 1.637 179.212 177.584 -0.015 0.000 1.175 339 A CA 1.809 53.805 52.037 -0.069 0.000 0.627 339 A CB -0.550 18.411 19.000 -0.065 0.000 0.815 339 A HN 0.433 nan 8.150 nan 0.000 0.443 340 D N -1.146 119.252 120.400 -0.004 0.000 2.264 340 D HA -0.071 4.569 4.640 0.000 0.000 0.208 340 D C 1.205 177.591 176.300 0.143 0.000 0.966 340 D CA 0.823 54.860 54.000 0.061 0.000 0.864 340 D CB -0.296 40.549 40.800 0.076 0.000 0.933 340 D HN 0.443 nan 8.370 nan 0.000 0.499 341 F N 0.856 120.752 119.950 -0.090 0.000 2.512 341 F HA 0.085 4.612 4.527 0.000 0.000 0.296 341 F C 2.252 178.025 175.800 -0.045 0.000 1.110 341 F CA 0.316 58.285 58.000 -0.052 0.000 1.446 341 F CB 0.089 39.062 39.000 -0.045 0.000 1.092 341 F HN -0.071 nan 8.300 nan 0.000 0.554 342 E N 0.081 120.341 120.200 0.101 0.000 2.072 342 E HA -0.158 4.192 4.350 0.000 0.000 0.190 342 E C 2.272 178.872 176.600 -0.000 0.000 0.982 342 E CA 0.928 57.348 56.400 0.033 0.000 0.803 342 E CB 0.140 29.849 29.700 0.015 0.000 0.755 342 E HN 0.314 nan 8.360 nan 0.000 0.453 343 R N 0.167 120.664 120.500 -0.006 0.000 2.073 343 R HA 0.010 4.350 4.340 0.000 0.000 0.229 343 R C 2.446 178.721 176.300 -0.042 0.000 1.120 343 R CA 1.162 57.249 56.100 -0.023 0.000 0.967 343 R CB -0.257 30.030 30.300 -0.021 0.000 0.862 343 R HN 0.239 nan 8.270 nan 0.000 0.436 344 I N 1.002 121.534 120.570 -0.063 0.000 2.700 344 I HA -0.223 3.947 4.170 0.000 0.000 0.261 344 I C 1.761 177.830 176.117 -0.081 0.000 1.219 344 I CA 0.613 61.855 61.300 -0.096 0.000 1.463 344 I CB -0.060 37.828 38.000 -0.187 0.000 1.092 344 I HN 0.128 nan 8.210 nan 0.000 0.452 345 L N 0.033 121.216 121.223 -0.067 0.000 2.418 345 L HA -0.067 4.273 4.340 0.000 0.000 0.218 345 L C 2.124 178.992 176.870 -0.003 0.000 1.125 345 L CA 1.814 56.629 54.840 -0.042 0.000 0.835 345 L CB -0.398 41.627 42.059 -0.056 0.000 0.953 345 L HN 0.420 nan 8.230 nan 0.000 0.454 346 T N -6.527 108.023 114.554 -0.007 0.000 3.321 346 T HA 0.058 4.408 4.350 0.000 0.000 0.251 346 T C 1.497 176.184 174.700 -0.023 0.000 0.999 346 T CA 0.203 62.311 62.100 0.013 0.000 1.186 346 T CB -0.391 68.492 68.868 0.024 0.000 1.163 346 T HN 0.139 nan 8.240 nan 0.000 0.399 347 E N 2.362 122.532 120.200 -0.049 0.000 2.108 347 E HA -0.071 4.279 4.350 0.000 0.000 0.203 347 E C -1.508 174.992 176.600 -0.167 0.000 1.022 347 E CA 1.077 57.417 56.400 -0.099 0.000 0.823 347 E CB -1.659 27.987 29.700 -0.089 0.000 0.744 347 E HN 0.447 nan 8.360 nan 0.000 0.456 348 P HA -0.043 nan 4.420 nan 0.000 0.268 348 P C -0.451 176.766 177.300 -0.138 0.000 1.205 348 P CA 0.450 63.460 63.100 -0.150 0.000 0.771 348 P CB 0.361 32.031 31.700 -0.049 0.000 0.858 349 H N 2.398 121.382 119.070 -0.142 0.000 2.964 349 H HA 0.167 4.723 4.556 0.000 0.000 0.328 349 H C 1.151 176.466 175.328 -0.021 0.000 1.030 349 H CA 1.154 57.142 56.048 -0.100 0.000 1.445 349 H CB -0.020 29.645 29.762 -0.162 0.000 1.449 349 H HN 0.648 nan 8.280 nan 0.000 0.581 350 A N 2.874 125.774 122.820 0.133 0.000 2.930 350 A HA -0.214 4.106 4.320 0.000 0.000 0.273 350 A C 1.047 178.669 177.584 0.064 0.000 1.435 350 A CA 0.721 52.805 52.037 0.078 0.000 0.780 350 A CB -2.271 16.771 19.000 0.070 0.000 1.034 350 A HN 0.795 nan 8.150 nan 0.000 0.562 351 S N -1.124 114.614 115.700 0.064 0.000 2.589 351 S HA 0.557 5.027 4.470 0.000 0.000 0.265 351 S C 1.326 175.986 174.600 0.099 0.000 1.342 351 S CA -0.126 58.112 58.200 0.064 0.000 1.005 351 S CB 0.695 63.922 63.200 0.045 0.000 0.909 351 S HN 0.745 nan 8.310 nan 0.000 0.555 352 L N 1.014 122.308 121.223 0.117 0.000 2.127 352 L HA -0.134 4.206 4.340 0.000 0.000 0.211 352 L C 3.033 180.105 176.870 0.336 0.000 1.089 352 L CA 1.672 56.637 54.840 0.208 0.000 0.757 352 L CB -1.300 40.869 42.059 0.183 0.000 0.899 352 