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 2iy9_1_A DATA FIRST_RESID 23 DATA SEQUENCE KPWYFDAIGL TETTMSLTDK NTPVVVSVVD SGVAFIGGLS DSEFAKFSFT DATA SEQUENCE QDGSPFPVKK SEALYIHGTA MASLIASRYG IYGVYPHALI SSRRVIPDGV DATA SEQUENCE QDSWIRAIES IMSNVFLAPG EEKIINISGG QKGVXSASVW TELLSRMGRN DATA SEQUENCE NDRLIVAAVG NDGADIRKLS AQQRIWPAAY HPVSSVNKKQ DPVIRVAALA DATA SEQUENCE QYRKGETPVL HGGGITGSRF GNNWVDIAAP GQNITFLRPD AKTGTGSGTS DATA SEQUENCE EATAIVSGVL AAMTScNPRA TATELKRTLL ESADKYPSLV DKVTEGRVLN DATA SEQUENCE AEKAISMFcK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.091 176.600 -0.849 0.000 0.988 23 K CA 0.000 55.525 56.287 -1.270 0.000 0.838 23 K CB 0.000 31.320 32.500 -1.967 0.000 1.064 24 P HA -0.035 nan 4.420 nan 0.000 0.272 24 P C 0.717 177.704 177.300 -0.522 0.000 1.240 24 P CA -0.287 62.438 63.100 -0.625 0.000 0.791 24 P CB 0.063 31.262 31.700 -0.834 0.000 0.978 25 W N 2.173 123.327 121.300 -0.244 0.000 2.308 25 W HA -0.277 4.378 4.660 -0.009 0.000 0.301 25 W C 1.427 177.889 176.519 -0.096 0.000 1.220 25 W CA 1.353 58.619 57.345 -0.132 0.000 1.240 25 W CB -1.843 27.586 29.460 -0.051 0.000 1.142 25 W HN 0.454 nan 8.180 nan 0.000 0.521 26 Y N -2.244 117.522 120.300 -0.890 0.000 2.561 26 Y HA 0.091 4.636 4.550 -0.007 0.000 0.291 26 Y C 2.014 177.748 175.900 -0.276 0.000 1.141 26 Y CA 0.048 57.571 58.100 -0.962 0.000 1.303 26 Y CB -1.789 35.804 38.460 -1.444 0.000 1.015 26 Y HN -0.249 nan 8.280 nan 0.000 0.547 27 F N 1.753 121.378 119.950 -0.541 0.000 2.051 27 F HA -0.158 4.364 4.527 -0.009 0.000 0.296 27 F C 1.999 177.710 175.800 -0.147 0.000 1.122 27 F CA 1.589 59.412 58.000 -0.295 0.000 1.201 27 F CB -0.777 38.015 39.000 -0.346 0.000 0.978 27 F HN 0.082 nan 8.300 nan 0.000 0.472 28 D N -0.258 120.179 120.400 0.062 0.000 2.144 28 D HA -0.105 4.530 4.640 -0.008 0.000 0.200 28 D C 2.299 178.630 176.300 0.050 0.000 0.978 28 D CA 1.294 55.323 54.000 0.048 0.000 0.833 28 D CB -0.608 40.218 40.800 0.043 0.000 0.961 28 D HN 0.208 nan 8.370 nan 0.000 0.470 29 A N 0.950 123.788 122.820 0.030 0.000 1.933 29 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 29 A C 2.165 179.806 177.584 0.096 0.000 1.175 29 A CA 1.278 53.318 52.037 0.004 0.000 0.628 29 A CB -0.688 18.173 19.000 -0.232 0.000 0.814 29 A HN 0.457 nan 8.150 nan 0.000 0.444 30 I N -5.160 115.437 120.570 0.045 0.000 3.956 30 I HA 0.504 4.669 4.170 -0.008 0.000 0.333 30 I C 1.049 177.184 176.117 0.030 0.000 1.302 30 I CA 0.567 61.907 61.300 0.067 0.000 1.122 30 I CB 0.059 38.072 38.000 0.021 0.000 1.013 30 I HN 0.358 nan 8.210 nan 0.000 0.405 31 G N 2.582 111.397 108.800 0.024 0.000 2.160 31 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.244 31 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.244 31 G C -0.144 174.745 174.900 -0.019 0.000 1.022 31 G CA 0.178 45.289 45.100 0.019 0.000 0.741 31 G HN 0.372 nan 8.290 nan 0.000 0.508 32 L N 2.797 123.977 121.223 -0.072 0.000 2.480 32 L HA 0.490 4.825 4.340 -0.008 0.000 0.243 32 L C 1.393 178.253 176.870 -0.016 0.000 1.315 32 L CA 0.533 55.290 54.840 -0.139 0.000 1.231 32 L CB -0.411 41.372 42.059 -0.461 0.000 1.444 32 L HN 0.451 nan 8.230 nan 0.000 0.409 33 T N -2.729 111.838 114.554 0.022 0.000 2.862 33 T HA 0.314 4.659 4.350 -0.008 0.000 0.276 33 T C 1.145 175.884 174.700 0.064 0.000 0.974 33 T CA -0.556 61.576 62.100 0.054 0.000 0.966 33 T CB 1.060 69.952 68.868 0.041 0.000 1.072 33 T HN 0.326 nan 8.240 nan 0.000 0.538 34 E N 0.607 120.847 120.200 0.067 0.000 2.058 34 E HA -0.112 4.233 4.350 -0.008 0.000 0.194 34 E C 2.416 179.056 176.600 0.066 0.000 0.997 34 E CA 2.164 58.607 56.400 0.071 0.000 0.801 34 E CB -1.059 28.677 29.700 0.059 0.000 0.746 34 E HN 0.927 nan 8.360 nan 0.000 0.450 35 T N -2.152 112.434 114.554 0.052 0.000 2.867 35 T HA -0.110 4.235 4.350 -0.008 0.000 0.268 35 T C 1.989 176.719 174.700 0.049 0.000 1.057 35 T CA 1.583 63.711 62.100 0.048 0.000 1.136 35 T CB -0.688 68.203 68.868 0.038 0.000 0.874 35 T HN 0.039 nan 8.240 nan 0.000 0.466 36 T N 2.447 117.028 114.554 0.044 0.000 2.708 36 T HA -0.010 4.335 4.350 -0.008 0.000 0.266 36 T C 1.957 176.689 174.700 0.054 0.000 1.037 36 T CA 1.529 63.651 62.100 0.037 0.000 1.146 36 T CB -0.319 68.559 68.868 0.017 0.000 0.865 36 T HN 0.230 nan 8.240 nan 0.000 0.435 37 M N 1.904 121.549 119.600 0.075 0.000 2.296 37 M HA 0.017 4.492 4.480 -0.008 0.000 0.265 37 M C 2.645 179.033 176.300 0.147 0.000 1.064 37 M CA 1.086 56.460 55.300 0.123 0.000 1.109 37 M CB -1.691 30.994 32.600 0.142 0.000 1.396 37 M HN 0.400 nan 8.290 nan 0.000 0.430 38 S N 0.400 116.166 115.700 0.111 0.000 2.442 38 S HA -0.075 4.390 4.470 -0.008 0.000 0.236 38 S C 1.869 176.523 174.600 0.090 0.000 1.007 38 S CA 0.813 59.074 58.200 0.102 0.000 0.965 38 S CB -0.830 62.415 63.200 0.075 0.000 0.773 38 S HN 0.565 nan 8.310 nan 0.000 0.504 39 L N 2.038 123.308 121.223 0.079 0.000 2.478 39 L HA 0.084 4.419 4.340 -0.008 0.000 0.223 39 L C 1.511 178.426 176.870 0.075 0.000 1.140 39 L CA 0.666 55.544 54.840 0.064 0.000 0.842 39 L CB -1.290 40.799 42.059 0.050 0.000 0.953 39 L HN 0.491 nan 8.230 nan 0.000 0.452 40 T N -3.325 111.293 114.554 0.106 0.000 2.882 40 T HA 0.126 4.471 4.350 -0.008 0.000 0.287 40 T C -0.120 174.667 174.700 0.145 0.000 1.014 40 T CA -0.756 61.416 62.100 0.120 0.000 1.049 40 T CB 1.894 70.862 68.868 0.166 0.000 1.001 40 T HN -0.057 nan 8.240 nan 0.000 0.525 41 D N 0.909 121.390 120.400 0.135 0.000 2.473 41 D HA 0.155 4.790 4.640 -0.008 0.000 0.226 41 D C 1.091 177.459 176.300 0.114 0.000 1.089 41 D CA -0.761 53.299 54.000 0.099 0.000 0.883 41 D CB 0.973 41.816 40.800 0.072 0.000 1.029 41 D HN 0.807 nan 8.370 nan 0.000 0.517 42 K N 2.528 122.936 120.400 0.012 0.000 2.504 42 K HA -0.002 4.313 4.320 -0.008 0.000 0.195 42 K C 0.464 176.992 176.600 -0.120 0.000 1.036 42 K CA 0.405 56.571 56.287 -0.202 0.000 0.984 42 K CB 0.219 32.271 32.500 -0.748 0.000 0.788 42 K HN 0.085 nan 8.250 nan 0.000 0.488 43 N N 0.872 119.549 118.700 -0.039 0.000 2.412 43 N HA -0.014 4.721 4.740 -0.008 0.000 0.184 43 N C -0.365 175.156 175.510 0.017 0.000 1.101 43 N CA 0.540 53.581 53.050 -0.015 0.000 0.881 43 N CB 0.585 39.068 38.487 -0.006 0.000 0.969 43 N HN 0.118 nan 8.380 nan 0.000 0.459 44 T N 3.285 117.865 114.554 0.043 0.000 2.753 44 T HA 0.331 4.676 4.350 -0.008 0.000 0.297 44 T C -2.514 172.231 174.700 0.075 0.000 0.981 44 T CA -1.287 60.848 62.100 0.058 0.000 0.956 44 T CB 1.960 70.869 68.868 0.067 0.000 0.936 44 T HN -0.047 nan 8.240 nan 0.000 0.463 45 P HA 0.308 nan 4.420 nan 0.000 0.271 45 P C -1.046 176.278 177.300 0.039 0.000 1.216 45 P CA -0.364 62.765 63.100 0.049 0.000 0.771 45 P CB 0.597 32.317 31.700 0.034 0.000 0.864 46 V N 4.563 124.516 119.914 0.065 0.000 2.525 46 V HA 0.278 4.393 4.120 -0.008 0.000 0.299 46 V C -0.214 175.879 176.094 -0.001 0.000 1.034 46 V CA -0.627 61.704 62.300 0.053 0.000 0.863 46 V CB 2.307 34.234 31.823 0.173 0.000 0.999 46 V HN 0.195 nan 8.190 nan 0.000 0.423 47 V N 5.686 125.532 119.914 -0.113 0.000 2.384 47 V HA 0.449 4.565 4.120 -0.008 0.000 0.287 47 V C -0.072 175.988 176.094 -0.056 0.000 1.020 47 V CA -0.654 61.551 62.300 -0.159 0.000 0.850 47 V CB 1.872 33.375 31.823 -0.533 0.000 0.987 47 V HN 0.600 nan 8.190 nan 0.000 0.436 48 V N 3.767 123.696 119.914 0.026 0.000 2.465 48 V HA 0.315 4.430 4.120 -0.008 0.000 0.279 48 V C 0.668 176.811 176.094 0.081 0.000 1.045 48 V CA -0.093 62.237 62.300 0.049 0.000 0.938 48 V CB 1.787 33.651 31.823 0.068 0.000 0.986 48 V HN 0.888 nan 8.190 nan 0.000 0.467 49 S N 4.027 119.772 115.700 0.074 0.000 2.505 49 S HA 0.379 4.845 4.470 -0.008 0.000 0.276 49 S C -0.384 174.284 174.600 0.114 0.000 1.274 49 S CA -0.431 57.834 58.200 0.108 0.000 1.053 49 S CB 0.662 63.909 63.200 0.080 0.000 0.919 49 S HN 0.508 nan 8.310 nan 0.000 0.490 50 V N 7.106 127.105 119.914 0.142 0.000 2.275 50 V HA 0.293 4.408 4.120 -0.008 0.000 0.272 50 V C -0.374 175.799 176.094 0.133 0.000 1.028 50 V CA -0.652 61.722 62.300 0.123 0.000 0.810 50 V CB 1.298 33.180 31.823 0.098 0.000 1.043 50 V HN 0.735 nan 8.190 nan 0.000 0.453 51 V N 5.060 125.061 119.914 0.144 0.000 2.353 51 V HA 0.519 4.634 4.120 -0.008 0.000 0.264 51 V C 0.075 176.260 176.094 0.151 0.000 1.049 51 V CA 0.278 62.660 62.300 0.136 0.000 0.896 51 V CB 0.753 32.687 31.823 0.185 0.000 1.025 51 V HN 0.918 nan 8.190 nan 0.000 0.475 52 D N 2.499 122.922 120.400 0.038 0.000 3.734 52 D HA 0.104 4.739 4.640 -0.008 0.000 0.350 52 D C 0.823 177.118 176.300 -0.009 0.000 1.511 52 D CA 0.335 54.378 54.000 0.072 0.000 0.956 52 D CB 1.588 42.481 40.800 0.154 0.000 1.470 52 D HN 0.396 nan 8.370 nan 0.000 0.598 53 S N -0.172 115.562 115.700 0.057 0.000 2.605 53 S HA 0.509 4.974 4.470 -0.008 0.000 0.217 53 S C 0.830 175.452 174.600 0.038 0.000 0.958 53 S CA 0.899 59.121 58.200 0.036 0.000 0.919 53 S CB 0.129 63.376 63.200 0.078 0.000 0.780 53 S HN 0.991 nan 8.310 nan 0.000 0.507 54 G N -0.027 108.789 108.800 0.026 0.000 2.650 54 G HA2 0.080 4.035 3.960 -0.008 0.000 0.686 54 G HA3 0.080 4.035 3.960 -0.008 0.000 0.686 54 G C -1.154 173.719 174.900 -0.044 0.000 1.205 54 G CA -0.595 44.516 45.100 0.018 0.000 0.781 54 G HN 0.791 nan 8.290 nan 0.000 0.648 55 V N 1.063 120.918 119.914 -0.100 0.000 2.540 55 V HA 0.790 4.905 4.120 -0.008 0.000 0.302 55 V C 0.761 176.635 176.094 -0.367 0.000 1.035 55 V CA -0.141 61.953 62.300 -0.343 0.000 0.873 55 V CB 1.729 33.176 31.823 -0.626 0.000 0.992 55 V HN 2.090 nan 8.190 nan 0.000 0.428 56 A N 4.655 127.277 122.820 -0.331 0.000 2.316 56 A HA 0.686 5.001 4.320 -0.008 0.000 0.311 56 A C -0.489 176.939 177.584 -0.260 0.000 1.339 56 A CA -0.210 51.722 52.037 -0.175 0.000 0.960 56 A CB -0.342 18.577 19.000 -0.135 0.000 1.152 56 A HN 0.668 nan 8.150 nan 0.000 0.547 57 F N 3.785 123.769 119.950 0.056 0.000 2.661 57 F HA 0.337 4.860 4.527 -0.007 0.000 0.356 57 F C 0.352 176.161 175.800 0.015 0.000 1.244 57 F CA -0.200 57.819 58.000 0.032 0.000 1.290 57 F CB -0.507 38.524 39.000 0.051 0.000 1.677 57 F HN 0.558 nan 8.300 nan 0.000 0.649 58 I N -1.991 118.624 120.570 0.076 0.000 3.108 58 I HA 0.987 5.152 4.170 -0.008 0.000 0.312 58 I C 0.678 176.795 176.117 -0.001 0.000 1.095 58 I CA -0.864 60.466 61.300 0.050 0.000 1.000 58 I CB 1.093 39.108 38.000 0.026 0.000 1.229 58 I HN 0.411 nan 8.210 nan 0.000 0.454 59 G N 1.828 110.643 108.800 0.025 0.000 2.611 59 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.301 59 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.301 59 G C 0.881 175.586 174.900 -0.325 0.000 1.233 59 G CA 0.774 45.868 45.100 -0.009 0.000 0.993 59 G HN 1.730 nan 8.290 nan 0.000 0.553 60 G N -0.376 108.048 108.800 -0.626 0.000 2.527 60 G HA2 0.167 4.122 3.960 -0.008 0.000 0.219 60 G HA3 0.167 4.122 3.960 -0.008 0.000 0.219 60 G C 1.517 176.125 174.900 -0.486 