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 1vbk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVVIVRYXX XXXKSRQTRS WFEKILMNNI REALVTEEVP YKEIFSRHGR DATA SEQUENCE IIVKTNSPKE AANVLVRVFG IVSISPAMEV EASLEKINRT ALLMFRKKAK DATA SEQUENCE EVGKERPKFR VTARRITKEF PLDSLEIQAK VGEYILNNEN CEVDLKNYDI DATA SEQUENCE EIGIEIMQGK AYIYTEKIKG WGGLPIGTEG RMIGILHDEL SALAIFLMMK DATA SEQUENCE RGVEVIPVYI GKDDKNLEKV RSLWNLLKRY SYGSKGFLVV AESFDRVLKL DATA SEQUENCE IRDFGVKGVI KGLRPXXXXX XVSEITEDFK MFPVPVYYPL IALPEEYIKS DATA SEQUENCE VKERLGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 N N -0.414 118.325 118.700 0.065 0.000 2.082 2 N HA 0.376 5.117 4.740 0.002 0.000 0.228 2 N C -0.735 174.822 175.510 0.078 0.000 1.341 2 N CA 0.018 53.107 53.050 0.066 0.000 0.873 2 N CB 0.956 39.481 38.487 0.065 0.000 1.137 2 N HN 0.543 nan 8.380 nan 0.000 0.505 3 V N -3.692 116.272 119.914 0.083 0.000 3.202 3 V HA 0.829 4.950 4.120 0.002 0.000 0.306 3 V C -1.426 174.678 176.094 0.016 0.000 1.283 3 V CA -0.993 61.343 62.300 0.060 0.000 1.065 3 V CB 2.119 34.014 31.823 0.121 0.000 1.079 3 V HN -0.256 nan 8.190 nan 0.000 0.448 4 V N 1.995 121.879 119.914 -0.050 0.000 2.569 4 V HA 0.519 4.640 4.120 0.002 0.000 0.301 4 V C -0.363 175.639 176.094 -0.153 0.000 1.044 4 V CA -0.291 61.959 62.300 -0.085 0.000 0.874 4 V CB 1.551 33.323 31.823 -0.084 0.000 1.002 4 V HN 0.794 nan 8.190 nan 0.000 0.424 5 I N 4.920 125.377 120.570 -0.188 0.000 2.371 5 I HA 0.369 4.540 4.170 0.002 0.000 0.290 5 I C -0.362 175.647 176.117 -0.180 0.000 1.028 5 I CA -0.452 60.700 61.300 -0.247 0.000 1.345 5 I CB 1.540 39.345 38.000 -0.325 0.000 1.407 5 I HN 0.259 nan 8.210 nan 0.000 0.501 6 V N 7.561 127.401 119.914 -0.124 0.000 2.357 6 V HA 0.419 4.540 4.120 0.002 0.000 0.284 6 V C 0.075 176.193 176.094 0.041 0.000 1.018 6 V CA -0.673 61.613 62.300 -0.022 0.000 0.841 6 V CB 1.328 33.161 31.823 0.018 0.000 0.991 6 V HN 0.677 nan 8.190 nan 0.000 0.437 7 R N 4.565 125.071 120.500 0.010 0.000 2.460 7 R HA 0.731 5.072 4.340 0.002 0.000 0.303 7 R C -1.166 175.172 176.300 0.063 0.000 0.968 7 R CA -0.544 55.505 56.100 -0.085 0.000 0.889 7 R CB 1.933 32.160 30.300 -0.121 0.000 1.123 7 R HN 0.786 nan 8.270 nan 0.000 0.455 15 S N 0.126 115.877 115.700 0.085 0.000 2.549 15 S HA 0.462 4.933 4.470 0.002 0.000 0.297 15 S C 0.395 175.051 174.600 0.094 0.000 1.115 15 S CA -0.641 57.638 58.200 0.132 0.000 1.059 15 S CB 0.903 64.273 63.200 0.282 0.000 1.046 15 S HN 0.777 nan 8.310 nan 0.000 0.506 16 R N 1.982 122.529 120.500 0.078 0.000 2.297 16 R HA 0.216 4.557 4.340 0.002 0.000 0.197 16 R C 0.300 176.645 176.300 0.076 0.000 0.943 16 R CA -0.026 56.108 56.100 0.055 0.000 1.038 16 R CB -0.103 30.212 30.300 0.026 0.000 0.957 16 R HN 0.440 nan 8.270 nan 0.000 0.484 17 Q N 2.200 122.075 119.800 0.125 0.000 2.259 17 Q HA 0.136 4.476 4.340 0.002 0.000 0.246 17 Q C -0.365 175.758 176.000 0.205 0.000 0.920 17 Q CA -0.192 55.714 55.803 0.171 0.000 0.895 17 Q CB 1.641 30.516 28.738 0.228 0.000 1.220 17 Q HN 0.307 nan 8.270 nan 0.000 0.439 18 T N -0.714 113.986 114.554 0.244 0.000 2.766 18 T HA 0.140 4.491 4.350 0.002 0.000 0.295 18 T C 1.028 175.851 174.700 0.204 0.000 1.024 18 T CA -0.218 62.005 62.100 0.204 0.000 1.018 18 T CB 0.701 69.709 68.868 0.234 0.000 1.002 18 T HN 0.776 nan 8.240 nan 0.000 0.532 19 R N 0.420 120.987 120.500 0.113 0.000 2.073 19 R HA -0.137 4.204 4.340 0.002 0.000 0.234 19 R C 2.614 178.976 176.300 0.104 0.000 1.134 19 R CA 2.077 58.224 56.100 0.078 0.000 0.952 19 R CB -0.826 29.490 30.300 0.026 0.000 0.850 19 R HN 0.874 nan 8.270 nan 0.000 0.433 20 S N -0.661 115.055 115.700 0.027 0.000 2.368 20 S HA -0.169 4.302 4.470 0.002 0.000 0.225 20 S C 1.825 176.338 174.600 -0.146 0.000 1.030 20 S CA 1.097 59.233 58.200 -0.106 0.000 0.999 20 S CB -0.800 62.254 63.200 -0.243 0.000 0.844 20 S HN 0.573 nan 8.310 nan 0.000 0.459 21 W N 0.725 122.070 121.300 0.076 0.000 2.436 21 W HA 0.145 4.805 4.660 0.001 0.000 0.284 21 W C 2.140 178.700 176.519 0.069 0.000 1.225 21 W CA 0.115 57.494 57.345 0.057 0.000 1.271 21 W CB -0.484 29.003 29.460 0.045 0.000 1.114 21 W HN 0.326 nan 8.180 nan 0.000 0.559 22 F N 1.815 121.858 119.950 0.155 0.000 2.095 22 F HA -0.234 4.294 4.527 0.001 0.000 0.298 22 F C 2.031 177.787 175.800 -0.074 0.000 1.104 22 F CA 2.182 60.208 58.000 0.043 0.000 1.232 22 F CB -0.591 38.423 39.000 0.023 0.000 0.987 22 F HN -0.104 nan 8.300 nan 0.000 0.475 23 E N 0.074 120.416 120.200 0.237 0.000 2.072 23 E HA -0.198 4.153 4.350 0.002 0.000 0.191 23 E C 2.163 178.725 176.600 -0.064 0.000 0.985 23 E CA 1.331 57.733 56.400 0.003 0.000 0.801 23 E CB -0.170 29.533 29.700 0.006 0.000 0.750 23 E HN 0.432 nan 8.360 nan 0.000 0.452 24 K N 0.559 120.937 120.400 -0.036 0.000 2.057 24 K HA -0.114 4.206 4.320 0.002 0.000 0.207 24 K C 2.145 178.751 176.600 0.011 0.000 1.049 24 K CA 1.064 57.331 56.287 -0.034 0.000 0.931 24 K CB -0.095 32.350 32.500 -0.092 0.000 0.714 24 K HN 0.118 nan 8.250 nan 0.000 0.440 25 I N 0.767 121.360 120.570 0.039 0.000 2.252 25 I HA -0.252 3.919 4.170 0.002 0.000 0.245 25 I C 2.276 178.324 176.117 -0.115 0.000 1.102 25 I CA 0.578 61.872 61.300 -0.010 0.000 1.385 25 I CB -0.158 37.828 38.000 -0.024 0.000 1.064 25 I HN 0.111 nan 8.210 nan 0.000 0.414 26 L N 0.487 121.576 121.223 -0.223 0.000 2.046 26 L HA -0.179 4.162 4.340 0.002 0.000 0.208 26 L C 2.386 179.155 176.870 -0.167 0.000 1.077 26 L CA 1.869 56.556 54.840 -0.256 0.000 0.747 26 L CB -0.458 41.367 42.059 -0.389 0.000 0.896 26 L HN 0.157 nan 8.230 nan 0.000 0.432 27 M N -0.812 118.704 119.600 -0.140 0.000 2.175 27 M HA -0.195 4.286 4.480 0.002 0.000 0.264 27 M C 2.045 178.282 176.300 -0.106 0.000 1.063 27 M CA 1.899 57.125 55.300 -0.122 0.000 1.119 27 M CB -0.591 31.956 32.600 -0.088 0.000 1.377 27 M HN 0.473 nan 8.290 nan 0.000 0.415 28 N N 0.829 119.490 118.700 -0.066 0.000 2.120 28 N HA -0.173 4.568 4.740 0.002 0.000 0.188 28 N C 1.290 176.772 175.510 -0.048 0.000 1.024 28 N CA 1.691 54.719 53.050 -0.035 0.000 0.852 28 N CB -0.012 38.477 38.487 0.003 0.000 1.003 28 N HN 0.205 nan 8.380 nan 0.000 0.424 29 N N 0.260 118.926 118.700 -0.057 0.000 2.188 29 N HA -0.043 4.698 4.740 0.002 0.000 0.184 29 N C 1.645 177.100 175.510 -0.091 0.000 1.018 29 N CA 0.823 53.851 53.050 -0.036 0.000 0.858 29 N CB -0.227 38.242 38.487 -0.030 0.000 0.989 29 N HN 0.404 nan 8.380 nan 0.000 0.426 30 I N 0.786 121.270 120.570 -0.144 0.000 2.226 30 I HA -0.223 3.948 4.170 0.002 0.000 0.245 30 I C 2.603 178.559 176.117 -0.269 0.000 1.100 30 I CA 0.839 62.010 61.300 -0.214 0.000 1.374 30 I CB -0.164 37.705 38.000 -0.218 0.000 1.057 30 I HN 0.126 nan 8.210 nan 0.000 0.413 31 R N 1.303 121.657 120.500 -0.243 0.000 2.081 31 R HA -0.199 4.142 4.340 0.002 0.000 0.235 31 R C 2.067 178.296 176.300 -0.118 0.000 1.131 31 R CA 1.730 57.683 56.100 -0.245 0.000 0.960 31 R CB -0.141 30.079 30.300 -0.133 0.000 0.856 31 R HN 0.397 nan 8.270 nan 0.000 0.436 32 E N -0.138 120.016 120.200 -0.076 0.000 2.106 32 E HA -0.157 4.194 4.350 0.002 0.000 0.192 32 E C 1.953 178.493 176.600 -0.099 0.000 0.984 32 E CA 1.003 57.391 56.400 -0.019 0.000 0.806 32 E CB -0.056 29.674 29.700 0.049 0.000 0.750 32 E HN 0.490 nan 8.360 nan 0.000 0.458 33 A N 1.366 124.001 122.820 -0.308 0.000 1.877 33 A HA -0.151 4.170 4.320 0.002 0.000 0.216 33 A C 2.207 179.479 177.584 -0.519 0.000 1.186 33 A CA 1.012 52.527 52.037 -0.870 0.000 0.620 33 A CB -0.623 17.702 19.000 -1.125 0.000 0.822 33 A HN 0.116 nan 8.150 nan 0.000 0.443 34 L N -0.530 120.506 121.223 -0.312 0.000 2.056 34 L HA -0.146 4.195 4.340 0.002 0.000 0.207 34 L C 2.515 179.362 176.870 -0.039 0.000 1.078 34 L CA 1.026 55.773 54.840 -0.154 0.000 0.749 34 L CB -0.626 41.372 42.059 -0.101 0.000 0.901 34 L HN 0.242 nan 8.230 nan 0.000 0.433 35 V N -0.612 119.306 119.914 0.006 0.000 2.358 35 V HA -0.256 3.865 4.120 0.002 0.000 0.246 35 V C 2.555 178.656 176.094 0.011 0.000 1.047 35 V CA 2.284 64.612 62.300 0.047 0.000 1.035 35 V CB -0.707 31.160 31.823 0.073 0.000 0.658 35 V HN 0.458 nan 8.190 nan 0.000 0.452 36 T N -0.418 114.131 114.554 -0.008 0.000 2.788 36 T HA -0.132 4.219 4.350 0.002 0.000 0.268 36 T C 1.526 176.229 174.700 0.004 0.000 1.044 36 T CA 1.202 63.319 62.100 0.027 0.000 1.139 36 T CB -0.199 68.737 68.868 0.112 0.000 0.867 36 T HN 0.413 nan 8.240 nan 0.000 0.454 37 E N 0.910 121.076 120.200 -0.056 