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 3q09_1_E DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.655 176.600 0.092 0.000 0.988 8 K CA 0.000 56.313 56.287 0.043 0.000 0.838 8 K CB 0.000 32.516 32.500 0.027 0.000 1.064 9 I N 3.647 124.272 120.570 0.091 0.000 2.542 9 I HA 0.165 4.334 4.170 -0.002 0.000 0.278 9 I C -0.705 175.448 176.117 0.060 0.000 1.069 9 I CA -0.350 61.026 61.300 0.126 0.000 1.100 9 I CB 1.600 39.657 38.000 0.094 0.000 1.204 9 I HN 0.409 nan 8.210 nan 0.000 0.470 10 E N 5.796 126.037 120.200 0.068 0.000 2.194 10 E HA 0.179 4.528 4.350 -0.002 0.000 0.284 10 E C 0.895 177.504 176.600 0.016 0.000 1.035 10 E CA -0.391 56.029 56.400 0.034 0.000 0.836 10 E CB 1.689 31.410 29.700 0.035 0.000 1.070 10 E HN 0.505 nan 8.360 nan 0.000 0.401 11 R N 3.453 123.948 120.500 -0.008 0.000 2.103 11 R HA -0.189 4.150 4.340 -0.002 0.000 0.242 11 R C 1.883 178.173 176.300 -0.017 0.000 1.142 11 R CA 2.142 58.226 56.100 -0.026 0.000 0.960 11 R CB -0.564 29.716 30.300 -0.033 0.000 0.858 11 R HN 0.679 nan 8.270 nan 0.000 0.439 12 G N -0.759 108.039 108.800 -0.002 0.000 2.440 12 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 12 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 12 G C 1.289 176.197 174.900 0.012 0.000 1.154 12 G CA 1.342 46.446 45.100 0.005 0.000 0.767 12 G HN 0.421 nan 8.290 nan 0.000 0.552 13 T N 0.436 115.006 114.554 0.027 0.000 2.852 13 T HA 0.076 4.425 4.350 -0.002 0.000 0.256 13 T C 2.276 177.007 174.700 0.051 0.000 1.038 13 T CA 0.605 62.734 62.100 0.049 0.000 1.141 13 T CB -0.071 68.843 68.868 0.076 0.000 0.869 13 T HN 0.207 nan 8.240 nan 0.000 0.439 14 I N 0.918 121.505 120.570 0.029 0.000 2.454 14 I HA -0.057 4.112 4.170 -0.002 0.000 0.254 14 I C 1.509 177.567 176.117 -0.099 0.000 1.156 14 I CA 1.185 62.441 61.300 -0.072 0.000 1.433 14 I CB 0.018 37.888 38.000 -0.216 0.000 1.082 14 I HN 0.212 nan 8.210 nan 0.000 0.432 15 L N -0.418 120.767 121.223 -0.063 0.000 2.554 15 L HA -0.052 4.287 4.340 -0.002 0.000 0.226 15 L C 1.888 178.725 176.870 -0.054 0.000 1.137 15 L CA 0.564 55.365 54.840 -0.066 0.000 0.863 15 L CB -0.361 41.667 42.059 -0.051 0.000 0.985 15 L HN 0.162 nan 8.230 nan 0.000 0.451 16 T N -1.912 112.624 114.554 -0.029 0.000 2.969 16 T HA 0.108 4.457 4.350 -0.002 0.000 0.250 16 T C 0.783 175.478 174.700 -0.009 0.000 1.021 16 T CA 0.019 62.111 62.100 -0.013 0.000 1.003 16 T CB 0.407 69.279 68.868 0.007 0.000 1.040 16 T HN 0.209 nan 8.240 nan 0.000 0.492 17 Q N 2.208 122.010 119.800 0.003 0.000 2.260 17 Q HA 0.316 4.655 4.340 -0.002 0.000 0.242 17 Q C -2.432 173.563 176.000 -0.008 0.000 0.932 17 Q CA -2.155 53.663 55.803 0.025 0.000 0.891 17 Q CB 1.017 29.816 28.738 0.101 0.000 1.222 17 Q HN 0.219 nan 8.270 nan 0.000 0.453 18 P HA 0.009 nan 4.420 nan 0.000 0.274 18 P C 0.081 177.357 177.300 -0.039 0.000 1.246 18 P CA 0.254 63.335 63.100 -0.032 0.000 0.795 18 P CB 0.476 32.161 31.700 -0.025 0.000 1.006 19 G N -0.525 108.210 108.800 -0.109 0.000 2.176 19 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.252 19 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.252 19 G C -0.199 174.519 174.900 -0.303 0.000 1.024 19 G CA -0.133 44.848 45.100 -0.198 0.000 0.755 19 G HN 0.500 nan 8.290 nan 0.000 0.507 20 V N 0.590 120.334 119.914 -0.283 0.000 2.435 20 V HA 0.670 4.789 4.120 -0.002 0.000 0.290 20 V C 0.301 176.231 176.094 -0.274 0.000 1.030 20 V CA -0.873 61.255 62.300 -0.286 0.000 0.881 20 V CB 1.184 32.882 31.823 -0.208 0.000 0.983 20 V HN 0.224 nan 8.190 nan 0.000 0.445 21 F N 2.535 122.524 119.950 0.064 0.000 2.410 21 F HA 0.616 5.143 4.527 0.000 0.000 0.348 21 F C 1.043 176.880 175.800 0.061 0.000 1.106 21 F CA -0.279 57.781 58.000 0.100 0.000 1.163 21 F CB 1.045 40.079 39.000 0.056 0.000 1.129 21 F HN 0.537 nan 8.300 nan 0.000 0.516 22 G N 1.934 110.866 108.800 0.220 0.000 2.343 22 G HA2 0.554 4.513 3.960 -0.002 0.000 0.319 22 G HA3 0.554 4.513 3.960 -0.002 0.000 0.319 22 G C -1.506 173.332 174.900 -0.103 0.000 1.126 22 G CA -0.594 44.377 45.100 -0.216 0.000 0.889 22 G HN 0.490 nan 8.290 nan 0.000 0.457 23 V N 2.991 122.788 119.914 -0.194 0.000 2.357 23 V HA 0.331 4.450 4.120 -0.002 0.000 0.281 23 V C -0.796 175.235 176.094 -0.106 0.000 1.015 23 V CA -0.736 61.540 62.300 -0.040 0.000 0.827 23 V CB 0.498 32.327 31.823 0.009 0.000 1.018 23 V HN 0.605 nan 8.190 nan 0.000 0.432 24 F N 2.338 122.307 119.950 0.033 0.000 2.410 24 F HA 0.565 5.091 4.527 -0.003 0.000 0.348 24 F C 0.891 176.802 175.800 0.184 0.000 1.106 24 F CA -0.098 57.997 58.000 0.159 0.000 1.163 24 F CB 1.537 40.599 39.000 0.104 0.000 1.129 24 F HN 0.342 nan 8.300 nan 0.000 0.516 25 T N 4.310 119.134 114.554 0.451 0.000 2.906 25 T HA 0.398 4.747 4.350 -0.002 0.000 0.302 25 T C -0.367 174.566 174.700 0.387 0.000 1.002 25 T CA -0.735 61.564 62.100 0.331 0.000 0.988 25 T CB 0.854 69.939 68.868 0.361 0.000 0.972 25 T HN 0.219 nan 8.240 nan 0.000 0.447 26 M N 3.612 123.308 119.600 0.160 0.000 2.146 26 M HA 0.499 4.978 4.480 -0.002 0.000 0.357 26 M C -0.808 175.437 176.300 -0.091 0.000 1.261 26 M CA -0.268 55.099 55.300 0.111 0.000 1.106 26 M CB -0.215 32.395 32.600 0.015 0.000 1.612 26 M HN 0.478 nan 8.290 nan 0.000 0.470 27 F N 2.313 122.091 119.950 -0.285 0.000 2.469 27 F HA 0.555 5.081 4.527 -0.002 0.000 0.332 27 F C 0.237 175.811 175.800 -0.376 0.000 1.103 27 F CA -0.720 57.054 58.000 -0.376 0.000 0.979 27 F CB 1.489 39.976 39.000 -0.854 0.000 1.137 27 F HN 0.354 nan 8.300 nan 0.000 0.463 28 K N 4.836 125.295 120.400 0.098 0.000 2.323 28 K HA 0.506 4.825 4.320 -0.002 0.000 0.259 28 K C -1.142 175.546 176.600 0.147 0.000 0.947 28 K CA -0.584 55.724 56.287 0.035 0.000 0.819 28 K CB 1.127 33.516 32.500 -0.186 0.000 1.109 28 K HN 0.684 nan 8.250 nan 0.000 0.429 29 L N 4.640 125.935 121.223 0.120 0.000 2.499 29 L HA 0.157 4.495 4.340 -0.002 0.000 0.273 29 L C 0.908 177.861 176.870 0.138 0.000 1.195 29 L CA 0.068 54.967 54.840 0.097 0.000 0.882 29 L CB 0.283 42.332 42.059 -0.018 0.000 1.133 29 L HN 0.553 nan 8.230 nan 0.000 0.483 30 R N 3.802 124.406 120.500 0.173 0.000 2.615 30 R HA 0.150 4.489 4.340 -0.002 0.000 0.270 30 R C -1.487 174.936 176.300 0.204 0.000 1.081 30 R CA -1.555 54.653 56.100 0.180 0.000 1.154 30 R CB 0.388 30.791 30.300 0.173 0.000 1.063 30 R HN 0.359 nan 8.270 nan 0.000 0.519 31 P HA -0.166 nan 4.420 nan 0.000 0.218 31 P C 0.233 177.628 177.300 0.159 0.000 1.148 31 P CA 1.219 64.409 63.100 0.150 0.000 0.822 31 P CB 0.093 31.855 31.700 0.104 0.000 0.784 32 D N -1.746 118.747 120.400 0.155 0.000 2.371 32 D HA -0.166 4.473 4.640 -0.002 0.000 0.234 32 D C 1.481 177.891 176.300 0.183 0.000 1.049 32 D CA 0.068 54.148 54.000 0.133 0.000 0.907 32 D CB -1.102 39.756 40.800 0.097 0.000 0.891 32 D HN 0.401 nan 8.370 nan 0.000 0.531 33 W N 1.962 123.292 121.300 0.049 0.000 2.518 33 W HA -0.027 4.632 4.660 -0.001 0.000 0.273 33 W C 0.779 177.317 176.519 0.031 0.000 1.247 33 W CA 0.251 57.622 57.345 0.045 0.000 1.288 33 W CB -0.061 29.439 29.460 0.067 0.000 1.107 33 W HN -0.099 nan 8.180 nan 0.000 0.586 34 N N 1.108 119.804 118.700 -0.006 0.000 2.453 34 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 34 N C 1.108 176.527 175.510 -0.151 0.000 1.041 34 N CA 1.085 54.061 53.050 -0.122 0.000 0.900 34 N CB -0.214 38.275 38.487 0.003 0.000 0.961 34 N HN 0.348 nan 8.380 nan 0.000 0.443 35 K N 0.390 120.728 120.400 -0.104 0.000 2.358 35 K HA 0.189 4.508 4.320 -0.002 0.000 0.200 35 K C 0.009 176.540 176.600 -0.115 0.000 1.030 35 K CA -0.114 56.123 56.287 -0.084 0.000 1.097 35 K CB 1.098 33.582 32.500 -0.027 0.000 0.862 35 K HN -0.124 nan 8.250 nan 0.000 0.534 36 V N 3.972 123.772 119.914 -0.189 0.000 2.585 36 V HA 0.028 4.147 4.120 -0.002 0.000 0.296 36 V C -2.242 173.700 176.094 -0.253 0.000 1.035 36 V CA -1.377 60.792 62.300 -0.220 0.000 1.084 36 V CB 0.423 32.069 31.823 -0.296 0.000 0.953 36 V HN 0.068 nan 8.190 nan 0.000 0.483 37 P HA -0.010 nan 4.420 nan 0.000 0.261 37 P C -0.157 177.044 177.300 -0.164 0.000 1.203 37 P CA 0.142 63.160 63.100 -0.137 0.000 0.767 37 P CB 0.363 32.009 31.700 -0.090 0.000 0.785 38 V N 3.803 123.621 119.914 -0.160 0.000 2.519 38 V HA 0.159 4.278 4.120 -0.002 0.000 0.258 38 V C 0.893 176.927 176.094 -0.100 0.000 0.989 38 V CA 1.986 64.199 62.300 -0.145 0.000 1.170 38 V CB -1.467 30.288 31.823 -0.113 0.000 1.066 38 V HN 0.843 nan 8.190 nan 0.000 0.469 39 A N 4.260 127.021 122.820 -0.099 0.000 3.554 39 A HA -0.003 4.316 4.320 -0.002 