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 3ekm_1_C DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 25 G C 0.000 174.908 174.900 0.014 0.000 0.946 25 G CA 0.000 45.116 45.100 0.027 0.000 0.502 26 V N 0.097 120.007 119.914 -0.006 0.000 2.760 26 V HA 0.725 4.866 4.120 0.035 0.000 0.309 26 V C -1.045 174.976 176.094 -0.121 0.000 1.077 26 V CA -0.756 61.498 62.300 -0.076 0.000 0.910 26 V CB 1.814 33.557 31.823 -0.135 0.000 1.008 26 V HN 0.916 nan 8.190 nan 0.000 0.424 27 L N 4.410 125.572 121.223 -0.102 0.000 2.343 27 L HA 0.626 4.987 4.340 0.035 0.000 0.278 27 L C -0.487 176.401 176.870 0.030 0.000 0.996 27 L CA 0.035 54.873 54.840 -0.004 0.000 0.831 27 L CB 1.205 43.318 42.059 0.089 0.000 1.232 27 L HN 0.641 nan 8.230 nan 0.000 0.413 28 H N 5.822 125.029 119.070 0.228 0.000 2.502 28 H HA 0.592 5.168 4.556 0.033 0.000 0.327 28 H C -0.777 174.700 175.328 0.248 0.000 1.099 28 H CA 0.141 56.291 56.048 0.169 0.000 1.323 28 H CB 1.128 30.937 29.762 0.079 0.000 1.450 28 H HN 0.644 nan 8.280 nan 0.000 0.502 29 F N -0.775 119.264 119.950 0.148 0.000 2.779 29 F HA 0.582 5.136 4.527 0.045 0.000 0.316 29 F C -1.900 173.913 175.800 0.020 0.000 1.164 29 F CA -1.100 56.918 58.000 0.029 0.000 0.924 29 F CB 0.662 39.623 39.000 -0.064 0.000 1.348 29 F HN 0.137 nan 8.300 nan 0.000 0.467 30 V N 1.541 121.459 119.914 0.007 0.000 2.638 30 V HA 0.515 4.656 4.120 0.035 0.000 0.306 30 V C -0.814 175.224 176.094 -0.094 0.000 1.052 30 V CA -0.842 61.396 62.300 -0.103 0.000 0.885 30 V CB 1.717 33.582 31.823 0.070 0.000 0.999 30 V HN 0.788 nan 8.190 nan 0.000 0.424 31 K N 3.284 123.434 120.400 -0.416 0.000 2.201 31 K HA 0.593 4.934 4.320 0.035 0.000 0.278 31 K C -1.585 174.809 176.600 -0.343 0.000 1.027 31 K CA 0.037 56.078 56.287 -0.410 0.000 0.909 31 K CB 0.549 32.451 32.500 -0.997 0.000 1.062 31 K HN 0.534 nan 8.250 nan 0.000 0.465 32 Y N 1.575 121.806 120.300 -0.114 0.000 2.634 32 Y HA 0.436 5.015 4.550 0.049 0.000 0.340 32 Y C -0.562 175.392 175.900 0.090 0.000 1.058 32 Y CA -0.521 57.555 58.100 -0.040 0.000 1.081 32 Y CB 1.890 40.316 38.460 -0.057 0.000 1.295 32 Y HN 0.809 nan 8.280 nan 0.000 0.487 33 H N -1.692 117.520 119.070 0.237 0.000 3.085 33 H HA 0.658 5.233 4.556 0.031 0.000 0.356 33 H C -1.247 174.193 175.328 0.186 0.000 1.178 33 H CA -1.342 54.805 56.048 0.166 0.000 1.214 33 H CB 1.340 31.130 29.762 0.047 0.000 1.881 33 H HN 0.811 nan 8.280 nan 0.000 0.538 34 G N 3.044 112.022 108.800 0.296 0.000 2.671 34 G HA2 0.502 4.483 3.960 0.035 0.000 0.318 34 G HA3 0.502 4.483 3.960 0.035 0.000 0.318 34 G C -0.047 175.013 174.900 0.267 0.000 1.250 34 G CA -0.905 44.318 45.100 0.204 0.000 1.028 34 G HN 0.964 nan 8.290 nan 0.000 0.501 35 L N 0.965 122.374 121.223 0.310 0.000 3.865 35 L HA -0.298 4.063 4.340 0.035 0.000 0.408 35 L C 1.762 178.730 176.870 0.162 0.000 1.209 35 L CA 0.791 55.764 54.840 0.222 0.000 0.940 35 L CB -1.163 40.975 42.059 0.131 0.000 1.971 35 L HN 1.337 nan 8.230 nan 0.000 0.899 36 G N -0.717 108.201 108.800 0.197 0.000 2.213 36 G HA2 -0.341 3.640 3.960 0.035 0.000 0.236 36 G HA3 -0.341 3.640 3.960 0.035 0.000 0.236 36 G C 0.153 175.023 174.900 -0.050 0.000 0.991 36 G CA 0.328 45.389 45.100 -0.064 0.000 0.629 36 G HN 0.588 nan 8.290 nan 0.000 0.517 37 N N 2.062 120.778 118.700 0.026 0.000 2.448 37 N HA 0.340 5.100 4.740 0.035 0.000 0.250 37 N C -0.559 174.797 175.510 -0.257 0.000 1.136 37 N CA 0.079 53.057 53.050 -0.119 0.000 0.953 37 N CB 0.213 38.747 38.487 0.078 0.000 1.251 37 N HN 0.495 nan 8.380 nan 0.000 0.502 38 D N 2.759 122.899 120.400 -0.434 0.000 2.175 38 D HA 0.261 4.922 4.640 0.035 0.000 0.248 38 D C -0.559 175.299 176.300 -0.736 0.000 1.047 38 D CA -0.083 53.722 54.000 -0.325 0.000 0.883 38 D CB 0.924 41.643 40.800 -0.135 0.000 1.180 38 D HN 0.198 nan 8.370 nan 0.000 0.438 39 F N -0.609 119.337 119.950 -0.008 0.000 2.629 39 F HA 0.456 5.002 4.527 0.032 0.000 0.316 39 F C 0.027 175.756 175.800 -0.119 0.000 1.081 39 F CA -1.214 56.741 58.000 -0.075 0.000 0.954 39 F CB 1.774 40.720 39.000 -0.089 0.000 1.337 39 F HN 0.115 nan 8.300 nan 0.000 0.474 40 I N 3.204 123.778 120.570 0.007 0.000 2.307 40 I HA 0.293 4.484 4.170 0.035 0.000 0.289 40 I C -1.197 174.794 176.117 -0.211 0.000 1.021 40 I CA -0.511 60.698 61.300 -0.151 0.000 1.224 40 I CB 0.964 38.748 38.000 -0.359 0.000 1.376 40 I HN 0.227 nan 8.210 nan 0.000 0.470 41 L N 7.876 128.954 121.223 -0.243 0.000 2.295 41 L HA 0.548 4.909 4.340 0.035 0.000 0.285 41 L C -0.183 176.392 176.870 -0.492 0.000 1.035 41 L CA -0.421 54.090 54.840 -0.549 0.000 0.806 41 L CB 1.753 43.196 42.059 -1.026 0.000 1.214 41 L HN 0.369 nan 8.230 nan 0.000 0.426 42 V N 1.117 120.814 119.914 -0.362 0.000 2.656 42 V HA 0.531 4.672 4.120 0.035 0.000 0.307 42 V C -0.866 175.335 176.094 0.178 0.000 1.051 42 V CA -0.711 61.566 62.300 -0.039 0.000 0.893 42 V CB 1.992 33.790 31.823 -0.042 0.000 0.999 42 V HN 0.732 nan 8.190 nan 0.000 0.426 43 D N 4.490 125.079 120.400 0.315 0.000 2.359 43 D HA 0.182 4.843 4.640 0.035 0.000 0.250 43 D C 0.084 176.477 176.300 0.155 0.000 1.264 43 D CA 0.500 54.624 54.000 0.207 0.000 0.911 43 D CB 0.361 41.218 40.800 0.095 0.000 1.056 43 D HN 0.730 nan 8.370 nan 0.000 0.499 44 N N 3.578 122.371 118.700 0.155 0.000 2.416 44 N HA 0.097 4.858 4.740 0.035 0.000 0.267 44 N C 0.667 176.247 175.510 0.117 0.000 1.294 44 N CA -0.132 53.015 53.050 0.161 0.000 0.891 44 N CB 0.239 38.872 38.487 0.243 0.000 1.238 44 N HN 0.353 nan 8.380 nan 0.000 0.508 45 R N 0.067 120.621 120.500 0.090 0.000 2.316 45 R HA -0.013 4.348 4.340 0.035 0.000 0.202 45 R C 0.970 177.315 176.300 0.075 0.000 1.029 45 R CA 0.929 57.089 56.100 0.101 0.000 1.018 45 R CB 0.187 30.544 30.300 0.094 0.000 0.888 45 R HN 0.363 nan 8.270 nan 0.000 0.471 46 D N -0.891 119.546 120.400 0.062 0.000 2.333 46 D HA -0.031 4.630 4.640 0.035 0.000 0.208 46 D C 0.578 176.902 176.300 0.041 0.000 0.984 46 D CA 0.358 54.386 54.000 0.046 0.000 0.873 46 D CB 0.341 41.168 40.800 0.045 0.000 0.935 46 D HN -0.024 nan 8.370 nan 0.000 0.521 47 S N -0.492 115.236 115.700 0.046 0.000 2.570 47 S HA 0.296 4.787 4.470 0.035 0.000 0.270 47 S C -0.032 174.583 174.600 0.024 0.000 1.149 47 S CA -0.339 57.879 58.200 0.030 0.000 0.837 47 S CB 1.727 64.942 63.200 0.024 0.000 1.124 47 S HN 0.058 nan 8.310 nan 0.000 0.465 48 S N 1.120 116.827 115.700 0.011 0.000 2.634 48 S HA 0.285 4.776 4.470 0.035 0.000 0.221 48 S C 0.201 174.786 174.600 -0.026 0.000 0.952 48 S CA -0.229 57.973 58.200 0.004 0.000 0.930 48 S CB -0.322 62.881 63.200 0.005 0.000 0.780 48 S HN 0.685 nan 8.310 nan 0.000 0.498 49 E N 1.940 122.118 120.200 -0.036 0.000 2.176 49 E HA 0.424 4.795 4.350 0.035 0.000 0.267 49 E C -3.005 173.522 176.600 -0.122 0.000 0.893 49 E CA -2.854 53.508 56.400 -0.064 0.000 0.761 49 E CB 1.333 31.017 29.700 -0.026 0.000 1.133 49 E HN 0.075 nan 8.360 nan 0.000 0.409 50 P HA -0.047 nan 4.420 nan 0.000 0.264 50 P C -0.117 177.086 177.300 -0.162 0.000 1.183 50 P CA 0.258 63.035 63.100 -0.540 0.000 0.763 50 P CB 0.593 31.715 31.700 -0.963 0.000 0.807 51 K N 2.515 122.926 120.400 0.018 0.000 2.209 51 K HA -0.076 4.265 4.320 0.035 0.000 0.204 51 K C 1.165 177.863 176.600 0.164 0.000 1.048 51 K CA 1.102 57.472 56.287 0.137 0.000 0.940 51 K CB -0.379 32.250 32.500 0.216 0.000 0.729 51 K HN 0.550 nan 8.250 nan 0.000 0.451 52 I N -2.669 118.050 120.570 0.249 0.000 3.108 52 I HA 0.299 4.490 4.170 0.035 0.000 0.312 52 I C 0.103 176.387 176.117 0.280 0.000 1.095 52 I CA -1.206 60.245 61.300 0.251 0.000 1.000 52 I CB 1.937 40.114 38.000 0.294 0.000 1.229 52 I HN -0.181 nan 8.210 nan 0.000 0.454 53 T N -0.415 114.253 114.554 0.190 0.000 2.847 53 T HA 0.306 4.677 4.350 0.035 0.000 0.279 53 T C 0.663 175.397 174.700 0.058 0.000 0.984 53 T CA -0.334 61.829 62.100 0.106 0.000 0.988 53 T CB 1.435 70.318 68.868 0.025 0.000 1.040 53 T HN 0.789 nan 8.240 nan 0.000 0.528 54 Q N -0.057 119.584 119.800 -0.264 0.000 2.119 54 Q HA -0.116 4.245 4.340 0.035 0.000 0.201 54 Q C 2.128 178.020 176.000 -0.180 0.000 0.972 54 Q CA 1.520 57.002 55.803 -0.534 0.000 0.847 54 Q CB -0.148 28.162 28.738 -0.715 0.000 0.903 54 Q HN 0.737 nan 8.270 nan 0.000 0.433 55 E N 0.893 121.029 120.200 -0.106 0.000 2.077 55 E HA -0.182 4.189 4.350 0.035 0.000 0.193 55 E C 1.884 178.480 176.600 -0.007 0.000 0.989 55 E CA 1.111 57.480 56.400 -0.051 0.000 0.800 55 E CB -0.036 29.640 29.700 -0.040 0.000 0.746 55 E HN 0.339 nan 8.360 nan 0.000 0.452 56 Q N -0.082 119.733 119.800 0.025 0.000 2.084 56 Q HA -0.080 4.280 4.340 0.035 0.000 0.202 56 Q C 2.228 178.269 176.000 0.069 0.000 0.978 56 Q CA 1.308 57.142 55.803 0.052 0.000 0.844 56 Q CB -0.214 28.573 28.738 0.081 0.000 0.898 56 Q HN 0.311 nan 8.270 nan 0.000 0.426 57 A N 1.254 124.148 122.820 0.125 0.000 1.902 57 A HA -0.157 4.183 4.320 0.035 0.000 0.217 57 A C 2.326 179.952 177.584 0.070 0.000 1.181 57 A CA 1.645 53.774 52.037 0.154 0.000 0.623 57 A CB -0.842 18.380 19.000 0.370 0.000 0.818 57 A HN 0.404 nan 8.150 nan 0.000 0.443 58 A N -0.245 122.598 122.820 0.040 0.000 1.908 58 A HA -0.194 4.147 4.320 0.035 0.000 0.218 58 A C 2.129 179.722 177.584 0.014 0.000 1.181 58 A CA 1.908 53.955 52.037 0.016 0.000 0.627 58 A CB -0.432 18.565 19.000 -0.006 0.000 0.818 58 A HN 0.561 nan 8.150 nan 0.000 0.445 59 K N -0.557 119.852 120.400 0.014 0.000 2.057 59 K HA 0.039 4.380 4.320 0.035 0.000 0.206 59 K C 1.811 178.424 176.600 0.022 0.000 1.050 59 K CA 1.180 57.478 56.287 0.019 0.000 0.935 59 K CB -0.328 32.179 32.500 0.012 0.000 0.715 59 K HN 0.454 nan 8.250 nan 0.000 0.439 60 L N 0.429 121.653 121.223 0.001 0.000 2.201 60 L HA -0.199 4.162 4.340 0.035 0.000 0.212 60 L C 2.260 179.099 176.870 -0.051 0.000 1.105 60 L CA 0.667 55.482 54.840 -0.041 0.000 0.775 60 L CB -0.309 41.693 42.059 -0.095 0.000 0.913 60 L HN 0.288 nan 8.230 nan 0.000 0.440 61 C N -0.882 118.400 119.300 -0.031 0.000 2.481 61 C HA -0.045 4.436 4.460 0.035 0.000 0.275 61 C C 