0.000 2.437 37 E HA 0.086 4.437 4.350 0.002 0.000 0.189 37 E C 0.165 176.743 176.600 -0.037 0.000 1.054 37 E CA 0.015 56.383 56.400 -0.054 0.000 0.874 37 E CB -0.166 29.466 29.700 -0.114 0.000 1.011 37 E HN 0.595 nan 8.360 nan 0.000 0.474 38 E N -0.236 119.952 120.200 -0.020 0.000 2.389 38 E HA -0.160 4.191 4.350 0.002 0.000 0.243 38 E C -0.708 175.888 176.600 -0.007 0.000 1.154 38 E CA 0.213 56.608 56.400 -0.008 0.000 0.723 38 E CB -1.635 28.061 29.700 -0.008 0.000 1.261 38 E HN -0.038 nan 8.360 nan 0.000 0.390 39 V N 1.454 121.367 119.914 -0.001 0.000 2.370 39 V HA 0.355 4.476 4.120 0.002 0.000 0.283 39 V C -1.269 174.864 176.094 0.066 0.000 1.023 39 V CA -1.400 60.908 62.300 0.013 0.000 0.857 39 V CB 1.326 33.142 31.823 -0.012 0.000 0.985 39 V HN 0.077 nan 8.190 nan 0.000 0.443 40 P HA 0.428 nan 4.420 nan 0.000 0.277 40 P C -1.584 175.778 177.300 0.103 0.000 1.240 40 P CA -0.119 62.990 63.100 0.017 0.000 0.798 40 P CB 1.089 32.775 31.700 -0.024 0.000 0.979 41 Y N -1.257 119.029 120.300 -0.024 0.000 2.624 41 Y HA 0.494 5.045 4.550 0.001 0.000 0.334 41 Y C 0.256 176.153 175.900 -0.005 0.000 1.155 41 Y CA -0.977 57.110 58.100 -0.022 0.000 1.046 41 Y CB 0.548 38.984 38.460 -0.039 0.000 1.316 41 Y HN 0.014 nan 8.280 nan 0.000 0.457 42 K N 0.951 121.414 120.400 0.106 0.000 2.262 42 K HA 0.309 4.630 4.320 0.002 0.000 0.200 42 K C -0.599 176.110 176.600 0.181 0.000 1.058 42 K CA 0.794 57.104 56.287 0.039 0.000 0.974 42 K CB 0.478 33.018 32.500 0.066 0.000 0.910 42 K HN 0.933 nan 8.250 nan 0.000 0.484 43 E N -0.198 120.191 120.200 0.315 0.000 2.433 43 E HA 0.499 4.850 4.350 0.002 0.000 0.278 43 E C -1.027 175.675 176.600 0.170 0.000 0.976 43 E CA -0.575 56.009 56.400 0.307 0.000 0.793 43 E CB 2.776 32.679 29.700 0.339 0.000 1.311 43 E HN -0.102 nan 8.360 nan 0.000 0.460 44 I N 2.361 122.993 120.570 0.105 0.000 2.548 44 I HA 0.419 4.590 4.170 0.002 0.000 0.287 44 I C -1.362 174.772 176.117 0.028 0.000 1.103 44 I CA -0.726 60.506 61.300 -0.114 0.000 1.049 44 I CB 0.900 38.782 38.000 -0.196 0.000 1.232 44 I HN 0.444 nan 8.210 nan 0.000 0.429 45 F N 3.130 123.075 119.950 -0.008 0.000 2.645 45 F HA 0.721 5.250 4.527 0.003 0.000 0.310 45 F C -0.746 175.055 175.800 0.003 0.000 1.102 45 F CA -1.252 56.747 58.000 -0.002 0.000 0.952 45 F CB 1.636 40.645 39.000 0.014 0.000 1.326 45 F HN 0.208 nan 8.300 nan 0.000 0.456 46 S N 1.526 117.392 115.700 0.276 0.000 2.456 46 S HA 0.774 5.245 4.470 0.002 0.000 0.316 46 S C -0.922 173.805 174.600 0.211 0.000 1.089 46 S CA -0.519 57.801 58.200 0.199 0.000 1.101 46 S CB 0.450 63.726 63.200 0.125 0.000 0.995 46 S HN 0.771 nan 8.310 nan 0.000 0.468 47 R N 2.708 123.335 120.500 0.212 0.000 2.564 47 R HA 0.372 4.713 4.340 0.002 0.000 0.284 47 R C -0.753 175.614 176.300 0.112 0.000 1.031 47 R CA -0.811 55.354 56.100 0.109 0.000 0.904 47 R CB 0.989 31.418 30.300 0.215 0.000 1.199 47 R HN 0.830 nan 8.270 nan 0.000 0.443 48 H N 1.234 120.346 119.070 0.069 0.000 2.626 48 H HA -0.210 4.347 4.556 0.002 0.000 0.317 48 H C 0.958 176.285 175.328 -0.002 0.000 1.140 48 H CA 1.467 57.536 56.048 0.034 0.000 1.134 48 H CB -0.886 28.898 29.762 0.037 0.000 1.486 48 H HN 1.189 nan 8.280 nan 0.000 0.417 49 G N -0.028 108.805 108.800 0.056 0.000 2.176 49 G HA2 -0.333 3.628 3.960 0.002 0.000 0.253 49 G HA3 -0.333 3.628 3.960 0.002 0.000 0.253 49 G C 0.379 175.134 174.900 -0.241 0.000 0.979 49 G CA 0.610 45.676 45.100 -0.057 0.000 0.641 49 G HN 0.826 nan 8.290 nan 0.000 0.530 50 R N -0.498 119.973 120.500 -0.048 0.000 2.867 50 R HA 0.837 5.178 4.340 0.002 0.000 0.268 50 R C -1.003 175.388 176.300 0.151 0.000 1.014 50 R CA -1.186 54.878 56.100 -0.060 0.000 0.946 50 R CB 1.452 31.673 30.300 -0.132 0.000 1.208 50 R HN 0.226 nan 8.270 nan 0.000 0.477 51 I N 1.622 122.292 120.570 0.166 0.000 2.441 51 I HA 0.379 4.550 4.170 0.002 0.000 0.295 51 I C -0.309 175.693 176.117 -0.193 0.000 0.994 51 I CA -1.194 60.121 61.300 0.025 0.000 1.144 51 I CB 1.901 39.935 38.000 0.056 0.000 1.314 51 I HN 0.364 nan 8.210 nan 0.000 0.445 52 I N 6.772 127.081 120.570 -0.435 0.000 2.406 52 I HA 0.332 4.503 4.170 0.002 0.000 0.290 52 I C -0.347 175.406 176.117 -0.605 0.000 0.999 52 I CA -0.693 60.254 61.300 -0.589 0.000 1.124 52 I CB 1.798 39.300 38.000 -0.829 0.000 1.289 52 I HN 0.112 nan 8.210 nan 0.000 0.441 53 V N 7.024 126.730 119.914 -0.347 0.000 2.334 53 V HA 0.300 4.421 4.120 0.002 0.000 0.281 53 V C 0.340 176.360 176.094 -0.122 0.000 1.016 53 V CA -0.928 61.226 62.300 -0.243 0.000 0.832 53 V CB 1.326 33.031 31.823 -0.196 0.000 0.999 53 V HN 0.584 nan 8.190 nan 0.000 0.439 54 K N 2.984 123.355 120.400 -0.048 0.000 2.312 54 K HA 0.601 4.922 4.320 0.002 0.000 0.287 54 K C -0.070 176.586 176.600 0.093 0.000 1.062 54 K CA 0.004 56.324 56.287 0.055 0.000 0.934 54 K CB 1.345 33.919 32.500 0.123 0.000 1.027 54 K HN 0.737 nan 8.250 nan 0.000 0.478 55 T N 1.138 115.736 114.554 0.072 0.000 2.957 55 T HA 0.169 4.520 4.350 0.002 0.000 0.336 55 T C -0.529 174.200 174.700 0.049 0.000 1.462 55 T CA -0.817 61.328 62.100 0.075 0.000 1.073 55 T CB 0.889 69.806 68.868 0.081 0.000 1.319 55 T HN 0.486 nan 8.240 nan 0.000 0.485 56 N N 1.761 120.484 118.700 0.039 0.000 2.314 56 N HA 0.184 4.925 4.740 0.002 0.000 0.200 56 N C -0.078 175.445 175.510 0.022 0.000 1.135 56 N CA 0.091 53.158 53.050 0.029 0.000 0.835 56 N CB 0.580 39.079 38.487 0.021 0.000 0.989 56 N HN 0.415 nan 8.380 nan 0.000 0.478 57 S N 0.901 116.615 115.700 0.023 0.000 2.474 57 S HA 0.190 4.661 4.470 0.002 0.000 0.224 57 S C -1.640 172.966 174.600 0.010 0.000 1.209 57 S CA -0.833 57.376 58.200 0.014 0.000 1.212 57 S CB 1.502 64.708 63.200 0.011 0.000 1.137 57 S HN 0.198 nan 8.310 nan 0.000 0.446 58 P HA -0.163 nan 4.420 nan 0.000 0.215 58 P C 1.517 178.815 177.300 -0.003 0.000 1.153 58 P CA 1.069 64.173 63.100 0.005 0.000 0.853 58 P CB 0.303 32.014 31.700 0.018 0.000 0.788 59 K N 0.481 120.883 120.400 0.003 0.000 2.026 59 K HA -0.141 4.180 4.320 0.002 0.000 0.208 59 K C 2.028 178.622 176.600 -0.010 0.000 1.048 59 K CA 1.560 57.846 56.287 -0.001 0.000 0.929 59 K CB -0.576 31.927 32.500 0.004 0.000 0.713 59 K HN 0.011 nan 8.250 nan 0.000 0.439 60 E N 0.270 120.464 120.200 -0.011 0.000 2.077 60 E HA -0.085 4.266 4.350 0.002 0.000 0.193 60 E C 1.850 178.428 176.600 -0.036 0.000 0.989 60 E CA 1.337 57.725 56.400 -0.020 0.000 0.800 60 E CB -0.349 29.342 29.700 -0.016 0.000 0.746 60 E HN 0.341 nan 8.360 nan 0.000 0.452 61 A N 1.048 123.847 122.820 -0.035 0.000 1.877 61 A HA -0.094 4.227 4.320 0.002 0.000 0.216 61 A C 2.382 179.925 177.584 -0.068 0.000 1.186 61 A CA 1.966 53.968 52.037 -0.058 0.000 0.620 61 A CB -0.929 18.042 19.000 -0.049 0.000 0.822 61 A HN 0.285 nan 8.150 nan 0.000 0.443 62 A N 0.450 123.243 122.820 -0.047 0.000 1.883 62 A HA -0.234 4.087 4.320 0.002 0.000 0.217 62 A C 1.928 179.493 177.584 -0.031 0.000 1.186 62 A CA 1.880 53.894 52.037 -0.039 0.000 0.624 62 A CB -0.737 18.248 19.000 -0.025 0.000 0.822 62 A HN 0.556 nan 8.150 nan 0.000 0.444 63 N N 0.176 118.860 118.700 -0.027 0.000 2.094 63 N HA -0.144 4.597 4.740 0.002 0.000 0.191 63 N C 1.720 177.209 175.510 -0.035 0.000 1.023 63 N CA 1.710 54.749 53.050 -0.019 0.000 0.857 63 N CB -0.676 37.800 38.487 -0.018 0.000 1.013 63 N HN 0.288 nan 8.380 nan 0.000 0.426 64 V N 1.761 121.631 119.914 -0.074 0.000 2.307 64 V HA -0.121 4.000 4.120 0.002 0.000 0.245 64 V C 2.306 178.320 176.094 -0.133 0.000 1.045 64 V CA 1.065 63.287 62.300 -0.130 0.000 1.024 64 V CB -0.492 31.208 31.823 -0.205 0.000 0.651 64 V HN 0.248 nan 8.190 nan 0.000 0.449 65 L N -0.149 121.005 121.223 -0.115 0.000 2.353 65 L HA -0.115 4.226 4.340 0.002 0.000 0.220 65 L C 2.285 179.150 176.870 -0.009 0.000 1.133 65 L CA 0.611 55.397 54.840 -0.090 0.000 0.798 65 L CB -0.675 41.332 42.059 -0.086 0.000 0.922 65 L HN 0.232 nan 8.230 nan 0.000 0.445 66 V N -0.129 119.803 119.914 0.030 0.000 2.759 66 V HA -0.205 3.916 4.120 0.002 0.000 0.256 66 V C 2.225 178.459 176.094 0.234 0.000 1.080 66 V CA 1.498 63.875 62.300 0.128 0.000 1.101 66 V CB -0.622 31.279 31.823 0.130 0.000 0.698 66 V HN 0.471 nan 8.190 nan 0.000 0.477 67 R N -0.630 119.922 120.500 0.087 0.000 2.317 67 R HA 0.172 4.513 4.340 0.002 0.000 0.208 67 R C 0.048 176.220 176.300 -0.213 0.000 0.914 67 R CA -0.056 56.028 56.100 -0.028 0.000 1.060 67 R CB 0.446 30.563 30.300 -0.304 0.000 1.015 67 R HN 0.310 nan 