0.000 0.158 39 A C 1.501 179.050 177.584 -0.058 0.000 1.302 39 A CA 0.525 52.523 52.037 -0.064 0.000 1.209 39 A CB -0.782 18.184 19.000 -0.055 0.000 0.874 39 A HN 0.555 nan 8.150 nan 0.000 0.414 40 E N 0.388 120.546 120.200 -0.070 0.000 2.085 40 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 40 E C 2.145 178.713 176.600 -0.053 0.000 0.994 40 E CA 1.504 57.872 56.400 -0.054 0.000 0.801 40 E CB -0.085 29.578 29.700 -0.062 0.000 0.743 40 E HN 0.526 nan 8.360 nan 0.000 0.453 41 R N 0.164 120.573 120.500 -0.151 0.000 2.073 41 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 41 R C 2.260 178.553 176.300 -0.011 0.000 1.134 41 R CA 1.187 57.170 56.100 -0.195 0.000 0.952 41 R CB 0.035 30.044 30.300 -0.485 0.000 0.850 41 R HN -0.034 nan 8.270 nan 0.000 0.433 42 K N -0.521 119.856 120.400 -0.039 0.000 2.155 42 K HA -0.009 4.310 4.320 -0.002 0.000 0.203 42 K C 1.961 178.567 176.600 0.011 0.000 1.052 42 K CA 1.201 57.485 56.287 -0.006 0.000 0.948 42 K CB -0.254 32.231 32.500 -0.024 0.000 0.728 42 K HN 0.291 nan 8.250 nan 0.000 0.448 43 G N 1.105 109.909 108.800 0.006 0.000 2.625 43 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.214 43 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.214 43 G C 1.580 176.503 174.900 0.038 0.000 1.132 43 G CA 0.832 45.942 45.100 0.015 0.000 0.782 43 G HN 0.311 nan 8.290 nan 0.000 0.538 44 A N 1.366 124.230 122.820 0.073 0.000 1.877 44 A HA 0.243 4.562 4.320 -0.002 0.000 0.216 44 A C 2.833 180.455 177.584 0.063 0.000 1.186 44 A CA 2.117 54.219 52.037 0.108 0.000 0.620 44 A CB -0.844 18.306 19.000 0.251 0.000 0.822 44 A HN 0.712 nan 8.150 nan 0.000 0.443 45 A N -0.402 122.447 122.820 0.047 0.000 1.908 45 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 45 A C 1.975 179.572 177.584 0.022 0.000 1.181 45 A CA 2.282 54.328 52.037 0.016 0.000 0.627 45 A CB -0.507 18.491 19.000 -0.002 0.000 0.818 45 A HN 0.524 nan 8.150 nan 0.000 0.445 46 E N -0.023 120.191 120.200 0.023 0.000 2.150 46 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 46 E C 1.934 178.555 176.600 0.034 0.000 0.985 46 E CA 1.493 57.907 56.400 0.023 0.000 0.814 46 E CB -0.246 29.464 29.700 0.017 0.000 0.752 46 E HN 0.719 nan 8.360 nan 0.000 0.466 47 E N -0.575 119.647 120.200 0.036 0.000 2.072 47 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 47 E C 1.917 178.552 176.600 0.059 0.000 0.985 47 E CA 1.245 57.667 56.400 0.036 0.000 0.801 47 E CB 0.156 29.869 29.700 0.022 0.000 0.750 47 E HN 0.186 nan 8.360 nan 0.000 0.452 48 V N 1.455 121.419 119.914 0.083 0.000 2.358 48 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 48 V C 2.497 178.676 176.094 0.141 0.000 1.047 48 V CA 1.910 64.299 62.300 0.149 0.000 1.035 48 V CB -0.477 31.451 31.823 0.174 0.000 0.658 48 V HN 0.236 nan 8.190 nan 0.000 0.452 49 K N 0.159 120.612 120.400 0.088 0.000 2.032 49 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 49 K C 2.288 178.938 176.600 0.082 0.000 1.048 49 K CA 1.583 57.912 56.287 0.071 0.000 0.927 49 K CB -0.115 32.408 32.500 0.037 0.000 0.712 49 K HN 0.374 nan 8.250 nan 0.000 0.441 50 K N 0.450 120.894 120.400 0.074 0.000 2.057 50 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 50 K C 2.151 178.818 176.600 0.112 0.000 1.049 50 K CA 1.058 57.389 56.287 0.073 0.000 0.931 50 K CB -0.196 32.336 32.500 0.052 0.000 0.714 50 K HN 0.092 nan 8.250 nan 0.000 0.440 51 L N 1.644 122.951 121.223 0.139 0.000 2.017 51 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 51 L C 2.012 179.085 176.870 0.338 0.000 1.073 51 L CA 1.503 56.469 54.840 0.209 0.000 0.745 51 L CB -0.262 41.874 42.059 0.128 0.000 0.894 51 L HN 0.112 nan 8.230 nan 0.000 0.432 52 I N -0.580 120.166 120.570 0.294 0.000 2.208 52 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 52 I C 2.365 178.570 176.117 0.146 0.000 1.097 52 I CA 1.491 62.929 61.300 0.230 0.000 1.363 52 I CB -0.439 37.635 38.000 0.125 0.000 1.051 52 I HN 0.352 nan 8.210 nan 0.000 0.413 53 E N 0.829 121.096 120.200 0.111 0.000 2.070 53 E HA -0.311 4.038 4.350 -0.002 0.000 0.197 53 E C 2.172 178.815 176.600 0.073 0.000 1.004 53 E CA 1.389 57.831 56.400 0.070 0.000 0.805 53 E CB -0.232 29.497 29.700 0.050 0.000 0.744 53 E HN 0.393 nan 8.360 nan 0.000 0.451 54 K N 0.615 121.078 120.400 0.104 0.000 2.063 54 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 54 K C 1.380 177.958 176.600 -0.036 0.000 1.048 54 K CA 1.596 57.907 56.287 0.039 0.000 0.928 54 K CB -0.112 32.432 32.500 0.072 0.000 0.713 54 K HN 0.213 nan 8.250 nan 0.000 0.442 55 H N 0.121 119.244 119.070 0.089 0.000 2.533 55 H HA 0.148 4.703 4.556 -0.002 0.000 0.271 55 H C 1.256 176.578 175.328 -0.011 0.000 1.000 55 H CA 0.104 56.191 56.048 0.064 0.000 1.149 55 H CB 0.418 30.270 29.762 0.151 0.000 1.375 55 H HN 0.183 nan 8.280 nan 0.000 0.582 56 K N 0.380 120.816 120.400 0.061 0.000 2.137 56 K HA -0.252 4.067 4.320 -0.002 0.000 0.216 56 K C 0.461 177.068 176.600 0.012 0.000 1.052 56 K CA 2.137 58.434 56.287 0.017 0.000 0.939 56 K CB 0.042 32.548 32.500 0.011 0.000 0.724 56 K HN 0.413 nan 8.250 nan 0.000 0.465 57 D N -1.236 119.175 120.400 0.018 0.000 2.369 57 D HA 0.036 4.675 4.640 -0.002 0.000 0.211 57 D C 0.914 177.247 176.300 0.054 0.000 1.077 57 D CA 0.228 54.245 54.000 0.028 0.000 0.842 57 D CB 0.247 41.055 40.800 0.014 0.000 0.947 57 D HN 0.253 nan 8.370 nan 0.000 0.509 58 N N 0.088 118.827 118.700 0.066 0.000 2.510 58 N HA 0.034 4.773 4.740 -0.002 0.000 0.186 58 N C 0.698 176.249 175.510 0.068 0.000 1.051 58 N CA 0.410 53.520 53.050 0.100 0.000 0.877 58 N CB 1.772 40.355 38.487 0.161 0.000 1.183 58 N HN 0.074 nan 8.380 nan 0.000 0.443 59 V N -1.043 118.868 119.914 -0.005 0.000 3.049 59 V HA 0.554 4.673 4.120 -0.002 0.000 0.309 59 V C -0.972 175.009 176.094 -0.189 0.000 1.148 59 V CA -1.293 60.934 62.300 -0.122 0.000 0.990 59 V CB 2.430 34.119 31.823 -0.222 0.000 1.039 59 V HN -0.090 nan 8.190 nan 0.000 0.430 60 L N 3.202 124.299 121.223 -0.209 0.000 2.276 60 L HA 0.755 5.094 4.340 -0.002 0.000 0.286 60 L C -0.377 176.325 176.870 -0.280 0.000 1.061 60 L CA 0.107 54.823 54.840 -0.208 0.000 0.807 60 L CB 1.360 43.318 42.059 -0.169 0.000 1.177 60 L HN 0.674 nan 8.230 nan 0.000 0.429 61 V N 4.763 124.507 119.914 -0.283 0.000 2.417 61 V HA 0.509 4.628 4.120 -0.002 0.000 0.291 61 V C -0.522 175.467 176.094 -0.175 0.000 1.024 61 V CA -0.729 61.400 62.300 -0.284 0.000 0.861 61 V CB 1.517 33.121 31.823 -0.365 0.000 0.985 61 V HN 0.697 nan 8.190 nan 0.000 0.436 62 D N 3.385 123.691 120.400 -0.156 0.000 2.350 62 D HA 0.657 5.296 4.640 -0.002 0.000 0.245 62 D C -1.055 174.968 176.300 -0.461 0.000 1.036 62 D CA -0.343 53.460 54.000 -0.328 0.000 0.848 62 D CB 3.112 43.724 40.800 -0.314 0.000 1.307 62 D HN 0.339 nan 8.370 nan 0.000 0.469 63 L N 2.136 122.891 121.223 -0.780 0.000 2.388 63 L HA 0.529 4.868 4.340 -0.002 0.000 0.264 63 L C -1.941 174.346 176.870 -0.971 0.000 0.998 63 L CA -0.477 53.857 54.840 -0.844 0.000 0.817 63 L CB 1.712 43.354 42.059 -0.696 0.000 1.338 63 L HN 0.312 nan 8.230 nan 0.000 0.414 64 Y N 3.627 123.629 120.300 -0.497 0.000 2.534 64 Y HA 0.613 5.162 4.550 -0.002 0.000 0.345 64 Y C -1.082 174.766 175.900 -0.086 0.000 1.031 64 Y CA -0.865 57.042 58.100 -0.321 0.000 1.022 64 Y CB 1.973 40.067 38.460 -0.611 0.000 1.292 64 Y HN 0.513 nan 8.280 nan 0.000 0.459 65 L N 2.392 123.766 121.223 0.251 0.000 2.276 65 L HA 0.509 4.848 4.340 -0.002 0.000 0.286 65 L C 0.622 177.653 176.870 0.268 0.000 1.024 65 L CA 0.169 55.146 54.840 0.227 0.000 0.826 65 L CB 0.977 43.128 42.059 0.154 0.000 1.211 65 L HN 0.870 nan 8.230 nan 0.000 0.422 66 T N 0.618 115.333 114.554 0.269 0.000 2.985 66 T HA 0.185 4.534 4.350 -0.002 0.000 0.254 66 T C 0.976 175.754 174.700 0.129 0.000 1.021 66 T CA -0.278 61.947 62.100 0.208 0.000 0.957 66 T CB -0.171 68.821 68.868 0.207 0.000 1.047 66 T HN 0.510 nan 8.240 nan 0.000 0.511 67 R N 1.192 121.770 120.500 0.130 0.000 2.537 67 R HA 0.341 4.680 4.340 -0.002 0.000 0.281 67 R C 1.511 177.856 176.300 0.074 0.000 0.988 67 R CA 1.620 57.775 56.100 0.090 0.000 1.077 67 R CB -0.509 29.851 30.300 0.099 0.000 0.932 67 R HN 0.514 nan 8.270 nan 0.000 0.409 68 G N 3.113 111.944 108.800 0.051 0.000 2.241 68 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 68 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 68 G C 0.430 175.353 174.900 0.038 0.000 0.998 68 G CA 0.293 45.420 45.100 0.045 0.000 0.621 68 G HN 0.561 nan 8.290 nan 0.000 0.519 69 L N -0.333 120.914 