0.000 1.117 60 G CA 1.241 45.728 45.100 -1.022 0.000 0.759 60 G HN 0.714 nan 8.290 nan 0.000 0.556 61 L N 0.392 121.482 121.223 -0.223 0.000 2.628 61 L HA 0.173 4.508 4.340 -0.008 0.000 0.229 61 L C 2.407 179.354 176.870 0.130 0.000 1.137 61 L CA -0.230 54.606 54.840 -0.006 0.000 0.909 61 L CB 0.320 42.382 42.059 0.004 0.000 1.137 61 L HN 0.079 nan 8.230 nan 0.000 0.470 62 S N 0.185 115.907 115.700 0.036 0.000 2.400 62 S HA -0.149 4.317 4.470 -0.008 0.000 0.232 62 S C 0.946 175.608 174.600 0.103 0.000 1.025 62 S CA 1.338 59.603 58.200 0.108 0.000 0.993 62 S CB -0.057 63.216 63.200 0.122 0.000 0.808 62 S HN 0.460 nan 8.310 nan 0.000 0.478 63 D N -0.040 120.408 120.400 0.080 0.000 2.501 63 D HA 0.279 4.914 4.640 -0.008 0.000 0.226 63 D C 0.513 176.839 176.300 0.043 0.000 1.198 63 D CA 0.091 54.123 54.000 0.054 0.000 0.830 63 D CB 0.605 41.446 40.800 0.068 0.000 1.014 63 D HN 0.173 nan 8.370 nan 0.000 0.496 64 S N 0.073 115.824 115.700 0.083 0.000 2.517 64 S HA -0.013 4.452 4.470 -0.008 0.000 0.214 64 S C 0.897 175.500 174.600 0.005 0.000 0.991 64 S CA -0.302 57.971 58.200 0.121 0.000 0.906 64 S CB 0.894 64.248 63.200 0.257 0.000 0.789 64 S HN 0.270 nan 8.310 nan 0.000 0.513 65 E N 0.623 120.595 120.200 -0.381 0.000 2.324 65 E HA 0.086 4.432 4.350 -0.008 0.000 0.271 65 E C 0.175 176.633 176.600 -0.237 0.000 1.028 65 E CA -0.189 55.726 56.400 -0.809 0.000 0.890 65 E CB 0.356 29.218 29.700 -1.397 0.000 1.004 65 E HN 0.287 nan 8.360 nan 0.000 0.431 66 F N 4.684 124.505 119.950 -0.215 0.000 2.315 66 F HA 0.434 4.956 4.527 -0.008 0.000 0.284 66 F C 0.028 175.772 175.800 -0.094 0.000 1.049 66 F CA 0.785 58.733 58.000 -0.088 0.000 1.323 66 F CB 0.497 39.507 39.000 0.016 0.000 1.113 66 F HN 0.494 nan 8.300 nan 0.000 0.544 67 A N 0.229 123.034 122.820 -0.025 0.000 2.599 67 A HA 0.640 4.955 4.320 -0.008 0.000 0.290 67 A C -1.549 176.013 177.584 -0.037 0.000 1.101 67 A CA -0.687 51.246 52.037 -0.174 0.000 0.674 67 A CB 1.241 20.174 19.000 -0.111 0.000 1.277 67 A HN 0.234 nan 8.150 nan 0.000 0.419 68 K N 0.120 120.367 120.400 -0.255 0.000 2.501 68 K HA 0.799 5.114 4.320 -0.008 0.000 0.252 68 K C -1.946 174.404 176.600 -0.417 0.000 0.934 68 K CA -0.480 55.739 56.287 -0.113 0.000 0.797 68 K CB 1.757 34.227 32.500 -0.049 0.000 1.270 68 K HN 0.431 nan 8.250 nan 0.000 0.431 69 F N 0.200 120.107 119.950 -0.072 0.000 2.588 69 F HA 0.432 4.954 4.527 -0.008 0.000 0.314 69 F C -0.014 175.615 175.800 -0.285 0.000 1.069 69 F CA -0.967 56.915 58.000 -0.197 0.000 0.931 69 F CB 2.673 41.605 39.000 -0.114 0.000 1.260 69 F HN 0.579 nan 8.300 nan 0.000 0.465 70 S N 1.230 116.755 115.700 -0.292 0.000 2.454 70 S HA 0.612 5.077 4.470 -0.008 0.000 0.306 70 S C -0.781 173.418 174.600 -0.669 0.000 1.100 70 S CA -0.321 57.689 58.200 -0.318 0.000 1.087 70 S CB 0.284 63.348 63.200 -0.227 0.000 1.019 70 S HN 0.491 nan 8.310 nan 0.000 0.480 71 F N 2.446 122.379 119.950 -0.027 0.000 2.835 71 F HA 0.251 4.774 4.527 -0.008 0.000 0.342 71 F C 0.995 176.749 175.800 -0.076 0.000 1.202 71 F CA -0.549 57.416 58.000 -0.057 0.000 1.240 71 F CB 0.541 39.484 39.000 -0.094 0.000 1.005 71 F HN 0.534 nan 8.300 nan 0.000 0.507 72 T N -3.914 110.651 114.554 0.018 0.000 2.950 72 T HA 0.301 4.647 4.350 -0.008 0.000 0.288 72 T C 0.849 175.547 174.700 -0.003 0.000 1.035 72 T CA -0.632 61.471 62.100 0.005 0.000 1.028 72 T CB 1.911 70.776 68.868 -0.004 0.000 1.109 72 T HN 0.173 nan 8.240 nan 0.000 0.514 73 Q N 0.207 120.009 119.800 0.004 0.000 2.369 73 Q HA -0.051 4.285 4.340 -0.008 0.000 0.206 73 Q C 1.181 177.182 176.000 0.001 0.000 0.963 73 Q CA 1.175 56.980 55.803 0.004 0.000 0.894 73 Q CB -0.066 28.678 28.738 0.010 0.000 0.965 73 Q HN 0.823 nan 8.270 nan 0.000 0.475 74 D N -1.180 119.222 120.400 0.003 0.000 2.340 74 D HA 0.011 4.646 4.640 -0.008 0.000 0.220 74 D C 1.159 177.457 176.300 -0.003 0.000 1.039 74 D CA 0.793 54.798 54.000 0.008 0.000 0.866 74 D CB -0.153 40.661 40.800 0.022 0.000 0.913 74 D HN 0.213 nan 8.370 nan 0.000 0.523 75 G N -0.153 108.633 108.800 -0.025 0.000 2.166 75 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.260 75 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.260 75 G C 0.260 175.119 174.900 -0.068 0.000 0.986 75 G CA 0.594 45.662 45.100 -0.053 0.000 0.683 75 G HN 0.667 nan 8.290 nan 0.000 0.527 76 S N 0.631 116.306 115.700 -0.041 0.000 2.480 76 S HA 0.657 5.122 4.470 -0.008 0.000 0.286 76 S C -0.514 174.005 174.600 -0.135 0.000 1.180 76 S CA -0.885 57.290 58.200 -0.041 0.000 1.075 76 S CB 1.818 65.069 63.200 0.085 0.000 0.996 76 S HN 0.101 nan 8.310 nan 0.000 0.487 77 P HA 0.165 nan 4.420 nan 0.000 0.245 77 P C -0.383 176.696 177.300 -0.367 0.000 1.206 77 P CA 0.120 62.977 63.100 -0.405 0.000 0.781 77 P CB -0.017 31.319 31.700 -0.607 0.000 0.994 78 F N 2.719 122.695 119.950 0.043 0.000 2.399 78 F HA 0.443 4.964 4.527 -0.008 0.000 0.328 78 F C -1.712 174.128 175.800 0.066 0.000 1.084 78 F CA -3.123 54.910 58.000 0.056 0.000 1.053 78 F CB -0.179 38.859 39.000 0.063 0.000 1.209 78 F HN -0.212 nan 8.300 nan 0.000 0.502 79 P HA 0.241 nan 4.420 nan 0.000 0.274 79 P C -0.869 176.634 177.300 0.338 0.000 1.231 79 P CA -0.177 63.058 63.100 0.225 0.000 0.790 79 P CB 1.456 33.224 31.700 0.113 0.000 0.951 80 V N -0.688 119.397 119.914 0.286 0.000 3.019 80 V HA 0.530 4.645 4.120 -0.008 0.000 0.317 80 V C 0.887 177.062 176.094 0.136 0.000 1.094 80 V CA -0.882 61.530 62.300 0.188 0.000 1.000 80 V CB 1.704 33.588 31.823 0.102 0.000 1.060 80 V HN 0.258 nan 8.190 nan 0.000 0.443 81 K N 0.709 121.058 120.400 -0.085 0.000 2.437 81 K HA 0.321 4.636 4.320 -0.008 0.000 0.198 81 K C 1.934 178.495 176.600 -0.065 0.000 1.024 81 K CA 0.824 56.977 56.287 -0.222 0.000 1.148 81 K CB -0.448 31.836 32.500 -0.361 0.000 0.860 81 K HN 0.907 nan 8.250 nan 0.000 0.515 82 K N 0.043 120.444 120.400 0.001 0.000 2.074 82 K HA -0.067 4.248 4.320 -0.008 0.000 0.209 82 K C 1.122 177.739 176.600 0.028 0.000 1.048 82 K CA 2.049 58.346 56.287 0.016 0.000 0.926 82 K CB -0.969 31.551 32.500 0.033 0.000 0.713 82 K HN 0.422 nan 8.250 nan 0.000 0.444 83 S N -0.486 115.247 115.700 0.055 0.000 2.541 83 S HA 0.550 5.015 4.470 -0.008 0.000 0.280 83 S C 0.630 175.296 174.600 0.109 0.000 1.112 83 S CA 0.173 58.413 58.200 0.067 0.000 0.925 83 S CB 1.799 65.039 63.200 0.067 0.000 1.067 83 S HN 0.265 nan 8.310 nan 0.000 0.479 84 E N 2.137 122.402 120.200 0.107 0.000 2.051 84 E HA -0.048 4.297 4.350 -0.008 0.000 0.192 84 E C 2.042 178.755 176.600 0.188 0.000 0.991 84 E CA 2.431 58.928 56.400 0.161 0.000 0.799 84 E CB -0.324 29.453 29.700 0.129 0.000 0.748 84 E HN 0.818 nan 8.360 nan 0.000 0.449 85 A N 0.103 123.004 122.820 0.136 0.000 1.883 85 A HA -0.165 4.151 4.320 -0.008 0.000 0.217 85 A C 2.187 179.848 177.584 0.128 0.000 1.186 85 A CA 1.725 53.836 52.037 0.123 0.000 0.624 85 A CB -0.776 18.274 19.000 0.084 0.000 0.822 85 A HN 0.330 nan 8.150 nan 0.000 0.444 86 L N -2.111 119.182 121.223 0.117 0.000 2.291 86 L HA -0.074 4.261 4.340 -0.008 0.000 0.214 86 L C 2.325 179.300 176.870 0.174 0.000 1.120 86 L CA 1.093 56.003 54.840 0.117 0.000 0.799 86 L CB -0.720 41.390 42.059 0.085 0.000 0.925 86 L HN 0.561 nan 8.230 nan 0.000 0.446 87 Y N 0.961 121.297 120.300 0.061 0.000 2.224 87 Y HA -0.212 4.332 4.550 -0.009 0.000 0.289 87 Y C 2.213 178.149 175.900 0.060 0.000 1.146 87 Y CA 1.801 59.936 58.100 0.058 0.000 1.182 87 Y CB -0.106 38.386 38.460 0.054 0.000 0.983 87 Y HN 0.305 nan 8.280 nan 0.000 0.524 88 I N -3.560 117.007 120.570 -0.006 0.000 3.462 88 I HA 0.060 4.225 4.170 -0.008 0.000 0.290 88 I C 2.146 178.197 176.117 -0.110 0.000 1.236 88 I CA 0.827 62.058 61.300 -0.114 0.000 1.418 88 I CB -0.648 37.367 38.000 0.024 0.000 1.102 88 I HN 0.018 nan 8.210 nan 0.000 0.441 89 H N 1.983 120.979 119.070 -0.124 0.000 2.293 89 H HA -0.013 4.539 4.556 -0.007 0.000 0.300 89 H C 2.330 177.574 175.328 -0.139 0.000 1.082 89 H CA 2.481 58.439 56.048 -0.150 0.000 1.308 89 H CB -0.345 29.377 29.762 -0.067 0.000 1.375 89 H HN 0.369 nan 8.280 nan 0.000 0.495 90 G N -1.201 107.594 108.800 -0.007 0.000 2.446 90 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.217 90 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.217 90 G C 1.745 176.550 174.900 -0.157 0.000 1.168 90 G CA 1.392 46.457 45.100 -0.059 0.000 0.771 90 G HN 0.466 nan 8.290 nan 0.000 0.551 91 T N 1.785 116.225 114.554 -0.189 0.000 2.746 91 T HA -0.009 4.336 4.350 -0.008 0.000 0.267 91 T C 2.818 177.418 174.700 -0.166 0.000 1.039 91 T CA 1.597 63.570 62.100 -0.211 0.000 1.142 91 T CB -0.459 68.280 68.868 -0.214 0.000 0.866 91 T HN 0.395 nan 8.240 nan 0.000 0.444 92 A N 2.226 124.921 122.820 -0.209 0.000 1.873 92 A HA -0.152 4.163 4.320 -0.008 0.000 0.218 92 A C 2.342 179.802 177.584 -0.207 0.000 1.193 92 A CA 1.774 53.665 52.037 -0.243 0.000 0.629 92 A CB -0.640 17.907 19.000 -0.755 0.000 0.826 92 A HN 0.316 nan 8.150 nan 0.000 0.447 93 M N -0.495 118.937 119.600 -0.281 0.000 2.086 93 M HA -0.083 4.392 4.480 -0.008 0.000 0.261 93 M C 2.566 178.817 176.300 -0.082 0.000 1.067 93 M CA 1.613 56.801 55.300 -0.188 0.000 1.116 93 M CB -1.802 30.685 32.600 -0.189 0.000 1.348 93 M HN 0.479 nan 8.290 nan 0.000 0.407 94 A N 0.981 123.752 122.820 -0.082 0.000 1.917 94 A HA -0.200 4.115 4.320 -0.008 0.000 0.219 94 A C 2.496 180.068 177.584 -0.020 0.000 1.182 94 A CA 2.866 54.878 52.037 -0.042 0.000 0.633 94 A CB -1.064 17.874 19.000 -0.103 0.000 0.819 94 A HN 0.640 nan 8.150 nan 0.000 0.448 95 S N -0.022 115.657 115.700 -0.035 0.000 2.368 95 S HA -0.098 4.368 4.470 -0.008 0.000 0.225 95 S C 1.899 176.530 174.600 0.051 0.000 1.030 95 S CA 1.460 59.659 58.200 -0.002 0.000 0.999 95 S CB -0.773 62.433 63.200 0.010 0.000 0.844 95 S HN 0.458 nan 8.310 nan 0.000 0.459 96 L N 0.544 121.805 121.223 0.063 0.000 2.131 96 L HA 0.002 4.337 4.340 -0.008 0.000 0.210 96 L C 2.570 179.507 176.870 0.112 0.000 1.092 96 L CA 1.191 56.098 54.840 0.112 0.000 0.759 96 L CB -0.576 41.518 42.059 0.058 0.000 0.903 96 L HN 0.336 nan 8.230 nan 0.000 0.435 97 I N -0.512 120.099 120.570 0.068 0.000 2.233 97 I HA -0.173 3.992 4.170 -0.008 0.000 0.243 97 I C 2.080 178.254 176.117 0.096 0.000 1.093 97 I CA 1.416 62.763 61.300 0.077 0.000 1.380 97 I CB -0.154 37.884 38.000 0.062 0.000 1.067 97 I HN 0.191 nan 8.210 nan 0.000 0.413 98 A N -0.997 121.864 122.820 0.069 0.000 2.653 98 A HA 0.183 4.499 4.320 -0.008 0.000 0.248 98 A C 0.939 178.522 177.584 -0.002 0.000 1.211 98 A CA -0.149 51.914 52.037 0.043 0.000 0.991 98 A CB 0.065 19.103 19.000 0.064 0.000 1.252 98 A HN 0.187 nan 8.150 nan 0.000 0.593 99 S N 0.372 116.064 115.700 -0.014 0.000 2.546 99 S HA 0.105 4.570 4.470 -0.008 0.000 0.290 99 S C 1.060 175.578 174.600 -0.138 0.000 1.290 99 S CA -0.022 58.117 58.200 -0.102 0.000 1.069 99 S CB 0.269 63.401 