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 2zod_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELLKLVRSSX XXXXXXXXXL QEILKGFNIY TDESTLVSIX XXAGVYEHNG DATA SEQUENCE IIWVYTVDII TPVVNDPYLW GAISTANALS DVYAMGGIPV NALAISCFNN DATA SEQUENCE CELDIEIFRE VIRGALDKLR EAKTVLLGGH TIDDKEPKFG LSVAGICPEG DATA SEQUENCE KYITQSGAQV GQLLILTKPI GTGILIKGLK EGILKEEDIN EAIENMLALN DATA SEQUENCE DKARNLMLSL DATACTDVTG FGLLGHAWNI CKNSNIGARI FFEKVPYYQL DATA SEQUENCE SENLVKKKIY PKGAIENLNF VKNYLKSNLD NWKLILLSDP VTSGGLLFTI DATA SEQUENCE NKEKLEKIDE TAKELEVNYW IIGETIAENV LEVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.548 176.600 -0.087 0.000 1.382 3 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 3 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 4 L N 1.259 122.403 121.223 -0.132 0.000 2.127 4 L HA 0.118 4.451 4.340 -0.012 0.000 0.203 4 L C 2.395 179.135 176.870 -0.216 0.000 1.080 4 L CA 0.719 55.433 54.840 -0.210 0.000 0.768 4 L CB -0.182 41.680 42.059 -0.328 0.000 0.924 4 L HN 0.178 nan 8.230 nan 0.000 0.444 5 L N 0.655 121.768 121.223 -0.184 0.000 2.191 5 L HA -0.201 4.132 4.340 -0.012 0.000 0.212 5 L C 2.462 179.269 176.870 -0.104 0.000 1.103 5 L CA 1.314 56.062 54.840 -0.154 0.000 0.769 5 L CB -0.472 41.516 42.059 -0.119 0.000 0.908 5 L HN 0.389 nan 8.230 nan 0.000 0.438 6 K N 0.186 120.537 120.400 -0.082 0.000 2.487 6 K HA -0.018 4.295 4.320 -0.012 0.000 0.192 6 K C 1.530 178.104 176.600 -0.044 0.000 1.027 6 K CA 0.648 56.902 56.287 -0.054 0.000 1.054 6 K CB 0.037 32.512 32.500 -0.041 0.000 0.824 6 K HN 0.323 nan 8.250 nan 0.000 0.510 7 L N 1.865 123.054 121.223 -0.057 0.000 2.567 7 L HA 0.109 4.442 4.340 -0.012 0.000 0.225 7 L C 0.583 177.439 176.870 -0.025 0.000 1.119 7 L CA -0.468 54.353 54.840 -0.031 0.000 0.871 7 L CB 0.550 42.593 42.059 -0.027 0.000 1.036 7 L HN 0.097 nan 8.230 nan 0.000 0.459 8 V N -1.976 117.910 119.914 -0.046 0.000 2.465 8 V HA 0.395 4.508 4.120 -0.012 0.000 0.279 8 V C 0.763 176.849 176.094 -0.013 0.000 1.045 8 V CA -1.136 61.146 62.300 -0.030 0.000 0.938 8 V CB 0.943 32.734 31.823 -0.053 0.000 0.986 8 V HN 0.112 nan 8.190 nan 0.000 0.467 9 R N 3.238 123.740 120.500 0.003 0.000 2.971 9 R HA 0.234 4.567 4.340 -0.012 0.000 0.278 9 R C 0.708 177.010 176.300 0.004 0.000 1.022 9 R CA 0.529 56.634 56.100 0.007 0.000 1.187 9 R CB 0.221 30.531 30.300 0.017 0.000 1.126 9 R HN 0.938 nan 8.270 nan 0.000 0.510 10 S N -1.001 114.703 115.700 0.007 0.000 2.960 10 S HA 0.098 4.561 4.470 -0.012 0.000 0.256 10 S C -0.350 174.258 174.600 0.013 0.000 1.017 10 S CA -0.290 57.913 58.200 0.006 0.000 1.144 10 S CB 0.442 63.641 63.200 -0.002 0.000 1.109 10 S HN 0.710 nan 8.310 nan 0.000 0.638 23 Q N 0.770 120.622 119.800 0.087 0.000 2.170 23 Q HA -0.170 4.163 4.340 -0.012 0.000 0.203 23 Q C 1.328 177.377 176.000 0.082 0.000 0.976 23 Q CA 2.347 58.199 55.803 0.082 0.000 0.858 23 Q CB -0.465 28.313 28.738 0.066 0.000 0.907 23 Q HN 0.606 nan 8.270 nan 0.000 0.433 24 E N 0.136 120.383 120.200 0.080 0.000 2.107 24 E HA -0.106 4.237 4.350 -0.012 0.000 0.191 24 E C 1.786 178.426 176.600 0.067 0.000 0.982 24 E CA 1.027 57.468 56.400 0.068 0.000 0.809 24 E CB -0.082 29.663 29.700 0.074 0.000 0.756 24 E HN 0.376 nan 8.360 nan 0.000 0.459 25 I N 1.085 121.712 120.570 0.095 0.000 2.226 25 I HA -0.257 3.906 4.170 -0.012 0.000 0.245 25 I C 2.235 178.485 176.117 0.222 0.000 1.100 25 I CA 1.231 62.605 61.300 0.123 0.000 1.374 25 I CB -0.304 37.799 38.000 0.171 0.000 1.057 25 I HN 0.071 nan 8.210 nan 0.000 0.413 26 L N -0.253 121.101 121.223 0.219 0.000 2.217 26 L HA -0.132 4.200 4.340 -0.012 0.000 0.211 26 L C 2.419 179.411 176.870 0.203 0.000 1.107 26 L CA 0.852 55.847 54.840 0.258 0.000 0.783 26 L CB -0.566 41.583 42.059 0.150 0.000 0.919 26 L HN 0.137 nan 8.230 nan 0.000 0.442 27 K N 0.346 120.815 120.400 0.115 0.000 2.148 27 K HA -0.044 4.269 4.320 -0.012 0.000 0.204 27 K C 1.887 178.506 176.600 0.033 0.000 1.050 27 K CA 1.224 57.552 56.287 0.069 0.000 0.942 27 K CB -0.466 32.059 32.500 0.043 0.000 0.724 27 K HN 0.336 nan 8.250 nan 0.000 0.446 28 G N -0.168 108.614 108.800 -0.030 0.000 2.920 28 G HA2 -0.005 3.948 3.960 -0.012 0.000 0.208 28 G HA3 -0.005 3.948 3.960 -0.012 0.000 0.208 28 G C 0.065 174.799 174.900 -0.276 0.000 1.159 28 G CA -0.061 44.937 45.100 -0.170 0.000 0.784 28 G HN -0.000 nan 8.290 nan 0.000 0.535 29 F N -0.076 119.888 119.950 0.024 0.000 2.523 29 F HA 0.439 4.960 4.527 -0.009 0.000 0.329 29 F C -0.061 175.754 175.800 0.026 0.000 1.061 29 F CA -1.564 56.451 58.000 0.025 0.000 0.967 29 F CB 1.413 40.429 39.000 0.026 0.000 1.218 29 F HN -0.199 nan 8.300 nan 0.000 0.480 30 N N 2.858 121.728 118.700 0.283 0.000 2.437 30 N HA 0.341 5.073 4.740 -0.012 0.000 0.243 30 N C -0.759 174.841 175.510 0.150 0.000 1.041 30 N CA -0.007 53.141 53.050 0.162 0.000 0.940 30 N CB 0.817 39.381 38.487 0.128 0.000 1.133 30 N HN 0.404 nan 8.380 nan 0.000 0.506 31 I N 2.332 122.973 120.570 0.118 0.000 2.353 31 I HA 0.134 4.297 4.170 -0.012 0.000 0.293 31 I C 0.210 176.381 176.117 0.091 0.000 0.992 31 I CA -1.065 60.292 61.300 0.095 0.000 1.268 31 I CB 0.694 38.738 38.000 0.073 0.000 1.387 31 I HN 0.379 nan 8.210 nan 0.000 0.478 32 Y N 7.302 127.608 120.300 0.009 0.000 2.544 32 Y HA 0.246 4.791 4.550 -0.009 0.000 0.330 32 Y C 0.448 176.361 175.900 0.022 0.000 1.136 32 Y CA 0.005 58.112 58.100 0.011 0.000 1.417 32 Y CB 0.439 38.896 38.460 -0.005 0.000 1.229 32 Y HN 0.715 nan 8.280 nan 0.000 0.532 33 T N 2.334 116.445 114.554 -0.738 0.000 2.778 33 T HA 0.699 5.042 4.350 -0.012 0.000 0.293 33 T C -1.275 173.056 174.700 -0.615 0.000 1.144 33 T CA -0.646 61.137 62.100 -0.528 0.000 1.010 33 T CB 2.121 70.876 68.868 -0.188 0.000 1.325 33 T HN 0.627 nan 8.240 nan 0.000 0.515 34 D N -1.561 118.677 120.400 -0.269 0.000 2.636 34 D HA 0.320 4.953 4.640 -0.012 0.000 0.275 34 D C 1.090 177.336 176.300 -0.090 0.000 1.130 34 D CA -0.776 53.129 54.000 -0.158 0.000 1.031 34 D CB 0.516 41.288 40.800 -0.047 0.000 1.451 34 D HN 0.575 nan 8.370 nan 0.000 0.505 35 E N -0.067 120.093 120.200 -0.066 0.000 2.265 35 E HA -0.129 4.214 4.350 -0.012 0.000 0.196 35 E C 0.907 177.445 176.600 -0.104 0.000 0.996 35 E CA 0.925 57.286 56.400 -0.066 0.000 0.832 35 E CB -0.617 29.055 29.700 -0.047 0.000 0.756 35 E HN 0.284 nan 8.360 nan 0.000 0.491 36 S N 0.485 116.091 115.700 -0.156 0.000 2.607 36 S HA 0.019 4.482 4.470 -0.012 0.000 0.224 36 S C 0.306 174.647 174.600 -0.433 0.000 0.969 36 S CA 0.355 58.352 58.200 -0.339 0.000 0.927 36 S CB 0.019 62.914 63.200 -0.508 0.000 0.772 36 S HN 0.248 nan 8.310 nan 0.000 0.533 37 T N 3.365 117.808 114.554 -0.185 0.000 2.733 37 T HA 0.320 4.663 4.350 -0.012 0.000 0.294 37 T C -0.074 174.596 174.700 -0.050 0.000 0.956 37 T CA -0.338 61.728 62.100 -0.057 0.000 0.987 37 T CB 0.830 69.720 68.868 0.037 0.000 0.920 37 T HN -0.045 nan 8.240 nan 0.000 0.470 38 L N 4.431 125.621 121.223 -0.055 0.000 3.108 38 L HA 0.369 4.702 4.340 -0.012 0.000 0.251 38 L C 0.581 177.439 176.870 -0.021 0.000 1.315 38 L CA -0.075 54.745 54.840 -0.034 0.000 1.048 38 L CB -0.690 41.334 42.059 -0.058 0.000 1.432 38 L HN 0.421 nan 8.230 nan 0.000 0.543 39 V N 0.248 120.167 119.914 0.008 0.000 3.403 39 V HA 0.503 4.616 4.120 -0.012 0.000 0.305 39 V C 0.841 176.958 176.094 0.039 0.000 1.060 39 V CA 0.168 62.484 62.300 0.027 0.000 1.053 39 V CB 2.097 33.948 31.823 0.046 0.000 1.198 39 V HN 0.560 nan 8.190 nan 0.000 0.447 40 S N 1.733 117.461 115.700 0.046 0.000 2.530 40 S HA 0.214 4.677 4.470 -0.012 0.000 0.203 40 S C -0.344 174.283 174.600 0.046 0.000 0.787 40 S CA -0.249 57.978 58.200 0.045 0.000 1.015 40 S CB -0.712 62.519 63.200 0.050 0.000 1.687 40 S HN 0.833 nan 8.310 nan 0.000 0.484 46 G N 0.536 109.395 108.800 0.099 0.000 2.546 46 G HA2 0.550 4.502 3.960 -0.012 0.000 0.320 46 G HA3 0.550 4.502 3.960 -0.012 0.000 0.320 46 G C -0.787 174.211 174.900 0.164 0.000 0.984 46 G CA 0.092 45.275 45.100 0.138 0.000 1.183 46 G HN 0.943 nan 8.290 nan 0.000 0.443 47 V N 3.010 122.976 119.914 0.087 0.000 2.495 47 V HA 0.547 4.660 4.120 -0.012 0.000 0.298 47 V C -1.024 175.159 176.094 0.148 0.000 1.031 47 V CA -0.856 61.446 62.300 0.003 0.000 0.871 47 V CB 1.575 33.188 31.823 -0.351 0.000 0.988 47 V HN 0.657 nan 8.190 nan 0.000 0.432 48 Y N 3.031 123.389 120.300 0.098 0.000 2.433 48 Y HA 0.519 5.063 4.550 -0.011 0.000 0.337 48 Y C -0.413 175.609 175.900 0.203 0.000 1.026 48 Y CA -0.618 57.579 58.100 0.162 0.000 1.037 48 Y CB 1.761 40.393 38.460 0.288 0.000 1.245 48 Y HN 0.650 nan 8.280 nan 0.000 0.443 49 E N 5.375 125.342 120.200 -0.389 0.000 2.191 49 E HA 0.241 4.584 4.350 -0.012 0.000 0.278 49 E C -1.799 174.730 176.600 -0.118 0.000 0.972 49 E CA -0.227 56.082 56.400 -0.150 0.000 0.804 49 E CB 1.121 30.725 29.700 -0.161 0.000 1.110 49 E HN 0.878 nan 8.360 nan 0.000 0.394 50 H N 4.704 123.832 119.070 0.098 0.000 3.149 50 H HA 0.160 4.709 4.556 -0.012 0.000 0.334 50 H C -0.688 174.737 175.328 0.161 0.000 1.000 50 H CA -0.098 56.040 56.048 0.149 0.000 1.415 50 H CB 0.241 30.181 29.762 0.297 0.000 1.819 50 H HN 0.863 nan 8.280 nan 0.000 0.486 51 N N 3.256 121.757 118.700 -0.332 0.000 2.727 51 N HA -0.254 4.478 4.740 -0.012 0.000 0.249 51 N C 0.936 176.431 175.510 -0.024 0.000 1.048 51 N CA 0.771 53.717 53.050 -0.173 0.000 0.714 51 N CB -0.779 37.640 38.487 -0.113 0.000 0.959 51 N HN 1.026 nan 8.380 nan 0.000 0.544 52 G N -1.206 107.580 108.800 -0.024 0.000 2.205 52 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.261 52 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.261 52 G C 0.128 175.031 174.900 0.006 0.000 0.980 52 G CA 0.449 45.544 45.100 -0.008 0.000 0.632 52 G HN 0.409 nan 8.290 nan 0.000 0.533 53 I N 1.867 122.468 120.570 0.051 0.000 2.353 53 I HA 0.408 4.571 4.170 -0.012 0.000 0.293 53 I C 0.361 176.482 176.117 0.006 0.000 0.992 53 I CA -1.438 59.852 61.300 -0.016 0.000 1.268 53 I CB 1.274 39.259 38.000 -0.025 0.000 1.387 53 I HN -0.095 nan 8.210 nan 0.000 0.478 54 I N 5.822 126.330 120.570 -0.104 0.000 2.291 54 I HA 0.171 4.334 4.170 -0.012 0.000 0.290 54 I C -0.433 175.601 176.117 -0.140 0.000 1.050 54 I CA -0.532 60.738 61.300 -0.050 0.000 1.245 54 I CB 0.152 38.138 38.000 -0.023 0.000 1.405 54 I HN 0.467 nan 8.210 nan 0.000 0.478 55 W N 6.442 127.705 121.300 -0.061 0.000 2.449 55 W HA 0.589 5.244 4.660 -0.010 0.000 0.331 55 W C 0.066 176.392 176.519 -0.321 0.000 1.119 55 W CA -0.618 56.597 57.345 -0.216 0.000 1.240 55 W CB 1.531 30.854 29.460 -0.229 0.000 1.251 55 W HN 0.315 nan 8.180 nan 0.000 0.576 56 V N 0.877 120.652 119.914 -0.232 0.000 2.735 56 V HA 0.674 4.786 4.120 -0.012 0.000 0.310 56 V C -1.557 174.317 176.094 -0.367 0.000 1.061 56 V CA -1.474 60.712 62.300 -0.191 0.000 0.913 56 V CB 1.335 33.107 31.823 -0.084 0.000 1.005 56 V HN 0.530 nan 8.190 nan 0.000 0.428 57 Y N 1.437 121.778 120.300 0.068 0.000 2.536 57 Y HA 0.886 5.430 4.550 -0.010 0.000 0.347 57 Y C 0.431 176.338 175.900 0.011 0.000 1.000 57 Y CA -0.488 57.632 58.100 0.034 0.000 1.051 57 Y CB 2.637 41.097 38.460 0.001 0.000 1.259 57 Y HN 0.968 nan 8.280 nan 0.000 0.468 58 T N 0.652 115.301 114.554 0.157 0.000 2.769 58 T HA 0.686 5.029 4.350 -0.012 0.000 0.306 58 T C -2.306 172.424 174.700 