121.223 0.041 0.000 2.920 69 L HA 0.459 4.798 4.340 -0.002 0.000 0.257 69 L C 0.081 176.948 176.870 -0.005 0.000 1.150 69 L CA 0.059 54.914 54.840 0.024 0.000 0.959 69 L CB 0.609 42.695 42.059 0.046 0.000 1.321 69 L HN 0.018 nan 8.230 nan 0.000 0.555 70 E N -0.502 119.691 120.200 -0.011 0.000 2.275 70 E HA 0.270 4.619 4.350 -0.002 0.000 0.270 70 E C 0.241 176.800 176.600 -0.069 0.000 0.882 70 E CA -0.160 56.214 56.400 -0.045 0.000 0.758 70 E CB 2.146 31.815 29.700 -0.050 0.000 1.195 70 E HN -0.152 nan 8.360 nan 0.000 0.419 71 T N 1.393 115.897 114.554 -0.084 0.000 2.720 71 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 71 T C 0.897 175.473 174.700 -0.208 0.000 1.037 71 T CA 1.480 63.511 62.100 -0.114 0.000 1.144 71 T CB -0.028 68.783 68.868 -0.095 0.000 0.864 71 T HN 0.357 nan 8.240 nan 0.000 0.444 72 N N 1.013 119.579 118.700 -0.223 0.000 2.275 72 N HA 0.234 4.973 4.740 -0.002 0.000 0.236 72 N C -0.862 174.456 175.510 -0.320 0.000 1.154 72 N CA -0.330 52.492 53.050 -0.381 0.000 0.866 72 N CB 0.662 38.999 38.487 -0.251 0.000 1.093 72 N HN 0.307 nan 8.380 nan 0.000 0.515 73 S N -1.926 113.651 115.700 -0.205 0.000 2.543 73 S HA 0.309 4.778 4.470 -0.002 0.000 0.274 73 S C -0.602 173.971 174.600 -0.044 0.000 1.149 73 S CA -0.874 57.251 58.200 -0.124 0.000 0.866 73 S CB 1.952 65.120 63.200 -0.054 0.000 1.111 73 S HN -0.142 nan 8.310 nan 0.000 0.457 74 D N 0.319 120.714 120.400 -0.009 0.000 2.324 74 D HA 0.300 4.939 4.640 -0.002 0.000 0.212 74 D C 0.251 176.725 176.300 0.291 0.000 0.984 74 D CA 1.174 55.257 54.000 0.137 0.000 0.885 74 D CB 0.260 41.183 40.800 0.206 0.000 0.996 74 D HN 0.613 nan 8.370 nan 0.000 0.505 75 F N -0.184 119.840 119.950 0.123 0.000 2.713 75 F HA 0.578 5.104 4.527 -0.002 0.000 0.311 75 F C -1.759 174.196 175.800 0.258 0.000 1.141 75 F CA -1.863 56.201 58.000 0.106 0.000 0.939 75 F CB 0.916 39.853 39.000 -0.106 0.000 1.325 75 F HN -0.209 nan 8.300 nan 0.000 0.453 76 F N -0.023 120.013 119.950 0.144 0.000 2.628 76 F HA 0.815 5.340 4.527 -0.002 0.000 0.309 76 F C -2.381 173.521 175.800 0.170 0.000 1.108 76 F CA -1.881 56.209 58.000 0.149 0.000 0.971 76 F CB 1.191 40.298 39.000 0.178 0.000 1.279 76 F HN 0.483 nan 8.300 nan 0.000 0.441 77 F N 2.467 122.576 119.950 0.265 0.000 2.397 77 F HA 0.655 5.182 4.527 -0.001 0.000 0.331 77 F C 0.280 176.131 175.800 0.086 0.000 1.090 77 F CA -0.595 57.436 58.000 0.052 0.000 1.065 77 F CB 1.738 40.748 39.000 0.017 0.000 1.184 77 F HN 0.646 nan 8.300 nan 0.000 0.499 78 R N 3.564 124.157 120.500 0.156 0.000 2.437 78 R HA 0.562 4.901 4.340 -0.002 0.000 0.310 78 R C -1.708 174.446 176.300 -0.244 0.000 0.955 78 R CA -0.554 55.397 56.100 -0.248 0.000 0.851 78 R CB 0.771 30.885 30.300 -0.309 0.000 1.161 78 R HN 0.507 nan 8.270 nan 0.000 0.446 79 I N 3.736 124.105 120.570 -0.335 0.000 2.378 79 I HA 0.299 4.467 4.170 -0.002 0.000 0.291 79 I C -0.664 175.300 176.117 -0.256 0.000 0.992 79 I CA -0.971 60.165 61.300 -0.273 0.000 1.154 79 I CB 1.504 39.382 38.000 -0.204 0.000 1.315 79 I HN 0.646 nan 8.210 nan 0.000 0.448 80 N N 4.277 122.845 118.700 -0.221 0.000 2.430 80 N HA 0.781 5.520 4.740 -0.002 0.000 0.292 80 N C -0.607 174.807 175.510 -0.160 0.000 1.051 80 N CA -0.381 52.572 53.050 -0.161 0.000 0.917 80 N CB 2.295 40.688 38.487 -0.156 0.000 1.164 80 N HN 0.785 nan 8.380 nan 0.000 0.484 81 A N 0.905 123.667 122.820 -0.096 0.000 2.572 81 A HA 0.429 4.748 4.320 -0.002 0.000 0.295 81 A C -0.940 176.628 177.584 -0.027 0.000 1.072 81 A CA -0.578 51.430 52.037 -0.049 0.000 0.691 81 A CB 0.496 19.539 19.000 0.073 0.000 1.291 81 A HN 0.727 nan 8.150 nan 0.000 0.404 82 Y N 0.058 120.447 120.300 0.148 0.000 2.420 82 Y HA 0.113 4.662 4.550 -0.003 0.000 0.292 82 Y C 0.651 176.739 175.900 0.313 0.000 1.119 82 Y CA 1.065 59.261 58.100 0.160 0.000 1.229 82 Y CB 0.490 39.000 38.460 0.083 0.000 1.026 82 Y HN 0.626 nan 8.280 nan 0.000 0.554 83 D N -0.312 120.320 120.400 0.387 0.000 2.381 83 D HA 0.146 4.785 4.640 -0.002 0.000 0.235 83 D C 0.688 177.043 176.300 0.091 0.000 1.068 83 D CA -0.285 53.866 54.000 0.251 0.000 0.832 83 D CB 1.569 42.467 40.800 0.163 0.000 1.101 83 D HN -0.003 nan 8.370 nan 0.000 0.515 84 L N 4.627 125.730 121.223 -0.200 0.000 2.083 84 L HA -0.011 4.328 4.340 -0.002 0.000 0.209 84 L C 1.977 178.759 176.870 -0.147 0.000 1.083 84 L CA 2.191 56.801 54.840 -0.383 0.000 0.752 84 L CB -0.525 41.044 42.059 -0.816 0.000 0.899 84 L HN 0.544 nan 8.230 nan 0.000 0.433 85 A N -0.830 121.934 122.820 -0.093 0.000 1.933 85 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 85 A C 2.345 179.937 177.584 0.012 0.000 1.175 85 A CA 1.927 53.943 52.037 -0.035 0.000 0.628 85 A CB -0.480 18.512 19.000 -0.013 0.000 0.814 85 A HN 0.500 nan 8.150 nan 0.000 0.444 86 K N -0.381 120.043 120.400 0.040 0.000 2.057 86 K HA -0.030 4.289 4.320 -0.002 0.000 0.206 86 K C 2.336 178.985 176.600 0.080 0.000 1.050 86 K CA 1.016 57.355 56.287 0.087 0.000 0.935 86 K CB -0.323 32.245 32.500 0.112 0.000 0.715 86 K HN 0.442 nan 8.250 nan 0.000 0.439 87 A N 1.452 124.296 122.820 0.040 0.000 1.883 87 A HA -0.301 4.017 4.320 -0.002 0.000 0.217 87 A C 2.160 179.775 177.584 0.052 0.000 1.186 87 A CA 1.797 53.852 52.037 0.030 0.000 0.624 87 A CB -0.682 18.318 19.000 0.001 0.000 0.822 87 A HN 0.399 nan 8.150 nan 0.000 0.444 88 Q N -0.814 118.998 119.800 0.020 0.000 2.045 88 Q HA -0.205 4.134 4.340 -0.002 0.000 0.206 88 Q C 2.089 178.105 176.000 0.026 0.000 0.991 88 Q CA 2.560 58.373 55.803 0.017 0.000 0.851 88 Q CB -0.428 28.307 28.738 -0.005 0.000 0.911 88 Q HN 0.629 nan 8.270 nan 0.000 0.418 89 T N 0.694 115.274 114.554 0.043 0.000 2.699 89 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 89 T C 1.302 175.991 174.700 -0.020 0.000 1.036 89 T CA 1.525 63.656 62.100 0.052 0.000 1.147 89 T CB -0.528 68.417 68.868 0.127 0.000 0.862 89 T HN 0.402 nan 8.240 nan 0.000 0.446 90 F N 1.560 121.381 119.950 -0.215 0.000 2.113 90 F HA -0.064 4.461 4.527 -0.002 0.000 0.297 90 F C 2.159 177.805 175.800 -0.256 0.000 1.103 90 F CA 1.150 58.881 58.000 -0.449 0.000 1.248 90 F CB -0.325 38.399 39.000 -0.460 0.000 0.999 90 F HN -0.041 nan 8.300 nan 0.000 0.475 91 M N 0.126 119.669 119.600 -0.096 0.000 2.159 91 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 91 M C 2.325 178.586 176.300 -0.066 0.000 1.063 91 M CA 1.447 56.694 55.300 -0.090 0.000 1.110 91 M CB -1.419 31.230 32.600 0.081 0.000 1.374 91 M HN 0.184 nan 8.290 nan 0.000 0.411 92 R N 0.187 120.647 120.500 -0.067 0.000 2.075 92 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 92 R C 2.028 178.267 176.300 -0.101 0.000 1.126 92 R CA 1.313 57.389 56.100 -0.040 0.000 0.963 92 R CB 0.046 30.333 30.300 -0.022 0.000 0.858 92 R HN 0.449 nan 8.270 nan 0.000 0.435 93 E N -0.712 119.374 120.200 -0.191 0.000 2.152 93 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 93 E C 1.551 177.966 176.600 -0.308 0.000 0.983 93 E CA 0.786 57.053 56.400 -0.222 0.000 0.818 93 E CB -0.076 29.502 29.700 -0.204 0.000 0.758 93 E HN 0.274 nan 8.360 nan 0.000 0.467 94 F N 1.872 121.461 119.950 -0.602 0.000 2.171 94 F HA -0.128 4.398 4.527 -0.003 0.000 0.300 94 F C 1.812 177.461 175.800 -0.253 0.000 1.090 94 F CA 1.366 59.038 58.000 -0.546 0.000 1.293 94 F CB 0.134 38.673 39.000 -0.769 0.000 1.013 94 F HN -0.217 nan 8.300 nan 0.000 0.486 95 R N -0.634 119.666 120.500 -0.334 0.000 2.313 95 R HA 0.074 4.412 4.340 -0.002 0.000 0.199 95 R C 1.732 177.884 176.300 -0.246 0.000 0.958 95 R CA 0.680 56.614 56.100 -0.278 0.000 1.047 95 R CB -0.231 30.114 30.300 0.075 0.000 0.955 95 R HN 0.169 nan 8.270 nan 0.000 0.481 96 S N -0.252 115.297 115.700 -0.252 0.000 2.535 96 S HA 0.026 4.495 4.470 -0.002 0.000 0.214 96 S C 0.739 175.222 174.600 -0.195 0.000 0.980 96 S CA 0.134 58.233 58.200 -0.169 0.000 0.907 96 S CB 0.496 63.626 63.200 -0.116 0.000 0.790 96 S HN 0.189 nan 8.310 nan 0.000 0.510 97 T N 1.262 115.618 114.554 -0.331 0.000 2.788 97 T HA 0.122 4.471 4.350 -0.002 0.000 0.287 97 T C 1.575 176.148 174.700 -0.212 0.000 1.007 97 T CA 0.085 62.015 62.100 -0.284 0.000 1.005 97 T CB 0.851 69.459 68.868 -0.434 0.000 1.012 97 T HN 0.162 nan 8.240 nan 0.000 0.530 98 T N 2.137 116.636 114.554 -0.092 0.000 2.635 98 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 98 T C 2.075 176.798 174.700 0.038 0.000 1.040 98 T CA 2.027 64.142 62.100 0.025 0.000 1.156 98 T CB -0.470 68.468 68.868 0.117 0.000 0.863 98 T HN 0.561 nan 8.240 nan 0.000 0.430 99 V N 1.400 