1.281 176.263 174.990 -0.015 0.000 1.419 61 C CA -0.796 58.199 59.018 -0.039 0.000 1.773 61 C CB -0.962 26.760 27.740 -0.030 0.000 1.862 61 C HN 0.395 nan 8.230 nan 0.000 0.530 62 D N 0.854 121.268 120.400 0.023 0.000 2.493 62 D HA -0.026 4.635 4.640 0.035 0.000 0.240 62 D C 0.926 177.246 176.300 0.033 0.000 1.142 62 D CA 0.305 54.343 54.000 0.063 0.000 0.872 62 D CB 0.543 41.437 40.800 0.158 0.000 1.173 62 D HN 0.416 nan 8.370 nan 0.000 0.467 63 R N 2.794 123.296 120.500 0.003 0.000 2.236 63 R HA 0.002 4.362 4.340 0.035 0.000 0.208 63 R C 1.283 177.535 176.300 -0.080 0.000 1.036 63 R CA 0.510 56.589 56.100 -0.034 0.000 1.001 63 R CB 0.278 30.551 30.300 -0.044 0.000 0.896 63 R HN 0.475 nan 8.270 nan 0.000 0.464 64 N N -0.500 118.117 118.700 -0.138 0.000 2.482 64 N HA 0.041 4.802 4.740 0.035 0.000 0.179 64 N C 0.948 176.195 175.510 -0.438 0.000 1.039 64 N CA 0.817 53.653 53.050 -0.357 0.000 0.884 64 N CB 0.248 38.381 38.487 -0.589 0.000 1.113 64 N HN 0.110 nan 8.380 nan 0.000 0.440 65 F N 0.708 120.652 119.950 -0.010 0.000 2.749 65 F HA 0.363 4.911 4.527 0.036 0.000 0.300 65 F C 1.649 177.444 175.800 -0.008 0.000 1.103 65 F CA -0.313 57.682 58.000 -0.008 0.000 1.342 65 F CB 0.538 39.534 39.000 -0.007 0.000 1.098 65 F HN -0.069 nan 8.300 nan 0.000 0.586 66 G N -0.564 108.305 108.800 0.115 0.000 3.257 66 G HA2 0.368 4.349 3.960 0.035 0.000 0.205 66 G HA3 0.368 4.349 3.960 0.035 0.000 0.205 66 G C 0.454 175.372 174.900 0.029 0.000 1.234 66 G CA -0.153 44.986 45.100 0.065 0.000 0.918 66 G HN -0.219 nan 8.290 nan 0.000 0.602 67 V N 0.533 120.448 119.914 0.002 0.000 2.407 67 V HA 0.359 4.500 4.120 0.035 0.000 0.245 67 V C 1.470 177.586 176.094 0.037 0.000 1.041 67 V CA 1.694 64.013 62.300 0.031 0.000 1.040 67 V CB -0.815 30.945 31.823 -0.105 0.000 0.671 67 V HN 1.945 nan 8.190 nan 0.000 0.455 68 G N -0.186 108.604 108.800 -0.016 0.000 3.436 68 G HA2 0.460 4.441 3.960 0.035 0.000 0.685 68 G HA3 0.460 4.441 3.960 0.035 0.000 0.685 68 G C -0.569 174.298 174.900 -0.055 0.000 1.039 68 G CA -0.212 44.873 45.100 -0.025 0.000 0.879 68 G HN 1.409 nan 8.290 nan 0.000 0.478 69 A N 1.849 124.612 122.820 -0.096 0.000 2.544 69 A HA 0.775 5.116 4.320 0.035 0.000 0.291 69 A C 0.253 177.720 177.584 -0.194 0.000 1.055 69 A CA 0.349 52.289 52.037 -0.161 0.000 0.651 69 A CB 0.523 19.428 19.000 -0.159 0.000 1.296 69 A HN 0.487 nan 8.150 nan 0.000 0.431 70 D N -0.124 120.072 120.400 -0.340 0.000 2.348 70 D HA 0.392 5.053 4.640 0.035 0.000 0.211 70 D C 0.767 176.968 176.300 -0.166 0.000 0.998 70 D CA 1.945 55.755 54.000 -0.316 0.000 0.873 70 D CB 0.843 41.349 40.800 -0.489 0.000 0.925 70 D HN 1.143 nan 8.370 nan 0.000 0.524 71 G N -0.884 107.861 108.800 -0.092 0.000 2.328 71 G HA2 0.361 4.341 3.960 0.035 0.000 0.295 71 G HA3 0.361 4.341 3.960 0.035 0.000 0.295 71 G C -1.795 173.200 174.900 0.158 0.000 1.413 71 G CA -0.649 44.541 45.100 0.150 0.000 0.817 71 G HN -0.084 nan 8.290 nan 0.000 0.546 72 V N 0.659 120.617 119.914 0.073 0.000 2.495 72 V HA 0.642 4.783 4.120 0.035 0.000 0.298 72 V C -0.118 175.773 176.094 -0.340 0.000 1.031 72 V CA -0.582 61.604 62.300 -0.190 0.000 0.871 72 V CB 1.470 33.122 31.823 -0.285 0.000 0.988 72 V HN 0.622 nan 8.190 nan 0.000 0.432 73 I N 4.590 124.888 120.570 -0.454 0.000 2.406 73 I HA 0.510 4.701 4.170 0.035 0.000 0.290 73 I C -1.145 174.681 176.117 -0.484 0.000 0.999 73 I CA -0.285 60.794 61.300 -0.369 0.000 1.124 73 I CB 1.774 39.612 38.000 -0.270 0.000 1.289 73 I HN 0.426 nan 8.210 nan 0.000 0.441 74 F N 4.353 124.239 119.950 -0.106 0.000 2.436 74 F HA 0.606 5.155 4.527 0.038 0.000 0.340 74 F C 0.563 176.413 175.800 0.085 0.000 1.113 74 F CA -0.781 57.186 58.000 -0.056 0.000 1.022 74 F CB 1.589 40.522 39.000 -0.111 0.000 1.128 74 F HN 0.396 nan 8.300 nan 0.000 0.466 75 A N 6.172 129.100 122.820 0.179 0.000 2.316 75 A HA 0.691 5.032 4.320 0.035 0.000 0.311 75 A C -0.170 177.541 177.584 0.211 0.000 1.339 75 A CA -0.568 51.523 52.037 0.091 0.000 0.960 75 A CB -0.108 18.647 19.000 -0.409 0.000 1.152 75 A HN 0.707 nan 8.150 nan 0.000 0.547 76 M N 3.349 123.139 119.600 0.316 0.000 2.706 76 M HA 0.462 4.963 4.480 0.035 0.000 0.304 76 M C -2.524 173.938 176.300 0.269 0.000 1.217 76 M CA -2.355 53.082 55.300 0.229 0.000 0.922 76 M CB 1.117 33.816 32.600 0.166 0.000 1.637 76 M HN 0.324 nan 8.290 nan 0.000 0.492 77 P HA 0.106 nan 4.420 nan 0.000 0.272 77 P C 0.054 177.410 177.300 0.093 0.000 1.223 77 P CA -0.011 63.166 63.100 0.128 0.000 0.784 77 P CB 0.150 31.887 31.700 0.063 0.000 0.923 78 G N 1.024 109.836 108.800 0.020 0.000 2.630 78 G HA2 0.322 4.303 3.960 0.035 0.000 0.236 78 G HA3 0.322 4.303 3.960 0.035 0.000 0.236 78 G C -0.692 174.183 174.900 -0.042 0.000 1.248 78 G CA -0.204 44.891 45.100 -0.010 0.000 0.844 78 G HN 0.395 nan 8.290 nan 0.000 0.588 79 V N 2.372 122.233 119.914 -0.087 0.000 2.525 79 V HA 0.330 4.470 4.120 0.035 0.000 0.299 79 V C -0.008 175.971 176.094 -0.191 0.000 1.034 79 V CA -0.883 61.289 62.300 -0.214 0.000 0.863 79 V CB 1.533 33.038 31.823 -0.530 0.000 0.999 79 V HN 0.951 nan 8.190 nan 0.000 0.423 80 N N 3.831 122.451 118.700 -0.134 0.000 2.754 80 N HA -0.203 4.558 4.740 0.035 0.000 0.248 80 N C 1.070 176.551 175.510 -0.048 0.000 1.093 80 N CA 1.474 54.474 53.050 -0.084 0.000 0.699 80 N CB -1.020 37.416 38.487 -0.085 0.000 1.016 80 N HN 1.611 nan 8.380 nan 0.000 0.552 81 G N -1.963 106.808 108.800 -0.048 0.000 2.175 81 G HA2 -0.334 3.647 3.960 0.035 0.000 0.244 81 G HA3 -0.334 3.647 3.960 0.035 0.000 0.244 81 G C 0.325 175.210 174.900 -0.025 0.000 0.982 81 G CA 1.024 46.104 45.100 -0.033 0.000 0.641 81 G HN 1.072 nan 8.290 nan 0.000 0.527 82 T N -1.492 113.053 114.554 -0.016 0.000 2.860 82 T HA 0.486 4.857 4.350 0.035 0.000 0.299 82 T C 1.064 175.739 174.700 -0.042 0.000 1.045 82 T CA 0.415 62.524 62.100 0.014 0.000 1.071 82 T CB 1.344 70.255 68.868 0.073 0.000 0.985 82 T HN -0.017 nan 8.240 nan 0.000 0.537 83 D N 0.390 120.767 120.400 -0.039 0.000 2.117 83 D HA 0.040 4.701 4.640 0.035 0.000 0.198 83 D C 0.073 176.016 176.300 -0.595 0.000 0.982 83 D CA 1.746 55.585 54.000 -0.269 0.000 0.828 83 D CB -0.052 40.715 40.800 -0.055 0.000 0.967 83 D HN 0.679 nan 8.370 nan 0.000 0.464 84 Y N -1.404 118.968 120.300 0.119 0.000 2.744 84 Y HA 0.558 5.131 4.550 0.037 0.000 0.330 84 Y C -0.590 175.374 175.900 0.107 0.000 1.263 84 Y CA -1.394 56.789 58.100 0.137 0.000 1.065 84 Y CB 1.460 40.074 38.460 0.256 0.000 1.306 84 Y HN -0.203 nan 8.280 nan 0.000 0.459 85 A N 1.484 124.502 122.820 0.331 0.000 2.454 85 A HA 0.851 5.192 4.320 0.035 0.000 0.302 85 A C -1.483 176.203 177.584 0.170 0.000 1.079 85 A CA -0.760 51.402 52.037 0.210 0.000 0.731 85 A CB 1.916 21.047 19.000 0.218 0.000 1.299 85 A HN 0.738 nan 8.150 nan 0.000 0.413 86 M N 1.796 121.399 119.600 0.005 0.000 2.395 86 M HA 0.632 5.133 4.480 0.035 0.000 0.307 86 M C -1.275 175.032 176.300 0.012 0.000 1.091 86 M CA -0.347 54.955 55.300 0.003 0.000 0.919 86 M CB 1.711 34.095 32.600 -0.359 0.000 1.662 86 M HN 0.818 nan 8.290 nan 0.000 0.440 87 R N 3.989 124.538 120.500 0.083 0.000 2.744 87 R HA 0.767 5.128 4.340 0.035 0.000 0.279 87 R C -1.444 174.897 176.300 0.069 0.000 0.977 87 R CA -0.794 55.324 56.100 0.029 0.000 0.906 87 R CB 3.049 33.314 30.300 -0.059 0.000 1.197 87 R HN 0.867 nan 8.270 nan 0.000 0.463 88 I N 1.296 121.877 120.570 0.018 0.000 2.802 88 I HA 0.502 4.693 4.170 0.035 0.000 0.298 88 I C -1.636 174.600 176.117 0.199 0.000 1.176 88 I CA -0.775 60.542 61.300 0.029 0.000 1.025 88 I CB 2.143 40.137 38.000 -0.009 0.000 1.243 88 I HN 0.576 nan 8.210 nan 0.000 0.424 89 F N 5.143 125.208 119.950 0.191 0.000 2.467 89 F HA 0.446 4.994 4.527 0.036 0.000 0.336 89 F C 0.502 176.357 175.800 0.093 0.000 1.123 89 F CA -1.136 56.952 58.000 0.146 0.000 0.964 89 F CB 1.636 40.755 39.000 0.200 0.000 1.136 89 F HN 0.496 nan 8.300 nan 0.000 0.447 90 N N 0.665 119.514 118.700 0.248 0.000 2.326 90 N HA -0.042 4.719 4.740 0.035 0.000 0.239 90 N C 1.097 176.664 175.510 0.095 0.000 1.301 90 N CA 0.309 53.438 53.050 0.131 0.000 0.909 90 N CB 0.935 39.457 38.487 0.059 0.000 1.156 90 N HN 0.626 nan 8.380 nan 0.000 0.462 91 S N -0.753 114.965 115.700 0.030 0.000 2.507 91 S HA -0.138 4.353 4.470 0.035 0.000 0.235 91 S C 0.827 175.429 174.600 0.004 0.000 0.988 91 S CA 0.871 59.073 58.200 0.004 0.000 0.944 91 S CB -0.138 63.035 63.200 -0.045 0.000 0.762 91 S HN 0.709 nan 8.310 nan 0.000 0.526 92 D N -0.057 120.345 120.400 0.004 0.000 2.349 92 D HA 0.237 4.898 4.640 0.035 0.000 0.214 92 D C 1.417 177.712 176.300 -0.010 0.000 1.063 92 D CA 0.620 54.621 54.000 0.001 0.000 0.847 92 D CB -0.253 40.551 40.800 0.007 0.000 0.933 92 D HN 0.513 nan 8.370 nan 0.000 0.513 93 G N 0.707 109.503 108.800 -0.007 0.000 2.258 93 G HA2 -0.306 3.675 3.960 0.035 0.000 0.233 93 G HA3 -0.306 3.675 3.960 0.035 0.000 0.233 93 G C 0.505 175.326 174.900 -0.132 0.000 1.006 93 G CA 0.403 45.455 45.100 -0.080 0.000 0.620 93 G HN 0.806 nan 8.290 nan 0.000 0.511 94 S N -0.018 115.656 115.700 -0.043 0.000 2.589 94 S HA 0.479 4.969 4.470 0.035 0.000 0.265 94 S C 0.051 174.682 174.600 0.052 0.000 1.342 94 S CA 0.566 58.751 58.200 -0.026 0.000 1.005 94 S CB 1.881 65.081 63.200 0.001 0.000 0.909 94 S HN 0.855 nan 8.310 nan 0.000 0.555 95 E N 1.919 122.166 120.200 0.080 0.000 2.141 95 E HA 0.429 4.800 4.350 0.035 0.000 0.259 95 E C -2.439 174.230 176.600 0.115 0.000 0.883 95 E CA -2.230 54.298 56.400 0.212 0.000 0.744 95 E CB 0.989 30.866 29.700 0.296 0.000 1.150 95 E HN 0.583 nan 8.360 nan 0.000 0.420 96 P HA 0.108 nan 4.420 nan 0.000 0.278 96 P C -0.139 177.171 177.300 0.016 0.000 1.266 96 P CA -0.235 62.882 63.100 0.028 0.000 0.807 96 P CB 0.988 32.697 31.700 0.015 0.000 1.094 97 E N -0.206 119.982 120.200 -0.020 0.000 2.472 97 E HA 0.169 4.539 4.350 0.035 0.000 0.196 97 E C 0.620 177.180 176.600 -0.068 0.000 1.033 97 E CA 0.407 56.783 56.400 -0.040 0.000 0.886 97 E CB 0.111 29.783 29.700 -0.047 