0.049 0.000 1.400 58 T CA -0.597 61.553 62.100 0.083 0.000 1.007 58 T CB 1.560 70.455 68.868 0.046 0.000 1.392 58 T HN 0.648 nan 8.240 nan 0.000 0.500 59 V N 2.201 122.131 119.914 0.028 0.000 2.891 59 V HA 0.759 4.872 4.120 -0.012 0.000 0.304 59 V C -2.191 173.902 176.094 -0.002 0.000 1.171 59 V CA -0.447 61.852 62.300 -0.002 0.000 0.943 59 V CB 2.181 33.998 31.823 -0.010 0.000 1.037 59 V HN 1.003 nan 8.190 nan 0.000 0.427 60 D N 4.658 125.043 120.400 -0.025 0.000 2.977 60 D HA 0.558 5.191 4.640 -0.012 0.000 0.220 60 D C -1.358 174.918 176.300 -0.040 0.000 1.267 60 D CA -0.066 53.926 54.000 -0.014 0.000 0.884 60 D CB 1.971 42.774 40.800 0.005 0.000 1.667 60 D HN 0.584 nan 8.370 nan 0.000 0.536 61 I N 4.080 124.644 120.570 -0.011 0.000 2.498 61 I HA 0.528 4.691 4.170 -0.012 0.000 0.290 61 I C -0.047 176.123 176.117 0.087 0.000 1.032 61 I CA -0.925 60.376 61.300 0.001 0.000 1.073 61 I CB 1.870 39.873 38.000 0.004 0.000 1.251 61 I HN 0.327 nan 8.210 nan 0.000 0.426 62 I N 1.323 122.000 120.570 0.178 0.000 3.042 62 I HA 0.685 4.848 4.170 -0.012 0.000 0.310 62 I C 0.113 176.505 176.117 0.459 0.000 1.117 62 I CA -0.622 60.836 61.300 0.263 0.000 1.003 62 I CB 2.286 40.442 38.000 0.260 0.000 1.228 62 I HN 0.548 nan 8.210 nan 0.000 0.443 63 T N 0.315 115.055 114.554 0.309 0.000 2.816 63 T HA 0.474 4.816 4.350 -0.012 0.000 0.282 63 T C -2.592 172.103 174.700 -0.008 0.000 0.993 63 T CA -1.627 60.595 62.100 0.203 0.000 0.994 63 T CB 0.442 69.338 68.868 0.047 0.000 1.025 63 T HN 0.462 nan 8.240 nan 0.000 0.529 64 P HA 0.111 nan 4.420 nan 0.000 0.265 64 P C 0.443 177.425 177.300 -0.529 0.000 1.193 64 P CA -0.165 62.101 63.100 -1.389 0.000 0.765 64 P CB 0.668 31.609 31.700 -1.264 0.000 0.823 65 V N 4.292 124.000 119.914 -0.343 0.000 3.523 65 V HA 0.094 4.207 4.120 -0.012 0.000 0.255 65 V C 0.396 176.438 176.094 -0.088 0.000 1.226 65 V CA 0.935 63.183 62.300 -0.086 0.000 1.092 65 V CB 0.374 32.241 31.823 0.073 0.000 0.817 65 V HN 0.371 nan 8.190 nan 0.000 0.458 66 V N -2.680 117.161 119.914 -0.122 0.000 3.167 66 V HA 0.623 4.736 4.120 -0.012 0.000 0.310 66 V C 0.507 176.525 176.094 -0.127 0.000 1.207 66 V CA -0.607 61.647 62.300 -0.077 0.000 1.059 66 V CB 1.443 33.266 31.823 0.000 0.000 1.079 66 V HN 0.049 nan 8.190 nan 0.000 0.446 67 N N 0.274 118.923 118.700 -0.085 0.000 2.422 67 N HA 0.024 4.757 4.740 -0.012 0.000 0.181 67 N C 0.150 175.628 175.510 -0.053 0.000 1.080 67 N CA 0.570 53.564 53.050 -0.094 0.000 0.893 67 N CB 0.129 38.574 38.487 -0.070 0.000 0.973 67 N HN 0.854 nan 8.380 nan 0.000 0.456 68 D N 1.583 121.980 120.400 -0.006 0.000 2.352 68 D HA 0.103 4.736 4.640 -0.012 0.000 0.245 68 D C -1.624 174.730 176.300 0.090 0.000 1.224 68 D CA -1.938 52.087 54.000 0.041 0.000 0.879 68 D CB 1.681 42.521 40.800 0.068 0.000 1.057 68 D HN 0.012 nan 8.370 nan 0.000 0.491 69 P HA -0.194 nan 4.420 nan 0.000 0.216 69 P C 1.198 178.530 177.300 0.054 0.000 1.153 69 P CA 1.045 64.187 63.100 0.070 0.000 0.858 69 P CB -0.017 31.659 31.700 -0.039 0.000 0.789 70 Y N 0.153 120.427 120.300 -0.043 0.000 2.145 70 Y HA -0.175 4.369 4.550 -0.011 0.000 0.286 70 Y C 2.123 178.011 175.900 -0.021 0.000 1.145 70 Y CA 1.504 59.569 58.100 -0.059 0.000 1.148 70 Y CB -0.977 37.457 38.460 -0.043 0.000 0.981 70 Y HN -0.220 nan 8.280 nan 0.000 0.507 71 L N -1.315 120.023 121.223 0.192 0.000 2.083 71 L HA -0.235 4.098 4.340 -0.012 0.000 0.209 71 L C 2.270 179.200 176.870 0.099 0.000 1.083 71 L CA 1.461 56.380 54.840 0.131 0.000 0.752 71 L CB -0.738 41.416 42.059 0.157 0.000 0.899 71 L HN 0.494 nan 8.230 nan 0.000 0.433 72 W N 1.146 122.393 121.300 -0.088 0.000 2.358 72 W HA -0.102 4.550 4.660 -0.013 0.000 0.303 72 W C 2.233 178.695 176.519 -0.095 0.000 1.208 72 W CA 1.363 58.660 57.345 -0.080 0.000 1.274 72 W CB -0.772 28.625 29.460 -0.106 0.000 1.138 72 W HN 0.043 nan 8.180 nan 0.000 0.515 73 G N 0.137 108.717 108.800 -0.366 0.000 2.408 73 G HA2 -0.150 3.803 3.960 -0.012 0.000 0.217 73 G HA3 -0.150 3.803 3.960 -0.012 0.000 0.217 73 G C 1.642 176.371 174.900 -0.285 0.000 1.150 73 G CA 1.527 46.281 45.100 -0.577 0.000 0.776 73 G HN 0.437 nan 8.290 nan 0.000 0.542 74 A N 0.619 123.270 122.820 -0.281 0.000 1.897 74 A HA 0.171 4.484 4.320 -0.012 0.000 0.215 74 A C 2.376 179.939 177.584 -0.035 0.000 1.181 74 A CA 0.975 52.908 52.037 -0.174 0.000 0.620 74 A CB -0.277 18.598 19.000 -0.210 0.000 0.821 74 A HN 0.346 nan 8.150 nan 0.000 0.443 75 I N -0.630 119.946 120.570 0.011 0.000 2.252 75 I HA -0.201 3.962 4.170 -0.012 0.000 0.245 75 I C 2.833 179.002 176.117 0.086 0.000 1.102 75 I CA 1.500 62.846 61.300 0.077 0.000 1.385 75 I CB -0.229 37.850 38.000 0.132 0.000 1.064 75 I HN 0.427 nan 8.210 nan 0.000 0.414 76 S N 0.153 115.895 115.700 0.070 0.000 2.382 76 S HA -0.188 4.274 4.470 -0.012 0.000 0.228 76 S C 2.047 176.679 174.600 0.053 0.000 1.027 76 S CA 2.229 60.474 58.200 0.074 0.000 0.991 76 S CB -0.301 62.924 63.200 0.041 0.000 0.823 76 S HN 0.414 nan 8.310 nan 0.000 0.469 77 T N 1.896 116.484 114.554 0.058 0.000 2.777 77 T HA 0.056 4.399 4.350 -0.012 0.000 0.266 77 T C 2.089 176.822 174.700 0.055 0.000 1.040 77 T CA 1.302 63.432 62.100 0.049 0.000 1.141 77 T CB -0.687 68.210 68.868 0.049 0.000 0.868 77 T HN 0.538 nan 8.240 nan 0.000 0.444 78 A N 1.796 124.658 122.820 0.071 0.000 1.902 78 A HA -0.143 4.170 4.320 -0.012 0.000 0.217 78 A C 2.136 179.786 177.584 0.111 0.000 1.181 78 A CA 2.054 54.156 52.037 0.108 0.000 0.623 78 A CB -0.905 18.156 19.000 0.102 0.000 0.818 78 A HN 0.547 nan 8.150 nan 0.000 0.443 79 N N 0.112 118.864 118.700 0.087 0.000 2.084 79 N HA -0.089 4.644 4.740 -0.012 0.000 0.190 79 N C 1.718 177.262 175.510 0.057 0.000 1.030 79 N CA 1.952 55.050 53.050 0.079 0.000 0.849 79 N CB -0.322 38.212 38.487 0.079 0.000 1.012 79 N HN 0.347 nan 8.380 nan 0.000 0.423 80 A N 0.250 123.089 122.820 0.031 0.000 1.930 80 A HA -0.002 4.311 4.320 -0.012 0.000 0.217 80 A C 2.193 179.769 177.584 -0.014 0.000 1.175 80 A CA 0.879 52.916 52.037 -0.000 0.000 0.627 80 A CB -0.671 18.306 19.000 -0.037 0.000 0.815 80 A HN 0.376 nan 8.150 nan 0.000 0.443 81 L N -0.750 120.467 121.223 -0.011 0.000 2.291 81 L HA -0.094 4.238 4.340 -0.012 0.000 0.214 81 L C 2.771 179.569 176.870 -0.120 0.000 1.120 81 L CA 1.027 55.800 54.840 -0.113 0.000 0.799 81 L CB -0.381 41.636 42.059 -0.070 0.000 0.925 81 L HN 0.479 nan 8.230 nan 0.000 0.446 82 S N 0.397 116.156 115.700 0.099 0.000 2.374 82 S HA -0.271 4.191 4.470 -0.012 0.000 0.227 82 S C 1.540 176.210 174.600 0.118 0.000 1.037 82 S CA 2.089 60.413 58.200 0.207 0.000 1.024 82 S CB -0.178 63.116 63.200 0.156 0.000 0.861 82 S HN 0.440 nan 8.310 nan 0.000 0.456 83 D N -0.134 120.294 120.400 0.046 0.000 2.144 83 D HA -0.060 4.573 4.640 -0.012 0.000 0.199 83 D C 1.916 178.222 176.300 0.011 0.000 0.984 83 D CA 1.044 55.070 54.000 0.045 0.000 0.834 83 D CB -0.112 40.714 40.800 0.044 0.000 0.955 83 D HN 0.276 nan 8.370 nan 0.000 0.465 84 V N 0.114 119.975 119.914 -0.088 0.000 2.307 84 V HA -0.258 3.855 4.120 -0.012 0.000 0.245 84 V C 1.748 177.781 176.094 -0.102 0.000 1.045 84 V CA 1.401 63.611 62.300 -0.150 0.000 1.024 84 V CB -0.626 31.018 31.823 -0.298 0.000 0.651 84 V HN 0.244 nan 8.190 nan 0.000 0.449 85 Y N 0.827 121.137 120.300 0.017 0.000 2.165 85 Y HA -0.161 4.382 4.550 -0.011 0.000 0.286 85 Y C 2.548 178.456 175.900 0.013 0.000 1.155 85 Y CA 1.073 59.179 58.100 0.010 0.000 1.164 85 Y CB -1.247 37.224 38.460 0.018 0.000 0.978 85 Y HN 0.201 nan 8.280 nan 0.000 0.513 86 A N -0.484 122.450 122.820 0.189 0.000 2.070 86 A HA -0.154 4.159 4.320 -0.012 0.000 0.220 86 A C 1.974 179.619 177.584 0.102 0.000 1.159 86 A CA 1.458 53.575 52.037 0.135 0.000 0.656 86 A CB -0.764 18.314 19.000 0.130 0.000 0.800 86 A HN 0.478 nan 8.150 nan 0.000 0.453 87 M N -1.309 118.345 119.600 0.092 0.000 2.453 87 M HA 0.213 4.685 4.480 -0.012 0.000 0.239 87 M C 1.245 177.602 176.300 0.095 0.000 1.151 87 M CA 0.642 56.001 55.300 0.098 0.000 0.989 87 M CB 0.349 33.002 32.600 0.088 0.000 1.548 87 M HN 0.574 nan 8.290 nan 0.000 0.479 88 G N 0.454 109.295 108.800 0.068 0.000 2.159 88 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.256 88 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.256 88 G C 0.259 175.184 174.900 0.041 0.000 0.977 88 G CA -0.099 45.028 45.100 0.045 0.000 0.652 88 G HN 0.613 nan 8.290 nan 0.000 0.531 89 G N -0.890 107.928 108.800 0.030 0.000 2.511 89 G HA2 0.678 4.631 3.960 -0.012 0.000 0.316 89 G HA3 0.678 4.631 3.960 -0.012 0.000 0.316 89 G C -0.296 174.588 174.900 -0.027 0.000 1.210 89 G CA -0.940 44.145 45.100 -0.026 0.000 0.969 89 G HN 0.605 nan 8.290 nan 0.000 0.492 90 I N 1.262 121.786 120.570 -0.076 0.000 2.389 90 I HA 0.253 4.415 4.170 -0.012 0.000 0.288 90 I C -2.275 173.762 176.117 -0.133 0.000 0.999 90 I CA -2.109 59.159 61.300 -0.054 0.000 1.129 90 I CB 2.774 40.758 38.000 -0.026 0.000 1.288 90 I HN 0.201 nan 8.210 nan 0.000 0.444 91 P HA 0.025 nan 4.420 nan 0.000 0.264 91 P C 0.328 177.588 177.300 -0.068 0.000 1.193 91 P CA 0.118 63.121 63.100 -0.161 0.000 0.763 91 P CB 1.061 32.636 31.700 -0.208 0.000 0.810 92 V N 2.137 122.033 119.914 -0.030 0.000 2.911 92 V HA 0.124 4.237 4.120 -0.012 0.000 0.237 92 V C 0.619 176.747 176.094 0.058 0.000 1.156 92 V CA 1.248 63.557 62.300 0.016 0.000 1.180 92 V CB -0.302 31.538 31.823 0.027 0.000 0.932 92 V HN 0.645 nan 8.190 nan 0.000 0.483 93 N N -0.335 118.415 118.700 0.083 0.000 2.853 93 N HA 0.758 5.491 4.740 -0.012 0.000 0.258 93 N C -0.929 174.611 175.510 0.050 0.000 1.444 93 N CA 0.108 53.201 53.050 0.071 0.000 0.837 93 N CB 2.097 40.640 38.487 0.094 0.000 1.489 93 N HN 0.310 nan 8.380 nan 0.000 0.529 94 A N -0.545 122.295 122.820 0.033 0.000 2.601 94 A HA 0.701 5.014 4.320 -0.012 0.000 0.291 94 A C -2.021 175.566 177.584 0.005 0.000 1.075 94 A CA -0.775 51.270 52.037 0.015 0.000 0.671 94 A CB 0.944 19.944 19.000 -0.001 0.000 1.277 94 A HN 0.574 nan 8.150 nan 0.000 0.417 95 L N 0.728 121.942 121.223 -0.015 0.000 2.365 95 L HA 0.724 5.057 4.340 -0.012 0.000 0.273 95 L C 0.430 177.270 176.870 -0.051 0.000 1.000 95 L CA -0.845 53.984 54.840 -0.019 0.000 0.819 95 L CB 2.036 44.079 42.059 -0.026 0.000 1.284 95 L HN 0.948 nan 8.230 nan 0.000 0.418 96 A N 4.679 127.483 122.820 -0.027 0.000 2.328 96 A HA 0.717 5.029 4.320 -0.012 0.000 0.284 96 A C -0.460 177.059 177.584 -0.108 0.000 1.160 96 A CA -0.212 51.776 52.037 -0.081 0.000 0.818 96 A CB 0.121 19.187 19.000 0.110 0.000 1.087 96 A HN 0.646 nan 8.150 nan 0.000 0.504 97 I N 2.870 123.256 120.570 -0.306 0.000 2.410 97 I HA 0.326 4.489 4.170 -0.012 0.000 0.286 97 I C 0.064 176.069 176.117 -0.188 0.000 1.009 97 I CA -0.195 61.002 61.300 -0.173 0.000 1.111 97 I CB 1.949 39.861 38.000 -0.145 0.000 1.262 97 I HN 0.675 nan 8.210 nan 0.000 0.443 98 S N 4.858 120.565 115.700 0.012 0.000 2.532 98 S HA 0.724 5.187 4.470 -0.012 0.000 0.299 98 S C -0.812 173.863 174.600 0.126 0.000 1.105 98 S CA -0.656 57.634 58.200 0.149 0.000 1.018 98 S CB 1.591 64.826 63.200 0.059 0.000 1.021 98 S HN 0.597 nan 8.310 nan 0.000 0.483 99 C N 3.456 122.923 119.300 0.278 0.000 2.498 99 C HA 0.986 5.439 4.460 -0.012 0.000 0.316 99 C C -0.716 174.581 174.990 0.512 0.000 1.209 99 C CA -0.798 58.371 59.018 0.253 0.000 1.518 99 C CB -0.447 27.401 27.740 0.180 0.000 2.147 99 C HN 1.010 nan 8.230 nan 0.000 0.483 100 F N 0.300 120.291 119.950 0.068 0.000 2.842 100 F HA 0.499 5.020 4.527 -0.010 0.000 0.319 100 F C -1.411 174.442 175.800 0.088 0.000 1.159 100 F CA -1.044 57.054 58.000 0.164 0.000 0.902 100 F CB 0.805 40.011 39.000 0.344 0.000 1.311 100 F HN 0.423 nan 8.300 nan 0.000 0.453 101 N N 1.810 120.618 118.700 0.180 0.000 2.422 101 N HA 0.242 4.975 4.740 -0.012 0.000 0.266 101 N C -0.042 175.533 175.510 0.109 0.000 1.007 101 N CA -0.207 52.864 53.050 0.035 0.000 0.941 101 N CB 0.921 39.456 38.487 0.081 0.000 1.115 101 N HN 0.738 nan 8.380 nan 0.000 0.492 102 N N 2.331 121.005 118.700 -0.043 0.000 2.453 102 N HA -0.076 4.657 4.740 -0.012 0.000 0.183 102 N C 1.008 176.575 175.510 0.095 0.000 1.041 102 N CA 0.665 53.752 53.050 0.061 0.000 0.900 102 N CB 0.067 38.531 38.487 -0.038 0.000 0.961 102 N HN 0.508 nan 8.380 nan 0.000 0.443 103 C N 0.309 119.647 119.300 0.064 0.000 2.673 103 C HA 0.190 4.642 4.460 -0.012 0.000 0.264 103 C C 2.074 177.107 174.990 0.072 0.000 1.304 103 C CA -0.152 58.900 59.018 0.057 0.000 1.727 103 C CB -0.297 27.461 27.740 0.031 0.000 1.932 103 C HN 0.441 nan 8.230 nan 0.000 0.563 104 E N -0.379 119.882 120.200 0.101 0.000 2.399 104 E HA 0.260 4.603 4.350 -0.012 0.000 0.205 104 E C 0.120 176.795 176.600 0.125 0.000 0.906 104 E CA 0.286 56.744 56.400 0.096 0.000 0.998 104 E CB 0.475 30.227 29.700 0.088 0.000 1.002 104 E HN 0.470 nan 8.360 nan 0.000 0.501 105 L N 0.971 122.319 121.223 0.209 0.000 2.319 105 L HA 0.398 4.731 4.340 -0.012 0.000 0.267 105 L C -0.672 176.346 176.870 0.247 0.000 1.011 105 L CA -1.021 53.959 54.840 0.234 0.000 0.818 105 L CB 1.834 44.112 42.059 0.365 0.000 1.316 105 L HN -0.104 nan 8.230 nan 0.000 0.432 106 D N 0.589 121.089 120.400 0.167 0.000 2.193 106 D HA 0.271 4.904 4.640 -0.012 0.000 0.249 106 D C 0.305 176.705 176.300 0.166 0.000 1.034 106 D CA -0.478 53.612 54.000 0.149 0.000 0.902 106 D CB 1.216 42.064 40.800 0.080 0.000 1.182 106 D HN 0.204 nan 8.370 nan 0.000 0.436 107 I N 3.243 123.923 120.570 0.184 0.000 3.539 107 I HA 0.071 4.234 4.170 -0.012 0.000 0.297 107 I C 1.053 177.230 176.117 0.100 0.000 1.284 107 I CA 0.736 62.139 61.300 0.171 0.000 1.355 107 I CB -1.246 36.864 38.000 0.183 0.000 1.144 107 I HN 0.615 nan 8.210 nan 0.000 0.495 108 E N 0.664 120.908 120.200 0.074 0.000 2.608 108 E HA 0.094 4.437 4.350 -0.012 0.000 0.204 108 E C 1.869 178.472 176.600 0.005 0.000 0.884 108 E CA 0.135 56.560 56.400 0.041 0.000 1.533 108 E CB 0.539 30.259 29.700 0.033 0.000 1.559 108 E HN 0.409 nan 8.360 nan 0.000 0.864 109 I N 0.789 121.345 120.570 -0.024 0.000 2.361 109 I HA -0.167 3.995 4.170 -0.012 0.000 0.251 109 I C 1.860 177.836 176.117 -0.236 0.000 1.133 109 I CA 1.054 62.281 61.300 -0.123 0.000 1.413 109 I CB -0.300 37.599 38.000 -0.169 0.000 1.073 109 I HN 0.010 nan 8.210 nan 0.000 0.424 110 F N 0.795 120.625 119.950 -0.200 0.000 2.502 110 F HA -0.061 4.460 4.527 -0.011 0.000 0.298 110 F C 2.574 178.250 175.800 -0.207 0.000 1.111 110 F CA 0.863 58.700 58.000 -0.271 0.000 1.445 110 F CB -0.379 38.392 39.000 -0.382 0.000 1.081 110 F HN -0.060 nan 8.300 nan 0.000 0.558 111 R N 0.575 121.080 120.500 0.008 0.000 2.091 111 R HA -0.165 4.168 4.340 -0.012 0.000 0.238 111 R C 2.012 178.293 176.300 -0.031 0.000 1.136 111 R CA 1.610 57.710 56.100 0.000 0.000 0.959 111 R CB -0.163 30.144 30.300 0.012 0.000 0.856 111 R HN 0.128 nan 8.270 nan 0.000 0.437 112 E N 0.086 120.255 120.200 -0.052 0.000 2.152 112 E HA -0.104 4.239 4.350 -0.012 0.000 0.192 112 E C 2.056 178.580 176.600 -0.127 0.000 0.983 112 E CA 0.996 57.386 56.400 -0.017 0.000 0.818 112 E CB 0.012 29.711 29.700 -0.001 0.000 0.758 112 E HN 0.219 nan 8.360 nan 0.000 0.467 113 V N 1.789 121.522 119.914 -0.300 0.000 2.307 113 V HA -0.227 3.885 4.120 -0.012 0.000 0.245 113 V C 2.362 178.104 176.094 -0.586 0.000 1.045 113 V CA 1.144 63.094 62.300 -0.583 0.000 1.024 113 V CB -0.346 30.935 31.823 -0.904 0.000 0.651 113 V HN 0.212 nan 8.190 nan 0.000 0.449 114 I N 0.060 120.415 120.570 -0.358 0.000 2.286 114 I HA -0.193 3.970 4.170 -0.012 0.000 0.248 114 I C 2.570 178.608 176.117 -0.132 0.000 1.115 114 I CA 1.581 62.762 61.300 -0.199 0.000 1.392 114 I CB -1.211 36.758 38.000 -0.052 0.000 1.065 114 I HN 0.332 nan 8.210 nan 0.000 0.418 115 R N 0.981 121.428 120.500 -0.088 0.000 2.081 115 R HA -0.139 4.194 4.340 -0.012 0.000 0.235 115 R C 2.407 178.653 176.300 -0.089 0.000 1.131 115 R CA 1.745 57.853 56.100 0.012 0.000 0.960 115 R CB -0.487 29.900 30.300 0.146 0.000 0.856 115 R HN 0.377 nan 8.270 nan 0.000 0.436 116 G N -0.317 108.219 108.800 -0.440 0.000 2.408 116 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.217 116 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.217 116 G C 1.476 176.086 174.900 -0.483 0.000 1.150 116 G CA 0.678 45.144 45.100 -1.057 0.000 0.776 116 G HN 0.478 nan 8.290 nan 0.000 0.542 117 A N 0.706 123.336 122.820 -0.316 0.000 1.873 117 A HA 0.108 4.421 4.320 -0.012 0.000 0.215 117 A C 2.426 179.984 177.584 -0.044 0.000 1.186 117 A CA 1.208 53.180 52.037 -0.110 0.000 0.616 117 A CB -0.510 18.513 19.000 0.039 0.000 0.823 117 A HN 0.328 nan 8.150 nan 0.000 0.442 118 L N -0.381 120.821 121.223 -0.035 0.000 2.079 118 L HA -0.236 4.097 4.340 -0.012 0.000 0.210 118 L C 2.103 178.981 176.870 0.013 0.000 1.081 118 L CA 1.586 56.429 54.840 0.006 0.000 0.752 118 L CB -0.667 41.403 42.059 0.017 0.000 0.896 118 L HN 0.355 nan 8.230 nan 0.000 0.433 119 D N -0.253 120.149 120.400 0.004 0.000 2.117 119 D HA -0.188 4.445 4.640 -0.012 0.000 0.198 119 D C 2.110 178.429 176.300 0.032 0.000 0.982 119 D CA 1.053 55.079 54.000 0.044 0.000 0.828 119 D CB -0.041 40.829 40.800 0.116 0.000 0.967 119 D HN 0.045 nan 8.370 nan 0.000 0.464 120 K N 0.785 121.183 120.400 -0.003 0.000 2.097 120 K HA -0.003 4.310 4.320 -0.012 0.000 0.205 120 K C 2.101 178.725 176.600 0.040 0.000 1.050 120 K CA 0.680 56.978 56.287 0.019 0.000 0.938 120 K CB -0.475 32.024 32.500 -0.002 0.000 0.718 120 K HN 0.116 nan 8.250 nan 0.000 0.442 121 L N 0.089 121.332 121.223 0.032 0.000 2.093 121 L HA -0.091 4.242 4.340 -0.012 0.000 0.208 121 L C 2.700 179.596 176.870 0.043 0.000 1.085 121 L CA 1.407 56.270 54.840 0.040 0.000 0.755 121 L CB -0.385 41.695 42.059 0.035 0.000 0.904 121 L HN 0.242 nan 8.230 nan 0.000 0.435 122 R N 0.495 121.019 120.500 0.041 0.000 2.081 122 R HA -0.238 4.095 4.340 -0.012 0.000 0.235 122 R C 2.218 178.545 176.300 0.045 0.000 1.131 122 R CA 1.886 58.011 56.100 0.041 0.000 0.960 122 R CB -0.196 30.128 30.300 0.041 0.000 0.856 122 R HN 0.352 nan 8.270 nan 0.000 0.436 123 E N -0.311 119.919 120.200 0.050 0.000 2.110 123 E HA -0.173 4.170 4.350 -0.012 0.000 0.193 123 E C 1.192 177.831 176.600 0.065 0.000 0.988 123 E CA 1.246 57.679 56.400 0.054 0.000 0.804 123 E CB -0.055 29.679 29.700 0.057 0.000 0.745 123 E HN 0.514 nan 8.360 nan 0.000 0.458 124 A N 0.551 123.419 122.820 0.079 0.000 2.278 124 A HA 0.060 4.373 4.320 -0.012 0.000 0.212 124 A C 0.342 177.974 177.584 0.081 0.000 1.213 124 A CA 0.220 52.324 52.037 0.112 0.000 0.840 124 A CB -0.143 18.942 19.000 0.142 0.000 0.866 124 A HN 0.255 nan 8.150 nan 0.000 0.489 125 K N 0.062 120.496 120.400 0.057 0.000 3.077 125 K HA -0.132 4.181 4.320 -0.012 0.000 0.264 125 K C -0.766 175.855 176.600 0.035 0.000 1.008 125 K CA 1.053 57.365 56.287 0.041 0.000 0.740 125 K CB -2.370 30.152 32.500 0.038 0.000 1.273 125 K HN 0.450 nan 8.250 nan 0.000 0.477 126 T N 0.669 115.244 114.554 0.035 0.000 2.779 126 T HA 0.373 4.716 4.350 -0.012 0.000 0.280 126 T C 0.148 174.867 174.700 0.032 0.000 0.987 126 T CA -0.732 61.384 62.100 0.028 0.000 0.966 126 T CB 1.824 70.702 68.868 0.018 0.000 0.933 126 T HN 0.014 nan 8.240 nan 0.000 0.442 127 V N 4.631 124.566 119.914 0.035 0.000 2.455 127 V HA 0.248 4.361 4.120 -0.012 0.000 0.273 127 V C 0.205 176.320 176.094 0.035 0.000 1.045 127 V CA -0.747 61.575 62.300 0.037 0.000 0.976 127 V CB 0.771 32.618 31.823 0.041 0.000 0.993 127 V HN 0.652 nan 8.190 nan 0.000 0.475 128 L N 6.090 127.333 121.223 0.033 0.000 2.313 128 L HA 0.336 4.669 4.340 -0.012 0.000 0.282 128 L C 0.666 177.554 176.870 0.030 0.000 1.092 128 L CA 0.572 55.432 54.840 0.033 0.000 0.831 128 L CB 0.657 42.740 42.059 0.040 0.000 1.159 128 L HN 0.590 nan 8.230 nan 0.000 0.442 129 L N 4.910 126.148 121.223 0.025 0.000 2.554 129 L HA 0.501 4.834 4.340 -0.012 0.000 0.225 129 L C 0.969 177.850 176.870 0.017 0.000 1.104 129 L CA 0.381 55.232 54.840 0.019 0.000 0.866 129 L CB -0.330 41.737 42.059 0.013 0.000 1.047 129 L HN 0.859 nan 8.230 nan 0.000 0.468 130 G N -0.974 107.839 108.800 0.022 0.000 2.333 130 G HA2 0.439 4.392 3.960 -0.012 0.000 0.288 130 G HA3 0.439 4.392 3.960 -0.012 0.000 0.288 130 G C -1.447 173.474 174.900 0.036 0.000 1.286 130 G CA -0.103 45.013 45.100 0.027 0.000 0.865 130 G HN 0.100 nan 8.290 nan 0.000 0.506 131 G N -1.863 106.966 108.800 0.048 0.000 2.649 131 G HA2 0.664 4.617 3.960 -0.012 0.000 0.290 131 G HA3 0.664 4.617 3.960 -0.012 0.000 0.290 131 G C -2.146 172.821 174.900 0.112 0.000 1.426 131 G CA -0.285 44.854 45.100 0.064 0.000 0.794 131 G HN 1.376 nan 8.290 nan 0.000 0.483 132 H N -0.773 118.286 119.070 -0.018 0.000 2.934 132 H HA 0.670 5.219 4.556 -0.013 0.000 0.340 132 H C -0.819 174.500 175.328 -0.016 0.000 1.008 132 H CA -0.245 55.789 56.048 -0.023 0.000 1.317 132 H CB 1.862 31.601 29.762 -0.037 0.000 1.670 132 H HN 0.474 nan 8.280 nan 0.000 0.516 133 T N 6.533 120.831 114.554 -0.427 0.000 2.795 133 T HA 0.440 4.782 4.350 -0.012 0.000 0.282 133 T C -0.373 174.041 174.700 -0.478 0.000 0.980 133 T CA -0.567 61.346 62.100 -0.312 0.000 1.012 133 T CB 0.359 69.141 68.868 -0.143 0.000 0.936 133 T HN 0.567 nan 8.240 nan 0.000 0.457 134 I N 2.415 122.801 120.570 -0.307 0.000 2.569 134 I HA 0.357 4.519 4.170 -0.012 0.000 0.290 134 I C -0.600 175.379 176.117 -0.230 0.000 1.088 134 I CA -0.854 60.297 61.300 -0.249 0.000 1.047 134 I CB 1.709 39.635 38.000 -0.123 0.000 1.237 134 I HN 0.516 nan 8.210 nan 0.000 0.421 135 D N 6.114 126.368 120.400 -0.243 0.000 2.423 135 D HA 0.072 4.705 4.640 -0.012 0.000 0.238 135 D C -1.109 175.111 176.300 -0.134 0.000 1.142 135 D CA 1.012 54.853 54.000 -0.264 0.000 0.884 135 D CB 0.968 41.644 40.800 -0.207 0.000 1.199 135 D HN 0.624 nan 8.370 nan 0.000 0.438 136 D N 1.628 121.968 120.400 -0.099 0.000 2.706 136 D HA -0.013 4.620 4.640 -0.012 0.000 0.225 136 D C 0.321 176.636 176.300 0.026 0.000 1.241 136 D CA -0.483 53.515 54.000 -0.003 0.000 0.784 136 D CB 1.602 42.438 40.800 0.060 0.000 1.521 136 D HN 0.220 nan 8.370 nan 0.000 0.461 137 K N 1.442 121.863 120.400 0.035 0.000 2.097 137 K HA -0.051 4.262 4.320 -0.012 0.000 0.206 137 K C 0.162 176.806 176.600 0.074 0.000 1.049 137 K CA 1.536 57.849 56.287 0.043 0.000 0.933 137 K CB 0.136 32.655 32.500 0.033 0.000 0.717 137 K HN 0.422 nan 8.250 nan 0.000 0.442 138 E N 0.283 120.540 120.200 0.095 0.000 2.212 138 E HA 0.312 4.655 4.350 -0.012 0.000 0.270 138 E C -2.525 174.197 176.600 0.204 0.000 0.956 138 E CA -2.772 53.698 56.400 0.116 0.000 0.825 138 E CB 1.518 31.271 29.700 0.087 0.000 1.167 138 