121.259 119.914 -0.091 0.000 2.343 99 V HA -0.036 4.083 4.120 -0.002 0.000 0.247 99 V C 2.904 178.805 176.094 -0.323 0.000 1.051 99 V CA 1.764 63.883 62.300 -0.303 0.000 1.036 99 V CB -1.732 29.874 31.823 -0.362 0.000 0.654 99 V HN 0.564 nan 8.190 nan 0.000 0.451 100 G N -0.074 108.329 108.800 -0.662 0.000 2.442 100 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 100 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 100 G C 1.672 176.455 174.900 -0.195 0.000 1.141 100 G CA 1.014 45.681 45.100 -0.721 0.000 0.763 100 G HN 0.509 nan 8.290 nan 0.000 0.554 101 K N -0.038 120.276 120.400 -0.143 0.000 2.211 101 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 101 K C 1.284 177.922 176.600 0.063 0.000 1.050 101 K CA 1.023 57.300 56.287 -0.017 0.000 0.945 101 K CB -0.015 32.482 32.500 -0.004 0.000 0.732 101 K HN 0.308 nan 8.250 nan 0.000 0.451 102 N N -0.399 118.354 118.700 0.087 0.000 2.238 102 N HA 0.129 4.868 4.740 -0.002 0.000 0.222 102 N C -1.081 174.510 175.510 0.135 0.000 1.133 102 N CA -0.279 52.867 53.050 0.161 0.000 0.854 102 N CB 1.429 40.125 38.487 0.347 0.000 1.041 102 N HN 0.031 nan 8.380 nan 0.000 0.510 103 A N 0.161 123.082 122.820 0.169 0.000 2.371 103 A HA 0.493 4.812 4.320 -0.002 0.000 0.311 103 A C -1.202 176.577 177.584 0.325 0.000 1.068 103 A CA -0.833 51.376 52.037 0.286 0.000 0.744 103 A CB 1.335 20.611 19.000 0.462 0.000 1.239 103 A HN -0.009 nan 8.150 nan 0.000 0.435 104 D N 0.900 121.460 120.400 0.267 0.000 2.294 104 D HA 0.409 5.048 4.640 -0.002 0.000 0.250 104 D C -0.069 176.261 176.300 0.049 0.000 1.058 104 D CA -0.155 53.931 54.000 0.143 0.000 0.950 104 D CB 1.778 42.620 40.800 0.071 0.000 1.158 104 D HN 0.198 nan 8.370 nan 0.000 0.453 105 V N 1.948 121.737 119.914 -0.209 0.000 2.488 105 V HA 0.034 4.153 4.120 -0.002 0.000 0.277 105 V C 0.585 176.507 176.094 -0.287 0.000 1.046 105 V CA 0.116 62.160 62.300 -0.426 0.000 0.986 105 V CB 0.448 31.996 31.823 -0.457 0.000 0.989 105 V HN 0.494 nan 8.190 nan 0.000 0.475 106 F N 1.148 120.950 119.950 -0.247 0.000 2.694 106 F HA 0.362 4.889 4.527 -0.000 0.000 0.292 106 F C 1.195 176.920 175.800 -0.126 0.000 1.121 106 F CA 0.260 58.173 58.000 -0.145 0.000 1.352 106 F CB 0.754 39.690 39.000 -0.107 0.000 1.107 106 F HN 0.419 nan 8.300 nan 0.000 0.597 107 E N -0.566 119.631 120.200 -0.006 0.000 2.372 107 E HA 0.382 4.731 4.350 -0.002 0.000 0.279 107 E C -1.253 175.328 176.600 -0.032 0.000 0.946 107 E CA -0.257 56.130 56.400 -0.022 0.000 0.769 107 E CB 2.587 32.281 29.700 -0.011 0.000 1.230 107 E HN -0.206 nan 8.360 nan 0.000 0.442 108 T N 2.044 116.591 114.554 -0.013 0.000 2.971 108 T HA 0.582 4.931 4.350 -0.002 0.000 0.304 108 T C -0.595 174.134 174.700 0.048 0.000 1.038 108 T CA -0.577 61.541 62.100 0.030 0.000 1.007 108 T CB 0.911 69.779 68.868 0.001 0.000 1.055 108 T HN 0.211 nan 8.240 nan 0.000 0.451 109 L N 2.513 123.801 121.223 0.108 0.000 2.409 109 L HA 0.733 5.072 4.340 -0.002 0.000 0.272 109 L C -0.739 176.222 176.870 0.152 0.000 0.980 109 L CA -1.072 53.823 54.840 0.092 0.000 0.826 109 L CB 2.019 44.090 42.059 0.021 0.000 1.268 109 L HN 0.356 nan 8.230 nan 0.000 0.407 110 V N 1.852 121.832 119.914 0.109 0.000 2.513 110 V HA 0.921 5.040 4.120 -0.002 0.000 0.299 110 V C 0.356 176.552 176.094 0.170 0.000 1.035 110 V CA -0.267 62.111 62.300 0.131 0.000 0.889 110 V CB 1.681 33.552 31.823 0.080 0.000 0.988 110 V HN 0.895 nan 8.190 nan 0.000 0.440 111 G N 2.271 111.218 108.800 0.245 0.000 2.684 111 G HA2 0.660 4.619 3.960 -0.002 0.000 0.290 111 G HA3 0.660 4.619 3.960 -0.002 0.000 0.290 111 G C -2.039 173.135 174.900 0.456 0.000 1.425 111 G CA -0.580 44.714 45.100 0.322 0.000 0.822 111 G HN 0.679 nan 8.290 nan 0.000 0.482 112 V N -0.396 119.769 119.914 0.418 0.000 2.841 112 V HA 0.723 4.841 4.120 -0.002 0.000 0.310 112 V C 0.041 176.264 176.094 0.214 0.000 1.090 112 V CA -0.461 61.978 62.300 0.232 0.000 0.930 112 V CB 2.267 34.108 31.823 0.029 0.000 1.014 112 V HN 0.894 nan 8.190 nan 0.000 0.425 113 T N 6.441 121.020 114.554 0.041 0.000 2.919 113 T HA 0.431 4.780 4.350 -0.002 0.000 0.302 113 T C -0.363 174.338 174.700 0.003 0.000 1.031 113 T CA 0.019 62.117 62.100 -0.003 0.000 1.127 113 T CB 0.407 69.201 68.868 -0.123 0.000 0.952 113 T HN 0.705 nan 8.240 nan 0.000 0.540 114 K N 2.429 122.856 120.400 0.045 0.000 2.466 114 K HA 0.553 4.872 4.320 -0.002 0.000 0.260 114 K C -2.460 174.118 176.600 -0.037 0.000 1.011 114 K CA -1.946 54.304 56.287 -0.062 0.000 0.871 114 K CB 1.028 33.383 32.500 -0.242 0.000 1.404 114 K HN 0.319 nan 8.250 nan 0.000 0.450 115 P HA 0.103 nan 4.420 nan 0.000 0.274 115 P C -0.475 176.809 177.300 -0.026 0.000 1.260 115 P CA -0.384 62.698 63.100 -0.031 0.000 0.793 115 P CB 0.383 32.061 31.700 -0.037 0.000 1.048 116 L N 1.838 123.059 121.223 -0.002 0.000 2.499 116 L HA 0.006 4.345 4.340 -0.002 0.000 0.273 116 L C 1.612 178.453 176.870 -0.049 0.000 1.195 116 L CA 0.174 55.022 54.840 0.013 0.000 0.882 116 L CB -0.118 41.963 42.059 0.035 0.000 1.133 116 L HN 0.328 nan 8.230 nan 0.000 0.483 117 N N 1.464 120.100 118.700 -0.107 0.000 2.402 117 N HA -0.024 4.715 4.740 -0.002 0.000 0.174 117 N C 0.723 175.960 175.510 -0.456 0.000 1.027 117 N CA 1.017 53.856 53.050 -0.351 0.000 0.891 117 N CB 0.342 38.490 38.487 -0.566 0.000 1.016 117 N HN 0.539 nan 8.380 nan 0.000 0.439 118 Y N -0.082 120.254 120.300 0.060 0.000 2.817 118 Y HA 0.360 4.909 4.550 -0.002 0.000 0.257 118 Y C 0.743 176.668 175.900 0.042 0.000 1.055 118 Y CA -0.332 57.796 58.100 0.047 0.000 1.319 118 Y CB 0.333 38.824 38.460 0.052 0.000 1.481 118 Y HN -0.181 nan 8.280 nan 0.000 0.471 119 I N 2.674 123.381 120.570 0.229 0.000 2.293 119 I HA 0.140 4.309 4.170 -0.002 0.000 0.280 119 I C 0.457 176.633 176.117 0.098 0.000 1.075 119 I CA -0.175 61.212 61.300 0.145 0.000 1.702 119 I CB -2.079 36.005 38.000 0.139 0.000 1.477 119 I HN 0.113 nan 8.210 nan 0.000 0.733 120 S N 1.389 117.137 115.700 0.079 0.000 2.707 120 S HA 0.382 4.851 4.470 -0.002 0.000 0.276 120 S C 1.153 175.780 174.600 0.045 0.000 1.179 120 S CA -0.693 57.537 58.200 0.051 0.000 0.992 120 S CB 2.198 65.416 63.200 0.031 0.000 1.030 120 S HN 0.368 nan 8.310 nan 0.000 0.554 121 K N 0.213 120.634 120.400 0.034 0.000 2.063 121 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 121 K C 1.257 177.873 176.600 0.027 0.000 1.048 121 K CA 1.891 58.196 56.287 0.030 0.000 0.928 121 K CB -0.350 32.164 32.500 0.023 0.000 0.713 121 K HN 0.614 nan 8.250 nan 0.000 0.442 122 D N 0.155 120.569 120.400 0.024 0.000 2.097 122 D HA -0.119 4.520 4.640 -0.002 0.000 0.195 122 D C 1.617 177.934 176.300 0.028 0.000 0.989 122 D CA 1.337 55.350 54.000 0.021 0.000 0.827 122 D CB 0.165 40.974 40.800 0.015 0.000 0.966 122 D HN 0.201 nan 8.370 nan 0.000 0.456 123 K N -0.883 119.539 120.400 0.038 0.000 2.276 123 K HA 0.142 4.461 4.320 -0.002 0.000 0.198 123 K C 0.507 177.140 176.600 0.056 0.000 1.052 123 K CA 0.208 56.525 56.287 0.049 0.000 0.984 123 K CB 0.722 33.262 32.500 0.067 0.000 0.836 123 K HN -0.173 nan 8.250 nan 0.000 0.490 124 S N 0.955 116.690 115.700 0.058 0.000 2.486 124 S HA 0.202 4.671 4.470 -0.002 0.000 0.144 124 S C -2.297 172.332 174.600 0.050 0.000 1.542 124 S CA -1.235 56.999 58.200 0.057 0.000 1.262 124 S CB 0.626 63.871 63.200 0.076 0.000 1.462 124 S HN -0.057 nan 8.310 nan 0.000 0.381 125 P HA -0.036 nan 4.420 nan 0.000 0.216 125 P C 1.663 178.984 177.300 0.035 0.000 1.150 125 P CA 1.389 64.509 63.100 0.035 0.000 0.837 125 P CB -0.200 31.516 31.700 0.027 0.000 0.786 126 G N 0.667 109.487 108.800 0.033 0.000 2.453 126 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.215 126 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.215 126 G C 1.744 176.666 174.900 0.037 0.000 1.201 126 G CA 0.631 45.750 45.100 0.031 0.000 0.784 126 G HN 0.218 nan 8.290 nan 0.000 0.545 127 L N 0.715 121.965 121.223 0.045 0.000 2.046 127 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 127 L C 2.772 179.678 176.870 0.060 0.000 1.077 127 L CA 1.249 56.122 54.840 0.055 0.000 0.747 127 L CB -0.511 41.587 42.059 0.064 0.000 0.896 127 L HN 0.330 nan 8.230 nan 0.000 0.432 128 N N 0.604 119.340 118.700 0.060 0.000 2.137 128 N HA -0.226 4.513 4.740 -0.002 0.000 0.190 128 N C 1.753 177.294 175.510 0.052 0.000 1.017 128 N CA 1.614 54.700 53.050 0.060 0.000 0.859 128 N CB 0.168 38.688 38.487 0.055 0.000 1.002 128 N HN 0.348 nan 8.380 nan 0.000 0.428 129 A N 0.536 123.382 122.820 0.044 0.000 1.873 129 A HA 