0.000 0.944 97 E HN 0.308 nan 8.360 nan 0.000 0.492 98 M N 0.063 119.626 119.600 -0.060 0.000 2.790 98 M HA 0.284 4.785 4.480 0.035 0.000 0.272 98 M C -2.072 174.184 176.300 -0.073 0.000 1.168 98 M CA -0.814 54.434 55.300 -0.086 0.000 0.829 98 M CB 2.292 34.840 32.600 -0.087 0.000 1.675 98 M HN 0.071 nan 8.290 nan 0.000 0.505 99 C N 0.838 120.070 119.300 -0.112 0.000 2.833 99 C HA 0.636 5.116 4.460 0.035 0.000 0.383 99 C C 1.233 176.139 174.990 -0.139 0.000 1.058 99 C CA 0.214 59.161 59.018 -0.118 0.000 1.259 99 C CB 0.420 28.029 27.740 -0.217 0.000 1.726 99 C HN 1.083 nan 8.230 nan 0.000 0.484 100 G N 3.661 112.416 108.800 -0.075 0.000 2.414 100 G HA2 -0.133 3.848 3.960 0.035 0.000 0.215 100 G HA3 -0.133 3.848 3.960 0.035 0.000 0.215 100 G C 1.317 176.183 174.900 -0.055 0.000 1.188 100 G CA 0.950 46.011 45.100 -0.065 0.000 0.783 100 G HN 0.772 nan 8.290 nan 0.000 0.537 101 N N 1.233 119.929 118.700 -0.006 0.000 2.244 101 N HA -0.083 4.678 4.740 0.035 0.000 0.183 101 N C 2.329 177.788 175.510 -0.085 0.000 1.016 101 N CA 1.243 54.324 53.050 0.051 0.000 0.866 101 N CB -0.598 38.028 38.487 0.233 0.000 0.980 101 N HN 0.330 nan 8.380 nan 0.000 0.430 102 G N 0.635 109.210 108.800 -0.375 0.000 2.408 102 G HA2 -0.163 3.818 3.960 0.035 0.000 0.217 102 G HA3 -0.163 3.818 3.960 0.035 0.000 0.217 102 G C 1.593 176.299 174.900 -0.325 0.000 1.150 102 G CA 0.399 45.077 45.100 -0.703 0.000 0.776 102 G HN 0.250 nan 8.290 nan 0.000 0.542 103 V N 0.440 120.218 119.914 -0.227 0.000 2.667 103 V HA -0.014 4.127 4.120 0.035 0.000 0.252 103 V C 2.827 178.884 176.094 -0.061 0.000 1.065 103 V CA 1.498 63.700 62.300 -0.164 0.000 1.083 103 V CB -0.354 31.351 31.823 -0.198 0.000 0.692 103 V HN 0.344 nan 8.190 nan 0.000 0.468 104 R N -1.211 119.256 120.500 -0.056 0.000 2.090 104 R HA -0.115 4.246 4.340 0.035 0.000 0.228 104 R C 2.286 178.561 176.300 -0.043 0.000 1.110 104 R CA 1.668 57.763 56.100 -0.008 0.000 0.973 104 R CB -0.691 29.617 30.300 0.013 0.000 0.869 104 R HN 0.517 nan 8.270 nan 0.000 0.440 105 C N 0.126 119.355 119.300 -0.118 0.000 2.440 105 C HA -0.067 4.414 4.460 0.035 0.000 0.278 105 C C 2.361 177.096 174.990 -0.425 0.000 1.295 105 C CA 0.040 58.868 59.018 -0.316 0.000 1.738 105 C CB -1.027 26.539 27.740 -0.290 0.000 1.987 105 C HN 0.413 nan 8.230 nan 0.000 0.492 106 F N 2.535 122.253 119.950 -0.387 0.000 2.095 106 F HA -0.155 4.395 4.527 0.038 0.000 0.298 106 F C 2.364 177.972 175.800 -0.319 0.000 1.104 106 F CA 1.614 59.423 58.000 -0.317 0.000 1.232 106 F CB -0.584 38.255 39.000 -0.269 0.000 0.987 106 F HN 0.170 nan 8.300 nan 0.000 0.475 107 A N 0.511 123.380 122.820 0.082 0.000 1.877 107 A HA -0.198 4.143 4.320 0.035 0.000 0.216 107 A C 2.344 179.893 177.584 -0.058 0.000 1.186 107 A CA 1.823 53.859 52.037 -0.002 0.000 0.620 107 A CB -0.726 18.404 19.000 0.216 0.000 0.822 107 A HN 0.460 nan 8.150 nan 0.000 0.443 108 R N -1.918 118.557 120.500 -0.042 0.000 2.115 108 R HA -0.038 4.323 4.340 0.035 0.000 0.230 108 R C 2.045 178.328 176.300 -0.028 0.000 1.111 108 R CA 1.313 57.419 56.100 0.011 0.000 0.976 108 R CB -0.478 29.872 30.300 0.082 0.000 0.870 108 R HN 0.672 nan 8.270 nan 0.000 0.445 109 F N 1.473 121.147 119.950 -0.460 0.000 2.069 109 F HA -0.264 4.279 4.527 0.027 0.000 0.298 109 F C 2.063 177.645 175.800 -0.363 0.000 1.113 109 F CA 1.091 58.833 58.000 -0.430 0.000 1.214 109 F CB 0.062 38.652 39.000 -0.683 0.000 0.978 109 F HN -0.137 nan 8.300 nan 0.000 0.474 110 I N 1.214 121.412 120.570 -0.619 0.000 2.163 110 I HA -0.319 3.872 4.170 0.035 0.000 0.243 110 I C 2.872 178.750 176.117 -0.398 0.000 1.085 110 I CA 1.562 62.415 61.300 -0.744 0.000 1.347 110 I CB -2.156 35.230 38.000 -1.024 0.000 1.044 110 I HN 0.271 nan 8.210 nan 0.000 0.408 111 A N 0.127 122.832 122.820 -0.192 0.000 1.917 111 A HA -0.224 4.117 4.320 0.035 0.000 0.219 111 A C 2.276 179.822 177.584 -0.062 0.000 1.182 111 A CA 1.652 53.674 52.037 -0.026 0.000 0.633 111 A CB -0.519 18.540 19.000 0.098 0.000 0.819 111 A HN 0.388 nan 8.150 nan 0.000 0.448 112 E N -0.268 119.891 120.200 -0.069 0.000 2.152 112 E HA -0.077 4.294 4.350 0.035 0.000 0.192 112 E C 2.027 178.549 176.600 -0.130 0.000 0.983 112 E CA 0.798 57.174 56.400 -0.040 0.000 0.818 112 E CB -0.204 29.536 29.700 0.066 0.000 0.758 112 E HN 0.705 nan 8.360 nan 0.000 0.467 113 L N 0.601 121.662 121.223 -0.270 0.000 2.109 113 L HA -0.083 4.278 4.340 0.035 0.000 0.207 113 L C 1.803 178.557 176.870 -0.193 0.000 1.086 113 L CA 0.862 55.520 54.840 -0.303 0.000 0.760 113 L CB -0.082 41.666 42.059 -0.518 0.000 0.910 113 L HN -0.095 nan 8.230 nan 0.000 0.437 114 E N -0.098 120.004 120.200 -0.163 0.000 2.463 114 E HA -0.019 4.352 4.350 0.035 0.000 0.193 114 E C -0.089 176.472 176.600 -0.065 0.000 1.041 114 E CA -0.137 56.208 56.400 -0.091 0.000 0.879 114 E CB -0.089 29.579 29.700 -0.053 0.000 0.997 114 E HN 0.313 nan 8.360 nan 0.000 0.478 115 N N 0.897 119.559 118.700 -0.062 0.000 2.738 115 N HA -0.198 4.563 4.740 0.035 0.000 0.249 115 N C -1.246 174.251 175.510 -0.021 0.000 1.047 115 N CA 0.254 53.287 53.050 -0.029 0.000 0.707 115 N CB -1.570 36.905 38.487 -0.020 0.000 0.937 115 N HN 0.133 nan 8.380 nan 0.000 0.545 116 L N 0.721 121.914 121.223 -0.052 0.000 2.257 116 L HA 0.363 4.724 4.340 0.035 0.000 0.290 116 L C 0.385 177.299 176.870 0.074 0.000 1.044 116 L CA -0.608 54.162 54.840 -0.116 0.000 0.810 116 L CB 1.225 43.000 42.059 -0.473 0.000 1.193 116 L HN 0.182 nan 8.230 nan 0.000 0.425 117 Q N 2.766 122.674 119.800 0.181 0.000 2.274 117 Q HA 0.658 5.019 4.340 0.035 0.000 0.260 117 Q C 0.505 176.626 176.000 0.202 0.000 0.974 117 Q CA -0.109 55.792 55.803 0.163 0.000 0.876 117 Q CB 2.334 31.133 28.738 0.101 0.000 1.297 117 Q HN 0.825 nan 8.270 nan 0.000 0.446 118 G N 2.036 110.922 108.800 0.142 0.000 2.632 118 G HA2 -0.274 3.706 3.960 0.035 0.000 0.224 118 G HA3 -0.274 3.706 3.960 0.035 0.000 0.224 118 G C -0.562 174.383 174.900 0.074 0.000 1.341 118 G CA -0.278 44.867 45.100 0.076 0.000 0.880 118 G HN 0.638 nan 8.290 nan 0.000 0.566 119 K N 0.593 120.964 120.400 -0.047 0.000 2.451 119 K HA 0.396 4.737 4.320 0.035 0.000 0.280 119 K C -0.428 176.008 176.600 -0.272 0.000 1.020 119 K CA 0.099 56.334 56.287 -0.086 0.000 1.008 119 K CB 0.036 32.477 32.500 -0.098 0.000 0.917 119 K HN 0.660 nan 8.250 nan 0.000 0.478 120 H N 0.744 119.755 119.070 -0.099 0.000 3.085 120 H HA 0.161 4.738 4.556 0.034 0.000 0.356 120 H C -1.250 173.837 175.328 -0.402 0.000 1.178 120 H CA -0.682 55.204 56.048 -0.270 0.000 1.214 120 H CB 1.989 31.565 29.762 -0.310 0.000 1.881 120 H HN 0.794 nan 8.280 nan 0.000 0.538 121 S N 2.177 117.646 115.700 -0.386 0.000 2.542 121 S HA 0.838 5.328 4.470 0.035 0.000 0.293 121 S C -1.116 173.179 174.600 -0.508 0.000 1.089 121 S CA -0.700 57.315 58.200 -0.308 0.000 0.961 121 S CB 1.702 64.850 63.200 -0.087 0.000 1.062 121 S HN 0.300 nan 8.310 nan 0.000 0.483 122 F N 0.213 120.246 119.950 0.138 0.000 2.576 122 F HA 0.586 5.133 4.527 0.033 0.000 0.313 122 F C 0.403 176.271 175.800 0.114 0.000 1.078 122 F CA -0.820 57.279 58.000 0.165 0.000 0.921 122 F CB 2.147 41.307 39.000 0.267 0.000 1.232 122 F HN 0.713 nan 8.300 nan 0.000 0.459 123 T N 0.625 115.350 114.554 0.286 0.000 2.771 123 T HA 0.787 5.158 4.350 0.035 0.000 0.291 123 T C -0.540 174.261 174.700 0.167 0.000 0.954 123 T CA -0.434 61.766 62.100 0.166 0.000 1.045 123 T CB 0.640 69.571 68.868 0.105 0.000 0.917 123 T HN 0.480 nan 8.240 nan 0.000 0.484 124 I N 2.600 123.219 120.570 0.081 0.000 2.466 124 I HA 0.266 4.457 4.170 0.035 0.000 0.289 124 I C -0.335 175.780 176.117 -0.004 0.000 1.026 124 I CA -1.100 60.203 61.300 0.004 0.000 1.078 124 I CB 1.912 39.781 38.000 -0.217 0.000 1.249 124 I HN 0.767 nan 8.210 nan 0.000 0.429 125 H N 5.090 124.135 119.070 -0.041 0.000 2.646 125 H HA 0.549 5.125 4.556 0.034 0.000 0.325 125 H C -0.302 174.986 175.328 -0.066 0.000 1.075 125 H CA 0.108 56.134 56.048 -0.037 0.000 1.421 125 H CB 0.996 30.752 29.762 -0.010 0.000 1.461 125 H HN 0.721 nan 8.280 nan 0.000 0.525 126 T N 0.418 114.591 114.554 -0.636 0.000 2.812 126 T HA 0.343 4.714 4.350 0.035 0.000 0.294 126 T C 1.244 175.658 174.700 -0.477 0.000 1.159 126 T CA -0.528 61.312 62.100 -0.433 0.000 1.008 126 T CB 0.997 69.705 68.868 -0.266 0.000 1.289 126 T HN 0.546 nan 8.240 nan 0.000 0.514 127 G N -0.544 108.107 108.800 -0.247 0.000 2.708 127 G HA2 0.308 4.289 3.960 0.035 0.000 0.210 127 G HA3 0.308 4.289 3.960 0.035 0.000 0.210 127 G C 1.024 175.842 174.900 -0.138 0.000 1.141 127 G CA 0.464 45.469 45.100 -0.157 0.000 0.788 127 G HN 1.234 nan 8.290 nan 0.000 0.531 128 A N -1.075 121.645 122.820 -0.166 0.000 2.431 128 A HA 0.637 4.978 4.320 0.035 0.000 0.239 128 A C 1.319 178.826 177.584 -0.129 0.000 1.230 128 A CA 1.044 53.007 52.037 -0.123 0.000 0.928 128 A CB 0.086 19.019 19.000 -0.112 0.000 1.006 128 A HN 1.605 nan 8.150 nan 0.000 0.520 129 G N -0.681 108.009 108.800 -0.184 0.000 2.416 129 G HA2 0.106 4.087 3.960 0.035 0.000 0.203 129 G HA3 0.106 4.087 3.960 0.035 0.000 0.203 129 G C -0.581 174.240 174.900 -0.131 0.000 1.227 129 G CA -0.297 44.725 45.100 -0.130 0.000 1.041 129 G HN 1.116 nan 8.290 nan 0.000 0.546 130 L N 0.985 122.184 121.223 -0.041 0.000 2.367 130 L HA 0.728 5.089 4.340 0.035 0.000 0.275 130 L C 0.020 176.868 176.870 -0.037 0.000 1.129 130 L CA -0.434 54.400 54.840 -0.010 0.000 0.839 130 L CB 0.559 42.643 42.059 0.042 0.000 1.133 130 L HN 0.564 nan 8.230 nan 0.000 0.453 131 I N 6.102 126.645 120.570 -0.045 0.000 2.533 131 I HA 0.341 4.532 4.170 0.035 0.000 0.290 131 I C -0.857 175.256 176.117 -0.008 0.000 1.056 131 I CA -0.543 60.723 61.300 -0.056 0.000 1.057 131 I CB 2.011 39.941 38.000 -0.117 0.000 1.240 131 I HN 0.249 nan 8.210 nan 0.000 0.423 132 V N 7.297 127.225 119.914 0.022 0.000 2.327 132 V HA 0.331 4.472 4.120 0.035 0.000 0.272 132 V C -2.327 173.823 176.094 0.094 0.000 1.019 132 V CA -1.265 61.080 62.300 0.075 0.000 0.814 132 V CB 1.460 