E HN -0.012 nan 8.360 nan 0.000 0.400 139 P HA 0.161 nan 4.420 nan 0.000 0.276 139 P C -1.162 176.432 177.300 0.489 0.000 1.230 139 P CA -0.017 63.328 63.100 0.408 0.000 0.776 139 P CB 0.611 32.432 31.700 0.202 0.000 0.888 140 K N 2.296 123.129 120.400 0.722 0.000 2.542 140 K HA 0.626 4.939 4.320 -0.012 0.000 0.259 140 K C -1.731 175.258 176.600 0.649 0.000 0.932 140 K CA -0.583 56.106 56.287 0.670 0.000 0.820 140 K CB 1.987 34.704 32.500 0.361 0.000 1.345 140 K HN 0.305 nan 8.250 nan 0.000 0.432 141 F N 0.435 120.542 119.950 0.263 0.000 2.615 141 F HA 0.678 5.199 4.527 -0.011 0.000 0.312 141 F C -0.628 175.114 175.800 -0.096 0.000 1.119 141 F CA -0.032 57.917 58.000 -0.086 0.000 0.979 141 F CB 2.131 40.743 39.000 -0.646 0.000 1.266 141 F HN 0.624 nan 8.300 nan 0.000 0.444 142 G N 4.022 112.211 108.800 -1.019 0.000 2.561 142 G HA2 0.628 4.581 3.960 -0.012 0.000 0.310 142 G HA3 0.628 4.581 3.960 -0.012 0.000 0.310 142 G C -2.431 172.054 174.900 -0.693 0.000 1.292 142 G CA -0.854 43.864 45.100 -0.637 0.000 0.811 142 G HN 0.747 nan 8.290 nan 0.000 0.482 143 L N 0.226 121.247 121.223 -0.337 0.000 2.424 143 L HA 0.649 4.982 4.340 -0.012 0.000 0.258 143 L C -0.057 176.741 176.870 -0.120 0.000 0.995 143 L CA -1.062 53.642 54.840 -0.228 0.000 0.821 143 L CB 2.608 44.575 42.059 -0.154 0.000 1.383 143 L HN 0.726 nan 8.230 nan 0.000 0.410 144 S N 0.669 116.320 115.700 -0.082 0.000 2.462 144 S HA 0.836 5.298 4.470 -0.012 0.000 0.294 144 S C -0.654 173.941 174.600 -0.008 0.000 1.144 144 S CA -0.679 57.500 58.200 -0.035 0.000 1.088 144 S CB 1.728 64.905 63.200 -0.037 0.000 1.009 144 S HN 0.285 nan 8.310 nan 0.000 0.484 145 V N 1.565 121.493 119.914 0.024 0.000 2.735 145 V HA 0.866 4.979 4.120 -0.012 0.000 0.310 145 V C -0.016 176.128 176.094 0.084 0.000 1.061 145 V CA -0.858 61.459 62.300 0.028 0.000 0.913 145 V CB 1.719 33.527 31.823 -0.025 0.000 1.005 145 V HN 1.197 nan 8.190 nan 0.000 0.428 146 A N 2.468 125.340 122.820 0.087 0.000 2.318 146 A HA 0.954 5.267 4.320 -0.012 0.000 0.317 146 A C 0.089 177.711 177.584 0.063 0.000 1.159 146 A CA 0.010 52.098 52.037 0.086 0.000 0.799 146 A CB 1.416 20.544 19.000 0.213 0.000 1.194 146 A HN 1.207 nan 8.150 nan 0.000 0.479 147 G N 0.402 109.172 108.800 -0.050 0.000 2.730 147 G HA2 0.690 4.643 3.960 -0.012 0.000 0.289 147 G HA3 0.690 4.643 3.960 -0.012 0.000 0.289 147 G C -1.111 173.634 174.900 -0.258 0.000 1.341 147 G CA -0.655 44.370 45.100 -0.125 0.000 0.932 147 G HN 0.689 nan 8.290 nan 0.000 0.481 148 I N -0.672 119.693 120.570 -0.341 0.000 2.647 148 I HA 0.287 4.450 4.170 -0.012 0.000 0.295 148 I C -0.724 175.242 176.117 -0.251 0.000 1.078 148 I CA -0.703 60.316 61.300 -0.468 0.000 1.048 148 I CB 2.617 40.214 38.000 -0.672 0.000 1.239 148 I HN 0.313 nan 8.210 nan 0.000 0.421 149 C N 6.321 125.505 119.300 -0.194 0.000 2.225 149 C HA 0.350 4.803 4.460 -0.012 0.000 0.328 149 C C -2.143 172.797 174.990 -0.083 0.000 1.187 149 C CA -1.360 57.609 59.018 -0.081 0.000 1.665 149 C CB -0.263 27.487 27.740 0.016 0.000 2.253 149 C HN 0.403 nan 8.230 nan 0.000 0.497 150 P HA 0.075 nan 4.420 nan 0.000 0.266 150 P C 0.387 177.659 177.300 -0.046 0.000 1.195 150 P CA 0.764 63.824 63.100 -0.067 0.000 0.768 150 P CB 0.241 31.909 31.700 -0.053 0.000 0.838 151 E N 1.540 121.713 120.200 -0.046 0.000 3.170 151 E HA -0.286 4.057 4.350 -0.012 0.000 0.284 151 E C 1.000 177.588 176.600 -0.021 0.000 0.967 151 E CA 0.587 56.966 56.400 -0.034 0.000 0.919 151 E CB -2.130 27.550 29.700 -0.034 0.000 1.469 151 E HN 0.910 nan 8.360 nan 0.000 0.444 152 G N 0.514 109.306 108.800 -0.014 0.000 2.180 152 G HA2 -0.386 3.567 3.960 -0.012 0.000 0.263 152 G HA3 -0.386 3.567 3.960 -0.012 0.000 0.263 152 G C 0.235 175.184 174.900 0.082 0.000 0.989 152 G CA 0.736 45.856 45.100 0.034 0.000 0.692 152 G HN 0.105 nan 8.290 nan 0.000 0.526 153 K N 0.537 120.953 120.400 0.027 0.000 2.285 153 K HA 0.490 4.803 4.320 -0.012 0.000 0.286 153 K C -0.110 176.517 176.600 0.045 0.000 1.072 153 K CA -0.587 55.688 56.287 -0.020 0.000 0.913 153 K CB 0.150 32.619 32.500 -0.052 0.000 1.067 153 K HN 0.568 nan 8.250 nan 0.000 0.479 154 Y N 2.729 123.011 120.300 -0.031 0.000 2.499 154 Y HA 0.616 5.159 4.550 -0.011 0.000 0.347 154 Y C -0.574 175.317 175.900 -0.014 0.000 0.987 154 Y CA -1.419 56.668 58.100 -0.022 0.000 1.044 154 Y CB 1.120 39.573 38.460 -0.012 0.000 1.245 154 Y HN 0.119 nan 8.280 nan 0.000 0.461 155 I N 3.140 123.774 120.570 0.107 0.000 2.530 155 I HA 0.486 4.648 4.170 -0.012 0.000 0.297 155 I C 0.229 176.430 176.117 0.139 0.000 1.011 155 I CA -0.486 60.834 61.300 0.034 0.000 1.107 155 I CB 1.946 39.949 38.000 0.006 0.000 1.285 155 I HN 1.014 nan 8.210 nan 0.000 0.436 156 T N 1.653 116.269 114.554 0.103 0.000 2.762 156 T HA 0.423 4.766 4.350 -0.012 0.000 0.272 156 T C 0.283 175.031 174.700 0.079 0.000 0.982 156 T CA -0.537 61.638 62.100 0.124 0.000 1.013 156 T CB 1.741 70.696 68.868 0.146 0.000 1.309 156 T HN 0.541 nan 8.240 nan 0.000 0.572 157 Q N 0.133 119.974 119.800 0.068 0.000 2.280 157 Q HA 0.219 4.552 4.340 -0.012 0.000 0.201 157 Q C 1.235 177.237 176.000 0.003 0.000 0.890 157 Q CA 0.096 55.924 55.803 0.042 0.000 0.947 157 Q CB 0.484 29.247 28.738 0.042 0.000 1.081 157 Q HN 0.772 nan 8.270 nan 0.000 0.502 158 S N -2.022 113.683 115.700 0.007 0.000 2.578 158 S HA 0.191 4.654 4.470 -0.012 0.000 0.231 158 S C 1.285 175.875 174.600 -0.017 0.000 0.994 158 S CA -0.070 58.120 58.200 -0.017 0.000 0.956 158 S CB 0.827 64.020 63.200 -0.011 0.000 0.870 158 S HN 0.283 nan 8.310 nan 0.000 0.494 159 G N 0.776 109.570 108.800 -0.009 0.000 3.189 159 G HA2 0.558 4.511 3.960 -0.012 0.000 0.225 159 G HA3 0.558 4.511 3.960 -0.012 0.000 0.225 159 G C 0.473 175.365 174.900 -0.013 0.000 1.159 159 G CA 0.116 45.207 45.100 -0.015 0.000 0.763 159 G HN 0.715 nan 8.290 nan 0.000 0.549 160 A N -0.143 122.671 122.820 -0.011 0.000 2.386 160 A HA 0.690 5.003 4.320 -0.012 0.000 0.248 160 A C 0.112 177.687 177.584 -0.015 0.000 1.082 160 A CA 0.044 52.077 52.037 -0.005 0.000 0.789 160 A CB 0.563 19.561 19.000 -0.004 0.000 1.025 160 A HN 0.371 nan 8.150 nan 0.000 0.490 161 Q N -0.130 119.666 119.800 -0.006 0.000 2.484 161 Q HA 0.496 4.828 4.340 -0.012 0.000 0.285 161 Q C -0.919 175.080 176.000 -0.002 0.000 1.097 161 Q CA -1.084 54.714 55.803 -0.008 0.000 0.802 161 Q CB 2.110 30.844 28.738 -0.006 0.000 1.444 161 Q HN 0.563 nan 8.270 nan 0.000 0.429 162 V N 0.704 120.617 119.914 -0.002 0.000 3.032 162 V HA 0.136 4.249 4.120 -0.012 0.000 0.307 162 V C 1.273 177.375 176.094 0.012 0.000 1.097 162 V CA 1.802 64.106 62.300 0.006 0.000 1.191 162 V CB 0.468 32.295 31.823 0.006 0.000 0.964 162 V HN 1.111 nan 8.190 nan 0.000 0.494 163 G N 2.739 111.551 108.800 0.020 0.000 2.143 163 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.249 163 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.249 163 G C -0.002 174.914 174.900 0.027 0.000 0.981 163 G CA 0.353 45.468 45.100 0.025 0.000 0.665 163 G HN 0.712 nan 8.290 nan 0.000 0.528 164 Q N -0.757 119.059 119.800 0.026 0.000 2.235 164 Q HA 0.713 5.046 4.340 -0.012 0.000 0.256 164 Q C 0.557 176.577 176.000 0.033 0.000 0.951 164 Q CA -0.791 55.029 55.803 0.028 0.000 0.890 164 Q CB 1.435 30.189 28.738 0.028 0.000 1.279 164 Q HN 0.360 nan 8.270 nan 0.000 0.444 165 L N 2.455 123.696 121.223 0.029 0.000 2.349 165 L HA 0.291 4.624 4.340 -0.012 0.000 0.275 165 L C -0.482 176.384 176.870 -0.007 0.000 1.115 165 L CA -0.357 54.498 54.840 0.025 0.000 0.820 165 L CB 0.350 42.419 42.059 0.016 0.000 1.135 165 L HN 0.394 nan 8.230 nan 0.000 0.445 166 L N 4.777 125.999 121.223 -0.001 0.000 2.260 166 L HA 0.393 4.726 4.340 -0.012 0.000 0.289 166 L C -0.369 176.437 176.870 -0.106 0.000 1.057 166 L CA -0.391 54.422 54.840 -0.045 0.000 0.811 166 L CB 1.001 43.066 42.059 0.009 0.000 1.184 166 L HN 0.399 nan 8.230 nan 0.000 0.429 167 I N 4.899 125.273 120.570 -0.327 0.000 2.404 167 I HA 0.416 4.579 4.170 -0.012 0.000 0.293 167 I C -0.353 175.533 176.117 -0.384 0.000 0.992 167 I CA -0.705 60.333 61.300 -0.437 0.000 1.149 167 I CB 1.798 39.242 38.000 -0.928 0.000 1.315 167 I HN 0.341 nan 8.210 nan 0.000 0.446 168 L N 5.702 126.901 121.223 -0.040 0.000 2.365 168 L HA 0.568 4.901 4.340 -0.012 0.000 0.273 168 L C 0.875 177.934 176.870 0.315 0.000 1.000 168 L CA 0.022 54.924 54.840 0.103 0.000 0.819 168 L CB 1.979 44.106 42.059 0.113 0.000 1.284 168 L HN 0.749 nan 8.230 nan 0.000 0.418 169 T N -0.581 114.158 114.554 0.309 0.000 3.054 169 T HA 0.409 4.752 4.350 -0.012 0.000 0.255 169 T C 0.449 175.419 174.700 0.449 0.000 1.035 169 T CA 0.001 62.337 62.100 0.394 0.000 0.941 169 T CB -0.082 68.970 68.868 0.306 0.000 1.026 169 T HN 0.501 nan 8.240 nan 0.000 0.533 170 K N 1.296 121.877 120.400 0.302 0.000 2.532 170 K HA 0.537 4.850 4.320 -0.012 0.000 0.265 170 K C -3.226 173.280 176.600 -0.157 0.000 0.948 170 K CA -2.222 54.154 56.287 0.149 0.000 0.842 170 K CB 2.443 35.020 32.500 0.129 0.000 1.392 170 K HN -0.089 nan 8.250 nan 0.000 0.436 171 P HA 0.211 nan 4.420 nan 0.000 0.274 171 P C -0.564 176.569 177.300 -0.278 0.000 1.246 171 P CA -0.473 62.275 63.100 -0.587 0.000 0.795 171 P CB 0.440 31.587 31.700 -0.922 0.000 1.006 172 I N -3.653 116.787 120.570 -0.216 0.000 3.100 172 I HA 0.818 4.981 4.170 -0.012 0.000 0.312 172 I C 0.780 176.957 176.117 0.101 0.000 1.063 172 I CA -0.826 60.469 61.300 -0.008 0.000 1.031 172 I CB 1.317 39.320 38.000 0.004 0.000 1.243 172 I HN 0.606 nan 8.210 nan 0.000 0.483 173 G N 0.994 109.907 108.800 0.188 0.000 2.175 173 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.182 173 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.182 173 G C 0.715 175.786 174.900 0.284 0.000 1.003 173 G CA 0.390 45.647 45.100 0.262 0.000 0.666 173 G HN 1.081 nan 8.290 nan 0.000 0.506 174 T N -1.706 112.997 114.554 0.248 0.000 2.867 174 T HA 0.136 4.479 4.350 -0.012 0.000 0.268 174 T C 2.498 177.251 174.700 0.089 0.000 1.057 174 T CA 1.901 64.081 62.100 0.133 0.000 1.136 174 T CB -0.529 68.411 68.868 0.121 0.000 0.874 174 T HN 1.186 nan 8.240 nan 0.000 0.466 175 G N 1.560 110.423 108.800 0.105 0.000 2.422 175 G HA2 -0.068 3.885 3.960 -0.012 0.000 0.218 175 G HA3 -0.068 3.885 3.960 -0.012 0.000 0.218 175 G C 1.527 176.483 174.900 0.093 0.000 1.146 175 G CA 0.821 45.974 45.100 0.089 0.000 0.769 175 G HN 0.586 nan 8.290 nan 0.000 0.547 176 I N 0.314 120.954 120.570 0.116 0.000 2.252 176 I HA -0.076 4.087 4.170 -0.012 0.000 0.245 176 I C 2.627 178.792 176.117 0.080 0.000 1.102 176 I CA 0.545 61.920 61.300 0.125 0.000 1.385 176 I CB -0.178 37.916 38.000 0.156 0.000 1.064 176 I HN 0.121 nan 8.210 nan 0.000 0.414 177 L N 0.343 121.601 121.223 0.059 0.000 2.056 177 L HA -0.187 4.146 4.340 -0.012 0.000 0.207 177 L C 2.512 179.379 176.870 -0.004 0.000 1.078 177 L CA 1.412 56.258 54.840 0.009 0.000 0.749 177 L CB -0.502 41.523 42.059 -0.057 0.000 0.901 177 L HN 0.208 nan 8.230 nan 0.000 0.433 178 I N 0.012 120.585 120.570 0.005 0.000 2.286 178 I HA -0.268 3.895 4.170 -0.012 0.000 0.248 178 I C 2.661 178.775 176.117 -0.005 0.000 1.115 178 I CA 1.010 62.306 61.300 -0.006 0.000 1.392 178 I CB -0.203 37.800 38.000 0.004 0.000 1.065 178 I HN 0.174 nan 8.210 nan 0.000 0.418 179 