L HN 1.036 nan 8.230 nan 0.000 0.434 353 T N -3.373 111.344 114.554 0.270 0.000 2.746 353 T HA -0.183 4.167 4.350 0.000 0.000 0.267 353 T C 1.587 176.536 174.700 0.416 0.000 1.039 353 T CA 1.206 63.606 62.100 0.500 0.000 1.142 353 T CB -0.239 68.865 68.868 0.392 0.000 0.866 353 T HN 0.408 nan 8.240 nan 0.000 0.444 354 E N 1.205 121.540 120.200 0.225 0.000 2.051 354 E HA -0.078 4.272 4.350 0.000 0.000 0.189 354 E C 2.667 179.325 176.600 0.096 0.000 0.979 354 E CA 0.800 57.277 56.400 0.129 0.000 0.803 354 E CB -0.184 29.568 29.700 0.086 0.000 0.761 354 E HN 0.602 nan 8.360 nan 0.000 0.451 355 Q N -0.190 119.659 119.800 0.081 0.000 2.197 355 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 355 Q C 1.623 177.558 176.000 -0.109 0.000 0.984 355 Q CA 1.405 57.184 55.803 -0.039 0.000 0.869 355 Q CB -0.104 28.571 28.738 -0.104 0.000 0.906 355 Q HN 0.391 nan 8.270 nan 0.000 0.426 356 Y N 0.074 120.431 120.300 0.096 0.000 2.448 356 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 356 Y C 2.208 178.116 175.900 0.013 0.000 1.114 356 Y CA 0.600 58.758 58.100 0.097 0.000 1.235 356 Y CB 0.274 38.871 38.460 0.227 0.000 1.045 356 Y HN -0.078 nan 8.280 nan 0.000 0.554 357 K N -0.115 120.345 120.400 0.101 0.000 2.097 357 K HA -0.126 4.194 4.320 0.000 0.000 0.205 357 K C 2.146 178.734 176.600 -0.020 0.000 1.050 357 K CA 1.069 57.331 56.287 -0.041 0.000 0.938 357 K CB -0.087 32.379 32.500 -0.058 0.000 0.718 357 K HN 0.273 nan 8.250 nan 0.000 0.442 358 A N 0.704 123.520 122.820 -0.007 0.000 1.878 358 A HA -0.008 4.312 4.320 0.000 0.000 0.213 358 A C 1.919 179.485 177.584 -0.029 0.000 1.192 358 A CA 0.663 52.687 52.037 -0.021 0.000 0.619 358 A CB -0.446 18.540 19.000 -0.024 0.000 0.837 358 A HN 0.217 nan 8.150 nan 0.000 0.446 359 L N -0.581 120.611 121.223 -0.051 0.000 2.353 359 L HA -0.090 4.250 4.340 0.000 0.000 0.220 359 L C 1.977 178.841 176.870 -0.010 0.000 1.133 359 L CA 0.607 55.411 54.840 -0.060 0.000 0.798 359 L CB -0.172 41.796 42.059 -0.152 0.000 0.922 359 L HN 0.372 nan 8.230 nan 0.000 0.445 360 M N -2.084 117.527 119.600 0.017 0.000 2.337 360 M HA 0.153 4.633 4.480 0.000 0.000 0.256 360 M C 2.069 178.371 176.300 0.003 0.000 1.075 360 M CA 0.421 55.742 55.300 0.034 0.000 1.024 360 M CB -0.151 32.491 32.600 0.071 0.000 1.429 360 M HN 0.148 nan 8.290 nan 0.000 0.497 361 A N -0.029 122.785 122.820 -0.010 0.000 2.021 361 A HA -0.000 4.320 4.320 0.000 0.000 0.216 361 A C 2.052 179.627 177.584 -0.016 0.000 1.163 361 A CA 1.346 53.371 52.037 -0.019 0.000 0.676 361 A CB -0.641 18.345 19.000 -0.024 0.000 0.818 361 A HN 0.378 nan 8.150 nan 0.000 0.453 362 T N 0.435 114.981 114.554 -0.014 0.000 2.962 362 T HA -0.058 4.292 4.350 0.000 0.000 0.270 362 T C 1.377 176.070 174.700 -0.012 0.000 1.088 362 T CA 1.207 63.298 62.100 -0.014 0.000 1.127 362 T CB -0.103 68.755 68.868 -0.016 0.000 0.883 362 T HN 0.470 nan 8.240 nan 0.000 0.493 363 E N 0.430 120.625 120.200 -0.008 0.000 2.435 363 E HA 0.145 4.495 4.350 0.000 0.000 0.195 363 E C 1.639 178.231 176.600 -0.013 0.000 1.029 363 E CA 0.446 56.841 56.400 -0.009 0.000 0.865 363 E CB 0.054 29.754 29.700 -0.000 0.000 0.833 363 E HN 0.578 nan 8.360 nan 0.000 0.510 364 G N 0.880 109.671 108.800 -0.014 0.000 2.131 364 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 364 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 364 G C 0.142 175.031 174.900 -0.018 0.000 0.990 364 G CA 0.261 45.351 45.100 -0.017 0.000 0.671 364 G HN 0.126 nan 8.290 nan 0.000 0.521 365 V N 0.434 120.338 119.914 -0.017 0.000 2.628 365 V HA 0.551 4.672 4.120 0.000 0.000 0.306 365 V C 0.333 176.409 176.094 -0.031 0.000 1.045 365 V CA -0.951 61.337 62.300 -0.021 0.000 0.905 365 V CB 1.920 33.736 31.823 -0.011 0.000 0.997 