33.331 31.823 0.081 0.000 1.040 132 V HN 0.554 nan 8.190 nan 0.000 0.440 133 P HA 0.418 nan 4.420 nan 0.000 0.286 133 P C -0.841 176.572 177.300 0.187 0.000 1.261 133 P CA -0.343 62.845 63.100 0.147 0.000 0.821 133 P CB 2.087 33.876 31.700 0.149 0.000 1.013 134 E N 2.750 123.037 120.200 0.144 0.000 2.241 134 E HA 0.348 4.719 4.350 0.035 0.000 0.263 134 E C -0.616 176.051 176.600 0.111 0.000 0.882 134 E CA -0.773 55.688 56.400 0.102 0.000 0.769 134 E CB 1.151 30.886 29.700 0.059 0.000 1.185 134 E HN 0.334 nan 8.360 nan 0.000 0.415 135 I N 3.920 124.570 120.570 0.132 0.000 2.588 135 I HA 0.011 4.201 4.170 0.035 0.000 0.283 135 I C 0.730 176.893 176.117 0.077 0.000 1.119 135 I CA -0.176 61.204 61.300 0.132 0.000 1.419 135 I CB 0.625 38.736 38.000 0.185 0.000 1.394 135 I HN 0.471 nan 8.210 nan 0.000 0.562 136 Q N 4.124 123.964 119.800 0.068 0.000 2.169 136 Q HA 0.180 4.541 4.340 0.035 0.000 0.234 136 Q C 0.421 176.445 176.000 0.039 0.000 0.980 136 Q CA -0.587 55.242 55.803 0.043 0.000 0.941 136 Q CB 0.841 29.604 28.738 0.042 0.000 1.199 136 Q HN 0.483 nan 8.270 nan 0.000 0.496 137 D N 0.894 121.308 120.400 0.024 0.000 2.144 137 D HA -0.159 4.502 4.640 0.035 0.000 0.199 137 D C 0.914 177.233 176.300 0.031 0.000 0.984 137 D CA 1.504 55.517 54.000 0.022 0.000 0.834 137 D CB -0.049 40.758 40.800 0.011 0.000 0.955 137 D HN 0.589 nan 8.370 nan 0.000 0.465 138 D N -1.178 119.242 120.400 0.033 0.000 2.336 138 D HA 0.136 4.797 4.640 0.035 0.000 0.229 138 D C 1.481 177.808 176.300 0.046 0.000 1.061 138 D CA 0.741 54.762 54.000 0.036 0.000 0.875 138 D CB -0.059 40.760 40.800 0.032 0.000 0.904 138 D HN 0.218 nan 8.370 nan 0.000 0.525 139 G N -0.648 108.186 108.800 0.056 0.000 2.199 139 G HA2 -0.320 3.661 3.960 0.035 0.000 0.254 139 G HA3 -0.320 3.661 3.960 0.035 0.000 0.254 139 G C 0.287 175.230 174.900 0.071 0.000 0.982 139 G CA 0.171 45.312 45.100 0.068 0.000 0.632 139 G HN 0.477 nan 8.290 nan 0.000 0.529 140 Q N -0.625 119.213 119.800 0.062 0.000 2.407 140 Q HA 0.603 4.964 4.340 0.035 0.000 0.214 140 Q C -0.163 175.881 176.000 0.074 0.000 1.043 140 Q CA -0.119 55.722 55.803 0.063 0.000 0.983 140 Q CB 1.669 30.440 28.738 0.055 0.000 1.211 140 Q HN 0.272 nan 8.270 nan 0.000 0.564 141 V N 1.193 121.152 119.914 0.075 0.000 2.577 141 V HA 0.301 4.442 4.120 0.035 0.000 0.303 141 V C -0.656 175.489 176.094 0.085 0.000 1.042 141 V CA -0.785 61.568 62.300 0.088 0.000 0.872 141 V CB 1.688 33.566 31.823 0.092 0.000 0.998 141 V HN 0.562 nan 8.190 nan 0.000 0.423 142 K N 3.778 124.235 120.400 0.095 0.000 2.240 142 K HA 0.723 5.064 4.320 0.035 0.000 0.271 142 K C -1.332 175.348 176.600 0.132 0.000 1.018 142 K CA -0.353 56.002 56.287 0.113 0.000 0.874 142 K CB 1.592 34.157 32.500 0.109 0.000 1.098 142 K HN 0.526 nan 8.250 nan 0.000 0.458 143 V N 3.207 123.195 119.914 0.124 0.000 2.555 143 V HA 0.133 4.274 4.120 0.035 0.000 0.302 143 V C -0.419 175.707 176.094 0.055 0.000 1.038 143 V CA -0.959 61.393 62.300 0.085 0.000 0.887 143 V CB 1.665 33.505 31.823 0.028 0.000 0.991 143 V HN 0.775 nan 8.190 nan 0.000 0.434 144 D N 4.689 125.097 120.400 0.013 0.000 2.393 144 D HA 0.212 4.873 4.640 0.035 0.000 0.232 144 D C 0.569 176.783 176.300 -0.144 0.000 1.192 144 D CA -0.304 53.592 54.000 -0.173 0.000 0.882 144 D CB 1.154 41.940 40.800 -0.022 0.000 1.038 144 D HN 0.328 nan 8.370 nan 0.000 0.499 145 M N 2.526 121.997 119.600 -0.214 0.000 2.568 145 M HA 0.218 4.719 4.480 0.035 0.000 0.226 145 M C 1.161 177.341 176.300 -0.200 0.000 1.148 145 M CA -0.003 55.195 55.300 -0.169 0.000 1.007 145 M CB -0.798 31.707 32.600 -0.159 0.000 1.651 145 M HN 0.587 nan 8.290 nan 0.000 0.488 146 G N 1.251 109.915 108.800 -0.226 0.000 2.642 146 G HA2 -0.217 3.764 3.960 0.035 0.000 0.231 146 G HA3 -0.217 3.764 3.960 0.035 0.000 0.231 146 G C -0.147 174.434 174.900 -0.532 0.000 1.338 146 G CA -0.155 44.715 45.100 -0.383 0.000 0.883 146 G HN 0.502 nan 8.290 nan 0.000 0.570 147 T N -0.126 114.152 114.554 -0.460 0.000 2.895 147 T HA 0.766 5.137 4.350 0.035 0.000 0.283 147 T C -2.049 172.528 174.700 -0.205 0.000 1.014 147 T CA -0.684 61.236 62.100 -0.301 0.000 1.037 147 T CB 2.370 71.111 68.868 -0.212 0.000 1.006 147 T HN 0.771 nan 8.240 nan 0.000 0.468 148 P HA 0.449 nan 4.420 nan 0.000 0.274 148 P C -0.893 176.340 177.300 -0.110 0.000 1.231 148 P CA -0.625 62.346 63.100 -0.214 0.000 0.790 148 P CB 0.846 32.312 31.700 -0.392 0.000 0.951 149 I N 2.459 122.977 120.570 -0.087 0.000 2.355 149 I HA 0.199 4.390 4.170 0.035 0.000 0.288 149 I C 1.240 177.342 176.117 -0.025 0.000 0.999 149 I CA -0.411 60.865 61.300 -0.039 0.000 1.163 149 I CB 1.334 39.316 38.000 -0.030 0.000 1.316 149 I HN 0.217 nan 8.210 nan 0.000 0.454 150 L N 4.853 126.076 121.223 -0.000 0.000 2.781 150 L HA 0.262 4.623 4.340 0.035 0.000 0.245 150 L C 0.954 177.842 176.870 0.030 0.000 1.118 150 L CA -0.115 54.735 54.840 0.015 0.000 0.918 150 L CB 0.081 42.159 42.059 0.031 0.000 1.246 150 L HN 0.460 nan 8.230 nan 0.000 0.526 151 K N 1.547 121.964 120.400 0.027 0.000 2.436 151 K HA 0.118 4.459 4.320 0.035 0.000 0.282 151 K C 1.305 177.924 176.600 0.032 0.000 1.044 151 K CA 0.400 56.704 56.287 0.029 0.000 1.028 151 K CB 1.254 33.769 32.500 0.024 0.000 0.919 151 K HN 0.136 nan 8.250 nan 0.000 0.474 152 A N 4.570 127.410 122.820 0.035 0.000 1.881 152 A HA -0.342 3.999 4.320 0.035 0.000 0.219 152 A C 1.941 179.547 177.584 0.037 0.000 1.215 152 A CA 2.211 54.272 52.037 0.039 0.000 0.648 152 A CB -0.882 18.134 19.000 0.028 0.000 0.832 152 A HN 1.000 nan 8.150 nan 0.000 0.455 153 Q N -1.664 118.151 119.800 0.026 0.000 2.291 153 Q HA -0.189 4.172 4.340 0.035 0.000 0.206 153 Q C 0.448 176.464 176.000 0.026 0.000 0.976 153 Q CA 1.667 57.484 55.803 0.023 0.000 0.875 153 Q CB -0.331 28.417 28.738 0.016 0.000 0.927 153 Q HN 0.607 nan 8.270 nan 0.000 0.450 154 D N 0.333 120.749 120.400 0.026 0.000 2.360 154 D HA 0.056 4.717 4.640 0.035 0.000 0.210 154 D C 1.824 178.138 176.300 0.023 0.000 1.047 154 D CA 0.146 54.158 54.000 0.020 0.000 0.854 154 D CB 0.563 41.371 40.800 0.014 0.000 0.936 154 D HN 0.104 nan 8.370 nan 0.000 0.514 155 V N 1.920 121.856 119.914 0.038 0.000 2.255 155 V HA -0.080 4.060 4.120 0.035 0.000 0.247 155 V C -1.586 174.530 176.094 0.037 0.000 1.051 155 V CA 1.472 63.797 62.300 0.043 0.000 1.018 155 V CB -1.189 30.683 31.823 0.082 0.000 0.641 155 V HN 0.224 nan 8.190 nan 0.000 0.445 156 P HA 0.402 nan 4.420 nan 0.000 0.292 156 P C -0.860 176.532 177.300 0.153 0.000 1.300 156 P CA 0.110 63.259 63.100 0.083 0.000 0.900 156 P CB 2.405 34.139 31.700 0.057 0.000 1.139 157 T N 0.002 114.618 114.554 0.103 0.000 2.894 157 T HA 0.299 4.670 4.350 0.035 0.000 0.309 157 T C 0.385 175.058 174.700 -0.045 0.000 1.208 157 T CA -0.613 61.512 62.100 0.041 0.000 1.016 157 T CB 1.161 70.085 68.868 0.093 0.000 1.192 157 T HN 0.256 nan 8.240 nan 0.000 0.491 158 K N 2.171 122.493 120.400 -0.130 0.000 2.404 158 K HA 0.330 4.671 4.320 0.035 0.000 0.194 158 K C 0.588 177.133 176.600 -0.092 0.000 1.023 158 K CA -0.041 56.193 56.287 -0.089 0.000 1.094 158 K CB 0.080 32.529 32.500 -0.086 0.000 0.841 158 K HN 0.465 nan 8.250 nan 0.000 0.523 159 L N 1.617 122.763 121.223 -0.128 0.000 2.461 159 L HA 0.013 4.374 4.340 0.035 0.000 0.272 159 L C 0.280 177.130 176.870 -0.032 0.000 1.197 159 L CA -0.010 54.779 54.840 -0.086 0.000 0.836 159 L CB 0.914 42.920 42.059 -0.089 0.000 1.105 159 L HN 0.009 nan 8.230 nan 0.000 0.477 160 S N 0.882 116.572 115.700 -0.016 0.000 2.562 160 S HA 0.328 4.819 4.470 0.035 0.000 0.275 160 S C 0.389 174.996 174.600 0.012 0.000 1.281 160 S CA -0.675 57.525 58.200 -0.000 0.000 1.045 160 S CB 1.448 64.649 63.200 0.001 0.000 0.962 160 S HN 0.766 nan 8.310 nan 0.000 0.503 161 G N 1.070 109.881 108.800 0.018 0.000 2.380 161 G HA2 0.169 4.150 3.960 0.035 0.000 0.242 161 G HA3 0.169 4.150 3.960 0.035 0.000 0.242 161 G C 0.505 175.421 174.900 0.027 0.000 1.298 161 G CA -0.615 44.502 45.100 0.028 0.000 0.878 161 G HN 0.933 nan 8.290 nan 0.000 0.542 162 N N 0.076 118.796 118.700 0.034 0.000 2.171 162 N HA 0.123 4.884 4.740 0.035 0.000 0.212 162 N C 0.431 175.962 175.510 0.034 0.000 1.184 162 N CA -0.376 52.693 53.050 0.032 0.000 0.888 162 N CB 0.652 39.160 38.487 0.035 0.000 1.038 162 N HN 0.382 nan 8.380 nan 0.000 0.517 163 K N 0.962 121.385 120.400 0.039 0.000 2.814 163 K HA 0.333 4.674 4.320 0.035 0.000 0.205 163 K C 0.209 176.834 176.600 0.041 0.000 1.093 163 K CA 0.006 56.317 56.287 0.040 0.000 1.035 163 K CB 0.580 33.109 32.500 0.049 0.000 1.220 163 K HN 0.250 nan 8.250 nan 0.000 0.576 164 G N 2.499 111.319 108.800 0.034 0.000 2.509 164 G HA2 -0.304 3.677 3.960 0.035 0.000 0.259 164 G HA3 -0.304 3.677 3.960 0.035 0.000 0.259 164 G C 0.184 175.104 174.900 0.033 0.000 1.169 164 G CA 0.202 45.322 45.100 0.033 0.000 0.953 164 G HN 0.531 nan 8.290 nan 0.000 0.563 165 E N 1.313 121.533 120.200 0.034 0.000 2.463 165 E HA 0.588 4.959 4.350 0.035 0.000 0.193 165 E C 1.104 177.727 176.600 0.037 0.000 1.041 165 E CA 0.774 57.193 56.400 0.032 0.000 0.879 165 E CB 0.567 30.284 29.700 0.029 0.000 0.997 165 E HN 0.924 nan 8.360 nan 0.000 0.478 166 A N 0.257 123.104 122.820 0.044 0.000 2.304 166 A HA 0.505 4.846 4.320 0.035 0.000 0.301 166 A C -0.243 177.373 177.584 0.053 0.000 1.132 166 A CA -0.599 51.469 52.037 0.051 0.000 0.819 166 A CB 0.934 19.971 19.000 0.061 0.000 1.094 166 A HN 0.026 nan 8.150 nan 0.000 0.492 167 V N 3.025 122.975 119.914 0.060 0.000 2.334 167 V HA 0.367 4.508 4.120 0.035 0.000 0.267 167 V C -0.454 175.688 176.094 0.080 0.000 1.040 167 V CA -0.201 62.139 62.300 0.067 0.000 0.866 167 V CB 0.687 32.555 31.823 0.075 0.000 1.019 167 V HN 0.565 nan 8.190 nan 0.000 0.468 168 V N 3.788 123.749 119.914 0.079 0.000 2.483 168 V HA 0.434 4.575 4.120 0.035 0.000 0.297 168 V C 0.482 176.632 176.094 0.093 0.000 1.027 168 V CA -0.687 61.668 62.300 0.091 0.000 0.855 168 V CB 1.297 33.169 31.823 0.081 0.000 0.995 168 V HN 1.013 nan 