63.200 -0.114 0.000 0.846 99 S HN 0.501 nan 8.310 nan 0.000 0.495 100 R N 2.395 122.760 120.500 -0.224 0.000 2.280 100 R HA 0.181 4.516 4.340 -0.008 0.000 0.195 100 R C -0.608 175.653 176.300 -0.064 0.000 0.935 100 R CA 0.361 56.383 56.100 -0.130 0.000 1.033 100 R CB 0.155 30.429 30.300 -0.043 0.000 0.964 100 R HN 0.845 nan 8.270 nan 0.000 0.489 101 Y N -4.485 115.717 120.300 -0.164 0.000 2.641 101 Y HA 0.531 5.076 4.550 -0.008 0.000 0.333 101 Y C 0.445 176.197 175.900 -0.247 0.000 1.174 101 Y CA -0.790 57.160 58.100 -0.251 0.000 1.057 101 Y CB 0.485 38.849 38.460 -0.160 0.000 1.322 101 Y HN 0.065 nan 8.280 nan 0.000 0.457 102 G N 1.338 110.069 108.800 -0.115 0.000 3.594 102 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.285 102 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.285 102 G C -0.509 174.259 174.900 -0.221 0.000 1.551 102 G CA 0.020 45.055 45.100 -0.110 0.000 1.061 102 G HN 0.838 nan 8.290 nan 0.000 0.624 103 I N 2.172 122.648 120.570 -0.157 0.000 2.588 103 I HA 0.293 4.458 4.170 -0.008 0.000 0.283 103 I C 0.145 176.159 176.117 -0.172 0.000 1.119 103 I CA -0.477 60.773 61.300 -0.084 0.000 1.419 103 I CB 0.078 38.078 38.000 -0.001 0.000 1.394 103 I HN 0.317 nan 8.210 nan 0.000 0.562 104 Y N 4.030 124.284 120.300 -0.076 0.000 2.535 104 Y HA 0.378 4.923 4.550 -0.008 0.000 0.349 104 Y C 1.275 177.252 175.900 0.128 0.000 0.992 104 Y CA -0.357 57.689 58.100 -0.091 0.000 1.248 104 Y CB 0.610 38.801 38.460 -0.449 0.000 1.124 104 Y HN 0.683 nan 8.280 nan 0.000 0.520 105 G N 1.544 110.476 108.800 0.219 0.000 2.491 105 G HA2 0.190 4.145 3.960 -0.008 0.000 0.242 105 G HA3 0.190 4.145 3.960 -0.008 0.000 0.242 105 G C 0.877 175.992 174.900 0.359 0.000 1.266 105 G CA -0.530 44.710 45.100 0.234 0.000 0.844 105 G HN 0.597 nan 8.290 nan 0.000 0.571 106 V N 1.215 121.288 119.914 0.265 0.000 2.332 106 V HA -0.138 3.977 4.120 -0.008 0.000 0.248 106 V C 0.740 176.919 176.094 0.141 0.000 1.055 106 V CA 1.512 63.862 62.300 0.085 0.000 1.038 106 V CB -0.541 31.284 31.823 0.003 0.000 0.651 106 V HN 0.624 nan 8.190 nan 0.000 0.450 107 Y N 1.747 122.049 120.300 0.005 0.000 2.705 107 Y HA 0.428 4.973 4.550 -0.008 0.000 0.355 107 Y C -1.990 173.896 175.900 -0.024 0.000 1.039 107 Y CA -3.244 54.844 58.100 -0.020 0.000 1.233 107 Y CB 1.394 39.852 38.460 -0.003 0.000 1.103 107 Y HN 0.122 nan 8.280 nan 0.000 0.624 108 P HA -0.130 nan 4.420 nan 0.000 0.230 108 P C 0.562 177.645 177.300 -0.362 0.000 1.158 108 P CA 1.545 64.485 63.100 -0.267 0.000 0.769 108 P CB 0.133 31.709 31.700 -0.207 0.000 0.807 109 H N -0.274 118.434 119.070 -0.603 0.000 2.524 109 H HA 0.200 4.752 4.556 -0.008 0.000 0.282 109 H C 1.200 176.311 175.328 -0.362 0.000 1.016 109 H CA -0.161 55.564 56.048 -0.539 0.000 1.270 109 H CB -0.075 29.256 29.762 -0.719 0.000 1.394 109 H HN 0.141 nan 8.280 nan 0.000 0.568 110 A N 1.183 123.858 122.820 -0.242 0.000 2.425 110 A HA 0.346 4.661 4.320 -0.008 0.000 0.242 110 A C 0.052 177.668 177.584 0.053 0.000 1.077 110 A CA -0.177 51.888 52.037 0.047 0.000 0.781 110 A CB 0.250 19.365 19.000 0.191 0.000 1.020 110 A HN 0.238 nan 8.150 nan 0.000 0.494 111 L N 0.815 122.083 121.223 0.074 0.000 2.335 111 L HA 0.575 4.910 4.340 -0.008 0.000 0.268 111 L C -0.465 176.487 176.870 0.136 0.000 1.016 111 L CA -0.887 54.016 54.840 0.104 0.000 0.805 111 L CB 1.150 43.277 42.059 0.113 0.000 1.311 111 L HN 0.454 nan 8.230 nan 0.000 0.456 112 I N 0.730 121.434 120.570 0.223 0.000 2.498 112 I HA 0.213 4.378 4.170 -0.008 0.000 0.290 112 I C -0.371 175.963 176.117 0.363 0.000 1.032 112 I CA -0.151 61.323 61.300 0.291 0.000 1.073 112 I CB 1.824 40.071 38.000 0.411 0.000 1.251 112 I HN 0.440 nan 8.210 nan 0.000 0.426 113 S N 4.407 120.309 115.700 0.336 0.000 2.461 113 S HA 0.327 4.792 4.470 -0.008 0.000 0.322 113 S C -0.187 174.642 174.600 0.381 0.000 1.063 113 S CA -0.243 58.211 58.200 0.423 0.000 1.120 113 S CB 0.619 64.096 63.200 0.462 0.000 0.968 113 S HN 0.622 nan 8.310 nan 0.000 0.467 114 S N 4.491 120.442 115.700 0.419 0.000 2.489 114 S HA 0.464 4.929 4.470 -0.008 0.000 0.277 114 S C -0.278 174.532 174.600 0.350 0.000 1.230 114 S CA -0.591 57.802 58.200 0.323 0.000 1.053 114 S CB 0.073 63.446 63.200 0.289 0.000 0.955 114 S HN 0.775 nan 8.310 nan 0.000 0.488 115 R N 3.620 124.287 120.500 0.279 0.000 2.358 115 R HA 0.279 4.614 4.340 -0.008 0.000 0.309 115 R C -0.381 176.054 176.300 0.225 0.000 1.026 115 R CA -0.486 55.819 56.100 0.342 0.000 0.909 115 R CB 1.216 31.680 30.300 0.273 0.000 1.153 115 R HN 0.572 nan 8.270 nan 0.000 0.515 116 R N 2.620 123.239 120.500 0.199 0.000 2.267 116 R HA 0.100 4.436 4.340 -0.008 0.000 0.319 116 R C 0.775 177.107 176.300 0.053 0.000 1.067 116 R CA 0.001 56.144 56.100 0.072 0.000 0.936 116 R CB 0.798 31.113 30.300 0.027 0.000 1.006 116 R HN 0.536 nan 8.270 nan 0.000 0.452 117 V N 3.243 123.065 119.914 -0.153 0.000 3.548 117 V HA 0.291 4.406 4.120 -0.008 0.000 0.279 117 V C 0.409 176.279 176.094 -0.373 0.000 1.446 117 V CA 0.009 62.105 62.300 -0.341 0.000 1.023 117 V CB -0.364 30.976 31.823 -0.804 0.000 0.820 117 V HN 0.638 nan 8.190 nan 0.000 0.438 118 I N -2.781 117.641 120.570 -0.248 0.000 3.006 118 I HA 0.773 4.938 4.170 -0.008 0.000 0.306 118 I C -3.058 173.043 176.117 -0.027 0.000 1.250 118 I CA -2.453 58.777 61.300 -0.116 0.000 0.996 118 I CB 2.328 40.284 38.000 -0.072 0.000 1.261 118 I HN -0.202 nan 8.210 nan 0.000 0.442 119 P HA 0.170 nan 4.420 nan 0.000 0.277 119 P C -0.956 176.353 177.300 0.014 0.000 1.271 119 P CA 0.358 63.472 63.100 0.023 0.000 0.795 119 P CB 0.299 32.024 31.700 0.042 0.000 1.101 120 D N -2.529 117.885 120.400 0.023 0.000 2.723 120 D HA -0.129 4.507 4.640 -0.008 0.000 0.236 120 D C 0.805 177.111 176.300 0.009 0.000 1.138 120 D CA 1.272 55.285 54.000 0.021 0.000 0.676 120 D CB -1.982 38.831 40.800 0.022 0.000 1.069 120 D HN 0.634 nan 8.370 nan 0.000 0.430 121 G N -0.224 108.573 108.800 -0.005 0.000 2.614 121 G HA2 0.389 4.344 3.960 -0.008 0.000 0.239 121 G HA3 0.389 4.344 3.960 -0.008 0.000 0.239 121 G C 1.043 175.948 174.900 0.008 0.000 1.240 121 G CA -0.092 44.995 45.100 -0.022 0.000 0.842 121 G HN 0.462 nan 8.290 nan 0.000 0.584 122 V N -0.281 119.645 119.914 0.020 0.000 3.376 122 V HA 0.265 4.380 4.120 -0.008 0.000 0.303 122 V C 0.756 176.861 176.094 0.017 0.000 1.100 122 V CA -0.713 61.602 62.300 0.025 0.000 1.126 122 V CB 0.645 32.495 31.823 0.045 0.000 1.085 122 V HN 0.834 nan 8.190 nan 0.000 0.480 123 Q N 0.573 120.381 119.800 0.012 0.000 2.330 123 Q HA 0.038 4.373 4.340 -0.008 0.000 0.279 123 Q C -0.092 175.901 176.000 -0.013 0.000 1.024 123 Q CA 0.602 56.410 55.803 0.008 0.000 0.900 123 Q CB 0.113 28.849 28.738 -0.004 0.000 1.221 123 Q HN 1.004 nan 8.270 nan 0.000 0.396 124 D N 1.988 122.390 120.400 0.003 0.000 2.837 124 D HA -0.200 4.435 4.640 -0.008 0.000 0.230 124 D C 0.881 177.140 176.300 -0.068 0.000 1.152 124 D CA 1.178 55.150 54.000 -0.047 0.000 0.736 124 D CB -1.378 39.323 40.800 -0.165 0.000 1.084 124 D HN 0.697 nan 8.370 nan 0.000 0.429 125 S N -1.610 114.067 115.700 -0.038 0.000 2.370 125 S HA -0.254 4.212 4.470 -0.008 0.000 0.226 125 S C 1.805 176.252 174.600 -0.254 0.000 1.033 125 S CA 1.375 59.493 58.200 -0.137 0.000 1.011 125 S CB -0.646 62.460 63.200 -0.157 0.000 0.852 125 S HN 0.519 nan 8.310 nan 0.000 0.457 126 W N 1.776 123.016 121.300 -0.099 0.000 2.304 126 W HA -0.045 4.611 4.660 -0.007 0.000 0.315 126 W C 2.316 178.667 176.519 -0.280 0.000 1.233 126 W CA 0.768 58.074 57.345 -0.064 0.000 1.261 126 W CB -0.686 28.907 29.460 0.221 0.000 1.150 126 W HN 0.273 nan 8.180 nan 0.000 0.494 127 I N -0.171 120.233 120.570 -0.276 0.000 2.252 127 I HA -0.260 3.906 4.170 -0.008 0.000 0.245 127 I C 2.569 178.462 176.117 -0.375 0.000 1.102 127 I CA 1.021 62.015 61.300 -0.510 0.000 1.385 127 I CB -0.553 37.019 38.000 -0.713 0.000 1.064 127 I HN -0.110 nan 8.210 nan 0.000 0.414 128 R N 1.114 121.399 120.500 -0.359 0.000 2.105 128 R HA -0.119 4.216 4.340 -0.008 0.000 0.239 128 R C 2.332 178.170 176.300 -0.771 0.000 1.135 128 R CA 1.573 57.441 56.100 -0.386 0.000 0.967 128 R CB -1.228 28.951 30.300 -0.202 0.000 0.861 128 R HN 0.395 nan 8.270 nan 0.000 0.442 129 A N 1.131 123.264 122.820 -1.144 0.000 1.883 129 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 129 A C 2.356 179.590 177.584 -0.584 0.000 1.186 129 A CA 1.431 52.653 52.037 -1.359 0.000 0.624 129 A CB -0.501 17.997 19.000 -0.836 0.000 0.822 129 A HN 0.221 nan 8.150 nan 0.000 0.444 130 I N -0.786 119.581 120.570 -0.337 0.000 2.286 130 I HA -0.204 3.961 4.170 -0.008 0.000 0.245 130 I C 2.426 178.445 176.117 -0.164 0.000 1.104 130 I CA 1.327 62.527 61.300 -0.165 0.000 1.397 130 I CB -0.469 37.502 38.000 -0.048 0.000 1.072 130 I HN 0.388 nan 8.210 nan 0.000 0.417 131 E N 0.292 120.375 120.200 -0.194 0.000 2.130 131 E HA -0.263 4.082 4.350 -0.008 0.000 0.196 131 E C 2.248 178.780 176.600 -0.114 0.000 0.998 131 E CA 1.657 57.972 56.400 -0.141 0.000 0.806 131 E CB -0.152 29.463 29.700 -0.140 0.000 0.738 131 E HN 0.346 nan 8.360 nan 0.000 0.459 132 S N 0.392 116.002 115.700 -0.150 0.000 2.368 132 S HA -0.133 4.332 4.470 -0.008 0.000 0.224 132 S C 1.962 176.499 174.600 -0.104 0.000 1.029 132 S CA 0.808 58.955 58.200 -0.089 0.000 0.988 132 S CB -0.167 63.017 63.200 -0.027 0.000 0.838 132 S HN 0.186 nan 8.310 nan 0.000 0.462 133 I N 1.178 121.668 120.570 -0.133 0.000 2.179 133 I HA -0.222 3.944 4.170 -0.008 0.000 0.242 133 I C 2.619 178.705 176.117 -0.052 0.000 1.088 133 I CA 1.586 62.837 61.300 -0.081 0.000 1.357 133 I CB -0.389 37.571 38.000 -0.067 0.000 1.051 133 I HN 0.348 nan 8.210 nan 0.000 0.409 134 M N 0.287 119.850 119.600 -0.060 0.000 2.213 134 M HA -0.152 4.324 4.480 -0.008 0.000 0.263 134 M C 2.216 178.485 176.300 -0.053 0.000 1.062 134 M CA 1.911 57.181 55.300 -0.050 0.000 1.105 134 M CB -0.410 32.159 32.600 -0.052 0.000 1.385 134 M HN 0.356 nan 8.290 nan 0.000 0.417 135 S N -0.888 114.781 115.700 -0.052 0.000 2.575 135 S HA 0.049 4.514 4.470 -0.008 0.000 0.215 135 S C 0.597 175.155 174.600 -0.069 0.000 0.966 135 S CA -0.343 57.825 58.200 -0.054 0.000 0.911 135 S CB -0.373 62.806 63.200 -0.035 0.000 0.780 135 S HN 0.324 nan 8.310 nan 0.000 0.514 136 N N 2.678 121.345 118.700 -0.055 0.000 2.521 136 N HA 0.146 4.882 4.740 -0.008 0.000 0.236 136 N C 0.923 176.348 175.510 -0.142 0.000 1.067 136 N CA -0.112 52.909 53.050 -0.049 0.000 0.939 136 N CB 1.411 39.932 38.487 0.056 0.000 1.201 136 N HN 0.251 nan 8.380 nan 0.000 0.511 137 V N 1.234 120.915 119.914 -0.388 0.000 3.380 137 V HA 0.098 4.213 4.120 -0.008 0.000 0.268 137 V C 0.926 176.768 176.094 -0.420 0.000 1.168 137 V CA 0.873 62.908 62.300 -0.441 0.000 1.156 137 V CB -1.123 30.383 31.823 -0.529 0.000 0.785 137 V HN 0.296 nan 8.190 nan 0.000 0.487 138 F N 0.504 