8.270 nan 0.000 0.498 68 V N 2.816 122.670 119.914 -0.101 0.000 2.368 68 V HA 0.135 4.256 4.120 0.002 0.000 0.266 68 V C 0.012 176.056 176.094 -0.083 0.000 1.045 68 V CA -0.484 61.746 62.300 -0.117 0.000 0.899 68 V CB 0.182 31.976 31.823 -0.050 0.000 1.006 68 V HN -0.007 nan 8.190 nan 0.000 0.470 69 F N 3.182 123.168 119.950 0.060 0.000 2.553 69 F HA 0.503 5.031 4.527 0.001 0.000 0.356 69 F C 1.543 177.357 175.800 0.023 0.000 1.142 69 F CA 0.907 58.934 58.000 0.045 0.000 1.322 69 F CB 0.343 39.311 39.000 -0.054 0.000 1.126 69 F HN 0.712 nan 8.300 nan 0.000 0.599 70 G N 1.845 110.832 108.800 0.312 0.000 2.218 70 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 70 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 70 G C -0.044 175.050 174.900 0.323 0.000 0.994 70 G CA -0.358 44.890 45.100 0.246 0.000 0.637 70 G HN 0.523 nan 8.290 nan 0.000 0.505 71 I N 1.620 122.349 120.570 0.266 0.000 2.331 71 I HA 0.346 4.517 4.170 0.002 0.000 0.292 71 I C 1.702 177.954 176.117 0.225 0.000 0.998 71 I CA -0.776 60.671 61.300 0.245 0.000 1.267 71 I CB 1.725 39.822 38.000 0.162 0.000 1.386 71 I HN -0.089 nan 8.210 nan 0.000 0.476 72 V N 4.005 124.034 119.914 0.192 0.000 2.426 72 V HA -0.014 4.107 4.120 0.002 0.000 0.242 72 V C 0.790 176.931 176.094 0.078 0.000 1.036 72 V CA 1.107 63.484 62.300 0.129 0.000 1.044 72 V CB 0.084 31.963 31.823 0.095 0.000 0.688 72 V HN 0.882 nan 8.190 nan 0.000 0.462 73 S N -0.995 114.735 115.700 0.049 0.000 2.579 73 S HA 0.774 5.245 4.470 0.002 0.000 0.272 73 S C -1.213 173.375 174.600 -0.021 0.000 1.141 73 S CA -0.704 57.501 58.200 0.008 0.000 0.843 73 S CB 2.502 65.691 63.200 -0.018 0.000 1.122 73 S HN 0.110 nan 8.310 nan 0.000 0.468 74 I N 1.193 121.736 120.570 -0.045 0.000 2.533 74 I HA 0.517 4.688 4.170 0.002 0.000 0.290 74 I C -0.826 175.217 176.117 -0.123 0.000 1.056 74 I CA -0.552 60.703 61.300 -0.075 0.000 1.057 74 I CB 2.545 40.522 38.000 -0.038 0.000 1.240 74 I HN 0.644 nan 8.210 nan 0.000 0.423 75 S N 6.205 121.787 115.700 -0.196 0.000 2.774 75 S HA 0.442 4.913 4.470 0.002 0.000 0.297 75 S C -2.603 171.913 174.600 -0.141 0.000 1.143 75 S CA -1.143 56.908 58.200 -0.249 0.000 1.090 75 S CB 1.599 64.381 63.200 -0.695 0.000 1.019 75 S HN 0.268 nan 8.310 nan 0.000 0.482 76 P HA 0.466 nan 4.420 nan 0.000 0.268 76 P C -0.783 176.560 177.300 0.072 0.000 1.205 76 P CA 0.077 63.183 63.100 0.009 0.000 0.771 76 P CB 0.722 32.437 31.700 0.025 0.000 0.858 77 A N 2.917 125.795 122.820 0.096 0.000 2.581 77 A HA 0.737 5.058 4.320 0.002 0.000 0.290 77 A C -1.394 176.283 177.584 0.154 0.000 1.119 77 A CA -0.646 51.497 52.037 0.177 0.000 0.670 77 A CB 1.059 20.221 19.000 0.269 0.000 1.280 77 A HN 0.394 nan 8.150 nan 0.000 0.425 78 M N 1.411 121.102 119.600 0.153 0.000 2.205 78 M HA 0.379 4.860 4.480 0.002 0.000 0.344 78 M C -0.233 176.114 176.300 0.077 0.000 1.085 78 M CA -0.101 55.257 55.300 0.097 0.000 1.001 78 M CB 1.652 34.287 32.600 0.058 0.000 1.626 78 M HN 0.799 nan 8.290 nan 0.000 0.442 79 E N 3.776 124.002 120.200 0.042 0.000 2.156 79 E HA 0.598 4.949 4.350 0.002 0.000 0.279 79 E C -1.490 175.032 176.600 -0.129 0.000 0.965 79 E CA -0.713 55.613 56.400 -0.122 0.000 0.789 79 E CB 1.324 31.003 29.700 -0.035 0.000 1.098 79 E HN 0.581 nan 8.360 nan 0.000 0.397 80 V N 0.708 120.499 119.914 -0.205 0.000 3.159 80 V HA 0.459 4.580 4.120 0.002 0.000 0.308 80 V C -0.248 175.752 176.094 -0.158 0.000 1.190 80 V CA -1.201 61.017 62.300 -0.135 0.000 1.037 80 V CB 1.541 33.304 31.823 -0.101 0.000 1.060 80 V HN 0.844 nan 8.190 nan 0.000 0.437 81 E N 1.552 121.694 120.200 -0.097 0.000 2.452 81 E HA 0.344 4.695 4.350 0.002 0.000 0.261 81 E C 0.339 176.884 176.600 -0.092 0.000 0.987 81 E CA 0.153 56.507 56.400 -0.076 0.000 0.926 81 E CB 1.199 30.877 29.700 -0.036 0.000 0.934 81 E HN 1.233 nan 8.360 nan 0.000 0.452 82 A N 4.375 127.143 122.820 -0.088 0.000 2.906 82 A HA 0.219 4.540 4.320 0.002 0.000 0.289 82 A C -0.355 177.265 177.584 0.061 0.000 1.675 82 A CA 0.084 52.044 52.037 -0.127 0.000 1.372 82 A CB -0.496 18.402 19.000 -0.171 0.000 1.091 82 A HN 0.484 nan 8.150 nan 0.000 0.579 83 S N 1.639 117.368 115.700 0.049 0.000 2.536 83 S HA 0.455 4.926 4.470 0.002 0.000 0.287 83 S C 0.476 175.145 174.600 0.115 0.000 1.101 83 S CA -0.666 57.633 58.200 0.165 0.000 0.950 83 S CB 1.207 64.446 63.200 0.064 0.000 1.056 83 S HN 0.670 nan 8.310 nan 0.000 0.481 84 L N 1.788 123.140 121.223 0.215 0.000 2.081 84 L HA -0.058 4.283 4.340 0.002 0.000 0.212 84 L C 2.455 179.293 176.870 -0.053 0.000 1.080 84 L CA 2.669 57.576 54.840 0.113 0.000 0.754 84 L CB -0.959 41.163 42.059 0.105 0.000 0.893 84 L HN 1.035 nan 8.230 nan 0.000 0.433 85 E N -0.050 120.118 120.200 -0.054 0.000 2.038 85 E HA -0.249 4.102 4.350 0.002 0.000 0.195 85 E C 2.152 178.670 176.600 -0.137 0.000 1.000 85 E CA 1.958 58.291 56.400 -0.111 0.000 0.803 85 E CB -0.208 29.458 29.700 -0.057 0.000 0.750 85 E HN 0.517 nan 8.360 nan 0.000 0.448 86 K N -0.126 120.222 120.400 -0.087 0.000 2.148 86 K HA -0.026 4.295 4.320 0.002 0.000 0.204 86 K C 2.301 178.833 176.600 -0.112 0.000 1.050 86 K CA 1.314 57.550 56.287 -0.085 0.000 0.942 86 K CB -0.162 32.300 32.500 -0.063 0.000 0.724 86 K HN 0.246 nan 8.250 nan 0.000 0.446 87 I N 1.364 121.855 120.570 -0.130 0.000 2.252 87 I HA -0.286 3.885 4.170 0.002 0.000 0.245 87 I C 1.805 177.825 176.117 -0.162 0.000 1.102 87 I CA 1.341 62.553 61.300 -0.145 0.000 1.385 87 I CB -0.384 37.515 38.000 -0.168 0.000 1.064 87 I HN 0.258 nan 8.210 nan 0.000 0.414 88 N N 0.535 119.075 118.700 -0.266 0.000 2.058 88 N HA -0.165 4.576 4.740 0.002 0.000 0.191 88 N C 1.975 177.276 175.510 -0.348 0.000 1.037 88 N CA 1.062 53.818 53.050 -0.490 0.000 0.848 88 N CB -0.033 37.803 38.487 -1.084 0.000 1.021 88 N HN 0.254 nan 8.380 nan 0.000 0.422 89 R N 0.144 120.486 120.500 -0.264 0.000 2.081 89 R HA -0.059 4.282 4.340 0.002 0.000 0.235 89 R C 2.113 178.429 176.300 0.027 0.000 1.131 89 R CA 1.512 57.602 56.100 -0.018 0.000 0.960 89 R CB -0.553 29.736 30.300 -0.018 0.000 0.856 89 R HN 0.253 nan 8.270 nan 0.000 0.436 90 T N 0.904 115.446 114.554 -0.019 0.000 2.777 90 T HA -0.065 4.286 4.350 0.002 0.000 0.266 90 T C 1.981 176.695 174.700 0.024 0.000 1.040 90 T CA 1.244 63.345 62.100 0.001 0.000 1.141 90 T CB -0.175 68.679 68.868 -0.025 0.000 0.868 90 T HN 0.367 nan 8.240 nan 0.000 0.444 91 A N 1.337 124.163 122.820 0.009 0.000 1.933 91 A HA -0.009 4.311 4.320 0.002 0.000 0.218 91 A C 2.223 179.864 177.584 0.096 0.000 1.175 91 A CA 1.222 53.281 52.037 0.037 0.000 0.628 91 A CB -0.731 18.276 19.000 0.012 0.000 0.814 91 A HN 0.408 nan 8.150 nan 0.000 0.444 92 L N -0.920 120.374 121.223 0.118 0.000 2.093 92 L HA -0.040 4.301 4.340 0.002 0.000 0.208 92 L C 2.193 179.144 176.870 0.134 0.000 1.085 92 L CA 1.813 56.724 54.840 0.118 0.000 0.755 92 L CB -0.579 41.588 42.059 0.180 0.000 0.904 92 L HN 0.334 nan 8.230 nan 0.000 0.435 93 L N -1.016 120.271 121.223 0.106 0.000 2.046 93 L HA -0.186 4.155 4.340 0.002 0.000 0.208 93 L C 2.321 179.242 176.870 0.085 0.000 1.077 93 L CA 1.842 56.731 54.840 0.083 0.000 0.747 93 L CB -0.480 41.614 42.059 0.059 0.000 0.896 93 L HN 0.249 nan 8.230 nan 0.000 0.432 94 M N -1.641 118.012 119.600 0.088 0.000 2.132 94 M HA -0.185 4.296 4.480 0.002 0.000 0.263 94 M C 2.357 178.706 176.300 0.082 0.000 1.065 94 M CA 1.530 56.874 55.300 0.074 0.000 1.122 94 M CB -1.291 31.349 32.600 0.067 0.000 1.365 94 M HN 0.350 nan 8.290 nan 0.000 0.411 95 F N 1.391 121.322 119.950 -0.032 0.000 2.095 95 F HA -0.207 4.321 4.527 0.001 0.000 0.298 95 F C 2.452 178.216 175.800 -0.060 0.000 1.104 95 F CA 1.757 59.718 58.000 -0.066 0.000 1.232 95 F CB -0.259 38.660 39.000 -0.135 0.000 0.987 95 F HN 0.036 nan 8.300 nan 0.000 0.475 96 R N 0.310 120.932 120.500 0.204 0.000 2.096 96 R HA -0.134 4.207 4.340 0.002 0.000 0.235 96 R C 2.230 178.518 176.300 -0.020 0.000 1.127 96 R CA 1.680 57.837 56.100 0.095 0.000 0.968 96 R CB -0.267 30.099 30.300 0.110 0.000 0.861 96 R HN 0.305 nan 8.270 nan 0.000 0.440 97 K N 0.353 120.746 120.400 -0.012 0.000 2.026 97 K HA -0.175 4.146 4.320 0.002 0.000 0.208 97 K C 2.073 178.634 176.600 -0.065 0.000 1.048 97 K CA 1.292 57.565 56.287 -0.024 0.000 0.929 97 K CB -0.062 32.437 32.500 -0.001 0.000 0.713 97 K HN -0.111 nan 8.250 nan 0.000 0.439 98 K N 1.400 121.734 120.400 -0.109 0.000 2.057 98 K HA -0.066 4.255 4.320 0.002 0.000 