8.190 nan 0.000 0.424 169 E N 2.086 122.359 120.200 0.122 0.000 2.269 169 E HA -0.249 4.122 4.350 0.035 0.000 0.223 169 E C 0.239 176.903 176.600 0.106 0.000 1.244 169 E CA 0.513 56.990 56.400 0.128 0.000 0.713 169 E CB -0.385 29.373 29.700 0.097 0.000 1.178 169 E HN 0.975 nan 8.360 nan 0.000 0.370 170 A N 1.406 124.290 122.820 0.107 0.000 2.282 170 A HA 0.454 4.795 4.320 0.035 0.000 0.319 170 A C 0.029 177.671 177.584 0.097 0.000 1.121 170 A CA -0.301 51.786 52.037 0.084 0.000 0.836 170 A CB 1.033 20.072 19.000 0.065 0.000 1.146 170 A HN 0.404 nan 8.150 nan 0.000 0.494 171 E N 1.011 121.257 120.200 0.076 0.000 2.316 171 E HA 0.379 4.749 4.350 0.035 0.000 0.275 171 E C -1.338 175.299 176.600 0.063 0.000 1.029 171 E CA -0.206 56.244 56.400 0.084 0.000 0.871 171 E CB 0.513 30.251 29.700 0.062 0.000 1.022 171 E HN 0.548 nan 8.360 nan 0.000 0.418 172 L N 6.020 127.296 121.223 0.087 0.000 2.404 172 L HA 0.338 4.699 4.340 0.035 0.000 0.272 172 L C -1.288 175.606 176.870 0.040 0.000 0.980 172 L CA -0.942 53.892 54.840 -0.011 0.000 0.836 172 L CB 1.817 43.841 42.059 -0.057 0.000 1.238 172 L HN 0.430 nan 8.230 nan 0.000 0.408 173 V N 5.845 125.785 119.914 0.043 0.000 2.389 173 V HA 0.218 4.359 4.120 0.035 0.000 0.264 173 V C 0.157 176.340 176.094 0.149 0.000 1.049 173 V CA -0.347 62.020 62.300 0.112 0.000 0.932 173 V CB 1.361 33.241 31.823 0.095 0.000 1.011 173 V HN 0.454 nan 8.190 nan 0.000 0.475 174 V N 4.411 124.392 119.914 0.112 0.000 2.357 174 V HA 0.356 4.497 4.120 0.035 0.000 0.284 174 V C 0.495 176.631 176.094 0.070 0.000 1.018 174 V CA -0.467 61.831 62.300 -0.004 0.000 0.841 174 V CB 1.059 32.611 31.823 -0.451 0.000 0.991 174 V HN 0.984 nan 8.190 nan 0.000 0.437 175 D N 4.444 124.866 120.400 0.037 0.000 2.686 175 D HA -0.196 4.465 4.640 0.035 0.000 0.235 175 D C 1.329 177.665 176.300 0.060 0.000 1.160 175 D CA 1.990 56.010 54.000 0.033 0.000 0.645 175 D CB -1.050 39.771 40.800 0.035 0.000 1.039 175 D HN 1.411 nan 8.370 nan 0.000 0.423 176 G N -2.211 106.626 108.800 0.062 0.000 2.179 176 G HA2 -0.278 3.703 3.960 0.035 0.000 0.260 176 G HA3 -0.278 3.703 3.960 0.035 0.000 0.260 176 G C 0.365 175.313 174.900 0.081 0.000 0.977 176 G CA 0.354 45.489 45.100 0.060 0.000 0.641 176 G HN 0.884 nan 8.290 nan 0.000 0.533 177 V N 1.192 121.186 119.914 0.135 0.000 2.459 177 V HA 0.655 4.796 4.120 0.035 0.000 0.295 177 V C 0.516 176.735 176.094 0.208 0.000 1.029 177 V CA -0.374 62.014 62.300 0.146 0.000 0.874 177 V CB 1.863 33.807 31.823 0.201 0.000 0.985 177 V HN 0.273 nan 8.190 nan 0.000 0.438 178 S N 3.990 119.748 115.700 0.096 0.000 2.465 178 S HA 0.448 4.939 4.470 0.035 0.000 0.279 178 S C -0.881 173.776 174.600 0.095 0.000 1.201 178 S CA -0.348 57.922 58.200 0.117 0.000 1.053 178 S CB 0.187 63.419 63.200 0.053 0.000 0.953 178 S HN 0.597 nan 8.310 nan 0.000 0.488 179 W N 2.033 123.372 121.300 0.066 0.000 2.736 179 W HA 0.462 5.143 4.660 0.035 0.000 0.355 179 W C 0.253 176.838 176.519 0.109 0.000 1.102 179 W CA -0.862 56.559 57.345 0.127 0.000 1.164 179 W CB 0.935 30.532 29.460 0.229 0.000 1.422 179 W HN 0.482 nan 8.180 nan 0.000 0.572 180 N N 0.838 119.766 118.700 0.380 0.000 2.372 180 N HA 0.614 5.375 4.740 0.035 0.000 0.291 180 N C -1.248 174.441 175.510 0.300 0.000 1.024 180 N CA -0.556 52.653 53.050 0.265 0.000 0.873 180 N CB 1.849 40.454 38.487 0.196 0.000 1.206 180 N HN 0.239 nan 8.380 nan 0.000 0.486 181 V N -0.602 119.451 119.914 0.233 0.000 3.130 181 V HA 0.701 4.841 4.120 0.035 0.000 0.310 181 V C -0.503 175.691 176.094 0.165 0.000 1.158 181 V CA -0.521 61.898 62.300 0.200 0.000 1.029 181 V CB 1.969 33.919 31.823 0.213 0.000 1.057 181 V HN 0.448 nan 8.190 nan 0.000 0.436 182 T N 1.624 116.260 114.554 0.136 0.000 2.848 182 T HA 0.575 4.946 4.350 0.035 0.000 0.285 182 T C -0.707 174.044 174.700 0.085 0.000 0.995 182 T CA -0.197 61.976 62.100 0.123 0.000 0.970 182 T CB 1.116 70.076 68.868 0.153 0.000 0.976 182 T HN 1.021 nan 8.240 nan 0.000 0.441 183 C N 3.359 122.715 119.300 0.094 0.000 2.351 183 C HA 0.899 5.380 4.460 0.035 0.000 0.326 183 C C 0.144 175.162 174.990 0.047 0.000 1.272 183 C CA -0.820 58.251 59.018 0.088 0.000 1.650 183 C CB 0.171 28.011 27.740 0.167 0.000 2.257 183 C HN 0.799 nan 8.230 nan 0.000 0.505 184 V N 2.634 122.562 119.914 0.024 0.000 3.012 184 V HA 0.867 5.008 4.120 0.035 0.000 0.307 184 V C -0.669 175.442 176.094 0.028 0.000 1.166 184 V CA -0.013 62.281 62.300 -0.010 0.000 0.974 184 V CB 2.227 33.995 31.823 -0.090 0.000 1.040 184 V HN 0.894 nan 8.190 nan 0.000 0.428 185 S N 6.217 121.920 115.700 0.004 0.000 2.501 185 S HA 0.725 5.216 4.470 0.035 0.000 0.301 185 S C -0.112 174.486 174.600 -0.004 0.000 1.096 185 S CA -0.796 57.423 58.200 0.032 0.000 1.063 185 S CB 1.596 64.795 63.200 -0.001 0.000 1.042 185 S HN 0.830 nan 8.310 nan 0.000 0.494 186 M N 4.024 123.651 119.600 0.045 0.000 2.785 186 M HA 0.299 4.800 4.480 0.035 0.000 0.374 186 M C 1.196 177.477 176.300 -0.031 0.000 1.221 186 M CA 0.462 55.740 55.300 -0.036 0.000 0.912 186 M CB -0.304 32.265 32.600 -0.052 0.000 1.355 186 M HN 1.094 nan 8.290 nan 0.000 0.513 187 G N 1.564 110.344 108.800 -0.032 0.000 2.604 187 G HA2 -0.238 3.743 3.960 0.035 0.000 0.205 187 G HA3 -0.238 3.743 3.960 0.035 0.000 0.205 187 G C 0.108 174.982 174.900 -0.043 0.000 1.186 187 G CA 0.003 45.074 45.100 -0.047 0.000 0.753 187 G HN 0.531 nan 8.290 nan 0.000 0.526 188 N N 2.715 121.391 118.700 -0.041 0.000 2.489 188 N HA 0.649 5.410 4.740 0.035 0.000 0.284 188 N C -2.932 172.456 175.510 -0.202 0.000 1.158 188 N CA -2.073 50.906 53.050 -0.119 0.000 0.965 188 N CB 1.837 40.236 38.487 -0.146 0.000 1.195 188 N HN 0.382 nan 8.380 nan 0.000 0.506 189 P HA 0.231 nan 4.420 nan 0.000 0.279 189 P C -1.036 175.893 177.300 -0.619 0.000 1.239 189 P CA 0.177 63.095 63.100 -0.303 0.000 0.789 189 P CB 0.780 32.366 31.700 -0.191 0.000 0.933 190 H N 0.719 119.676 119.070 -0.188 0.000 2.771 190 H HA 0.267 4.843 4.556 0.034 0.000 0.361 190 H C -0.658 174.511 175.328 -0.266 0.000 1.108 190 H CA -0.432 55.476 56.048 -0.235 0.000 1.201 190 H CB 2.074 31.724 29.762 -0.187 0.000 1.681 190 H HN 0.451 nan 8.280 nan 0.000 0.534 191 C N 5.676 124.823 119.300 -0.255 0.000 2.321 191 C HA 0.555 5.035 4.460 0.035 0.000 0.323 191 C C -0.573 174.240 174.990 -0.294 0.000 1.191 191 C CA -0.524 58.338 59.018 -0.260 0.000 1.455 191 C CB -1.797 25.686 27.740 -0.429 0.000 2.083 191 C HN 0.540 nan 8.230 nan 0.000 0.442 192 I N 4.945 125.390 120.570 -0.208 0.000 2.412 192 I HA 0.604 4.794 4.170 0.035 0.000 0.296 192 I C 0.586 176.531 176.117 -0.288 0.000 0.987 192 I CA 0.351 61.458 61.300 -0.321 0.000 1.180 192 I CB 1.962 39.812 38.000 -0.249 0.000 1.340 192 I HN 0.618 nan 8.210 nan 0.000 0.455 193 T N 4.837 119.117 114.554 -0.456 0.000 2.912 193 T HA 0.557 4.928 4.350 0.035 0.000 0.299 193 T C -0.350 174.183 174.700 -0.279 0.000 1.052 193 T CA -0.246 61.747 62.100 -0.178 0.000 0.996 193 T CB 0.553 69.428 68.868 0.010 0.000 1.070 193 T HN 0.303 nan 8.240 nan 0.000 0.465 194 F N 2.640 122.671 119.950 0.134 0.000 2.654 194 F HA 0.614 5.162 4.527 0.035 0.000 0.303 194 F C 1.349 177.241 175.800 0.154 0.000 1.099 194 F CA 0.134 58.209 58.000 0.125 0.000 1.270 194 F CB 0.962 40.010 39.000 0.079 0.000 1.024 194 F HN 0.960 nan 8.300 nan 0.000 0.548 195 G N 0.084 109.098 108.800 0.356 0.000 2.359 195 G HA2 0.069 4.050 3.960 0.035 0.000 0.314 195 G HA3 0.069 4.050 3.960 0.035 0.000 0.314 195 G C -1.268 173.689 174.900 0.093 0.000 1.364 195 G CA -1.369 43.857 45.100 0.211 0.000 0.978 195 G HN -0.050 nan 8.290 nan 0.000 0.615 196 K N 0.109 120.338 120.400 -0.286 0.000 2.180 196 K HA 0.320 4.661 4.320 0.035 0.000 0.251 196 K C 0.643 177.162 176.600 -0.135 0.000 1.014 196 K CA -0.434 55.581 56.287 -0.453 0.000 0.913 196 K CB 0.855 32.928 32.500 -0.712 0.000 1.008 196 K HN 0.546 nan 8.250 nan 0.000 0.490 197 K N 0.698 121.050 120.400 -0.079 0.000 2.416 197 K HA -0.024 4.317 4.320 0.035 0.000 0.283 197 K C 0.438 177.016 176.600 -0.037 0.000 1.037 197 K CA 0.866 57.149 56.287 -0.008 0.000 0.995 197 K CB 0.070 32.583 32.500 0.022 0.000 0.938 197 K HN 0.775 nan 8.250 nan 0.000 0.475 198 G N 2.658 111.450 108.800 -0.014 0.000 2.179 198 G HA2 -0.241 3.740 3.960 0.035 0.000 0.257 198 G HA3 -0.241 3.740 3.960 0.035 0.000 0.257 198 G C 0.230 175.107 174.900 -0.037 0.000 1.010 198 G CA 0.196 45.284 45.100 -0.020 0.000 0.736 198 G HN 0.928 nan 8.290 nan 0.000 0.513 199 G N -0.534 108.236 108.800 -0.049 0.000 2.597 199 G HA2 0.848 4.829 3.960 0.035 0.000 0.317 199 G HA3 0.848 4.829 3.960 0.035 0.000 0.317 199 G C -1.369 173.513 174.900 -0.030 0.000 1.230 199 G CA -0.444 44.618 45.100 -0.064 0.000 0.996 199 G HN 0.344 nan 8.290 nan 0.000 0.490 200 P HA 0.260 nan 4.420 nan 0.000 0.282 200 P C -0.534 176.780 177.300 0.023 0.000 1.287 200 P CA -0.751 62.349 63.100 -0.000 0.000 0.792 200 P CB 0.897 32.594 31.700 -0.004 0.000 1.163 201 N N -0.516 118.209 118.700 0.042 0.000 2.340 201 N HA 0.135 4.895 4.740 0.035 0.000 0.236 201 N C 0.147 175.702 175.510 0.074 0.000 1.296 201 N CA 0.014 53.110 53.050 0.077 0.000 0.896 201 N CB -0.007 38.523 38.487 0.071 0.000 1.127 201 N HN 0.331 nan 8.380 nan 0.000 0.442 202 L N 1.132 122.421 121.223 0.110 0.000 2.357 202 L HA 0.315 4.675 4.340 0.035 0.000 0.273 202 L C 0.801 177.716 176.870 0.075 0.000 1.080 202 L CA -0.514 54.388 54.840 0.103 0.000 0.803 202 L CB 0.811 42.969 42.059 0.164 0.000 1.174 202 L HN 0.149 nan 8.230 nan 0.000 0.443 203 K N 2.495 122.926 120.400 0.052 0.000 2.432 203 K HA 0.167 4.508 4.320 0.035 0.000 0.226 203 K C 0.888 177.503 176.600 0.025 0.000 1.057 203 K CA -0.241 56.065 56.287 0.032 0.000 1.034 203 K CB 1.325 33.837 32.500 0.020 0.000 1.561 203 K HN 0.416 nan 8.250 nan 0.000 0.492 204 V N 1.036 120.970 119.914 0.033 0.000 2.311 204 V HA -0.319 3.822 4.120 0.035 0.000 0.256 204 V C 1.349 177.431 176.094 -0.020 0.000 1.077 204 V CA 2.035 64.346 62.300 0.017 0.000 1.067 204 V