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 1sva_1_5 DATA FIRST_RESID 15 DATA SEQUENCE KKPKEPVQVP KLVIKGGIEV LGVKTGVDSF TEVECFLNPQ MGNPDEHQKG DATA SEQUENCE LSKSLAAEKQ FTDDSPDKEQ LPCYSVARIP LPNINEDLTC GNILMWEAVT DATA SEQUENCE VKTEVIGVTA MLNLHSGTQK THENGAGKPI QGSNFHFFAV GGEPLELQGV DATA SEQUENCE LANYRTKYPA QTVTPKNATV DSQQMNTDHK AVLDKDNAYP VECWVPDPSK DATA SEQUENCE NENTRYFGTY TGGENVPPVL HITNTATTVL LDEQGVGPLC KADSLYVSAV DATA SEQUENCE DICGLFTNTS GTQQWKGLPR YFKITLRKRS VKNPYPISFL LSDLINRRTQ DATA SEQUENCE RVDGQPMIGM SSQVEEVRVY EDTEELPGDP DMIRYIDEFG QTTTRMQ 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.600 176.600 0.001 0.000 0.988 15 K CA 0.000 56.287 56.287 0.001 0.000 0.838 15 K CB 0.000 32.500 32.500 0.001 0.000 1.064 16 K N 3.469 123.869 120.400 0.001 0.000 2.270 16 K HA 0.530 4.850 4.320 0.000 0.000 0.255 16 K C -2.355 174.246 176.600 0.001 0.000 0.936 16 K CA -1.339 54.949 56.287 0.001 0.000 0.809 16 K CB 1.319 33.820 32.500 0.001 0.000 1.131 16 K HN 0.386 nan 8.250 nan 0.000 0.427 17 P HA 0.126 nan 4.420 nan 0.000 0.274 17 P C -0.067 177.234 177.300 0.002 0.000 1.264 17 P CA -0.477 62.624 63.100 0.002 0.000 0.795 17 P CB 0.633 32.334 31.700 0.002 0.000 1.064 18 K N -0.306 120.095 120.400 0.003 0.000 2.103 18 K HA 0.180 4.500 4.320 0.000 0.000 0.215 18 K C 0.348 176.950 176.600 0.004 0.000 1.027 18 K CA 0.467 56.756 56.287 0.003 0.000 0.953 18 K CB 0.174 32.676 32.500 0.003 0.000 0.904 18 K HN 0.481 nan 8.250 nan 0.000 0.454 19 E N 0.623 120.826 120.200 0.004 0.000 2.422 19 E HA 0.193 4.543 4.350 0.000 0.000 0.289 19 E C -2.834 173.769 176.600 0.006 0.000 0.985 19 E CA -1.551 54.852 56.400 0.005 0.000 0.812 19 E CB 1.646 31.349 29.700 0.005 0.000 1.226 19 E HN -0.056 nan 8.360 nan 0.000 0.419 20 P HA 0.012 nan 4.420 nan 0.000 0.260 20 P C -0.697 176.608 177.300 0.008 0.000 1.185 20 P CA -0.104 63.000 63.100 0.007 0.000 0.763 20 P CB 0.333 32.037 31.700 0.006 0.000 0.776 21 V N 4.247 124.167 119.914 0.009 0.000 2.655 21 V HA -0.024 4.096 4.120 0.000 0.000 0.300 21 V C 0.969 177.072 176.094 0.015 0.000 1.044 21 V CA -0.077 62.230 62.300 0.012 0.000 1.095 21 V CB 0.174 32.003 31.823 0.011 0.000 0.952 21 V HN 0.495 nan 8.190 nan 0.000 0.485 22 Q N 2.986 122.796 119.800 0.017 0.000 2.359 22 Q HA 0.234 4.574 4.340 0.000 0.000 0.249 22 Q C 0.004 176.021 176.000 0.029 0.000 1.181 22 Q CA -0.288 55.528 55.803 0.021 0.000 0.897 22 Q CB 0.822 29.573 28.738 0.021 0.000 1.424 22 Q HN 0.798 nan 8.270 nan 0.000 0.478 23 V N 0.891 120.823 119.914 0.030 0.000 3.441 23 V HA 0.501 4.621 4.120 0.000 0.000 0.300 23 V C -1.728 174.399 176.094 0.054 0.000 1.062 23 V CA -1.717 60.608 62.300 0.041 0.000 1.064 23 V CB -0.207 31.637 31.823 0.036 0.000 1.197 23 V HN 0.576 nan 8.190 nan 0.000 0.451 24 P HA 0.207 nan 4.420 nan 0.000 0.276 24 P C -0.881 176.445 177.300 0.045 0.000 1.230 24 P CA -0.440 62.721 63.100 0.101 0.000 0.776 24 P CB 0.806 32.626 31.700 0.200 0.000 0.888 25 K N 4.189 124.601 120.400 0.020 0.000 2.310 25 K HA 0.142 4.462 4.320 0.000 0.000 0.290 25 K C -0.004 176.564 176.600 -0.053 0.000 1.077 25 K CA -0.680 55.601 56.287 -0.010 0.000 0.922 25 K CB 0.157 32.654 32.500 -0.004 0.000 1.057 25 K HN 0.359 nan 8.250 nan 0.000 0.479 26 L N 4.868 126.059 121.223 -0.054 0.000 2.482 26 L HA -0.020 4.320 4.340 0.000 0.000 0.273 26 L C 0.224 177.050 176.870 -0.074 0.000 1.228 26 L CA 0.699 55.487 54.840 -0.086 0.000 0.827 26 L CB 1.275 43.301 42.059 -0.055 0.000 1.099 26 L HN 0.596 nan 8.230 nan 0.000 0.494 27 V N 4.057 123.919 119.914 -0.087 0.000 3.480 27 V HA 0.405 4.525 4.120 0.000 0.000 0.263 27 V C 0.173 176.240 176.094 -0.045 0.000 1.442 27 V CA 0.614 62.879 62.300 -0.059 0.000 1.053 27 V CB 0.366 32.152 31.823 -0.062 0.000 0.846 27 V HN 0.744 nan 8.190 nan 0.000 0.440 28 I N -0.311 120.226 120.570 -0.054 0.000 2.763 28 I HA 0.446 4.616 4.170 0.000 0.000 0.292 28 I C -1.467 174.624 176.117 -0.042 0.000 1.610 28 I CA -0.327 60.950 61.300 -0.038 0.000 1.002 28 I CB 1.813 39.796 38.000 -0.029 0.000 1.416 28 I HN 0.030 nan 8.210 nan 0.000 0.479 29 K N 4.553 124.936 120.400 -0.030 0.000 2.331 29 K HA 0.980 5.300 4.320 0.000 0.000 0.238 29 K C -0.352 176.237 176.600 -0.019 0.000 1.058 29 K CA -0.141 56.130 56.287 -0.026 0.000 0.871 29 K CB 2.182 34.672 32.500 -0.018 0.000 1.292 29 K HN 1.173 nan 8.250 nan 0.000 0.470 30 G N -0.467 108.324 108.800 -0.016 0.000 2.291 30 G HA2 0.235 4.195 3.960 0.000 0.000 0.249 30 G HA3 0.235 4.195 3.960 0.000 0.000 0.249 30 G C -0.660 174.233 174.900 -0.013 0.000 1.340 30 G CA -0.449 44.644 45.100 -0.012 0.000 1.017 30 G HN 0.858 nan 8.290 nan 0.000 0.470 31 G N -1.343 107.449 108.800 -0.013 0.000 2.795 31 G HA2 0.611 4.571 3.960 0.000 0.000 0.267 31 G HA3 0.611 4.571 3.960 0.000 0.000 0.267 31 G C 1.183 176.066 174.900 -0.028 0.000 1.362 31 G CA 0.372 45.463 45.100 -0.015 0.000 1.048 31 G HN 1.280 nan 8.290 nan 0.000 0.547 32 I N 0.401 120.950 120.570 -0.034 0.000 2.194 32 I HA -0.212 3.958 4.170 0.000 0.000 0.246 32 I C 2.635 178.728 176.117 -0.041 0.000 1.093 32 I CA 2.356 63.626 61.300 -0.050 0.000 1.355 32 I CB -0.477 37.488 38.000 -0.058 0.000 1.046 32 I HN 0.646 nan 8.210 nan 0.000 0.413 33 E N 0.192 120.375 120.200 -0.027 0.000 2.171 33 E HA -0.209 4.141 4.350 0.000 0.000 0.197 33 E C 2.028 178.620 176.600 -0.013 0.000 0.997 33 E CA 1.803 58.193 56.400 -0.017 0.000 0.810 33 E CB -1.617 28.076 29.700 -0.011 0.000 0.738 33 E HN 0.388 nan 8.360 nan 0.000 0.467 34 V N 1.394 121.297 119.914 -0.018 0.000 2.439 34 V HA -0.316 3.804 4.120 0.000 0.000 0.253 34 V C 2.361 178.451 176.094 -0.008 0.000 1.074 34 V CA 1.939 64.230 62.300 -0.015 0.000 1.076 34 V CB -0.740 31.069 31.823 -0.024 0.000 0.664 34 V HN 0.291 nan 8.190 nan 0.000 0.461 35 L N 0.675 121.888 121.223 -0.018 0.000 2.103 35 L HA -0.222 4.118 4.340 0.000 0.000 0.215 35 L C 2.564 179.462 176.870 0.048 0.000 1.080 35 L CA 1.783 56.623 54.840 -0.002 0.000 0.764 35 L CB -1.096 40.942 42.059 -0.035 0.000 0.890 35 L HN 0.522 nan 8.230 nan 0.000 0.435 36 G N -0.640 108.180 108.800 0.033 0.000 2.537 36 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 36 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 36 G C 0.671 175.598 174.900 0.046 0.000 1.111 36 G CA 0.115 45.240 45.100 0.042 0.000 0.748 36 G HN 0.178 nan 8.290 nan 0.000 0.564 37 V N 1.244 121.183 119.914 0.043 0.000 2.583 37 V HA 0.178 4.298 4.120 0.000 0.000 0.287 37 V C 0.406 176.531 176.094 0.052 0.000 1.051 37 V CA -0.998 61.324 62.300 0.038 0.000 1.010 37 V CB 1.489 33.326 31.823 0.022 0.000 0.988 37 V HN 0.136 nan 8.190 nan 0.000 0.478 38 K N 3.622 124.045 120.400 0.038 0.000 2.412 38 K HA 0.347 4.667 4.320 0.000 0.000 0.281 38 K C 0.263 176.884 176.600 0.034 0.000 1.027 38 K CA 0.108 56.417 56.287 0.036 0.000 0.989 38 K CB 0.802 33.314 32.500 0.021 0.000 0.935 38 K HN 0.992 nan 8.250 nan 0.000 0.475 39 T N -1.890 112.689 114.554 0.042 0.000 2.841 39 T HA 0.465 4.815 4.350 0.000 0.000 0.296 39 T C 0.434 175.153 174.700 0.032 0.000 1.166 39 T CA -1.032 61.092 62.100 0.039 0.000 1.007 39 T CB 1.508 70.413 68.868 0.062 0.000 1.253 39 T HN 0.510 nan 8.240 nan 0.000 0.511 40 G N -0.265 108.552 108.800 0.029 0.000 2.720 40 G HA2 0.298 4.258 3.960 0.000 0.000 0.237 40 G HA3 0.298 4.258 3.960 0.000 0.000 0.237 40 G C 1.174 176.091 174.900 0.028 0.000 1.239 40 G CA 0.052 45.167 45.100 0.026 0.000 0.847 40 G HN 1.080 nan 8.290 nan 0.000 0.593 41 V N -0.312 119.611 119.914 0.014 0.000 2.759 41 V HA -0.044 4.076 4.120 0.000 0.000 0.256 41 V C 1.304 177.418 176.094 0.033 0.000 1.080 41 V CA 2.233 64.532 62.300 -0.001 0.000 1.101 41 V CB -0.282 31.535 31.823 -0.011 0.000 0.698 41 V HN 0.641 nan 8.190 nan 0.000 0.477 42 D N 0.343 120.779 120.400 0.061 0.000 2.368 42 D HA 0.157 4.797 4.640 0.000 0.000 0.218 42 D C 1.131 177.533 176.300 0.171 0.000 1.112 42 D CA 0.704 54.766 54.000 0.104 0.000 0.834 42 D CB 0.415 41.267 40.800 0.086 0.000 0.953 42 D HN 0.666 nan 8.370 nan 0.000 0.505 43 S N 0.504 116.295 115.700 0.153 0.000 2.640 43 S HA 0.535 5.005 4.470 0.000 0.000 0.262 43 S C -0.073 174.729 174.600 0.336 0.000 1.232 43 S CA -0.481 57.812 58.200 0.155 0.000 0.988 43 S CB 0.819 64.072 63.200 0.089 0.000 1.034 43 S HN 0.181 nan 8.310 nan 0.000 0.569 44 F N -2.614 117.422 119.950 0.144 0.000 2.769 44 F HA 0.670 5.197 4.527 -0.000 0.000 0.313 44 F C -0.931 174.919 175.800 0.085 0.000 1.146 44 F CA -0.285 57.812 58.000 0.160 0.000 0.934 44 F CB 1.113 40.187 39.000 0.122 0.000 1.283 44 F HN 0.941 nan 8.300 nan 0.000 0.443 45 T N -0.825 113.914 114.554 0.309 0.000 2.864 45 T HA 0.678 5.028 4.350 0.000 0.000 0.299 45 T C -1.714 173.077 174.700 0.151 0.000 1.166 45 T CA -0.640 61.502 62.100 0.069 0.000 1.007 45 T CB 2.375 71.192 68.868 -0.084 0.000 1.219 45 T HN 0.853 nan 8.240 nan 0.000 0.506 46 E N 0.894 121.135 120.200 0.068 0.000 2.212 46 E HA 0.613 4.963 4.350 0.000 0.000 0.268 46 E C -1.207 175.387 176.600 -0.010 0.000 0.902 46 E CA -1.140 55.303 56.400 0.072 0.000 0.779 46 E CB 2.507 32.272 29.700 0.108 0.000 1.172 46 E HN 0.451 nan 8.360 nan 0.000 0.409 47 V N 2.760 122.657 119.914 -0.028 0.000 2.357 47 V HA 0.181 4.301 4.120 0.000 0.000 0.281 47 V C -0.369 175.678 176.094 -0.078 0.000 1.015 47 V CA -0.681 61.578 62.300 -0.069 0.000 0.827 47 V CB 1.134 32.892 31.823 -0.109 0.000 1.018 47 V HN 0.640 nan 8.190 nan 0.000 0.432 48 E N 2.874 123.021 120.200 -0.088 0.000 2.343 48 E HA 0.700 5.050 4.350 0.000 0.000 0.269 48 E C -0.035 176.464 176.600 -0.168 0.000 1.047 48 E CA 0.163 56.443 56.400 -0.200 0.000 0.874 48 E CB 1.544 31.177 29.700 -0.111 0.000 1.033 48 E HN 0.983 nan 8.360 nan 0.000 0.409 49 C N 1.172 120.334 119.300 -0.229 0.000 3.180 49 C HA 0.790 5.250 4.460 0.000 0.000 0.334 49 C C -1.969 173.136 174.990 0.192 0.000 1.399 49 C CA -1.039 57.978 59.018 -0.001 0.000 1.185 49 C CB -0.165 27.514 27.740 -0.102 0.000 1.498 49 C HN 0.867 nan 8.230 nan 0.000 0.426 50 F N -0.735 119.202 119.950 -0.022 0.000 2.926 50 F HA 0.869 5.396 4.527 0.000 0.000 0.321 50 F C -2.233 173.607 175.800 0.067 0.000 1.168 50 F CA -1.457 56.617 58.000 0.123 0.000 0.890 50 F CB 0.606 39.677 39.000 0.120 0.000 1.357 50 F HN 0.743 nan 8.300 nan 0.000 0.468 51 L N 2.135 123.491 121.223 0.223 0.000 2.422 51 L HA 0.487 4.827 4.340 0.000 0.000 0.264 51 L C -0.981 176.059 176.870 0.282 0.000 0.984 51 L CA -0.933 53.945 54.840 0.062 0.000 0.819 51 L CB 2.152 44.260 42.059 0.081 0.000 1.330 51 L HN 0.640 nan 8.230 nan 0.000 0.410 52 N N 2.268 121.085 118.700 0.195 0.000 2.495 52 N HA 0.484 5.224 4.740 0.000 0.000 0.280 52 N C -2.546 173.074 175.510 0.183 0.000 1.168 52 N CA -1.130 52.060 53.050 0.235 0.000 0.978 52 N CB 1.645 40.258 38.487 0.209 0.000 1.191 52 N HN 0.344 nan 8.380 nan 0.000 0.497 53 P HA 0.201 nan 4.420 nan 0.000 0.286 53 P C -1.116 176.269 177.300 0.142 0.000 1.261 53 P CA -0.355 62.842 63.100 0.162 0.000 0.821 53 P CB 1.086 32.884 31.700 0.164 0.000 1.013 54 Q N 2.939 122.820 119.800 0.135 0.000 2.571 54 Q HA 0.291 4.631 4.340 0.000 0.000 0.243 54 Q C 0.383 176.461 176.000 0.129 0.000 1.055 54 Q CA -0.460 55.418 55.803 0.125 0.000 0.815 54 Q CB 1.413 30.224 28.738 0.123 0.000 1.151 54 Q HN 0.414 nan 8.270 nan 0.000 0.519 55 M N -0.613 119.073 119.600 0.145 0.000 2.495 55 M HA 0.188 4.668 4.480 0.000 0.000 0.237 55 M C 1.056 177.471 176.300 0.191 0.000 1.131 55 M CA 0.592 56.000 55.300 0.180 0.000 1.032 55 M CB 0.156 32.890 32.600 0.223 0.000 1.513 55 M HN 0.712 nan 8.290 nan 0.000 0.488 56 G N 0.339 109.226 108.800 0.144 0.000 3.435 56 G HA2 -0.205 3.755 3.960 0.000 0.000 0.197 56 G HA3 -0.205 3.755 3.960 0.000 0.000 0.197 56 G C 0.079 175.034 174.900 0.091 0.000 1.497 56 G CA -0.217 44.957 45.100 0.123 0.000 1.043 56 G HN 0.288 nan 8.290 nan 0.000 0.466 57 N N 1.067 119.821 118.700 0.090 0.000 2.699 57 N HA -0.115 4.625 4.740 0.000 0.000 0.257 57 N C -0.956 174.577 175.510 0.039 0.000 1.077 57 N CA 1.183 54.273 53.050 0.067 0.000 0.702 57 N CB -0.833 37.693 38.487 0.065 0.000 0.886 57 