365 V HN 0.399 nan 8.190 nan 0.000 0.436 366 N N 3.196 121.871 118.700 -0.041 0.000 2.417 366 N HA 0.756 5.496 4.740 0.000 0.000 0.300 366 N C -1.217 174.243 175.510 -0.083 0.000 1.102 366 N CA -0.647 52.367 53.050 -0.060 0.000 0.886 366 N CB 1.635 40.091 38.487 -0.051 0.000 1.203 366 N HN 0.774 nan 8.380 nan 0.000 0.496 367 I N -0.404 120.083 120.570 -0.139 0.000 2.607 367 I HA 0.588 4.758 4.170 0.000 0.000 0.290 367 I C -1.004 174.937 176.117 -0.293 0.000 1.129 367 I CA -1.096 60.079 61.300 -0.208 0.000 1.042 367 I CB 1.943 39.775 38.000 -0.280 0.000 1.242 367 I HN 0.366 nan 8.210 nan 0.000 0.421 368 A N 6.110 128.823 122.820 -0.178 0.000 2.260 368 A HA 0.686 5.006 4.320 0.000 0.000 0.314 368 A C -0.987 176.622 177.584 0.041 0.000 1.257 368 A CA -0.361 51.620 52.037 -0.093 0.000 0.871 368 A CB 0.243 19.236 19.000 -0.012 0.000 1.166 368 A HN 0.760 nan 8.150 nan 0.000 0.522 369 F N 2.954 122.932 119.950 0.046 0.000 2.318 369 F HA 0.157 4.684 4.527 0.000 0.000 0.356 369 F C 1.452 177.274 175.800 0.037 0.000 1.109 369 F CA -0.548 57.480 58.000 0.047 0.000 1.234 369 F CB 1.076 40.102 39.000 0.043 0.000 1.545 369 F HN 0.696 nan 8.300 nan 0.000 0.534 370 T N 0.234 114.923 114.554 0.225 0.000 2.791 370 T HA -0.074 4.276 4.350 0.000 0.000 0.323 370 T C 1.674 176.434 174.700 0.100 0.000 1.082 370 T CA 0.437 62.615 62.100 0.129 0.000 1.084 370 T CB 1.059 69.987 68.868 0.099 0.000 0.992 370 T HN 0.704 nan 8.240 nan 0.000 0.547 371 T N 0.253 114.847 114.554 0.067 0.000 2.857 371 T HA -0.093 4.257 4.350 0.000 0.000 0.266 371 T C 1.433 176.151 174.700 0.030 0.000 1.048 371 T CA 1.248 63.374 62.100 0.043 0.000 1.139 371 T CB -0.424 68.464 68.868 0.033 0.000 0.874 371 T HN 0.817 nan 8.240 nan 0.000 0.455 372 D N 2.093 122.513 120.400 0.033 0.000 2.378 372 D HA 0.130 4.770 4.640 0.000 0.000 0.222 372 D C 1.675 177.989 176.300 0.023 0.000 0.980 372 D CA 0.791 54.806 54.000 0.026 0.000 0.907 372 D CB -0.404 40.413 40.800 0.028 0.000 0.899 372 D HN 0.613 nan 8.370 nan 0.000 0.527 373 A N -0.062 122.775 122.820 0.029 0.000 2.303 373 A HA 0.302 4.622 4.320 0.000 0.000 0.217 373 A C 2.005 179.568 177.584 -0.036 0.000 1.205 373 A CA -0.044 52.001 52.037 0.013 0.000 0.875 373 A CB 0.249 19.282 19.000 0.054 0.000 0.910 373 A HN 0.149 nan 8.150 nan 0.000 0.501 374 V N -0.113 119.784 119.914 -0.028 0.000 2.725 374 V HA -0.078 4.042 4.120 0.000 0.000 0.247 374 V C 2.233 178.311 176.094 -0.027 0.000 1.058 374 V CA 1.611 63.877 62.300 -0.056 0.000 1.080 374 V CB -0.329 31.476 31.823 -0.031 0.000 0.713 374 V HN 0.457 nan 8.190 nan 0.000 0.465 375 K N 0.497 120.892 120.400 -0.009 0.000 2.057 375 K HA -0.073 4.247 4.320 0.000 0.000 0.206 375 K C 1.691 178.293 176.600 0.003 0.000 1.050 375 K CA 1.006 57.293 56.287 0.000 0.000 0.935 375 K CB -0.091 32.410 32.500 0.002 0.000 0.715 375 K HN 0.337 nan 8.250 nan 0.000 0.439 376 K N 0.529 120.926 120.400 -0.005 0.000 2.591 376 K HA 0.064 4.384 4.320 0.000 0.000 0.197 376 K C 1.096 177.686 176.600 -0.017 0.000 1.026 376 K CA 0.396 56.679 56.287 -0.006 0.000 1.127 376 K CB 0.247 32.742 32.500 -0.008 0.000 0.871 376 K HN 0.208 nan 8.250 nan 0.000 0.507 377 I N -1.419 119.142 120.570 -0.015 0.000 4.624 377 I HA 0.027 4.197 4.170 0.000 0.000 0.327 377 I C 1.701 177.855 176.117 0.061 0.000 1.295 377 I CA 0.189 61.478 61.300 -0.019 0.000 1.267 377 I CB 0.612 38.554 38.000 -0.098 0.000 1.249 377 I HN 0.002 nan 8.210 nan 0.000 0.440 378 A N 0.248 123.117 122.820 0.082 0.000 1.956 378 A HA 0.015 4.335 4.320 0.000 0.000 0.212 378 A C 1.733 179.396 177.584 0.133 0.000 1.188 378 A CA 0.678 52.829 52.037 0.190 0.000 0.675 378 A CB -0.106 18.982 19.000 0.147 0.000 0.845 378 A HN 0.295 nan 8.150 nan 0.000 0.455 379 E N -0.453 119.789 