120.494 119.950 0.066 0.000 2.797 138 F HA 0.448 4.970 4.527 -0.008 0.000 0.302 138 F C 1.036 176.900 175.800 0.107 0.000 1.130 138 F CA -0.889 57.158 58.000 0.078 0.000 1.387 138 F CB -0.522 38.524 39.000 0.076 0.000 1.107 138 F HN 0.064 nan 8.300 nan 0.000 0.577 139 L N 1.038 122.380 121.223 0.199 0.000 2.410 139 L HA 0.326 4.661 4.340 -0.008 0.000 0.273 139 L C 0.805 177.740 176.870 0.108 0.000 1.144 139 L CA -0.666 54.277 54.840 0.171 0.000 0.863 139 L CB 0.219 42.349 42.059 0.117 0.000 1.140 139 L HN 0.077 nan 8.230 nan 0.000 0.463 140 A N 6.320 129.206 122.820 0.109 0.000 2.346 140 A HA 0.502 4.818 4.320 -0.008 0.000 0.252 140 A C -2.258 175.346 177.584 0.033 0.000 1.089 140 A CA -1.251 50.830 52.037 0.073 0.000 0.797 140 A CB -0.296 18.751 19.000 0.079 0.000 1.047 140 A HN 0.481 nan 8.150 nan 0.000 0.494 141 P HA 0.292 nan 4.420 nan 0.000 0.265 141 P C 0.924 178.229 177.300 0.008 0.000 1.193 141 P CA 1.742 64.854 63.100 0.020 0.000 0.765 141 P CB 0.675 32.392 31.700 0.028 0.000 0.823 142 G N 2.041 110.839 108.800 -0.004 0.000 2.217 142 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.246 142 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.246 142 G C -0.081 174.780 174.900 -0.066 0.000 0.990 142 G CA -0.340 44.748 45.100 -0.019 0.000 0.627 142 G HN 0.576 nan 8.290 nan 0.000 0.522 143 E N 1.408 121.553 120.200 -0.092 0.000 2.044 143 E HA 0.459 4.805 4.350 -0.008 0.000 0.282 143 E C 0.315 176.850 176.600 -0.109 0.000 1.031 143 E CA -0.178 56.102 56.400 -0.198 0.000 0.824 143 E CB 0.201 29.760 29.700 -0.234 0.000 1.076 143 E HN 0.495 nan 8.360 nan 0.000 0.395 144 E N 1.786 121.924 120.200 -0.102 0.000 2.637 144 E HA -0.319 4.026 4.350 -0.008 0.000 0.265 144 E C 0.814 177.404 176.600 -0.016 0.000 1.073 144 E CA 0.457 56.840 56.400 -0.028 0.000 0.778 144 E CB -0.694 29.014 29.700 0.014 0.000 1.362 144 E HN 0.461 nan 8.360 nan 0.000 0.413 145 K N 0.331 120.715 120.400 -0.026 0.000 2.062 145 K HA -0.034 4.281 4.320 -0.008 0.000 0.205 145 K C 0.750 177.338 176.600 -0.020 0.000 1.051 145 K CA 0.749 57.023 56.287 -0.021 0.000 0.941 145 K CB 0.354 32.839 32.500 -0.025 0.000 0.719 145 K HN 0.039 nan 8.250 nan 0.000 0.440 146 I N 2.692 123.249 120.570 -0.022 0.000 2.304 146 I HA 0.226 4.391 4.170 -0.008 0.000 0.291 146 I C -0.282 175.839 176.117 0.008 0.000 1.018 146 I CA -0.584 60.706 61.300 -0.017 0.000 1.260 146 I CB 1.043 39.024 38.000 -0.031 0.000 1.390 146 I HN 0.059 nan 8.210 nan 0.000 0.475 147 I N 6.319 126.899 120.570 0.018 0.000 2.354 147 I HA 0.259 4.424 4.170 -0.008 0.000 0.286 147 I C 0.448 176.598 176.117 0.055 0.000 1.007 147 I CA -0.365 60.961 61.300 0.043 0.000 1.167 147 I CB 1.044 39.072 38.000 0.048 0.000 1.320 147 I HN 0.498 nan 8.210 nan 0.000 0.458 148 N N 8.328 127.069 118.700 0.069 0.000 2.419 148 N HA 0.377 5.112 4.740 -0.008 0.000 0.264 148 N C -0.899 174.684 175.510 0.121 0.000 1.031 148 N CA -0.220 52.874 53.050 0.073 0.000 0.951 148 N CB 1.078 39.601 38.487 0.061 0.000 1.101 148 N HN 0.552 nan 8.380 nan 0.000 0.488 149 I N 2.635 123.277 120.570 0.119 0.000 2.621 149 I HA 0.065 4.230 4.170 -0.008 0.000 0.276 149 I C 0.232 176.429 176.117 0.133 0.000 1.118 149 I CA -0.393 61.017 61.300 0.184 0.000 1.159 149 I CB 1.009 39.112 38.000 0.172 0.000 1.357 149 I HN 0.309 nan 8.210 nan 0.000 0.513 150 S N 4.262 120.067 115.700 0.176 0.000 4.069 150 S HA 0.537 5.002 4.470 -0.008 0.000 0.192 150 S C 0.733 175.471 174.600 0.230 0.000 1.441 150 S CA 0.112 58.414 58.200 0.170 0.000 0.994 150 S CB -0.041 63.252 63.200 0.156 0.000 1.456 150 S HN 0.994 nan 8.310 nan 0.000 0.458 151 G N 0.049 108.903 108.800 0.090 0.000 2.439 151 G HA2 0.512 4.467 3.960 -0.008 0.000 0.186 151 G HA3 0.512 4.467 3.960 -0.008 0.000 0.186 151 G C -0.254 174.471 174.900 -0.292 0.000 1.260 151 G CA 0.156 45.248 45.100 -0.012 0.000 1.020 151 G HN 1.048 nan 8.290 nan 0.000 0.470 152 G N -1.238 107.139 108.800 -0.705 0.000 2.302 152 G HA2 0.518 4.473 3.960 -0.008 0.000 0.264 152 G HA3 0.518 4.473 3.960 -0.008 0.000 0.264 152 G C -1.175 173.096 174.900 -1.049 0.000 1.335 152 G CA 0.577 44.833 45.100 -1.407 0.000 0.982 152 G HN 1.158 nan 8.290 nan 0.000 0.473 153 Q N 0.437 119.798 119.800 -0.733 0.000 2.316 153 Q HA 0.618 4.954 4.340 -0.008 0.000 0.264 153 Q C 0.045 176.042 176.000 -0.006 0.000 0.987 153 Q CA -0.762 54.889 55.803 -0.253 0.000 0.852 153 Q CB 1.165 29.871 28.738 -0.053 0.000 1.287 153 Q HN 0.714 nan 8.270 nan 0.000 0.448 154 K N 0.966 121.391 120.400 0.042 0.000 2.312 154 K HA 0.798 5.113 4.320 -0.008 0.000 0.236 154 K C 0.224 176.878 176.600 0.090 0.000 1.079 154 K CA -0.509 55.834 56.287 0.092 0.000 0.900 154 K CB 0.996 33.519 32.500 0.038 0.000 1.297 154 K HN 0.675 nan 8.250 nan 0.000 0.498 155 G N -0.284 108.565 108.800 0.082 0.000 2.198 155 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.257 155 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.257 155 G C -0.103 174.827 174.900 0.050 0.000 1.042 155 G CA 0.181 45.316 45.100 0.059 0.000 0.791 155 G HN 0.334 nan 8.290 nan 0.000 0.502 159 A N 0.613 123.356 122.820 -0.128 0.000 2.359 159 A HA 0.416 4.732 4.320 -0.008 0.000 0.240 159 A C 1.867 179.353 177.584 -0.164 0.000 1.306 159 A CA 0.750 52.584 52.037 -0.339 0.000 0.898 159 A CB -0.490 18.242 19.000 -0.446 0.000 0.956 159 A HN 0.599 nan 8.150 nan 0.000 0.497 160 S N -0.737 114.915 115.700 -0.080 0.000 2.368 160 S HA -0.135 4.330 4.470 -0.008 0.000 0.225 160 S C 1.913 176.486 174.600 -0.045 0.000 1.030 160 S CA 1.832 60.014 58.200 -0.029 0.000 0.999 160 S CB -0.182 63.002 63.200 -0.027 0.000 0.844 160 S HN 0.430 nan 8.310 nan 0.000 0.459 161 V N -0.385 119.465 119.914 -0.108 0.000 2.358 161 V HA -0.139 3.976 4.120 -0.008 0.000 0.246 161 V C 1.870 177.874 176.094 -0.150 0.000 1.047 161 V CA 1.459 63.663 62.300 -0.159 0.000 1.035 161 V CB -0.803 30.872 31.823 -0.246 0.000 0.658 161 V HN 0.608 nan 8.190 nan 0.000 0.452 162 W N 0.498 121.674 121.300 -0.207 0.000 2.355 162 W HA -0.192 4.463 4.660 -0.008 0.000 0.309 162 W C 2.753 179.209 176.519 -0.105 0.000 1.206 162 W CA 1.729 58.968 57.345 -0.177 0.000 1.284 162 W CB -0.522 28.729 29.460 -0.348 0.000 1.145 162 W HN 0.102 nan 8.180 nan 0.000 0.502 163 T N -0.292 114.386 114.554 0.208 0.000 2.821 163 T HA -0.222 4.123 4.350 -0.008 0.000 0.267 163 T C 1.630 176.397 174.700 0.112 0.000 1.046 163 T CA 1.455 63.697 62.100 0.237 0.000 1.139 163 T CB -0.312 68.749 68.868 0.320 0.000 0.871 163 T HN 0.104 nan 8.240 nan 0.000 0.454 164 E N 1.112 121.349 120.200 0.061 0.000 2.051 164 E HA -0.111 4.234 4.350 -0.008 0.000 0.192 164 E C 2.242 178.840 176.600 -0.003 0.000 0.991 164 E CA 1.020 57.435 56.400 0.024 0.000 0.799 164 E CB -0.397 29.300 29.700 -0.005 0.000 0.748 164 E HN 0.455 nan 8.360 nan 0.000 0.449 165 L N 0.403 121.614 121.223 -0.020 0.000 2.017 165 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 165 L C 2.588 179.436 176.870 -0.038 0.000 1.073 165 L CA 1.079 55.899 54.840 -0.033 0.000 0.745 165 L CB -0.171 41.856 42.059 -0.054 0.000 0.894 165 L HN 0.135 nan 8.230 nan 0.000 0.432 166 L N -0.693 120.474 121.223 -0.093 0.000 2.072 166 L HA -0.148 4.187 4.340 -0.008 0.000 0.205 166 L C 2.821 179.583 176.870 -0.181 0.000 1.079 166 L CA 1.265 55.950 54.840 -0.258 0.000 0.752 166 L CB -0.722 40.873 42.059 -0.773 0.000 0.906 166 L HN 0.442 nan 8.230 nan 0.000 0.436 167 S N -0.129 115.522 115.700 -0.082 0.000 2.383 167 S HA -0.242 4.223 4.470 -0.008 0.000 0.227 167 S C 2.080 176.700 174.600 0.034 0.000 1.026 167 S CA 0.998 59.240 58.200 0.070 0.000 0.981 167 S CB -0.402 62.882 63.200 0.140 0.000 0.818 167 S HN 0.344 nan 8.310 nan 0.000 0.472 168 R N 0.873 121.377 120.500 0.007 0.000 2.073 168 R HA 0.025 4.360 4.340 -0.008 0.000 0.234 168 R C 2.622 178.920 176.300 -0.004 0.000 1.134 168 R CA 1.615 57.715 56.100 0.001 0.000 0.952 168 R CB -0.419 29.875 30.300 -0.011 0.000 0.850 168 R HN 0.580 nan 8.270 nan 0.000 0.433 169 M N -0.079 119.514 119.600 -0.013 0.000 2.149 169 M HA -0.107 4.368 4.480 -0.008 0.000 0.261 169 M C 1.900 178.202 176.300 0.003 0.000 1.064 169 M CA 2.230 57.525 55.300 -0.009 0.000 1.102 169 M CB -0.342 32.251 32.600 -0.011 0.000 1.369 169 M HN 0.347 nan 8.290 nan 0.000 0.408 170 G N 0.361 109.169 108.800 0.014 0.000 2.446 170 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.217 170 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.217 170 G C 1.553 176.468 174.900 0.025 0.000 1.168 170 G CA 0.803 45.923 45.100 0.034 0.000 0.771 170 G HN 0.474 nan 8.290 nan 0.000 0.551 171 R N 0.234 120.748 120.500 0.023 0.000 2.105 171 R HA -0.084 4.251 4.340 -0.008 0.000 0.239 171 R C 2.412 178.717 176.300 0.009 0.000 1.135 171 R CA 1.341 57.451 56.100 0.016 0.000 0.967 171 R CB -0.269 30.040 30.300 0.014 0.000 0.861 171 R HN 0.282 nan 8.270 nan 0.000 0.442 172 N N 0.658 119.361 118.700 0.005 0.000 2.223 172 N HA -0.173 4.562 4.740 -0.008 0.000 0.185 172 N C 0.502 176.014 175.510 0.004 0.000 1.016 172 N CA 0.809 53.859 53.050 0.000 0.000 0.863 172 N CB -0.427 38.057 38.487 -0.006 0.000 0.983 172 N HN 0.144 nan 8.380 nan 0.000 0.429 173 N N 0.344 119.049 118.700 0.008 0.000 2.725 173 N HA -0.171 4.564 4.740 -0.008 0.000 0.249 173 N C -0.518 174.999 175.510 0.011 0.000 1.103 173 N CA 1.094 54.151 53.050 0.011 0.000 0.707 173 N CB -0.888 37.607 38.487 0.013 0.000 1.043 173 N HN 0.527 nan 8.380 nan 0.000 0.553 174 D N -2.288 118.116 120.400 0.006 0.000 2.482 174 D HA 0.136 4.771 4.640 -0.008 0.000 0.251 174 D C 0.432 176.732 176.300 0.001 0.000 1.073 174 D CA 0.546 54.549 54.000 0.005 0.000 0.892 174 D CB 0.186 40.986 40.800 0.000 0.000 1.202 174 D HN 0.360 nan 8.370 nan 0.000 0.496 175 R N -0.152 120.347 120.500 -0.002 0.000 2.854 175 R HA 0.741 5.077 4.340 -0.008 0.000 0.271 175 R C -0.880 175.417 176.300 -0.004 0.000 0.994 175 R CA -0.845 55.252 56.100 -0.005 0.000 0.945 175 R CB 2.438 32.736 30.300 -0.004 0.000 1.194 175 R HN -0.060 nan 8.270 nan 0.000 0.476 176 L N 2.256 123.474 121.223 -0.009 0.000 2.362 176 L HA 0.584 4.919 4.340 -0.008 0.000 0.271 176 L C -0.624 176.247 176.870 0.002 0.000 1.002 176 L CA -0.804 54.031 54.840 -0.008 0.000 0.818 176 L CB 2.107 44.150 42.059 -0.026 0.000 1.298 176 L HN 0.425 nan 8.230 nan 0.000 0.420 177 I N 3.007 123.582 120.570 0.009 0.000 2.362 177 I HA 0.300 4.465 4.170 -0.008 0.000 0.289 177 I C -0.574 175.546 176.117 0.005 0.000 0.994 177 I CA -0.765 60.547 61.300 0.020 0.000 1.158 177 I CB 1.953 39.973 38.000 0.033 0.000 1.315 177 I HN 0.187 nan 8.210 nan 0.000 0.451 178 V N 6.180 126.099 119.914 0.008 0.000 2.333 178 V HA 0.599 4.714 4.120 -0.008 0.000 0.274 178 V C 0.345 176.440 176.094 0.001 0.000 1.028 178 V CA -0.420 61.879 62.300 -0.002 0.000 0.851 178 V CB 1.042 32.861 31.823 -0.006 0.000 1.000 178 V HN 0.805 