0.206 98 K C 1.894 178.371 176.600 -0.205 0.000 1.050 98 K CA 1.496 57.697 56.287 -0.144 0.000 0.935 98 K CB -0.400 31.999 32.500 -0.169 0.000 0.715 98 K HN 0.120 nan 8.250 nan 0.000 0.439 99 A N 0.704 123.323 122.820 -0.336 0.000 1.940 99 A HA -0.200 4.121 4.320 0.002 0.000 0.219 99 A C 2.076 179.575 177.584 -0.142 0.000 1.176 99 A CA 2.120 53.968 52.037 -0.315 0.000 0.631 99 A CB -0.593 18.174 19.000 -0.389 0.000 0.814 99 A HN 0.357 nan 8.150 nan 0.000 0.446 100 K N 0.314 120.655 120.400 -0.099 0.000 2.057 100 K HA -0.142 4.179 4.320 0.002 0.000 0.207 100 K C 1.797 178.369 176.600 -0.047 0.000 1.049 100 K CA 2.002 58.258 56.287 -0.052 0.000 0.931 100 K CB -0.270 32.210 32.500 -0.034 0.000 0.714 100 K HN 0.654 nan 8.250 nan 0.000 0.440 101 E N -0.573 119.594 120.200 -0.055 0.000 2.107 101 E HA -0.108 4.242 4.350 0.002 0.000 0.191 101 E C 1.914 178.488 176.600 -0.042 0.000 0.982 101 E CA 1.137 57.513 56.400 -0.041 0.000 0.809 101 E CB 0.049 29.726 29.700 -0.037 0.000 0.756 101 E HN 0.037 nan 8.360 nan 0.000 0.459 102 V N 0.392 120.269 119.914 -0.061 0.000 2.343 102 V HA -0.139 3.982 4.120 0.002 0.000 0.247 102 V C 1.583 177.656 176.094 -0.035 0.000 1.051 102 V CA 1.541 63.811 62.300 -0.050 0.000 1.036 102 V CB -0.917 30.864 31.823 -0.071 0.000 0.654 102 V HN 0.587 nan 8.190 nan 0.000 0.451 103 G N 0.608 109.385 108.800 -0.037 0.000 2.225 103 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 103 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 103 G C -0.053 174.840 174.900 -0.013 0.000 1.060 103 G CA 0.432 45.518 45.100 -0.022 0.000 0.833 103 G HN 0.534 nan 8.290 nan 0.000 0.498 104 K N -0.345 120.047 120.400 -0.012 0.000 2.318 104 K HA 0.411 4.732 4.320 0.002 0.000 0.249 104 K C 1.333 177.940 176.600 0.012 0.000 0.942 104 K CA -0.458 55.831 56.287 0.004 0.000 0.808 104 K CB 1.440 33.947 32.500 0.012 0.000 1.189 104 K HN 0.199 nan 8.250 nan 0.000 0.428 105 E N 1.941 122.153 120.200 0.020 0.000 2.152 105 E HA -0.174 4.177 4.350 0.002 0.000 0.192 105 E C 0.363 176.990 176.600 0.044 0.000 0.983 105 E CA 1.151 57.567 56.400 0.026 0.000 0.818 105 E CB 0.272 29.985 29.700 0.021 0.000 0.758 105 E HN 0.390 nan 8.360 nan 0.000 0.467 106 R N 1.841 122.373 120.500 0.054 0.000 2.585 106 R HA 0.269 4.610 4.340 0.002 0.000 0.278 106 R C -2.594 173.771 176.300 0.108 0.000 1.663 106 R CA -1.729 54.420 56.100 0.083 0.000 1.592 106 R CB 1.112 31.454 30.300 0.070 0.000 1.200 106 R HN 0.003 nan 8.270 nan 0.000 0.611 107 P HA 0.086 nan 4.420 nan 0.000 0.271 107 P C -1.036 176.418 177.300 0.256 0.000 1.218 107 P CA -0.127 63.055 63.100 0.137 0.000 0.780 107 P CB 1.224 32.955 31.700 0.051 0.000 0.901 108 K N 2.072 122.618 120.400 0.243 0.000 2.174 108 K HA 0.534 4.855 4.320 0.002 0.000 0.275 108 K C 0.049 176.921 176.600 0.454 0.000 1.015 108 K CA -0.250 56.221 56.287 0.307 0.000 0.933 108 K CB 0.470 33.091 32.500 0.201 0.000 1.025 108 K HN 0.496 nan 8.250 nan 0.000 0.463 109 F N -0.315 119.754 119.950 0.197 0.000 2.745 109 F HA 0.646 5.174 4.527 0.001 0.000 0.316 109 F C -1.457 174.359 175.800 0.027 0.000 1.155 109 F CA -1.348 56.757 58.000 0.176 0.000 0.937 109 F CB 1.195 40.390 39.000 0.324 0.000 1.361 109 F HN 0.566 nan 8.300 nan 0.000 0.472 110 R N 0.768 121.081 120.500 -0.311 0.000 2.716 110 R HA 0.845 5.186 4.340 0.002 0.000 0.271 110 R C -2.546 173.638 176.300 -0.192 0.000 1.028 110 R CA -1.085 54.708 56.100 -0.511 0.000 0.883 110 R CB 1.863 31.828 30.300 -0.558 0.000 1.250 110 R HN 0.644 nan 8.270 nan 0.000 0.465 111 V N 0.897 120.709 119.914 -0.170 0.000 2.604 111 V HA 0.569 4.690 4.120 0.002 0.000 0.305 111 V C -0.690 175.340 176.094 -0.107 0.000 1.043 111 V CA -0.618 61.645 62.300 -0.062 0.000 0.888 111 V CB 2.126 33.957 31.823 0.013 0.000 0.995 111 V HN 0.881 nan 8.190 nan 0.000 0.429 112 T N 3.820 118.311 114.554 -0.104 0.000 2.864 112 T HA 0.737 5.088 4.350 0.002 0.000 0.299 112 T C -0.222 174.438 174.700 -0.067 0.000 1.011 112 T CA -0.281 61.770 62.100 -0.081 0.000 0.975 112 T CB 1.463 70.291 68.868 -0.068 0.000 0.962 112 T HN 0.954 nan 8.240 nan 0.000 0.448 113 A N 3.379 126.175 122.820 -0.040 0.000 2.355 113 A HA 0.929 5.250 4.320 0.002 0.000 0.324 113 A C -0.286 177.298 177.584 -0.000 0.000 1.117 113 A CA -0.945 51.074 52.037 -0.029 0.000 0.785 113 A CB 1.378 20.359 19.000 -0.032 0.000 1.254 113 A HN 0.753 nan 8.150 nan 0.000 0.453 114 R N 1.342 121.849 120.500 0.013 0.000 2.533 114 R HA 0.408 4.749 4.340 0.002 0.000 0.288 114 R C -1.225 175.087 176.300 0.020 0.000 1.039 114 R CA -0.512 55.602 56.100 0.024 0.000 0.909 114 R CB 1.312 31.635 30.300 0.039 0.000 1.195 114 R HN 0.816 nan 8.270 nan 0.000 0.438 115 R N 5.674 126.186 120.500 0.020 0.000 2.287 115 R HA 0.209 4.550 4.340 0.002 0.000 0.327 115 R C 1.178 177.479 176.300 0.000 0.000 1.109 115 R CA -0.529 55.581 56.100 0.018 0.000 1.013 115 R CB 0.626 30.954 30.300 0.046 0.000 1.126 115 R HN 0.554 nan 8.270 nan 0.000 0.503 116 I N 0.918 121.483 120.570 -0.010 0.000 2.127 116 I HA -0.168 4.003 4.170 0.002 0.000 0.241 116 I C 1.548 177.595 176.117 -0.117 0.000 1.075 116 I CA 1.627 62.900 61.300 -0.044 0.000 1.334 116 I CB -1.034 36.947 38.000 -0.033 0.000 1.040 116 I HN 0.455 nan 8.210 nan 0.000 0.405 117 T N -0.509 113.956 114.554 -0.148 0.000 2.925 117 T HA 0.392 4.743 4.350 0.002 0.000 0.285 117 T C 0.430 175.104 174.700 -0.044 0.000 1.021 117 T CA -0.834 61.166 62.100 -0.167 0.000 1.042 117 T CB 2.371 71.090 68.868 -0.249 0.000 1.037 117 T HN -0.002 nan 8.240 nan 0.000 0.481 118 K N 1.558 121.948 120.400 -0.017 0.000 2.570 118 K HA 0.092 4.413 4.320 0.002 0.000 0.210 118 K C 1.523 178.149 176.600 0.044 0.000 1.048 118 K CA -0.140 56.162 56.287 0.025 0.000 1.167 118 K CB 0.230 32.739 32.500 0.015 0.000 0.892 118 K HN 0.825 nan 8.250 nan 0.000 0.480 119 E N -0.001 120.232 120.200 0.056 0.000 2.285 119 E HA -0.096 4.255 4.350 0.002 0.000 0.194 119 E C 0.252 176.909 176.600 0.095 0.000 0.997 119 E CA -0.036 56.399 56.400 0.059 0.000 0.845 119 E CB -0.321 29.411 29.700 0.052 0.000 0.782 119 E HN 0.129 nan 8.360 nan 0.000 0.491 120 F N 4.734 124.671 119.950 -0.022 0.000 2.578 120 F HA 0.093 4.620 4.527 0.001 0.000 0.381 120 F C -1.234 174.554 175.800 -0.020 0.000 1.069 120 F CA -2.307 55.680 58.000 -0.022 0.000 1.231 120 F CB 0.854 39.840 39.000 -0.022 0.000 1.086 120 F HN -0.157 nan 8.300 nan 0.000 0.564 121 P HA -0.155 nan 4.420 nan 0.000 0.221 121 P C -0.149 176.956 177.300 -0.325 0.000 1.145 121 P CA 1.342 64.202 63.100 -0.401 0.000 0.795 121 P CB 0.232 31.678 31.700 -0.423 0.000 0.775 122 L N 0.720 121.698 121.223 -0.408 0.000 2.325 122 L HA 0.299 4.640 4.340 0.002 0.000 0.278 122 L C 0.572 177.506 176.870 0.106 0.000 1.023 122 L CA -1.260 53.526 54.840 -0.090 0.000 0.811 122 L CB 1.249 43.297 42.059 -0.018 0.000 1.249 122 L HN -0.122 nan 8.230 nan 0.000 0.431 123 D N 0.257 120.695 120.400 0.064 0.000 2.411 123 D HA 0.124 4.764 4.640 0.002 0.000 0.251 123 D C 0.859 177.210 176.300 0.084 0.000 1.201 123 D CA -0.588 53.457 54.000 0.074 0.000 0.996 123 D CB 0.719 41.539 40.800 0.034 0.000 1.101 123 D HN 0.346 nan 8.370 nan 0.000 0.504 124 S N -0.754 114.981 115.700 0.058 0.000 2.374 124 S HA -0.175 4.296 4.470 0.002 0.000 0.227 124 S C 1.654 176.269 174.600 0.025 0.000 1.037 124 S CA 0.947 59.170 58.200 0.038 0.000 1.024 124 S CB -0.488 62.725 63.200 0.021 0.000 0.861 124 S HN 0.537 nan 8.310 nan 0.000 0.456 125 L N 2.031 123.265 121.223 0.018 0.000 2.012 125 L HA -0.130 4.211 4.340 0.002 0.000 0.210 125 L C 2.090 178.969 176.870 0.014 0.000 1.073 125 L CA 1.844 56.688 54.840 0.008 0.000 0.748 125 L CB -0.717 41.344 42.059 0.003 0.000 0.891 125 L HN 0.283 nan 8.230 nan 0.000 0.431 126 E N -0.457 119.759 120.200 0.027 0.000 2.106 126 E HA -0.215 4.136 4.350 0.002 0.000 0.192 126 E C 2.280 178.910 176.600 0.051 0.000 0.984 126 E CA 1.588 58.007 56.400 0.032 0.000 0.806 126 E CB -0.246 29.471 29.700 0.029 0.000 0.750 126 E HN 0.570 nan 8.360 nan 0.000 0.458 127 I N 1.310 121.925 120.570 0.074 0.000 2.179 127 I HA -0.313 3.858 4.170 0.002 0.000 0.242 127 I C 2.485 178.621 176.117 0.033 0.000 1.088 127 I CA 1.344 62.691 61.300 0.078 0.000 1.357 127 I CB -0.291 37.752 38.000 0.072 0.000 1.051 127 I HN 0.107 nan 8.210 nan 0.000 0.409 128 Q N 0.597 120.406 119.800 0.015 0.000 2.084 128 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 128 Q C 2.445 