0.058 4.376 4.320 -0.002 0.000 0.215 129 A C 2.420 180.029 177.584 0.041 0.000 1.186 129 A CA 1.707 53.767 52.037 0.038 0.000 0.616 129 A CB -1.386 17.633 19.000 0.031 0.000 0.823 129 A HN 0.450 nan 8.150 nan 0.000 0.442 130 G N 0.140 108.965 108.800 0.042 0.000 2.469 130 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 130 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 130 G C 1.508 176.441 174.900 0.054 0.000 1.150 130 G CA 1.423 46.548 45.100 0.042 0.000 0.763 130 G HN 0.542 nan 8.290 nan 0.000 0.561 131 L N 1.826 123.087 121.223 0.063 0.000 1.943 131 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 131 L C 3.061 179.972 176.870 0.070 0.000 1.074 131 L CA 3.142 58.027 54.840 0.076 0.000 0.759 131 L CB -0.965 41.145 42.059 0.085 0.000 0.888 131 L HN 0.303 nan 8.230 nan 0.000 0.433 132 S N -1.325 114.411 115.700 0.060 0.000 2.474 132 S HA -0.068 4.401 4.470 -0.002 0.000 0.235 132 S C 1.312 175.943 174.600 0.051 0.000 0.997 132 S CA 0.610 58.843 58.200 0.055 0.000 0.949 132 S CB -1.038 62.189 63.200 0.046 0.000 0.766 132 S HN 0.660 nan 8.310 nan 0.000 0.517 133 S N 0.713 116.442 115.700 0.048 0.000 2.460 133 S HA 0.776 5.245 4.470 -0.002 0.000 0.211 133 S C -0.213 174.414 174.600 0.045 0.000 1.312 133 S CA -0.360 57.866 58.200 0.043 0.000 1.256 133 S CB 0.128 63.348 63.200 0.034 0.000 1.086 133 S HN 0.667 nan 8.310 nan 0.000 0.507 134 A N 0.948 123.802 122.820 0.058 0.000 2.475 134 A HA 0.881 5.200 4.320 -0.002 0.000 0.301 134 A C -0.383 177.250 177.584 0.082 0.000 1.059 134 A CA -0.716 51.358 52.037 0.062 0.000 0.710 134 A CB 1.969 21.012 19.000 0.070 0.000 1.288 134 A HN 0.586 nan 8.150 nan 0.000 0.408 135 T N 0.378 114.982 114.554 0.084 0.000 3.172 135 T HA 0.471 4.820 4.350 -0.002 0.000 0.320 135 T C -1.387 173.392 174.700 0.132 0.000 1.085 135 T CA -0.251 61.913 62.100 0.108 0.000 1.052 135 T CB 0.450 69.364 68.868 0.077 0.000 1.107 135 T HN 0.802 nan 8.240 nan 0.000 0.458 136 Y N 3.796 124.131 120.300 0.059 0.000 2.620 136 Y HA 0.483 5.032 4.550 -0.002 0.000 0.330 136 Y C 0.358 176.287 175.900 0.048 0.000 1.186 136 Y CA 0.823 58.961 58.100 0.063 0.000 1.467 136 Y CB 0.604 39.108 38.460 0.072 0.000 1.262 136 Y HN 0.629 nan 8.280 nan 0.000 0.550 137 S N 3.792 119.279 115.700 -0.355 0.000 2.500 137 S HA 0.757 5.226 4.470 -0.002 0.000 0.301 137 S C -0.161 174.253 174.600 -0.310 0.000 1.092 137 S CA 0.055 58.131 58.200 -0.206 0.000 1.030 137 S CB 1.186 64.291 63.200 -0.158 0.000 1.031 137 S HN 1.365 nan 8.310 nan 0.000 0.483 138 G N 4.060 112.836 108.800 -0.042 0.000 2.548 138 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.208 138 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.208 138 G C -2.913 172.076 174.900 0.149 0.000 1.308 138 G CA -0.854 44.252 45.100 0.010 0.000 0.924 138 G HN 0.638 nan 8.290 nan 0.000 0.540 139 P HA 0.427 nan 4.420 nan 0.000 0.263 139 P C 0.422 177.853 177.300 0.218 0.000 1.175 139 P CA 0.888 64.069 63.100 0.135 0.000 0.761 139 P CB 0.169 31.925 31.700 0.092 0.000 0.794 140 A N 6.056 128.949 122.820 0.122 0.000 2.546 140 A HA 0.241 4.560 4.320 -0.002 0.000 0.243 140 A C -1.672 175.929 177.584 0.028 0.000 1.063 140 A CA -0.882 51.185 52.037 0.052 0.000 0.757 140 A CB -1.154 17.840 19.000 -0.009 0.000 0.991 140 A HN 0.465 nan 8.150 nan 0.000 0.503 141 P HA 0.152 nan 4.420 nan 0.000 0.271 141 P C -0.031 177.210 177.300 -0.098 0.000 1.216 141 P CA 0.003 63.106 63.100 0.005 0.000 0.771 141 P CB 0.793 32.474 31.700 -0.031 0.000 0.864 142 R N 1.322 121.702 120.500 -0.199 0.000 2.282 142 R HA 0.135 4.474 4.340 -0.002 0.000 0.195 142 R C 0.016 175.998 176.300 -0.529 0.000 0.909 142 R CA 0.493 56.318 56.100 -0.457 0.000 1.039 142 R CB 0.121 29.998 30.300 -0.705 0.000 1.015 142 R HN 0.510 nan 8.270 nan 0.000 0.513 143 Y N -0.442 119.825 120.300 -0.055 0.000 2.393 143 Y HA 0.396 4.945 4.550 -0.002 0.000 0.341 143 Y C -0.261 175.565 175.900 -0.124 0.000 0.988 143 Y CA -1.167 56.886 58.100 -0.079 0.000 1.078 143 Y CB 1.961 40.357 38.460 -0.107 0.000 1.203 143 Y HN -0.341 nan 8.280 nan 0.000 0.453 144 V N 5.616 125.551 119.914 0.035 0.000 2.513 144 V HA 0.649 4.768 4.120 -0.002 0.000 0.299 144 V C -1.090 174.889 176.094 -0.191 0.000 1.035 144 V CA -0.695 61.508 62.300 -0.162 0.000 0.889 144 V CB 0.995 32.646 31.823 -0.286 0.000 0.988 144 V HN 0.601 nan 8.190 nan 0.000 0.440 145 I N 6.772 127.152 120.570 -0.317 0.000 2.545 145 I HA 0.588 4.757 4.170 -0.002 0.000 0.292 145 I C -0.543 175.456 176.117 -0.198 0.000 1.040 145 I CA -0.757 60.374 61.300 -0.281 0.000 1.068 145 I CB 1.600 39.345 38.000 -0.424 0.000 1.251 145 I HN 0.290 nan 8.210 nan 0.000 0.424 146 V N 6.721 126.506 119.914 -0.216 0.000 2.638 146 V HA 0.556 4.674 4.120 -0.002 0.000 0.306 146 V C -0.283 175.687 176.094 -0.206 0.000 1.052 146 V CA -0.412 61.751 62.300 -0.228 0.000 0.885 146 V CB 2.799 34.411 31.823 -0.353 0.000 0.999 146 V HN 0.524 nan 8.190 nan 0.000 0.424 147 I N 6.659 127.145 120.570 -0.139 0.000 2.503 147 I HA 0.367 4.536 4.170 -0.002 0.000 0.282 147 I C -2.704 173.356 176.117 -0.096 0.000 1.059 147 I CA -1.751 59.477 61.300 -0.119 0.000 1.081 147 I CB 2.790 40.738 38.000 -0.088 0.000 1.210 147 I HN 0.420 nan 8.210 nan 0.000 0.450 148 P HA 0.256 nan 4.420 nan 0.000 0.279 148 P C -0.763 176.569 177.300 0.053 0.000 1.239 148 P CA -0.271 62.812 63.100 -0.028 0.000 0.789 148 P CB 1.697 33.370 31.700 -0.044 0.000 0.933 149 V N 3.627 123.636 119.914 0.158 0.000 2.577 149 V HA 0.441 4.560 4.120 -0.002 0.000 0.303 149 V C 0.038 176.326 176.094 0.323 0.000 1.042 149 V CA -0.528 61.925 62.300 0.255 0.000 0.872 149 V CB 1.810 33.825 31.823 0.320 0.000 0.998 149 V HN 0.521 nan 8.190 nan 0.000 0.423 150 K N 4.356 124.919 120.400 0.271 0.000 2.345 150 K HA 0.661 4.980 4.320 -0.002 0.000 0.255 150 K C -0.853 175.929 176.600 0.302 0.000 0.934 150 K CA -0.745 55.698 56.287 0.260 0.000 0.801 150 K CB 1.832 34.436 32.500 0.174 0.000 1.137 150 K HN 0.632 nan 8.250 nan 0.000 0.424 151 K N 2.062 122.642 120.400 0.299 0.000 2.166 151 K HA 0.228 4.547 4.320 -0.002 0.000 0.245 151 K C -0.176 176.591 176.600 0.279 0.000 0.967 151 K CA -1.140 55.221 56.287 0.123 0.000 0.863 151 K CB 1.008 33.258 32.500 -0.416 0.000 1.107 151 K HN 0.750 nan 8.250 nan 0.000 0.436 152 N N 0.146 119.001 118.700 0.260 0.000 2.327 152 N HA 0.070 4.809 4.740 -0.002 0.000 0.257 152 N C 0.634 176.403 175.510 0.431 0.000 1.281 152 N CA -0.069 53.170 53.050 0.316 0.000 0.942 152 N CB 0.207 38.843 38.487 0.248 0.000 1.199 152 N HN 0.549 nan 8.380 nan 0.000 0.532 153 A N -0.645 122.387 122.820 0.353 0.000 2.019 153 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 153 A C 1.827 179.589 177.584 0.297 0.000 1.164 153 A CA 1.092 53.335 52.037 0.344 0.000 0.644 153 A CB -0.649 18.478 19.000 0.212 0.000 0.805 153 A HN 0.739 nan 8.150 nan 0.000 0.449 154 E N -0.949 119.412 120.200 0.269 0.000 2.107 154 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 154 E C 1.808 178.474 176.600 0.109 0.000 0.982 154 E CA 0.774 57.304 56.400 0.218 0.000 0.809 154 E CB -0.340 29.540 29.700 0.299 0.000 0.756 154 E HN 0.929 nan 8.360 nan 0.000 0.459 155 W N 0.599 121.819 121.300 -0.133 0.000 2.353 155 W HA -0.219 4.439 4.660 -0.003 0.000 0.319 155 W C 1.355 177.678 176.519 -0.326 0.000 1.207 155 W CA 1.101 58.091 57.345 -0.592 0.000 1.291 155 W CB -0.910 28.112 29.460 -0.729 0.000 1.159 155 W HN 0.083 nan 8.180 nan 0.000 0.478 156 W N 0.949 122.288 121.300 0.064 0.000 2.468 156 W HA -0.146 4.514 4.660 0.001 0.000 0.262 156 W C 1.811 178.263 176.519 -0.110 0.000 1.241 156 W CA 0.935 58.275 57.345 -0.009 0.000 1.232 156 W CB -0.689 28.869 29.460 0.163 0.000 1.124 156 W HN -0.049 nan 8.180 nan 0.000 0.597 157 N N -0.463 118.290 118.700 0.088 0.000 2.353 157 N HA 0.072 4.811 4.740 -0.002 0.000 0.185 157 N C 0.538 176.002 175.510 -0.077 0.000 1.098 157 N CA 0.290 53.358 53.050 0.029 0.000 0.872 157 N CB -0.067 38.457 38.487 0.062 0.000 0.970 157 N HN -0.048 nan 8.380 nan 0.000 0.467 158 M N 0.547 120.012 119.600 -0.225 0.000 2.250 158 M HA 0.039 4.518 4.480 -0.002 0.000 0.325 158 M C 0.650 176.803 176.300 -0.244 0.000 1.084 158 M CA -0.092 55.027 55.300 -0.301 0.000 1.161 158 M CB 0.572 32.833 32.600 -0.565 0.000 1.481 158 M HN 0.103 nan 8.290 nan 0.000 0.449 159 S N 1.864 117.454 115.700 -0.183 0.000 2.576 159 S HA 0.204 4.673 4.470 -0.002 0.000 0.276 159 S C -2.053 172.467 174.600 -0.134 0.000 1.339 159 S CA -1.256 56.874 58.200 -0.118 