nan 8.190 nan 0.000 0.456 179 A N 4.374 127.182 122.820 -0.020 0.000 2.330 179 A HA 0.877 5.192 4.320 -0.008 0.000 0.313 179 A C 0.219 177.776 177.584 -0.045 0.000 1.124 179 A CA -0.396 51.615 52.037 -0.043 0.000 0.774 179 A CB 1.220 20.163 19.000 -0.094 0.000 1.198 179 A HN 1.213 nan 8.150 nan 0.000 0.465 180 A N 1.526 124.325 122.820 -0.035 0.000 2.477 180 A HA 0.425 4.740 4.320 -0.008 0.000 0.246 180 A C 1.259 178.808 177.584 -0.058 0.000 1.078 180 A CA 0.310 52.332 52.037 -0.025 0.000 0.770 180 A CB 0.005 19.006 19.000 0.003 0.000 1.011 180 A HN 1.988 nan 8.150 nan 0.000 0.494 181 V N 0.826 120.717 119.914 -0.038 0.000 3.461 181 V HA 0.496 4.611 4.120 -0.008 0.000 0.267 181 V C 1.027 177.078 176.094 -0.071 0.000 1.186 181 V CA 0.608 62.872 62.300 -0.060 0.000 1.154 181 V CB -1.741 30.067 31.823 -0.024 0.000 0.802 181 V HN 2.507 nan 8.190 nan 0.000 0.474 182 G N 0.467 109.243 108.800 -0.041 0.000 2.662 182 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.686 182 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.686 182 G C -0.947 173.952 174.900 -0.002 0.000 1.271 182 G CA -0.251 44.828 45.100 -0.036 0.000 0.816 182 G HN 0.551 nan 8.290 nan 0.000 0.608 183 N N 0.937 119.644 118.700 0.011 0.000 2.485 183 N HA 0.704 5.439 4.740 -0.008 0.000 0.280 183 N C 0.666 176.186 175.510 0.017 0.000 1.205 183 N CA 0.484 53.558 53.050 0.041 0.000 0.959 183 N CB 1.537 40.065 38.487 0.068 0.000 1.206 183 N HN 1.225 nan 8.380 nan 0.000 0.545 184 D N -2.889 117.528 120.400 0.029 0.000 3.765 184 D HA -0.091 4.544 4.640 -0.008 0.000 0.137 184 D C 0.622 176.930 176.300 0.013 0.000 0.577 184 D CA 1.060 55.067 54.000 0.012 0.000 0.755 184 D CB -1.549 39.247 40.800 -0.008 0.000 1.404 184 D HN 0.773 nan 8.370 nan 0.000 0.314 185 G N 0.339 109.163 108.800 0.039 0.000 2.155 185 G HA2 0.071 4.027 3.960 -0.008 0.000 0.257 185 G HA3 0.071 4.027 3.960 -0.008 0.000 0.257 185 G C 0.687 175.652 174.900 0.108 0.000 0.983 185 G CA 1.064 46.225 45.100 0.102 0.000 0.676 185 G HN 1.602 nan 8.290 nan 0.000 0.528 186 A N -0.106 122.687 122.820 -0.045 0.000 2.407 186 A HA 0.489 4.804 4.320 -0.008 0.000 0.248 186 A C 0.493 177.761 177.584 -0.527 0.000 1.082 186 A CA 0.481 52.406 52.037 -0.187 0.000 0.785 186 A CB 0.403 19.290 19.000 -0.189 0.000 1.020 186 A HN 0.432 nan 8.150 nan 0.000 0.489 187 D N 1.877 121.843 120.400 -0.723 0.000 2.338 187 D HA 0.187 4.822 4.640 -0.008 0.000 0.255 187 D C 1.057 176.928 176.300 -0.714 0.000 1.237 187 D CA -0.109 53.206 54.000 -1.141 0.000 0.883 187 D CB 0.233 40.577 40.800 -0.760 0.000 1.087 187 D HN 0.389 nan 8.370 nan 0.000 0.485 188 I N 3.548 123.680 120.570 -0.730 0.000 2.423 188 I HA -0.273 3.892 4.170 -0.008 0.000 0.254 188 I C 2.288 177.802 176.117 -1.005 0.000 1.151 188 I CA 0.803 61.646 61.300 -0.762 0.000 1.421 188 I CB -0.072 37.507 38.000 -0.703 0.000 1.079 188 I HN 0.305 nan 8.210 nan 0.000 0.431 189 R N 0.903 120.918 120.500 -0.809 0.000 2.152 189 R HA -0.115 4.220 4.340 -0.008 0.000 0.232 189 R C 1.852 177.903 176.300 -0.415 0.000 1.117 189 R CA 1.041 56.780 56.100 -0.601 0.000 0.981 189 R CB -0.139 30.020 30.300 -0.236 0.000 0.870 189 R HN 0.394 nan 8.270 nan 0.000 0.451 190 K N -0.149 120.023 120.400 -0.379 0.000 2.354 190 K HA 0.177 4.492 4.320 -0.008 0.000 0.194 190 K C 0.259 176.706 176.600 -0.255 0.000 1.038 190 K CA -0.109 56.024 56.287 -0.257 0.000 1.052 190 K CB 0.476 32.856 32.500 -0.199 0.000 0.861 190 K HN 0.038 nan 8.250 nan 0.000 0.535 191 L N 2.365 123.386 121.223 -0.336 0.000 2.467 191 L HA 0.008 4.344 4.340 -0.008 0.000 0.270 191 L C 0.900 177.625 176.870 -0.242 0.000 1.205 191 L CA -0.253 54.419 54.840 -0.280 0.000 0.828 191 L CB 0.637 42.496 42.059 -0.332 0.000 1.101 191 L HN 0.171 nan 8.230 nan 0.000 0.479 192 S N 1.312 116.916 115.700 -0.159 0.000 2.632 192 S HA 0.318 4.783 4.470 -0.008 0.000 0.267 192 S C 1.026 175.568 174.600 -0.095 0.000 1.276 192 S CA -0.227 57.907 58.200 -0.109 0.000 0.998 192 S CB 1.541 64.703 63.200 -0.064 0.000 0.953 192 S HN 0.690 nan 8.310 nan 0.000 0.547 193 A N 0.765 123.565 122.820 -0.034 0.000 1.978 193 A HA -0.111 4.205 4.320 -0.008 0.000 0.220 193 A C 2.221 179.849 177.584 0.072 0.000 1.170 193 A CA 1.320 53.382 52.037 0.041 0.000 0.636 193 A CB -0.861 18.200 19.000 0.101 0.000 0.810 193 A HN 0.778 nan 8.150 nan 0.000 0.448 194 Q N -0.436 119.385 119.800 0.034 0.000 2.291 194 Q HA -0.125 4.210 4.340 -0.008 0.000 0.205 194 Q C 1.712 177.725 176.000 0.021 0.000 0.970 194 Q CA 1.412 57.238 55.803 0.038 0.000 0.876 194 Q CB -0.245 28.504 28.738 0.019 0.000 0.935 194 Q HN 0.863 nan 8.270 nan 0.000 0.455 195 Q N -0.459 119.328 119.800 -0.023 0.000 2.384 195 Q HA 0.126 4.461 4.340 -0.008 0.000 0.207 195 Q C 0.107 176.057 176.000 -0.084 0.000 0.904 195 Q CA -0.095 55.675 55.803 -0.054 0.000 0.933 195 Q CB 0.597 29.283 28.738 -0.086 0.000 1.077 195 Q HN 0.135 nan 8.270 nan 0.000 0.522 196 R N 0.946 121.390 120.500 -0.094 0.000 2.490 196 R HA 0.287 4.622 4.340 -0.008 0.000 0.280 196 R C -0.470 175.761 176.300 -0.116 0.000 1.077 196 R CA -0.083 55.912 56.100 -0.174 0.000 1.065 196 R CB 0.737 30.877 30.300 -0.266 0.000 1.003 196 R HN 0.055 nan 8.270 nan 0.000 0.470 197 I N 2.382 122.831 120.570 -0.201 0.000 2.365 197 I HA 0.154 4.319 4.170 -0.008 0.000 0.291 197 I C -0.363 175.543 176.117 -0.351 0.000 1.004 197 I CA -0.242 60.945 61.300 -0.188 0.000 1.311 197 I CB 0.718 38.608 38.000 -0.184 0.000 1.401 197 I HN 0.335 nan 8.210 nan 0.000 0.491 198 W N 7.671 128.727 121.300 -0.407 0.000 2.512 198 W HA 0.390 5.044 4.660 -0.010 0.000 0.335 198 W C -1.620 174.381 176.519 -0.864 0.000 1.088 198 W CA -1.507 55.420 57.345 -0.697 0.000 1.236 198 W CB 0.740 29.630 29.460 -0.950 0.000 1.307 198 W HN 0.321 nan 8.180 nan 0.000 0.567 199 P HA 0.019 nan 4.420 nan 0.000 0.249 199 P C 0.990 178.005 177.300 -0.474 0.000 1.229 199 P CA 0.707 63.359 63.100 -0.747 0.000 0.788 199 P CB 0.084 31.372 31.700 -0.687 0.000 1.072 200 A N 1.290 123.866 122.820 -0.407 0.000 1.978 200 A HA -0.092 4.223 4.320 -0.008 0.000 0.220 200 A C 2.302 179.660 177.584 -0.376 0.000 1.170 200 A CA 1.884 53.746 52.037 -0.290 0.000 0.636 200 A CB -1.382 17.495 19.000 -0.206 0.000 0.810 200 A HN 0.257 nan 8.150 nan 0.000 0.448 201 A N -1.868 120.490 122.820 -0.770 0.000 2.168 201 A HA 0.115 4.430 4.320 -0.008 0.000 0.215 201 A C 0.906 177.871 177.584 -1.031 0.000 1.152 201 A CA 0.113 51.592 52.037 -0.929 0.000 0.716 201 A CB -0.603 17.459 19.000 -1.563 0.000 0.794 201 A HN 0.560 nan 8.150 nan 0.000 0.465 202 Y N 1.009 120.628 120.300 -1.135 0.000 2.802 202 Y HA 0.103 4.647 4.550 -0.009 0.000 0.333 202 Y C 0.182 175.921 175.900 -0.269 0.000 1.244 202 Y CA 0.440 58.239 58.100 -0.501 0.000 1.558 202 Y CB -0.254 38.106 38.460 -0.166 0.000 1.233 202 Y HN 0.364 nan 8.280 nan 0.000 0.547 203 H N 7.213 125.891 119.070 -0.654 0.000 2.439 203 H HA 0.380 4.933 4.556 -0.006 0.000 0.228 203 H C -2.565 172.391 175.328 -0.619 0.000 1.423 203 H CA -2.059 53.559 56.048 -0.717 0.000 1.386 203 H CB 0.118 29.446 29.762 -0.724 0.000 1.641 203 H HN 0.479 nan 8.280 nan 0.000 0.508 204 P HA -0.027 nan 4.420 nan 0.000 0.268 204 P C 0.874 177.903 177.300 -0.452 0.000 1.205 204 P CA 0.025 62.767 63.100 -0.595 0.000 0.771 204 P CB 1.853 33.207 31.700 -0.577 0.000 0.858 205 V N -0.766 118.989 119.914 -0.265 0.000 3.570 205 V HA 0.091 4.206 4.120 -0.008 0.000 0.257 205 V C 0.956 176.964 176.094 -0.142 0.000 1.272 205 V CA 0.568 62.740 62.300 -0.213 0.000 1.079 205 V CB -0.691 31.052 31.823 -0.134 0.000 0.829 205 V HN 0.620 nan 8.190 nan 0.000 0.454 206 S N 0.455 116.092 115.700 -0.106 0.000 2.576 206 S HA 0.266 4.731 4.470 -0.008 0.000 0.276 206 S C 1.410 175.962 174.600 -0.079 0.000 1.339 206 S CA 0.574 58.732 58.200 -0.070 0.000 1.039 206 S CB 1.346 64.524 63.200 -0.037 0.000 0.902 206 S HN 0.459 nan 8.310 nan 0.000 0.516 207 S N 2.102 117.765 115.700 -0.062 0.000 2.374 207 S HA -0.131 4.334 4.470 -0.008 0.000 0.227 207 S C 1.670 176.242 174.600 -0.047 0.000 1.037 207 S CA 1.657 59.822 58.200 -0.058 0.000 1.024 207 S CB -0.770 62.404 63.200 -0.043 0.000 0.861 207 S HN 0.634 nan 8.310 nan 0.000 0.456 208 V N 2.633 122.529 119.914 -0.031 0.000 2.307 208 V HA -0.125 3.991 4.120 -0.008 0.000 0.245 208 V C 2.386 178.474 176.094 -0.010 0.000 1.045 208 V CA 1.961 64.251 62.300 -0.016 0.000 1.024 208 V CB -0.828 30.992 31.823 -0.005 0.000 0.651 208 V HN 0.503 nan 8.190 nan 0.000 0.449 209 N N 0.147 118.840 118.700 -0.012 0.000 2.244 209 N HA -0.123 4.612 4.740 -0.008 0.000 0.183 209 N C 1.800 177.289 175.510 -0.035 0.000 1.016 209 N CA 1.121 54.177 53.050 0.010 0.000 0.866 209 N CB -0.215 38.287 38.487 0.025 0.000 0.980 209 N HN 0.535 nan 8.380 nan 0.000 0.430 210 K N 1.114 121.457 120.400 -0.096 0.000 2.025 210 K HA -0.025 4.290 4.320 -0.008 0.000 0.207 210 K C 1.896 178.452 176.600 -0.074 0.000 1.049 210 K CA 0.993 57.202 56.287 -0.131 0.000 0.933 210 K CB 0.001 32.404 32.500 -0.162 0.000 0.714 210 K HN 0.148 nan 8.250 nan 0.000 0.438 211 K N 0.970 121.340 120.400 -0.050 0.000 2.097 211 K HA -0.165 4.150 4.320 -0.008 0.000 0.205 211 K C 1.848 178.443 176.600 -0.009 0.000 1.050 211 K CA 1.398 57.667 56.287 -0.030 0.000 0.938 211 K CB 0.058 32.543 32.500 -0.024 0.000 0.718 211 K HN 0.309 nan 8.250 nan 0.000 0.442 212 Q N 0.813 120.616 119.800 0.006 0.000 2.319 212 Q HA 0.034 4.369 4.340 -0.008 0.000 0.202 212 Q C -0.274 175.755 176.000 0.050 0.000 0.896 212 Q CA -0.223 55.595 55.803 0.025 0.000 0.942 212 Q CB 0.013 28.768 28.738 0.029 0.000 1.083 212 Q HN 0.073 nan 8.270 nan 0.000 0.510 213 D N 3.565 123.999 120.400 0.057 0.000 2.570 213 D HA -0.053 4.582 4.640 -0.008 0.000 0.243 213 D C -1.463 174.887 176.300 0.083 0.000 1.171 213 D CA -1.223 52.849 54.000 0.121 0.000 0.879 213 D CB 1.052 41.885 40.800 0.055 0.000 1.143 213 D HN 0.080 nan 8.370 nan 0.000 0.511 214 P HA 0.026 nan 4.420 nan 0.000 0.255 214 P C -0.160 177.160 177.300 0.033 0.000 1.248 214 P CA -0.128 62.996 63.100 0.040 0.000 0.807 214 P CB 0.408 32.122 31.700 0.023 0.000 1.150 215 V N 1.838 121.788 119.914 0.060 0.000 2.465 215 V HA 0.256 4.372 4.120 -0.008 0.000 0.279 215 V C 0.638 176.738 176.094 0.010 0.000 1.045 215 V CA -0.480 61.841 62.300 0.035 0.000 0.938 215 V CB 1.577 33.439 31.823 0.066 0.000 0.986 215 V HN -0.083 nan 8.190 nan 0.000 0.467 216 I N 5.441 126.006 120.570 -0.008 0.000 2.382 216 I HA 0.463 4.628 4.170 -0.008 0.000 0.285 216 I C 0.089 176.194 176.117 -0.020 0.000 1.007 216 I CA -0.459 60.831 61.300 -0.016 0.000 1.142 216 I CB 1.278 39.265 38.000 -0.020 0.000 1.289 216 I HN 0.518 nan 8.210 nan 0.000 0.453 217 R N 5.212 125.699 120.500 -0.021 0.000 2.229 217 R HA 0.591 4.927 4.340 -0.008 0.000 0.328 217 R C -0.996 175.302 176.300 -0.003 0.000 1.009 217 R CA -0.555 55.532 56.100 -0.021 0.000 0.864 217 R CB 1.676 31.964 30.300 -0.020 0.000 1.085 217 R HN 0.316 nan 8.270 nan 0.000 0.453 218 V N 2.737 122.649 119.914 -0.003 0.000 2.417 218 V HA 0.586 4.701 4.120 -0.008 0.000 0.291 218 V C 0.099 176.208 176.094 0.025 0.000 1.024 218 V CA -0.761 61.545 62.300 0.010 0.000 0.861 218 V CB 1.550 33.373 31.823 0.001 0.000 0.985 218 V HN 0.926 nan 8.190 nan 0.000 0.436 219 A N 3.847 126.694 122.820 0.045 0.000 2.281 219 A HA 0.965 5.280 4.320 -0.008 0.000 0.329 219 A C 0.072 177.699 177.584 0.073 0.000 1.122 219 A CA -0.324 51.754 52.037 0.067 0.000 0.850 219 A CB 1.318 20.372 19.000 0.089 0.000 1.207 219 A HN 1.281 nan 8.150 nan 0.000 0.495 220 A N 0.631 123.511 122.820 0.100 0.000 2.304 220 A HA 0.661 4.976 4.320 -0.008 0.000 0.323 220 A C -0.545 177.133 177.584 0.156 0.000 1.195 220 A CA -0.403 51.705 52.037 0.119 0.000 0.826 220 A CB 0.275 19.352 19.000 0.127 0.000 1.184 220 A HN 0.746 nan 8.150 nan 0.000 0.496 221 L N 1.944 123.273 121.223 0.177 0.000 2.343 221 L HA 0.632 4.967 4.340 -0.008 0.000 0.275 221 L C 0.960 177.987 176.870 0.262 0.000 1.056 221 L CA -0.632 54.326 54.840 0.198 0.000 0.804 221 L CB 1.675 43.875 42.059 0.236 0.000 1.203 221 L HN 0.832 nan 8.230 nan 0.000 0.440 222 A N 1.975 124.914 122.820 0.199 0.000 2.406 222 A HA 0.131 4.446 4.320 -0.008 0.000 0.243 222 A C 0.019 177.660 177.584 0.096 0.000 1.082 222 A CA -0.133 51.992 52.037 0.148 0.000 0.786 222 A CB 0.211 19.259 19.000 0.079 0.000 1.029 222 A HN 0.778 nan 8.150 nan 0.000 0.495 223 Q N -0.102 119.564 119.800 -0.223 0.000 2.315 223 Q HA 0.332 4.667 4.340 -0.008 0.000 0.289 223 Q C -1.069 174.700 176.000 -0.385 0.000 1.044 223 Q CA 0.792 56.066 55.803 -0.882 0.000 0.920 223 Q CB 0.086 28.206 28.738 -1.030 0.000 1.214 223 Q HN 0.720 nan 8.270 nan 0.000 0.392 224 Y N 0.238 120.228 120.300 -0.517 0.000 2.597 224 Y HA 0.620 5.165 4.550 -0.008 0.000 0.340 224 Y C -1.402 174.520 175.900 0.037 0.000 1.097 224 Y CA -1.488 56.526 58.100 -0.143 0.000 1.037 224 Y CB 1.082 39.526 38.460 -0.027 0.000 1.305 224 Y HN 0.450 nan 8.280 nan 0.000 0.463 225 R N 1.563 122.139 120.500 0.126 0.000 2.540 225 R HA 0.354 4.689 4.340 -0.008 0.000 0.287 225 R C -0.810 175.637 176.300 0.245 0.000 0.980 225 R CA -1.269 54.899 56.100 0.114 0.000 0.966 225 R CB 1.676 32.025 30.300 0.082 0.000 1.106 225 R HN 0.732 nan 8.270 nan 0.000 0.480 226 K N 0.706 121.225 120.400 0.198 0.000 2.530 226 K HA -0.103 4.213 4.320 -0.008 0.000 0.280 226 K C 0.751 177.470 176.600 0.198 0.000 1.004 226 K CA 1.592 58.021 56.287 0.238 0.000 1.071 226 K CB 0.085 32.681 32.500 0.160 0.000 0.876 226 K HN 0.816 nan 8.250 nan 0.000 0.487 227 G N 2.947 111.876 108.800 0.214 0.000 2.279 227 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.223 227 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.223 227 G C -0.355 174.637 174.900 0.153 0.000 1.015 227 G CA 0.060 45.255 45.100 0.158 0.000 0.621 227 G HN 0.660 nan 8.290 nan 0.000 0.506 228 E N 1.229 121.532 120.200 0.173 0.000 2.343 228 E HA 0.485 4.830 4.350 -0.008 0.000 0.269 228 E C -0.274 176.340 176.600 0.022 0.000 1.047 228 E CA -0.039 56.428 56.400 0.111 0.000 0.874 228 E CB 0.816 30.591 29.700 0.125 0.000 1.033 228 E HN 0.097 nan 8.360 nan 0.000 0.409 229 T N 4.657 119.178 114.554 -0.056 0.000 2.752 229 T HA 0.182 4.527 4.350 -0.008 0.000 0.295 229 T C -2.158 172.285 174.700 -0.430 0.000 0.923 229 T CA -1.295 60.648 62.100 -0.262 0.000 1.112 229 T CB 0.337 69.141 68.868 -0.107 0.000 0.884 229 T HN 0.227 nan 8.240 nan 0.000 0.525 230 P HA 0.327 nan 4.420 nan 0.000 0.272 230 P C -0.722 176.326 177.300 -0.421 0.000 1.223 230 P CA -0.556 62.125 63.100 -0.699 0.000 0.784 230 P CB 0.517 31.598 31.700 -1.032 0.000 0.923 231 V N -0.510 119.257 119.914 -0.245 0.000 3.001 231 V HA 0.496 4.611 4.120 -0.008 0.000 0.314 231 V C -0.339 175.699 176.094 -0.094 0.000 1.099 231 V CA -1.328 60.873 62.300 -0.164 0.000 0.989 231 V CB 1.475 33.224 31.823 -0.123 0.000 1.040 231 V HN 0.165 nan 8.190 nan 0.000 0.434 232 L N 2.369 123.540 121.223 -0.087 0.000 2.456 232 L HA 0.322 4.657 4.340 -0.008 0.000 0.272 232 L C 0.512 177.394 176.870 0.021 0.000 1.189 232 L CA 0.422 55.249 54.840 -0.020 0.000 0.846 232 L CB -0.285 41.743 42.059 -0.051 0.000 1.111 232 L HN 0.979 nan 8.230 nan 0.000 0.475 233 H N 2.003 121.079 119.070 0.011 0.000 3.004 233 H HA 0.385 4.937 4.556 -0.006 0.000 0.316 233 H C 0.232 175.569 175.328 0.015 0.000 1.014 233 H CA 0.531 56.593 56.048 0.023 0.000 1.454 233 H CB 0.417 30.215 29.762 0.059 0.000 1.472 233 H HN 0.635 nan 8.280 nan 0.000 0.571 234 G N 2.122 110.614 108.800 -0.513 0.000 2.552 234 G HA2 0.628 4.584 3.960 -0.008 0.000 0.324 234 G HA3 0.628 4.584 3.960 -0.008 0.000 0.324 234 G C -0.441 174.177 174.900 -0.471 0.000 1.217 234 G CA -0.433 44.446 45.100 -0.369 0.000 0.989 234 G HN 1.092 nan 8.290 nan 0.000 0.490 235 G N -2.380 106.290 108.800 -0.217 0.000 2.453 235 G HA2 0.455 4.410 3.960 -0.008 0.000 0.665 235 G HA3 0.455 4.410 3.960 -0.008 0.000 0.665 235 G C 0.559 175.427 174.900 -0.054 0.000 1.411 235 G CA 0.079 45.101 45.100 -0.130 0.000 0.889 235 G HN 1.521 nan 8.290 nan 0.000 0.651 236 G N -0.581 108.206 108.800 -0.021 0.000 2.712 236 G HA2 0.330 4.285 3.960 -0.008 0.000 0.212 236 G HA3 0.330 4.285 3.960 -0.008 0.000 0.212 236 G C 1.323 176.231 174.900 0.012 0.000 1.142 236 G CA 1.531 46.630 45.100 -0.002 0.000 0.789 236 G HN 0.544 nan 8.290 nan 0.000 0.535 237 I N 0.935 121.521 120.570 0.026 0.000 3.098 237 I HA 0.052 4.217 4.170 -0.008 0.000 0.241 237 I C 2.609 178.771 176.117 0.075 0.000 1.081 237 I CA 1.814 63.143 61.300 0.048 0.000 1.487 237 I CB -1.181 36.855 38.000 0.060 0.000 1.366 237 I HN 0.196 nan 8.210 nan 0.000 0.463 238 T N -1.218 113.409 114.554 0.123 0.000 3.069 238 T HA 0.274 4.619 4.350 -0.008 0.000 0.252 238 T C 1.107 175.967 174.700 0.268 0.000 1.053 238 T CA -0.072 62.151 62.100 0.206 0.000 0.964 238 T CB -0.510 68.530 68.868 0.286 0.000 1.005 238 T HN 0.235 nan 8.240 nan 0.000 0.532 239 G N 1.449 110.293 108.800 0.072 0.000 2.414 239 G HA2 0.326 4.281 3.960 -0.008 0.000 0.236 239 G HA3 0.326 4.281 3.960 -0.008 0.000 0.236 239 G C -0.076 174.881 174.900 0.096 0.000 1.293 239 G CA -0.371 44.689 45.100 -0.066 0.000 0.869 239 G HN 0.391 nan 8.290 nan 0.000 0.556 240 S N 1.221 116.999 115.700 0.131 0.000 2.531 240 S HA 0.179 4.645 4.470 -0.008 0.000 0.279 240 S C 1.113 175.813 174.600 0.166 0.000 1.305 240 S CA -0.545 57.746 58.200 0.151 0.000 1.058 240 S CB 0.162 63.457 63.200 0.158 0.000 0.899 240 S HN 0.556 nan 8.310 nan 0.000 0.493 241 R N 2.013 122.575 120.500 0.104 0.000 2.827 241 R HA 0.388 4.723 4.340 -0.008 0.000 0.269 241 R C -0.168 176.224 176.300 0.154 0.000 1.048 241 R CA 0.371 56.500 56.100 0.049 0.000 1.173 241 R CB 0.258 30.512 30.300 -0.076 0.000 1.070 241 R HN 0.675 nan 8.270 nan 0.000 0.498 242 F N -2.990 116.932 119.950 -0.048 0.000 2.779 242 F HA 0.702 5.223 4.527 -0.011 0.000 0.316 242 F C -0.688 175.099 175.800 -0.023 0.000 1.164 242 F CA -0.811 57.176 58.000 -0.022 0.000 0.924 242 F CB 1.623 40.611 39.000 -0.019 0.000 1.348 242 F HN 0.658 nan 8.300 nan 0.000 0.467 243 G N 1.668 110.611 108.800 0.238 0.000 2.196 243 G HA2 0.088 4.043 3.960 -0.008 0.000 0.215 243 G HA3 0.088 4.043 3.960 -0.008 0.000 0.215 243 G C -2.002 173.045 174.900 0.245 0.000 1.640 243 G CA -1.098 44.101 45.100 0.166 0.000 0.946 243 G HN 1.001 nan 8.290 nan 0.000 0.710 244 N N 2.058 120.890 118.700 0.220 0.000 2.356 244 N HA -0.041 4.694 4.740 -0.008 0.000 0.252 244 N C 1.263 176.889 175.510 0.193 0.000 1.241 244 N CA 1.570 54.720 53.050 0.167 0.000 0.861 244 N CB 0.181 38.742 38.487 0.122 0.000 1.075 244 N HN 0.931 nan 8.380 nan 0.000 0.461 245 N N 1.609 120.358 118.700 0.081 0.000 2.965 245 N HA -0.206 4.529 4.740 -0.008 0.000 0.232 245 N C -0.562 174.818 175.510 -0.215 0.000 0.913 245 N CA 1.209 54.222 53.050 -0.061 0.000 0.981 245 N CB -0.865 37.579 38.487 -0.071 0.000 1.077 245 N HN 0.630 nan 8.380 nan 0.000 0.589 246 W N 0.553 121.857 121.300 0.007 0.000 2.714 246 W HA 0.503 5.163 4.660 0.001 0.000 0.353 246 W C -0.236 176.245 176.519 -0.062 0.000 0.999 246 W CA 0.041 57.356 57.345 -0.049 0.000 1.629 246 W CB 0.844 30.217 29.460 -0.144 0.000 1.106 246 W HN -0.160 nan 8.180 nan 0.000 0.545 247 V N 1.130 121.124 119.914 0.134 0.000 2.623 247 V HA 0.182 4.297 4.120 -0.008 0.000 0.304 247 V C 0.074 176.193 176.094 0.041 0.000 1.054 247 V CA -0.696 61.653 62.300 0.081 0.000 0.882 247 V CB 2.279 34.165 31.823 0.105 0.000 1.002 247 V HN -0.087 nan 8.190 nan 0.000 0.424 248 D N 2.757 123.167 120.400 0.016 0.000 2.240 248 D HA 0.274 4.909 4.640 -0.008 0.000 0.206 248 D C 0.268 176.576 176.300 0.015 0.000 0.963 248 D CA 1.237 55.238 54.000 0.002 0.000 0.863 248 D CB 1.586 42.377 40.800 -0.015 0.000 0.973 248 D HN 0.429 nan 8.370 nan 0.000 0.501 249 I N -0.415 120.168 120.570 0.023 0.000 2.908 249 I HA 0.422 4.588 4.170 -0.008 0.000 0.300 249 I C -1.927 174.213 176.117 0.039 0.000 1.385 249 I CA -0.767 60.551 61.300 0.030 0.000 1.004 249 I CB 2.173 40.184 38.000 0.019 0.000 1.309 249 I HN -0.173 nan 8.210 nan 0.000 0.449 250 A N 4.764 127.613 122.820 0.047 0.000 2.340 250 A HA 0.993 5.308 4.320 -0.008 0.000 0.331 250 A C -1.018 176.604 177.584 0.064 0.000 1.140 250 A CA -0.089 51.979 52.037 0.052 0.000 0.801 250 A CB 1.582 20.607 19.000 0.042 0.000 1.234 250 A HN 1.011 nan 8.150 nan 0.000 0.469 251 A N 1.925 124.788 122.820 0.071 0.000 2.566 251 A HA 0.880 5.195 4.320 -0.008 0.000 0.292 251 A C -3.062 174.591 177.584 0.116 0.000 1.112 251 A CA -1.902 50.182 52.037 0.078 0.000 0.707 251 A CB 0.878 19.882 19.000 0.007 0.000 1.302 251 A HN 0.515 nan 8.150 nan 0.000 0.409 252 P HA 0.132 nan 4.420 nan 0.000 0.257 252 P C 0.629 177.943 177.300 0.024 0.000 1.162 252 P CA 1.374 64.554 63.100 0.134 0.000 0.762 252 P CB 0.397 31.884 31.700 -0.355 0.000 0.753 253 G N 2.460 111.366 108.800 0.178 0.000 5.021 253 G HA2 0.130 4.085 3.960 -0.008 0.000 0.254 253 G HA3 0.130 4.085 3.960 -0.008 0.000 0.254 253 G C -0.490 174.412 174.900 0.003 0.000 0.932 253 G CA 0.017 45.152 45.100 0.059 0.000 0.743 253 G HN 0.483 nan 8.290 nan 0.000 0.441 254 Q N 0.573 120.474 119.800 0.168 0.000 2.331 254 Q HA 0.441 4.776 4.340 -0.008 0.000 0.272 254 Q C -0.173 175.979 176.000 0.253 0.000 1.062 254 Q CA -0.788 55.032 55.803 0.028 0.000 0.806 254 Q CB 1.567 30.296 28.738 -0.016 0.000 1.312 254 Q HN 0.111 nan 8.270 nan 0.000 0.431 255 N N 2.642 121.432 118.700 0.150 0.000 2.746 255 N HA -0.142 4.593 4.740 -0.008 0.000 0.250 255 N C -1.615 174.127 175.510 0.386 0.000 1.055 255 N CA 0.553 53.733 53.050 0.217 0.000 0.699 255 N CB -0.701 37.865 38.487 0.132 0.000 0.919 255 N HN 0.503 nan 8.380 nan 0.000 0.548 256 I N 1.061 121.803 