N HN 0.508 nan 8.380 nan 0.000 0.549 58 P HA -0.236 nan 4.420 nan 0.000 0.206 58 P C 0.648 177.939 177.300 -0.015 0.000 1.142 58 P CA 1.665 64.769 63.100 0.006 0.000 0.946 58 P CB 0.095 31.792 31.700 -0.005 0.000 0.777 59 D N -0.428 119.952 120.400 -0.032 0.000 2.496 59 D HA 0.002 4.642 4.640 0.000 0.000 0.283 59 D C 1.066 177.306 176.300 -0.100 0.000 1.214 59 D CA -0.341 53.609 54.000 -0.084 0.000 1.089 59 D CB 0.305 41.035 40.800 -0.118 0.000 1.141 59 D HN 0.300 nan 8.370 nan 0.000 0.580 60 E N -1.578 118.489 120.200 -0.222 0.000 2.479 60 E HA 0.004 4.354 4.350 0.000 0.000 0.193 60 E C 1.081 177.633 176.600 -0.081 0.000 1.049 60 E CA 0.275 56.575 56.400 -0.166 0.000 0.870 60 E CB -0.312 29.274 29.700 -0.190 0.000 0.944 60 E HN 0.531 nan 8.360 nan 0.000 0.492 61 H N 0.605 119.687 119.070 0.021 0.000 2.506 61 H HA 0.173 4.729 4.556 0.000 0.000 0.289 61 H C 0.836 176.181 175.328 0.029 0.000 1.009 61 H CA -0.000 56.062 56.048 0.024 0.000 1.303 61 H CB 0.442 30.213 29.762 0.016 0.000 1.453 61 H HN 0.042 nan 8.280 nan 0.000 0.526 62 Q N 2.030 121.906 119.800 0.125 0.000 2.600 62 Q HA 0.053 4.393 4.340 0.000 0.000 0.276 62 Q C -0.371 175.679 176.000 0.084 0.000 1.006 62 Q CA 0.052 55.906 55.803 0.085 0.000 0.942 62 Q CB 0.076 28.837 28.738 0.039 0.000 1.383 62 Q HN 0.277 nan 8.270 nan 0.000 0.414 63 K N -0.348 120.109 120.400 0.096 0.000 2.414 63 K HA 0.097 4.417 4.320 0.000 0.000 0.272 63 K C 0.913 177.580 176.600 0.112 0.000 0.993 63 K CA 0.721 57.066 56.287 0.096 0.000 0.964 63 K CB 0.497 33.055 32.500 0.096 0.000 0.925 63 K HN 0.541 nan 8.250 nan 0.000 0.487 64 G N 1.826 110.698 108.800 0.121 0.000 2.143 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 64 G C -0.369 174.627 174.900 0.160 0.000 0.991 64 G CA -0.046 45.139 45.100 0.141 0.000 0.689 64 G HN 0.426 nan 8.290 nan 0.000 0.522 65 L N 0.397 121.707 121.223 0.146 0.000 2.409 65 L HA 0.707 5.047 4.340 0.000 0.000 0.262 65 L C 0.797 177.756 176.870 0.148 0.000 0.992 65 L CA -0.400 54.533 54.840 0.154 0.000 0.817 65 L CB 2.192 44.313 42.059 0.103 0.000 1.350 65 L HN 0.364 nan 8.230 nan 0.000 0.411 66 S N 0.683 116.493 115.700 0.183 0.000 2.655 66 S HA 0.432 4.902 4.470 0.000 0.000 0.265 66 S C -0.221 174.418 174.600 0.064 0.000 1.240 66 S CA -0.654 57.655 58.200 0.182 0.000 0.986 66 S CB 1.191 64.582 63.200 0.317 0.000 0.985 66 S HN 0.583 nan 8.310 nan 0.000 0.562 67 K N 0.323 120.754 120.400 0.051 0.000 2.168 67 K HA 0.232 4.552 4.320 0.000 0.000 0.258 67 K C -0.293 176.278 176.600 -0.049 0.000 1.010 67 K CA -0.380 55.907 56.287 -0.001 0.000 0.929 67 K CB 0.297 32.803 32.500 0.010 0.000 0.998 67 K HN 0.710 nan 8.250 nan 0.000 0.479 68 S N 2.328 117.984 115.700 -0.075 0.000 2.702 68 S HA -0.061 4.409 4.470 0.000 0.000 0.314 68 S C 0.069 174.601 174.600 -0.113 0.000 1.244 68 S CA -0.101 58.033 58.200 -0.109 0.000 1.058 68 S CB -0.168 62.977 63.200 -0.093 0.000 0.783 68 S HN 0.367 nan 8.310 nan 0.000 0.503 69 L N 2.869 123.989 121.223 -0.172 0.000 2.367 69 L HA 0.396 4.736 4.340 0.000 0.000 0.275 69 L C 0.796 177.591 176.870 -0.125 0.000 1.129 69 L CA -0.373 54.358 54.840 -0.181 0.000 0.839 69 L CB 0.429 42.278 42.059 -0.351 0.000 1.133 69 L HN 0.773 nan 8.230 nan 0.000 0.453 70 A N 2.722 125.491 122.820 -0.086 0.000 2.351 70 A HA 0.671 4.991 4.320 0.000 0.000 0.257 70 A C 0.456 177.997 177.584 -0.071 0.000 1.087 70 A CA 0.450 52.445 52.037 -0.069 0.000 0.798 70 A CB 0.963 19.931 19.000 -0.054 0.000 1.033 70 A HN 0.916 nan 8.150 nan 0.000 0.488 71 A N 0.312 123.090 122.820 -0.069 0.000 2.084 71 A HA 0.318 4.638 4.320 0.000 0.000 0.211 71 A C 1.077 178.614 177.584 -0.079 0.000 2.280 71 A CA 0.380 52.376 52.037 -0.068 0.000 1.128 71 A CB -0.306 18.656 19.000 -0.063 0.000 1.248 71 A HN 0.729 nan 8.150 nan 0.000 0.624 72 E N 1.120 121.273 120.200 -0.078 0.000 2.416 72 E HA 0.084 4.434 4.350 0.000 0.000 0.189 72 E C -0.459 176.069 176.600 -0.119 0.000 1.091 72 E CA -0.255 56.089 56.400 -0.094 0.000 0.889 72 E CB -0.117 29.541 29.700 -0.070 0.000 1.015 72 E HN 0.309 nan 8.360 nan 0.000 0.479 73 K N 2.028 122.355 120.400 -0.121 0.000 2.547 73 K HA -0.147 4.173 4.320 0.000 0.000 0.275 73 K C 0.460 176.958 176.600 -0.170 0.000 1.001 73 K CA 0.354 56.565 56.287 -0.127 0.000 1.111 73 K CB 0.261 32.687 32.500 -0.124 0.000 0.832 73 K HN -0.024 nan 8.250 nan 0.000 0.485 74 Q N 2.693 122.425 119.800 -0.112 0.000 2.421 74 Q HA -0.032 4.308 4.340 0.000 0.000 0.255 74 Q C 0.265 176.218 176.000 -0.078 0.000 1.013 74 Q CA 0.540 56.291 55.803 -0.086 0.000 0.895 74 Q CB 0.420 29.145 28.738 -0.021 0.000 1.271 74 Q HN 0.483 nan 8.270 nan 0.000 0.460 75 F N 0.733 120.652 119.950 -0.052 0.000 2.095 75 F HA -0.245 4.282 4.527 0.000 0.000 0.298 75 F C 2.116 177.855 175.800 -0.101 0.000 1.104 75 F CA 2.268 60.224 58.000 -0.073 0.000 1.232 75 F CB -0.740 38.219 39.000 -0.068 0.000 0.987 75 F HN 0.652 nan 8.300 nan 0.000 0.475 76 T N -2.589 112.044 114.554 0.132 0.000 2.915 76 T HA -0.166 4.184 4.350 0.000 0.000 0.269 76 T C 1.018 175.712 174.700 -0.010 0.000 1.071 76 T CA 1.332 63.447 62.100 0.025 0.000 1.132 76 T CB -0.275 68.602 68.868 0.015 0.000 0.878 76 T HN 0.045 nan 8.240 nan 0.000 0.479 77 D N 1.440 121.832 120.400 -0.013 0.000 2.894 77 D HA 0.152 4.792 4.640 0.000 0.000 0.273 77 D C -0.919 175.342 176.300 -0.066 0.000 1.328 77 D CA -0.423 53.553 54.000 -0.039 0.000 0.845 77 D CB -0.195 40.584 40.800 -0.034 0.000 1.072 77 D HN 0.056 nan 8.370 nan 0.000 0.484 78 D N 0.057 120.410 120.400 -0.079 0.000 2.456 78 D HA 0.143 4.783 4.640 0.000 0.000 0.219 78 D C -0.975 175.226 176.300 -0.165 0.000 1.126 78 D CA -0.163 53.766 54.000 -0.118 0.000 0.890 78 D CB 0.464 41.193 40.800 -0.118 0.000 1.025 78 D HN -0.099 nan 8.370 nan 0.000 0.511 79 S N 5.448 121.062 115.700 -0.143 0.000 2.130 79 S HA 0.378 4.848 4.470 0.000 0.000 0.165 79 S C -2.508 172.011 174.600 -0.136 0.000 1.677 79 S CA -1.267 56.837 58.200 -0.161 0.000 1.227 79 S CB 0.571 63.707 63.200 -0.105 0.000 1.115 79 S HN 0.313 nan 8.310 nan 0.000 0.452 80 P HA 0.219 nan 4.420 nan 0.000 0.272 80 P C -0.853 176.416 177.300 -0.053 0.000 1.254 80 P CA -0.101 62.945 63.100 -0.090 0.000 0.795 80 P CB 0.612 32.261 31.700 -0.084 0.000 1.022 81 D N -0.026 120.370 120.400 -0.007 0.000 2.198 81 D HA 0.091 4.731 4.640 0.000 0.000 0.247 81 D C 1.088 177.416 176.300 0.048 0.000 1.010 81 D CA -0.520 53.487 54.000 0.012 0.000 0.880 81 D CB 2.024 42.830 40.800 0.009 0.000 1.209 81 D HN 0.384 nan 8.370 nan 0.000 0.451 82 K N 1.196 121.629 120.400 0.055 0.000 2.160 82 K HA -0.227 4.093 4.320 0.000 0.000 0.206 82 K C 0.914 177.567 176.600 0.088 0.000 1.047 82 K CA 1.635 57.970 56.287 0.080 0.000 0.930 82 K CB 0.197 32.735 32.500 0.065 0.000 0.720 82 K HN 0.209 nan 8.250 nan 0.000 0.450 83 E N 0.398 120.640 120.200 0.069 0.000 2.418 83 E HA -0.120 4.230 4.350 0.000 0.000 0.197 83 E C 1.081 177.743 176.600 0.104 0.000 1.026 83 E CA 0.885 57.331 56.400 0.076 0.000 0.862 83 E CB 0.203 29.931 29.700 0.047 0.000 0.799 83 E HN 0.512 nan 8.360 nan 0.000 0.518 84 Q N -0.133 119.734 119.800 0.110 0.000 2.282 84 Q HA 0.209 4.549 4.340 0.000 0.000 0.206 84 Q C -0.153 175.995 176.000 0.247 0.000 0.878 84 Q CA 0.086 55.980 55.803 0.150 0.000 0.944 84 Q CB 0.592 29.384 28.738 0.090 0.000 1.100 84 Q HN 0.201 nan 8.270 nan 0.000 0.509 85 L N 2.665 124.011 121.223 0.205 0.000 2.301 85 L HA 0.469 4.809 4.340 0.000 0.000 0.278 85 L C -2.518 174.454 176.870 0.171 0.000 1.022 85 L CA -2.154 52.811 54.840 0.208 0.000 0.854 85 L CB 0.900 43.080 42.059 0.202 0.000 1.226 85 L HN -0.201 nan 8.230 nan 0.000 0.429 86 P HA 0.189 nan 4.420 nan 0.000 0.271 86 P C -0.830 176.520 177.300 0.083 0.000 1.218 86 P CA -0.311 62.831 63.100 0.069 0.000 0.780 86 P CB 0.881 32.523 31.700 -0.097 0.000 0.901 87 C N 1.268 120.640 119.300 0.119 0.000 2.889 87 C HA 0.423 4.883 4.460 0.000 0.000 0.307 87 C C -0.552 174.572 174.990 0.224 0.000 1.251 87 C CA -0.621 58.522 59.018 0.208 0.000 1.593 87 C CB 0.581 28.446 27.740 0.209 0.000 2.104 87 C HN 0.473 nan 8.230 nan 0.000 0.476 88 Y N 1.532 121.908 120.300 0.127 0.000 2.544 88 Y HA 0.210 4.760 4.550 0.000 0.000 0.330 88 Y C 1.094 177.079 175.900 0.142 0.000 1.136 88 Y CA 0.696 58.877 58.100 0.135 0.000 1.417 88 Y CB 0.279 38.779 38.460 0.066 0.000 1.229 88 Y HN 0.610 nan 8.280 nan 0.000 0.532 89 S N 3.114 118.980 115.700 0.277 0.000 2.499 89 S HA 0.579 5.049 4.470 0.000 0.000 0.279 89 S C -0.396 174.322 174.600 0.197 0.000 1.219 89 S CA -0.732 57.589 58.200 0.200 0.000 1.062 89 S CB 1.507 64.811 63.200 0.174 0.000 0.978 89 S HN 0.493 nan 8.310 nan 0.000 0.489 90 V N 1.397 121.390 119.914 0.132 0.000 3.160 90 V HA 1.005 5.125 4.120 0.000 0.000 0.310 90 V C -1.241 174.862 176.094 0.015 0.000 1.181 90 V CA -0.496 61.861 62.300 0.096 0.000 1.047 90 V CB 2.139 34.032 31.823 0.116 0.000 1.068 90 V HN 1.147 nan 8.190 nan 0.000 0.441 91 A N 2.978 125.786 122.820 -0.019 0.000 2.590 91 A HA 0.817 5.137 4.320 0.000 0.000 0.294 91 A C -1.285 176.211 177.584 -0.145 0.000 1.046 91 A CA -0.601 51.381 52.037 -0.092 0.000 0.684 91 A CB 1.563 20.463 19.000 -0.167 0.000 1.279 91 A HN 0.988 nan 8.150 nan 0.000 0.415 92 R N 1.202 121.576 120.500 -0.210 0.000 2.494 92 R HA 0.767 5.107 4.340 0.000 0.000 0.305 92 R C -1.696 174.409 176.300 -0.325 0.000 0.959 92 R CA -0.560 55.303 56.100 -0.396 0.000 0.864 92 R CB 0.954 30.994 30.300 -0.434 0.000 1.159 92 R HN 0.632 nan 8.270 nan 0.000 0.446 93 I N 6.377 126.734 120.570 -0.356 0.000 2.354 93 I HA 0.323 4.493 4.170 0.000 0.000 0.286 93 I C -2.128 173.849 176.117 -0.232 0.000 1.007 93 I CA -2.682 58.465 61.300 -0.255 0.000 1.167 93 I CB 2.148 40.012 38.000 -0.227 0.000 1.320 93 I HN 0.447 nan 8.210 nan 0.000 0.458 94 P HA 0.128 nan 4.420 nan 0.000 0.264 94 P C -0.849 176.403 177.300 -0.080 0.000 1.236 94 P CA 0.344 63.380 63.100 -0.108 0.000 0.811 94 P CB 0.156 31.807 31.700 -0.083 0.000 0.840 95 L N 5.728 126.935 121.223 -0.028 0.000 2.334 95 L HA 0.609 4.949 4.340 0.000 0.000 0.272 95 L C -1.991 175.001 176.870 0.203 0.000 1.020 95 L CA -2.640 52.214 54.840 0.024 0.000 0.812 95 L CB 1.651 43.654 42.059 -0.093 0.000 1.264 95 L HN 0.128 nan 8.230 nan 0.000 0.439 96 P HA 0.065 nan 4.420 nan 0.000 0.278 96 P C -0.867 176.577 177.300 0.241 0.000 1.238 96 P CA -0.478 62.763 63.100 0.234 0.000 0.794 96 P CB 0.948 32.773 31.700 0.208 0.000 0.955 97 N N 2.220 120.988 118.700 0.113 0.000 2.441 97 N HA 0.023 4.763 4.740 0.000 0.000 0.251 97 N C 0.687 176.182 175.510 -0.024 0.000 1.242 97 N CA 0.174 53.246 53.050 0.037 0.000 0.898 97 N CB 0.491 38.992 38.487 0.022 0.000 1.100 97 N HN 0.337 nan 8.380 nan 0.000 0.443 98 I N 1.352 121.848 120.570 -0.122 0.000 4.035 98 I HA 0.047 4.217 4.170 0.000 0.000 0.321 98 I C -0.149 175.899 176.117 -0.114 0.000 1.289 98 I CA -0.131 61.063 61.300 -0.175 0.000 1.236 98 I CB 0.032 37.791 38.000 -0.402 0.000 1.076 98 I HN 0.435 nan 8.210 nan 0.000 0.418 99 N N 2.162 120.812 118.700 -0.083 0.000 2.408 99 N HA 0.142 4.882 4.740 0.000 0.000 0.257 99 N C 0.159 175.649 175.510 -0.033 0.000 1.064 99 N CA 0.101 53.118 53.050 -0.056 0.000 0.952 99 N CB 0.692 39.152 38.487 -0.046 0.000 1.093 99 N HN 0.041 nan 8.380 nan 0.000 0.490 100 E N 0.658 120.840 120.200 -0.030 0.000 2.846 100 E HA 0.045 4.395 4.350 0.000 0.000 0.211 100 E C -0.975 175.615 176.600 -0.018 0.000 0.975 100 E CA -0.075 56.314 56.400 -0.018 0.000 1.211 100 E CB 0.341 30.032 29.700 -0.016 0.000 1.052 100 E HN 0.572 nan 8.360 nan 0.000 0.487 101 D N 2.543 122.930 120.400 -0.022 0.000 2.374 101 D HA 0.008 4.648 4.640 0.000 0.000 0.240 101 D C 1.588 177.880 176.300 -0.013 0.000 1.229 101 D CA -0.231 53.757 54.000 -0.020 0.000 0.895 101 D CB 1.796 42.580 40.800 -0.027 0.000 1.046 101 D HN -0.063 nan 8.370 nan 0.000 0.498 102 L N 4.002 125.220 121.223 -0.010 0.000 2.229 102 L HA -0.377 3.963 4.340 0.000 0.000 0.250 102 L C 2.094 178.962 176.870 -0.004 0.000 1.110 102 L CA 2.640 57.476 54.840 -0.006 0.000 0.838 102 L CB -1.462 40.594 42.059 -0.005 