178.451 176.000 0.009 0.000 0.978 128 Q CA 1.782 57.584 55.803 -0.001 0.000 0.844 128 Q CB -0.300 28.423 28.738 -0.025 0.000 0.898 128 Q HN 0.590 nan 8.270 nan 0.000 0.426 129 A N 1.466 124.292 122.820 0.010 0.000 1.873 129 A HA -0.184 4.137 4.320 0.002 0.000 0.215 129 A C 1.914 179.520 177.584 0.038 0.000 1.186 129 A CA 1.379 53.424 52.037 0.014 0.000 0.616 129 A CB -0.238 18.767 19.000 0.008 0.000 0.823 129 A HN 0.159 nan 8.150 nan 0.000 0.442 130 K N -0.442 119.984 120.400 0.042 0.000 2.097 130 K HA -0.034 4.287 4.320 0.002 0.000 0.205 130 K C 1.843 178.489 176.600 0.077 0.000 1.050 130 K CA 1.309 57.628 56.287 0.054 0.000 0.938 130 K CB -0.297 32.229 32.500 0.042 0.000 0.718 130 K HN 0.291 nan 8.250 nan 0.000 0.442 131 V N 0.823 120.776 119.914 0.064 0.000 2.358 131 V HA -0.150 3.971 4.120 0.002 0.000 0.246 131 V C 2.350 178.531 176.094 0.144 0.000 1.047 131 V CA 2.150 64.499 62.300 0.081 0.000 1.035 131 V CB -0.767 31.082 31.823 0.044 0.000 0.658 131 V HN 0.490 nan 8.190 nan 0.000 0.452 132 G N -0.679 108.210 108.800 0.148 0.000 2.418 132 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 132 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 132 G C 1.531 176.542 174.900 0.184 0.000 1.158 132 G CA 0.957 46.200 45.100 0.239 0.000 0.771 132 G HN 0.566 nan 8.290 nan 0.000 0.545 133 E N -0.805 119.465 120.200 0.116 0.000 2.077 133 E HA -0.197 4.153 4.350 0.002 0.000 0.193 133 E C 2.066 178.708 176.600 0.071 0.000 0.989 133 E CA 0.771 57.220 56.400 0.082 0.000 0.800 133 E CB -0.292 29.450 29.700 0.070 0.000 0.746 133 E HN 0.500 nan 8.360 nan 0.000 0.452 134 Y N 1.127 121.409 120.300 -0.029 0.000 2.145 134 Y HA -0.185 4.366 4.550 0.002 0.000 0.286 134 Y C 2.009 177.834 175.900 -0.126 0.000 1.145 134 Y CA 1.828 59.892 58.100 -0.061 0.000 1.148 134 Y CB -0.137 38.291 38.460 -0.052 0.000 0.981 134 Y HN 0.042 nan 8.280 nan 0.000 0.507 135 I N -0.562 119.934 120.570 -0.123 0.000 2.252 135 I HA -0.324 3.847 4.170 0.002 0.000 0.245 135 I C 2.260 178.120 176.117 -0.430 0.000 1.102 135 I CA 1.208 62.243 61.300 -0.441 0.000 1.385 135 I CB -0.450 37.106 38.000 -0.740 0.000 1.064 135 I HN 0.222 nan 8.210 nan 0.000 0.414 136 L N 0.413 121.513 121.223 -0.205 0.000 2.187 136 L HA -0.229 4.112 4.340 0.002 0.000 0.213 136 L C 1.785 178.574 176.870 -0.135 0.000 1.100 136 L CA 1.609 56.384 54.840 -0.108 0.000 0.765 136 L CB -0.651 41.427 42.059 0.031 0.000 0.904 136 L HN 0.361 nan 8.230 nan 0.000 0.437 137 N N -0.738 117.855 118.700 -0.178 0.000 2.463 137 N HA -0.048 4.692 4.740 0.002 0.000 0.181 137 N C 1.007 176.382 175.510 -0.224 0.000 1.078 137 N CA 0.180 53.123 53.050 -0.177 0.000 0.902 137 N CB 0.240 38.619 38.487 -0.180 0.000 0.970 137 N HN 0.355 nan 8.380 nan 0.000 0.451 138 N N -0.211 118.314 118.700 -0.292 0.000 2.166 138 N HA 0.113 4.854 4.740 0.002 0.000 0.213 138 N C -0.681 174.712 175.510 -0.197 0.000 1.222 138 N CA 0.432 53.323 53.050 -0.265 0.000 0.900 138 N CB 1.170 39.436 38.487 -0.367 0.000 1.055 138 N HN 0.122 nan 8.380 nan 0.000 0.515 139 E N 0.675 120.749 120.200 -0.209 0.000 2.390 139 E HA 0.180 4.530 4.350 0.002 0.000 0.277 139 E C -1.334 175.215 176.600 -0.085 0.000 0.939 139 E CA -0.616 55.705 56.400 -0.132 0.000 0.769 139 E CB 1.982 31.587 29.700 -0.157 0.000 1.251 139 E HN -0.084 nan 8.360 nan 0.000 0.450 140 N N 1.393 120.085 118.700 -0.012 0.000 2.401 140 N HA 0.241 4.982 4.740 0.002 0.000 0.255 140 N C -0.797 174.751 175.510 0.063 0.000 1.110 140 N CA 0.030 53.090 53.050 0.017 0.000 0.949 140 N CB -0.158 38.344 38.487 0.025 0.000 1.110 140 N HN 0.604 nan 8.380 nan 0.000 0.490 141 C N 1.425 120.772 119.300 0.078 0.000 3.253 141 C HA 0.823 5.284 4.460 0.002 0.000 0.362 141 C C -1.505 173.621 174.990 0.226 0.000 1.487 141 C CA -1.106 58.017 59.018 0.175 0.000 1.179 141 C CB 0.829 28.673 27.740 0.173 0.000 1.660 141 C HN 0.781 nan 8.230 nan 0.000 0.438 142 E N 0.116 120.532 120.200 0.359 0.000 2.363 142 E HA 0.598 4.949 4.350 0.002 0.000 0.281 142 E C -1.638 175.088 176.600 0.211 0.000 0.953 142 E CA -0.798 55.762 56.400 0.266 0.000 0.778 142 E CB 1.744 31.529 29.700 0.141 0.000 1.220 142 E HN 0.668 nan 8.360 nan 0.000 0.431 143 V N 2.134 122.025 119.914 -0.038 0.000 2.555 143 V HA 0.246 4.367 4.120 0.002 0.000 0.286 143 V C -0.292 175.718 176.094 -0.141 0.000 1.044 143 V CA 0.320 62.411 62.300 -0.350 0.000 1.026 143 V CB 0.984 32.591 31.823 -0.360 0.000 0.981 143 V HN 0.740 nan 8.190 nan 0.000 0.480 144 D N 3.930 124.256 120.400 -0.124 0.000 2.616 144 D HA 0.272 4.913 4.640 0.002 0.000 0.238 144 D C 0.398 176.729 176.300 0.051 0.000 1.354 144 D CA -0.449 53.556 54.000 0.008 0.000 0.970 144 D CB 1.853 42.706 40.800 0.089 0.000 1.369 144 D HN 0.341 nan 8.370 nan 0.000 0.585 145 L N 2.659 123.895 121.223 0.023 0.000 2.395 145 L HA 0.019 4.360 4.340 0.002 0.000 0.218 145 L C 2.056 179.044 176.870 0.196 0.000 1.130 145 L CA 0.636 55.502 54.840 0.045 0.000 0.826 145 L CB 0.100 42.153 42.059 -0.010 0.000 0.941 145 L HN 0.174 nan 8.230 nan 0.000 0.451 146 K N 0.306 120.805 120.400 0.164 0.000 2.108 146 K HA 0.079 4.400 4.320 0.002 0.000 0.204 146 K C 0.087 176.721 176.600 0.058 0.000 1.036 146 K CA 0.603 56.961 56.287 0.118 0.000 0.965 146 K CB 0.120 32.649 32.500 0.049 0.000 0.804 146 K HN 0.187 nan 8.250 nan 0.000 0.454 147 N N 0.523 119.246 118.700 0.039 0.000 2.442 147 N HA 0.255 4.996 4.740 0.002 0.000 0.274 147 N C -1.605 173.902 175.510 -0.004 0.000 1.002 147 N CA -0.707 52.274 53.050 -0.116 0.000 0.910 147 N CB 1.173 39.620 38.487 -0.067 0.000 1.244 147 N HN 0.118 nan 8.380 nan 0.000 0.492 148 Y N -1.285 119.032 120.300 0.029 0.000 2.524 148 Y HA 0.540 5.091 4.550 0.002 0.000 0.347 148 Y C -0.076 175.857 175.900 0.055 0.000 1.005 148 Y CA -1.108 57.025 58.100 0.054 0.000 1.025 148 Y CB 1.411 39.908 38.460 0.062 0.000 1.275 148 Y HN 0.256 nan 8.280 nan 0.000 0.460 149 D N 1.950 122.477 120.400 0.211 0.000 2.249 149 D HA 0.141 4.782 4.640 0.002 0.000 0.205 149 D C 0.090 176.480 176.300 0.151 0.000 0.962 149 D CA 1.356 55.424 54.000 0.114 0.000 0.860 149 D CB 0.901 41.740 40.800 0.065 0.000 0.955 149 D HN 0.484 nan 8.370 nan 0.000 0.505 150 I N 0.548 121.275 120.570 0.261 0.000 2.619 150 I HA 0.225 4.396 4.170 0.002 0.000 0.292 150 I C -0.579 175.704 176.117 0.277 0.000 1.100 150 I CA -0.737 60.680 61.300 0.196 0.000 1.043 150 I CB 3.016 41.005 38.000 -0.018 0.000 1.239 150 I HN -0.285 nan 8.210 nan 0.000 0.420 151 E N 6.635 126.944 120.200 0.182 0.000 2.216 151 E HA 0.397 4.748 4.350 0.002 0.000 0.260 151 E C -1.348 175.270 176.600 0.029 0.000 0.880 151 E CA -0.660 55.762 56.400 0.036 0.000 0.765 151 E CB 1.403 31.112 29.700 0.015 0.000 1.174 151 E HN 0.402 nan 8.360 nan 0.000 0.417 152 I N 4.342 124.935 120.570 0.038 0.000 2.291 152 I HA 0.274 4.445 4.170 0.002 0.000 0.292 152 I C 0.746 176.735 176.117 -0.213 0.000 1.064 152 I CA -0.023 61.256 61.300 -0.034 0.000 1.269 152 I CB 0.383 38.434 38.000 0.085 0.000 1.418 152 I HN 0.588 nan 8.210 nan 0.000 0.485 153 G N 7.428 115.907 108.800 -0.536 0.000 2.377 153 G HA2 0.713 4.674 3.960 0.002 0.000 0.299 153 G HA3 0.713 4.674 3.960 0.002 0.000 0.299 153 G C -0.521 173.892 174.900 -0.813 0.000 1.150 153 G CA -0.387 44.203 45.100 -0.851 0.000 0.847 153 G HN 0.518 nan 8.290 nan 0.000 0.501 154 I N 1.117 121.483 120.570 -0.339 0.000 2.534 154 I HA 0.302 4.473 4.170 0.002 0.000 0.288 154 I C -0.701 175.436 176.117 0.034 0.000 1.077 154 I CA -0.502 60.720 61.300 -0.131 0.000 1.051 154 I CB 2.607 40.534 38.000 -0.122 0.000 1.234 154 I HN 0.409 nan 8.210 nan 0.000 0.425 155 E N 6.693 126.993 120.200 0.166 0.000 2.199 155 E HA 0.589 4.940 4.350 0.002 0.000 0.265 155 E C -1.140 175.566 176.600 0.176 0.000 0.882 155 E CA -0.619 55.894 56.400 0.188 0.000 0.759 155 E CB 2.938 32.792 29.700 0.258 0.000 1.148 155 E HN 0.436 nan 8.360 nan 0.000 0.412 156 I N 3.793 124.401 120.570 0.063 0.000 2.378 156 I HA 0.438 4.609 4.170 0.002 0.000 0.291 156 I C -0.384 175.768 176.117 0.058 0.000 0.992 156 I CA -0.518 60.779 61.300 -0.004 0.000 1.154 156 I CB 1.252 39.155 38.000 -0.162 0.000 1.315 156 I HN 0.419 nan 8.210 nan 0.000 0.448 157 M N 6.288 125.958 119.600 0.117 0.000 2.238 157 M HA 0.270 4.751 4.480 0.002 0.000 0.278 157 M C -1.114 175.254 176.300 0.113 0.000 1.040 157 M CA -0.197 55.168 55.300 0.107 0.000 0.969 157 M CB 1.557 34.285 32.600 0.215 0.000 1.694 157 M