K N 1.654 122.063 120.400 0.015 0.000 2.057 179 K HA -0.103 4.210 4.320 -0.012 0.000 0.207 179 K C 2.001 178.599 176.600 -0.004 0.000 1.049 179 K CA 1.725 58.019 56.287 0.011 0.000 0.931 179 K CB -0.923 31.599 32.500 0.038 0.000 0.714 179 K HN 0.272 nan 8.250 nan 0.000 0.440 180 G N 0.478 109.279 108.800 0.003 0.000 2.442 180 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.219 180 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.219 180 G C 1.326 176.216 174.900 -0.018 0.000 1.141 180 G CA 1.001 46.097 45.100 -0.006 0.000 0.763 180 G HN 0.255 nan 8.290 nan 0.000 0.554 181 L N 0.435 121.644 121.223 -0.023 0.000 2.056 181 L HA 0.043 4.376 4.340 -0.012 0.000 0.207 181 L C 2.827 179.675 176.870 -0.036 0.000 1.078 181 L CA 1.585 56.406 54.840 -0.032 0.000 0.749 181 L CB -0.421 41.614 42.059 -0.039 0.000 0.901 181 L HN 0.163 nan 8.230 nan 0.000 0.433 182 K N -0.607 119.771 120.400 -0.037 0.000 2.026 182 K HA -0.144 4.169 4.320 -0.012 0.000 0.208 182 K C 1.829 178.408 176.600 -0.035 0.000 1.048 182 K CA 1.147 57.410 56.287 -0.041 0.000 0.929 182 K CB -0.181 32.295 32.500 -0.040 0.000 0.713 182 K HN 0.219 nan 8.250 nan 0.000 0.439 183 E N -0.354 119.827 120.200 -0.032 0.000 2.409 183 E HA -0.076 4.266 4.350 -0.012 0.000 0.198 183 E C 1.247 177.830 176.600 -0.028 0.000 1.024 183 E CA 0.926 57.307 56.400 -0.031 0.000 0.861 183 E CB 0.059 29.739 29.700 -0.034 0.000 0.788 183 E HN 0.574 nan 8.360 nan 0.000 0.521 184 G N 1.134 109.917 108.800 -0.028 0.000 2.159 184 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.256 184 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.256 184 G C 1.013 175.900 174.900 -0.022 0.000 0.977 184 G CA 0.485 45.570 45.100 -0.025 0.000 0.652 184 G HN 0.369 nan 8.290 nan 0.000 0.531 185 I N -0.330 120.227 120.570 -0.021 0.000 2.546 185 I HA 0.188 4.351 4.170 -0.012 0.000 0.255 185 I C 1.392 177.501 176.117 -0.014 0.000 1.163 185 I CA 0.947 62.236 61.300 -0.017 0.000 1.457 185 I CB -0.123 37.867 38.000 -0.017 0.000 1.092 185 I HN 0.169 nan 8.210 nan 0.000 0.434 186 L N -0.388 120.826 121.223 -0.016 0.000 2.283 186 L HA 0.518 4.851 4.340 -0.012 0.000 0.259 186 L C -0.725 176.133 176.870 -0.020 0.000 1.027 186 L CA -0.928 53.902 54.840 -0.016 0.000 0.828 186 L CB 2.035 44.084 42.059 -0.017 0.000 1.380 186 L HN -0.150 nan 8.230 nan 0.000 0.425 187 K N -0.085 120.303 120.400 -0.020 0.000 2.385 187 K HA 0.335 4.648 4.320 -0.012 0.000 0.248 187 K C 0.080 176.666 176.600 -0.023 0.000 0.955 187 K CA -0.799 55.476 56.287 -0.021 0.000 0.816 187 K CB 2.625 35.115 32.500 -0.017 0.000 1.250 187 K HN 0.454 nan 8.250 nan 0.000 0.434 188 E N 1.658 121.844 120.200 -0.022 0.000 2.114 188 E HA -0.305 4.038 4.350 -0.012 0.000 0.199 188 E C 1.364 177.953 176.600 -0.019 0.000 1.008 188 E CA 2.113 58.500 56.400 -0.021 0.000 0.810 188 E CB 0.121 29.813 29.700 -0.013 0.000 0.739 188 E HN 0.664 nan 8.360 nan 0.000 0.456 189 E N 0.647 120.838 120.200 -0.015 0.000 2.267 189 E HA -0.216 4.126 4.350 -0.012 0.000 0.197 189 E C 1.057 177.649 176.600 -0.012 0.000 0.998 189 E CA 1.297 57.691 56.400 -0.011 0.000 0.830 189 E CB -0.047 29.648 29.700 -0.009 0.000 0.751 189 E HN 0.223 nan 8.360 nan 0.000 0.491 190 D N 1.397 121.787 120.400 -0.017 0.000 2.323 190 D HA 0.015 4.648 4.640 -0.012 0.000 0.209 190 D C 1.486 177.767 176.300 -0.031 0.000 0.973 190 D CA 0.720 54.710 54.000 -0.017 0.000 0.874 190 D CB 0.178 40.969 40.800 -0.015 0.000 0.930 190 D HN 0.536 nan 8.370 nan 0.000 0.521 191 I N -2.399 118.141 120.570 -0.050 0.000 3.283 191 I HA 0.295 4.458 4.170 -0.012 0.000 0.342 191 I C 0.682 176.750 176.117 -0.082 0.000 1.510 191 I CA -0.518 60.724 61.300 -0.097 0.000 1.006 191 I CB 0.322 38.240 38.000 -0.137 0.000 1.596 191 I HN -0.367 nan 8.210 nan 0.000 0.509 192 N N 2.282 120.960 118.700 -0.037 0.000 2.120 192 N HA -0.224 4.509 4.740 -0.012 0.000 0.188 192 N C 1.616 177.124 175.510 -0.003 0.000 1.024 192 N CA 1.728 54.771 53.050 -0.012 0.000 0.852 192 N CB 0.057 38.547 38.487 0.005 0.000 1.003 192 N HN 0.717 nan 8.380 nan 0.000 0.424 193 E N 1.069 121.272 120.200 0.005 0.000 2.051 193 E HA -0.139 4.204 4.350 -0.012 0.000 0.192 193 E C 1.857 178.485 176.600 0.047 0.000 0.991 193 E CA 1.212 57.650 56.400 0.063 0.000 0.799 193 E CB -0.038 29.743 29.700 0.134 0.000 0.748 193 E HN 0.283 nan 8.360 nan 0.000 0.449 194 A N 1.116 123.830 122.820 -0.177 0.000 1.933 194 A HA -0.147 4.165 4.320 -0.012 0.000 0.218 194 A C 2.196 179.730 177.584 -0.083 0.000 1.175 194 A CA 1.370 53.196 52.037 -0.352 0.000 0.628 194 A CB -0.609 17.893 19.000 -0.830 0.000 0.814 194 A HN 0.369 nan 8.150 nan 0.000 0.444 195 I N -0.416 120.119 120.570 -0.059 0.000 2.226 195 I HA -0.197 3.966 4.170 -0.012 0.000 0.245 195 I C 2.336 178.479 176.117 0.045 0.000 1.100 195 I CA 1.142 62.444 61.300 0.003 0.000 1.374 195 I CB -0.340 37.664 38.000 0.007 0.000 1.057 195 I HN 0.269 nan 8.210 nan 0.000 0.413 196 E N 0.772 121.003 120.200 0.052 0.000 2.150 196 E HA -0.159 4.184 4.350 -0.012 0.000 0.193 196 E C 1.823 178.478 176.600 0.092 0.000 0.985 196 E CA 0.899 57.342 56.400 0.071 0.000 0.814 196 E CB -0.435 29.308 29.700 0.071 0.000 0.752 196 E HN 0.496 nan 8.360 nan 0.000 0.466 197 N N 0.321 119.091 118.700 0.117 0.000 2.216 197 N HA -0.027 4.706 4.740 -0.012 0.000 0.183 197 N C 1.864 177.449 175.510 0.126 0.000 1.017 197 N CA 0.792 53.931 53.050 0.148 0.000 0.861 197 N CB -0.153 38.474 38.487 0.233 0.000 0.986 197 N HN 0.222 nan 8.380 nan 0.000 0.428 198 M N 0.202 119.868 119.600 0.108 0.000 2.296 198 M HA -0.018 4.455 4.480 -0.012 0.000 0.265 198 M C 1.766 178.121 176.300 0.092 0.000 1.064 198 M CA 0.881 56.240 55.300 0.100 0.000 1.109 198 M CB -0.051 32.600 32.600 0.086 0.000 1.396 198 M HN 0.060 nan 8.290 nan 0.000 0.430 199 L N -0.230 121.044 121.223 0.084 0.000 2.240 199 L HA 0.084 4.417 4.340 -0.012 0.000 0.211 199 L C 1.235 178.150 176.870 0.076 0.000 1.106 199 L CA -0.453 54.434 54.840 0.077 0.000 0.793 199 L CB -0.399 41.706 42.059 0.076 0.000 0.927 199 L HN 0.130 nan 8.230 nan 0.000 0.446 200 A N 0.891 123.757 122.820 0.077 0.000 2.488 200 A HA 0.318 4.631 4.320 -0.012 0.000 0.249 200 A C 0.051 177.668 177.584 0.055 0.000 1.083 200 A CA -0.273 51.801 52.037 0.062 0.000 0.768 200 A CB -0.092 18.947 19.000 0.065 0.000 1.017 200 A HN 0.169 nan 8.150 nan 0.000 0.496 201 L N 2.150 123.390 121.223 0.027 0.000 2.452 201 L HA 0.110 4.443 4.340 -0.012 0.000 0.267 201 L C 0.859 177.627 176.870 -0.169 0.000 1.188 201 L CA -0.456 54.382 54.840 -0.004 0.000 0.821 201 L CB 0.354 42.407 42.059 -0.010 0.000 1.102 201 L HN 0.692 nan 8.230 nan 0.000 0.470 202 N N 1.018 119.530 118.700 -0.313 0.000 2.322 202 N HA -0.070 4.663 4.740 -0.012 0.000 0.216 202 N C 0.830 175.864 175.510 -0.794 0.000 1.144 202 N CA 0.080 52.921 53.050 -0.349 0.000 0.830 202 N CB -0.078 38.394 38.487 -0.025 0.000 1.034 202 N HN 0.599 nan 8.380 nan 0.000 0.484 203 D N 0.413 120.138 120.400 -1.126 0.000 2.144 203 D HA -0.181 4.452 4.640 -0.012 0.000 0.199 203 D C 1.273 177.377 176.300 -0.326 0.000 0.984 203 D CA 1.242 54.732 54.000 -0.849 0.000 0.834 203 D CB -0.047 40.452 40.800 -0.502 0.000 0.955 203 D HN 0.183 nan 8.370 nan 0.000 0.465 204 K N 0.609 120.874 120.400 -0.224 0.000 2.062 204 K HA 0.090 4.402 4.320 -0.012 0.000 0.205 204 K C 2.406 178.957 176.600 -0.082 0.000 1.051 204 K CA 1.078 57.299 56.287 -0.110 0.000 0.941 204 K CB -0.170 32.292 32.500 -0.062 0.000 0.719 204 K HN 0.167 nan 8.250 nan 0.000 0.440 205 A N 2.011 124.786 122.820 -0.075 0.000 1.940 205 A HA -0.206 4.107 4.320 -0.012 0.000 0.219 205 A C 2.148 179.686 177.584 -0.077 0.000 1.176 205 A CA 1.450 53.485 52.037 -0.002 0.000 0.631 205 A CB -0.505 18.533 19.000 0.064 0.000 0.814 205 A HN 0.229 nan 8.150 nan 0.000 0.446 206 R N -0.165 120.270 120.500 -0.108 0.000 2.073 206 R HA -0.169 4.164 4.340 -0.012 0.000 0.234 206 R C 1.686 177.909 176.300 -0.128 0.000 1.134 206 R CA 1.784 57.826 56.100 -0.096 0.000 0.952 206 R CB -0.406 29.891 30.300 -0.005 0.000 0.850 206 R HN 0.541 nan 8.270 nan 0.000 0.433 207 N N 1.116 119.754 118.700 -0.103 0.000 2.166 207 N HA -0.190 4.543 4.740 -0.012 0.000 0.186 207 N C 1.767 177.208 175.510 -0.115 0.000 1.019 207 N CA 1.025 54.020 53.050 -0.092 0.000 0.856 207 N CB -0.339 38.108 38.487 -0.067 0.000 0.993 207 N HN 0.200 nan 8.380 nan 0.000 0.426 208 L N 1.157 122.310 121.223 -0.116 0.000 1.994 208 L HA -0.027 4.306 4.340 -0.012 0.000 0.208 208 L C 2.244 178.965 176.870 -0.248 0.000 1.071 208 L CA 1.496 56.270 54.840 -0.111 0.000 0.745 208 L CB -0.727 41.324 42.059 -0.013 0.000 0.892 208 L HN 0.104 nan 8.230 nan 0.000 0.431 209 M N -0.915 118.380 119.600 -0.510 0.000 2.080 209 M HA -0.232 4.241 4.480 -0.012 0.000 0.260 209 M C 2.222 178.239 176.300 -0.471 0.000 1.068 209 M CA 2.060 56.769 55.300 -0.986 0.000 1.109 209 M CB -0.575 31.332 32.600 -1.155 0.000 1.342 209 M HN 0.401 nan 8.290 nan 0.000 0.405 210 L N -0.823 120.228 121.223 -0.287 0.000 2.109 210 L HA -0.156 4.177 4.340 -0.012 0.000 0.207 210 L C 2.657 179.447 176.870 -0.133 0.000 1.086 210 L CA 1.218 55.954 54.840 -0.174 0.000 0.760 210 L CB -0.781 41.206 42.059 -0.121 0.000 0.910 210 L HN 0.374 nan 8.230 nan 0.000 0.437 211 S N 0.337 115.961 115.700 -0.126 0.000 2.382 211 S HA -0.094 4.368 4.470 -0.012 0.000 0.228 211 S C 1.716 176.269 174.600 -0.079 0.000 1.027 211 S CA 1.055 59.202 58.200 -0.089 0.000 0.991 211 S CB -0.143 63.011 63.200 -0.077 0.000 0.823 211 S HN 0.356 nan 8.310 nan 0.000 0.469 212 L N 1.486 122.655 121.223 -0.090 0.000 2.627 212 L HA 0.167 4.500 4.340 -0.012 0.000 0.232 212 L C -0.128 176.717 176.870 -0.041 0.000 1.150 212 L CA 0.046 54.858 54.840 -0.048 0.000 0.917 212 L CB -0.421 41.640 42.059 0.003 0.000 1.104 212 L HN 0.201 nan 8.230 nan 0.000 0.445 213 D N 0.689 121.047 120.400 -0.070 0.000 2.686 213 D HA -0.180 4.453 4.640 -0.012 0.000 0.235 213 D C 0.684 176.959 176.300 -0.042 0.000 1.160 213 D CA 0.848 54.812 54.000 -0.061 0.000 0.645 213 D CB -0.645 40.129 40.800 -0.043 0.000 1.039 213 D HN 0.401 nan 8.370 nan 0.000 0.423 214 A N 0.517 123.299 122.820 -0.063 0.000 2.561 214 A HA 0.240 4.553 4.320 -0.012 0.000 0.234 214 A C 1.742 179.330 177.584 0.007 0.000 1.055 214 A CA 0.960 53.005 52.037 0.013 0.000 0.756 214 A CB 0.366 19.328 19.000 -0.063 0.000 0.986 214 A HN 0.386 nan 8.150 nan 0.000 0.505 215 T N -1.009 113.573 114.554 0.046 0.000 3.081 215 T HA 0.510 4.853 4.350 -0.012 0.000 0.255 215 T C 0.468 175.182 174.700 0.023 0.000 1.113 215 T CA 0.777 62.887 62.100 0.017 0.000 1.082 215 T CB -0.191 68.687 68.868 0.018 0.000 0.939 215 T HN 1.974 nan 8.240 nan 0.000 0.506 216 A N -0.669 122.190 122.820 0.065 0.000 2.597 216 A HA 0.678 4.991 4.320 -0.012 0.000 0.292 216 A C -1.238 176.429 177.584 0.138 0.000 1.057 216 A CA -0.788 51.292 52.037 0.073 0.000 0.674 216 A CB 1.300 20.332 19.000 0.054 0.000 1.278 216 A HN 0.660 nan 8.150 nan 0.000 0.416 217 C N 0.214 119.592 119.300 0.130 0.000 3.284 217 C HA 0.937 5.390 4.460 -0.012 0.000 0.338 217 C C -0.515 174.566 174.990 0.153 0.000 1.237 217 C CA 0.726 59.854 59.018 0.183 0.000 1.276 217 C CB 1.014 28.845 27.740 0.151 0.000 1.601 217 C HN 1.890 nan 8.230 nan 0.000 0.494 218 