0.000 0.962 102 L HN 0.612 nan 8.230 nan 0.000 0.437 103 T N -2.155 112.397 114.554 -0.003 0.000 3.309 103 T HA 0.200 4.550 4.350 0.000 0.000 0.182 103 T C 0.695 175.396 174.700 0.002 0.000 0.697 103 T CA 0.206 62.306 62.100 0.000 0.000 2.501 103 T CB -0.791 68.078 68.868 0.001 0.000 2.296 103 T HN 0.478 nan 8.240 nan 0.000 0.349 104 C N 0.376 119.678 119.300 0.003 0.000 2.454 104 C HA 0.832 5.292 4.460 0.000 0.000 0.336 104 C C 1.882 176.873 174.990 0.000 0.000 1.189 104 C CA 0.227 59.248 59.018 0.005 0.000 1.877 104 C CB 0.386 28.132 27.740 0.010 0.000 2.348 104 C HN 1.249 nan 8.230 nan 0.000 0.508 105 G N 2.454 111.254 108.800 -0.001 0.000 2.383 105 G HA2 -0.248 3.712 3.960 0.000 0.000 0.229 105 G HA3 -0.248 3.712 3.960 0.000 0.000 0.229 105 G C -0.077 174.816 174.900 -0.012 0.000 1.089 105 G CA 0.233 45.330 45.100 -0.007 0.000 0.640 105 G HN 0.819 nan 8.290 nan 0.000 0.510 106 N N 1.978 120.670 118.700 -0.013 0.000 2.605 106 N HA 0.488 5.228 4.740 0.000 0.000 0.258 106 N C -0.495 174.999 175.510 -0.026 0.000 1.156 106 N CA -0.064 52.974 53.050 -0.020 0.000 1.008 106 N CB 0.488 38.962 38.487 -0.020 0.000 1.354 106 N HN 0.276 nan 8.380 nan 0.000 0.509 107 I N 2.093 122.645 120.570 -0.029 0.000 2.569 107 I HA 0.432 4.602 4.170 0.000 0.000 0.296 107 I C -0.231 175.853 176.117 -0.055 0.000 1.028 107 I CA -0.743 60.535 61.300 -0.036 0.000 1.082 107 I CB 1.706 39.695 38.000 -0.019 0.000 1.264 107 I HN 0.271 nan 8.210 nan 0.000 0.429 108 L N 5.733 126.903 121.223 -0.087 0.000 2.409 108 L HA 0.593 4.933 4.340 0.000 0.000 0.272 108 L C -0.461 176.305 176.870 -0.174 0.000 0.980 108 L CA -0.327 54.432 54.840 -0.136 0.000 0.826 108 L CB 2.098 44.043 42.059 -0.190 0.000 1.268 108 L HN 0.418 nan 8.230 nan 0.000 0.407 109 M N 1.040 120.557 119.600 -0.138 0.000 2.602 109 M HA 0.353 4.833 4.480 0.000 0.000 0.312 109 M C -1.230 175.021 176.300 -0.081 0.000 1.181 109 M CA -0.460 54.782 55.300 -0.098 0.000 0.910 109 M CB 2.425 35.035 32.600 0.017 0.000 1.723 109 M HN 0.462 nan 8.290 nan 0.000 0.459 110 W N 1.972 123.302 121.300 0.049 0.000 2.446 110 W HA 0.176 4.836 4.660 0.000 0.000 0.316 110 W C 0.393 176.947 176.519 0.059 0.000 1.376 110 W CA 0.002 57.379 57.345 0.054 0.000 1.300 110 W CB 0.294 29.785 29.460 0.051 0.000 1.351 110 W HN 0.517 nan 8.180 nan 0.000 0.530 111 E N 3.345 123.780 120.200 0.392 0.000 2.151 111 E HA 0.539 4.889 4.350 0.000 0.000 0.275 111 E C -0.593 176.132 176.600 0.208 0.000 0.936 111 E CA -0.692 55.851 56.400 0.238 0.000 0.777 111 E CB 1.055 30.851 29.700 0.160 0.000 1.108 111 E HN 0.463 nan 8.360 nan 0.000 0.401 112 A N 3.615 126.533 122.820 0.163 0.000 2.363 112 A HA 0.360 4.680 4.320 0.000 0.000 0.270 112 A C 0.331 177.981 177.584 0.111 0.000 1.121 112 A CA -0.443 51.671 52.037 0.129 0.000 0.800 112 A CB 1.149 20.231 19.000 0.136 0.000 1.052 112 A HN 0.569 nan 8.150 nan 0.000 0.493 113 V N 1.494 121.461 119.914 0.088 0.000 3.137 113 V HA 0.197 4.317 4.120 0.000 0.000 0.236 113 V C 0.847 176.975 176.094 0.057 0.000 1.260 113 V CA 1.303 63.639 62.300 0.061 0.000 1.244 113 V CB 0.363 32.199 31.823 0.022 0.000 1.016 113 V HN 0.829 nan 8.190 nan 0.000 0.477 114 T N 0.002 114.591 114.554 0.057 0.000 2.900 114 T HA 0.694 5.044 4.350 0.000 0.000 0.303 114 T C -1.814 172.929 174.700 0.071 0.000 1.142 114 T CA -0.219 61.912 62.100 0.051 0.000 1.007 114 T CB 2.623 71.501 68.868 0.015 0.000 1.156 114 T HN 0.019 nan 8.240 nan 0.000 0.490 115 V N 2.899 122.849 119.914 0.061 0.000 2.851 115 V HA 0.669 4.789 4.120 0.000 0.000 0.307 115 V C -1.749 174.337 176.094 -0.012 0.000 1.129 115 V CA -0.705 61.630 62.300 0.059 0.000 0.932 115 V CB 2.032 33.929 31.823 0.123 0.000 1.024 115 V HN 0.795 nan 8.190 nan 0.000 0.426 116 K N 3.521 123.913 120.400 -0.013 0.000 2.270 116 K HA 0.780 5.100 4.320 0.000 0.000 0.255 116 K C -0.740 175.786 176.600 -0.123 0.000 0.936 116 K CA -0.508 55.741 56.287 -0.062 0.000 0.809 116 K CB 2.151 34.652 32.500 0.001 0.000 1.131 116 K HN 0.908 nan 8.250 nan 0.000 0.427 117 T N -0.503 113.876 114.554 -0.291 0.000 2.843 117 T HA 0.522 4.872 4.350 0.000 0.000 0.302 117 T C -1.487 172.983 174.700 -0.383 0.000 1.232 117 T CA -0.676 61.152 62.100 -0.453 0.000 1.009 117 T CB 2.307 70.528 68.868 -1.078 0.000 1.254 117 T HN 0.688 nan 8.240 nan 0.000 0.504 118 E N 0.650 120.641 120.200 -0.349 0.000 2.388 118 E HA 0.521 4.871 4.350 0.000 0.000 0.281 118 E C -1.724 174.767 176.600 -0.181 0.000 1.046 118 E CA -0.850 55.391 56.400 -0.265 0.000 0.825 118 E CB 2.290 31.810 29.700 -0.300 0.000 1.243 118 E HN 0.628 nan 8.360 nan 0.000 0.438 119 V N 3.694 123.524 119.914 -0.140 0.000 2.546 119 V HA 0.279 4.399 4.120 0.000 0.000 0.284 119 V C 0.041 176.103 176.094 -0.053 0.000 1.050 119 V CA -0.213 62.046 62.300 -0.069 0.000 0.981 119 V CB 0.854 32.635 31.823 -0.071 0.000 0.990 119 V HN 0.466 nan 8.190 nan 0.000 0.474 120 I N 3.616 124.183 120.570 -0.006 0.000 2.396 120 I HA 0.584 4.754 4.170 0.000 0.000 0.292 120 I C 1.031 177.142 176.117 -0.010 0.000 0.999 120 I CA 0.593 61.881 61.300 -0.020 0.000 1.310 120 I CB 1.104 39.096 38.000 -0.014 0.000 1.404 120 I HN 0.845 nan 8.210 nan 0.000 0.496 121 G N 4.007 112.789 108.800 -0.030 0.000 2.289 121 G HA2 -0.194 3.766 3.960 0.000 0.000 0.280 121 G HA3 -0.194 3.766 3.960 0.000 0.000 0.280 121 G C 0.756 175.645 174.900 -0.019 0.000 1.089 121 G CA 0.389 45.476 45.100 -0.021 0.000 0.939 121 G HN 0.866 nan 8.290 nan 0.000 0.499 122 V N -0.254 119.639 119.914 -0.036 0.000 2.490 122 V HA -0.141 3.979 4.120 0.000 0.000 0.250 122 V C 2.783 178.853 176.094 -0.041 0.000 1.061 122 V CA 3.465 65.741 62.300 -0.041 0.000 1.064 122 V CB -0.687 31.094 31.823 -0.071 0.000 0.670 122 V HN 1.177 nan 8.190 nan 0.000 0.461 123 T N -1.055 113.475 114.554 -0.041 0.000 2.788 123 T HA -0.081 4.269 4.350 0.000 0.000 0.268 123 T C 2.122 176.804 174.700 -0.031 0.000 1.044 123 T CA 1.589 63.667 62.100 -0.037 0.000 1.139 123 T CB -1.017 67.833 68.868 -0.031 0.000 0.867 123 T HN 0.947 nan 8.240 nan 0.000 0.454 124 A N 2.658 125.464 122.820 -0.023 0.000 1.971 124 A HA -0.149 4.171 4.320 0.000 0.000 0.222 124 A C 2.401 179.958 177.584 -0.045 0.000 1.182 124 A CA 2.118 54.142 52.037 -0.021 0.000 0.649 124 A CB -1.089 17.909 19.000 -0.005 0.000 0.818 124 A HN 0.667 nan 8.150 nan 0.000 0.458 125 M N -0.771 118.800 119.600 -0.049 0.000 2.706 125 M HA 0.007 4.487 4.480 0.000 0.000 0.251 125 M C 1.377 177.618 176.300 -0.097 0.000 1.070 125 M CA 0.671 55.922 55.300 -0.081 0.000 1.073 125 M CB -0.538 32.026 32.600 -0.059 0.000 1.449 125 M HN 0.350 nan 8.290 nan 0.000 0.531 126 L N -0.205 120.976 121.223 -0.070 0.000 2.341 126 L HA -0.042 4.298 4.340 0.000 0.000 0.214 126 L C 1.155 177.988 176.870 -0.061 0.000 1.115 126 L CA 0.321 55.130 54.840 -0.052 0.000 0.820 126 L CB -0.494 41.553 42.059 -0.021 0.000 0.944 126 L HN 0.368 nan 8.230 nan 0.000 0.452 127 N N 1.268 119.896 118.700 -0.119 0.000 2.429 127 N HA -0.070 4.670 4.740 0.000 0.000 0.298 127 N C 0.596 175.870 175.510 -0.393 0.000 1.256 127 N CA -0.126 52.735 53.050 -0.315 0.000 1.090 127 N CB 0.099 38.360 38.487 -0.378 0.000 1.477 127 N HN 0.290 nan 8.380 nan 0.000 0.491 128 L N 3.234 124.359 121.223 -0.162 0.000 2.682 128 L HA 0.022 4.362 4.340 0.000 0.000 0.240 128 L C 0.913 177.760 176.870 -0.039 0.000 1.178 128 L CA 0.163 54.940 54.840 -0.105 0.000 0.970 128 L CB -0.652 41.398 42.059 -0.015 0.000 1.179 128 L HN 0.736 nan 8.230 nan 0.000 0.435 129 H N -3.569 115.493 119.070 -0.013 0.000 3.230 129 H HA 0.226 4.782 4.556 0.000 0.000 0.259 129 H C 0.991 176.338 175.328 0.031 0.000 1.195 129 H CA 0.248 56.300 56.048 0.007 0.000 1.112 129 H CB 0.078 29.840 29.762 -0.000 0.000 1.638 129 H HN 0.223 nan 8.280 nan 0.000 0.624 130 S N 0.685 116.294 115.700 -0.152 0.000 2.713 130 S HA 0.246 4.716 4.470 0.000 0.000 0.213 130 S C 2.122 176.789 174.600 0.113 0.000 1.176 130 S CA 0.191 58.408 58.200 0.029 0.000 1.256 130 S CB -0.626 62.579 63.200 0.009 0.000 0.951 130 S HN 0.261 nan 8.310 nan 0.000 0.506 131 G N 1.809 110.726 108.800 0.194 0.000 2.605 131 G HA2 -0.096 3.864 3.960 0.000 0.000 0.222 131 G HA3 -0.096 3.864 3.960 0.000 0.000 0.222 131 G C 0.725 175.790 174.900 0.274 0.000 1.092 131 G CA 1.259 46.486 45.100 0.211 0.000 0.730 131 G HN 1.128 nan 8.290 nan 0.000 0.588 132 T N -0.623 114.102 114.554 0.286 0.000 2.720 132 T HA 0.055 4.405 4.350 0.000 0.000 0.255 132 T C 0.326 175.107 174.700 0.135 0.000 1.021 132 T CA 0.436 62.643 62.100 0.178 0.000 1.145 132 T CB 0.578 69.461 68.868 0.024 0.000 1.036 132 T HN 0.636 nan 8.240 nan 0.000 0.479 133 Q N 1.692 121.572 119.800 0.134 0.000 2.318 133 Q HA 0.278 4.618 4.340 0.000 0.000 0.222 133 Q C 0.043 176.072 176.000 0.048 0.000 1.003 133 Q CA -0.928 54.923 55.803 0.080 0.000 0.936 133 Q CB 0.691 29.475 28.738 0.077 0.000 1.204 133 Q HN 0.712 nan 8.270 nan 0.000 0.524 134 K N 0.682 121.101 120.400 0.031 0.000 2.249 134 K HA 0.103 4.423 4.320 0.000 0.000 0.280 134 K C 0.356 176.975 176.600 0.032 0.000 1.033 134 K CA 0.037 56.330 56.287 0.010 0.000 0.946 134 K CB 0.883 33.376 32.500 -0.012 0.000 1.005 134 K HN 0.767 nan 8.250 nan 0.000 0.469 135 T N 3.460 118.039 114.554 0.041 0.000 2.708 135 T HA -0.130 4.220 4.350 0.000 0.000 0.266 135 T C 0.134 174.971 174.700 0.228 0.000 1.037 135 T CA 1.318 63.500 62.100 0.137 0.000 1.146 135 T CB -0.342 68.662 68.868 0.226 0.000 0.865 135 T HN 0.823 nan 8.240 nan 0.000 0.435 136 H N -2.172 116.903 119.070 0.008 0.000 2.938 136 H HA 0.199 4.755 4.556 0.000 0.000 0.273 136 H C 0.114 175.447 175.328 0.008 0.000 1.380 136 H CA -0.218 55.834 56.048 0.007 0.000 1.314 136 H CB 0.371 30.136 29.762 0.005 0.000 1.880 136 H HN -0.146 nan 8.280 nan 0.000 0.489 137 E N 1.346 121.490 120.200 -0.094 0.000 3.395 137 E HA -0.351 3.999 4.350 0.000 0.000 0.197 137 E C 0.399 176.886 176.600 -0.187 0.000 1.055 137 E CA 3.264 59.600 56.400 -0.106 0.000 1.919 137 E CB -1.148 28.554 29.700 0.003 0.000 1.792 137 E HN 0.874 nan 8.360 nan 0.000 0.325 138 N N -0.975 117.545 118.700 -0.301 0.000 2.232 138 N HA 0.361 5.101 4.740 0.000 0.000 0.240 138 N C 0.257 175.631 175.510 -0.227 0.000 1.307 138 N CA 0.479 53.417 53.050 -0.185 0.000 0.859 138 N CB 0.654 39.081 38.487 -0.101 0.000 1.260 138 N HN 0.303 nan 8.380 nan 0.000 0.501 139 G N -0.034 108.487 108.800 -0.465 0.000 2.667 139 G HA2 0.530 4.490 3.960 0.000 0.000 0.250 139 G HA3 0.530 4.490 3.960 0.000 0.000 0.250 139 G C 0.393 175.215 174.900 -0.130 0.000 1.212 139 G CA -0.054 44.844 45.100 -0.336 0.000 0.874 139 G HN 0.345 nan 8.290 nan 0.000 0.561 140 A N -0.382 122.419 122.820 -0.032 0.000 2.267 140 A HA 0.694 5.014 4.320 0.000 0.000 0.276 140 A C 1.169 178.755 177.584 0.004 0.000 1.336 140 A CA 0.314 52.350 52.037 -0.002 0.000 0.815 140 A CB -0.459 18.552 19.000 0.019 0.000 1.256 140 A HN 1.473 nan 8.150 nan 0.000 0.512 141 G N -0.744 108.060 108.800 0.006 0.000 2.483 141 G HA2 0.421 4.381 3.960 0.000 0.000 0.248 141 G HA3 0.421 4.381 3.960 0.000 0.000 0.248 141 G C 0.005 174.896 174.900 -0.015 0.000 1.248 141 G CA -0.424 44.673 45.100 -0.005 0.000 0.838 141 G HN 0.754 nan 8.290 nan 0.000 0.566 142 K N 3.287 123.686 120.400 -0.002 0.000 2.378 142 K HA 0.148 4.468 4.320 0.000 0.000 0.288 142 K C -1.687 174.874 176.600 -0.066 0.000 1.057 142 K CA -1.184 55.100 56.287 -0.005 0.000 0.971 142 K CB 0.677 33.189 32.500 0.020 0.000 0.975 142 K HN 0.288 nan 8.250 nan 0.000 0.475 143 P HA 0.030 nan 4.420 nan 0.000 0.277 143 P C -0.053 177.168 177.300 -0.132 0.000 1.276 143 P CA -0.249 62.770 63.100 -0.135 0.000 0.788 143 P CB 0.635 32.283 31.700 -0.086 0.000 1.114 144 I N 0.722 121.194 120.570 -0.163 0.000 2.648 144 I HA 0.030 4.200 4.170 0.000 0.000 0.284 144 I C 1.224 177.331 176.117 -0.016 0.000 1.153 144 I CA 0.711 61.957 61.300 -0.090 0.000 1.426 144 I CB -0.039 37.919 38.000 -0.069 0.000 1.381 144 I HN 0.477 nan 8.210 nan 0.000 0.571 145 Q N 4.732 124.547 119.800 0.025 0.000 2.816 145 Q HA 0.669 5.009 4.340 0.000 0.000 0.351 145 Q C -0.176 175.869 