HN 0.650 nan 8.290 nan 0.000 0.472 158 Q N 2.931 122.755 119.800 0.040 0.000 2.439 158 Q HA -0.207 4.134 4.340 0.002 0.000 0.325 158 Q C 0.711 176.742 176.000 0.052 0.000 1.372 158 Q CA 1.150 56.990 55.803 0.062 0.000 0.909 158 Q CB -2.001 26.808 28.738 0.117 0.000 1.167 158 Q HN 1.337 nan 8.270 nan 0.000 0.418 159 G N -0.805 108.016 108.800 0.036 0.000 2.155 159 G HA2 -0.315 3.645 3.960 0.002 0.000 0.257 159 G HA3 -0.315 3.645 3.960 0.002 0.000 0.257 159 G C -0.065 174.816 174.900 -0.032 0.000 0.983 159 G CA 0.721 45.835 45.100 0.023 0.000 0.676 159 G HN 0.205 nan 8.290 nan 0.000 0.528 160 K N -0.096 120.263 120.400 -0.068 0.000 2.318 160 K HA 0.813 5.134 4.320 0.002 0.000 0.249 160 K C -0.187 176.211 176.600 -0.336 0.000 0.942 160 K CA -0.042 56.111 56.287 -0.223 0.000 0.808 160 K CB 2.179 34.514 32.500 -0.274 0.000 1.189 160 K HN 0.703 nan 8.250 nan 0.000 0.428 161 A N 2.635 125.194 122.820 -0.435 0.000 2.331 161 A HA 0.654 4.975 4.320 0.002 0.000 0.320 161 A C -1.488 175.828 177.584 -0.447 0.000 1.138 161 A CA -0.604 51.222 52.037 -0.352 0.000 0.790 161 A CB 0.384 19.212 19.000 -0.287 0.000 1.206 161 A HN 0.590 nan 8.150 nan 0.000 0.470 162 Y N 2.191 122.503 120.300 0.020 0.000 2.334 162 Y HA 0.535 5.086 4.550 0.001 0.000 0.336 162 Y C -0.044 175.935 175.900 0.131 0.000 0.960 162 Y CA -0.386 57.769 58.100 0.091 0.000 1.164 162 Y CB 1.358 39.890 38.460 0.121 0.000 1.155 162 Y HN 0.490 nan 8.280 nan 0.000 0.478 163 I N 5.633 126.323 120.570 0.200 0.000 2.378 163 I HA 0.395 4.566 4.170 0.002 0.000 0.291 163 I C -0.948 175.273 176.117 0.174 0.000 0.992 163 I CA -1.006 60.342 61.300 0.079 0.000 1.154 163 I CB 0.930 38.928 38.000 -0.003 0.000 1.315 163 I HN 0.530 nan 8.210 nan 0.000 0.448 164 Y N 2.041 122.379 120.300 0.064 0.000 2.644 164 Y HA 0.651 5.202 4.550 0.001 0.000 0.338 164 Y C 0.361 176.295 175.900 0.056 0.000 1.119 164 Y CA -1.059 57.075 58.100 0.056 0.000 1.060 164 Y CB 1.204 39.695 38.460 0.051 0.000 1.294 164 Y HN 0.455 nan 8.280 nan 0.000 0.472 165 T N -3.370 111.310 114.554 0.210 0.000 3.058 165 T HA 0.361 4.712 4.350 0.002 0.000 0.278 165 T C -0.383 174.432 174.700 0.192 0.000 0.974 165 T CA -0.173 62.005 62.100 0.130 0.000 0.893 165 T CB 0.190 69.096 68.868 0.063 0.000 1.138 165 T HN 0.558 nan 8.240 nan 0.000 0.529 166 E N 1.388 121.744 120.200 0.259 0.000 2.238 166 E HA 0.587 4.938 4.350 0.002 0.000 0.267 166 E C -1.215 175.476 176.600 0.152 0.000 0.887 166 E CA -0.635 55.867 56.400 0.170 0.000 0.769 166 E CB 2.763 32.519 29.700 0.093 0.000 1.187 166 E HN 0.176 nan 8.360 nan 0.000 0.416 167 K N 2.729 123.189 120.400 0.099 0.000 2.752 167 K HA 0.362 4.683 4.320 0.002 0.000 0.199 167 K C -0.918 175.694 176.600 0.021 0.000 1.069 167 K CA -0.188 56.121 56.287 0.038 0.000 1.033 167 K CB 0.069 32.623 32.500 0.091 0.000 1.229 167 K HN 0.438 nan 8.250 nan 0.000 0.572 168 I N 2.920 123.489 120.570 -0.000 0.000 2.471 168 I HA 0.081 4.252 4.170 0.002 0.000 0.286 168 I C 0.500 176.617 176.117 0.001 0.000 1.079 168 I CA -0.302 61.000 61.300 0.003 0.000 1.398 168 I CB 0.823 38.824 38.000 0.002 0.000 1.403 168 I HN 0.370 nan 8.210 nan 0.000 0.530 169 K N 5.284 125.681 120.400 -0.004 0.000 2.379 169 K HA 0.311 4.632 4.320 0.002 0.000 0.284 169 K C 0.308 176.908 176.600 -0.000 0.000 1.044 169 K CA -0.202 56.079 56.287 -0.010 0.000 0.974 169 K CB 0.757 33.233 32.500 -0.041 0.000 0.962 169 K HN 0.815 nan 8.250 nan 0.000 0.474 170 G N 2.471 111.298 108.800 0.046 0.000 2.537 170 G HA2 0.063 4.024 3.960 0.002 0.000 0.297 170 G HA3 0.063 4.024 3.960 0.002 0.000 0.297 170 G C -0.370 174.618 174.900 0.148 0.000 1.310 170 G CA -0.704 44.471 45.100 0.125 0.000 1.027 170 G HN 0.922 nan 8.290 nan 0.000 0.505 171 W N 0.183 121.599 121.300 0.193 0.000 3.047 171 W HA 0.342 5.003 4.660 0.001 0.000 0.250 171 W C 1.770 178.462 176.519 0.288 0.000 1.314 171 W CA 0.950 58.466 57.345 0.284 0.000 1.540 171 W CB 0.065 29.787 29.460 0.438 0.000 1.127 171 W HN 1.131 nan 8.180 nan 0.000 0.679 172 G N 0.644 109.701 108.800 0.429 0.000 2.552 172 G HA2 0.098 4.059 3.960 0.002 0.000 0.265 172 G HA3 0.098 4.059 3.960 0.002 0.000 0.265 172 G C 0.627 175.748 174.900 0.368 0.000 1.234 172 G CA 0.201 45.502 45.100 0.334 0.000 0.944 172 G HN 1.189 nan 8.290 nan 0.000 0.568 173 G N -2.110 106.837 108.800 0.245 0.000 2.642 173 G HA2 0.204 4.165 3.960 0.002 0.000 0.231 173 G HA3 0.204 4.165 3.960 0.002 0.000 0.231 173 G C -0.177 174.817 174.900 0.156 0.000 1.338 173 G CA 0.287 45.464 45.100 0.128 0.000 0.883 173 G HN 1.671 nan 8.290 nan 0.000 0.570 174 L N 0.758 122.020 121.223 0.065 0.000 2.354 174 L HA 0.537 4.877 4.340 0.002 0.000 0.269 174 L C -2.269 174.591 176.870 -0.017 0.000 1.005 174 L CA -2.165 52.717 54.840 0.070 0.000 0.819 174 L CB 2.487 44.571 42.059 0.042 0.000 1.311 174 L HN 0.338 nan 8.230 nan 0.000 0.423 175 P HA 0.084 nan 4.420 nan 0.000 0.265 175 P C -0.386 176.851 177.300 -0.105 0.000 1.193 175 P CA 0.041 63.015 63.100 -0.210 0.000 0.765 175 P CB 0.348 31.733 31.700 -0.525 0.000 0.823 176 I N 2.519 123.081 120.570 -0.015 0.000 2.668 176 I HA 0.039 4.210 4.170 0.002 0.000 0.285 176 I C 1.656 177.750 176.117 -0.038 0.000 1.168 176 I CA 1.273 62.571 61.300 -0.002 0.000 1.424 176 I CB -0.521 37.506 38.000 0.046 0.000 1.377 176 I HN 0.745 nan 8.210 nan 0.000 0.560 177 G N 3.804 112.578 108.800 -0.045 0.000 2.195 177 G HA2 -0.302 3.659 3.960 0.002 0.000 0.224 177 G HA3 -0.302 3.659 3.960 0.002 0.000 0.224 177 G C 0.831 175.694 174.900 -0.061 0.000 0.990 177 G CA 0.376 45.448 45.100 -0.046 0.000 0.639 177 G HN 0.673 nan 8.290 nan 0.000 0.514 178 T N -1.883 112.628 114.554 -0.072 0.000 3.067 178 T HA 0.291 4.642 4.350 0.002 0.000 0.261 178 T C 1.159 175.832 174.700 -0.045 0.000 1.110 178 T CA 1.473 63.539 62.100 -0.057 0.000 1.113 178 T CB 0.253 69.082 68.868 -0.065 0.000 0.917 178 T HN 0.226 nan 8.240 nan 0.000 0.499 179 E N 1.263 121.427 120.200 -0.061 0.000 2.685 179 E HA 0.440 4.791 4.350 0.002 0.000 0.208 179 E C 1.016 177.569 176.600 -0.079 0.000 0.996 179 E CA 0.102 56.461 56.400 -0.068 0.000 1.054 179 E CB 0.421 30.071 29.700 -0.084 0.000 1.075 179 E HN 0.676 nan 8.360 nan 0.000 0.460 180 G N 2.062 110.821 108.800 -0.068 0.000 2.660 180 G HA2 -0.242 3.718 3.960 0.002 0.000 0.247 180 G HA3 -0.242 3.718 3.960 0.002 0.000 0.247 180 G C -0.585 174.282 174.900 -0.055 0.000 1.328 180 G CA -0.457 44.607 45.100 -0.060 0.000 0.884 180 G HN 0.253 nan 8.290 nan 0.000 0.531 181 R N -0.585 119.891 120.500 -0.041 0.000 2.561 181 R HA 0.787 5.128 4.340 0.002 0.000 0.297 181 R C -0.201 176.080 176.300 -0.032 0.000 0.969 181 R CA -0.850 55.231 56.100 -0.032 0.000 0.879 181 R CB 0.982 31.278 30.300 -0.007 0.000 1.178 181 R HN 0.688 nan 8.270 nan 0.000 0.445 182 M N 4.833 124.405 119.600 -0.046 0.000 2.631 182 M HA 0.472 4.953 4.480 0.002 0.000 0.288 182 M C -0.432 175.833 176.300 -0.058 0.000 1.260 182 M CA -1.181 54.092 55.300 -0.045 0.000 0.842 182 M CB 2.461 35.025 32.600 -0.059 0.000 1.743 182 M HN 0.568 nan 8.290 nan 0.000 0.461 183 I N -1.156 119.375 120.570 -0.065 0.000 2.577 183 I HA 0.935 5.106 4.170 0.002 0.000 0.305 183 I C -0.089 175.980 176.117 -0.079 0.000 0.986 183 I CA -0.682 60.570 61.300 -0.080 0.000 1.189 183 I CB 1.670 39.630 38.000 -0.067 0.000 1.355 183 I HN 0.661 nan 8.210 nan 0.000 0.476 184 G N 6.072 114.827 108.800 -0.074 0.000 2.557 184 G HA2 0.555 4.516 3.960 0.002 0.000 0.310 184 G HA3 0.555 4.516 3.960 0.002 0.000 0.310 184 G C -0.546 174.346 174.900 -0.014 0.000 1.328 184 G CA -0.525 44.550 45.100 -0.041 0.000 0.945 184 G HN 0.462 nan 8.290 nan 0.000 0.494 185 I N 3.268 123.854 120.570 0.025 0.000 2.406 185 I HA 0.121 4.292 4.170 0.002 0.000 0.293 185 I C -0.116 176.096 176.117 0.159 0.000 1.101 185 I CA -0.501 60.854 61.300 0.092 0.000 1.334 185 I CB 0.716 38.793 38.000 0.129 0.000 1.421 185 I HN 0.207 nan 8.210 nan 0.000 0.513 186 L N 8.704 130.011 121.223 0.141 0.000 2.282 186 L HA 0.389 4.730 4.340 0.002 0.000 0.288 186 L C 0.444 177.472 176.870 0.265 0.000 1.033 186 L CA 0.329 55.260 54.840 0.152 0.000 0.807 186 L CB 0.596 42.715 42.059 0.101 0.000 1.209 186 L HN 0.717 nan 8.230 nan 0.000 0.423 187 H N 0.358 119.500 119.070 0.121 0.000 3.935 187 H HA 0.428 4.985 4.556 0.001 0.000 0.261 187 H C -0.888 174.509 175.328 0.114 0.000 1.102 187 H CA 0.016 56.150 56.048 0.143 0.000 1.176 187 H CB 0.213 30.028 