T N 2.208 116.865 114.554 0.172 0.000 2.802 218 T HA 0.615 4.958 4.350 -0.012 0.000 0.311 218 T C -1.899 172.877 174.700 0.127 0.000 1.405 218 T CA -0.219 61.970 62.100 0.149 0.000 1.016 218 T CB 1.575 70.547 68.868 0.174 0.000 1.352 218 T HN 0.963 nan 8.240 nan 0.000 0.498 219 D N 0.932 121.372 120.400 0.065 0.000 2.326 219 D HA 0.510 5.142 4.640 -0.012 0.000 0.251 219 D C -0.489 175.688 176.300 -0.206 0.000 1.023 219 D CA -0.603 53.401 54.000 0.007 0.000 0.966 219 D CB 1.167 41.987 40.800 0.033 0.000 1.156 219 D HN 0.333 nan 8.370 nan 0.000 0.494 220 V N 0.973 120.772 119.914 -0.192 0.000 2.333 220 V HA 0.451 4.564 4.120 -0.012 0.000 0.274 220 V C 0.891 176.808 176.094 -0.295 0.000 1.028 220 V CA -0.032 62.062 62.300 -0.343 0.000 0.851 220 V CB 0.231 32.030 31.823 -0.039 0.000 1.000 220 V HN 0.958 nan 8.190 nan 0.000 0.456 221 T N 1.605 115.864 114.554 -0.492 0.000 2.442 221 T HA 0.372 4.715 4.350 -0.012 0.000 0.196 221 T C 1.692 176.496 174.700 0.172 0.000 0.744 221 T CA 0.420 62.491 62.100 -0.048 0.000 1.320 221 T CB 0.504 69.351 68.868 -0.035 0.000 1.899 221 T HN 0.540 nan 8.240 nan 0.000 0.464 222 G N 0.208 109.050 108.800 0.070 0.000 2.532 222 G HA2 -0.079 3.874 3.960 -0.012 0.000 0.222 222 G HA3 -0.079 3.874 3.960 -0.012 0.000 0.222 222 G C 0.841 175.642 174.900 -0.165 0.000 1.102 222 G CA 0.644 45.675 45.100 -0.116 0.000 0.742 222 G HN 0.502 nan 8.290 nan 0.000 0.577 223 F N 1.030 121.102 119.950 0.203 0.000 2.765 223 F HA 0.399 4.918 4.527 -0.013 0.000 0.302 223 F C 1.678 177.505 175.800 0.046 0.000 1.111 223 F CA -0.040 57.919 58.000 -0.069 0.000 1.359 223 F CB -0.086 38.633 39.000 -0.468 0.000 1.097 223 F HN 0.341 nan 8.300 nan 0.000 0.577 224 G N 0.442 109.457 108.800 0.357 0.000 2.787 224 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.685 224 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.685 224 G C 0.392 175.494 174.900 0.338 0.000 1.437 224 G CA -0.328 44.940 45.100 0.281 0.000 0.872 224 G HN 0.225 nan 8.290 nan 0.000 0.566 225 L N 0.702 122.058 121.223 0.221 0.000 1.990 225 L HA -0.062 4.271 4.340 -0.012 0.000 0.213 225 L C 2.898 179.892 176.870 0.206 0.000 1.072 225 L CA 2.922 57.880 54.840 0.196 0.000 0.755 225 L CB -0.812 41.311 42.059 0.107 0.000 0.889 225 L HN 0.671 nan 8.230 nan 0.000 0.432 226 L N -1.000 120.323 121.223 0.167 0.000 2.017 226 L HA -0.141 4.191 4.340 -0.012 0.000 0.208 226 L C 2.578 179.583 176.870 0.225 0.000 1.073 226 L CA 1.351 56.292 54.840 0.169 0.000 0.745 226 L CB -1.669 40.461 42.059 0.118 0.000 0.894 226 L HN 0.485 nan 8.230 nan 0.000 0.432 227 G N -0.998 107.923 108.800 0.202 0.000 2.446 227 G HA2 -0.251 3.701 3.960 -0.012 0.000 0.217 227 G HA3 -0.251 3.701 3.960 -0.012 0.000 0.217 227 G C 1.408 176.359 174.900 0.085 0.000 1.168 227 G CA 0.587 45.776 45.100 0.149 0.000 0.771 227 G HN 0.388 nan 8.290 nan 0.000 0.551 228 H N 0.579 119.786 119.070 0.228 0.000 2.428 228 H HA 0.093 4.642 4.556 -0.012 0.000 0.296 228 H C 2.918 178.340 175.328 0.156 0.000 1.062 228 H CA 1.024 57.186 56.048 0.190 0.000 1.350 228 H CB -0.200 29.672 29.762 0.183 0.000 1.403 228 H HN 0.403 nan 8.280 nan 0.000 0.533 229 A N 1.282 124.262 122.820 0.267 0.000 1.930 229 A HA -0.169 4.144 4.320 -0.012 0.000 0.217 229 A C 2.282 179.979 177.584 0.189 0.000 1.175 229 A CA 0.897 53.052 52.037 0.198 0.000 0.627 229 A CB -1.091 18.017 19.000 0.181 0.000 0.815 229 A HN 0.630 nan 8.150 nan 0.000 0.443 230 W N 1.041 122.363 121.300 0.036 0.000 2.425 230 W HA -0.146 4.506 4.660 -0.013 0.000 0.277 230 W C 1.592 178.080 176.519 -0.051 0.000 1.231 230 W CA 1.369 58.697 57.345 -0.029 0.000 1.248 230 W CB -0.275 29.170 29.460 -0.026 0.000 1.117 230 W HN 0.548 nan 8.180 nan 0.000 0.568 231 N N 0.609 119.278 118.700 -0.051 0.000 2.166 231 N HA -0.212 4.520 4.740 -0.012 0.000 0.186 231 N C 1.778 177.181 175.510 -0.177 0.000 1.019 231 N CA 1.758 54.731 53.050 -0.129 0.000 0.856 231 N CB -0.332 38.168 38.487 0.021 0.000 0.993 231 N HN 0.118 nan 8.380 nan 0.000 0.426 232 I N 0.481 120.990 120.570 -0.102 0.000 2.252 232 I HA -0.277 3.886 4.170 -0.012 0.000 0.245 232 I C 2.210 178.197 176.117 -0.217 0.000 1.102 232 I CA 0.679 61.923 61.300 -0.094 0.000 1.385 232 I CB -0.255 37.739 38.000 -0.010 0.000 1.064 232 I HN 0.304 nan 8.210 nan 0.000 0.414 233 C N 1.554 120.652 119.300 -0.337 0.000 2.413 233 C HA -0.191 4.262 4.460 -0.012 0.000 0.277 233 C C 2.850 177.405 174.990 -0.725 0.000 1.228 233 C CA 1.542 60.255 59.018 -0.509 0.000 1.731 233 C CB -1.115 26.260 27.740 -0.609 0.000 2.042 233 C HN 0.547 nan 8.230 nan 0.000 0.468 234 K N 0.902 120.647 120.400 -1.090 0.000 2.097 234 K HA -0.097 4.216 4.320 -0.012 0.000 0.205 234 K C 1.473 177.829 176.600 -0.406 0.000 1.050 234 K CA 1.800 57.581 56.287 -0.843 0.000 0.938 234 K CB -0.456 31.515 32.500 -0.880 0.000 0.718 234 K HN 0.399 nan 8.250 nan 0.000 0.442 235 N N 0.562 119.073 118.700 -0.315 0.000 2.396 235 N HA -0.017 4.716 4.740 -0.012 0.000 0.180 235 N C 0.913 176.345 175.510 -0.131 0.000 1.028 235 N CA 0.932 53.881 53.050 -0.168 0.000 0.893 235 N CB 0.247 38.670 38.487 -0.108 0.000 0.967 235 N HN 0.232 nan 8.380 nan 0.000 0.440 236 S N 0.082 115.687 115.700 -0.159 0.000 2.540 236 S HA 0.131 4.594 4.470 -0.012 0.000 0.218 236 S C -0.025 174.508 174.600 -0.112 0.000 0.977 236 S CA -0.414 57.720 58.200 -0.109 0.000 0.918 236 S CB 0.220 63.367 63.200 -0.089 0.000 0.806 236 S HN 0.372 nan 8.310 nan 0.000 0.496 237 N N 1.366 119.971 118.700 -0.159 0.000 2.783 237 N HA -0.141 4.592 4.740 -0.012 0.000 0.247 237 N C -0.477 174.970 175.510 -0.106 0.000 1.089 237 N CA 0.789 53.761 53.050 -0.130 0.000 0.690 237 N CB -1.359 37.082 38.487 -0.077 0.000 0.991 237 N HN 0.623 nan 8.380 nan 0.000 0.552 238 I N -5.148 115.335 120.570 -0.144 0.000 3.467 238 I HA 0.916 5.079 4.170 -0.012 0.000 0.314 238 I C 0.537 176.604 176.117 -0.082 0.000 1.177 238 I CA -1.073 60.178 61.300 -0.082 0.000 0.943 238 I CB 1.515 39.480 38.000 -0.059 0.000 1.338 238 I HN -0.061 nan 8.210 nan 0.000 0.482 239 G N 0.018 108.820 108.800 0.003 0.000 3.013 239 G HA2 0.856 4.809 3.960 -0.012 0.000 0.278 239 G HA3 0.856 4.809 3.960 -0.012 0.000 0.278 239 G C -1.676 173.262 174.900 0.064 0.000 1.353 239 G CA -0.561 44.592 45.100 0.090 0.000 1.043 239 G HN 1.101 nan 8.290 nan 0.000 0.523 240 A N -0.349 122.530 122.820 0.100 0.000 2.520 240 A HA 0.799 5.112 4.320 -0.012 0.000 0.298 240 A C -0.672 176.917 177.584 0.008 0.000 1.051 240 A CA -0.680 51.388 52.037 0.052 0.000 0.690 240 A CB 1.785 20.828 19.000 0.071 0.000 1.281 240 A HN 0.718 nan 8.150 nan 0.000 0.402 241 R N 2.207 122.674 120.500 -0.056 0.000 2.343 241 R HA 0.713 5.046 4.340 -0.012 0.000 0.320 241 R C -1.592 174.537 176.300 -0.284 0.000 0.956 241 R CA -0.383 55.601 56.100 -0.192 0.000 0.836 241 R CB 0.650 30.807 30.300 -0.239 0.000 1.151 241 R HN 0.689 nan 8.270 nan 0.000 0.450 242 I N 4.853 125.242 120.570 -0.303 0.000 2.474 242 I HA 0.337 4.500 4.170 -0.012 0.000 0.294 242 I C -0.912 175.021 176.117 -0.308 0.000 1.005 242 I CA -0.884 60.288 61.300 -0.213 0.000 1.113 242 I CB 1.831 39.806 38.000 -0.041 0.000 1.289 242 I HN 0.528 nan 8.210 nan 0.000 0.436 243 F N 5.437 125.425 119.950 0.063 0.000 2.361 243 F HA 0.232 4.752 4.527 -0.012 0.000 0.364 243 F C 0.911 176.769 175.800 0.097 0.000 1.120 243 F CA -0.523 57.526 58.000 0.082 0.000 1.102 243 F CB 0.855 39.896 39.000 0.068 0.000 1.183 243 F HN 0.424 nan 8.300 nan 0.000 0.476 244 F N 3.375 123.402 119.950 0.128 0.000 2.120 244 F HA -0.267 4.253 4.527 -0.012 0.000 0.300 244 F C 2.450 178.334 175.800 0.139 0.000 1.095 244 F CA 2.020 60.063 58.000 0.072 0.000 1.249 244 F CB 0.085 39.067 39.000 -0.030 0.000 0.995 244 F HN 0.534 nan 8.300 nan 0.000 0.480 245 E N 0.607 120.998 120.200 0.319 0.000 2.401 245 E HA -0.216 4.127 4.350 -0.012 0.000 0.199 245 E C 1.326 177.965 176.600 0.065 0.000 1.023 245 E CA 1.318 57.841 56.400 0.204 0.000 0.859 245 E CB -0.695 29.132 29.700 0.212 0.000 0.780 245 E HN 0.533 nan 8.360 nan 0.000 0.523 246 K N 0.592 121.037 120.400 0.075 0.000 2.355 246 K HA 0.214 4.527 4.320 -0.012 0.000 0.198 246 K C 0.104 176.697 176.600 -0.012 0.000 1.039 246 K CA -0.095 56.228 56.287 0.060 0.000 1.075 246 K CB 1.378 33.957 32.500 0.133 0.000 0.870 246 K HN -0.097 nan 8.250 nan 0.000 0.540 247 V N 5.395 125.241 119.914 -0.113 0.000 2.455 247 V HA 0.103 4.216 4.120 -0.012 0.000 0.273 247 V C -2.087 173.810 176.094 -0.328 0.000 1.045 247 V CA -1.658 60.526 62.300 -0.193 0.000 0.976 247 V CB 0.651 32.352 31.823 -0.203 0.000 0.993 247 V HN 0.101 nan 8.190 nan 0.000 0.475 248 P HA 0.366 nan 4.420 nan 0.000 0.281 248 P C -1.450 175.492 177.300 -0.596 0.000 1.252 248 P CA 0.004 62.569 63.100 -0.892 0.000 0.778 248 P CB 0.645 31.222 31.700 -1.873 0.000 0.895 249 Y N 0.162 120.123 120.300 -0.565 0.000 2.624 249 Y HA 0.495 5.038 4.550 -0.012 0.000 0.334 249 Y C -1.172 174.473 175.900 -0.425 0.000 1.155 249 Y CA -1.736 56.068 58.100 -0.492 0.000 1.046 249 Y CB 0.411 38.720 38.460 -0.252 0.000 1.316 249 Y HN 0.157 nan 8.280 nan 0.000 0.457 250 Y N 2.447 122.832 120.300 0.142 0.000 2.442 250 Y HA 0.066 4.609 4.550 -0.012 0.000 0.330 250 Y C 1.729 177.743 175.900 0.190 0.000 1.129 250 Y CA -0.047 58.107 58.100 0.091 0.000 1.365 250 Y CB 0.764 39.275 38.460 0.084 0.000 1.233 250 Y HN 0.696 nan 8.280 nan 0.000 0.529 251 Q N 1.647 121.570 119.800 0.205 0.000 2.112 251 Q HA -0.190 4.143 4.340 -0.012 0.000 0.206 251 Q C 2.059 178.187 176.000 0.214 0.000 0.987 251 Q CA 1.380 57.296 55.803 0.188 0.000 0.858 251 Q CB -0.164 28.632 28.738 0.096 0.000 0.905 251 Q HN 0.851 nan 8.270 nan 0.000 0.420 252 L N 0.491 121.829 121.223 0.192 0.000 2.127 252 L HA -0.134 4.198 4.340 -0.012 0.000 0.211 252 L C 2.235 179.201 176.870 0.160 0.000 1.089 252 L CA 1.562 56.485 54.840 0.138 0.000 0.757 252 L CB -0.646 41.470 42.059 0.095 0.000 0.899 252 L HN 0.046 nan 8.230 nan 0.000 0.434 253 S N -1.019 114.827 115.700 0.244 0.000 2.383 253 S HA -0.212 4.251 4.470 -0.012 0.000 0.227 253 S C 1.879 176.600 174.600 0.201 0.000 1.026 253 S CA 1.279 59.617 58.200 0.230 0.000 0.981 253 S CB -0.199 63.182 63.200 0.301 0.000 0.818 253 S HN 0.555 nan 8.310 nan 0.000 0.472 254 E N 1.441 121.790 120.200 0.248 0.000 2.072 254 E HA -0.148 4.195 4.350 -0.012 0.000 0.191 254 E C 1.665 178.278 176.600 0.023 0.000 0.985 254 E CA 1.073 57.588 56.400 0.191 0.000 0.801 254 E CB -0.188 29.716 29.700 0.341 0.000 0.750 254 E HN 0.604 nan 8.360 nan 0.000 0.452 255 N N 0.310 119.037 118.700 0.045 0.000 2.084 255 N HA -0.153 4.580 4.740 -0.012 0.000 0.190 255 N C 1.889 177.397 175.510 -0.003 0.000 1.030 255 N CA 0.814 53.857 53.050 -0.011 0.000 0.849 255 N CB -0.001 38.496 38.487 0.016 0.000 1.012 255 N HN 0.137 nan 8.380 nan 0.000 0.423 256 L N 0.972 122.223 121.223 0.045 0.000 2.046 256 L HA -0.078 4.255 4.340 -0.012 0.000 0.208 256 L C 2.463 179.390 176.870 0.095 0.000 1.077 256 L CA 1.164 56.038 54.840 0.056 0.000 0.747 256 L CB -1.200 40.903 42.059 0.072 0.000 0.896 256 L HN 0.135 nan 8.230 nan 0.000 0.432 257 V N 0.064 120.066 119.914 0.147 0.000 2.407 257 V HA -0.278 3.835 4.120 -0.012 0.000 0.248 257 V C 2.520 178.731 176.094 0.195 0.000 1.055 257 V CA 1.662 64.115 