176.000 0.075 0.000 0.761 145 Q CA -0.733 55.096 55.803 0.043 0.000 0.852 145 Q CB 1.496 30.248 28.738 0.023 0.000 1.280 145 Q HN 0.789 nan 8.270 nan 0.000 0.513 146 G N 0.484 109.325 108.800 0.068 0.000 2.760 146 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 146 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 146 G C -0.524 174.443 174.900 0.113 0.000 1.359 146 G CA -0.346 44.807 45.100 0.089 0.000 0.861 146 G HN 0.843 nan 8.290 nan 0.000 0.541 147 S N 0.537 116.320 115.700 0.138 0.000 2.558 147 S HA 0.340 4.810 4.470 0.000 0.000 0.297 147 S C 0.612 175.271 174.600 0.098 0.000 1.283 147 S CA 1.254 59.505 58.200 0.084 0.000 1.044 147 S CB 0.304 63.626 63.200 0.203 0.000 0.789 147 S HN 1.827 nan 8.310 nan 0.000 0.500 148 N N 0.001 118.667 118.700 -0.056 0.000 2.710 148 N HA 0.667 5.407 4.740 0.000 0.000 0.257 148 N C -1.549 173.951 175.510 -0.016 0.000 1.327 148 N CA -0.981 52.054 53.050 -0.025 0.000 0.861 148 N CB 0.842 39.353 38.487 0.040 0.000 1.532 148 N HN 0.528 nan 8.380 nan 0.000 0.499 149 F N 0.470 120.219 119.950 -0.336 0.000 2.639 149 F HA 0.466 4.993 4.527 0.000 0.000 0.326 149 F C -1.969 173.606 175.800 -0.375 0.000 1.150 149 F CA -0.336 57.550 58.000 -0.190 0.000 1.057 149 F CB 1.302 40.332 39.000 0.050 0.000 1.300 149 F HN 0.600 nan 8.300 nan 0.000 0.486 150 H N 6.454 125.269 119.070 -0.426 0.000 2.600 150 H HA 0.641 5.197 4.556 0.000 0.000 0.357 150 H C -1.585 173.407 175.328 -0.560 0.000 1.106 150 H CA -0.567 55.278 56.048 -0.338 0.000 1.193 150 H CB 2.577 32.291 29.762 -0.081 0.000 1.594 150 H HN 0.725 nan 8.280 nan 0.000 0.526 151 F N 3.511 123.237 119.950 -0.373 0.000 2.741 151 F HA 0.581 5.108 4.527 0.000 0.000 0.313 151 F C -2.263 173.697 175.800 0.267 0.000 1.153 151 F CA -1.200 56.684 58.000 -0.194 0.000 0.931 151 F CB 1.810 40.547 39.000 -0.439 0.000 1.335 151 F HN 0.487 nan 8.300 nan 0.000 0.460 152 F N 1.134 120.248 119.950 -1.394 0.000 2.878 152 F HA 0.875 5.402 4.527 -0.000 0.000 0.322 152 F C -1.958 173.448 175.800 -0.657 0.000 1.154 152 F CA -0.669 56.884 58.000 -0.745 0.000 0.896 152 F CB 0.764 39.724 39.000 -0.067 0.000 1.313 152 F HN 1.208 nan 8.300 nan 0.000 0.451 153 A N 1.257 124.203 122.820 0.209 0.000 2.605 153 A HA 0.776 5.096 4.320 0.000 0.000 0.294 153 A C -2.411 175.456 177.584 0.472 0.000 1.062 153 A CA -0.632 51.536 52.037 0.218 0.000 0.682 153 A CB 1.619 20.738 19.000 0.198 0.000 1.278 153 A HN 1.505 nan 8.150 nan 0.000 0.410 154 V N 0.647 120.808 119.914 0.410 0.000 2.623 154 V HA 0.868 4.988 4.120 0.000 0.000 0.304 154 V C 0.406 176.650 176.094 0.249 0.000 1.054 154 V CA 0.449 62.959 62.300 0.349 0.000 0.882 154 V CB 1.872 33.943 31.823 0.414 0.000 1.002 154 V HN 1.842 nan 8.190 nan 0.000 0.424 155 G N 2.193 111.125 108.800 0.221 0.000 2.623 155 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 155 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 155 G C 0.327 175.360 174.900 0.223 0.000 1.437 155 G CA 0.092 45.296 45.100 0.174 0.000 0.798 155 G HN 0.932 nan 8.290 nan 0.000 0.488 156 G N -1.104 107.797 108.800 0.168 0.000 3.181 156 G HA2 0.472 4.432 3.960 0.000 0.000 0.219 156 G HA3 0.472 4.432 3.960 0.000 0.000 0.219 156 G C 0.246 175.225 174.900 0.133 0.000 1.182 156 G CA 0.315 45.546 45.100 0.219 0.000 0.791 156 G HN 0.634 nan 8.290 nan 0.000 0.537 157 E N -0.888 119.196 120.200 -0.194 0.000 2.445 157 E HA 0.303 4.653 4.350 0.000 0.000 0.279 157 E C -3.031 172.945 176.600 -1.040 0.000 1.018 157 E CA -2.166 53.852 56.400 -0.636 0.000 0.816 157 E CB 1.406 30.936 29.700 -0.283 0.000 1.356 157 E HN -0.143 nan 8.360 nan 0.000 0.462 158 P HA 0.037 nan 4.420 nan 0.000 0.272 158 P C -0.934 176.166 177.300 -0.334 0.000 1.240 158 P CA -0.515 62.205 63.100 -0.634 0.000 0.791 158 P CB 0.400 31.869 31.700 -0.386 0.000 0.978 159 L N 1.745 122.836 121.223 -0.220 0.000 2.361 159 L HA 0.166 4.506 4.340 0.000 0.000 0.278 159 L C -0.040 176.679 176.870 -0.252 0.000 1.113 159 L CA 0.297 55.035 54.840 -0.171 0.000 0.849 159 L CB -0.430 41.575 42.059 -0.090 0.000 1.155 159 L HN 0.293 nan 8.230 nan 0.000 0.452 160 E N 5.674 125.750 120.200 -0.206 0.000 2.313 160 E HA 0.381 4.731 4.350 0.000 0.000 0.276 160 E C -0.650 175.807 176.600 -0.238 0.000 1.031 160 E CA -0.264 56.010 56.400 -0.211 0.000 0.857 160 E CB 1.097 30.717 29.700 -0.133 0.000 1.040 160 E HN 0.603 nan 8.360 nan 0.000 0.408 161 L N 1.606 122.674 121.223 -0.259 0.000 2.267 161 L HA 0.544 4.884 4.340 0.000 0.000 0.264 161 L C -0.471 176.399 176.870 0.001 0.000 1.021 161 L CA -1.177 53.545 54.840 -0.196 0.000 0.861 161 L CB 1.357 43.203 42.059 -0.356 0.000 1.443 161 L HN 0.428 nan 8.230 nan 0.000 0.475 162 Q N -0.054 119.839 119.800 0.155 0.000 2.313 162 Q HA 0.510 4.850 4.340 0.000 0.000 0.255 162 Q C -1.160 174.968 176.000 0.214 0.000 0.944 162 Q CA -0.244 55.669 55.803 0.183 0.000 0.881 162 Q CB 1.766 30.537 28.738 0.055 0.000 1.375 162 Q HN 0.695 nan 8.270 nan 0.000 0.422 163 G N 1.218 110.077 108.800 0.098 0.000 2.451 163 G HA2 0.766 4.726 3.960 0.000 0.000 0.303 163 G HA3 0.766 4.726 3.960 0.000 0.000 0.303 163 G C -1.204 173.507 174.900 -0.315 0.000 1.166 163 G CA -0.499 44.255 45.100 -0.577 0.000 0.884 163 G HN 0.701 nan 8.290 nan 0.000 0.514 164 V N 0.991 120.668 119.914 -0.396 0.000 3.036 164 V HA 0.552 4.672 4.120 0.000 0.000 0.288 164 V C -0.954 175.001 176.094 -0.231 0.000 1.407 164 V CA -0.567 61.611 62.300 -0.204 0.000 0.983 164 V CB 1.920 33.675 31.823 -0.113 0.000 1.128 164 V HN 1.136 nan 8.190 nan 0.000 0.439 165 L N 2.604 123.744 121.223 -0.138 0.000 2.600 165 L HA 1.115 5.455 4.340 0.000 0.000 0.257 165 L C -0.450 176.430 176.870 0.017 0.000 1.048 165 L CA -0.764 54.026 54.840 -0.083 0.000 0.869 165 L CB 1.993 43.992 42.059 -0.101 0.000 1.482 165 L HN 0.782 nan 8.230 nan 0.000 0.408 166 A N 1.362 124.213 122.820 0.053 0.000 2.301 166 A HA 0.652 4.972 4.320 0.000 0.000 0.312 166 A C 0.109 177.804 177.584 0.185 0.000 1.182 166 A CA -0.058 52.049 52.037 0.117 0.000 0.826 166 A CB 0.263 19.330 19.000 0.112 0.000 1.134 166 A HN 1.181 nan 8.150 nan 0.000 0.501 167 N N 0.530 119.375 118.700 0.242 0.000 2.525 167 N HA -0.235 4.505 4.740 0.000 0.000 0.283 167 N C -0.008 175.591 175.510 0.148 0.000 1.259 167 N CA 1.217 54.404 53.050 0.229 0.000 0.689 167 N CB -1.428 37.301 38.487 0.405 0.000 0.899 167 N HN 0.955 nan 8.380 nan 0.000 0.541 168 Y N 1.099 121.430 120.300 0.051 0.000 2.403 168 Y HA 0.076 4.626 4.550 0.000 0.000 0.291 168 Y C 1.696 177.642 175.900 0.076 0.000 1.143 168 Y CA 1.078 59.206 58.100 0.048 0.000 1.257 168 Y CB -0.359 38.110 38.460 0.015 0.000 0.984 168 Y HN 0.360 nan 8.280 nan 0.000 0.550 169 R N 0.662 120.780 120.500 -0.637 0.000 2.346 169 R HA 0.069 4.409 4.340 0.000 0.000 0.199 169 R C 0.141 176.358 176.300 -0.139 0.000 1.015 169 R CA 0.484 56.328 56.100 -0.427 0.000 1.058 169 R CB -0.694 29.311 30.300 -0.492 0.000 0.921 169 R HN 0.164 nan 8.270 nan 0.000 0.475 170 T N 1.743 116.271 114.554 -0.042 0.000 2.901 170 T HA 0.097 4.447 4.350 0.000 0.000 0.301 170 T C 0.109 174.692 174.700 -0.194 0.000 1.012 170 T CA -0.025 61.996 62.100 -0.130 0.000 1.135 170 T CB 0.742 69.518 68.868 -0.154 0.000 0.936 170 T HN 0.090 nan 8.240 nan 0.000 0.539 171 K N 3.164 123.385 120.400 -0.299 0.000 2.267 171 K HA 0.251 4.571 4.320 0.000 0.000 0.282 171 K C -1.003 175.385 176.600 -0.353 0.000 1.078 171 K CA -0.356 55.812 56.287 -0.198 0.000 0.903 171 K CB 0.557 32.981 32.500 -0.126 0.000 1.111 171 K HN 0.544 nan 8.250 nan 0.000 0.475 172 Y N 3.143 123.442 120.300 -0.002 0.000 2.383 172 Y HA 0.170 4.720 4.550 0.000 0.000 0.344 172 Y C -1.885 174.021 175.900 0.009 0.000 0.986 172 Y CA -2.426 55.678 58.100 0.007 0.000 1.175 172 Y CB 0.429 38.896 38.460 0.012 0.000 1.152 172 Y HN 0.479 nan 8.280 nan 0.000 0.511 173 P HA -0.176 nan 4.420 nan 0.000 0.261 173 P C 0.523 177.872 177.300 0.080 0.000 1.158 173 P CA 0.841 63.981 63.100 0.068 0.000 0.758 173 P CB 0.764 32.508 31.700 0.074 0.000 0.763 174 A N 4.685 127.533 122.820 0.047 0.000 1.906 174 A HA -0.323 3.997 4.320 0.000 0.000 0.222 174 A C 1.830 179.429 177.584 0.024 0.000 1.282 174 A CA 1.838 53.895 52.037 0.034 0.000 0.675 174 A CB -1.043 17.968 19.000 0.019 0.000 0.838 174 A HN 0.611 nan 8.150 nan 0.000 0.469 175 Q N -0.039 119.772 119.800 0.019 0.000 2.482 175 Q HA -0.013 4.327 4.340 0.000 0.000 0.209 175 Q C 0.714 176.699 176.000 -0.026 0.000 0.961 175 Q CA 0.916 56.716 55.803 -0.005 0.000 0.945 175 Q CB -0.617 28.120 28.738 -0.002 0.000 1.012 175 Q HN 0.852 nan 8.270 nan 0.000 0.515 176 T N -1.971 112.590 114.554 0.012 0.000 2.897 176 T HA 0.388 4.738 4.350 0.000 0.000 0.294 176 T C 0.229 174.898 174.700 -0.051 0.000 1.004 176 T CA -0.608 61.495 62.100 0.004 0.000 1.106 176 T CB 1.568 70.509 68.868 0.122 0.000 0.949 176 T HN -0.181 nan 8.240 nan 0.000 0.520 177 V N 4.681 124.493 119.914 -0.170 0.000 2.383 177 V HA 0.602 4.722 4.120 0.000 0.000 0.275 177 V C 0.857 177.024 176.094 0.120 0.000 1.036 177 V CA -0.503 61.687 62.300 -0.184 0.000 0.889 177 V CB 0.666 32.075 31.823 -0.691 0.000 0.985 177 V HN 1.288 nan 8.190 nan 0.000 0.459 178 T N 3.306 117.962 114.554 0.170 0.000 2.887 178 T HA 0.643 4.993 4.350 0.000 0.000 0.292 178 T C -3.077 171.698 174.700 0.125 0.000 1.087 178 T CA -2.264 59.906 62.100 0.117 0.000 1.009 178 T CB 2.212 70.836 68.868 -0.408 0.000 1.203 178 T HN 0.426 nan 8.240 nan 0.000 0.518 179 P HA 0.198 nan 4.420 nan 0.000 0.267 179 P C -0.771 176.357 177.300 -0.287 0.000 1.205 179 P CA -0.264 62.493 63.100 -0.572 0.000 0.765 179 P CB 0.423 31.261 31.700 -1.436 0.000 0.828 180 K N 3.301 123.689 120.400 -0.019 0.000 2.201 180 K HA 0.172 4.492 4.320 0.000 0.000 0.278 180 K C 0.551 177.241 176.600 0.150 0.000 1.027 180 K CA -0.348 55.982 56.287 0.072 0.000 0.909 180 K CB 0.113 32.678 32.500 0.108 0.000 1.062 180 K HN 0.539 nan 8.250 nan 0.000 0.465 181 N N 0.593 119.363 118.700 0.117 0.000 2.771 181 N HA -0.185 4.555 4.740 0.000 0.000 0.249 181 N C -0.507 175.116 175.510 0.189 0.000 1.069 181 N CA 0.368 53.498 53.050 0.134 0.000 0.688 181 N CB -0.464 38.090 38.487 0.112 0.000 0.928 181 N HN 0.717 nan 8.380 nan 0.000 0.551 182 A N 0.752 123.672 122.820 0.167 0.000 2.475 182 A HA 0.495 4.815 4.320 0.000 0.000 0.239 182 A C 1.049 178.751 177.584 0.198 0.000 1.087 182 A CA 1.289 53.452 52.037 0.211 0.000 0.779 182 A CB 0.484 19.612 19.000 0.213 0.000 1.036 182 A HN 0.617 nan 8.150 nan 0.000 0.506 183 T N -3.726 110.844 114.554 0.026 0.000 2.711 183 T HA 0.376 4.726 4.350 0.000 0.000 0.302 183 T C 0.673 174.736 174.700 -1.063 0.000 1.373 183 T CA 0.051 61.936 62.100 -0.359 0.000 1.000 183 T CB 0.095 68.840 68.868 -0.205 0.000 1.483 183 T HN 1.010 nan 8.240 nan 0.000 0.499 184 V N 0.542 119.805 119.914 -1.086 0.000 2.490 184 V HA -0.048 4.072 4.120 0.000 0.000 0.250 184 V C 2.075 177.907 176.094 -0.437 0.000 1.061 184 V CA 2.212 63.967 62.300 -0.908 0.000 1.064 184 V CB -1.254 30.305 31.823 -0.441 0.000 0.670 184 V HN 0.886 nan 8.190 nan 0.000 0.461 185 D N 0.433 120.647 120.400 -0.310 0.000 2.310 185 D HA -0.072 4.568 4.640 0.000 0.000 0.212 185 D C 2.242 178.462 176.300 -0.132 0.000 0.965 185 D CA 1.137 55.028 54.000 -0.181 0.000 0.879 185 D CB -0.221 40.485 40.800 -0.157 0.000 0.921 185 D HN 0.388 nan 8.370 nan 0.000 0.510 186 S N 0.260 115.890 115.700 -0.117 0.000 2.474 186 S HA -0.109 4.362 4.470 0.000 0.000 0.235 186 S C 1.697 176.292 174.600 -0.008 0.000 0.997 186 S CA 0.466 58.685 58.200 0.031 0.000 0.949 186 S CB -0.067 63.228 63.200 0.158 0.000 0.766 186 S HN 0.348 nan 8.310 nan 0.000 0.517 187 Q N 0.549 120.323 119.800 -0.044 0.000 2.364 187 Q HA -0.083 4.257 4.340 0.000 0.000 0.207 187 Q C 1.275 177.259 176.000 -0.026 0.000 0.970 187 Q CA 0.729 56.530 55.803 -0.003 0.000 0.888 187 Q CB 0.061 28.808 28.738 0.015 0.000 0.951 187 Q HN 0.787 nan 8.270 nan 0.000 0.469 188 Q N -1.977 117.795 119.800 -0.047 0.000 3.224 188 Q HA 0.331 4.671 4.340 0.000 0.000 0.357 188 Q C -0.299 175.671 176.000 -0.050 0.000 0.848 188 Q CA -0.869 54.907 55.803 -0.046 0.000 0.841 188 Q CB 0.496 29.206 28.738 -0.048 0.000 1.776 188 Q HN -0.098 nan 8.270 nan 0.000 0.406 189 M N 2.596 122.165 119.600 -0.052 0.000 2.429 189 M HA 0.195 4.675 4.480 0.000 0.000 0.334 189 M C -0.978 175.271 176.300 -0.086 0.000 1.560 189 M CA 0.581 55.847 55.300 -0.057 0.000 1.291 189 M CB -1.131 31.441 32.600 -0.046 0.000 1.754 189 M HN 0.686 nan 8.290 nan 0.000 0.456 190 N N 2.346 120.983 118.700 -0.106 0.000 2.707 190 N HA 0.153 4.893 4.740 0.000 0.000 0.235 190 N C 0.663 176.017 175.510 -0.261 0.000 1.028 190 N CA -0.230 52.691 53.050 -0.215 0.000 0.906 190 N CB 0.863 39.168 38.487 -0.303 0.000 1.131 190 N HN 0.521 nan 8.380 nan 0.000 0.509 191 T N 0.602 115.052 114.554 -0.173 0.000 2.882 191 T HA -0.197 4.153 4.350 0.000 0.000 0.268 191 T C 0.891 175.502 174.700 -0.147 0.000 1.104 191 T CA 1.072 63.097 62.100 -0.125 0.000 1.118 191 T CB -0.055 68.759 68.868 -0.091 0.000 0.831 191 T HN 0.548 nan 8.240 nan 0.000 0.529 192 D N 0.922 121.154 120.400 -0.281 0.000 2.144 192 D HA -0.074 4.566 4.640 0.000 0.000 0.200 192 D C 0.867 177.103 176.300 -0.107 0.000 0.978 192 D CA 0.897 54.752 54.000 -0.241 0.000 0.833 192 D CB -0.304 40.296 40.800 -0.334 0.000 0.961 192 D HN 0.485 nan 8.370 nan 0.000 0.470 193 H N 1.689 120.763 119.070 0.007 0.000 3.792 193 H HA 0.126 4.682 4.556 0.000 0.000 0.216 193 H C 0.349 175.775 175.328 0.162 0.000 1.525 193 H CA 0.304 56.387 56.048 0.059 0.000 1.309 193 H CB -0.634 29.073 29.762 -0.092 0.000 1.540 193 H HN -0.103 nan 8.280 nan 0.000 0.711 194 K N 0.787 121.315 120.400 0.214 0.000 2.098 194 K HA 0.764 5.084 4.320 0.000 0.000 0.261 194 K C 0.416 177.095 176.600 0.130 0.000 0.987 194 K CA -0.540 55.829 56.287 0.137 0.000 0.916 194 K CB 2.408 34.937 32.500 0.049 0.000 1.039 194 K HN 0.424 nan 8.250 nan 0.000 0.455 195 A N 0.107 122.921 122.820 -0.010 0.000 2.573 195 A HA 0.656 4.976 4.320 0.000 0.000 0.310 195 A C -1.663 175.743 177.584 -0.298 0.000 1.142 195 A CA -0.505 51.426 52.037 -0.177 0.000 0.620 195 A CB 1.304 20.043 19.000 -0.435 0.000 1.382 195 A HN 0.431 nan 8.150 nan 0.000 0.545 196 V N 0.354 120.004 119.914 -0.440 0.000 2.697 196 V HA 0.532 4.652 4.120 0.000 0.000 0.296 196 V C -1.642 174.062 176.094 -0.651 0.000 1.140 196 V CA -0.485 61.550 62.300 -0.443 0.000 0.921 196 V CB 1.382 33.053 31.823 -0.253 0.000 1.036 196 V HN 1.608 nan 8.190 nan 0.000 0.438 197 L N 7.273 128.019 121.223 -0.795 0.000 2.600 197 L HA 0.460 4.800 4.340 0.000 0.000 0.278 197 L C 0.636 177.315 176.870 -0.318 0.000 1.139 197 L CA 1.183 55.491 54.840 -0.887 0.000 0.933 197 L CB 0.362 42.033 42.059 -0.647 0.000 1.266 197 L HN 0.861 nan 8.230 nan 0.000 0.471 198 D N 1.551 121.906 120.400 -0.076 0.000 2.520 198 D HA 0.159 4.799 4.640 0.000 0.000 0.223 198 D C -0.056 176.335 176.300 0.152 0.000 1.186 198 D CA -0.176 53.863 54.000 0.066 0.000 0.821 198 D CB 0.161 40.992 40.800 0.052 0.000 1.072 198 D HN 0.237 nan 8.370 nan 0.000 0.518 199 K N 1.309 121.889 120.400 0.300 0.000 2.507 199 K HA 0.244 4.564 4.320 0.000 0.000 0.252 199 K C -1.347 175.351 176.600 0.164 0.000 0.943 199 K CA -0.604 55.782 56.287 0.165 0.000 0.808 199 K CB 1.441 33.955 32.500 0.024 0.000 1.142 199 K HN -0.119 nan 8.250 nan 0.000 0.426 200 D N 3.266 123.726 120.400 0.100 0.000 2.443 200 D HA -0.045 4.595 4.640 0.000 0.000 0.239 200 D C -0.056 176.297 176.300 0.087 0.000 1.136 200 D CA 0.996 55.057 54.000 0.101 0.000 0.879 200 D CB 0.450 41.287 40.800 0.062 0.000 1.195 200 D HN 0.903 nan 8.370 nan 0.000 0.443 201 N N 1.250 120.020 118.700 0.117 0.000 2.721 201 N HA -0.312 4.428 4.740 0.000 0.000 0.249 201 N C -0.047 175.498 175.510 0.059 0.000 1.072 201 N CA 0.505 53.614 53.050 0.098 0.000 0.710 201 N CB -0.611 37.917 38.487 0.069 0.000 0.993 201 N HN 0.423 nan 8.380 nan 0.000 0.547 202 A N -0.605 122.248 122.820 0.055 0.000 1.971 202 A HA 0.219 4.539 4.320 0.000 0.000 0.200 202 A C -0.078 177.404 177.584 -0.170 0.000 1.658 202 A CA 0.111 52.067 52.037 -0.135 0.000 0.962 202 A CB 0.087 18.873 19.000 -0.355 0.000 1.053 202 A HN 0.315 nan 8.150 nan 0.000 0.533 203 Y N 2.438 122.723 120.300 -0.025 0.000 2.404 203 Y HA 0.361 4.911 4.550 0.000 0.000 0.344 203 Y C -2.269 173.739 175.900 0.181 0.000 0.995 203 Y CA -2.760 55.307 58.100 -0.054 0.000 1.201 203 Y CB 0.385 38.578 38.460 -0.445 0.000 1.151 203 Y HN 0.227 nan 8.280 nan 0.000 0.517 204 P HA -0.050 nan 4.420 nan 0.000 0.271 204 P C 0.909 178.462 177.300 0.422 0.000 1.216 204 P CA 0.018 63.313 63.100 0.325 0.000 0.771 204 P CB 1.875 33.720 31.700 0.242 0.000 0.864 205 V N 1.929 122.015 119.914 0.286 0.000 2.759 205 V HA -0.192 3.928 4.120 0.000 0.000 0.256 205 V C 1.704 177.833 176.094 0.059 0.000 1.080 205 V CA 1.899 64.337 62.300 0.229 0.000 1.101 205 V CB -1.526 30.114 31.823 -0.304 0.000 0.698 205 V HN 0.611 nan 8.190 nan 0.000 0.477 206 E N -1.238 118.970 120.200 0.013 0.000 2.511 206 E HA -0.027 4.323 4.350 0.000 0.000 0.196 206 E C 1.573 178.122 176.600 -0.084 0.000 1.066 206 E CA 0.992 57.356 56.400 -0.059 0.000 0.871 206 E CB -0.327 29.369 29.700 -0.006 0.000 0.863 206 E HN 0.627 nan 8.360 nan 0.000 0.520 207 C N -0.602 118.645 119.300 -0.088 0.000 3.123 207 C HA 0.321 4.781 4.460 0.000 0.000 0.399 207 C C -0.219 174.346 174.990 -0.709 0.000 1.320 207 C CA -0.576 58.164 59.018 -0.462 0.000 1.949 207 C CB -0.454 26.872 27.740 -0.690 0.000 2.692 207 C HN 0.526 nan 8.230 nan 0.000 0.623 208 W N -0.078 121.161 121.300 -0.103 0.000 2.992 208 W HA 0.673 5.333 4.660 0.000 0.000 0.342 208 W C -0.551 175.878 176.519 -0.150 0.000 1.176 208 W CA -0.693 56.545 57.345 -0.178 0.000 1.118 208 W CB 0.423 29.684 29.460 -0.332 0.000 1.457 208 W HN -0.122 nan 8.180 nan 0.000 0.573 209 V N -1.293 118.657 119.914 0.061 0.000 3.120 209 V HA 0.689 4.809 4.120 0.000 0.000 0.303 209 V C -2.814 173.193 176.094 -0.144 0.000 1.238 209 V CA -3.077 59.199 62.300 -0.040 0.000 1.008 209 V CB 1.864 33.663 31.823 -0.041 0.000 1.064 209 V HN 0.382 nan 8.190 nan 0.000 0.434 210 P HA 0.136 nan 4.420 nan 0.000 0.265 210 P C -1.019 176.129 177.300 -0.253 0.000 1.193 210 P CA 0.521 63.369 63.100 -0.419 0.000 0.765 210 P CB 0.560 31.690 31.700 -0.950 0.000 0.823 211 D N 4.993 125.293 120.400 -0.167 0.000 2.313 211 D HA 0.112 4.752 4.640 0.000 0.000 0.239 211 D C -1.260 175.037 176.300 -0.004 0.000 1.142 211 D CA -2.593 51.372 54.000 -0.058 0.000 0.847 211 D CB 0.745 41.522 40.800 -0.039 0.000 1.082 211 D HN 0.141 nan 8.370 nan 0.000 0.480 212 P HA -0.210 nan 4.420 nan 0.000 0.215 212 P C 1.372 178.710 177.300 0.064 0.000 1.153 212 P CA 1.227 64.395 63.100 0.114 0.000 0.853 212 P CB -0.017 31.748 31.700 0.107 0.000 0.788 213 S N 1.215 116.936 115.700 0.035 0.000 2.402 213 S HA -0.184 4.286 4.470 0.000 0.000 0.233 213 S C 1.610 176.220 174.600 0.016 0.000 1.030 213 S CA 1.666 59.877 58.200 0.019 0.000 1.003 213 S CB -1.023 62.181 63.200 0.008 0.000 0.813 213 S HN 0.468 nan 8.310 nan 0.000 0.477 214 K N -0.705 119.704 120.400 0.015 0.000 2.564 214 K HA 0.310 4.630 4.320 0.000 0.000 0.201 214 K C -0.197 176.407 176.600 0.008 0.000 1.086 214 K CA -0.447 55.844 56.287 0.006 0.000 1.062 214 K CB -0.010 32.485 32.500 -0.009 0.000 0.849 214 K HN 0.039 nan 8.250 nan 0.000 0.529 215 N N 2.348 121.070 118.700 0.037 0.000 3.259 215 N HA 0.021 4.761 4.740 0.000 0.000 0.308 215 N C -0.277 175.256 175.510 0.039 0.000 1.334 215 N CA 0.223 53.296 53.050 0.037 0.000 1.202 215 N CB 0.849 39.383 38.487 0.079 0.000 1.485 215 N HN 0.301 nan 8.380 nan 0.000 0.549 216 E N 0.128 120.340 120.200 0.020 0.000 2.333 216 E HA -0.164 4.186 4.350 0.000 0.000 0.200 216 E C 0.717 177.330 176.600 0.021 0.000 1.010 216 E CA 1.025 57.436 56.400 0.018 0.000 0.841 216 E CB 0.056 29.765 29.700 0.013 0.000 0.757 216 E HN 0.273 nan 8.360 nan 0.000 0.508 217 N N -0.503 118.210 118.700 0.022 0.000 2.365 217 N HA 0.035 4.775 4.740 0.000 0.000 0.257 217 N C -1.358 174.181 175.510 0.048 0.000 1.287 217 N CA 0.046 53.116 53.050 0.033 0.000 0.882 217 N CB 0.797 39.303 38.487 0.032 0.000 1.250 217 N HN 0.058 nan 8.380 nan 0.000 0.507 218 T N -1.835 112.751 114.554 0.054 0.000 2.864 218 T HA 0.608 4.958 4.350 0.000 0.000 0.299 218 T C -1.405 173.336 174.700 0.068 0.000 1.166 218 T CA -0.787 61.363 62.100 0.084 0.000 1.007 218 T CB 1.477 70.393 68.868 0.081 0.000 1.219 218 T HN -0.094 nan 8.240 nan 0.000 0.506 219 R N 1.524 122.055 120.500 0.052 0.000 2.750 219 R HA 0.658 4.998 4.340 0.000 0.000 0.281 219 R C -1.308 174.795 176.300 -0.327 0.000 0.972 219 R CA -0.684 55.298 56.100 -0.197 0.000 0.912 219 R CB 1.301 31.547 30.300 -0.090 0.000 1.187 219 R HN 0.930 nan 8.270 nan 0.000 0.464 220 Y N -0.780 118.914 120.300 -1.011 0.000 2.609 220 Y HA 0.801 5.351 4.550 0.000 0.000 0.336 220 Y C -1.651 173.377 175.900 -1.454 0.000 1.129 220 Y CA -1.639 55.880 58.100 -0.967 0.000 1.040 220 Y CB 1.482 39.794 38.460 -0.246 0.000 1.310 220 Y HN 0.385 nan 8.280 nan 0.000 0.460 221 F N 0.421 120.078 119.950 -0.488 0.000 2.628 221 F HA 0.868 5.395 4.527 -0.000 0.000 0.309 221 F C 0.017 175.671 175.800 -0.243 0.000 1.108 221 F CA -1.002 56.774 58.000 -0.373 0.000 0.971 221 F CB 2.283 40.957 39.000 -0.543 0.000 1.279 221 F HN 0.961 nan 8.300 nan 0.000 0.441 222 G N -0.089 108.862 108.800 0.252 0.000 2.632 222 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 222 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 222 G C -1.909 173.144 174.900 0.256 0.000 1.465 222 G CA -0.700 44.544 45.100 0.241 0.000 0.824 222 G HN 0.903 nan 8.290 nan 0.000 0.509 223 T N -1.312 113.337 114.554 0.158 0.000 3.032 223 T HA 0.623 4.973 4.350 0.000 0.000 0.312 223 T C -1.854 173.106 174.700 0.433 0.000 1.078 223 T CA -0.593 61.682 62.100 0.293 0.000 1.028 223 T CB 1.545 70.534 68.868 0.202 0.000 1.091 223 T HN 1.167 nan 8.240 nan 0.000 0.457 224 Y N 2.986 123.528 120.300 0.404 0.000 2.377 224 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 224 Y C -0.635 175.399 175.900 0.222 0.000 1.011 224 Y CA -0.444 57.892 58.100 0.393 0.000 1.093 224 Y CB 2.047 40.691 38.460 0.307 0.000 1.201 224 Y HN 0.799 nan 8.280 nan 0.000 0.455 225 T N 4.783 119.032 114.554 -0.509 0.000 3.008 225 T HA 0.524 4.874 4.350 0.000 0.000 0.328 225 T C -0.107 174.114 174.700 -0.798 0.000 1.020 225 T CA -0.590 61.261 62.100 -0.415 0.000 1.043 225 T CB 0.769 69.564 68.868 -0.123 0.000 1.010 225 T HN 0.976 nan 8.240 nan 0.000 0.466 226 G N 0.777 109.067 108.800 -0.851 0.000 2.410 226 G HA2 0.816 4.776 3.960 0.000 0.000 0.330 226 G HA3 0.816 4.776 3.960 0.000 0.000 0.330 226 G C -0.162 174.684 174.900 -0.090 0.000 1.142 226 G CA -0.772 44.044 45.100 -0.474 0.000 0.902 226 G HN 1.035 nan 8.290 nan 0.000 0.491 227 G N -0.247 108.558 108.800 0.008 0.000 2.386 227 G HA2 0.224 4.184 3.960 0.000 0.000 0.302 227 G HA3 0.224 4.184 3.960 0.000 0.000 0.302 227 G C 0.189 175.124 174.900 0.057 0.000 1.629 227 G CA 0.006 45.129 45.100 0.039 0.000 0.917 227 G HN 0.634 nan 8.290 nan 0.000 0.676 228 E N -0.014 120.219 120.200 0.055 0.000 2.118 228 E HA -0.135 4.215 4.350 0.000 0.000 0.195 228 E C 1.114 177.740 176.600 0.044 0.000 0.992 228 E CA 1.644 58.074 56.400 0.050 0.000 0.804 228 E CB -0.069 29.654 29.700 0.038 0.000 0.741 228 E HN 0.591 nan 8.360 nan 0.000 0.458 229 N N -0.557 118.165 118.700 0.037 0.000 2.622 229 N HA 0.090 4.830 4.740 0.000 0.000 0.293 229 N C -0.536 174.991 175.510 0.028 0.000 1.788 229 N CA -0.264 52.806 53.050 0.032 0.000 0.860 229 N CB 0.925 39.427 38.487 0.024 0.000 1.388 229 N HN -0.079 nan 8.380 nan 0.000 0.496 230 V N -0.551 119.380 119.914 0.029 0.000 2.529 230 V HA 0.332 4.452 4.120 0.000 0.000 0.292 230 V C -2.313 173.798 176.094 0.028 0.000 1.028 230 V CA -1.352 60.960 62.300 0.020 0.000 1.074 230 V CB 0.371 32.196 31.823 0.002 0.000 0.958 230 V HN 0.169 nan 8.190 nan 0.000 0.481 231 P HA 0.285 nan 4.420 nan 0.000 0.276 231 P C -2.298 175.016 177.300 0.023 0.000 1.264 231 P CA -1.129 61.981 63.100 0.017 0.000 0.769 231 P CB 0.433 32.137 31.700 0.007 0.000 0.840 232 