120.570 0.287 0.000 2.339 256 I HA 0.234 4.399 4.170 -0.008 0.000 0.290 256 I C 0.730 176.987 176.117 0.232 0.000 0.994 256 I CA -0.310 61.164 61.300 0.290 0.000 1.191 256 I CB 1.031 39.133 38.000 0.170 0.000 1.343 256 I HN 0.075 nan 8.210 nan 0.000 0.458 257 T N 7.763 122.426 114.554 0.182 0.000 2.856 257 T HA 0.583 4.929 4.350 -0.008 0.000 0.292 257 T C -0.246 174.496 174.700 0.071 0.000 0.980 257 T CA -0.078 62.018 62.100 -0.006 0.000 1.091 257 T CB 0.493 69.362 68.868 0.002 0.000 0.936 257 T HN 0.420 nan 8.240 nan 0.000 0.503 258 F N 1.046 121.023 119.950 0.044 0.000 2.664 258 F HA 0.803 5.325 4.527 -0.009 0.000 0.317 258 F C -1.398 174.394 175.800 -0.013 0.000 1.108 258 F CA -2.055 55.951 58.000 0.010 0.000 0.957 258 F CB 0.627 39.616 39.000 -0.018 0.000 1.365 258 F HN 0.334 nan 8.300 nan 0.000 0.475 259 L N 2.386 123.772 121.223 0.272 0.000 2.312 259 L HA 0.605 4.940 4.340 -0.008 0.000 0.281 259 L C -0.378 176.603 176.870 0.186 0.000 1.070 259 L CA -0.228 54.690 54.840 0.130 0.000 0.805 259 L CB 1.021 43.094 42.059 0.023 0.000 1.174 259 L HN 0.733 nan 8.230 nan 0.000 0.434 260 R N 4.600 125.160 120.500 0.101 0.000 2.720 260 R HA 0.415 4.750 4.340 -0.008 0.000 0.272 260 R C -1.832 174.436 176.300 -0.054 0.000 0.991 260 R CA -1.586 54.544 56.100 0.050 0.000 1.010 260 R CB 0.588 30.942 30.300 0.090 0.000 1.141 260 R HN 0.429 nan 8.270 nan 0.000 0.494 261 P HA -0.163 nan 4.420 nan 0.000 0.221 261 P C 0.055 177.335 177.300 -0.033 0.000 1.145 261 P CA 1.211 64.190 63.100 -0.202 0.000 0.795 261 P CB 0.120 31.477 31.700 -0.572 0.000 0.775 262 D N -1.707 118.713 120.400 0.034 0.000 2.319 262 D HA 0.230 4.865 4.640 -0.008 0.000 0.230 262 D C 1.018 177.344 176.300 0.044 0.000 1.094 262 D CA 0.093 54.138 54.000 0.074 0.000 0.856 262 D CB -0.614 40.257 40.800 0.118 0.000 0.915 262 D HN 0.107 nan 8.370 nan 0.000 0.517 263 A N -0.237 122.596 122.820 0.023 0.000 3.553 263 A HA -0.291 4.024 4.320 -0.008 0.000 0.261 263 A C 0.776 178.370 177.584 0.017 0.000 1.096 263 A CA 1.387 53.436 52.037 0.019 0.000 1.308 263 A CB -2.297 16.722 19.000 0.031 0.000 1.084 263 A HN 0.602 nan 8.150 nan 0.000 0.914 264 K N 0.465 120.877 120.400 0.019 0.000 2.127 264 K HA 0.612 4.927 4.320 -0.008 0.000 0.240 264 K C 0.328 176.919 176.600 -0.015 0.000 1.024 264 K CA 0.069 56.359 56.287 0.005 0.000 0.918 264 K CB 0.414 32.920 32.500 0.010 0.000 1.108 264 K HN 0.691 nan 8.250 nan 0.000 0.485 265 T N -2.515 112.006 114.554 -0.056 0.000 2.945 265 T HA 0.634 4.979 4.350 -0.008 0.000 0.286 265 T C 0.240 174.791 174.700 -0.247 0.000 1.025 265 T CA -0.773 61.242 62.100 -0.142 0.000 1.039 265 T CB 1.595 70.379 68.868 -0.140 0.000 1.068 265 T HN 0.733 nan 8.240 nan 0.000 0.497 266 G N -0.072 108.360 108.800 -0.613 0.000 2.714 266 G HA2 0.646 4.601 3.960 -0.008 0.000 0.292 266 G HA3 0.646 4.601 3.960 -0.008 0.000 0.292 266 G C -1.234 172.967 174.900 -1.165 0.000 1.308 266 G CA -0.883 43.745 45.100 -0.786 0.000 0.964 266 G HN 0.840 nan 8.290 nan 0.000 0.484 267 T N -0.530 113.668 114.554 -0.593 0.000 2.879 267 T HA 0.718 5.063 4.350 -0.008 0.000 0.290 267 T C 0.047 174.810 174.700 0.105 0.000 0.993 267 T CA -0.179 61.767 62.100 -0.256 0.000 0.975 267 T CB 1.656 70.474 68.868 -0.085 0.000 0.981 267 T HN 0.973 nan 8.240 nan 0.000 0.439 268 G N 0.989 109.989 108.800 0.334 0.000 2.680 268 G HA2 0.703 4.658 3.960 -0.008 0.000 0.290 268 G HA3 0.703 4.658 3.960 -0.008 0.000 0.290 268 G C -1.326 173.674 174.900 0.167 0.000 1.355 268 G CA -0.682 44.630 45.100 0.354 0.000 0.903 268 G HN 0.654 nan 8.290 nan 0.000 0.474 269 S N -1.467 114.274 115.700 0.068 0.000 2.541 269 S HA 0.955 5.420 4.470 -0.008 0.000 0.280 269 S C 0.153 174.712 174.600 -0.068 0.000 1.112 269 S CA 0.165 58.289 58.200 -0.128 0.000 0.925 269 S CB 1.825 64.787 63.200 -0.396 0.000 1.067 269 S HN 2.078 nan 8.310 nan 0.000 0.479 270 G N 0.839 109.588 108.800 -0.085 0.000 2.357 270 G HA2 0.146 4.101 3.960 -0.008 0.000 0.289 270 G HA3 0.146 4.101 3.960 -0.008 0.000 0.289 270 G C 0.409 175.342 174.900 0.055 0.000 1.302 270 G CA 0.097 45.234 45.100 0.062 0.000 0.936 270 G HN 0.866 nan 8.290 nan 0.000 0.513 271 T N -1.906 112.693 114.554 0.075 0.000 3.023 271 T HA 0.103 4.448 4.350 -0.008 0.000 0.266 271 T C 2.313 177.035 174.700 0.036 0.000 1.093 271 T CA 2.272 64.403 62.100 0.052 0.000 1.129 271 T CB -0.120 68.777 68.868 0.048 0.000 0.899 271 T HN 0.586 nan 8.240 nan 0.000 0.491 272 S N 2.082 117.816 115.700 0.057 0.000 2.348 272 S HA -0.105 4.360 4.470 -0.008 0.000 0.221 272 S C 2.051 176.635 174.600 -0.028 0.000 1.033 272 S CA 1.564 59.800 58.200 0.061 0.000 1.010 272 S CB -0.363 62.938 63.200 0.167 0.000 0.891 272 S HN 0.598 nan 8.310 nan 0.000 0.442 273 E N 1.687 121.857 120.200 -0.050 0.000 2.077 273 E HA -0.019 4.326 4.350 -0.008 0.000 0.193 273 E C 2.255 178.792 176.600 -0.106 0.000 0.989 273 E CA 1.120 57.468 56.400 -0.087 0.000 0.800 273 E CB -0.486 29.180 29.700 -0.056 0.000 0.746 273 E HN 0.477 nan 8.360 nan 0.000 0.452 274 A N 0.337 123.115 122.820 -0.071 0.000 1.908 274 A HA -0.219 4.096 4.320 -0.008 0.000 0.218 274 A C 2.372 179.921 177.584 -0.058 0.000 1.181 274 A CA 2.125 54.120 52.037 -0.070 0.000 0.627 274 A CB -1.092 17.902 19.000 -0.009 0.000 0.818 274 A HN 0.276 nan 8.150 nan 0.000 0.445 275 T N 0.373 114.908 114.554 -0.031 0.000 2.720 275 T HA -0.054 4.291 4.350 -0.008 0.000 0.268 275 T C 2.219 176.901 174.700 -0.031 0.000 1.037 275 T CA 1.665 63.753 62.100 -0.021 0.000 1.144 275 T CB -0.501 68.368 68.868 0.001 0.000 0.864 275 T HN 0.620 nan 8.240 nan 0.000 0.444 276 A N 1.091 123.884 122.820 -0.044 0.000 1.908 276 A HA -0.055 4.260 4.320 -0.008 0.000 0.218 276 A C 2.295 179.852 177.584 -0.045 0.000 1.181 276 A CA 1.323 53.335 52.037 -0.041 0.000 0.627 276 A CB -0.815 18.150 19.000 -0.058 0.000 0.818 276 A HN 0.532 nan 8.150 nan 0.000 0.445 277 I N -0.598 119.918 120.570 -0.089 0.000 2.226 277 I HA -0.208 3.957 4.170 -0.008 0.000 0.245 277 I C 2.337 178.407 176.117 -0.077 0.000 1.100 277 I CA 1.066 62.301 61.300 -0.109 0.000 1.374 277 I CB -0.265 37.589 38.000 -0.243 0.000 1.057 277 I HN 0.158 nan 8.210 nan 0.000 0.413 278 V N 0.017 119.891 119.914 -0.066 0.000 2.343 278 V HA -0.275 3.841 4.120 -0.008 0.000 0.247 278 V C 2.519 178.582 176.094 -0.052 0.000 1.051 278 V CA 2.102 64.369 62.300 -0.054 0.000 1.036 278 V CB -0.537 31.263 31.823 -0.039 0.000 0.654 278 V HN 0.374 nan 8.190 nan 0.000 0.451 279 S N 0.527 116.205 115.700 -0.036 0.000 2.383 279 S HA -0.157 4.309 4.470 -0.008 0.000 0.229 279 S C 2.061 176.647 174.600 -0.022 0.000 1.030 279 S CA 1.421 59.606 58.200 -0.025 0.000 1.002 279 S CB -0.677 62.522 63.200 -0.002 0.000 0.829 279 S HN 0.713 nan 8.310 nan 0.000 0.467 280 G N 1.047 109.841 108.800 -0.010 0.000 2.422 280 G HA2 -0.137 3.819 3.960 -0.008 0.000 0.218 280 G HA3 -0.137 3.819 3.960 -0.008 0.000 0.218 280 G C 1.428 176.304 174.900 -0.040 0.000 1.146 280 G CA 0.946 46.057 45.100 0.019 0.000 0.769 280 G HN 0.436 nan 8.290 nan 0.000 0.547 281 V N 0.846 120.711 119.914 -0.082 0.000 2.307 281 V HA -0.092 4.023 4.120 -0.008 0.000 0.245 281 V C 2.890 178.882 176.094 -0.170 0.000 1.045 281 V CA 1.337 63.562 62.300 -0.125 0.000 1.024 281 V CB -0.459 31.301 31.823 -0.106 0.000 0.651 281 V HN 0.324 nan 8.190 nan 0.000 0.449 282 L N 0.159 121.292 121.223 -0.150 0.000 2.083 282 L HA -0.180 4.155 4.340 -0.008 0.000 0.209 282 L C 2.726 179.467 176.870 -0.216 0.000 1.083 282 L CA 1.527 56.249 54.840 -0.196 0.000 0.752 282 L CB -0.766 41.205 42.059 -0.147 0.000 0.899 282 L HN 0.365 nan 8.230 nan 0.000 0.433 283 A N 0.024 122.753 122.820 -0.152 0.000 1.883 283 A HA -0.226 4.089 4.320 -0.008 0.000 0.217 283 A C 2.545 179.897 177.584 -0.387 0.000 1.186 283 A CA 1.893 53.851 52.037 -0.130 0.000 0.624 283 A CB -0.803 18.229 19.000 0.054 0.000 0.822 283 A HN 0.411 nan 8.150 nan 0.000 0.444 284 A N -0.515 121.941 122.820 -0.607 0.000 1.883 284 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 284 A C 2.274 179.557 177.584 -0.502 0.000 1.186 284 A CA 1.979 53.425 52.037 -0.985 0.000 0.624 284 A CB -0.597 18.041 19.000 -0.603 0.000 0.822 284 A HN 0.554 nan 8.150 nan 0.000 0.444 285 M N -0.084 119.307 119.600 -0.349 0.000 2.080 285 M HA -0.153 4.322 4.480 -0.008 0.000 0.260 285 M C 2.415 178.565 176.300 -0.250 0.000 1.068 285 M CA 2.140 57.256 55.300 -0.308 0.000 1.109 285 M CB -0.905 31.339 32.600 -0.594 0.000 1.342 285 M HN 0.686 nan 8.290 nan 0.000 0.405 286 T N -1.559 112.823 114.554 -0.286 0.000 2.881 286 T HA -0.130 4.216 4.350 -0.008 0.000 0.270 286 T C 1.842 176.551 174.700 0.015 0.000 1.068 286 T CA 1.541 63.569 62.100 -0.120 0.000 1.131 286 T CB -0.850 67.952 68.868 -0.110 0.000 0.871 286 T HN 0.526 nan 8.240 nan 0.000 0.479 287 S N 0.724 116.402 115.700 -0.036 0.000 2.402 287 S HA -0.176 4.290 4.470 -0.008 0.000 0.233 287 S C 2.174 176.826 174.600 0.087 0.000 1.030 287 S CA 1.204 59.431 58.200 0.045 0.000 1.003 287 S CB -1.472 61.758 63.200 0.050 0.000 0.813 287 S HN 0.709 nan 8.310 nan 0.000 0.477 288 c N 1.272 119.949 118.600 0.129 0.000 2.464 288 c HA 0.351 4.916 4.570 -0.008 0.000 0.278 288 c C 1.086 175.255 174.090 0.132 0.000 1.375 288 c CA 0.209 56.624 56.329 0.144 0.000 1.761 288 c CB -1.403 41.219 42.510 0.186 0.000 1.944 288 c HN 0.780 nan 8.230 nan 0.000 0.509 289 N N -0.596 118.248 118.700 0.240 0.000 2.932 289 N HA 0.133 4.868 4.740 -0.008 0.000 0.242 289 N C -2.241 173.387 175.510 0.196 0.000 1.351 289 N CA -0.884 52.264 53.050 0.164 0.000 0.785 289 N CB 0.879 39.397 38.487 0.052 0.000 1.501 289 N HN -0.050 nan 8.380 nan 0.000 0.584 290 P HA -0.013 nan 4.420 nan 0.000 0.229 290 P C 0.482 177.822 177.300 0.066 0.000 1.160 290 P CA 0.681 63.826 63.100 0.075 0.000 0.777 290 P CB 0.411 32.140 31.700 0.048 0.000 0.814 291 R N -0.284 120.257 120.500 0.068 0.000 2.310 291 R HA 0.311 4.647 4.340 -0.008 0.000 0.202 291 R C 1.048 177.388 176.300 0.066 0.000 0.933 291 R CA -0.237 55.894 56.100 0.052 0.000 1.054 291 R CB -0.107 30.215 30.300 0.036 0.000 0.985 291 R HN 0.120 nan 8.270 nan 0.000 0.489 292 A N 1.528 124.419 122.820 0.117 0.000 2.406 292 A HA 0.139 4.454 4.320 -0.008 0.000 0.243 292 A C 0.683 178.332 177.584 0.107 0.000 1.082 292 A CA -0.184 51.942 52.037 0.149 0.000 0.786 292 A CB 0.228 19.444 19.000 0.360 0.000 1.029 292 A HN 0.320 nan 8.150 nan 0.000 0.495 293 T N -0.993 113.616 114.554 0.090 0.000 2.898 293 T HA 0.453 4.798 4.350 -0.008 0.000 0.301 293 T C 1.314 176.048 174.700 0.055 0.000 1.049 293 T CA -0.039 62.096 62.100 0.058 0.000 1.095 293 T CB 1.106 70.000 68.868 0.044 0.000 0.976 293 T HN 1.302 nan 8.240 nan 0.000 0.539 294 A N 2.357 125.194 122.820 0.028 0.000 1.917 294 A HA -0.084 4.231 4.320 -0.008 0.000 0.219 294 A C 2.507 180.100 177.584 0.015 0.000 1.182 294 A