29.762 0.088 0.000 1.434 187 H HN 0.507 nan 8.280 nan 0.000 0.778 188 D N -0.513 119.679 120.400 -0.347 0.000 2.768 188 D HA 0.111 4.752 4.640 0.002 0.000 0.327 188 D C 0.476 176.689 176.300 -0.144 0.000 1.302 188 D CA -0.682 53.201 54.000 -0.195 0.000 0.897 188 D CB 0.788 41.465 40.800 -0.203 0.000 1.420 188 D HN -0.055 nan 8.370 nan 0.000 0.494 189 E N -0.247 119.904 120.200 -0.081 0.000 2.085 189 E HA -0.031 4.320 4.350 0.002 0.000 0.194 189 E C 1.826 178.386 176.600 -0.067 0.000 0.994 189 E CA 1.262 57.627 56.400 -0.058 0.000 0.801 189 E CB -0.274 29.401 29.700 -0.042 0.000 0.743 189 E HN 0.445 nan 8.360 nan 0.000 0.453 190 L N 0.610 121.785 121.223 -0.080 0.000 2.017 190 L HA -0.197 4.143 4.340 0.002 0.000 0.208 190 L C 2.464 179.306 176.870 -0.048 0.000 1.073 190 L CA 1.569 56.378 54.840 -0.053 0.000 0.745 190 L CB -0.757 41.283 42.059 -0.031 0.000 0.894 190 L HN 0.223 nan 8.230 nan 0.000 0.432 191 S N 0.033 115.661 115.700 -0.120 0.000 2.399 191 S HA -0.132 4.339 4.470 0.002 0.000 0.231 191 S C 2.125 176.723 174.600 -0.003 0.000 1.022 191 S CA 0.789 58.951 58.200 -0.063 0.000 0.983 191 S CB -0.432 62.670 63.200 -0.163 0.000 0.803 191 S HN 0.359 nan 8.310 nan 0.000 0.480 192 A N 1.929 124.740 122.820 -0.014 0.000 1.898 192 A HA 0.118 4.439 4.320 0.002 0.000 0.216 192 A C 2.204 179.819 177.584 0.052 0.000 1.181 192 A CA 1.458 53.522 52.037 0.045 0.000 0.620 192 A CB -0.864 18.152 19.000 0.027 0.000 0.819 192 A HN 0.513 nan 8.150 nan 0.000 0.442 193 L N -0.149 121.076 121.223 0.004 0.000 2.083 193 L HA -0.043 4.298 4.340 0.002 0.000 0.209 193 L C 2.603 179.515 176.870 0.070 0.000 1.083 193 L CA 2.097 56.935 54.840 -0.003 0.000 0.752 193 L CB -0.782 41.247 42.059 -0.050 0.000 0.899 193 L HN 0.338 nan 8.230 nan 0.000 0.433 194 A N -0.273 122.583 122.820 0.060 0.000 1.933 194 A HA -0.188 4.133 4.320 0.002 0.000 0.218 194 A C 2.279 179.904 177.584 0.068 0.000 1.175 194 A CA 2.124 54.205 52.037 0.072 0.000 0.628 194 A CB -0.849 18.195 19.000 0.073 0.000 0.814 194 A HN 0.519 nan 8.150 nan 0.000 0.444 195 I N -1.989 118.630 120.570 0.082 0.000 2.315 195 I HA -0.201 3.970 4.170 0.002 0.000 0.248 195 I C 2.323 178.486 176.117 0.077 0.000 1.117 195 I CA 1.381 62.730 61.300 0.081 0.000 1.404 195 I CB -0.300 37.780 38.000 0.134 0.000 1.071 195 I HN 0.465 nan 8.210 nan 0.000 0.419 196 F N 1.728 121.646 119.950 -0.054 0.000 2.102 196 F HA -0.211 4.318 4.527 0.002 0.000 0.298 196 F C 2.187 177.868 175.800 -0.199 0.000 1.105 196 F CA 1.688 59.612 58.000 -0.126 0.000 1.239 196 F CB -0.259 38.613 39.000 -0.214 0.000 0.991 196 F HN -0.124 nan 8.300 nan 0.000 0.474 197 L N -0.454 120.822 121.223 0.089 0.000 2.127 197 L HA -0.261 4.080 4.340 0.002 0.000 0.211 197 L C 2.374 179.152 176.870 -0.154 0.000 1.089 197 L CA 0.866 55.707 54.840 0.001 0.000 0.757 197 L CB -0.613 41.519 42.059 0.122 0.000 0.899 197 L HN 0.246 nan 8.230 nan 0.000 0.434 198 M N -1.310 118.204 119.600 -0.143 0.000 2.236 198 M HA -0.075 4.406 4.480 0.002 0.000 0.266 198 M C 2.282 178.430 176.300 -0.254 0.000 1.070 198 M CA 1.519 56.713 55.300 -0.175 0.000 1.137 198 M CB -0.636 31.889 32.600 -0.125 0.000 1.378 198 M HN 0.279 nan 8.290 nan 0.000 0.426 199 M N -0.302 119.122 119.600 -0.293 0.000 2.159 199 M HA -0.205 4.276 4.480 0.002 0.000 0.263 199 M C 2.110 178.039 176.300 -0.619 0.000 1.063 199 M CA 1.430 56.560 55.300 -0.283 0.000 1.110 199 M CB -0.566 31.971 32.600 -0.104 0.000 1.374 199 M HN 0.179 nan 8.290 nan 0.000 0.411 200 K N 0.734 120.414 120.400 -1.201 0.000 2.283 200 K HA -0.101 4.220 4.320 0.002 0.000 0.202 200 K C 1.391 177.621 176.600 -0.616 0.000 1.048 200 K CA 1.009 56.329 56.287 -1.612 0.000 0.948 200 K CB 0.140 31.799 32.500 -1.401 0.000 0.742 200 K HN 0.253 nan 8.250 nan 0.000 0.458 201 R N -0.639 119.624 120.500 -0.395 0.000 2.363 201 R HA 0.073 4.414 4.340 0.002 0.000 0.236 201 R C 0.608 176.805 176.300 -0.172 0.000 0.966 201 R CA 0.494 56.463 56.100 -0.219 0.000 1.100 201 R CB 0.400 30.589 30.300 -0.185 0.000 1.125 201 R HN 0.439 nan 8.270 nan 0.000 0.514 202 G N 0.461 109.150 108.800 -0.184 0.000 2.159 202 G HA2 -0.256 3.705 3.960 0.002 0.000 0.256 202 G HA3 -0.256 3.705 3.960 0.002 0.000 0.256 202 G C 0.148 174.987 174.900 -0.103 0.000 0.977 202 G CA 0.045 45.077 45.100 -0.112 0.000 0.652 202 G HN 0.170 nan 8.290 nan 0.000 0.531 203 V N 1.045 120.882 119.914 -0.128 0.000 2.432 203 V HA 0.429 4.550 4.120 0.002 0.000 0.275 203 V C 0.746 176.798 176.094 -0.069 0.000 1.043 203 V CA -0.379 61.855 62.300 -0.109 0.000 0.925 203 V CB 1.770 33.505 31.823 -0.146 0.000 0.985 203 V HN 0.443 nan 8.190 nan 0.000 0.466 204 E N 4.404 124.575 120.200 -0.048 0.000 2.223 204 E HA 0.368 4.719 4.350 0.002 0.000 0.282 204 E C -1.266 175.319 176.600 -0.025 0.000 1.046 204 E CA -0.357 56.032 56.400 -0.019 0.000 0.857 204 E CB 1.234 30.925 29.700 -0.015 0.000 1.055 204 E HN 0.499 nan 8.360 nan 0.000 0.409 205 V N 6.664 126.578 119.914 0.000 0.000 2.459 205 V HA 0.328 4.449 4.120 0.002 0.000 0.295 205 V C 0.154 176.212 176.094 -0.060 0.000 1.029 205 V CA -0.700 61.588 62.300 -0.021 0.000 0.874 205 V CB 1.535 33.365 31.823 0.011 0.000 0.985 205 V HN 0.673 nan 8.190 nan 0.000 0.438 206 I N 7.679 128.174 120.570 -0.125 0.000 2.306 206 I HA 0.320 4.491 4.170 0.002 0.000 0.288 206 I C -2.144 173.814 176.117 -0.265 0.000 1.036 206 I CA -1.829 59.343 61.300 -0.214 0.000 1.221 206 I CB 1.945 39.813 38.000 -0.220 0.000 1.385 206 I HN 0.425 nan 8.210 nan 0.000 0.472 207 P HA 0.178 nan 4.420 nan 0.000 0.276 207 P C -0.821 176.283 177.300 -0.326 0.000 1.230 207 P CA -0.101 62.722 63.100 -0.462 0.000 0.776 207 P CB 1.790 32.913 31.700 -0.963 0.000 0.888 208 V N 4.389 124.209 119.914 -0.156 0.000 2.638 208 V HA 0.262 4.382 4.120 0.002 0.000 0.306 208 V C -0.831 175.287 176.094 0.040 0.000 1.052 208 V CA -0.703 61.558 62.300 -0.064 0.000 0.885 208 V CB 1.846 33.653 31.823 -0.028 0.000 0.999 208 V HN 0.479 nan 8.190 nan 0.000 0.424 209 Y N 5.422 125.682 120.300 -0.066 0.000 2.331 209 Y HA 0.695 5.245 4.550 0.001 0.000 0.338 209 Y C -0.313 175.593 175.900 0.010 0.000 0.976 209 Y CA -0.713 57.377 58.100 -0.016 0.000 1.137 209 Y CB 1.098 39.535 38.460 -0.038 0.000 1.172 209 Y HN 0.561 nan 8.280 nan 0.000 0.478 210 I N 6.133 126.443 120.570 -0.433 0.000 2.428 210 I HA 0.683 4.854 4.170 0.002 0.000 0.296 210 I C 0.416 176.258 176.117 -0.458 0.000 0.985 210 I CA -0.316 60.806 61.300 -0.298 0.000 1.260 210 I CB 1.216 39.146 38.000 -0.118 0.000 1.389 210 I HN 0.908 nan 8.210 nan 0.000 0.484 211 G N 4.562 113.245 108.800 -0.195 0.000 2.640 211 G HA2 -0.141 3.820 3.960 0.002 0.000 0.686 211 G HA3 -0.141 3.820 3.960 0.002 0.000 0.686 211 G C -0.134 174.772 174.900 0.009 0.000 1.229 211 G CA -0.353 44.674 45.100 -0.121 0.000 0.796 211 G HN 0.766 nan 8.290 nan 0.000 0.654 212 K N 0.065 120.483 120.400 0.030 0.000 2.044 212 K HA -0.038 4.283 4.320 0.002 0.000 0.204 212 K C 0.982 177.637 176.600 0.091 0.000 1.049 212 K CA 0.820 57.144 56.287 0.062 0.000 0.945 212 K CB -0.096 32.426 32.500 0.038 0.000 0.724 212 K HN 0.595 nan 8.250 nan 0.000 0.440 213 D N 2.352 122.796 120.400 0.074 0.000 2.520 213 D HA -0.110 4.531 4.640 0.002 0.000 0.243 213 D C -0.582 175.823 176.300 0.176 0.000 1.160 213 D CA 0.513 54.568 54.000 0.091 0.000 0.877 213 D CB 0.592 41.430 40.800 0.064 0.000 1.150 213 D HN 0.369 nan 8.370 nan 0.000 0.494 214 D N 2.966 123.449 120.400 0.137 0.000 2.772 214 D HA 0.055 4.696 4.640 0.002 0.000 0.272 214 D C 0.681 177.020 176.300 0.065 0.000 1.314 214 D CA -0.368 53.709 54.000 0.127 0.000 0.835 214 D CB 0.196 41.033 40.800 0.061 0.000 1.080 214 D HN 0.319 nan 8.370 nan 0.000 0.482 215 K N 0.134 120.589 120.400 0.091 0.000 2.076 215 K HA -0.070 4.251 4.320 0.002 0.000 0.204 215 K C 1.436 178.067 176.600 0.050 0.000 1.051 215 K CA 0.757 57.078 56.287 0.058 0.000 0.949 215 K CB 0.022 32.558 32.500 0.061 0.000 0.726 215 K HN 0.011 nan 8.250 nan 0.000 0.443 216 N N 0.973 119.738 118.700 0.108 0.000 2.398 216 N HA -0.051 4.690 4.740 0.002 0.000 0.188 216 N C 1.315 176.798 175.510 -0.045 0.000 1.122 216 N CA 0.057 53.170 53.050 0.104 0.000 0.866 216 N CB 0.153 38.778 38.487 0.230 0.000 0.970 216 N HN -0.004 nan 8.380 nan 0.000 0.462 217 L N 1.368 122.450 121.223 -0.236 0.000 2.017 217 L HA -0.117 4.224 4.340 0.002 0.000 0.208 217 L C 2.103 178.794 176.870 -0.297 0.000 1.073 217 L