120.200 0.070 0.000 2.336 379 E HA 0.470 4.820 4.350 0.000 0.000 0.214 379 E C 0.426 177.073 176.600 0.079 0.000 1.144 379 E CA 0.271 56.716 56.400 0.076 0.000 1.294 379 E CB -0.038 29.685 29.700 0.037 0.000 1.263 379 E HN 0.480 nan 8.360 nan 0.000 0.439 380 A N -0.584 122.282 122.820 0.076 0.000 2.710 380 A HA 0.438 4.758 4.320 0.000 0.000 0.212 380 A C 1.307 178.919 177.584 0.047 0.000 1.358 380 A CA 0.434 52.495 52.037 0.041 0.000 1.048 380 A CB 0.550 19.559 19.000 0.015 0.000 1.345 380 A HN 0.247 nan 8.150 nan 0.000 0.583 381 A N -1.546 121.333 122.820 0.099 0.000 2.382 381 A HA 0.483 4.803 4.320 0.000 0.000 0.228 381 A C 1.298 178.907 177.584 0.042 0.000 1.217 381 A CA 0.618 52.733 52.037 0.130 0.000 0.923 381 A CB -0.321 18.858 19.000 0.297 0.000 0.979 381 A HN 0.589 nan 8.150 nan 0.000 0.515 382 F N 0.759 120.578 119.950 -0.219 0.000 2.374 382 F HA 0.182 4.709 4.527 0.000 0.000 0.291 382 F C 1.953 177.635 175.800 -0.197 0.000 1.084 382 F CA 1.047 58.824 58.000 -0.373 0.000 1.413 382 F CB -0.006 38.758 39.000 -0.395 0.000 1.099 382 F HN 0.180 nan 8.300 nan 0.000 0.534 383 R N 0.574 120.991 120.500 -0.139 0.000 2.159 383 R HA -0.091 4.249 4.340 0.000 0.000 0.237 383 R C 1.547 177.725 176.300 -0.203 0.000 1.131 383 R CA 1.957 57.941 56.100 -0.193 0.000 0.982 383 R CB -1.036 29.226 30.300 -0.063 0.000 0.868 383 R HN 0.280 nan 8.270 nan 0.000 0.453 384 V N 0.254 120.081 119.914 -0.145 0.000 3.052 384 V HA 0.017 4.137 4.120 0.000 0.000 0.254 384 V C 1.384 177.398 176.094 -0.133 0.000 1.100 384 V CA 1.504 63.739 62.300 -0.107 0.000 1.112 384 V CB -0.467 31.331 31.823 -0.043 0.000 0.738 384 V HN 0.425 nan 8.190 nan 0.000 0.469 385 N N -0.085 118.492 118.700 -0.205 0.000 2.422 385 N HA -0.031 4.709 4.740 0.000 0.000 0.181 385 N C 1.382 176.736 175.510 -0.260 0.000 1.080 385 N CA 0.180 53.116 53.050 -0.189 0.000 0.893 385 N CB 0.304 38.691 38.487 -0.166 0.000 0.973 385 N HN 0.466 nan 8.380 nan 0.000 0.456 386 E N 0.634 120.610 120.200 -0.373 0.000 2.496 386 E HA 0.107 4.457 4.350 0.000 0.000 0.202 386 E C -0.100 176.371 176.600 -0.215 0.000 1.021 386 E CA 0.083 56.277 56.400 -0.342 0.000 1.015 386 E CB 0.291 29.672 29.700 -0.532 0.000 1.102 386 E HN 0.118 nan 8.360 nan 0.000 0.452 387 K N -0.767 119.535 120.400 -0.162 0.000 2.614 387 K HA 0.160 4.480 4.320 0.000 0.000 0.198 387 K C -0.576 175.976 176.600 -0.080 0.000 1.338 387 K CA 0.077 56.297 56.287 -0.111 0.000 1.066 387 K CB 1.709 34.145 32.500 -0.107 0.000 1.119 387 K HN -0.058 nan 8.250 nan 0.000 0.609 388 T N -0.041 114.466 114.554 -0.077 0.000 2.637 388 T HA 0.173 4.523 4.350 0.000 0.000 0.303 388 T C -1.366 173.309 174.700 -0.042 0.000 1.288 388 T CA -0.984 61.087 62.100 -0.048 0.000 1.040 388 T CB 1.258 70.103 68.868 -0.037 0.000 1.644 388 T HN -0.160 nan 8.240 nan 0.000 0.480 389 E N 2.241 122.427 120.200 -0.022 0.000 2.413 389 E HA 0.115 4.465 4.350 0.000 0.000 0.263 389 E C 0.121 176.714 176.600 -0.012 0.000 1.015 389 E CA 0.111 56.503 56.400 -0.012 0.000 0.916 389 E CB 0.127 29.828 29.700 0.001 0.000 0.947 389 E HN 0.484 nan 8.360 nan 0.000 0.440 390 N N 3.803 122.500 118.700 -0.006 0.000 2.868 390 N HA 0.049 4.789 4.740 0.000 0.000 0.252 390 N C 0.575 176.111 175.510 0.043 0.000 1.130 390 N CA -0.181 52.873 53.050 0.007 0.000 1.026 390 N CB 0.058 38.548 38.487 0.006 0.000 1.335 390 N HN 0.530 nan 8.380 nan 0.000 0.516 391 I N -0.202 120.398 120.570 0.050 0.000 3.176 391 I HA 0.180 4.350 4.170 0.000 0.000 0.275 391 I C 1.162 177.333 176.117 0.089 0.000 1.298 391 I CA 0.139 61.474 61.300 0.058 0.000 1.445 391 I CB -0.732 37.295 38.000 0.045 0.000 1.075 391 I HN 0.486 nan 8.210 nan 0.000 0.482 392 G N 1.507 110.398 108.800 0.151 0.000 2.512 392 