P HA 0.075 nan 4.420 nan 0.000 0.268 232 P C -0.628 176.670 177.300 -0.003 0.000 1.208 232 P CA 0.129 63.259 63.100 0.049 0.000 0.777 232 P CB 0.720 32.456 31.700 0.060 0.000 0.875 233 V N 3.285 123.187 119.914 -0.021 0.000 2.655 233 V HA 0.401 4.521 4.120 0.000 0.000 0.301 233 V C -0.062 175.935 176.094 -0.161 0.000 1.082 233 V CA -0.455 61.786 62.300 -0.097 0.000 0.899 233 V CB 1.716 33.514 31.823 -0.043 0.000 1.014 233 V HN 0.394 nan 8.190 nan 0.000 0.429 234 L N 4.386 125.435 121.223 -0.289 0.000 2.445 234 L HA 0.688 5.028 4.340 0.000 0.000 0.262 234 L C -1.363 175.259 176.870 -0.413 0.000 0.974 234 L CA -0.763 53.919 54.840 -0.264 0.000 0.822 234 L CB 2.647 44.593 42.059 -0.189 0.000 1.339 234 L HN 0.665 nan 8.230 nan 0.000 0.409 235 H N 2.096 121.099 119.070 -0.112 0.000 2.489 235 H HA 0.620 5.176 4.556 0.000 0.000 0.343 235 H C -1.044 174.214 175.328 -0.118 0.000 1.086 235 H CA -0.417 55.572 56.048 -0.099 0.000 1.198 235 H CB 2.381 32.090 29.762 -0.088 0.000 1.490 235 H HN 0.437 nan 8.280 nan 0.000 0.504 236 I N 2.352 122.915 120.570 -0.012 0.000 2.404 236 I HA 0.574 4.744 4.170 0.000 0.000 0.293 236 I C -0.811 175.270 176.117 -0.061 0.000 0.992 236 I CA 0.323 61.581 61.300 -0.070 0.000 1.149 236 I CB 1.078 39.025 38.000 -0.088 0.000 1.315 236 I HN 0.684 nan 8.210 nan 0.000 0.446 237 T N 5.160 119.654 114.554 -0.100 0.000 3.003 237 T HA 0.232 4.582 4.350 0.000 0.000 0.354 237 T C -0.632 173.986 174.700 -0.135 0.000 1.651 237 T CA -0.736 61.305 62.100 -0.097 0.000 1.103 237 T CB 1.027 69.853 68.868 -0.071 0.000 1.450 237 T HN 0.674 nan 8.240 nan 0.000 0.484 238 N N -0.394 118.235 118.700 -0.119 0.000 2.338 238 N HA 0.104 4.844 4.740 0.000 0.000 0.251 238 N C 0.677 176.134 175.510 -0.089 0.000 1.199 238 N CA -0.426 52.546 53.050 -0.129 0.000 0.879 238 N CB 0.145 38.555 38.487 -0.129 0.000 1.159 238 N HN 0.610 nan 8.380 nan 0.000 0.514 239 T N -3.667 110.839 114.554 -0.080 0.000 3.010 239 T HA 0.454 4.804 4.350 0.000 0.000 0.257 239 T C 0.689 175.351 174.700 -0.063 0.000 1.020 239 T CA -0.207 61.856 62.100 -0.061 0.000 0.938 239 T CB 0.417 69.254 68.868 -0.052 0.000 1.049 239 T HN 0.347 nan 8.240 nan 0.000 0.522 240 A N 1.878 124.650 122.820 -0.081 0.000 2.260 240 A HA 0.654 4.973 4.320 0.000 0.000 0.308 240 A C 0.043 177.577 177.584 -0.084 0.000 1.254 240 A CA -0.444 51.541 52.037 -0.086 0.000 0.874 240 A CB 0.340 19.277 19.000 -0.106 0.000 1.153 240 A HN 0.249 nan 8.150 nan 0.000 0.527 241 T N 1.874 116.388 114.554 -0.067 0.000 2.885 241 T HA 0.640 4.990 4.350 0.000 0.000 0.285 241 T C -0.156 174.508 174.700 -0.060 0.000 1.019 241 T CA -0.280 61.786 62.100 -0.055 0.000 1.010 241 T CB 1.612 70.460 68.868 -0.034 0.000 1.022 241 T HN 0.552 nan 8.240 nan 0.000 0.466 242 T N 1.993 116.513 114.554 -0.057 0.000 2.807 242 T HA 0.531 4.881 4.350 0.000 0.000 0.279 242 T C -0.042 174.655 174.700 -0.005 0.000 0.993 242 T CA -0.545 61.517 62.100 -0.063 0.000 0.970 242 T CB 1.284 70.069 68.868 -0.139 0.000 0.950 242 T HN 0.344 nan 8.240 nan 0.000 0.441 243 V N 4.287 124.209 119.914 0.014 0.000 2.607 243 V HA 0.312 4.432 4.120 0.000 0.000 0.289 243 V C 0.715 176.872 176.094 0.104 0.000 1.053 243 V CA -0.363 61.965 62.300 0.047 0.000 0.996 243 V CB 1.271 33.113 31.823 0.032 0.000 0.995 243 V HN 0.814 nan 8.190 nan 0.000 0.476 244 L N 3.778 125.067 121.223 0.110 0.000 2.766 244 L HA 0.275 4.615 4.340 0.000 0.000 0.242 244 L C 0.321 177.250 176.870 0.099 0.000 1.136 244 L CA -0.048 54.880 54.840 0.148 0.000 0.933 244 L CB 0.113 42.270 42.059 0.162 0.000 1.241 244 L HN 0.400 nan 8.230 nan 0.000 0.522 245 L N 1.643 122.909 121.223 0.070 0.000 2.483 245 L HA 0.041 4.381 4.340 0.000 0.000 0.276 245 L C 0.211 177.105 176.870 0.041 0.000 1.213 245 L CA 0.512 55.382 54.840 0.049 0.000 0.843 245 L CB 0.255 42.334 42.059 0.033 0.000 1.107 245 L HN 0.249 nan 8.230 nan 0.000 0.487 246 D N 1.154 121.572 120.400 0.031 0.000 2.506 246 D HA 0.089 4.729 4.640 0.000 0.000 0.272 246 D C 0.693 177.001 176.300 0.014 0.000 1.214 246 D CA -0.525 53.487 54.000 0.019 0.000 1.067 246 D CB 0.502 41.312 40.800 0.017 0.000 1.117 246 D HN 0.421 nan 8.370 nan 0.000 0.578 247 E N -1.165 119.039 120.200 0.007 0.000 2.219 247 E HA -0.180 4.170 4.350 0.000 0.000 0.198 247 E C 1.313 177.916 176.600 0.005 0.000 0.998 247 E CA 1.290 57.692 56.400 0.004 0.000 0.818 247 E CB -0.098 29.602 29.700 0.000 0.000 0.741 247 E HN 0.374 nan 8.360 nan 0.000 0.477 248 Q N -0.691 119.113 119.800 0.006 0.000 2.280 248 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 248 Q C 0.570 176.575 176.000 0.008 0.000 0.890 248 Q CA 0.576 56.382 55.803 0.005 0.000 0.947 248 Q CB 1.047 29.787 28.738 0.004 0.000 1.081 248 Q HN 0.284 nan 8.270 nan 0.000 0.502 249 G N 1.419 110.226 108.800 0.011 0.000 2.368 249 G HA2 -0.192 3.768 3.960 0.000 0.000 0.290 249 G HA3 -0.192 3.768 3.960 0.000 0.000 0.290 249 G C -0.248 174.664 174.900 0.019 0.000 1.098 249 G CA 0.393 45.501 45.100 0.014 0.000 1.073 249 G HN 0.479 nan 8.290 nan 0.000 0.511 250 V N -0.768 119.161 119.914 0.026 0.000 2.932 250 V HA 0.994 5.114 4.120 0.000 0.000 0.307 250 V C 0.492 176.614 176.094 0.047 0.000 1.147 250 V CA 0.535 62.856 62.300 0.035 0.000 0.951 250 V CB 2.041 33.883 31.823 0.031 0.000 1.031 250 V HN 1.467 nan 8.190 nan 0.000 0.426 251 G N 3.836 112.673 108.800 0.062 0.000 2.583 251 G HA2 0.720 4.680 3.960 0.000 0.000 0.280 251 G HA3 0.720 4.680 3.960 0.000 0.000 0.280 251 G C -2.957 171.995 174.900 0.086 0.000 1.376 251 G CA -1.869 43.278 45.100 0.078 0.000 1.043 251 G HN 0.695 nan 8.290 nan 0.000 0.538 252 P HA 0.160 nan 4.420 nan 0.000 0.266 252 P C -0.520 176.855 177.300 0.124 0.000 1.195 252 P CA 0.335 63.501 63.100 0.109 0.000 0.768 252 P CB 0.567 32.346 31.700 0.132 0.000 0.838 253 L N 3.154 124.447 121.223 0.117 0.000 2.322 253 L HA 0.348 4.688 4.340 0.000 0.000 0.281 253 L C -0.261 176.704 176.870 0.158 0.000 1.014 253 L CA -0.797 54.122 54.840 0.132 0.000 0.815 253 L CB 1.594 43.711 42.059 0.096 0.000 1.247 253 L HN 0.346 nan 8.230 nan 0.000 0.421 254 C N 3.220 122.643 119.300 0.205 0.000 2.218 254 C HA 0.114 4.574 4.460 0.000 0.000 0.353 254 C C 1.742 176.844 174.990 0.186 0.000 1.070 254 C CA -0.663 58.493 59.018 0.230 0.000 1.497 254 C CB -0.617 27.295 27.740 0.286 0.000 1.951 254 C HN 0.885 nan 8.230 nan 0.000 0.493 255 K N 2.219 122.711 120.400 0.154 0.000 1.991 255 K HA -0.079 4.241 4.320 0.000 0.000 0.212 255 K C 1.144 177.819 176.600 0.124 0.000 1.049 255 K CA 1.431 57.791 56.287 0.121 0.000 0.932 255 K CB 0.036 32.601 32.500 0.108 0.000 0.717 255 K HN 0.748 nan 8.250 nan 0.000 0.441 256 A N 1.849 124.757 122.820 0.147 0.000 2.328 256 A HA 0.112 4.432 4.320 0.000 0.000 0.284 256 A C -0.963 176.722 177.584 0.168 0.000 1.160 256 A CA -0.506 51.617 52.037 0.143 0.000 0.818 256 A CB 0.404 19.506 19.000 0.170 0.000 1.087 256 A HN 0.248 nan 8.150 nan 0.000 0.504 257 D N 2.539 123.024 120.400 0.143 0.000 2.542 257 D HA 0.200 4.840 4.640 0.000 0.000 0.242 257 D C -0.414 175.962 176.300 0.127 0.000 1.207 257 D CA 1.113 55.222 54.000 0.182 0.000 1.172 257 D CB -0.290 40.614 40.800 0.174 0.000 1.126 257 D HN 0.322 nan 8.370 nan 0.000 0.500 258 S N 0.891 116.661 115.700 0.116 0.000 2.542 258 S HA 0.351 4.821 4.470 0.000 0.000 0.276 258 S C -1.114 173.458 174.600 -0.046 0.000 1.148 258 S CA -0.878 57.281 58.200 -0.068 0.000 0.886 258 S CB 2.105 65.177 63.200 -0.214 0.000 1.109 258 S HN 0.270 nan 8.310 nan 0.000 0.458 259 L N 2.774 123.871 121.223 -0.209 0.000 2.329 259 L HA 0.770 5.110 4.340 0.000 0.000 0.279 259 L C -2.038 174.683 176.870 -0.249 0.000 1.014 259 L CA -0.343 54.453 54.840 -0.074 0.000 0.814 259 L CB 0.529 42.531 42.059 -0.094 0.000 1.257 259 L HN 0.674 nan 8.230 nan 0.000 0.424 260 Y N 3.878 124.172 120.300 -0.010 0.000 2.376 260 Y HA 0.738 5.288 4.550 0.000 0.000 0.340 260 Y C -0.203 175.680 175.900 -0.029 0.000 0.965 260 Y CA -0.908 57.176 58.100 -0.026 0.000 1.078 260 Y CB 2.110 40.569 38.460 -0.001 0.000 1.193 260 Y HN 0.379 nan 8.280 nan 0.000 0.452 261 V N 2.650 122.577 119.914 0.021 0.000 2.823 261 V HA 0.825 4.945 4.120 0.000 0.000 0.312 261 V C -0.857 175.224 176.094 -0.023 0.000 1.072 261 V CA -0.722 61.507 62.300 -0.118 0.000 0.937 261 V CB 2.252 33.757 31.823 -0.531 0.000 1.013 261 V HN 0.883 nan 8.190 nan 0.000 0.430 262 S N 1.627 117.394 115.700 0.112 0.000 2.565 262 S HA 0.986 5.456 4.470 0.000 0.000 0.269 262 S C -0.711 174.171 174.600 0.470 0.000 1.153 262 S CA -0.274 58.098 58.200 0.285 0.000 0.835 262 S CB 2.006 65.434 63.200 0.381 0.000 1.122 262 S HN 1.640 nan 8.310 nan 0.000 0.462 263 A N 0.342 123.486 122.820 0.539 0.000 2.544 263 A HA 0.841 5.161 4.320 0.000 0.000 0.291 263 A C -2.000 175.872 177.584 0.479 0.000 1.055 263 A CA -0.808 51.585 52.037 0.593 0.000 0.651 263 A CB 0.878 20.221 19.000 0.570 0.000 1.296 263 A HN 1.491 nan 8.150 nan 0.000 0.431 264 V N 0.940 121.102 119.914 0.413 0.000 2.852 264 V HA 0.502 4.622 4.120 0.000 0.000 0.300 264 V C -1.762 174.427 176.094 0.158 0.000 1.205 264 V CA -0.670 61.758 62.300 0.215 0.000 0.940 264 V CB 2.279 34.176 31.823 0.124 0.000 1.047 264 V HN 0.870 nan 8.190 nan 0.000 0.429 265 D N 4.351 124.833 120.400 0.135 0.000 2.621 265 D HA 0.278 4.918 4.640 0.000 0.000 0.274 265 D C -0.571 175.739 176.300 0.015 0.000 1.215 265 D CA -0.300 53.773 54.000 0.121 0.000 0.810 265 D CB 1.800 42.806 40.800 0.342 0.000 1.248 265 D HN 0.320 nan 8.370 nan 0.000 0.517 266 I N 1.563 122.068 120.570 -0.107 0.000 2.460 266 I HA -0.053 4.117 4.170 0.000 0.000 0.297 266 I C 1.711 177.786 176.117 -0.069 0.000 1.139 266 I CA -0.032 61.237 61.300 -0.053 0.000 1.340 266 I CB -0.084 37.804 38.000 -0.187 0.000 1.444 266 I HN 0.352 nan 8.210 nan 0.000 0.557 267 C N 4.028 123.405 119.300 0.129 0.000 2.419 267 C HA 0.271 4.731 4.460 0.000 0.000 0.283 267 C C 1.441 176.547 174.990 0.195 0.000 1.373 267 C CA 0.784 59.954 59.018 0.254 0.000 1.781 267 C CB -1.880 26.008 27.740 0.245 0.000 1.886 267 C HN 1.020 nan 8.230 nan 0.000 0.520 268 G N -1.366 107.570 108.800 0.227 0.000 2.350 268 G HA2 0.244 4.204 3.960 0.000 0.000 0.276 268 G HA3 0.244 4.204 3.960 0.000 0.000 0.276 268 G C -1.670 173.442 174.900 0.354 0.000 1.313 268 G CA -0.865 44.398 45.100 0.273 0.000 0.903 268 G HN 0.074 nan 8.290 nan 0.000 0.490 269 L N 0.751 122.118 121.223 0.240 0.000 2.282 269 L HA 0.566 4.906 4.340 0.000 0.000 0.288 269 L C -0.462 176.494 176.870 0.144 0.000 1.033 269 L CA -0.784 54.135 54.840 0.132 0.000 0.807 269 L CB 1.330 43.389 42.059 -0.001 0.000 1.209 269 L HN 0.492 nan 8.230 nan 0.000 0.423 270 F N 2.706 122.649 119.950 -0.011 0.000 2.410 270 F HA 0.335 4.862 4.527 0.000 0.000 0.348 270 F C 0.123 175.894 175.800 -0.048 0.000 1.106 270 F CA -0.742 57.250 58.000 -0.014 0.000 1.163 270 F CB 1.271 40.270 39.000 -0.002 0.000 1.129 270 F HN 0.267 nan 8.300 nan 0.000 0.516 271 T N 6.629 121.587 114.554 0.673 0.000 2.874 271 T HA 0.264 4.614 4.350 0.000 0.000 0.321 271 T C -0.040 174.897 174.700 0.396 0.000 1.075 271 T CA -0.773 61.526 62.100 0.331 0.000 0.966 271 T CB -0.040 68.922 68.868 0.156 0.000 1.001 271 T HN 0.445 nan 8.240 nan 0.000 0.476 272 N N 1.912 120.645 118.700 0.055 0.000 2.453 272 N HA 0.023 4.763 4.740 0.000 0.000 0.253 272 N C 1.520 177.053 175.510 0.038 0.000 1.252 272 N CA 0.089 53.095 53.050 -0.073 0.000 0.917 272 N CB 0.891 39.247 38.487 -0.218 0.000 1.117 272 N HN 0.485 nan 8.380 nan 0.000 0.442 273 T N 0.450 115.033 114.554 0.048 0.000 2.751 273 T HA -0.191 4.159 4.350 0.000 0.000 0.268 273 T C 1.826 176.535 174.700 0.016 0.000 1.045 273 T CA 1.837 63.963 62.100 0.042 0.000 1.142 273 T CB -0.191 68.695 68.868 0.030 0.000 0.851 273 T HN 0.519 nan 8.240 nan 0.000 0.474 274 S N 0.598 116.293 115.700 -0.007 0.000 2.356 274 S HA 0.188 4.658 4.470 0.000 0.000 0.223 274 S C 2.165 176.758 174.600 -0.011 0.000 1.032 274 S CA 1.157 59.347 58.200 -0.016 0.000 1.005 274 S CB -0.484 62.695 63.200 -0.034 0.000 0.867 274 S HN 0.830 nan 8.310 nan 0.000 0.449 