CB -0.163 31.683 31.823 0.038 0.000 0.659 204 V HN 0.572 nan 8.190 nan 0.000 0.451 205 D N -0.551 119.844 120.400 -0.008 0.000 2.350 205 D HA -0.093 4.568 4.640 0.035 0.000 0.216 205 D C 1.565 177.852 176.300 -0.022 0.000 0.968 205 D CA 0.790 54.782 54.000 -0.014 0.000 0.894 205 D CB -0.214 40.584 40.800 -0.004 0.000 0.909 205 D HN 0.499 nan 8.370 nan 0.000 0.520 206 D N -0.151 120.237 120.400 -0.020 0.000 2.349 206 D HA 0.059 4.719 4.640 0.035 0.000 0.215 206 D C 0.807 177.084 176.300 -0.037 0.000 1.016 206 D CA 0.012 54.000 54.000 -0.020 0.000 0.870 206 D CB 0.625 41.421 40.800 -0.006 0.000 0.917 206 D HN 0.225 nan 8.370 nan 0.000 0.524 207 L N 0.804 121.983 121.223 -0.074 0.000 2.436 207 L HA 0.166 4.527 4.340 0.035 0.000 0.265 207 L C 0.871 177.662 176.870 -0.132 0.000 1.168 207 L CA -0.158 54.602 54.840 -0.132 0.000 0.815 207 L CB 0.618 42.495 42.059 -0.304 0.000 1.109 207 L HN -0.189 nan 8.230 nan 0.000 0.462 208 N N 2.053 120.676 118.700 -0.129 0.000 2.955 208 N HA 0.213 4.974 4.740 0.035 0.000 0.242 208 N C 1.017 176.420 175.510 -0.179 0.000 1.123 208 N CA -0.337 52.648 53.050 -0.109 0.000 0.949 208 N CB 0.545 38.992 38.487 -0.068 0.000 1.214 208 N HN 0.651 nan 8.380 nan 0.000 0.504 209 L N 2.983 124.093 121.223 -0.189 0.000 1.990 209 L HA -0.095 4.266 4.340 0.035 0.000 0.213 209 L C -0.506 176.128 176.870 -0.392 0.000 1.072 209 L CA 1.410 56.110 54.840 -0.233 0.000 0.755 209 L CB -1.430 40.643 42.059 0.024 0.000 0.889 209 L HN 0.513 nan 8.230 nan 0.000 0.432 210 P HA -0.183 nan 4.420 nan 0.000 0.226 210 P C 1.182 178.264 177.300 -0.364 0.000 1.146 210 P CA 1.396 64.290 63.100 -0.342 0.000 0.773 210 P CB 0.099 31.796 31.700 -0.004 0.000 0.772 211 E N -0.326 119.712 120.200 -0.271 0.000 2.110 211 E HA -0.005 4.366 4.350 0.035 0.000 0.193 211 E C 1.822 178.306 176.600 -0.194 0.000 0.950 211 E CA 0.298 56.590 56.400 -0.179 0.000 0.840 211 E CB -0.371 29.272 29.700 -0.095 0.000 0.809 211 E HN 0.099 nan 8.360 nan 0.000 0.465 212 I N 0.833 121.283 120.570 -0.199 0.000 2.480 212 I HA 0.047 4.238 4.170 0.035 0.000 0.251 212 I C 2.061 178.105 176.117 -0.121 0.000 1.124 212 I CA 1.415 62.662 61.300 -0.087 0.000 1.444 212 I CB -0.519 37.463 38.000 -0.030 0.000 1.098 212 I HN 0.121 nan 8.210 nan 0.000 0.428 213 G N 1.534 110.047 108.800 -0.479 0.000 2.553 213 G HA2 -0.239 3.742 3.960 0.035 0.000 0.218 213 G HA3 -0.239 3.742 3.960 0.035 0.000 0.218 213 G C -0.427 174.042 174.900 -0.719 0.000 1.195 213 G CA 1.177 45.776 45.100 -0.836 0.000 0.779 213 G HN 0.315 nan 8.290 nan 0.000 0.577 214 P HA -0.038 nan 4.420 nan 0.000 0.219 214 P C 1.619 178.980 177.300 0.102 0.000 1.146 214 P CA 1.315 64.371 63.100 -0.074 0.000 0.808 214 P CB -0.006 31.678 31.700 -0.026 0.000 0.779 215 K N -2.207 118.209 120.400 0.027 0.000 2.217 215 K HA -0.038 4.303 4.320 0.035 0.000 0.202 215 K C 1.644 178.285 176.600 0.068 0.000 1.051 215 K CA 1.080 57.390 56.287 0.039 0.000 0.952 215 K CB -0.361 32.118 32.500 -0.035 0.000 0.736 215 K HN 0.177 nan 8.250 nan 0.000 0.453 216 F N 1.253 121.207 119.950 0.007 0.000 2.220 216 F HA -0.016 4.533 4.527 0.035 0.000 0.290 216 F C 2.507 178.350 175.800 0.072 0.000 1.080 216 F CA 0.790 58.809 58.000 0.031 0.000 1.318 216 F CB -0.197 38.722 39.000 -0.135 0.000 1.063 216 F HN 0.036 nan 8.300 nan 0.000 0.498 217 E N -0.258 120.074 120.200 0.220 0.000 2.070 217 E HA -0.247 4.124 4.350 0.035 0.000 0.197 217 E C 1.181 177.717 176.600 -0.106 0.000 1.004 217 E CA 1.643 58.057 56.400 0.023 0.000 0.805 217 E CB -0.157 29.569 29.700 0.043 0.000 0.744 217 E HN 0.452 nan 8.360 nan 0.000 0.451 218 H N -1.188 118.001 119.070 0.198 0.000 2.505 218 H HA 0.076 4.652 4.556 0.035 0.000 0.289 218 H C -0.296 175.121 175.328 0.147 0.000 1.052 218 H CA -0.085 56.052 56.048 0.149 0.000 1.156 218 H CB -0.420 29.396 29.762 0.090 0.000 1.507 218 H HN 0.241 nan 8.280 nan 0.000 0.548 219 H N 2.216 121.414 119.070 0.213 0.000 2.972 219 H HA -0.061 4.516 4.556 0.035 0.000 0.343 219 H C 1.581 176.961 175.328 0.085 0.000 1.054 219 H CA 0.490 56.618 56.048 0.133 0.000 1.412 219 H CB 1.002 30.861 29.762 0.161 0.000 1.385 219 H HN 0.456 nan 8.280 nan 0.000 0.600 220 E N 3.761 123.837 120.200 -0.206 0.000 2.265 220 E HA -0.185 4.186 4.350 0.035 0.000 0.196 220 E C 0.933 177.528 176.600 -0.008 0.000 0.996 220 E CA 0.844 57.193 56.400 -0.086 0.000 0.832 220 E CB 0.003 29.600 29.700 -0.172 0.000 0.756 220 E HN 0.581 nan 8.360 nan 0.000 0.491 221 M N 0.349 120.005 119.600 0.093 0.000 2.618 221 M HA 0.141 4.642 4.480 0.035 0.000 0.240 221 M C -0.318 175.616 176.300 -0.610 0.000 1.123 221 M CA 0.496 55.616 55.300 -0.301 0.000 1.060 221 M CB -0.342 31.938 32.600 -0.534 0.000 1.535 221 M HN 0.028 nan 8.290 nan 0.000 0.507 222 F N -0.024 119.991 119.950 0.108 0.000 2.564 222 F HA 0.361 4.909 4.527 0.036 0.000 0.368 222 F C -1.690 174.134 175.800 0.040 0.000 1.127 222 F CA -2.496 55.534 58.000 0.051 0.000 1.170 222 F CB 0.448 39.472 39.000 0.040 0.000 1.397 222 F HN -0.042 nan 8.300 nan 0.000 0.493 223 P HA -0.207 nan 4.420 nan 0.000 0.217 223 P C 1.015 178.371 177.300 0.092 0.000 1.148 223 P CA 1.509 64.664 63.100 0.090 0.000 0.834 223 P CB 0.378 32.112 31.700 0.057 0.000 0.783 224 A N -1.853 121.027 122.820 0.101 0.000 2.545 224 A HA 0.247 4.587 4.320 0.035 0.000 0.277 224 A C 0.144 177.754 177.584 0.045 0.000 1.301 224 A CA -0.320 51.753 52.037 0.059 0.000 0.935 224 A CB -0.417 18.602 19.000 0.032 0.000 1.093 224 A HN -0.016 nan 8.150 nan 0.000 0.519 225 R N -2.169 118.386 120.500 0.091 0.000 3.876 225 R HA -0.123 4.237 4.340 0.035 0.000 0.488 225 R C -0.210 176.054 176.300 -0.061 0.000 0.241 225 R CA 0.829 56.949 56.100 0.033 0.000 1.529 225 R CB -1.639 28.625 30.300 -0.061 0.000 1.077 225 R HN 0.563 nan 8.270 nan 0.000 0.529 226 T N -0.720 113.717 114.554 -0.194 0.000 2.802 226 T HA 0.354 4.725 4.350 0.035 0.000 0.311 226 T C -1.458 173.053 174.700 -0.315 0.000 1.405 226 T CA -0.851 61.025 62.100 -0.375 0.000 1.016 226 T CB 1.520 69.877 68.868 -0.852 0.000 1.352 226 T HN 0.494 nan 8.240 nan 0.000 0.498 227 N N 1.571 120.044 118.700 -0.378 0.000 2.509 227 N HA 0.522 5.282 4.740 0.035 0.000 0.287 227 N C -0.961 174.397 175.510 -0.253 0.000 1.121 227 N CA -0.191 52.699 53.050 -0.267 0.000 0.977 227 N CB 1.716 40.019 38.487 -0.307 0.000 1.167 227 N HN 0.578 nan 8.380 nan 0.000 0.476 228 T N 1.238 115.680 114.554 -0.186 0.000 2.879 228 T HA 0.271 4.642 4.350 0.035 0.000 0.290 228 T C -0.682 173.769 174.700 -0.414 0.000 0.993 228 T CA -0.900 60.956 62.100 -0.407 0.000 0.975 228 T CB 1.511 70.033 68.868 -0.577 0.000 0.981 228 T HN 0.391 nan 8.240 nan 0.000 0.439 229 E N 2.961 122.839 120.200 -0.537 0.000 2.210 229 E HA 0.460 4.831 4.350 0.035 0.000 0.266 229 E C -1.352 174.868 176.600 -0.634 0.000 0.883 229 E CA -0.882 55.281 56.400 -0.396 0.000 0.761 229 E CB 1.446 31.013 29.700 -0.223 0.000 1.156 229 E HN 0.401 nan 8.360 nan 0.000 0.412 230 F N 1.089 120.896 119.950 -0.239 0.000 2.420 230 F HA 0.431 4.979 4.527 0.034 0.000 0.342 230 F C 0.153 175.833 175.800 -0.200 0.000 1.113 230 F CA -0.858 57.010 58.000 -0.221 0.000 1.059 230 F CB 1.646 40.561 39.000 -0.142 0.000 1.128 230 F HN 0.149 nan 8.300 nan 0.000 0.475 231 V N 2.086 121.915 119.914 -0.141 0.000 2.823 231 V HA 0.527 4.668 4.120 0.035 0.000 0.312 231 V C -0.791 175.335 176.094 0.053 0.000 1.072 231 V CA -1.057 61.163 62.300 -0.132 0.000 0.937 231 V CB 2.120 33.691 31.823 -0.420 0.000 1.013 231 V HN 0.775 nan 8.190 nan 0.000 0.430 232 E N 2.566 122.826 120.200 0.099 0.000 2.241 232 E HA 0.630 5.001 4.350 0.035 0.000 0.263 232 E C -1.634 175.034 176.600 0.114 0.000 0.882 232 E CA -0.736 55.743 56.400 0.132 0.000 0.769 232 E CB 2.156 31.902 29.700 0.076 0.000 1.185 232 E HN 0.330 nan 8.360 nan 0.000 0.415 233 V N 5.560 125.565 119.914 0.152 0.000 2.508 233 V HA 0.041 4.182 4.120 0.035 0.000 0.281 233 V C 1.069 177.183 176.094 0.034 0.000 1.041 233 V CA -0.046 62.314 62.300 0.100 0.000 1.016 233 V CB 0.705 32.582 31.823 0.091 0.000 0.984 233 V HN 0.837 nan 8.190 nan 0.000 0.478 234 L N 3.563 124.776 121.223 -0.017 0.000 2.357 234 L HA 0.227 4.588 4.340 0.035 0.000 0.211 234 L C 0.945 177.846 176.870 0.051 0.000 1.075 234 L CA 0.724 55.545 54.840 -0.032 0.000 0.830 234 L CB 0.403 42.331 42.059 -0.218 0.000 0.996 234 L HN 0.865 nan 8.230 nan 0.000 0.467 235 S N -2.009 113.741 115.700 0.084 0.000 2.636 235 S HA 0.301 4.792 4.470 0.035 0.000 0.266 235 S C 0.053 174.709 174.600 0.094 0.000 1.147 235 S CA -0.891 57.367 58.200 0.097 0.000 0.815 235 S CB 1.174 64.453 63.200 0.132 0.000 1.119 235 S HN 0.025 nan 8.310 nan 0.000 0.470 236 R N 0.735 121.278 120.500 0.072 0.000 2.339 236 R HA 0.088 4.449 4.340 0.035 0.000 0.199 236 R C 0.870 177.220 176.300 0.084 0.000 1.018 236 R CA 1.073 57.211 56.100 0.063 0.000 1.036 236 R CB -0.290 30.034 30.300 0.041 0.000 0.899 236 R HN 0.784 nan 8.270 nan 0.000 0.473 237 S N -1.644 114.122 115.700 0.109 0.000 3.009 237 S HA 0.089 4.580 4.470 0.035 0.000 0.254 237 S C -0.526 174.181 174.600 0.180 0.000 1.004 237 S CA -0.693 57.576 58.200 0.115 0.000 1.119 237 S CB 0.266 63.510 63.200 0.074 0.000 1.075 237 S HN 0.249 nan 8.310 nan 0.000 0.618 238 H N 0.801 119.906 119.070 0.058 0.000 3.181 238 H HA 0.650 5.227 4.556 0.034 0.000 0.331 238 H C -1.585 173.786 175.328 0.072 0.000 0.988 238 H CA -0.751 55.333 56.048 0.059 0.000 1.449 238 H CB 0.598 30.389 29.762 0.048 0.000 1.749 238 H HN 0.327 nan 8.280 nan 0.000 0.501 239 L N 4.019 125.294 121.223 0.088 0.000 2.362 239 L HA 0.533 4.894 4.340 0.035 0.000 0.271 239 L C -0.160 176.676 176.870 -0.057 0.000 1.002 239 L CA -0.932 53.914 54.840 0.011 0.000 0.818 239 L CB 2.300 44.421 42.059 0.102 0.000 1.298 239 L HN 0.405 nan 8.230 nan 0.000 0.420 240 K N 3.335 123.694 120.400 -0.069 0.000 2.207 240 K HA 0.804 5.145 4.320 0.035 0.000 0.255 240 K C -1.067 175.530 176.600 -0.004 0.000 0.941 240 K CA -0.622 55.635 56.287 -0.050 0.000 