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 392 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 392 G C 0.743 175.841 174.900 0.331 0.000 1.246 392 G CA 0.475 45.718 45.100 0.240 0.000 0.919 392 G HN 0.534 nan 8.290 nan 0.000 0.577 393 A N -0.347 122.534 122.820 0.101 0.000 1.940 393 A HA -0.025 4.295 4.320 0.000 0.000 0.219 393 A C 2.292 179.715 177.584 -0.270 0.000 1.176 393 A CA 2.302 54.177 52.037 -0.270 0.000 0.631 393 A CB -0.458 18.362 19.000 -0.299 0.000 0.814 393 A HN 0.751 nan 8.150 nan 0.000 0.446 394 R N -1.122 119.247 120.500 -0.219 0.000 2.355 394 R HA -0.138 4.202 4.340 0.000 0.000 0.219 394 R C 2.079 178.279 176.300 -0.167 0.000 1.107 394 R CA 1.175 57.066 56.100 -0.348 0.000 1.021 394 R CB -0.221 29.977 30.300 -0.169 0.000 0.852 394 R HN 0.469 nan 8.270 nan 0.000 0.475 395 R N 0.989 121.488 120.500 -0.002 0.000 2.153 395 R HA -0.016 4.324 4.340 0.000 0.000 0.218 395 R C 1.686 178.052 176.300 0.109 0.000 1.072 395 R CA 1.112 57.276 56.100 0.106 0.000 0.990 395 R CB -0.328 30.116 30.300 0.239 0.000 0.889 395 R HN 0.187 nan 8.270 nan 0.000 0.452 396 L N -0.628 120.629 121.223 0.056 0.000 2.046 396 L HA -0.189 4.151 4.340 0.000 0.000 0.208 396 L C 2.225 179.192 176.870 0.163 0.000 1.077 396 L CA 1.824 56.708 54.840 0.073 0.000 0.747 396 L CB -0.589 41.445 42.059 -0.041 0.000 0.896 396 L HN 0.416 nan 8.230 nan 0.000 0.432 397 H N -0.870 118.221 119.070 0.035 0.000 2.319 397 H HA -0.161 4.395 4.556 0.000 0.000 0.299 397 H C 2.388 177.751 175.328 0.058 0.000 1.092 397 H CA 1.607 57.693 56.048 0.063 0.000 1.302 397 H CB -0.084 29.717 29.762 0.064 0.000 1.373 397 H HN 0.463 nan 8.280 nan 0.000 0.497 398 T N -1.166 113.494 114.554 0.176 0.000 2.995 398 T HA -0.044 4.306 4.350 0.000 0.000 0.269 398 T C 2.092 176.828 174.700 0.060 0.000 1.091 398 T CA 0.821 62.983 62.100 0.102 0.000 1.128 398 T CB -0.549 68.364 68.868 0.076 0.000 0.891 398 T HN 0.054 nan 8.240 nan 0.000 0.492 399 V N 1.178 121.126 119.914 0.056 0.000 2.379 399 V HA -0.014 4.106 4.120 0.000 0.000 0.243 399 V C 2.812 178.883 176.094 -0.038 0.000 1.035 399 V CA 1.142 63.450 62.300 0.012 0.000 1.035 399 V CB -0.542 31.297 31.823 0.027 0.000 0.673 399 V HN 0.336 nan 8.190 nan 0.000 0.457 400 M N 0.059 119.633 119.600 -0.042 0.000 2.080 400 M HA -0.175 4.305 4.480 0.000 0.000 0.260 400 M C 2.236 178.430 176.300 -0.177 0.000 1.068 400 M CA 1.765 56.967 55.300 -0.164 0.000 1.109 400 M CB -1.274 31.233 32.600 -0.156 0.000 1.342 400 M HN 0.394 nan 8.290 nan 0.000 0.405 401 E N 0.257 120.438 120.200 -0.032 0.000 2.267 401 E HA -0.222 4.128 4.350 0.000 0.000 0.197 401 E C 1.940 178.534 176.600 -0.011 0.000 0.998 401 E CA 1.269 57.683 56.400 0.025 0.000 0.830 401 E CB -0.076 29.677 29.700 0.090 0.000 0.751 401 E HN 0.214 nan 8.360 nan 0.000 0.491 402 R N -0.667 119.810 120.500 -0.038 0.000 2.189 402 R HA 0.116 4.456 4.340 0.000 0.000 0.203 402 R C 1.851 178.101 176.300 -0.082 0.000 1.012 402 R CA 0.562 56.636 56.100 -0.043 0.000 1.015 402 R CB -0.465 29.812 30.300 -0.037 0.000 0.938 402 R HN 0.321 nan 8.270 nan 0.000 0.472 403 L N -0.249 120.896 121.223 -0.130 0.000 2.049 403 L HA 0.177 4.517 4.340 0.000 0.000 0.203 403 L C 0.920 177.701 176.870 -0.147 0.000 1.074 403 L CA 1.560 56.284 54.840 -0.193 0.000 0.749 403 L CB -0.236 41.681 42.059 -0.237 0.000 0.907 403 L HN 0.099 nan 8.230 nan 0.000 0.439 404 M N 0.172 119.674 119.600 -0.163 0.000 3.131 404 M HA 0.073 4.553 4.480 0.000 0.000 0.213 404 M C 0.657 176.978 176.300 0.034 0.000 1.307 404 M CA 0.304 55.553 55.300 -0.085 0.000 1.263 404 M CB -1.132 31.253 32.600 -0.358 0.000 1.419 404 M HN 0.281 nan 8.290 nan 0.000 0.446 405 D N 0.814 121.232 120.400 0.030 0.000 2.338 405 D HA -0.032 4.608 4.640 0.000 0.000 0.224 405 