275 G N 0.686 109.478 108.800 -0.013 0.000 2.672 275 G HA2 -0.120 3.840 3.960 0.000 0.000 0.197 275 G HA3 -0.120 3.840 3.960 0.000 0.000 0.197 275 G C 0.240 175.122 174.900 -0.029 0.000 0.995 275 G CA -0.132 44.962 45.100 -0.010 0.000 0.754 275 G HN 0.770 nan 8.290 nan 0.000 0.505 276 T N -0.009 114.515 114.554 -0.050 0.000 2.919 276 T HA 0.622 4.972 4.350 0.000 0.000 0.302 276 T C 0.091 174.736 174.700 -0.091 0.000 1.031 276 T CA 0.156 62.209 62.100 -0.079 0.000 1.127 276 T CB 1.954 70.765 68.868 -0.095 0.000 0.952 276 T HN 0.444 nan 8.240 nan 0.000 0.540 277 Q N 1.214 120.941 119.800 -0.121 0.000 2.378 277 Q HA 0.585 4.925 4.340 0.000 0.000 0.276 277 Q C -0.720 175.151 176.000 -0.215 0.000 1.083 277 Q CA -1.127 54.595 55.803 -0.134 0.000 0.856 277 Q CB 2.037 30.683 28.738 -0.154 0.000 1.383 277 Q HN 0.888 nan 8.270 nan 0.000 0.458 278 Q N -0.405 119.269 119.800 -0.210 0.000 2.541 278 Q HA 0.183 4.523 4.340 0.000 0.000 0.259 278 Q C -1.814 174.128 176.000 -0.097 0.000 0.974 278 Q CA -0.679 54.970 55.803 -0.256 0.000 0.955 278 Q CB 0.366 29.012 28.738 -0.153 0.000 1.517 278 Q HN 0.640 nan 8.270 nan 0.000 0.412 279 W N 2.552 123.906 121.300 0.089 0.000 2.343 279 W HA 0.199 4.859 4.660 0.000 0.000 0.337 279 W C 0.523 177.115 176.519 0.122 0.000 1.320 279 W CA 0.012 57.418 57.345 0.101 0.000 1.290 279 W CB 0.446 29.958 29.460 0.087 0.000 1.206 279 W HN 0.584 nan 8.180 nan 0.000 0.565 280 K N 2.660 123.295 120.400 0.392 0.000 2.164 280 K HA 0.745 5.065 4.320 0.000 0.000 0.258 280 K C 0.112 176.856 176.600 0.241 0.000 0.951 280 K CA -0.526 55.930 56.287 0.282 0.000 0.844 280 K CB 1.249 33.889 32.500 0.233 0.000 1.099 280 K HN 0.550 nan 8.250 nan 0.000 0.435 281 G N 2.384 111.305 108.800 0.202 0.000 2.816 281 G HA2 0.763 4.723 3.960 0.000 0.000 0.288 281 G HA3 0.763 4.723 3.960 0.000 0.000 0.288 281 G C -1.593 173.403 174.900 0.160 0.000 1.334 281 G CA -0.807 44.400 45.100 0.178 0.000 0.978 281 G HN 0.523 nan 8.290 nan 0.000 0.493 282 L N 0.772 122.091 121.223 0.160 0.000 2.545 282 L HA 0.405 4.745 4.340 0.000 0.000 0.258 282 L C -2.342 174.622 176.870 0.156 0.000 0.942 282 L CA -1.725 53.196 54.840 0.135 0.000 0.855 282 L CB 3.443 45.567 42.059 0.108 0.000 1.374 282 L HN 0.401 nan 8.230 nan 0.000 0.411 283 P HA 0.190 nan 4.420 nan 0.000 0.273 283 P C -1.429 175.992 177.300 0.202 0.000 1.250 283 P CA -0.463 62.768 63.100 0.218 0.000 0.793 283 P CB 1.193 33.036 31.700 0.238 0.000 1.011 284 R N 0.476 121.150 120.500 0.289 0.000 2.750 284 R HA 0.390 4.730 4.340 0.000 0.000 0.281 284 R C -1.392 175.111 176.300 0.338 0.000 0.972 284 R CA -0.786 55.441 56.100 0.212 0.000 0.912 284 R CB 1.202 31.583 30.300 0.135 0.000 1.187 284 R HN 0.483 nan 8.270 nan 0.000 0.464 285 Y N 3.201 123.450 120.300 -0.086 0.000 2.376 285 Y HA 0.565 5.115 4.550 0.000 0.000 0.325 285 Y C -1.593 174.046 175.900 -0.435 0.000 1.199 285 Y CA -0.594 57.494 58.100 -0.020 0.000 1.206 285 Y CB 1.039 39.439 38.460 -0.099 0.000 1.229 285 Y HN 0.487 nan 8.280 nan 0.000 0.480 286 F N 3.583 123.337 119.950 -0.327 0.000 2.588 286 F HA 0.387 4.914 4.527 -0.000 0.000 0.314 286 F C -0.795 174.754 175.800 -0.419 0.000 1.134 286 F CA -1.195 56.667 58.000 -0.229 0.000 0.961 286 F CB 2.040 40.939 39.000 -0.168 0.000 1.239 286 F HN 0.365 nan 8.300 nan 0.000 0.448 287 K N 4.227 124.650 120.400 0.039 0.000 2.579 287 K HA 0.640 4.960 4.320 0.000 0.000 0.225 287 K C -1.602 175.047 176.600 0.082 0.000 0.992 287 K CA -0.384 55.935 56.287 0.053 0.000 1.018 287 K CB 0.491 33.143 32.500 0.252 0.000 1.249 287 K HN 0.535 nan 8.250 nan 0.000 0.489 288 I N 2.226 122.833 120.570 0.062 0.000 2.488 288 I HA 0.239 4.409 4.170 0.000 0.000 0.299 288 I C 0.046 176.193 176.117 0.050 0.000 0.984 288 I CA -0.201 61.141 61.300 0.071 0.000 1.250 288 I CB 2.036 40.073 38.000 0.062 0.000 1.389 288 I HN 0.420 nan 8.210 nan 0.000 0.488 289 T N 6.626 121.217 114.554 0.062 0.000 2.791 289 T HA 0.675 5.025 4.350 0.000 0.000 0.288 289 T C -0.251 174.491 174.700 0.070 0.000 0.999 289 T CA -0.518 61.627 62.100 0.075 0.000 0.952 289 T CB 0.415 69.309 68.868 0.043 0.000 0.938 289 T HN 0.219 nan 8.240 nan 0.000 0.444 290 L N 3.752 125.023 121.223 0.079 0.000 2.330 290 L HA 0.778 5.118 4.340 0.000 0.000 0.271 290 L C 0.446 177.487 176.870 0.285 0.000 1.013 290 L CA -1.120 53.789 54.840 0.115 0.000 0.816 290 L CB 1.574 43.565 42.059 -0.115 0.000 1.287 290 L HN 0.630 nan 8.230 nan 0.000 0.435 291 R N 0.357 121.087 120.500 0.383 0.000 2.855 291 R HA 0.574 4.914 4.340 0.000 0.000 0.266 291 R C -1.332 175.217 176.300 0.414 0.000 1.034 291 R CA -1.149 55.199 56.100 0.414 0.000 0.944 291 R CB 1.491 31.906 30.300 0.190 0.000 1.219 291 R HN 0.317 nan 8.270 nan 0.000 0.474 292 K N 1.467 121.993 120.400 0.210 0.000 2.273 292 K HA 0.196 4.516 4.320 0.000 0.000 0.287 292 K C -0.513 176.070 176.600 -0.028 0.000 1.089 292 K CA -0.615 55.629 56.287 -0.071 0.000 0.909 292 K CB 0.949 33.349 32.500 -0.167 0.000 1.123 292 K HN 0.264 nan 8.250 nan 0.000 0.473 293 R N 1.817 122.298 120.500 -0.031 0.000 2.265 293 R HA 0.151 4.491 4.340 0.000 0.000 0.319 293 R C -0.605 175.674 176.300 -0.035 0.000 1.006 293 R CA -0.230 55.865 56.100 -0.008 0.000 0.880 293 R CB 1.269 31.588 30.300 0.030 0.000 1.077 293 R HN 0.415 nan 8.270 nan 0.000 0.454 294 S N 3.587 119.272 115.700 -0.024 0.000 2.499 294 S HA 0.515 4.985 4.470 0.000 0.000 0.275 294 S C -0.372 174.216 174.600 -0.019 0.000 1.257 294 S CA -0.323 57.860 58.200 -0.028 0.000 1.050 294 S CB -0.046 63.141 63.200 -0.022 0.000 0.937 294 S HN 0.432 nan 8.310 nan 0.000 0.490 295 V N 2.936 122.836 119.914 -0.022 0.000 3.160 295 V HA 0.747 4.867 4.120 0.000 0.000 0.310 295 V C -0.713 175.369 176.094 -0.020 0.000 1.181 295 V CA -1.237 61.053 62.300 -0.017 0.000 1.047 295 V CB 1.776 33.593 31.823 -0.011 0.000 1.068 295 V HN 0.869 nan 8.190 nan 0.000 0.441 296 K N 1.515 121.900 120.400 -0.025 0.000 2.156 296 K HA 0.503 4.823 4.320 0.000 0.000 0.254 296 K C -0.652 175.925 176.600 -0.039 0.000 0.950 296 K CA -0.467 55.803 56.287 -0.030 0.000 0.849 296 K CB 1.763 34.242 32.500 -0.036 0.000 1.100 296 K HN 0.917 nan 8.250 nan 0.000 0.434 297 N N 4.280 122.963 118.700 -0.028 0.000 2.408 297 N HA 0.127 4.867 4.740 0.000 0.000 0.257 297 N C -1.468 173.990 175.510 -0.087 0.000 1.064 297 N CA -1.820 51.217 53.050 -0.022 0.000 0.952 297 N CB 1.245 39.752 38.487 0.033 0.000 1.093 297 N HN 0.470 nan 8.380 nan 0.000 0.490 298 P HA -0.095 nan 4.420 nan 0.000 0.216 298 P C -0.215 176.865 177.300 -0.367 0.000 1.153 298 P CA 1.122 63.972 63.100 -0.416 0.000 0.844 298 P CB 0.057 31.297 31.700 -0.767 0.000 0.787 299 Y N 1.150 121.502 120.300 0.086 0.000 2.295 299 Y HA 0.430 4.980 4.550 0.000 0.000 0.331 299 Y C -1.889 174.087 175.900 0.126 0.000 1.311 299 Y CA -2.657 55.529 58.100 0.144 0.000 1.430 299 Y CB -0.807 37.822 38.460 0.281 0.000 1.339 299 Y HN -0.005 nan 8.280 nan 0.000 0.552 300 P HA 0.276 nan 4.420 nan 0.000 0.308 300 P C -0.070 177.353 177.300 0.205 0.000 1.457 300 P CA -0.653 62.576 63.100 0.215 0.000 1.041 300 P CB 1.514 33.312 31.700 0.162 0.000 1.101 301 I N 1.202 121.847 120.570 0.125 0.000 2.504 301 I HA -0.446 3.724 4.170 0.000 0.000 0.230 301 I C 1.915 178.070 176.117 0.062 0.000 0.933 301 I CA 2.506 63.849 61.300 0.072 0.000 1.236 301 I CB -2.869 35.161 38.000 0.050 0.000 0.947 301 I HN 0.297 nan 8.210 nan 0.000 0.390 302 S N 0.840 116.592 115.700 0.085 0.000 2.378 302 S HA -0.291 4.179 4.470 0.000 0.000 0.229 302 S C 1.859 176.525 174.600 0.110 0.000 1.052 302 S CA 2.023 60.273 58.200 0.084 0.000 1.084 302 S CB -1.263 61.995 63.200 0.096 0.000 0.950 302 S HN 0.573 nan 8.310 nan 0.000 0.440 303 F N 2.701 122.661 119.950 0.017 0.000 2.060 303 F HA 0.024 4.551 4.527 -0.000 0.000 0.295 303 F C 1.988 177.773 175.800 -0.024 0.000 1.120 303 F CA 0.783 58.782 58.000 -0.002 0.000 1.205 303 F CB -0.946 38.059 39.000 0.009 0.000 0.986 303 F HN 0.080 nan 8.300 nan 0.000 0.470 304 L N -0.293 120.763 121.223 -0.278 0.000 1.991 304 L HA -0.307 4.033 4.340 0.000 0.000 0.221 304 L C 2.539 179.216 176.870 -0.322 0.000 1.079 304 L CA 1.342 55.952 54.840 -0.383 0.000 0.778 304 L CB -1.135 40.861 42.059 -0.106 0.000 0.893 304 L HN 0.275 nan 8.230 nan 0.000 0.437 305 L N -0.043 121.082 121.223 -0.163 0.000 1.956 305 L HA -0.250 4.090 4.340 0.000 0.000 0.216 305 L C 2.911 179.700 176.870 -0.135 0.000 1.073 305 L CA 2.535 57.307 54.840 -0.114 0.000 0.762 305 L CB -1.185 40.843 42.059 -0.052 0.000 0.889 305 L HN 0.502 nan 8.230 nan 0.000 0.433 306 S N -1.249 114.383 115.700 -0.115 0.000 2.353 306 S HA -0.251 4.219 4.470 0.000 0.000 0.222 306 S C 1.846 176.359 174.600 -0.145 0.000 1.035 306 S CA 1.318 59.467 58.200 -0.085 0.000 1.025 306 S CB -0.995 62.200 63.200 -0.008 0.000 0.902 306 S HN 0.542 nan 8.310 nan 0.000 0.440 307 D N 1.136 121.350 120.400 -0.310 0.000 2.123 307 D HA -0.086 4.554 4.640 0.000 0.000 0.196 307 D C 1.861 178.001 176.300 -0.265 0.000 0.992 307 D CA 0.945 54.741 54.000 -0.341 0.000 0.833 307 D CB -0.381 39.966 40.800 -0.754 0.000 0.954 307 D HN 0.276 nan 8.370 nan 0.000 0.455 308 L N 0.698 121.741 121.223 -0.299 0.000 1.955 308 L HA -0.119 4.221 4.340 0.000 0.000 0.213 308 L C 2.211 179.009 176.870 -0.119 0.000 1.072 308 L CA 1.676 56.401 54.840 -0.190 0.000 0.755 308 L CB -1.064 40.894 42.059 -0.168 0.000 0.888 308 L HN 0.212 nan 8.230 nan 0.000 0.432 309 I N 0.127 120.636 120.570 -0.103 0.000 2.185 309 I HA -0.412 3.758 4.170 0.000 0.000 0.246 309 I C 2.527 178.611 176.117 -0.054 0.000 1.088 309 I CA 1.985 63.246 61.300 -0.065 0.000 1.347 309 I CB -0.609 37.358 38.000 -0.053 0.000 1.041 309 I HN 0.606 nan 8.210 nan 0.000 0.415 310 N N 0.886 119.549 118.700 -0.061 0.000 2.058 310 N HA -0.223 4.517 4.740 0.000 0.000 0.191 310 N C 2.100 177.587 175.510 -0.038 0.000 1.037 310 N CA 1.228 54.254 53.050 -0.040 0.000 0.848 310 N CB 0.025 38.492 38.487 -0.032 0.000 1.021 310 N HN 0.199 nan 8.380 nan 0.000 0.422 311 R N 1.060 121.528 120.500 -0.054 0.000 2.091 311 R HA -0.016 4.324 4.340 0.000 0.000 0.238 311 R C 2.241 178.520 176.300 -0.036 0.000 1.136 311 R CA 0.886 56.959 56.100 -0.045 0.000 0.959 311 R CB -0.658 29.605 30.300 -0.062 0.000 0.856 311 R HN 0.378 nan 8.270 nan 0.000 0.437 312 R N -0.098 120.378 120.500 -0.041 0.000 2.092 312 R HA 0.006 4.346 4.340 0.000 0.000 0.231 312 R C 0.555 176.842 176.300 -0.023 0.000 1.119 312 R CA 0.692 56.773 56.100 -0.031 0.000 0.970 312 R CB -0.395 29.884 30.300 -0.035 0.000 0.864 312 R HN 0.131 nan 8.270 nan 0.000 0.440 313 T N 1.823 116.363 114.554 -0.023 0.000 2.899 313 T HA 0.066 4.416 4.350 0.000 0.000 0.295 313 T C 0.429 175.122 174.700 -0.012 0.000 1.033 313 T CA -0.294 61.797 62.100 -0.016 0.000 1.084 313 T CB 1.409 70.267 68.868 -0.016 0.000 0.979 313 T HN 0.031 nan 8.240 nan 0.000 0.532 314 Q N 1.578 121.373 119.800 -0.009 0.000 2.421 314 Q HA 0.148 4.488 4.340 0.000 0.000 0.255 314 Q C 0.263 176.261 176.000 -0.004 0.000 1.013 314 Q CA 0.277 56.076 55.803 -0.006 0.000 0.895 314 Q CB 0.694 29.430 28.738 -0.004 0.000 1.271 314 Q HN 0.425 nan 8.270 nan 0.000 0.460 315 R N 0.889 121.387 120.500 -0.003 0.000 2.428 315 R HA 0.401 4.741 4.340 0.000 0.000 0.294 315 R C -1.037 175.263 176.300 0.000 0.000 1.000 315 R CA -0.451 55.649 56.100 -0.001 0.000 0.960 315 R CB 0.948 31.248 30.300 0.000 0.000 1.076 315 R HN 0.332 nan 8.270 nan 0.000 0.475 316 V N 2.685 122.600 119.914 0.001 0.000 2.370 316 V HA 0.178 4.298 4.120 0.000 0.000 0.283 316 V C -0.197 175.898 176.094 0.003 0.000 1.023 316 V CA -0.932 61.369 62.300 0.002 0.000 0.857 316 V CB 1.418 33.242 31.823 0.002 0.000 0.985 316 V HN 0.647 nan 8.190 nan 0.000 0.443 317 D N 3.711 124.112 120.400 0.003 0.000 2.396 317 D HA 0.623 5.263 4.640 0.000 0.000 0.225 317 D C 0.150 176.452 176.300 0.003 0.000 1.121 317 D CA 0.368 54.370 54.000 0.003 0.000 0.853 317 D CB 1.360 42.162 40.800 0.003 0.000 1.043 317 D HN 0.849 nan 8.370 nan 0.000 0.500 318 G N 2.443 111.245 108.800 0.003 0.000 2.684 318 G HA2 0.312 4.272 