0.825 240 K CB 1.817 34.273 32.500 -0.074 0.000 1.119 240 K HN 0.627 nan 8.250 nan 0.000 0.430 241 M N 0.777 120.382 119.600 0.007 0.000 2.721 241 M HA 0.569 5.069 4.480 0.035 0.000 0.271 241 M C -1.605 174.719 176.300 0.038 0.000 1.259 241 M CA -0.663 54.646 55.300 0.016 0.000 0.835 241 M CB 1.998 34.589 32.600 -0.014 0.000 1.689 241 M HN 0.434 nan 8.290 nan 0.000 0.470 242 R N 0.339 120.885 120.500 0.078 0.000 2.771 242 R HA 0.916 5.276 4.340 0.035 0.000 0.274 242 R C -1.914 174.487 176.300 0.169 0.000 0.987 242 R CA -1.112 55.047 56.100 0.099 0.000 0.908 242 R CB 2.850 33.195 30.300 0.075 0.000 1.213 242 R HN 0.771 nan 8.270 nan 0.000 0.468 243 V N 2.296 122.296 119.914 0.144 0.000 2.925 243 V HA 0.581 4.722 4.120 0.035 0.000 0.311 243 V C -1.659 174.556 176.094 0.202 0.000 1.104 243 V CA -0.657 61.732 62.300 0.149 0.000 0.954 243 V CB 2.458 34.304 31.823 0.039 0.000 1.022 243 V HN 0.816 nan 8.190 nan 0.000 0.427 244 W N 6.443 127.772 121.300 0.048 0.000 2.336 244 W HA 0.539 5.221 4.660 0.036 0.000 0.315 244 W C -0.493 176.004 176.519 -0.037 0.000 1.016 244 W CA -0.502 56.857 57.345 0.024 0.000 1.318 244 W CB 1.503 31.007 29.460 0.074 0.000 1.247 244 W HN 0.734 nan 8.180 nan 0.000 0.414 245 E N 3.415 123.345 120.200 -0.450 0.000 2.349 245 E HA 0.146 4.516 4.350 0.035 0.000 0.265 245 E C 0.060 176.435 176.600 -0.375 0.000 1.064 245 E CA -0.642 55.564 56.400 -0.323 0.000 0.886 245 E CB 1.613 31.162 29.700 -0.253 0.000 1.036 245 E HN 0.317 nan 8.360 nan 0.000 0.413 246 R N 0.888 121.255 120.500 -0.222 0.000 2.449 246 R HA 0.067 4.428 4.340 0.035 0.000 0.296 246 R C 0.724 176.929 176.300 -0.159 0.000 1.047 246 R CA 0.990 56.985 56.100 -0.175 0.000 1.018 246 R CB -0.070 30.135 30.300 -0.158 0.000 0.962 246 R HN 0.813 nan 8.270 nan 0.000 0.428 247 G N 2.460 111.186 108.800 -0.123 0.000 2.212 247 G HA2 -0.361 3.620 3.960 0.035 0.000 0.267 247 G HA3 -0.361 3.620 3.960 0.035 0.000 0.267 247 G C 0.410 175.234 174.900 -0.127 0.000 1.002 247 G CA 0.636 45.688 45.100 -0.079 0.000 0.729 247 G HN 0.861 nan 8.290 nan 0.000 0.517 248 A N -1.939 120.732 122.820 -0.250 0.000 2.425 248 A HA 0.700 5.041 4.320 0.035 0.000 0.201 248 A C 2.093 179.413 177.584 -0.440 0.000 1.431 248 A CA 1.568 53.448 52.037 -0.261 0.000 1.066 248 A CB 0.113 18.995 19.000 -0.197 0.000 1.318 248 A HN 2.488 nan 8.150 nan 0.000 0.534 249 G N -0.049 108.259 108.800 -0.819 0.000 2.542 249 G HA2 0.271 4.252 3.960 0.035 0.000 0.235 249 G HA3 0.271 4.252 3.960 0.035 0.000 0.235 249 G C 0.405 174.637 174.900 -1.114 0.000 1.286 249 G CA -0.180 44.016 45.100 -1.506 0.000 0.904 249 G HN 1.816 nan 8.290 nan 0.000 0.577 250 A N 1.055 123.480 122.820 -0.659 0.000 2.527 250 A HA 0.699 5.040 4.320 0.035 0.000 0.313 250 A C 0.963 178.469 177.584 -0.129 0.000 1.410 250 A CA 1.280 53.236 52.037 -0.134 0.000 1.060 250 A CB -0.741 18.357 19.000 0.163 0.000 1.137 250 A HN 2.137 nan 8.150 nan 0.000 0.542 251 T N -0.165 114.308 114.554 -0.135 0.000 2.897 251 T HA 0.513 4.884 4.350 0.035 0.000 0.278 251 T C 0.991 175.659 174.700 -0.055 0.000 0.981 251 T CA -0.726 61.307 62.100 -0.111 0.000 0.973 251 T CB 0.690 69.483 68.868 -0.126 0.000 1.092 251 T HN 0.292 nan 8.240 nan 0.000 0.543 252 L N 0.412 121.603 121.223 -0.052 0.000 2.478 252 L HA 0.415 4.776 4.340 0.035 0.000 0.223 252 L C 1.134 178.006 176.870 0.003 0.000 1.140 252 L CA 0.383 55.209 54.840 -0.023 0.000 0.842 252 L CB -0.502 41.536 42.059 -0.035 0.000 0.953 252 L HN 0.963 nan 8.230 nan 0.000 0.452 253 A N -1.626 121.198 122.820 0.007 0.000 2.583 253 A HA 0.522 4.863 4.320 0.035 0.000 0.292 253 A C -1.821 175.787 177.584 0.041 0.000 1.045 253 A CA -0.587 51.469 52.037 0.032 0.000 0.672 253 A CB 1.303 20.339 19.000 0.059 0.000 1.283 253 A HN -0.085 nan 8.150 nan 0.000 0.419 254 C N 1.073 120.397 119.300 0.039 0.000 2.727 254 C HA 0.608 5.089 4.460 0.035 0.000 0.369 254 C C 1.488 176.488 174.990 0.018 0.000 1.067 254 C CA 0.271 59.316 59.018 0.045 0.000 1.273 254 C CB 0.377 28.138 27.740 0.035 0.000 1.778 254 C HN 1.675 nan 8.230 nan 0.000 0.467 255 G N 2.948 111.765 108.800 0.028 0.000 2.433 255 G HA2 -0.172 3.809 3.960 0.035 0.000 0.216 255 G HA3 -0.172 3.809 3.960 0.035 0.000 0.216 255 G C 1.596 176.456 174.900 -0.067 0.000 1.186 255 G CA 1.960 47.055 45.100 -0.009 0.000 0.779 255 G HN 0.952 nan 8.290 nan 0.000 0.543 256 T N -1.015 113.500 114.554 -0.065 0.000 2.833 256 T HA 0.066 4.437 4.350 0.035 0.000 0.269 256 T C 2.409 176.851 174.700 -0.430 0.000 1.054 256 T CA 1.587 63.597 62.100 -0.149 0.000 1.135 256 T CB -0.513 68.376 68.868 0.036 0.000 0.869 256 T HN 0.258 nan 8.240 nan 0.000 0.466 257 G N 1.156 109.777 108.800 -0.299 0.000 2.408 257 G HA2 0.132 4.113 3.960 0.035 0.000 0.217 257 G HA3 0.132 4.113 3.960 0.035 0.000 0.217 257 G C 1.885 176.611 174.900 -0.289 0.000 1.150 257 G CA 0.635 45.497 45.100 -0.397 0.000 0.776 257 G HN 0.715 nan 8.290 nan 0.000 0.542 258 A N -0.057 122.664 122.820 -0.166 0.000 1.930 258 A HA -0.031 4.310 4.320 0.035 0.000 0.217 258 A C 2.554 180.062 177.584 -0.126 0.000 1.175 258 A CA 1.700 53.675 52.037 -0.103 0.000 0.627 258 A CB -0.873 18.103 19.000 -0.040 0.000 0.815 258 A HN 0.413 nan 8.150 nan 0.000 0.443 259 C N -1.086 118.109 119.300 -0.175 0.000 2.453 259 C HA 0.102 4.583 4.460 0.035 0.000 0.277 259 C C 3.320 178.152 174.990 -0.263 0.000 1.262 259 C CA 0.725 59.629 59.018 -0.189 0.000 1.718 259 C CB -1.284 26.333 27.740 -0.206 0.000 2.031 259 C HN 0.705 nan 8.230 nan 0.000 0.480 260 A N 1.431 124.030 122.820 -0.368 0.000 1.902 260 A HA -0.099 4.242 4.320 0.035 0.000 0.217 260 A C 2.008 179.450 177.584 -0.237 0.000 1.181 260 A CA 2.025 53.842 52.037 -0.368 0.000 0.623 260 A CB -0.635 18.029 19.000 -0.560 0.000 0.818 260 A HN 0.678 nan 8.150 nan 0.000 0.443 261 L N -2.070 119.033 121.223 -0.200 0.000 2.217 261 L HA 0.030 4.391 4.340 0.035 0.000 0.211 261 L C 1.983 178.864 176.870 0.018 0.000 1.107 261 L CA 1.445 56.220 54.840 -0.107 0.000 0.783 261 L CB -1.145 40.827 42.059 -0.144 0.000 0.919 261 L HN 0.006 nan 8.230 nan 0.000 0.442 262 V N -0.372 119.538 119.914 -0.008 0.000 2.358 262 V HA -0.190 3.951 4.120 0.035 0.000 0.246 262 V C 2.649 178.793 176.094 0.084 0.000 1.047 262 V CA 1.570 63.916 62.300 0.075 0.000 1.035 262 V CB -0.173 31.694 31.823 0.074 0.000 0.658 262 V HN 0.373 nan 8.190 nan 0.000 0.452 263 V N 0.403 120.254 119.914 -0.105 0.000 2.287 263 V HA -0.289 3.852 4.120 0.035 0.000 0.248 263 V C 2.699 178.787 176.094 -0.011 0.000 1.053 263 V CA 2.189 64.314 62.300 -0.292 0.000 1.027 263 V CB -1.066 30.361 31.823 -0.660 0.000 0.646 263 V HN 0.570 nan 8.190 nan 0.000 0.447 264 A N -0.223 122.617 122.820 0.032 0.000 1.902 264 A HA -0.085 4.256 4.320 0.035 0.000 0.217 264 A C 2.423 180.159 177.584 0.255 0.000 1.181 264 A CA 1.985 54.118 52.037 0.161 0.000 0.623 264 A CB -0.760 18.351 19.000 0.185 0.000 0.818 264 A HN 0.575 nan 8.150 nan 0.000 0.443 265 A N -0.547 122.460 122.820 0.311 0.000 1.902 265 A HA -0.010 4.331 4.320 0.035 0.000 0.217 265 A C 2.242 179.878 177.584 0.087 0.000 1.181 265 A CA 1.852 54.002 52.037 0.188 0.000 0.623 265 A CB -0.895 18.257 19.000 0.253 0.000 0.818 265 A HN 0.372 nan 8.150 nan 0.000 0.443 266 V N 0.104 120.131 119.914 0.188 0.000 2.270 266 V HA -0.239 3.902 4.120 0.035 0.000 0.245 266 V C 2.556 178.753 176.094 0.171 0.000 1.043 266 V CA 1.892 64.318 62.300 0.209 0.000 1.014 266 V CB -0.778 31.289 31.823 0.406 0.000 0.645 266 V HN 0.575 nan 8.190 nan 0.000 0.447 267 L N -0.277 121.079 121.223 0.221 0.000 2.079 267 L HA -0.209 4.152 4.340 0.035 0.000 0.210 267 L C 2.340 179.258 176.870 0.081 0.000 1.081 267 L CA 1.656 56.595 54.840 0.165 0.000 0.752 267 L CB -0.526 41.634 42.059 0.168 0.000 0.896 267 L HN 0.418 nan 8.230 nan 0.000 0.433 268 E N -0.387 119.834 120.200 0.036 0.000 2.489 268 E HA 0.035 4.406 4.350 0.035 0.000 0.193 268 E C 1.195 177.752 176.600 -0.072 0.000 1.057 268 E CA 0.420 56.796 56.400 -0.040 0.000 0.866 268 E CB 0.213 29.827 29.700 -0.143 0.000 0.916 268 E HN 0.539 nan 8.360 nan 0.000 0.500 269 G N 2.124 110.903 108.800 -0.035 0.000 2.198 269 G HA2 -0.351 3.630 3.960 0.035 0.000 0.260 269 G HA3 -0.351 3.630 3.960 0.035 0.000 0.260 269 G C 0.767 175.625 174.900 -0.071 0.000 1.025 269 G CA 0.576 45.655 45.100 -0.034 0.000 0.769 269 G HN 0.281 nan 8.290 nan 0.000 0.507 270 R N -0.465 119.960 120.500 -0.125 0.000 2.265 270 R HA 0.578 4.939 4.340 0.035 0.000 0.194 270 R C 1.175 177.440 176.300 -0.059 0.000 0.931 270 R CA 1.068 57.076 56.100 -0.154 0.000 1.032 270 R CB 0.476 30.551 30.300 -0.375 0.000 0.980 270 R HN 0.792 nan 8.270 nan 0.000 0.497 271 A N 0.192 123.007 122.820 -0.008 0.000 2.588 271 A HA 0.423 4.764 4.320 0.035 0.000 0.290 271 A C -1.585 176.036 177.584 0.063 0.000 1.136 271 A CA -0.951 51.113 52.037 0.044 0.000 0.681 271 A CB 1.297 20.348 19.000 0.084 0.000 1.282 271 A HN -0.086 nan 8.150 nan 0.000 0.421 272 D N -0.460 119.983 120.400 0.071 0.000 2.432 272 D HA 0.375 5.036 4.640 0.035 0.000 0.258 272 D C 0.801 177.166 176.300 0.108 0.000 1.146 272 D CA -0.462 53.579 54.000 0.068 0.000 1.015 272 D CB 0.899 41.728 40.800 0.048 0.000 1.107 272 D HN 0.523 nan 8.370 nan 0.000 0.529 273 R N -0.156 120.402 120.500 0.097 0.000 2.237 273 R HA -0.082 4.279 4.340 0.035 0.000 0.219 273 R C 0.632 177.031 176.300 0.165 0.000 1.080 273 R CA 0.810 57.004 56.100 0.156 0.000 0.995 273 R CB 0.070 30.406 30.300 0.060 0.000 0.875 273 R HN 0.144 nan 8.270 nan 0.000 0.462 274 K N 0.556 121.024 120.400 0.113 0.000 2.394 274 K HA 0.289 4.630 4.320 0.035 0.000 0.260 274 K C -1.511 175.148 176.600 0.099 0.000 0.967 274 K CA -0.420 55.930 56.287 0.104 0.000 0.855 274 K CB 1.113 33.654 32.500 0.068 0.000 1.101 274 K HN -0.050 nan 8.250 nan 0.000 0.433 275 C N 1.886 121.252 119.300 0.110 0.000 2.994 275 C HA 0.554 5.035 4.460 0.035 0.000 0.304 275 C C -0.672 174.382 174.990 0.107 0.000 1.273 275 C CA -0.701 58.385 59.018 0.113 0.000 1.537 