D C 1.803 178.167 176.300 0.106 0.000 0.967 405 D CA 1.003 55.038 54.000 0.058 0.000 0.896 405 D CB 0.425 41.233 40.800 0.013 0.000 1.028 405 D HN 0.301 nan 8.370 nan 0.000 0.493 406 K N 0.247 120.716 120.400 0.115 0.000 2.057 406 K HA -0.044 4.276 4.320 0.000 0.000 0.206 406 K C 2.303 179.024 176.600 0.202 0.000 1.050 406 K CA 0.851 57.238 56.287 0.166 0.000 0.935 406 K CB -0.090 32.527 32.500 0.196 0.000 0.715 406 K HN 0.218 nan 8.250 nan 0.000 0.439 407 I N -0.285 120.404 120.570 0.198 0.000 2.277 407 I HA -0.217 3.953 4.170 0.000 0.000 0.243 407 I C 2.182 178.403 176.117 0.172 0.000 1.094 407 I CA 1.126 62.532 61.300 0.177 0.000 1.393 407 I CB -0.243 37.867 38.000 0.183 0.000 1.078 407 I HN 0.156 nan 8.210 nan 0.000 0.417 408 S N 0.383 116.200 115.700 0.195 0.000 2.402 408 S HA -0.269 4.201 4.470 0.000 0.000 0.233 408 S C 1.905 176.640 174.600 0.225 0.000 1.030 408 S CA 1.835 60.157 58.200 0.204 0.000 1.003 408 S CB -0.626 62.709 63.200 0.224 0.000 0.813 408 S HN 0.589 nan 8.310 nan 0.000 0.477 409 F N 2.561 122.551 119.950 0.067 0.000 2.094 409 F HA 0.173 4.700 4.527 0.000 0.000 0.291 409 F C 1.870 177.695 175.800 0.042 0.000 1.109 409 F CA 1.484 59.514 58.000 0.050 0.000 1.221 409 F CB -0.582 38.445 39.000 0.046 0.000 1.014 409 F HN 0.241 nan 8.300 nan 0.000 0.473 410 S N 0.152 115.840 115.700 -0.019 0.000 2.738 410 S HA 0.601 5.071 4.470 0.000 0.000 0.227 410 S C 0.863 175.436 174.600 -0.045 0.000 1.311 410 S CA -0.077 58.037 58.200 -0.143 0.000 1.249 410 S CB 0.063 63.226 63.200 -0.062 0.000 1.030 410 S HN 0.379 nan 8.310 nan 0.000 0.512 411 A N 1.650 124.454 122.820 -0.027 0.000 1.956 411 A HA 0.194 4.514 4.320 0.000 0.000 0.212 411 A C 2.210 179.778 177.584 -0.026 0.000 1.188 411 A CA 0.785 52.821 52.037 -0.000 0.000 0.675 411 A CB -0.722 18.298 19.000 0.034 0.000 0.845 411 A HN 0.581 nan 8.150 nan 0.000 0.455 412 S N 0.913 116.583 115.700 -0.050 0.000 2.368 412 S HA -0.108 4.362 4.470 0.000 0.000 0.224 412 S C 0.873 175.439 174.600 -0.057 0.000 1.029 412 S CA 1.351 59.520 58.200 -0.051 0.000 0.988 412 S CB -0.358 62.803 63.200 -0.064 0.000 0.838 412 S HN 0.570 nan 8.310 nan 0.000 0.462 413 D N 0.745 121.098 120.400 -0.079 0.000 2.332 413 D HA 0.142 4.782 4.640 0.000 0.000 0.244 413 D C 0.142 176.414 176.300 -0.048 0.000 1.136 413 D CA 0.472 54.430 54.000 -0.070 0.000 0.884 413 D CB -0.123 40.618 40.800 -0.097 0.000 0.906 413 D HN 0.363 nan 8.370 nan 0.000 0.520 414 M N 0.306 119.883 119.600 -0.038 0.000 4.125 414 M HA 0.102 4.582 4.480 0.000 0.000 0.476 414 M C -0.292 175.994 176.300 -0.024 0.000 1.980 414 M CA -0.681 54.603 55.300 -0.028 0.000 0.547 414 M CB 0.603 33.190 32.600 -0.022 0.000 1.434 414 M HN -0.243 nan 8.290 nan 0.000 0.548 415 N N 0.993 119.678 118.700 -0.025 0.000 2.454 415 N HA 0.279 5.019 4.740 0.000 0.000 0.254 415 N C 0.900 176.397 175.510 -0.021 0.000 1.228 415 N CA 2.005 55.041 53.050 -0.022 0.000 0.900 415 N CB 0.681 39.154 38.487 -0.022 0.000 1.089 415 N HN 0.602 nan 8.380 nan 0.000 0.449 416 G N 1.727 110.514 108.800 -0.021 0.000 2.353 416 G HA2 -0.222 3.738 3.960 0.000 0.000 0.294 416 G HA3 -0.222 3.738 3.960 0.000 0.000 0.294 416 G C -0.789 174.098 174.900 -0.023 0.000 1.077 416 G CA 0.043 45.131 45.100 -0.021 0.000 1.098 416 G HN 0.698 nan 8.290 nan 0.000 0.511 417 Q N -0.552 119.233 119.800 -0.026 0.000 2.315 417 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 417 Q C -0.747 175.232 176.000 -0.035 0.000 1.053 417 Q CA -0.708 55.077 55.803 -0.030 0.000 0.817 417 Q CB 2.144 30.863 28.738 -0.031 0.000 1.326 417 Q HN 0.206 nan 8.270 nan 0.000 0.423 418 T N 1.952 116.483 114.554 -0.038 0.000 2.832 418 T HA 0.311 4.661 4.350 0.000 0.000 0.313 418 T C -0.149 174.520 174.700 -0.051 0.000 