3.960 0.000 0.000 0.290 318 G HA3 0.312 4.272 3.960 0.000 0.000 0.290 318 G C -0.854 174.048 174.900 0.004 0.000 1.425 318 G CA -0.782 44.320 45.100 0.003 0.000 0.822 318 G HN 0.422 nan 8.290 nan 0.000 0.482 319 Q N 0.794 120.597 119.800 0.004 0.000 2.492 319 Q HA -0.015 4.325 4.340 0.000 0.000 0.366 319 Q C -1.856 174.147 176.000 0.005 0.000 1.172 319 Q CA 0.052 55.857 55.803 0.004 0.000 1.089 319 Q CB 0.288 29.029 28.738 0.004 0.000 1.174 319 Q HN 0.301 nan 8.270 nan 0.000 0.421 320 P HA -0.067 nan 4.420 nan 0.000 0.264 320 P C -0.420 176.883 177.300 0.006 0.000 1.236 320 P CA 0.382 63.485 63.100 0.006 0.000 0.811 320 P CB 0.546 32.249 31.700 0.005 0.000 0.840 321 M N 3.124 122.728 119.600 0.007 0.000 2.383 321 M HA 0.317 4.797 4.480 0.000 0.000 0.247 321 M C 0.507 176.812 176.300 0.009 0.000 1.117 321 M CA -0.084 55.221 55.300 0.008 0.000 0.995 321 M CB -0.030 32.575 32.600 0.008 0.000 1.480 321 M HN 0.325 nan 8.290 nan 0.000 0.485 322 I N -1.145 119.430 120.570 0.008 0.000 2.894 322 I HA 0.620 4.790 4.170 0.000 0.000 0.302 322 I C 0.589 176.710 176.117 0.007 0.000 1.188 322 I CA -0.305 61.000 61.300 0.008 0.000 1.014 322 I CB 2.331 40.336 38.000 0.009 0.000 1.242 322 I HN 0.426 nan 8.210 nan 0.000 0.430 323 G N 3.997 112.801 108.800 0.008 0.000 2.527 323 G HA2 -0.250 3.710 3.960 0.000 0.000 0.227 323 G HA3 -0.250 3.710 3.960 0.000 0.000 0.227 323 G C 0.342 175.246 174.900 0.006 0.000 1.291 323 G CA 0.199 45.303 45.100 0.007 0.000 0.904 323 G HN 0.548 nan 8.290 nan 0.000 0.577 324 M N 0.371 119.973 119.600 0.004 0.000 2.476 324 M HA 0.040 4.520 4.480 0.000 0.000 0.262 324 M C 1.840 178.142 176.300 0.004 0.000 1.079 324 M CA 1.862 57.164 55.300 0.003 0.000 1.104 324 M CB -0.169 32.431 32.600 0.001 0.000 1.409 324 M HN 0.407 nan 8.290 nan 0.000 0.467 325 S N -0.635 115.068 115.700 0.004 0.000 2.593 325 S HA 0.077 4.547 4.470 0.000 0.000 0.236 325 S C 0.453 175.057 174.600 0.006 0.000 0.991 325 S CA -0.296 57.907 58.200 0.004 0.000 0.963 325 S CB 0.122 63.324 63.200 0.004 0.000 0.865 325 S HN 0.446 nan 8.310 nan 0.000 0.488 326 S N 2.086 117.790 115.700 0.007 0.000 2.702 326 S HA -0.077 4.393 4.470 0.000 0.000 0.314 326 S C 0.741 175.346 174.600 0.008 0.000 1.244 326 S CA 0.120 58.325 58.200 0.008 0.000 1.058 326 S CB 0.281 63.487 63.200 0.010 0.000 0.783 326 S HN 0.505 nan 8.310 nan 0.000 0.503 327 Q N 3.100 122.905 119.800 0.008 0.000 2.212 327 Q HA 0.218 4.558 4.340 0.000 0.000 0.213 327 Q C -0.608 175.398 176.000 0.010 0.000 0.874 327 Q CA -0.184 55.623 55.803 0.008 0.000 0.965 327 Q CB 0.562 29.304 28.738 0.007 0.000 1.074 327 Q HN 0.519 nan 8.270 nan 0.000 0.473 328 V N 1.944 121.864 119.914 0.011 0.000 2.320 328 V HA 0.036 4.156 4.120 0.000 0.000 0.265 328 V C 0.973 177.075 176.094 0.014 0.000 1.048 328 V CA 0.106 62.414 62.300 0.013 0.000 0.865 328 V CB 0.957 32.788 31.823 0.013 0.000 1.043 328 V HN 0.350 nan 8.190 nan 0.000 0.474 329 E N 3.305 123.513 120.200 0.015 0.000 2.274 329 E HA -0.004 4.346 4.350 0.000 0.000 0.194 329 E C 0.603 177.215 176.600 0.019 0.000 0.996 329 E CA 0.580 56.990 56.400 0.016 0.000 0.840 329 E CB 0.736 30.445 29.700 0.014 0.000 0.772 329 E HN 0.775 nan 8.360 nan 0.000 0.491 330 E N -0.825 119.388 120.200 0.022 0.000 2.389 330 E HA 0.284 4.634 4.350 0.000 0.000 0.281 330 E C -2.018 174.597 176.600 0.026 0.000 1.072 330 E CA -0.405 56.010 56.400 0.025 0.000 0.845 330 E CB 2.149 31.865 29.700 0.027 0.000 1.239 330 E HN -0.170 nan 8.360 nan 0.000 0.434 331 V N 3.151 123.079 119.914 0.024 0.000 2.817 331 V HA 0.577 4.697 4.120 0.000 0.000 0.303 331 V C -0.949 175.149 176.094 0.006 0.000 1.151 331 V CA -0.849 61.464 62.300 0.021 0.000 0.929 331 V CB 1.817 33.647 31.823 0.010 0.000 1.030 331 V HN 0.662 nan 8.190 nan 0.000 0.427 332 R N 3.129 123.645 120.500 0.027 0.000 2.837 332 R HA 0.957 5.297 4.340 0.000 0.000 0.271 332 R C -1.849 174.448 176.300 -0.005 0.000 0.993 332 R CA -0.797 55.279 56.100 -0.039 0.000 0.931 332 R CB 2.335 32.605 30.300 -0.049 0.000 1.206 332 R HN 0.352 nan 8.270 nan 0.000 0.474 333 V N 1.448 121.258 119.914 -0.174 0.000 2.841 333 V HA 0.506 4.626 4.120 0.000 0.000 0.310 333 V C -1.479 174.490 176.094 -0.208 0.000 1.090 333 V CA -0.866 61.406 62.300 -0.046 0.000 0.930 333 V CB 1.737 33.523 31.823 -0.063 0.000 1.014 333 V HN 0.660 nan 8.190 nan 0.000 0.425 334 Y N 1.055 121.346 120.300 -0.015 0.000 2.499 334 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 334 Y C 0.680 176.574 175.900 -0.010 0.000 0.987 334 Y CA -0.744 57.349 58.100 -0.012 0.000 1.044 334 Y CB 2.446 40.901 38.460 -0.007 0.000 1.245 334 Y HN 0.703 nan 8.280 nan 0.000 0.461 335 E N 0.347 120.633 120.200 0.142 0.000 2.694 335 E HA 0.102 4.452 4.350 0.000 0.000 0.224 335 E C -0.362 176.285 176.600 0.079 0.000 1.068 335 E CA 0.134 56.583 56.400 0.083 0.000 1.043 335 E CB 0.395 30.119 29.700 0.040 0.000 2.367 335 E HN 0.764 nan 8.360 nan 0.000 0.565 336 D N 0.233 120.670 120.400 0.061 0.000 2.311 336 D HA 0.161 4.801 4.640 0.000 0.000 0.284 336 D C 0.035 176.374 176.300 0.065 0.000 1.182 336 D CA 0.332 54.362 54.000 0.051 0.000 1.111 336 D CB -0.014 40.806 40.800 0.033 0.000 1.176 336 D HN 0.244 nan 8.370 nan 0.000 0.539 337 T N -2.393 112.190 114.554 0.048 0.000 2.906 337 T HA 0.683 5.033 4.350 0.000 0.000 0.295 337 T C -0.748 173.977 174.700 0.042 0.000 1.075 337 T CA -0.968 61.162 62.100 0.050 0.000 1.005 337 T CB 2.389 71.276 68.868 0.032 0.000 1.136 337 T HN 0.446 nan 8.240 nan 0.000 0.498 338 E N 0.244 120.471 120.200 0.045 0.000 2.408 338 E HA 0.383 4.733 4.350 0.000 0.000 0.275 338 E C -1.206 175.413 176.600 0.031 0.000 0.935 338 E CA -1.095 55.326 56.400 0.034 0.000 0.775 338 E CB 1.589 31.310 29.700 0.035 0.000 1.277 338 E HN 0.704 nan 8.360 nan 0.000 0.455 339 E N 1.112 121.326 120.200 0.024 0.000 2.442 339 E HA -0.001 4.349 4.350 0.000 0.000 0.262 339 E C 0.035 176.650 176.600 0.024 0.000 1.004 339 E CA -0.431 55.982 56.400 0.021 0.000 0.928 339 E CB 0.537 30.246 29.700 0.016 0.000 0.937 339 E HN 0.332 nan 8.360 nan 0.000 0.446 340 L N 4.817 126.053 121.223 0.022 0.000 2.737 340 L HA -0.011 4.329 4.340 0.000 0.000 0.275 340 L C -2.247 174.638 176.870 0.024 0.000 1.179 340 L CA -0.507 54.348 54.840 0.025 0.000 0.970 340 L CB -0.512 41.559 42.059 0.019 0.000 1.268 340 L HN 0.316 nan 8.230 nan 0.000 0.485 341 P HA 0.238 nan 4.420 nan 0.000 0.276 341 P C 0.794 178.107 177.300 0.022 0.000 1.243 341 P CA -0.031 63.084 63.100 0.025 0.000 0.768 341 P CB 1.227 32.945 31.700 0.029 0.000 0.856 342 G N 2.152 110.962 108.800 0.017 0.000 2.498 342 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 342 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 342 G C 0.246 175.155 174.900 0.015 0.000 1.119 342 G CA 0.460 45.569 45.100 0.015 0.000 0.766 342 G HN 0.481 nan 8.290 nan 0.000 0.552 343 D N -0.785 119.625 120.400 0.016 0.000 2.438 343 D HA 0.369 5.009 4.640 0.000 0.000 0.257 343 D C -1.624 174.688 176.300 0.021 0.000 1.148 343 D CA -2.337 51.673 54.000 0.016 0.000 0.902 343 D CB 1.683 42.490 40.800 0.012 0.000 1.062 343 D HN -0.074 nan 8.370 nan 0.000 0.518 344 P HA -0.073 nan 4.420 nan 0.000 0.216 344 P C 0.498 177.816 177.300 0.031 0.000 1.150 344 P CA 0.846 63.965 63.100 0.033 0.000 0.837 344 P CB 0.369 32.087 31.700 0.030 0.000 0.786 345 D N -0.985 119.428 120.400 0.023 0.000 2.336 345 D HA 0.014 4.654 4.640 0.000 0.000 0.229 345 D C 1.165 177.474 176.300 0.015 0.000 1.061 345 D CA 0.138 54.150 54.000 0.020 0.000 0.875 345 D CB -0.315 40.494 40.800 0.016 0.000 0.904 345 D HN 0.283 nan 8.370 nan 0.000 0.525 346 M N 0.162 119.771 119.600 0.014 0.000 2.198 346 M HA 0.087 4.567 4.480 0.000 0.000 0.292 346 M C -0.550 175.754 176.300 0.007 0.000 1.150 346 M CA 0.709 56.015 55.300 0.010 0.000 1.168 346 M CB 0.772 33.377 32.600 0.009 0.000 1.388 346 M HN -0.267 nan 8.290 nan 0.000 0.447 347 I N 1.518 122.094 120.570 0.010 0.000 2.499 347 I HA 0.413 4.583 4.170 0.000 0.000 0.288 347 I C -0.755 175.379 176.117 0.027 0.000 1.048 347 I CA -0.817 60.495 61.300 0.020 0.000 1.062 347 I CB 2.086 40.111 38.000 0.041 0.000 1.238 347 I HN 0.724 nan 8.210 nan 0.000 0.426 348 R N 4.275 124.779 120.500 0.007 0.000 2.532 348 R HA 0.596 4.936 4.340 0.000 0.000 0.295 348 R C -1.753 174.573 176.300 0.042 0.000 0.968 348 R CA -0.651 55.449 56.100 -0.001 0.000 0.916 348 R CB 1.183 31.439 30.300 -0.074 0.000 1.124 348 R HN 0.464 nan 8.270 nan 0.000 0.463 349 Y N 2.904 123.171 120.300 -0.055 0.000 2.358 349 Y HA 0.392 4.942 4.550 0.000 0.000 0.324 349 Y C -0.936 174.929 175.900 -0.057 0.000 1.123 349 Y CA -0.732 57.334 58.100 -0.056 0.000 1.067 349 Y CB 1.307 39.735 38.460 -0.054 0.000 1.230 349 Y HN 0.524 nan 8.280 nan 0.000 0.429 350 I N 7.163 127.582 120.570 -0.251 0.000 2.278 350 I HA 0.025 4.195 4.170 0.000 0.000 0.296 350 I C 0.519 176.642 176.117 0.010 0.000 1.121 350 I CA -0.166 61.074 61.300 -0.100 0.000 1.267 350 I CB 0.119 38.034 38.000 -0.142 0.000 1.447 350 I HN 0.767 nan 8.210 nan 0.000 0.509 351 D N 6.266 126.730 120.400 0.106 0.000 2.144 351 D HA -0.252 4.388 4.640 0.000 0.000 0.247 351 D C 1.103 177.316 176.300 -0.146 0.000 1.166 351 D CA 1.723 55.754 54.000 0.051 0.000 1.014 351 D CB 0.073 40.835 40.800 -0.063 0.000 1.532 351 D HN 0.412 nan 8.370 nan 0.000 0.551 352 E N -0.500 119.414 120.200 -0.477 0.000 2.065 352 E HA 0.092 4.442 4.350 0.000 0.000 0.191 352 E C 1.823 177.844 176.600 -0.966 0.000 0.960 352 E CA 0.762 56.556 56.400 -1.009 0.000 0.824 352 E CB -0.037 28.450 29.700 -2.022 0.000 0.793 352 E HN 0.625 nan 8.360 nan 0.000 0.459 353 F N -1.474 118.490 119.950 0.023 0.000 2.960 353 F HA 0.363 4.890 4.527 0.000 0.000 0.403 353 F C 0.944 176.747 175.800 0.006 0.000 0.955 353 F CA -0.478 57.526 58.000 0.008 0.000 1.010 353 F CB -0.053 38.949 39.000 0.004 0.000 1.255 353 F HN -0.067 nan 8.300 nan 0.000 0.559 354 G N 2.234 111.131 108.800 0.163 0.000 2.327 354 G HA2 0.428 4.388 3.960 0.000 0.000 0.302 354 G HA3 0.428 4.388 3.960 0.000 0.000 0.302 354 G C -0.597 174.335 174.900 0.054 0.000 1.113 354 G CA -0.243 44.929 45.100 0.120 0.000 0.921 354 G HN 0.164 nan 8.290 nan 0.000 0.425 355 Q N 1.005 120.830 119.800 0.042 0.000 2.286 355 Q HA 0.233 4.573 4.340 0.000 0.000 0.290 355 Q C 0.586 176.603 176.000 0.029 0.000 1.049 355 Q CA 0.567 56.382 55.803 0.020 0.000 0.923 355 Q CB 0.510 29.250 28.738 0.004 0.000 1.183 355 Q HN 0.636 nan 8.270 nan 0.000 0.383 356 T N 0.179 114.759 114.554 0.043 0.000 2.809 356 T HA 0.412 4.762 4.350 0.000 0.000 0.296 356 T C -0.242 174.482 174.700 0.040 0.000 1.015 356 T CA -0.944 61.181 62.100 0.041 0.000 0.954 356 T CB 1.248 70.142 68.868 0.043 0.000 0.950 356 T HN 0.384 nan 8.240 nan 0.000 0.450 357 T N 3.805 118.372 114.554 0.022 0.000 2.897 357 T HA 0.638 4.988 4.350 0.000 0.000 0.294 357 T C -0.070 174.638 174.700 0.015 0.000 1.004 357 T CA -0.444 61.666 62.100 0.016 0.000 1.106 357 T CB 1.177 70.051 68.868 0.009 0.000 0.949 357 T HN 0.842 nan 8.240 nan 0.000 0.520 358 T N 1.606 116.167 114.554 0.013 0.000 3.003 358 T HA 0.328 4.678 4.350 0.000 0.000 0.354 358 T C -0.658 174.045 174.700 0.005 0.000 1.651 358 T CA -1.059 61.045 62.100 0.006 0.000 1.103 358 T CB 1.403 70.270 68.868 -0.000 0.000 1.450 358 T HN 0.776 nan 8.240 nan 0.000 0.484 359 R N 1.820 122.320 120.500 0.001 0.000 2.546 359 R HA 0.723 5.063 4.340 0.000 0.000 0.266 359 R C 0.042 176.341 176.300 -0.002 0.000 1.086 359 R CA -0.897 55.204 56.100 0.002 0.000 1.160 359 R CB 0.853 31.154 30.300 0.002 0.000 1.138 359 R HN 0.577 nan 8.270 nan 0.000 0.567 360 M N 2.196 121.796 119.600 0.000 0.000 2.162 360 M HA 0.070 4.550 4.480 0.000 0.000 0.356 360 M C -0.083 176.215 176.300 -0.005 0.000 1.303 360 M CA 0.143 55.441 55.300 -0.002 0.000 1.116 360 M CB 1.115 33.717 32.600 0.002 0.000 1.632 360 M HN 0.588 nan 8.290 nan 0.000 0.469 361 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 361 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 361 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481