CA 2.300 54.343 52.037 0.010 0.000 0.633 294 A CB -1.810 17.194 19.000 0.006 0.000 0.819 294 A HN 0.943 nan 8.150 nan 0.000 0.448 295 T N -0.650 113.919 114.554 0.024 0.000 2.720 295 T HA -0.176 4.169 4.350 -0.008 0.000 0.268 295 T C 1.875 176.598 174.700 0.040 0.000 1.037 295 T CA 1.567 63.681 62.100 0.024 0.000 1.144 295 T CB -0.239 68.642 68.868 0.021 0.000 0.864 295 T HN 0.703 nan 8.240 nan 0.000 0.444 296 E N 0.492 120.735 120.200 0.071 0.000 2.077 296 E HA -0.093 4.252 4.350 -0.008 0.000 0.193 296 E C 2.238 178.935 176.600 0.162 0.000 0.989 296 E CA 0.796 57.272 56.400 0.125 0.000 0.800 296 E CB -0.183 29.617 29.700 0.165 0.000 0.746 296 E HN 0.420 nan 8.360 nan 0.000 0.452 297 L N 0.885 122.166 121.223 0.096 0.000 1.989 297 L HA -0.229 4.106 4.340 -0.008 0.000 0.211 297 L C 2.833 179.658 176.870 -0.075 0.000 1.071 297 L CA 1.741 56.520 54.840 -0.102 0.000 0.749 297 L CB -0.396 41.538 42.059 -0.208 0.000 0.890 297 L HN 0.119 nan 8.230 nan 0.000 0.431 298 K N 0.122 120.501 120.400 -0.035 0.000 2.026 298 K HA -0.257 4.058 4.320 -0.008 0.000 0.208 298 K C 2.348 178.942 176.600 -0.010 0.000 1.048 298 K CA 1.572 57.842 56.287 -0.028 0.000 0.929 298 K CB -0.127 32.363 32.500 -0.016 0.000 0.713 298 K HN 0.079 nan 8.250 nan 0.000 0.439 299 R N -0.035 120.472 120.500 0.011 0.000 2.083 299 R HA -0.137 4.198 4.340 -0.008 0.000 0.237 299 R C 1.953 178.271 176.300 0.030 0.000 1.137 299 R CA 2.322 58.434 56.100 0.020 0.000 0.951 299 R CB -0.516 29.802 30.300 0.029 0.000 0.851 299 R HN 0.251 nan 8.270 nan 0.000 0.434 300 T N 1.718 116.309 114.554 0.061 0.000 2.746 300 T HA -0.159 4.186 4.350 -0.008 0.000 0.267 300 T C 1.706 176.425 174.700 0.031 0.000 1.039 300 T CA 1.289 63.438 62.100 0.082 0.000 1.142 300 T CB -0.255 68.739 68.868 0.209 0.000 0.866 300 T HN 0.170 nan 8.240 nan 0.000 0.444 301 L N 0.888 122.105 121.223 -0.009 0.000 1.989 301 L HA -0.035 4.301 4.340 -0.008 0.000 0.211 301 L C 2.182 179.048 176.870 -0.007 0.000 1.071 301 L CA 1.695 56.519 54.840 -0.026 0.000 0.749 301 L CB -0.561 41.466 42.059 -0.054 0.000 0.890 301 L HN 0.255 nan 8.230 nan 0.000 0.431 302 L N -1.184 120.036 121.223 -0.005 0.000 2.072 302 L HA -0.166 4.170 4.340 -0.008 0.000 0.205 302 L C 2.504 179.376 176.870 0.003 0.000 1.079 302 L CA 1.362 56.201 54.840 -0.001 0.000 0.752 302 L CB -0.700 41.355 42.059 -0.006 0.000 0.906 302 L HN 0.322 nan 8.230 nan 0.000 0.436 303 E N 0.209 120.412 120.200 0.006 0.000 2.110 303 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 303 E C 2.269 178.873 176.600 0.006 0.000 0.988 303 E CA 1.615 58.018 56.400 0.005 0.000 0.804 303 E CB 0.004 29.710 29.700 0.010 0.000 0.745 303 E HN 0.486 nan 8.360 nan 0.000 0.458 304 S N 0.487 116.194 115.700 0.013 0.000 2.489 304 S HA 0.127 4.592 4.470 -0.008 0.000 0.228 304 S C 0.994 175.603 174.600 0.015 0.000 0.995 304 S CA 0.135 58.344 58.200 0.015 0.000 0.934 304 S CB 0.029 63.242 63.200 0.023 0.000 0.771 304 S HN 0.221 nan 8.310 nan 0.000 0.522 305 A N 2.163 124.992 122.820 0.016 0.000 2.531 305 A HA 0.269 4.584 4.320 -0.008 0.000 0.236 305 A C -0.039 177.556 177.584 0.018 0.000 1.062 305 A CA -0.211 51.844 52.037 0.030 0.000 0.760 305 A CB -0.115 18.906 19.000 0.034 0.000 0.995 305 A HN 0.420 nan 8.150 nan 0.000 0.501 306 D N 1.852 122.276 120.400 0.040 0.000 2.424 306 D HA 0.209 4.844 4.640 -0.008 0.000 0.244 306 D C -0.054 176.205 176.300 -0.067 0.000 1.134 306 D CA 0.589 54.567 54.000 -0.036 0.000 0.881 306 D CB 0.686 41.503 40.800 0.027 0.000 1.191 306 D HN 0.272 nan 8.370 nan 0.000 0.445 307 K N 2.792 123.064 120.400 -0.213 0.000 2.293 307 K HA 0.274 4.589 4.320 -0.008 0.000 0.267 307 K C -0.760 175.661 176.600 -0.297 0.000 1.010 307 K CA -0.645 55.557 56.287 -0.141 0.000 0.875 307 K CB 0.943 33.388 32.500 -0.090 0.000 1.106 307 K HN 0.366 nan 8.250 nan 0.000 0.450 308 Y N 3.293 123.578 120.300 -0.025 0.000 2.334 308 Y HA 0.176 4.721 4.550 -0.007 0.000 0.336 308 Y C -1.207 174.676 175.900 -0.027 0.000 0.960 308 Y CA -2.044 56.037 58.100 -0.032 0.000 1.164 308 Y CB 1.395 39.824 38.460 -0.053 0.000 1.155 308 Y HN 0.444 nan 8.280 nan 0.000 0.478 309 P HA -0.207 nan 4.420 nan 0.000 0.218 309 P C 1.347 178.678 177.300 0.052 0.000 1.148 309 P CA 1.841 64.970 63.100 0.047 0.000 0.822 309 P CB 0.193 31.907 31.700 0.023 0.000 0.784 310 S N -0.668 115.075 115.700 0.071 0.000 2.474 310 S HA -0.048 4.417 4.470 -0.008 0.000 0.235 310 S C 1.771 176.373 174.600 0.003 0.000 0.997 310 S CA 0.721 58.937 58.200 0.027 0.000 0.949 310 S CB -1.276 61.932 63.200 0.013 0.000 0.766 310 S HN 0.149 nan 8.310 nan 0.000 0.517 311 L N 0.853 122.096 121.223 0.034 0.000 2.640 311 L HA 0.279 4.614 4.340 -0.008 0.000 0.230 311 L C 1.763 178.652 176.870 0.030 0.000 1.123 311 L CA -0.096 54.750 54.840 0.009 0.000 0.900 311 L CB 0.099 42.167 42.059 0.015 0.000 1.146 311 L HN 0.159 nan 8.230 nan 0.000 0.484 312 V N 0.113 120.050 119.914 0.037 0.000 2.407 312 V HA -0.312 3.803 4.120 -0.008 0.000 0.248 312 V C 2.089 178.216 176.094 0.054 0.000 1.055 312 V CA 2.271 64.596 62.300 0.042 0.000 1.049 312 V CB -0.334 31.508 31.823 0.033 0.000 0.662 312 V HN 0.482 nan 8.190 nan 0.000 0.455 313 D N -0.252 120.176 120.400 0.047 0.000 2.219 313 D HA -0.141 4.494 4.640 -0.008 0.000 0.205 313 D C 2.157 178.544 176.300 0.146 0.000 0.970 313 D CA 1.164 55.212 54.000 0.080 0.000 0.851 313 D CB 0.038 40.871 40.800 0.056 0.000 0.943 313 D HN 0.403 nan 8.370 nan 0.000 0.488 314 K N -1.043 119.419 120.400 0.103 0.000 2.308 314 K HA 0.176 4.491 4.320 -0.008 0.000 0.197 314 K C -0.322 176.382 176.600 0.173 0.000 1.049 314 K CA 0.273 56.659 56.287 0.166 0.000 0.991 314 K CB 1.770 34.256 32.500 -0.024 0.000 0.836 314 K HN -0.035 nan 8.250 nan 0.000 0.500 315 V N 1.558 121.537 119.914 0.109 0.000 2.808 315 V HA 0.097 4.212 4.120 -0.008 0.000 0.308 315 V C -0.477 175.658 176.094 0.069 0.000 1.099 315 V CA -1.002 61.352 62.300 0.090 0.000 0.920 315 V CB 1.956 33.819 31.823 0.068 0.000 1.014 315 V HN 0.076 nan 8.190 nan 0.000 0.425 316 T N 4.455 119.042 114.554 0.055 0.000 2.822 316 T HA 0.058 4.403 4.350 -0.008 0.000 0.288 316 T C 0.847 175.562 174.700 0.025 0.000 0.991 316 T CA 0.817 62.934 62.100 0.029 0.000 1.176 316 T CB -0.218 68.650 68.868 0.000 0.000 0.951 316 T HN 0.911 nan 8.240 nan 0.000 0.526 317 E N 1.554 121.767 120.200 0.022 0.000 3.065 317 E HA -0.297 4.048 4.350 -0.008 0.000 0.277 317 E C 1.024 177.644 176.600 0.033 0.000 1.008 317 E CA 0.655 57.066 56.400 0.018 0.000 0.864 317 E CB -1.867 27.836 29.700 0.004 0.000 1.439 317 E HN 1.280 nan 8.360 nan 0.000 0.445 318 G N 0.917 109.748 108.800 0.051 0.000 2.225 318 G HA2 -0.390 3.565 3.960 -0.008 0.000 0.267 318 G HA3 -0.390 3.565 3.960 -0.008 0.000 0.267 318 G C 0.181 175.149 174.900 0.113 0.000 1.024 318 G CA 0.715 45.865 45.100 0.083 0.000 0.784 318 G HN 0.299 nan 8.290 nan 0.000 0.507 319 R N -0.680 119.867 120.500 0.078 0.000 2.449 319 R HA 0.401 4.736 4.340 -0.008 0.000 0.296 319 R C -0.062 176.298 176.300 0.101 0.000 1.047 319 R CA -0.129 56.019 56.100 0.079 0.000 1.018 319 R CB 1.205 31.531 30.300 0.044 0.000 0.962 319 R HN 0.108 nan 8.270 nan 0.000 0.428 320 V N 4.990 124.989 119.914 0.143 0.000 2.540 320 V HA 0.118 4.233 4.120 -0.008 0.000 0.302 320 V C -0.235 175.937 176.094 0.129 0.000 1.035 320 V CA -1.056 61.328 62.300 0.140 0.000 0.873 320 V CB 1.825 33.758 31.823 0.183 0.000 0.992 320 V HN 0.558 nan 8.190 nan 0.000 0.428 321 L N 5.002 126.289 121.223 0.106 0.000 2.628 321 L HA 0.139 4.474 4.340 -0.008 0.000 0.274 321 L C 0.185 177.118 176.870 0.106 0.000 1.209 321 L CA 1.046 55.935 54.840 0.081 0.000 0.930 321 L CB -0.155 41.938 42.059 0.056 0.000 1.183 321 L HN 0.760 nan 8.230 nan 0.000 0.492 322 N N 3.891 122.633 118.700 0.071 0.000 2.573 322 N HA 0.396 5.131 4.740 -0.008 0.000 0.262 322 N C 0.364 175.890 175.510 0.026 0.000 1.029 322 N CA 0.242 53.333 53.050 0.068 0.000 0.882 322 N CB 1.659 40.187 38.487 0.068 0.000 1.204 322 N HN 0.733 nan 8.380 nan 0.000 0.519 323 A N 2.908 125.731 122.820 0.006 0.000 1.929 323 A HA -0.106 4.209 4.320 -0.008 0.000 0.216 323 A C 1.808 179.381 177.584 -0.018 0.000 1.176 323 A CA 1.339 53.358 52.037 -0.031 0.000 0.628 323 A CB -0.418 18.536 19.000 -0.076 0.000 0.816 323 A HN 0.798 nan 8.150 nan 0.000 0.444 324 E N -0.100 120.100 120.200 -0.000 0.000 2.038 324 E HA -0.301 4.044 4.350 -0.008 0.000 0.195 324 E C 2.013 178.624 176.600 0.017 0.000 1.000 324 E CA 1.805 58.212 56.400 0.010 0.000 0.803 324 E CB -0.124 29.589 29.700 0.022 0.000 0.750 324 E HN 0.410 nan 8.360 nan 0.000 0.448 325 K N 0.504 120.917 120.400 0.022 0.000 2.057 325 K HA -0.048 4.267 4.320 -0.008 0.000 0.206 325 K C 1.854 178.471 176.600 0.029 0.000 1.050 325 K CA 1.455 57.757 56.287 0.025 0.000 0.935 325 K CB -0.529 31.985 32.500 0.024 0.000 0.715 325 K HN 0.227 nan 8.250 nan 0.000 0.439 326 A N 0.654 123.486 122.820 0.020 0.000 1.883 326 A HA -0.153 4.162 4.320 -0.008 0.000 0.217 326 A C 2.278 179.888 177.584 0.042 0.000 1.186 326 A CA 1.956 54.005 52.037 0.019 0.000 0.624 326 A CB -0.741 18.248 19.000 -0.020 0.000 0.822 326 A HN 0.339 nan 8.150 nan 0.000 0.444 327 I N -1.205 119.375 120.570 0.018 0.000 2.233 327 I HA -0.181 3.984 4.170 -0.008 0.000 0.243 327 I C 2.833 178.991 176.117 0.069 0.000 1.093 327 I CA 1.330 62.648 61.300 0.030 0.000 1.380 327 I CB -0.325 37.666 38.000 -0.014 0.000 1.067 327 I HN 0.395 nan 8.210 nan 0.000 0.413 328 S N 0.672 116.399 115.700 0.046 0.000 2.359 328 S HA -0.232 4.233 4.470 -0.008 0.000 0.223 328 S C 2.183 176.812 174.600 0.047 0.000 1.039 328 S CA 1.565 59.790 58.200 0.041 0.000 1.042 328 S CB -0.086 63.131 63.200 0.029 0.000 0.915 328 S HN 0.203 nan 8.310 nan 0.000 0.439 329 M N -0.027 119.608 119.600 0.059 0.000 2.065 329 M HA -0.023 4.452 4.480 -0.008 0.000 0.259 329 M C 2.017 178.360 176.300 0.071 0.000 1.069 329 M CA 1.484 56.818 55.300 0.056 0.000 1.110 329 M CB -1.610 31.028 32.600 0.064 0.000 1.328 329 M HN 0.495 nan 8.290 nan 0.000 0.405 330 F N 0.145 120.081 119.950 -0.023 0.000 2.146 330 F HA -0.209 4.314 4.527 -0.007 0.000 0.298 330 F C 2.508 178.294 175.800 -0.024 0.000 1.096 330 F CA 1.453 59.437 58.000 -0.026 0.000 1.275 330 F CB -0.245 38.733 39.000 -0.037 0.000 1.008 330 F HN 0.133 nan 8.300 nan 0.000 0.480 331 c N 1.079 119.748 118.600 0.115 0.000 2.450 331 c HA -0.023 4.543 4.570 -0.008 0.000 0.279 331 c C 1.592 175.661 174.090 -0.035 0.000 1.335 331 c CA 0.292 56.644 56.329 0.037 0.000 1.749 331 c CB -1.493 41.065 42.510 0.080 0.000 1.963 331 c HN 0.363 nan 8.230 nan 0.000 0.501 332 K N 0.000 120.384 120.400 -0.026 0.000 2.780 332 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 332 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 332 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543