1.035 418 T CA -0.335 61.738 62.100 -0.044 0.000 0.950 418 T CB 0.307 69.153 68.868 -0.037 0.000 0.984 418 T HN 0.224 nan 8.240 nan 0.000 0.486 419 V N 4.719 124.597 119.914 -0.060 0.000 2.465 419 V HA 0.287 4.407 4.120 0.000 0.000 0.279 419 V C 0.468 176.526 176.094 -0.059 0.000 1.045 419 V CA -1.034 61.219 62.300 -0.079 0.000 0.938 419 V CB 0.804 32.574 31.823 -0.089 0.000 0.986 419 V HN 0.727 nan 8.190 nan 0.000 0.467 420 N N 5.008 123.672 118.700 -0.060 0.000 2.437 420 N HA 0.388 5.128 4.740 0.000 0.000 0.243 420 N C -0.490 175.052 175.510 0.055 0.000 1.041 420 N CA -0.139 52.910 53.050 -0.001 0.000 0.940 420 N CB 1.483 39.969 38.487 -0.002 0.000 1.133 420 N HN 0.587 nan 8.380 nan 0.000 0.506 421 I N 3.236 123.923 120.570 0.195 0.000 2.269 421 I HA 0.040 4.210 4.170 0.000 0.000 0.293 421 I C 0.272 176.571 176.117 0.304 0.000 1.106 421 I CA -0.434 61.116 61.300 0.417 0.000 1.248 421 I CB 0.066 38.436 38.000 0.617 0.000 1.444 421 I HN 0.431 nan 8.210 nan 0.000 0.497 422 D N 5.001 125.548 120.400 0.245 0.000 2.650 422 D HA 0.395 5.035 4.640 0.000 0.000 0.255 422 D C 1.016 177.394 176.300 0.130 0.000 1.135 422 D CA -0.693 53.400 54.000 0.154 0.000 1.099 422 D CB 0.869 41.734 40.800 0.108 0.000 1.273 422 D HN 0.261 nan 8.370 nan 0.000 0.628 423 A N -0.040 122.829 122.820 0.082 0.000 1.917 423 A HA -0.054 4.266 4.320 0.000 0.000 0.219 423 A C 2.136 179.760 177.584 0.068 0.000 1.182 423 A CA 3.102 55.173 52.037 0.056 0.000 0.633 423 A CB -1.399 17.626 19.000 0.041 0.000 0.819 423 A HN 0.710 nan 8.150 nan 0.000 0.448 424 A N -2.070 120.804 122.820 0.089 0.000 1.969 424 A HA -0.083 4.237 4.320 0.000 0.000 0.218 424 A C 2.141 179.822 177.584 0.162 0.000 1.169 424 A CA 1.479 53.575 52.037 0.098 0.000 0.635 424 A CB -0.641 18.409 19.000 0.084 0.000 0.810 424 A HN 0.753 nan 8.150 nan 0.000 0.445 425 Y N -0.003 120.312 120.300 0.025 0.000 2.176 425 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 425 Y C 2.358 178.270 175.900 0.020 0.000 1.122 425 Y CA 1.262 59.379 58.100 0.028 0.000 1.128 425 Y CB 0.083 38.569 38.460 0.043 0.000 1.005 425 Y HN 0.100 nan 8.280 nan 0.000 0.509 426 V N 0.921 120.804 119.914 -0.053 0.000 2.287 426 V HA -0.385 3.735 4.120 0.000 0.000 0.248 426 V C 2.674 178.700 176.094 -0.112 0.000 1.053 426 V CA 1.772 63.970 62.300 -0.170 0.000 1.027 426 V CB -1.626 30.143 31.823 -0.091 0.000 0.646 426 V HN 0.586 nan 8.190 nan 0.000 0.447 427 A N -0.349 122.450 122.820 -0.035 0.000 1.859 427 A HA -0.295 4.025 4.320 0.000 0.000 0.217 427 A C 1.862 179.432 177.584 -0.023 0.000 1.198 427 A CA 2.152 54.178 52.037 -0.018 0.000 0.629 427 A CB -0.578 18.428 19.000 0.010 0.000 0.830 427 A HN 0.529 nan 8.150 nan 0.000 0.446 428 D N -0.846 119.554 120.400 -0.000 0.000 3.134 428 D HA 0.523 5.163 4.640 0.000 0.000 0.248 428 D C 0.721 177.007 176.300 -0.022 0.000 1.273 428 D CA 0.635 54.641 54.000 0.010 0.000 0.904 428 D CB 0.251 41.082 40.800 0.053 0.000 1.089 428 D HN 0.316 nan 8.370 nan 0.000 0.478 429 A N 0.034 122.790 122.820 -0.106 0.000 2.009 429 A HA 0.130 4.450 4.320 0.000 0.000 0.197 429 A C 1.748 179.259 177.584 -0.122 0.000 1.471 429 A CA 0.030 51.950 52.037 -0.195 0.000 0.973 429 A CB 0.098 18.839 19.000 -0.432 0.000 1.020 429 A HN 0.341 nan 8.150 nan 0.000 0.476 430 L N -4.291 116.874 121.223 -0.096 0.000 2.519 430 L HA 0.727 5.067 4.340 0.000 0.000 0.194 430 L C 1.433 178.279 176.870 -0.040 0.000 1.072 430 L CA 0.468 55.269 54.840 -0.065 0.000 0.845 430 L CB -0.435 41.585 42.059 -0.065 0.000 1.138 430 L HN 0.574 nan 8.230 nan 0.000 0.487 431 G N 1.027 109.805 108.800 -0.036 0.000 2.145 431 G HA2 -0.047 3.913 3.960 0.000 0.000 0.203 431 G HA3 -0.047 3.913 3.960 0.000 0.000 0.203 431 G C -1.049 173.838 174.900 -0.022 