62.300 0.256 0.000 1.049 257 V CB -0.215 31.767 31.823 0.264 0.000 0.662 257 V HN 0.446 nan 8.190 nan 0.000 0.455 258 K N -0.268 120.132 120.400 -0.000 0.000 2.211 258 K HA -0.074 4.239 4.320 -0.012 0.000 0.203 258 K C 1.634 178.212 176.600 -0.036 0.000 1.050 258 K CA 1.047 57.255 56.287 -0.132 0.000 0.945 258 K CB -0.112 32.164 32.500 -0.373 0.000 0.732 258 K HN 0.423 nan 8.250 nan 0.000 0.451 259 K N 0.853 121.248 120.400 -0.008 0.000 2.551 259 K HA 0.080 4.393 4.320 -0.012 0.000 0.204 259 K C -0.278 176.319 176.600 -0.004 0.000 1.033 259 K CA 0.013 56.293 56.287 -0.012 0.000 1.187 259 K CB 0.447 32.934 32.500 -0.023 0.000 0.900 259 K HN -0.065 nan 8.250 nan 0.000 0.499 260 K N 0.322 120.758 120.400 0.059 0.000 3.209 260 K HA -0.175 4.137 4.320 -0.012 0.000 0.289 260 K C -0.410 175.997 176.600 -0.321 0.000 1.191 260 K CA 0.721 57.002 56.287 -0.010 0.000 0.851 260 K CB -1.272 31.198 32.500 -0.050 0.000 1.242 260 K HN 0.217 nan 8.250 nan 0.000 0.480 261 I N 2.231 122.729 120.570 -0.121 0.000 2.291 261 I HA 0.260 4.422 4.170 -0.012 0.000 0.290 261 I C 0.196 176.306 176.117 -0.010 0.000 1.050 261 I CA -0.313 60.896 61.300 -0.151 0.000 1.245 261 I CB -0.344 37.634 38.000 -0.037 0.000 1.405 261 I HN 0.146 nan 8.210 nan 0.000 0.478 262 Y N 4.874 125.194 120.300 0.032 0.000 2.662 262 Y HA 0.630 5.173 4.550 -0.012 0.000 0.334 262 Y C -3.268 172.652 175.900 0.034 0.000 1.185 262 Y CA -2.929 55.195 58.100 0.041 0.000 1.074 262 Y CB 0.333 38.827 38.460 0.056 0.000 1.330 262 Y HN 0.239 nan 8.280 nan 0.000 0.458 263 P HA 0.235 nan 4.420 nan 0.000 0.271 263 P C 0.131 177.575 177.300 0.239 0.000 1.218 263 P CA -0.472 62.734 63.100 0.176 0.000 0.780 263 P CB 1.139 32.914 31.700 0.126 0.000 0.901 264 K N 0.996 121.489 120.400 0.155 0.000 2.209 264 K HA -0.095 4.218 4.320 -0.012 0.000 0.204 264 K C 1.942 178.618 176.600 0.127 0.000 1.048 264 K CA 1.644 58.021 56.287 0.150 0.000 0.940 264 K CB -1.217 31.338 32.500 0.093 0.000 0.729 264 K HN 0.467 nan 8.250 nan 0.000 0.451 265 G N 1.355 110.218 108.800 0.104 0.000 2.450 265 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.220 265 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.220 265 G C 1.704 176.657 174.900 0.089 0.000 1.130 265 G CA 0.869 46.019 45.100 0.085 0.000 0.760 265 G HN 0.467 nan 8.290 nan 0.000 0.557 266 A N 0.894 123.770 122.820 0.093 0.000 1.877 266 A HA 0.024 4.337 4.320 -0.012 0.000 0.216 266 A C 2.397 179.990 177.584 0.016 0.000 1.186 266 A CA 1.332 53.397 52.037 0.047 0.000 0.620 266 A CB -0.343 18.660 19.000 0.006 0.000 0.822 266 A HN 0.384 nan 8.150 nan 0.000 0.443 267 I N -0.509 120.079 120.570 0.031 0.000 2.226 267 I HA -0.265 3.897 4.170 -0.012 0.000 0.245 267 I C 2.481 178.629 176.117 0.052 0.000 1.100 267 I CA 1.647 62.960 61.300 0.022 0.000 1.374 267 I CB -0.605 37.443 38.000 0.080 0.000 1.057 267 I HN 0.439 nan 8.210 nan 0.000 0.413 268 E N 0.960 121.209 120.200 0.082 0.000 2.058 268 E HA -0.222 4.121 4.350 -0.012 0.000 0.194 268 E C 1.928 178.610 176.600 0.137 0.000 0.997 268 E CA 1.320 57.783 56.400 0.105 0.000 0.801 268 E CB -0.150 29.616 29.700 0.109 0.000 0.746 268 E HN 0.459 nan 8.360 nan 0.000 0.450 269 N N 0.769 119.549 118.700 0.134 0.000 2.166 269 N HA -0.147 4.586 4.740 -0.012 0.000 0.186 269 N C 1.811 177.407 175.510 0.144 0.000 1.019 269 N CA 0.645 53.797 53.050 0.170 0.000 0.856 269 N CB -0.303 38.278 38.487 0.156 0.000 0.993 269 N HN 0.097 nan 8.380 nan 0.000 0.426 270 L N 1.641 122.906 121.223 0.069 0.000 2.083 270 L HA -0.016 4.317 4.340 -0.012 0.000 0.209 270 L C 1.433 178.301 176.870 -0.002 0.000 1.083 270 L CA 1.645 56.494 54.840 0.015 0.000 0.752 270 L CB -0.766 41.273 42.059 -0.034 0.000 0.899 270 L HN 0.080 nan 8.230 nan 0.000 0.433 271 N N -0.840 117.874 118.700 0.022 0.000 2.244 271 N HA -0.203 4.530 4.740 -0.012 0.000 0.183 271 N C 1.812 177.304 175.510 -0.030 0.000 1.016 271 N CA 1.473 54.515 53.050 -0.013 0.000 0.866 271 N CB -0.460 38.036 38.487 0.015 0.000 0.980 271 N HN 0.468 nan 8.380 nan 0.000 0.430 272 F N 1.837 121.742 119.950 -0.075 0.000 2.234 272 F HA -0.090 4.430 4.527 -0.012 0.000 0.299 272 F C 1.887 177.574 175.800 -0.189 0.000 1.087 272 F CA 0.658 58.602 58.000 -0.093 0.000 1.340 272 F CB 0.122 39.106 39.000 -0.027 0.000 1.031 272 F HN -0.112 nan 8.300 nan 0.000 0.500 273 V N -1.884 117.962 119.914 -0.113 0.000 3.649 273 V HA 0.051 4.164 4.120 -0.012 0.000 0.275 273 V C 2.184 177.979 176.094 -0.499 0.000 1.281 273 V CA 0.533 62.664 62.300 -0.282 0.000 1.143 273 V CB -0.529 31.281 31.823 -0.022 0.000 0.892 273 V HN 0.236 nan 8.190 nan 0.000 0.441 274 K N 2.170 122.315 120.400 -0.425 0.000 2.127 274 K HA -0.256 4.056 4.320 -0.012 0.000 0.208 274 K C 1.563 177.874 176.600 -0.481 0.000 1.047 274 K CA 2.243 58.308 56.287 -0.369 0.000 0.927 274 K CB -0.354 31.981 32.500 -0.274 0.000 0.716 274 K HN 0.606 nan 8.250 nan 0.000 0.450 275 N N -0.206 118.026 118.700 -0.781 0.000 2.409 275 N HA -0.097 4.636 4.740 -0.012 0.000 0.179 275 N C 1.179 176.278 175.510 -0.686 0.000 1.032 275 N CA 0.891 53.495 53.050 -0.743 0.000 0.898 275 N CB -0.060 37.932 38.487 -0.825 0.000 0.971 275 N HN 0.351 nan 8.380 nan 0.000 0.441 276 Y N -0.107 119.885 120.300 -0.513 0.000 2.462 276 Y HA 0.315 4.858 4.550 -0.012 0.000 0.253 276 Y C 0.610 176.259 175.900 -0.418 0.000 1.095 276 Y CA -1.012 56.706 58.100 -0.636 0.000 1.283 276 Y CB -0.322 37.253 38.460 -1.475 0.000 1.138 276 Y HN -0.119 nan 8.280 nan 0.000 0.522 277 L N 2.754 123.823 121.223 -0.257 0.000 2.418 277 L HA 0.202 4.535 4.340 -0.012 0.000 0.274 277 L C 0.120 176.915 176.870 -0.124 0.000 1.135 277 L CA -0.223 54.521 54.840 -0.161 0.000 0.870 277 L CB 0.267 42.230 42.059 -0.160 0.000 1.154 277 L HN 0.105 nan 8.230 nan 0.000 0.462 278 K N 4.276 124.625 120.400 -0.085 0.000 2.473 278 K HA 0.569 4.882 4.320 -0.012 0.000 0.246 278 K C -1.106 175.453 176.600 -0.069 0.000 1.011 278 K CA -0.185 56.060 56.287 -0.070 0.000 0.984 278 K CB 0.656 33.128 32.500 -0.047 0.000 1.250 278 K HN 0.719 nan 8.250 nan 0.000 0.454 279 S N 2.938 118.592 115.700 -0.077 0.000 2.587 279 S HA 0.376 4.839 4.470 -0.012 0.000 0.269 279 S C -1.284 173.265 174.600 -0.084 0.000 1.154 279 S CA -0.699 57.453 58.200 -0.080 0.000 0.824 279 S CB 1.084 64.230 63.200 -0.091 0.000 1.118 279 S HN 0.723 nan 8.310 nan 0.000 0.462 280 N N 0.886 119.534 118.700 -0.087 0.000 2.307 280 N HA 0.382 5.115 4.740 -0.012 0.000 0.248 280 N C -0.746 174.695 175.510 -0.115 0.000 1.322 280 N CA -0.209 52.789 53.050 -0.087 0.000 0.861 280 N CB 0.416 38.866 38.487 -0.061 0.000 1.303 280 N HN 0.401 nan 8.380 nan 0.000 0.498 281 L N 0.439 121.566 121.223 -0.160 0.000 2.472 281 L HA 0.184 4.516 4.340 -0.012 0.000 0.260 281 L C 0.293 176.996 176.870 -0.278 0.000 1.209 281 L CA -0.170 54.520 54.840 -0.252 0.000 0.817 281 L CB 0.361 42.212 42.059 -0.346 0.000 1.106 281 L HN 0.121 nan 8.230 nan 0.000 0.479 282 D N 0.502 120.682 120.400 -0.365 0.000 2.423 282 D HA -0.035 4.598 4.640 -0.012 0.000 0.238 282 D C 1.037 177.116 176.300 -0.368 0.000 1.142 282 D CA 0.027 53.847 54.000 -0.300 0.000 0.884 282 D CB 0.444 41.091 40.800 -0.255 0.000 1.199 282 D HN 0.386 nan 8.370 nan 0.000 0.438 283 N N 1.574 120.175 118.700 -0.165 0.000 2.094 283 N HA -0.149 4.584 4.740 -0.012 0.000 0.191 283 N C 1.895 177.319 175.510 -0.143 0.000 1.023 283 N CA 0.892 53.863 53.050 -0.131 0.000 0.857 283 N CB -0.207 38.259 38.487 -0.034 0.000 1.013 283 N HN 0.707 nan 8.380 nan 0.000 0.426 284 W N 1.891 123.118 121.300 -0.121 0.000 2.392 284 W HA -0.062 4.590 4.660 -0.012 0.000 0.279 284 W C 1.180 177.612 176.519 -0.145 0.000 1.225 284 W CA 0.465 57.739 57.345 -0.118 0.000 1.233 284 W CB -0.661 28.761 29.460 -0.063 0.000 1.122 284 W HN 0.025 nan 8.180 nan 0.000 0.561 285 K N 0.914 120.679 120.400 -1.059 0.000 2.062 285 K HA -0.048 4.265 4.320 -0.012 0.000 0.205 285 K C 2.335 178.698 176.600 -0.396 0.000 1.051 285 K CA 1.547 57.177 56.287 -1.096 0.000 0.941 285 K CB -0.432 31.061 32.500 -1.678 0.000 0.719 285 K HN 0.171 nan 8.250 nan 0.000 0.440 286 L N 0.863 121.884 121.223 -0.337 0.000 2.093 286 L HA -0.135 4.198 4.340 -0.012 0.000 0.208 286 L C 2.327 179.121 176.870 -0.126 0.000 1.085 286 L CA 0.975 55.708 54.840 -0.177 0.000 0.755 286 L CB -0.438 41.520 42.059 -0.169 0.000 0.904 286 L HN 0.160 nan 8.230 nan 0.000 0.435 287 I N -0.280 120.194 120.570 -0.159 0.000 2.202 287 I HA -0.319 3.844 4.170 -0.012 0.000 0.242 287 I C 2.557 178.617 176.117 -0.094 0.000 1.091 287 I CA 1.274 62.466 61.300 -0.180 0.000 1.368 287 I CB -0.194 37.600 38.000 -0.342 0.000 1.058 287 I HN 0.233 nan 8.210 nan 0.000 0.410 288 L N 0.669 121.866 121.223 -0.043 0.000 2.012 288 L HA -0.247 4.086 4.340 -0.012 0.000 0.210 288 L C 2.480 179.347 176.870 -0.006 0.000 1.073 288 L CA 1.711 56.551 54.840 -0.000 0.000 0.748 288 L CB -0.175 41.884 42.059 0.001 0.000 0.891 288 L HN 0.259 nan 8.230 nan 0.000 0.431 289 L N -1.185 120.039 121.223 0.000 0.000 2.362 289 L HA -0.143 4.190 4.340 -0.012 0.000 0.219 289 L C 1.985 178.881 176.870 0.043 0.000 1.134 289 L CA 0.661 55.514 54.840 0.022 0.000 0.807 289 L CB -0.239 41.846 42.059 0.044 0.000 0.927 289 L HN 0.175 nan 8.230 nan 0.000 0.447 290 S N -2.150 113.568 115.700 0.029 0.000 2.540 290 S HA 0.030 4.493 4.470 -0.012 0.000 0.218 290 S C 0.317 174.960 174.600 0.072 0.000 0.977 290 S CA -0.462 57.773 58.200 0.058 0.000 0.918 290 S CB -0.093 63.126 63.200 0.031 0.000 0.806 290 S HN 0.289 nan 8.310 nan 0.000 0.496 291 D N 3.612 124.047 120.400 0.059 0.000 2.487 291 D HA 0.107 4.740 4.640 -0.012 0.000 0.243 291 D C -2.729 173.631 176.300 0.099 0.000 1.154 291 D CA -1.409 52.637 54.000 0.076 0.000 0.876 291 D CB 0.590 41.439 40.800 0.082 0.000 1.161 291 D HN 0.048 nan 8.370 nan 0.000 0.478 292 P HA 0.002 nan 4.420 nan 0.000 0.263 292 P C -0.755 176.601 177.300 0.093 0.000 1.195 292 P CA -0.139 63.013 63.100 0.086 0.000 0.762 292 P CB 0.691 32.423 31.700 0.053 0.000 0.799 293 V N 4.459 124.435 119.914 0.103 0.000 2.539 293 V HA 0.313 4.426 4.120 -0.012 0.000 0.292 293 V C 0.545 176.685 176.094 0.077 0.000 1.045 293 V CA -0.071 62.287 62.300 0.096 0.000 0.945 293 V CB 1.718 33.596 31.823 0.092 0.000 0.993 293 V HN 0.441 nan 8.190 nan 0.000 0.464 294 T N 2.660 117.266 114.554 0.086 0.000 2.771 294 T HA 0.306 4.649 4.350 -0.012 0.000 0.281 294 T C 0.398 175.151 174.700 0.090 0.000 0.982 294 T CA 0.069 62.220 62.100 0.084 0.000 0.978 294 T CB 1.076 69.999 68.868 0.092 0.000 0.930 294 T HN 0.965 nan 8.240 nan 0.000 0.447 295 S N 2.289 118.039 115.700 0.082 0.000 3.550 295 S HA -0.131 4.331 4.470 -0.012 0.000 0.372 295 S C 0.896 175.550 174.600 0.090 0.000 0.966 295 S CA 0.336 58.589 58.200 0.088 0.000 1.229 295 S CB -1.239 62.021 63.200 0.100 0.000 0.917 295 S HN 1.107 nan 8.310 nan 0.000 0.496 296 G N 0.649 109.490 108.800 0.069 0.000 2.588 296 G HA2 0.607 4.560 3.960 -0.012 0.000 0.278 296 G HA3 0.607 4.560 3.960 -0.012 0.000 0.278 296 G C 0.672 175.621 174.900 0.083 0.000 1.307 296 G CA -0.107 45.035 45.100 0.070 0.000 1.016 296 G HN 0.896 nan 8.290 nan 0.000 0.503 297 G N -1.786 107.069 108.800 0.093 0.000 2.543 297 G HA2 0.492 4.445 3.960 -0.012 0.000 0.290 297 G HA3 0.492 4.445 