0.000 1.039 159 S CB 0.458 63.609 63.200 -0.081 0.000 0.902 159 S HN 0.458 nan 8.310 nan 0.000 0.516 160 P HA -0.060 nan 4.420 nan 0.000 0.223 160 P C 0.792 178.102 177.300 0.016 0.000 1.144 160 P CA 1.028 64.140 63.100 0.020 0.000 0.783 160 P CB 0.026 31.756 31.700 0.050 0.000 0.771 161 E N -0.027 120.155 120.200 -0.030 0.000 2.072 161 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 161 E C 1.947 178.494 176.600 -0.088 0.000 0.982 161 E CA 1.135 57.514 56.400 -0.035 0.000 0.803 161 E CB -0.571 29.110 29.700 -0.031 0.000 0.755 161 E HN 0.399 nan 8.360 nan 0.000 0.453 162 E N 0.217 120.328 120.200 -0.148 0.000 2.072 162 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 162 E C 2.135 178.538 176.600 -0.327 0.000 0.982 162 E CA 0.673 56.951 56.400 -0.204 0.000 0.803 162 E CB -0.014 29.553 29.700 -0.220 0.000 0.755 162 E HN 0.109 nan 8.360 nan 0.000 0.453 163 R N 0.439 120.648 120.500 -0.485 0.000 2.075 163 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 163 R C 2.466 178.416 176.300 -0.582 0.000 1.126 163 R CA 0.806 56.438 56.100 -0.779 0.000 0.963 163 R CB -0.431 29.300 30.300 -0.948 0.000 0.858 163 R HN 0.106 nan 8.270 nan 0.000 0.435 164 L N 2.044 123.067 121.223 -0.333 0.000 2.013 164 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 164 L C 2.245 179.031 176.870 -0.139 0.000 1.073 164 L CA 1.972 56.707 54.840 -0.174 0.000 0.753 164 L CB -0.534 41.570 42.059 0.074 0.000 0.890 164 L HN 0.058 nan 8.230 nan 0.000 0.432 165 K N -1.117 119.218 120.400 -0.108 0.000 2.103 165 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 165 K C 1.861 178.430 176.600 -0.051 0.000 1.048 165 K CA 1.576 57.826 56.287 -0.060 0.000 0.930 165 K CB -0.108 32.362 32.500 -0.049 0.000 0.716 165 K HN 0.346 nan 8.250 nan 0.000 0.444 166 E N 0.210 120.360 120.200 -0.083 0.000 2.152 166 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 166 E C 1.889 178.502 176.600 0.021 0.000 0.983 166 E CA 0.906 57.313 56.400 0.011 0.000 0.818 166 E CB -0.012 29.754 29.700 0.109 0.000 0.758 166 E HN 0.391 nan 8.360 nan 0.000 0.467 167 M N 0.072 119.621 119.600 -0.085 0.000 2.388 167 M HA 0.019 4.498 4.480 -0.002 0.000 0.265 167 M C 1.714 178.030 176.300 0.026 0.000 1.088 167 M CA 0.793 56.035 55.300 -0.096 0.000 1.134 167 M CB -0.510 31.877 32.600 -0.356 0.000 1.384 167 M HN 0.083 nan 8.290 nan 0.000 0.447 168 E N -0.083 120.126 120.200 0.015 0.000 2.153 168 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 168 E C 2.106 178.746 176.600 0.067 0.000 0.988 168 E CA 0.981 57.413 56.400 0.052 0.000 0.811 168 E CB 0.027 29.747 29.700 0.034 0.000 0.746 168 E HN 0.210 nan 8.360 nan 0.000 0.466 169 V N 0.653 120.604 119.914 0.060 0.000 2.427 169 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 169 V C 2.215 178.363 176.094 0.091 0.000 1.051 169 V CA 2.235 64.573 62.300 0.062 0.000 1.048 169 V CB -0.531 31.323 31.823 0.052 0.000 0.666 169 V HN 0.365 nan 8.190 nan 0.000 0.456 170 H N 0.398 119.474 119.070 0.009 0.000 2.321 170 H HA -0.160 4.396 4.556 -0.001 0.000 0.300 170 H C 2.314 177.662 175.328 0.033 0.000 1.087 170 H CA 2.183 58.240 56.048 0.015 0.000 1.319 170 H CB -0.071 29.691 29.762 -0.000 0.000 1.379 170 H HN 0.388 nan 8.280 nan 0.000 0.501 171 T N -0.544 114.152 114.554 0.237 0.000 2.867 171 T HA -0.140 4.209 4.350 -0.002 0.000 0.268 171 T C 1.878 176.625 174.700 0.078 0.000 1.057 171 T CA 1.514 63.714 62.100 0.167 0.000 1.136 171 T CB -0.393 68.572 68.868 0.162 0.000 0.874 171 T HN 0.450 nan 8.240 nan 0.000 0.466 172 T N 2.445 117.035 114.554 0.060 0.000 2.643 172 T HA -0.066 4.283 4.350 -0.002 0.000 0.264 172 T C -0.277 174.442 174.700 0.032 0.000 1.045 172 T CA 1.319 63.444 62.100 0.041 0.000 1.155 172 T CB -1.112 67.775 68.868 0.033 0.000 0.863 172 T HN 0.429 nan 8.240 nan 0.000 0.420 173 P HA 0.102 nan 4.420 nan 0.000 0.249 173 P C 1.124 178.485 177.300 0.102 0.000 1.229 173 P CA 0.872 63.998 63.100 0.043 0.000 0.788 173 P CB -0.220 31.500 31.700 0.033 0.000 1.072 174 T N -3.484 111.112 114.554 0.070 0.000 3.040 174 T HA 0.114 4.463 4.350 -0.002 0.000 0.252 174 T C 1.951 176.744 174.700 0.156 0.000 1.064 174 T CA -0.004 62.172 62.100 0.126 0.000 1.110 174 T CB -1.026 67.814 68.868 -0.046 0.000 0.921 174 T HN -0.051 nan 8.240 nan 0.000 0.480 175 L N 1.232 122.511 121.223 0.094 0.000 2.089 175 L HA -0.141 4.198 4.340 -0.002 0.000 0.213 175 L C 3.242 180.143 176.870 0.051 0.000 1.079 175 L CA 1.479 56.366 54.840 0.079 0.000 0.758 175 L CB -0.754 41.337 42.059 0.054 0.000 0.891 175 L HN 0.430 nan 8.230 nan 0.000 0.433 176 A N -0.943 121.875 122.820 -0.003 0.000 1.978 176 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 176 A C 1.808 179.285 177.584 -0.177 0.000 1.170 176 A CA 1.438 53.395 52.037 -0.133 0.000 0.636 176 A CB -0.704 18.139 19.000 -0.261 0.000 0.810 176 A HN 0.461 nan 8.150 nan 0.000 0.448 177 Y N -0.470 119.824 120.300 -0.010 0.000 2.490 177 Y HA 0.217 4.766 4.550 -0.002 0.000 0.281 177 Y C 1.658 177.586 175.900 0.046 0.000 1.174 177 Y CA 0.069 58.168 58.100 -0.002 0.000 1.295 177 Y CB -0.162 38.279 38.460 -0.031 0.000 1.062 177 Y HN 0.181 nan 8.280 nan 0.000 0.522 178 L N -0.300 121.023 121.223 0.168 0.000 2.456 178 L HA -0.124 4.215 4.340 -0.002 0.000 0.224 178 L C 2.042 178.977 176.870 0.108 0.000 1.148 178 L CA 0.652 55.591 54.840 0.166 0.000 0.825 178 L CB -0.345 41.798 42.059 0.140 0.000 0.937 178 L HN 0.260 nan 8.230 nan 0.000 0.450 179 V N -4.739 115.178 119.914 0.005 0.000 3.129 179 V HA 0.065 4.184 4.120 -0.002 0.000 0.259 179 V C 1.670 177.568 176.094 -0.326 0.000 1.116 179 V CA 1.113 63.335 62.300 -0.129 0.000 1.127 179 V CB -0.236 31.508 31.823 -0.132 0.000 0.742 179 V HN 0.344 nan 8.190 nan 0.000 0.474 180 N N -0.014 118.625 118.700 -0.102 0.000 2.463 180 N HA 0.242 4.981 4.740 -0.002 0.000 0.183 180 N C 0.019 175.662 175.510 0.222 0.000 1.064 180 N CA 0.737 53.765 53.050 -0.036 0.000 0.879 180 N CB 1.419 39.985 38.487 0.132 0.000 1.148 180 N HN 0.429 nan 8.380 nan 0.000 0.451 181 V N 1.567 121.694 119.914 0.355 0.000 2.623 181 V HA 0.363 4.482 4.120 -0.002 0.000 0.304 181 V C -0.481 175.884 176.094 0.452 0.000 1.054 181 V CA -1.002 61.559 62.300 0.435 0.000 0.882 181 V CB 2.381 34.439 31.823 0.392 0.000 1.002 181 V HN -0.079 nan 8.190 nan 0.000 0.424 182 K N 4.088 124.726 120.400 0.396 0.000 2.098 182 K HA 0.817 5.136 4.320 -0.002 0.000 0.261 182 K C -0.291 176.499 176.600 0.317 0.000 0.987 182 K CA -0.825 55.639 56.287 0.295 0.000 0.916 182 K CB 1.605 34.195 32.500 0.150 0.000 1.039 182 K HN 0.834 nan 8.250 nan 0.000 0.455 183 R N 0.522 121.166 120.500 0.240 0.000 2.698 183 R HA 0.512 4.851 4.340 -0.002 0.000 0.275 183 R C -1.483 174.847 176.300 0.050 0.000 1.001 183 R CA -1.191 54.975 56.100 0.110 0.000 0.896 183 R CB 1.754 32.212 30.300 0.262 0.000 1.218 183 R HN 0.483 nan 8.270 nan 0.000 0.462 184 K N 2.060 122.432 120.400 -0.047 0.000 2.498 184 K HA 0.444 4.763 4.320 -0.002 0.000 0.254 184 K C -1.896 174.640 176.600 -0.106 0.000 0.933 184 K CA -0.986 55.279 56.287 -0.036 0.000 0.806 184 K CB 2.158 34.671 32.500 0.021 0.000 1.301 184 K HN 0.545 nan 8.250 nan 0.000 0.432 185 L N 4.213 125.330 121.223 -0.176 0.000 2.313 185 L HA 0.520 4.859 4.340 -0.002 0.000 0.283 185 L C -1.873 174.829 176.870 -0.280 0.000 1.013 185 L CA -0.133 54.615 54.840 -0.153 0.000 0.816 185 L CB 0.851 42.839 42.059 -0.118 0.000 1.236 185 L HN 0.623 nan 8.230 nan 0.000 0.419 186 Y N 2.774 123.059 120.300 -0.025 0.000 2.509 186 Y HA 0.559 5.108 4.550 -0.002 0.000 0.341 186 Y C -0.490 175.381 175.900 -0.048 0.000 1.038 186 Y CA -0.462 57.668 58.100 0.051 0.000 1.089 186 Y CB 1.644 40.197 38.460 0.154 0.000 1.241 186 Y HN 0.584 nan 8.280 nan 0.000 0.468 187 H N -0.404 118.874 119.070 0.347 0.000 2.466 187 H HA 0.443 4.998 4.556 -0.002 0.000 0.338 187 H C -0.177 175.249 175.328 0.163 0.000 1.091 187 H CA -0.382 55.825 56.048 0.266 0.000 1.207 187 H CB 1.768 31.668 29.762 0.229 0.000 1.466 187 H HN 0.632 nan 8.280 nan 0.000 0.493 188 S N 0.692 116.468 115.700 0.126 0.000 2.728 188 S HA 0.034 4.503 4.470 -0.002 0.000 0.257 188 S C 0.095 174.695 174.600 -0.001 0.000 1.060 188 S CA -0.289 57.955 58.200 0.073 0.000 1.126 188 S CB 0.579 63.809 63.200 0.050 0.000 1.099 188 S HN 0.636 nan 8.310 nan 0.000 0.617 189 T N 2.514 117.023 114.554 -0.076 0.000 2.778 189 T HA 0.380 4.729 4.350 -0.002 0.000 0.282 189 T C 1.403 176.056 174.700 -0.078 0.000 0.983 189 T CA 1.119 63.145 62.100 -0.123 0.000 