275 C CB 2.338 30.157 27.740 0.132 0.000 2.001 275 C HN 0.804 nan 8.230 nan 0.000 0.471 276 T N 1.790 116.419 114.554 0.125 0.000 2.771 276 T HA 0.557 4.928 4.350 0.035 0.000 0.281 276 T C -0.540 174.281 174.700 0.202 0.000 0.982 276 T CA -0.202 61.972 62.100 0.124 0.000 0.978 276 T CB 0.996 69.892 68.868 0.047 0.000 0.930 276 T HN 0.435 nan 8.240 nan 0.000 0.447 277 V N 3.854 123.854 119.914 0.144 0.000 2.417 277 V HA 0.346 4.487 4.120 0.035 0.000 0.291 277 V C -0.442 175.722 176.094 0.116 0.000 1.024 277 V CA -0.954 61.419 62.300 0.121 0.000 0.861 277 V CB 1.766 33.631 31.823 0.070 0.000 0.985 277 V HN 0.792 nan 8.190 nan 0.000 0.436 278 D N 4.908 125.372 120.400 0.107 0.000 2.359 278 D HA 0.563 5.224 4.640 0.035 0.000 0.230 278 D C -0.412 175.920 176.300 0.052 0.000 1.118 278 D CA -0.038 54.017 54.000 0.093 0.000 0.844 278 D CB 1.657 42.512 40.800 0.092 0.000 1.059 278 D HN 0.216 nan 8.370 nan 0.000 0.493 279 L N 3.773 125.028 121.223 0.052 0.000 2.332 279 L HA 0.390 4.751 4.340 0.035 0.000 0.269 279 L C -1.315 175.577 176.870 0.036 0.000 1.016 279 L CA -1.754 53.109 54.840 0.038 0.000 0.809 279 L CB 0.927 43.009 42.059 0.038 0.000 1.280 279 L HN 0.110 nan 8.230 nan 0.000 0.447 280 P HA -0.165 nan 4.420 nan 0.000 0.217 280 P C 1.171 178.483 177.300 0.020 0.000 1.151 280 P CA 1.462 64.574 63.100 0.021 0.000 0.849 280 P CB 0.213 31.921 31.700 0.013 0.000 0.787 281 G N -2.403 106.411 108.800 0.024 0.000 2.985 281 G HA2 0.419 4.400 3.960 0.035 0.000 0.209 281 G HA3 0.419 4.400 3.960 0.035 0.000 0.209 281 G C 0.573 175.502 174.900 0.048 0.000 1.165 281 G CA 0.504 45.620 45.100 0.027 0.000 0.776 281 G HN 0.618 nan 8.290 nan 0.000 0.541 282 G N -0.612 108.220 108.800 0.053 0.000 2.369 282 G HA2 0.331 4.312 3.960 0.035 0.000 0.295 282 G HA3 0.331 4.312 3.960 0.035 0.000 0.295 282 G C -3.468 171.473 174.900 0.069 0.000 1.298 282 G CA -0.543 44.596 45.100 0.063 0.000 0.940 282 G HN 0.095 nan 8.290 nan 0.000 0.536 283 P HA 0.716 nan 4.420 nan 0.000 0.287 283 P C -0.807 176.535 177.300 0.070 0.000 1.270 283 P CA -0.530 62.617 63.100 0.078 0.000 0.844 283 P CB 2.062 33.809 31.700 0.078 0.000 1.068 284 L N 1.364 122.630 121.223 0.071 0.000 2.388 284 L HA 0.424 4.785 4.340 0.035 0.000 0.264 284 L C 0.139 177.049 176.870 0.067 0.000 0.998 284 L CA -0.837 54.041 54.840 0.064 0.000 0.817 284 L CB 2.440 44.532 42.059 0.055 0.000 1.338 284 L HN 0.227 nan 8.230 nan 0.000 0.414 285 E N 3.696 123.935 120.200 0.066 0.000 2.109 285 E HA 0.480 4.850 4.350 0.035 0.000 0.278 285 E C -0.865 175.786 176.600 0.085 0.000 0.954 285 E CA -0.470 55.972 56.400 0.070 0.000 0.779 285 E CB 2.054 31.790 29.700 0.060 0.000 1.093 285 E HN 0.239 nan 8.360 nan 0.000 0.401 286 I N 1.600 122.226 120.570 0.094 0.000 2.569 286 I HA 0.395 4.585 4.170 0.035 0.000 0.296 286 I C 0.103 176.308 176.117 0.147 0.000 1.028 286 I CA -0.714 60.652 61.300 0.111 0.000 1.082 286 I CB 1.839 39.889 38.000 0.082 0.000 1.264 286 I HN 0.486 nan 8.210 nan 0.000 0.429 287 E N 4.889 125.212 120.200 0.205 0.000 2.307 287 E HA 0.179 4.549 4.350 0.035 0.000 0.280 287 E C -2.050 174.778 176.600 0.380 0.000 0.900 287 E CA -0.574 55.975 56.400 0.249 0.000 0.790 287 E CB 1.667 31.484 29.700 0.195 0.000 1.261 287 E HN 0.518 nan 8.360 nan 0.000 0.405 288 W N 6.957 128.331 121.300 0.124 0.000 2.289 288 W HA 0.366 5.047 4.660 0.035 0.000 0.342 288 W C -0.762 175.835 176.519 0.131 0.000 0.958 288 W CA -1.337 56.078 57.345 0.118 0.000 1.492 288 W CB 0.296 29.796 29.460 0.066 0.000 1.336 288 W HN 0.402 nan 8.180 nan 0.000 0.371 289 K N 3.785 124.389 120.400 0.339 0.000 2.412 289 K HA -0.107 4.234 4.320 0.035 0.000 0.284 289 K C 1.255 177.834 176.600 -0.034 0.000 1.046 289 K CA 0.203 56.576 56.287 0.143 0.000 0.999 289 K CB 0.946 33.590 32.500 0.240 0.000 0.941 289 K HN 0.562 nan 8.250 nan 0.000 0.474 290 Q N 2.395 122.098 119.800 -0.162 0.000 2.369 290 Q HA -0.166 4.195 4.340 0.035 0.000 0.206 290 Q C 0.535 176.478 176.000 -0.095 0.000 0.963 290 Q CA 1.319 56.980 55.803 -0.238 0.000 0.894 290 Q CB 0.375 28.973 28.738 -0.233 0.000 0.965 290 Q HN 0.494 nan 8.270 nan 0.000 0.475 291 E N 1.146 121.327 120.200 -0.032 0.000 2.077 291 E HA -0.174 4.197 4.350 0.035 0.000 0.193 291 E C 0.875 177.498 176.600 0.037 0.000 0.989 291 E CA 1.769 58.168 56.400 -0.001 0.000 0.800 291 E CB 0.056 29.757 29.700 0.002 0.000 0.746 291 E HN 0.663 nan 8.360 nan 0.000 0.452 292 D N -2.478 117.982 120.400 0.099 0.000 2.500 292 D HA 0.069 4.730 4.640 0.035 0.000 0.217 292 D C 0.144 176.620 176.300 0.293 0.000 1.159 292 D CA 0.108 54.208 54.000 0.165 0.000 0.828 292 D CB -0.368 40.504 40.800 0.119 0.000 1.039 292 D HN 0.180 nan 8.370 nan 0.000 0.512 293 N N -0.569 118.273 118.700 0.236 0.000 2.878 293 N HA -0.225 4.536 4.740 0.035 0.000 0.247 293 N C -1.008 174.781 175.510 0.466 0.000 1.021 293 N CA 0.261 53.505 53.050 0.322 0.000 0.873 293 N CB -1.100 37.545 38.487 0.263 0.000 1.128 293 N HN 0.315 nan 8.380 nan 0.000 0.571 294 H N 0.447 119.681 119.070 0.273 0.000 2.488 294 H HA 0.596 5.172 4.556 0.034 0.000 0.347 294 H C 0.252 175.675 175.328 0.159 0.000 1.174 294 H CA 0.419 56.532 56.048 0.110 0.000 1.307 294 H CB 0.934 30.658 29.762 -0.063 0.000 1.517 294 H HN 0.119 nan 8.280 nan 0.000 0.554 295 I N 2.489 123.033 120.570 -0.043 0.000 2.433 295 I HA 0.217 4.408 4.170 0.035 0.000 0.292 295 I C -0.990 174.982 176.117 -0.243 0.000 1.001 295 I CA -0.664 60.633 61.300 -0.004 0.000 1.119 295 I CB 1.057 38.983 38.000 -0.123 0.000 1.289 295 I HN 0.429 nan 8.210 nan 0.000 0.438 296 Y N 6.015 126.382 120.300 0.111 0.000 2.364 296 Y HA 0.569 5.139 4.550 0.034 0.000 0.340 296 Y C 0.020 175.953 175.900 0.054 0.000 0.975 296 Y CA -0.774 57.373 58.100 0.080 0.000 1.089 296 Y CB 1.887 40.396 38.460 0.081 0.000 1.192 296 Y HN 0.421 nan 8.280 nan 0.000 0.454 297 M N 3.281 122.965 119.600 0.140 0.000 2.253 297 M HA 0.593 5.094 4.480 0.035 0.000 0.314 297 M C -1.603 174.755 176.300 0.097 0.000 1.019 297 M CA -0.138 55.216 55.300 0.090 0.000 0.932 297 M CB 1.364 33.981 32.600 0.029 0.000 1.606 297 M HN 0.688 nan 8.290 nan 0.000 0.430 298 T N 3.522 118.129 114.554 0.089 0.000 2.824 298 T HA 0.875 5.246 4.350 0.035 0.000 0.282 298 T C -0.359 174.380 174.700 0.065 0.000 0.993 298 T CA -0.555 61.593 62.100 0.079 0.000 0.967 298 T CB 1.766 70.680 68.868 0.076 0.000 0.960 298 T HN 0.937 nan 8.240 nan 0.000 0.441 299 G N 3.160 111.997 108.800 0.062 0.000 2.506 299 G HA2 0.690 4.671 3.960 0.035 0.000 0.292 299 G HA3 0.690 4.671 3.960 0.035 0.000 0.292 299 G C -3.368 171.567 174.900 0.058 0.000 1.425 299 G CA -1.014 44.122 45.100 0.060 0.000 0.788 299 G HN 0.478 nan 8.290 nan 0.000 0.490 300 P HA 0.615 nan 4.420 nan 0.000 0.278 300 P C -0.789 176.530 177.300 0.031 0.000 1.266 300 P CA -0.297 62.831 63.100 0.046 0.000 0.807 300 P CB 2.064 33.793 31.700 0.048 0.000 1.094 301 A N 0.535 123.362 122.820 0.012 0.000 2.500 301 A HA 0.553 4.893 4.320 0.035 0.000 0.291 301 A C -1.127 176.469 177.584 0.021 0.000 1.048 301 A CA -0.465 51.575 52.037 0.005 0.000 0.791 301 A CB 1.131 20.157 19.000 0.043 0.000 1.309 301 A HN 0.406 nan 8.150 nan 0.000 0.397 302 E N 0.840 120.975 120.200 -0.108 0.000 2.293 302 E HA 0.651 5.021 4.350 0.035 0.000 0.270 302 E C -0.273 176.223 176.600 -0.173 0.000 0.879 302 E CA -0.525 55.815 56.400 -0.099 0.000 0.756 302 E CB 2.278 31.860 29.700 -0.198 0.000 1.208 302 E HN 0.968 nan 8.360 nan 0.000 0.428 303 A N 1.773 124.392 122.820 -0.335 0.000 2.388 303 A HA 0.397 4.737 4.320 0.035 0.000 0.257 303 A C 0.769 178.129 177.584 -0.372 0.000 1.095 303 A CA -0.275 51.273 52.037 -0.814 0.000 0.791 303 A CB 0.458 19.078 19.000 -0.634 0.000 1.029 303 A HN 0.395 nan 8.150 nan 0.000 0.489 304 V N 1.210 120.905 119.914 -0.365 0.000 2.854 304 V HA 0.322 4.463 4.120 0.035 0.000 0.236 304 V C 0.170 176.221 176.094 -0.071 0.000 1.157 304 V CA 1.552 63.782 62.300 -0.116 0.000 1.187 304 V CB -0.700 31.125 31.823 0.003 0.000 0.949 304 V HN 1.051 nan 8.190 nan 0.000 0.488 305 F N -0.803 118.982 119.950 -0.275 0.000 2.773 305 F HA 0.701 5.239 4.527 0.018 0.000 0.314 305 F C -1.792 173.787 175.800 -0.368 0.000 1.160 305 F CA -1.980 55.765 58.000 -0.424 0.000 0.920 305 F CB 1.077 39.907 39.000 -0.284 0.000 1.323 305 F HN 0.089 nan 8.300 nan 0.000 0.457 306 Y N -0.002 120.339 120.300 0.067 0.000 2.462 306 Y HA 1.009 5.559 4.550 0.000 0.000 0.346 306 Y C -0.141 175.691 175.900 -0.113 0.000 0.976 306 Y CA -1.565 56.417 58.100 -0.195 0.000 1.044 306 Y CB 1.542 39.915 38.460 -0.146 0.000 1.230 306 Y HN 1.122 nan 8.280 nan 0.000 0.455 307 G N 0.037 108.609 108.800 -0.379 0.000 2.706 307 G HA2 0.619 4.600 3.960 0.035 0.000 0.307 307 G HA3 0.619 4.600 3.960 0.035 0.000 0.307 307 G C -1.770 172.919 174.900 -0.351 0.000 1.307 307 G CA -1.271 43.680 45.100 -0.248 0.000 0.790 307 G HN 0.629 nan 8.290 nan 0.000 0.503 308 S N -0.819 114.889 115.700 0.014 0.000 2.571 308 S HA 0.787 5.278 4.470 0.035 0.000 0.284 308 S C -0.223 174.523 174.600 0.244 0.000 1.128 308 S CA -0.154 58.109 58.200 0.106 0.000 0.970 308 S CB 1.558 64.768 63.200 0.017 0.000 1.039 308 S HN 1.383 nan 8.310 nan 0.000 0.485 309 A N 2.072 125.073 122.820 0.302 0.000 2.340 309 A HA 0.812 5.153 4.320 0.035 0.000 0.331 309 A C -0.702 176.933 177.584 0.085 0.000 1.140 309 A CA -0.712 51.450 52.037 0.207 0.000 0.801 309 A CB 0.735 19.840 19.000 0.176 0.000 1.234 309 A HN 0.740 nan 8.150 nan 0.000 0.469 310 L N 2.198 123.461 121.223 0.066 0.000 2.367 310 L HA 0.492 4.853 4.340 0.035 0.000 0.275 310 L C -0.436 176.456 176.870 0.036 0.000 1.129 310 L CA 0.399 55.264 54.840 0.041 0.000 0.839 310 L CB -0.048 42.036 42.059 0.041 0.000 1.133 310 L HN 0.645 nan 8.230 nan 0.000 0.453 311 L N 0.000 121.241 121.223 0.030 0.000 2.949 311 L HA 0.000 4.361 4.340 0.035 0.000 0.249 311 L CA 0.000 54.859 54.840 0.031 0.000 0.813 311 L CB 0.000 42.081 42.059 0.037 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502