0.000 1.096 431 G CA 0.011 45.097 45.100 -0.023 0.000 1.282 431 G HN 0.721 nan 8.290 nan 0.000 0.474 432 E N -1.558 118.630 120.200 -0.020 0.000 2.390 432 E HA 0.609 4.959 4.350 0.000 0.000 0.280 432 E C -1.567 175.019 176.600 -0.022 0.000 0.992 432 E CA -1.025 55.362 56.400 -0.021 0.000 0.790 432 E CB 2.372 32.062 29.700 -0.018 0.000 1.248 432 E HN 0.913 nan 8.360 nan 0.000 0.447 433 V N 1.881 121.779 119.914 -0.026 0.000 2.465 433 V HA 0.212 4.332 4.120 0.000 0.000 0.263 433 V C -0.313 175.760 176.094 -0.035 0.000 0.981 433 V CA -0.692 61.591 62.300 -0.029 0.000 0.838 433 V CB 0.910 32.716 31.823 -0.029 0.000 1.068 433 V HN 0.597 nan 8.190 nan 0.000 0.458 434 V N 2.039 121.933 119.914 -0.033 0.000 3.083 434 V HA 0.290 4.410 4.120 0.000 0.000 0.306 434 V C 0.933 177.003 176.094 -0.040 0.000 1.077 434 V CA -0.626 61.651 62.300 -0.038 0.000 1.073 434 V CB 1.339 33.142 31.823 -0.033 0.000 1.081 434 V HN 0.814 nan 8.190 nan 0.000 0.474 435 E N 1.579 121.751 120.200 -0.046 0.000 2.485 435 E HA -0.084 4.266 4.350 0.000 0.000 0.266 435 E C 0.767 177.341 176.600 -0.044 0.000 1.137 435 E CA 0.354 56.725 56.400 -0.048 0.000 1.010 435 E CB 0.372 30.039 29.700 -0.055 0.000 0.986 435 E HN 0.690 nan 8.360 nan 0.000 0.460 436 N N 0.586 119.260 118.700 -0.044 0.000 2.027 436 N HA -0.232 4.508 4.740 0.000 0.000 0.185 436 N C 1.160 176.638 175.510 -0.054 0.000 1.101 436 N CA 1.494 54.519 53.050 -0.041 0.000 0.903 436 N CB 0.146 38.612 38.487 -0.034 0.000 1.041 436 N HN 0.489 nan 8.380 nan 0.000 0.430 437 E N -0.970 119.181 120.200 -0.081 0.000 2.490 437 E HA 0.030 4.380 4.350 0.000 0.000 0.184 437 E C 0.260 176.751 176.600 -0.181 0.000 0.927 437 E CA 0.309 56.648 56.400 -0.103 0.000 1.387 437 E CB -0.702 28.951 29.700 -0.078 0.000 1.570 437 E HN 0.452 nan 8.360 nan 0.000 0.762 438 D N 0.981 121.247 120.400 -0.223 0.000 3.609 438 D HA -0.348 4.292 4.640 0.000 0.000 0.548 438 D C 1.617 177.625 176.300 -0.486 0.000 1.197 438 D CA 3.660 57.438 54.000 -0.371 0.000 1.532 438 D CB -0.795 39.873 40.800 -0.219 0.000 0.415 438 D HN 0.359 nan 8.370 nan 0.000 0.646 439 L N -1.669 119.386 121.223 -0.280 0.000 1.958 439 L HA -0.222 4.118 4.340 0.000 0.000 0.238 439 L C 2.309 179.053 176.870 -0.211 0.000 1.092 439 L CA 2.172 56.883 54.840 -0.216 0.000 0.826 439 L CB -1.535 40.448 42.059 -0.126 0.000 0.909 439 L HN 0.032 nan 8.230 nan 0.000 0.436 440 S N -0.637 114.981 115.700 -0.138 0.000 2.476 440 S HA -0.209 4.262 4.470 0.000 0.000 0.260 440 S C 1.936 176.484 174.600 -0.086 0.000 1.009 440 S CA 1.444 59.589 58.200 -0.090 0.000 0.980 440 S CB -0.515 62.646 63.200 -0.065 0.000 0.751 440 S HN 0.344 nan 8.310 nan 0.000 0.511 441 R N 0.642 121.033 120.500 -0.182 0.000 2.041 441 R HA 0.140 4.480 4.340 0.000 0.000 0.221 441 R C 0.196 176.553 176.300 0.095 0.000 1.196 441 R CA 0.941 56.988 56.100 -0.089 0.000 0.969 441 R CB -0.417 29.743 30.300 -0.232 0.000 0.858 441 R HN 0.515 nan 8.270 nan 0.000 0.444 442 F N 0.589 120.534 119.950 -0.008 0.000 2.531 442 F HA 0.562 5.089 4.527 0.000 0.000 0.333 442 F C -0.635 175.160 175.800 -0.008 0.000 1.292 442 F CA -1.430 56.566 58.000 -0.007 0.000 1.184 442 F CB 0.708 39.704 39.000 -0.007 0.000 1.426 442 F HN -0.280 nan 8.300 nan 0.000 0.559 443 I N 4.374 124.981 120.570 0.060 0.000 2.753 443 I HA 0.319 4.489 4.170 0.000 0.000 0.291 443 I C -0.920 175.208 176.117 0.018 0.000 1.425 443 I CA -0.846 60.467 61.300 0.023 0.000 1.039 443 I CB 2.268 40.248 38.000 -0.034 0.000 1.349 443 I HN 0.257 nan 8.210 nan 0.000 0.430 444 L N 0.000 121.235 121.223 0.020 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.848 54.840 0.014 0.000 0.813 444 L CB 0.000 42.070 42.059 0.018 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502