1.193 189 T CB 0.231 68.951 68.868 -0.247 0.000 0.938 189 T HN 0.579 nan 8.240 nan 0.000 0.523 190 G N 2.561 111.326 108.800 -0.058 0.000 2.268 190 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.240 190 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.240 190 G C 0.811 175.707 174.900 -0.005 0.000 1.010 190 G CA 0.240 45.319 45.100 -0.037 0.000 0.618 190 G HN 0.636 nan 8.290 nan 0.000 0.516 191 L N -0.392 120.841 121.223 0.017 0.000 2.354 191 L HA 0.449 4.788 4.340 -0.002 0.000 0.212 191 L C 0.980 177.866 176.870 0.027 0.000 1.091 191 L CA 1.049 55.911 54.840 0.038 0.000 0.828 191 L CB 0.137 42.251 42.059 0.092 0.000 0.973 191 L HN 0.308 nan 8.230 nan 0.000 0.461 192 D N -2.265 118.147 120.400 0.020 0.000 2.692 192 D HA 0.125 4.764 4.640 -0.002 0.000 0.303 192 D C -1.137 175.166 176.300 0.006 0.000 1.278 192 D CA -0.592 53.417 54.000 0.015 0.000 0.852 192 D CB 1.299 42.115 40.800 0.028 0.000 1.375 192 D HN -0.178 nan 8.370 nan 0.000 0.453 193 D N 0.772 121.176 120.400 0.006 0.000 2.885 193 D HA 0.190 4.829 4.640 -0.002 0.000 0.234 193 D C -0.448 175.861 176.300 0.015 0.000 1.129 193 D CA 0.676 54.681 54.000 0.008 0.000 0.991 193 D CB -0.032 40.773 40.800 0.008 0.000 1.137 193 D HN 0.124 nan 8.370 nan 0.000 0.459 194 T N -0.988 113.570 114.554 0.007 0.000 2.886 194 T HA 0.053 4.402 4.350 -0.002 0.000 0.330 194 T C 0.049 174.716 174.700 -0.055 0.000 1.488 194 T CA -0.627 61.479 62.100 0.010 0.000 1.054 194 T CB 1.781 70.660 68.868 0.018 0.000 1.348 194 T HN -0.244 nan 8.240 nan 0.000 0.489 195 D N 0.917 121.255 120.400 -0.103 0.000 2.162 195 D HA 0.222 4.861 4.640 -0.002 0.000 0.203 195 D C 0.126 175.860 176.300 -0.944 0.000 0.967 195 D CA 1.443 55.154 54.000 -0.482 0.000 0.840 195 D CB 0.164 40.738 40.800 -0.377 0.000 0.972 195 D HN 0.435 nan 8.370 nan 0.000 0.482 196 F N -0.833 119.199 119.950 0.138 0.000 2.626 196 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 196 F C -0.481 175.330 175.800 0.019 0.000 1.088 196 F CA -1.054 56.980 58.000 0.057 0.000 0.949 196 F CB 1.602 40.614 39.000 0.019 0.000 1.322 196 F HN -0.404 nan 8.300 nan 0.000 0.461 197 I N 1.478 122.168 120.570 0.199 0.000 2.410 197 I HA 0.442 4.611 4.170 -0.002 0.000 0.286 197 I C -0.497 175.661 176.117 0.069 0.000 1.009 197 I CA -0.569 60.744 61.300 0.021 0.000 1.111 197 I CB 2.047 39.953 38.000 -0.158 0.000 1.262 197 I HN 0.671 nan 8.210 nan 0.000 0.443 198 T N 2.373 116.909 114.554 -0.031 0.000 2.859 198 T HA 0.578 4.927 4.350 -0.002 0.000 0.281 198 T C -0.994 173.552 174.700 -0.257 0.000 1.005 198 T CA -0.719 61.313 62.100 -0.113 0.000 1.025 198 T CB 1.746 70.628 68.868 0.023 0.000 0.977 198 T HN 0.436 nan 8.240 nan 0.000 0.458 199 Y N 2.344 122.262 120.300 -0.637 0.000 2.406 199 Y HA 0.650 5.199 4.550 -0.002 0.000 0.340 199 Y C -2.172 173.275 175.900 -0.755 0.000 0.975 199 Y CA -1.812 56.045 58.100 -0.404 0.000 1.056 199 Y CB 1.420 39.926 38.460 0.076 0.000 1.210 199 Y HN 0.750 nan 8.280 nan 0.000 0.448 200 F N 3.156 122.739 119.950 -0.611 0.000 2.578 200 F HA 0.540 5.066 4.527 -0.002 0.000 0.311 200 F C -0.786 174.707 175.800 -0.513 0.000 1.094 200 F CA -0.947 56.828 58.000 -0.375 0.000 0.923 200 F CB 2.294 41.179 39.000 -0.192 0.000 1.230 200 F HN 0.369 nan 8.300 nan 0.000 0.450 201 E N 0.853 121.021 120.200 -0.053 0.000 2.224 201 E HA 0.608 4.957 4.350 -0.002 0.000 0.265 201 E C -0.973 175.672 176.600 0.074 0.000 0.878 201 E CA -0.799 55.572 56.400 -0.048 0.000 0.759 201 E CB 2.691 32.385 29.700 -0.009 0.000 1.164 201 E HN 0.556 nan 8.360 nan 0.000 0.414 202 T N 0.721 115.321 114.554 0.076 0.000 2.868 202 T HA 0.180 4.529 4.350 -0.002 0.000 0.306 202 T C -0.782 174.062 174.700 0.240 0.000 1.224 202 T CA -0.470 61.751 62.100 0.202 0.000 1.012 202 T CB 1.678 70.638 68.868 0.154 0.000 1.221 202 T HN 0.420 nan 8.240 nan 0.000 0.499 203 D N 0.560 121.130 120.400 0.284 0.000 2.379 203 D HA 0.204 4.843 4.640 -0.002 0.000 0.208 203 D C -0.263 176.204 176.300 0.278 0.000 1.065 203 D CA 0.044 54.211 54.000 0.278 0.000 0.848 203 D CB 0.442 41.362 40.800 0.199 0.000 0.949 203 D HN 0.382 nan 8.370 nan 0.000 0.509 204 D N 0.643 121.166 120.400 0.206 0.000 2.477 204 D HA 0.125 4.763 4.640 -0.002 0.000 0.239 204 D C 1.303 177.662 176.300 0.099 0.000 1.102 204 D CA -0.242 53.842 54.000 0.140 0.000 0.901 204 D CB 0.706 41.581 40.800 0.124 0.000 1.026 204 D HN 0.127 nan 8.370 nan 0.000 0.515 205 L N 1.444 122.665 121.223 -0.004 0.000 2.093 205 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 205 L C 2.263 179.139 176.870 0.010 0.000 1.085 205 L CA 0.966 55.767 54.840 -0.066 0.000 0.755 205 L CB -0.271 41.625 42.059 -0.273 0.000 0.904 205 L HN 0.297 nan 8.230 nan 0.000 0.435 206 T N -0.061 114.497 114.554 0.007 0.000 2.746 206 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 206 T C 2.057 176.778 174.700 0.035 0.000 1.039 206 T CA 1.309 63.415 62.100 0.010 0.000 1.142 206 T CB -0.213 68.663 68.868 0.013 0.000 0.866 206 T HN 0.449 nan 8.240 nan 0.000 0.444 207 A N 1.043 123.913 122.820 0.084 0.000 1.883 207 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 207 A C 2.018 179.620 177.584 0.029 0.000 1.186 207 A CA 1.523 53.652 52.037 0.154 0.000 0.624 207 A CB -1.090 18.043 19.000 0.222 0.000 0.822 207 A HN 0.480 nan 8.150 nan 0.000 0.444 208 F N 1.364 121.243 119.950 -0.118 0.000 2.171 208 F HA -0.194 4.331 4.527 -0.002 0.000 0.300 208 F C 2.192 177.812 175.800 -0.300 0.000 1.090 208 F CA 1.803 59.651 58.000 -0.253 0.000 1.293 208 F CB -0.275 38.586 39.000 -0.233 0.000 1.013 208 F HN 0.431 nan 8.300 nan 0.000 0.486 209 N N 0.219 118.845 118.700 -0.123 0.000 2.069 209 N HA -0.244 4.495 4.740 -0.002 0.000 0.191 209 N C 1.558 176.917 175.510 -0.252 0.000 1.031 209 N CA 1.551 54.495 53.050 -0.177 0.000 0.852 209 N CB -0.313 38.126 38.487 -0.081 0.000 1.018 209 N HN 0.295 nan 8.380 nan 0.000 0.423 210 N N 1.295 119.874 118.700 -0.201 0.000 2.166 210 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 210 N C 1.837 177.111 175.510 -0.393 0.000 1.019 210 N CA 0.510 53.455 53.050 -0.174 0.000 0.856 210 N CB -0.538 37.962 38.487 0.022 0.000 0.993 210 N HN 0.291 nan 8.380 nan 0.000 0.426 211 L N 1.083 121.809 121.223 -0.828 0.000 1.970 211 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 211 L C 2.119 178.543 176.870 -0.743 0.000 1.071 211 L CA 1.627 55.762 54.840 -1.175 0.000 0.751 211 L CB -0.661 40.534 42.059 -1.439 0.000 0.889 211 L HN 0.053 nan 8.230 nan 0.000 0.432 212 M N -1.084 118.063 119.600 -0.754 0.000 2.159 212 M HA -0.188 4.291 4.480 -0.002 0.000 0.263 212 M C 2.368 178.578 176.300 -0.149 0.000 1.063 212 M CA 1.632 56.636 55.300 -0.493 0.000 1.110 212 M CB -1.071 31.182 32.600 -0.578 0.000 1.374 212 M HN 0.331 nan 8.290 nan 0.000 0.411 213 L N -0.952 120.171 121.223 -0.166 0.000 2.046 213 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 213 L C 2.566 179.406 176.870 -0.051 0.000 1.077 213 L CA 0.894 55.698 54.840 -0.059 0.000 0.747 213 L CB -0.671 41.345 42.059 -0.071 0.000 0.896 213 L HN 0.229 nan 8.230 nan 0.000 0.432 214 S N -0.098 115.537 115.700 -0.107 0.000 2.368 214 S HA -0.192 4.277 4.470 -0.002 0.000 0.226 214 S C 1.810 176.373 174.600 -0.062 0.000 1.044 214 S CA 1.396 59.548 58.200 -0.080 0.000 1.062 214 S CB -0.254 62.877 63.200 -0.116 0.000 0.931 214 S HN 0.178 nan 8.310 nan 0.000 0.440 215 L N 1.075 122.259 121.223 -0.065 0.000 2.240 215 L HA 0.187 4.526 4.340 -0.002 0.000 0.211 215 L C 2.474 179.385 176.870 0.069 0.000 1.106 215 L CA 1.121 55.968 54.840 0.011 0.000 0.793 215 L CB -1.603 40.498 42.059 0.069 0.000 0.927 215 L HN 0.286 nan 8.230 nan 0.000 0.446 216 A N -1.108 121.773 122.820 0.102 0.000 1.972 216 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 216 A C 2.084 179.611 177.584 -0.096 0.000 1.169 216 A CA 1.300 53.325 52.037 -0.020 0.000 0.635 216 A CB -0.366 18.696 19.000 0.102 0.000 0.810 216 A HN 0.518 nan 8.150 nan 0.000 0.446 217 Q N -0.438 119.332 119.800 -0.050 0.000 2.403 217 Q HA 0.172 4.511 4.340 -0.002 0.000 0.203 217 Q C 0.311 176.279 176.000 -0.053 0.000 0.932 217 Q CA 0.296 56.067 55.803 -0.054 0.000 0.945 217 Q CB 0.145 28.862 28.738 -0.035 0.000 1.045 217 Q HN 0.671 nan 8.270 nan 0.000 0.511 218 V N -3.103 116.779 119.914 -0.052 0.000 2.975 218 V HA 0.295 4.414 4.120 -0.002 0.000 0.318 218 V C 0.997 177.060 176.094 -0.051 0.000 1.077 218 V CA -0.941 61.339 62.300 -0.033 0.000 1.000 218 V CB 1.838 33.660 31.823 -0.001 0.000 1.066 218 V HN -0.061 nan 8.190 nan 0.000 0.452 219 K N 0.492 120.887 120.400 -0.009 0.000 2.074 219 K HA -0.244 4.075 4.320 -0.002 0.000 0.209 219 K C 1.982 178.617 176.600 0.059 0.000 1.048 219 K CA 2.342 58.636 56.287 0.011 0.000 0.926 219 K CB -0.253 32.308 32.500 0.101 0.000 0.713 219 K HN 0.970 nan 8.250 nan 0.000 0.444 220 E N 0.635 120.905 120.200 0.116 0.000 2.169 220 E HA -0.315 4.034 4.350 -0.002 0.000 0.202 220 E C 1.758 178.206 176.600 -0.254 0.000 1.016 220 E CA 1.612 58.051 56.400 0.065 0.000 0.817 220 E CB -0.264 29.382 29.700 -0.090 0.000 0.736 220 E HN 0.472 nan 8.360 nan 0.000 0.462 221 N N 0.135 118.639 118.700 -0.327 0.000 2.289 221 N HA -0.165 4.574 4.740 -0.002 0.000 0.184 221 N C 1.555 176.749 175.510 -0.528 0.000 1.016 221 N CA 0.729 53.466 53.050 -0.522 0.000 0.872 221 N CB 0.043 38.273 38.487 -0.428 0.000 0.973 221 N HN 0.127 nan 8.380 nan 0.000 0.433 222 K N -0.471 119.629 120.400 -0.501 0.000 2.360 222 K HA -0.112 4.207 4.320 -0.002 0.000 0.201 222 K C 0.590 176.762 176.600 -0.713 0.000 1.046 222 K CA 0.963 56.868 56.287 -0.636 0.000 0.945 222 K CB 0.005 32.018 32.500 -0.811 0.000 0.750 222 K HN 0.272 nan 8.250 nan 0.000 0.464 223 F N -0.605 119.152 119.950 -0.321 0.000 2.695 223 F HA 0.104 4.630 4.527 -0.002 0.000 0.303 223 F C 0.590 176.239 175.800 -0.251 0.000 1.091 223 F CA -0.430 57.430 58.000 -0.233 0.000 1.300 223 F CB 0.105 38.998 39.000 -0.179 0.000 1.071 223 F HN -0.072 nan 8.300 nan 0.000 0.578 224 H N 0.901 119.900 119.070 -0.118 0.000 2.722 224 H HA 0.185 4.740 4.556 -0.002 0.000 0.328 224 H C 1.234 176.538 175.328 -0.041 0.000 1.067 224 H CA 0.181 56.158 56.048 -0.118 0.000 1.447 224 H CB 1.952 31.535 29.762 -0.298 0.000 1.469 224 H HN 0.108 nan 8.280 nan 0.000 0.544 225 V N 1.158 121.177 119.914 0.174 0.000 3.661 225 V HA 0.319 4.438 4.120 -0.002 0.000 0.271 225 V C 0.798 176.968 176.094 0.125 0.000 1.315 225 V CA 0.188 62.563 62.300 0.125 0.000 1.072 225 V CB 0.278 32.172 31.823 0.118 0.000 0.830 225 V HN 0.518 nan 8.190 nan 0.000 0.443 226 R N -0.703 119.891 120.500 0.157 0.000 2.564 226 R HA 0.415 4.754 4.340 -0.002 0.000 0.284 226 R C -2.479 173.934 176.300 0.189 0.000 1.031 226 R CA -0.511 55.674 56.100 0.142 0.000 0.904 226 R CB 2.122 32.487 30.300 0.109 0.000 1.199 226 R HN 0.312 nan 8.270 nan 0.000 0.443 227 W N 5.335 126.573 121.300 -0.104 0.000 1.504 227 W HA 0.423 5.082 4.660 -0.002 0.000 0.313 227 W C -0.458 175.990 176.519 -0.120 0.000 0.936 227 W CA 0.686 57.908 57.345 -0.204 0.000 1.471 227 W CB 0.722 29.978 29.460 -0.339 0.000 1.627 227 W HN 1.031 nan 8.180 nan 0.000 0.408 228 G N 0.465 109.247 108.800 -0.031 0.000 2.255 228 G HA2 0.233 4.192 3.960 -0.002 0.000 0.216 228 G HA3 0.233 4.192 3.960 -0.002 0.000 0.216 228 G C 0.123 175.001 174.900 -0.036 0.000 1.307 228 G CA -0.078 44.976 45.100 -0.078 0.000 1.162 228 G HN 0.839 nan 8.290 nan 0.000 0.494 229 S N 0.477 116.156 115.700 -0.035 0.000 3.527 229 S HA -0.087 4.382 4.470 -0.002 0.000 0.409 229 S C -1.999 172.582 174.600 -0.031 0.000 0.900 229 S CA 1.222 59.410 58.200 -0.020 0.000 1.320 229 S CB -1.480 61.726 63.200 0.009 0.000 0.915 229 S HN 1.027 nan 8.310 nan 0.000 0.575 230 P HA 0.453 nan 4.420 nan 0.000 0.293 230 P C -0.488 176.738 177.300 -0.123 0.000 1.291 230 P CA -0.504 62.546 63.100 -0.083 0.000 0.867 230 P CB 0.960 32.605 31.700 -0.092 0.000 1.074 231 T N 1.959 116.439 114.554 -0.124 0.000 2.738 231 T HA 0.257 4.606 4.350 -0.002 0.000 0.293 231 T C 0.159 174.754 174.700 -0.174 0.000 0.913 231 T CA 0.381 62.386 62.100 -0.159 0.000 1.103 231 T CB -0.621 68.155 68.868 -0.154 0.000 0.880 231 T HN 0.278 nan 8.240 nan 0.000 0.526 232 T N 5.114 119.531 114.554 -0.228 0.000 2.756 232 T HA 0.486 4.835 4.350 -0.002 0.000 0.290 232 T C -0.526 174.027 174.700 -0.244 0.000 0.985 232 T CA -0.690 61.247 62.100 -0.272 0.000 0.955 232 T CB 0.619 69.206 68.868 -0.469 0.000 0.930 232 T HN 0.375 nan 8.240 nan 0.000 0.451 233 L N 3.451 124.580 121.223 -0.157 0.000 2.349 233 L HA 0.911 5.250 4.340 -0.002 0.000 0.278 233 L C -0.102 176.774 176.870 0.010 0.000 0.996 233 L CA -0.033 54.740 54.840 -0.112 0.000 0.825 233 L CB 0.996 42.963 42.059 -0.153 0.000 1.243 233 L HN 0.692 nan 8.230 nan 0.000 0.412 234 G N 1.922 110.793 108.800 0.118 0.000 3.135 234 G HA2 0.598 4.557 3.960 -0.002 0.000 0.278 234 G HA3 0.598 4.557 3.960 -0.002 0.000 0.278 234 G C -1.325 173.729 174.900 0.257 0.000 1.302 234 G CA -0.511 44.728 45.100 0.233 0.000 0.880 234 G HN 0.555 nan 8.290 nan 0.000 0.574 235 T N 0.315 115.024 114.554 0.257 0.000 2.848 235 T HA 0.544 4.893 4.350 -0.002 0.000 0.285 235 T C -0.375 174.360 174.700 0.058 0.000 0.995 235 T CA -0.264 61.912 62.100 0.126 0.000 0.970 235 T CB 0.827 69.792 68.868 0.162 0.000 0.976 235 T HN 0.318 nan 8.240 nan 0.000 0.441 236 I N 5.783 126.257 120.570 -0.160 0.000 2.371 236 I HA 0.384 4.553 4.170 -0.002 0.000 0.290 236 I C 0.344 176.143 176.117 -0.529 0.000 1.028 236 I CA -0.338 60.879 61.300 -0.138 0.000 1.345 236 I CB 0.376 38.348 38.000 -0.047 0.000 1.407 236 I HN 0.553 nan 8.210 nan 0.000 0.501 237 H N 2.858 121.871 119.070 -0.095 0.000 2.990 237 H HA 0.267 4.822 4.556 -0.002 0.000 0.343 237 H C -0.516 174.711 175.328 -0.167 0.000 1.270 237 H CA -0.855 55.124 56.048 -0.114 0.000 1.118 237 H CB 1.866 31.568 29.762 -0.101 0.000 1.861 237 H HN 0.552 nan 8.280 nan 0.000 0.544 238 S N 0.839 116.545 115.700 0.011 0.000 2.573 238 S HA 0.048 4.517 4.470 -0.002 0.000 0.277 238 S C -1.885 172.658 174.600 -0.096 0.000 1.346 238 S CA -0.773 57.391 58.200 -0.060 0.000 1.034 238 S CB 1.338 64.517 63.200 -0.036 0.000 0.879 238 S HN 0.341 nan 8.310 nan 0.000 0.528 239 P HA -0.151 nan 4.420 nan 0.000 0.215 239 P C 1.431 178.662 177.300 -0.114 0.000 1.153 239 P CA 1.686 64.702 63.100 -0.140 0.000 0.853 239 P CB -0.094 31.559 31.700 -0.078 0.000 0.788 240 E N -0.720 119.439 120.200 -0.069 0.000 2.153 240 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 240 E C 1.301 177.850 176.600 -0.084 0.000 0.988 240 E CA 1.174 57.538 56.400 -0.058 0.000 0.811 240 E CB -0.976 28.706 29.700 -0.030 0.000 0.746 240 E HN 0.179 nan 8.360 nan 0.000 0.466 241 D N 0.912 121.258 120.400 -0.089 0.000 2.178 241 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 241 D C 2.110 178.290 176.300 -0.199 0.000 0.974 241 D CA 0.837 54.764 54.000 -0.122 0.000 0.841 241 D CB -0.041 40.704 40.800 -0.093 0.000 0.953 241 D HN 0.100 nan 8.370 nan 0.000 0.478 242 V N 1.436 121.228 119.914 -0.204 0.000 2.261 242 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 242 V C 2.403 178.351 176.094 -0.242 0.000 1.047 242 V CA 1.036 63.190 62.300 -0.243 0.000 1.015 242 V CB -0.292 31.374 31.823 -0.261 0.000 0.642 242 V HN 0.188 nan 8.190 nan 0.000 0.446 243 I N -0.145 120.283 120.570 -0.238 0.000 2.226 243 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 243 I C 2.403 178.473 176.117 -0.078 0.000 1.100 243 I CA 1.541 62.724 61.300 -0.195 0.000 1.374 243 I CB -1.361 36.550 38.000 -0.148 0.000 1.057 243 I HN 0.361 nan 8.210 nan 0.000 0.413 244 K N 0.887 121.243 120.400 -0.073 0.000 2.152 244 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 244 K C 2.111 178.689 176.600 -0.037 0.000 1.048 244 K CA 1.541 57.804 56.287 -0.041 0.000 0.933 244 K CB -0.064 32.405 32.500 -0.052 0.000 0.721 244 K HN 0.343 nan 8.250 nan 0.000 0.447 245 A N 0.736 123.508 122.820 -0.080 0.000 1.970 245 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 245 A C 1.916 179.503 177.584 0.006 0.000 1.170 245 A CA 0.710 52.709 52.037 -0.063 0.000 0.645 245 A CB -0.209 18.710 19.000 -0.135 0.000 0.816 245 A HN 0.146 nan 8.150 nan 0.000 0.447 246 L N -0.821 120.410 121.223 0.013 0.000 2.395 246 L HA -0.003 4.336 4.340 -0.002 0.000 0.218 246 L C 2.856 179.928 176.870 0.336 0.000 1.130 246 L CA 0.456 55.363 54.840 0.111 0.000 0.826 246 L CB -0.551 41.477 42.059 -0.051 0.000 0.941 246 L HN 0.394 nan 8.230 nan 0.000 0.451 247 A N 1.199 124.166 122.820 0.245 0.000 1.859 247 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 247 A C 0.918 178.573 177.584 0.117 0.000 1.209 247 A CA 2.007 54.176 52.037 0.220 0.000 0.639 247 A CB -0.941 18.114 19.000 0.091 0.000 0.835 247 A HN 0.544 nan 8.150 nan 0.000 0.450 248 D N 0.000 120.444 120.400 0.074 0.000 6.856 248 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 248 D CA 0.000 54.020 54.000 0.034 0.000 0.868 248 D CB 0.000 40.809 40.800 0.015 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683