3.960 -0.012 0.000 0.290 297 G C -0.206 174.774 174.900 0.134 0.000 1.310 297 G CA -0.894 44.283 45.100 0.129 0.000 1.025 297 G HN 0.552 nan 8.290 nan 0.000 0.502 298 L N -0.432 120.908 121.223 0.195 0.000 2.357 298 L HA 0.479 4.812 4.340 -0.012 0.000 0.273 298 L C -0.555 176.473 176.870 0.262 0.000 1.080 298 L CA -0.743 54.245 54.840 0.247 0.000 0.803 298 L CB 1.535 43.787 42.059 0.322 0.000 1.174 298 L HN 0.265 nan 8.230 nan 0.000 0.443 299 L N 4.269 125.630 121.223 0.229 0.000 2.343 299 L HA 0.618 4.951 4.340 -0.012 0.000 0.278 299 L C -0.902 176.090 176.870 0.203 0.000 0.996 299 L CA -0.117 54.794 54.840 0.118 0.000 0.831 299 L CB 1.101 43.223 42.059 0.104 0.000 1.232 299 L HN 0.426 nan 8.230 nan 0.000 0.413 300 F N 0.982 120.976 119.950 0.073 0.000 2.643 300 F HA 0.906 5.426 4.527 -0.012 0.000 0.314 300 F C -0.587 175.238 175.800 0.041 0.000 1.096 300 F CA -0.583 57.447 58.000 0.051 0.000 0.953 300 F CB 1.349 40.372 39.000 0.039 0.000 1.345 300 F HN 0.456 nan 8.300 nan 0.000 0.468 301 T N 0.890 115.598 114.554 0.256 0.000 2.823 301 T HA 0.801 5.144 4.350 -0.012 0.000 0.279 301 T C -0.549 174.265 174.700 0.190 0.000 0.998 301 T CA -0.525 61.657 62.100 0.136 0.000 0.994 301 T CB 1.361 70.278 68.868 0.081 0.000 0.960 301 T HN 1.036 nan 8.240 nan 0.000 0.448 302 I N -0.333 120.311 120.570 0.122 0.000 2.934 302 I HA 0.617 4.780 4.170 -0.012 0.000 0.306 302 I C -0.735 175.412 176.117 0.050 0.000 1.110 302 I CA -1.419 59.944 61.300 0.106 0.000 1.019 302 I CB 2.104 40.181 38.000 0.129 0.000 1.227 302 I HN 0.404 nan 8.210 nan 0.000 0.434 303 N N 3.173 121.893 118.700 0.034 0.000 2.508 303 N HA 0.123 4.856 4.740 -0.012 0.000 0.264 303 N C 0.659 176.178 175.510 0.014 0.000 1.216 303 N CA -0.408 52.654 53.050 0.019 0.000 0.943 303 N CB 1.217 39.710 38.487 0.010 0.000 1.113 303 N HN 0.593 nan 8.380 nan 0.000 0.447 304 K N 2.260 122.668 120.400 0.013 0.000 2.127 304 K HA -0.216 4.097 4.320 -0.012 0.000 0.208 304 K C 1.330 177.932 176.600 0.003 0.000 1.047 304 K CA 1.565 57.858 56.287 0.011 0.000 0.927 304 K CB -0.070 32.438 32.500 0.014 0.000 0.716 304 K HN 0.622 nan 8.250 nan 0.000 0.450 305 E N 0.858 121.059 120.200 0.001 0.000 2.070 305 E HA -0.181 4.162 4.350 -0.012 0.000 0.197 305 E C 1.680 178.274 176.600 -0.010 0.000 1.004 305 E CA 1.081 57.478 56.400 -0.004 0.000 0.805 305 E CB -0.062 29.635 29.700 -0.005 0.000 0.744 305 E HN 0.122 nan 8.360 nan 0.000 0.451 306 K N 0.860 121.254 120.400 -0.010 0.000 2.519 306 K HA -0.087 4.226 4.320 -0.012 0.000 0.196 306 K C 1.972 178.551 176.600 -0.035 0.000 1.041 306 K CA 0.363 56.638 56.287 -0.020 0.000 0.954 306 K CB -0.290 32.203 32.500 -0.011 0.000 0.774 306 K HN 0.256 nan 8.250 nan 0.000 0.480 307 L N 1.143 122.349 121.223 -0.028 0.000 2.191 307 L HA -0.164 4.169 4.340 -0.012 0.000 0.212 307 L C 1.724 178.574 176.870 -0.034 0.000 1.103 307 L CA 1.348 56.166 54.840 -0.036 0.000 0.769 307 L CB -0.016 42.035 42.059 -0.013 0.000 0.908 307 L HN 0.197 nan 8.230 nan 0.000 0.438 308 E N -0.479 119.706 120.200 -0.025 0.000 2.274 308 E HA -0.219 4.124 4.350 -0.012 0.000 0.194 308 E C 1.470 178.054 176.600 -0.026 0.000 0.996 308 E CA 0.701 57.090 56.400 -0.019 0.000 0.840 308 E CB 0.175 29.867 29.700 -0.014 0.000 0.772 308 E HN 0.355 nan 8.360 nan 0.000 0.491 309 K N 0.511 120.888 120.400 -0.039 0.000 2.447 309 K HA 0.179 4.491 4.320 -0.012 0.000 0.205 309 K C 1.570 178.126 176.600 -0.073 0.000 1.059 309 K CA -0.113 56.148 56.287 -0.044 0.000 1.065 309 K CB 0.621 33.100 32.500 -0.036 0.000 0.885 309 K HN 0.036 nan 8.250 nan 0.000 0.545 310 I N 0.593 121.090 120.570 -0.121 0.000 2.252 310 I HA -0.245 3.918 4.170 -0.012 0.000 0.245 310 I C 1.841 177.806 176.117 -0.253 0.000 1.102 310 I CA 1.632 62.786 61.300 -0.244 0.000 1.385 310 I CB 0.045 37.796 38.000 -0.414 0.000 1.064 310 I HN 0.300 nan 8.210 nan 0.000 0.414 311 D N 0.651 120.988 120.400 -0.106 0.000 2.117 311 D HA -0.292 4.341 4.640 -0.012 0.000 0.197 311 D C 1.993 178.332 176.300 0.065 0.000 0.987 311 D CA 1.535 55.601 54.000 0.111 0.000 0.829 311 D CB -0.035 40.850 40.800 0.143 0.000 0.961 311 D HN 0.540 nan 8.370 nan 0.000 0.460 312 E N -0.425 119.782 120.200 0.011 0.000 2.072 312 E HA -0.133 4.210 4.350 -0.012 0.000 0.191 312 E C 1.841 178.439 176.600 -0.004 0.000 0.985 312 E CA 1.317 57.719 56.400 0.003 0.000 0.801 312 E CB 0.091 29.786 29.700 -0.008 0.000 0.750 312 E HN 0.168 nan 8.360 nan 0.000 0.452 313 T N 0.815 115.355 114.554 -0.023 0.000 2.746 313 T HA -0.112 4.231 4.350 -0.012 0.000 0.267 313 T C 1.869 176.562 174.700 -0.012 0.000 1.039 313 T CA 1.291 63.374 62.100 -0.028 0.000 1.142 313 T CB -0.305 68.533 68.868 -0.050 0.000 0.866 313 T HN 0.337 nan 8.240 nan 0.000 0.444 314 A N 2.020 124.843 122.820 0.005 0.000 1.865 314 A HA -0.165 4.148 4.320 -0.012 0.000 0.217 314 A C 2.260 179.872 177.584 0.048 0.000 1.191 314 A CA 1.694 53.769 52.037 0.064 0.000 0.623 314 A CB -0.478 18.659 19.000 0.228 0.000 0.826 314 A HN 0.469 nan 8.150 nan 0.000 0.444 315 K N -0.679 119.747 120.400 0.042 0.000 2.097 315 K HA -0.175 4.138 4.320 -0.012 0.000 0.206 315 K C 2.106 178.709 176.600 0.004 0.000 1.049 315 K CA 1.450 57.745 56.287 0.014 0.000 0.933 315 K CB -0.143 32.362 32.500 0.009 0.000 0.717 315 K HN 0.702 nan 8.250 nan 0.000 0.442 316 E N 1.054 121.255 120.200 0.002 0.000 2.110 316 E HA -0.147 4.195 4.350 -0.012 0.000 0.193 316 E C 1.695 178.291 176.600 -0.007 0.000 0.988 316 E CA 0.812 57.209 56.400 -0.005 0.000 0.804 316 E CB 0.107 29.802 29.700 -0.009 0.000 0.745 316 E HN 0.233 nan 8.360 nan 0.000 0.458 317 L N 0.345 121.564 121.223 -0.006 0.000 2.558 317 L HA 0.070 4.403 4.340 -0.012 0.000 0.225 317 L C 0.018 176.884 176.870 -0.006 0.000 1.128 317 L CA 0.303 55.137 54.840 -0.010 0.000 0.868 317 L CB -0.057 41.993 42.059 -0.014 0.000 1.006 317 L HN 0.112 nan 8.230 nan 0.000 0.454 318 E N -0.172 120.028 120.200 -0.000 0.000 2.298 318 E HA -0.177 4.165 4.350 -0.012 0.000 0.235 318 E C -0.592 176.010 176.600 0.004 0.000 1.167 318 E CA 0.146 56.546 56.400 -0.000 0.000 0.708 318 E CB -1.213 28.486 29.700 -0.002 0.000 1.236 318 E HN 0.154 nan 8.360 nan 0.000 0.386 319 V N 0.755 120.677 119.914 0.013 0.000 2.888 319 V HA 0.435 4.548 4.120 -0.012 0.000 0.309 319 V C -0.636 175.465 176.094 0.011 0.000 1.114 319 V CA -0.905 61.411 62.300 0.026 0.000 0.940 319 V CB 2.098 33.948 31.823 0.046 0.000 1.021 319 V HN 0.285 nan 8.190 nan 0.000 0.426 320 N N 3.810 122.485 118.700 -0.042 0.000 2.493 320 N HA 0.571 5.304 4.740 -0.012 0.000 0.275 320 N C -1.271 174.081 175.510 -0.262 0.000 1.186 320 N CA 0.059 52.935 53.050 -0.290 0.000 0.978 320 N CB 1.625 39.874 38.487 -0.397 0.000 1.184 320 N HN 0.805 nan 8.380 nan 0.000 0.487 321 Y N -2.216 117.657 120.300 -0.711 0.000 2.609 321 Y HA 0.658 5.200 4.550 -0.012 0.000 0.336 321 Y C -2.013 173.462 175.900 -0.709 0.000 1.129 321 Y CA -1.266 56.578 58.100 -0.425 0.000 1.040 321 Y CB 1.358 39.716 38.460 -0.171 0.000 1.310 321 Y HN 0.367 nan 8.280 nan 0.000 0.460 322 W N 3.387 124.751 121.300 0.107 0.000 3.097 322 W HA 0.519 5.172 4.660 -0.012 0.000 0.335 322 W C -1.529 175.045 176.519 0.092 0.000 1.114 322 W CA -1.163 56.191 57.345 0.015 0.000 1.231 322 W CB 2.477 31.902 29.460 -0.058 0.000 1.388 322 W HN 0.520 nan 8.180 nan 0.000 0.485 323 I N 5.141 125.878 120.570 0.280 0.000 2.322 323 I HA 0.082 4.245 4.170 -0.012 0.000 0.292 323 I C 1.433 177.660 176.117 0.184 0.000 1.060 323 I CA 0.034 61.443 61.300 0.182 0.000 1.309 323 I CB 0.700 38.788 38.000 0.147 0.000 1.415 323 I HN 0.418 nan 8.210 nan 0.000 0.492 324 I N 2.451 123.119 120.570 0.163 0.000 3.941 324 I HA 0.569 4.732 4.170 -0.012 0.000 0.321 324 I C 0.785 177.054 176.117 0.254 0.000 1.284 324 I CA 0.016 61.425 61.300 0.182 0.000 1.226 324 I CB 0.336 38.402 38.000 0.111 0.000 1.045 324 I HN 0.618 nan 8.210 nan 0.000 0.420 325 G N 1.698 110.633 108.800 0.225 0.000 2.356 325 G HA2 0.400 4.353 3.960 -0.012 0.000 0.281 325 G HA3 0.400 4.353 3.960 -0.012 0.000 0.281 325 G C -1.890 173.101 174.900 0.152 0.000 1.246 325 G CA -0.172 45.070 45.100 0.237 0.000 0.889 325 G HN 0.506 nan 8.290 nan 0.000 0.486 326 E N -1.441 118.816 120.200 0.096 0.000 2.412 326 E HA 0.610 4.953 4.350 -0.012 0.000 0.279 326 E C -0.519 176.103 176.600 0.037 0.000 0.984 326 E CA -0.723 55.719 56.400 0.071 0.000 0.788 326 E CB 1.559 31.317 29.700 0.097 0.000 1.277 326 E HN 0.777 nan 8.360 nan 0.000 0.455 327 T N -0.016 114.556 114.554 0.031 0.000 2.913 327 T HA 0.582 4.925 4.350 -0.012 0.000 0.297 327 T C 0.637 175.349 174.700 0.021 0.000 1.029 327 T CA -0.601 61.511 62.100 0.020 0.000 1.104 327 T CB 0.171 69.046 68.868 0.012 0.000 0.964 327 T HN 0.575 nan 8.240 nan 0.000 0.532 328 I N -1.271 119.310 120.570 0.019 0.000 3.145 328 I HA 0.764 4.926 4.170 -0.012 0.000 0.313 328 I C 1.068 177.196 176.117 0.018 0.000 1.122 328 I CA -1.756 59.557 61.300 0.021 0.000 0.987 328 I CB 1.357 39.370 38.000 0.021 0.000 1.236 328 I HN 0.638 nan 8.210 nan 0.000 0.453 329 A N 1.394 124.226 122.820 0.019 0.000 1.897 329 A HA -0.033 4.280 4.320 -0.012 0.000 0.215 329 A C 1.157 178.756 177.584 0.026 0.000 1.181 329 A CA 0.837 52.884 52.037 0.016 0.000 0.620 329 A CB -0.520 18.489 19.000 0.014 0.000 0.821 329 A HN 0.859 nan 8.150 nan 0.000 0.443 330 E N 1.166 121.386 120.200 0.033 0.000 2.493 330 E HA -0.042 4.301 4.350 -0.012 0.000 0.255 330 E C -0.894 175.752 176.600 0.077 0.000 0.999 330 E CA -0.185 56.243 56.400 0.046 0.000 0.934 330 E CB 0.004 29.728 29.700 0.039 0.000 0.940 330 E HN 0.484 nan 8.360 nan 0.000 0.473 331 N N 3.768 122.526 118.700 0.098 0.000 3.103 331 N HA 0.064 4.797 4.740 -0.012 0.000 0.305 331 N C -0.793 174.892 175.510 0.292 0.000 1.232 331 N CA -0.065 53.090 53.050 0.174 0.000 1.190 331 N CB 0.312 38.889 38.487 0.150 0.000 1.461 331 N HN 0.207 nan 8.380 nan 0.000 0.538 332 V N -2.509 117.562 119.914 0.262 0.000 3.181 332 V HA 0.538 4.651 4.120 -0.012 0.000 0.308 332 V C -0.908 175.315 176.094 0.215 0.000 1.214 332 V CA -1.341 61.077 62.300 0.196 0.000 1.053 332 V CB 1.922 33.788 31.823 0.071 0.000 1.069 332 V HN -0.013 nan 8.190 nan 0.000 0.441 333 L N 2.072 123.352 121.223 0.096 0.000 2.287 333 L HA 0.537 4.870 4.340 -0.012 0.000 0.280 333 L C 0.168 177.045 176.870 0.011 0.000 1.055 333 L CA 0.155 55.054 54.840 0.097 0.000 0.863 333 L CB 0.366 42.461 42.059 0.060 0.000 1.245 333 L HN 0.967 nan 8.230 nan 0.000 0.432 334 E N 3.760 123.956 120.200 -0.006 0.000 2.044 334 E HA 0.334 4.677 4.350 -0.012 0.000 0.282 334 E C -1.312 175.225 176.600 -0.106 0.000 1.031 334 E CA -0.424 55.941 56.400 -0.057 0.000 0.824 334 E CB 0.804 30.465 29.700 -0.064 0.000 1.076 334 E HN 0.398 nan 8.360 nan 0.000 0.395 335 V N 7.112 126.972 119.914 -0.089 0.000 2.311 335 V HA 0.290 4.403 4.120 -0.012 0.000 0.275 335 V C 0.222 176.265 176.094 -0.086 0.000 1.022 335 V CA -0.493 61.752 62.300 -0.091 0.000 0.830 335 V CB 0.510 32.305 31.823 -0.047 0.000 1.012 335 V HN 0.635 nan 8.190 nan 0.000 0.452 336 L N 0.000 121.157 121.223 -0.110 0.000 2.949 336 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 336 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 336 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502