CA 1.848 56.338 54.840 -0.583 0.000 0.745 217 L CB -0.863 40.865 42.059 -0.553 0.000 0.894 217 L HN 0.396 nan 8.230 nan 0.000 0.432 218 E N -0.688 119.419 120.200 -0.154 0.000 2.085 218 E HA -0.295 4.056 4.350 0.002 0.000 0.194 218 E C 2.064 178.625 176.600 -0.065 0.000 0.994 218 E CA 1.618 57.963 56.400 -0.092 0.000 0.801 218 E CB -0.511 29.158 29.700 -0.052 0.000 0.743 218 E HN 0.482 nan 8.360 nan 0.000 0.453 219 K N 0.641 121.013 120.400 -0.046 0.000 2.057 219 K HA -0.092 4.229 4.320 0.002 0.000 0.207 219 K C 2.239 178.835 176.600 -0.007 0.000 1.049 219 K CA 1.432 57.712 56.287 -0.013 0.000 0.931 219 K CB -0.082 32.425 32.500 0.013 0.000 0.714 219 K HN 0.014 nan 8.250 nan 0.000 0.440 220 V N 1.380 121.274 119.914 -0.032 0.000 2.343 220 V HA -0.233 3.888 4.120 0.002 0.000 0.247 220 V C 2.165 178.268 176.094 0.016 0.000 1.051 220 V CA 1.619 63.919 62.300 0.000 0.000 1.036 220 V CB -0.441 31.358 31.823 -0.041 0.000 0.654 220 V HN 0.278 nan 8.190 nan 0.000 0.451 221 R N -0.126 120.349 120.500 -0.043 0.000 2.120 221 R HA -0.126 4.215 4.340 0.002 0.000 0.234 221 R C 2.527 178.860 176.300 0.055 0.000 1.123 221 R CA 1.616 57.725 56.100 0.014 0.000 0.975 221 R CB -0.426 29.849 30.300 -0.043 0.000 0.866 221 R HN 0.476 nan 8.270 nan 0.000 0.446 222 S N 1.191 116.901 115.700 0.017 0.000 2.368 222 S HA -0.064 4.407 4.470 0.002 0.000 0.224 222 S C 1.975 176.586 174.600 0.017 0.000 1.029 222 S CA 0.946 59.151 58.200 0.008 0.000 0.988 222 S CB -0.128 63.070 63.200 -0.003 0.000 0.838 222 S HN 0.207 nan 8.310 nan 0.000 0.462 223 L N 0.249 121.500 121.223 0.046 0.000 2.046 223 L HA -0.105 4.236 4.340 0.002 0.000 0.208 223 L C 2.398 179.327 176.870 0.098 0.000 1.077 223 L CA 1.292 56.167 54.840 0.059 0.000 0.747 223 L CB -0.448 41.656 42.059 0.075 0.000 0.896 223 L HN 0.542 nan 8.230 nan 0.000 0.432 224 W N 1.346 122.624 121.300 -0.037 0.000 2.402 224 W HA -0.187 4.474 4.660 0.001 0.000 0.286 224 W C 2.067 178.563 176.519 -0.038 0.000 1.221 224 W CA 1.037 58.358 57.345 -0.040 0.000 1.257 224 W CB -0.108 29.311 29.460 -0.069 0.000 1.120 224 W HN 0.278 nan 8.180 nan 0.000 0.551 225 N N 1.141 119.735 118.700 -0.177 0.000 2.223 225 N HA -0.175 4.566 4.740 0.002 0.000 0.185 225 N C 1.838 177.176 175.510 -0.287 0.000 1.016 225 N CA 1.674 54.565 53.050 -0.265 0.000 0.863 225 N CB -0.758 37.666 38.487 -0.105 0.000 0.983 225 N HN 0.321 nan 8.380 nan 0.000 0.429 226 L N 0.296 121.402 121.223 -0.194 0.000 2.068 226 L HA -0.012 4.329 4.340 0.002 0.000 0.204 226 L C 2.271 179.051 176.870 -0.150 0.000 1.076 226 L CA 0.568 55.332 54.840 -0.128 0.000 0.753 226 L CB -0.416 41.612 42.059 -0.051 0.000 0.910 226 L HN 0.077 nan 8.230 nan 0.000 0.439 227 L N -0.004 121.082 121.223 -0.228 0.000 2.131 227 L HA -0.239 4.102 4.340 0.002 0.000 0.210 227 L C 2.682 179.216 176.870 -0.559 0.000 1.092 227 L CA 1.214 55.915 54.840 -0.232 0.000 0.759 227 L CB -0.402 41.566 42.059 -0.152 0.000 0.903 227 L HN 0.267 nan 8.230 nan 0.000 0.435 228 K N 0.388 120.164 120.400 -1.039 0.000 2.113 228 K HA -0.213 4.108 4.320 0.002 0.000 0.208 228 K C 1.985 178.154 176.600 -0.719 0.000 1.047 228 K CA 1.418 57.088 56.287 -1.028 0.000 0.928 228 K CB -0.006 31.946 32.500 -0.913 0.000 0.716 228 K HN 0.273 nan 8.250 nan 0.000 0.446 229 R N -0.906 119.251 120.500 -0.571 0.000 2.357 229 R HA -0.113 4.228 4.340 0.002 0.000 0.202 229 R C 0.439 176.152 176.300 -0.979 0.000 1.047 229 R CA 0.784 56.494 56.100 -0.649 0.000 1.034 229 R CB 0.064 30.078 30.300 -0.476 0.000 0.875 229 R HN 0.290 nan 8.270 nan 0.000 0.473 230 Y N -1.580 118.353 120.300 -0.612 0.000 2.707 230 Y HA 0.113 4.664 4.550 0.001 0.000 0.249 230 Y C 1.080 176.651 175.900 -0.549 0.000 1.166 230 Y CA -0.392 57.359 58.100 -0.581 0.000 1.184 230 Y CB 0.975 39.228 38.460 -0.344 0.000 1.240 230 Y HN -0.027 nan 8.280 nan 0.000 0.547 231 S N -1.964 113.393 115.700 -0.572 0.000 2.593 231 S HA 0.190 4.661 4.470 0.002 0.000 0.236 231 S C -0.192 174.254 174.600 -0.258 0.000 0.991 231 S CA -0.476 57.550 58.200 -0.291 0.000 0.963 231 S CB -0.962 62.149 63.200 -0.149 0.000 0.865 231 S HN 0.238 nan 8.310 nan 0.000 0.488 232 Y N 1.996 122.244 120.300 -0.088 0.000 2.881 232 Y HA 0.338 4.889 4.550 0.001 0.000 0.335 232 Y C 1.858 177.733 175.900 -0.041 0.000 1.263 232 Y CA 1.288 59.345 58.100 -0.073 0.000 1.572 232 Y CB -0.054 38.336 38.460 -0.117 0.000 1.237 232 Y HN 0.419 nan 8.280 nan 0.000 0.568 233 G N 0.943 109.815 108.800 0.121 0.000 2.352 233 G HA2 -0.247 3.714 3.960 0.002 0.000 0.204 233 G HA3 -0.247 3.714 3.960 0.002 0.000 0.204 233 G C 0.091 175.025 174.900 0.056 0.000 1.004 233 G CA -0.102 45.038 45.100 0.067 0.000 0.648 233 G HN 0.902 nan 8.290 nan 0.000 0.491 234 S N 0.060 115.798 115.700 0.063 0.000 2.722 234 S HA 0.736 5.207 4.470 0.002 0.000 0.292 234 S C 1.156 175.809 174.600 0.088 0.000 1.135 234 S CA -0.073 58.166 58.200 0.066 0.000 1.003 234 S CB 2.111 65.359 63.200 0.080 0.000 1.067 234 S HN 0.037 nan 8.310 nan 0.000 0.546 235 K N 0.832 121.276 120.400 0.073 0.000 2.097 235 K HA 0.045 4.366 4.320 0.002 0.000 0.206 235 K C 1.467 178.174 176.600 0.178 0.000 1.049 235 K CA 1.193 57.533 56.287 0.090 0.000 0.933 235 K CB -1.304 31.213 32.500 0.029 0.000 0.717 235 K HN 1.277 nan 8.250 nan 0.000 0.442 236 G N 1.857 110.799 108.800 0.237 0.000 2.273 236 G HA2 -0.286 3.675 3.960 0.002 0.000 0.280 236 G HA3 -0.286 3.675 3.960 0.002 0.000 0.280 236 G C -0.264 174.930 174.900 0.490 0.000 1.047 236 G CA 0.349 45.756 45.100 0.512 0.000 0.869 236 G HN 0.317 nan 8.290 nan 0.000 0.502 237 F N 0.168 120.124 119.950 0.010 0.000 2.427 237 F HA 0.691 5.219 4.527 0.002 0.000 0.346 237 F C 0.186 175.781 175.800 -0.342 0.000 1.120 237 F CA -1.872 56.080 58.000 -0.080 0.000 1.033 237 F CB 1.116 40.073 39.000 -0.071 0.000 1.126 237 F HN 0.092 nan 8.300 nan 0.000 0.462 238 L N 7.524 128.134 121.223 -1.022 0.000 2.361 238 L HA 0.390 4.731 4.340 0.002 0.000 0.278 238 L C -1.028 175.361 176.870 -0.801 0.000 1.113 238 L CA 0.040 54.328 54.840 -0.919 0.000 0.849 238 L CB 0.669 42.297 42.059 -0.717 0.000 1.155 238 L HN 0.451 nan 8.230 nan 0.000 0.452 239 V N 6.469 126.171 119.914 -0.354 0.000 2.407 239 V HA 0.313 4.434 4.120 0.002 0.000 0.278 239 V C -0.103 175.970 176.094 -0.035 0.000 1.037 239 V CA -0.649 61.602 62.300 -0.081 0.000 0.900 239 V CB 1.542 33.365 31.823 -0.000 0.000 0.983 239 V HN 0.510 nan 8.190 nan 0.000 0.459 240 V N 4.998 124.928 119.914 0.027 0.000 2.333 240 V HA 0.608 4.729 4.120 0.002 0.000 0.274 240 V C 0.523 176.677 176.094 0.100 0.000 1.028 240 V CA -0.418 61.949 62.300 0.112 0.000 0.851 240 V CB 1.332 33.220 31.823 0.108 0.000 1.000 240 V HN 0.949 nan 8.190 nan 0.000 0.456 241 A N 4.418 127.287 122.820 0.082 0.000 2.253 241 A HA 0.521 4.842 4.320 0.002 0.000 0.316 241 A C 1.187 178.795 177.584 0.041 0.000 1.327 241 A CA -0.530 51.536 52.037 0.048 0.000 0.917 241 A CB 0.453 19.467 19.000 0.023 0.000 1.162 241 A HN 0.878 nan 8.150 nan 0.000 0.535 242 E N 2.097 122.326 120.200 0.047 0.000 2.204 242 E HA -0.066 4.285 4.350 0.002 0.000 0.194 242 E C 0.388 177.006 176.600 0.031 0.000 0.989 242 E CA 1.368 57.793 56.400 0.042 0.000 0.824 242 E CB -0.218 29.508 29.700 0.044 0.000 0.756 242 E HN 0.647 nan 8.360 nan 0.000 0.477 243 S N -1.373 114.350 115.700 0.037 0.000 2.625 243 S HA 0.367 4.838 4.470 0.002 0.000 0.271 243 S C 0.037 174.691 174.600 0.091 0.000 1.161 243 S CA -0.761 57.474 58.200 0.059 0.000 0.820 243 S CB 0.351 63.579 63.200 0.047 0.000 1.137 243 S HN 0.003 nan 8.310 nan 0.000 0.470 244 F N 2.654 122.575 119.950 -0.048 0.000 2.216 244 F HA -0.063 4.465 4.527 0.002 0.000 0.300 244 F C 2.038 177.812 175.800 -0.043 0.000 1.085 244 F CA 2.246 60.210 58.000 -0.060 0.000 1.326 244 F CB -0.424 38.512 39.000 -0.106 0.000 1.027 244 F HN 0.820 nan 8.300 nan 0.000 0.497 245 D N -0.429 119.963 120.400 -0.013 0.000 2.182 245 D HA -0.211 4.430 4.640 0.002 0.000 0.201 245 D C 1.922 178.145 176.300 -0.127 0.000 0.986 245 D CA 1.057 55.007 54.000 -0.083 0.000 0.847 245 D CB -0.718 40.074 40.800 -0.014 0.000 0.942 245 D HN 0.214 nan 8.370 nan 0.000 0.467 246 R N 0.434 120.881 120.500 -0.089 0.000 2.115 246 R HA 0.036 4.376 4.340 0.002 0.000 0.226 246 R C 2.504 178.743 176.300 -0.101 0.000 1.100 246 R CA 0.461 56.525 56.100 -0.060 0.000 0.980 246 R CB -0.847 29.445 30.300 -0.012 0.000 0.875 246 R HN 0.264 nan 8.270 nan 0.000 0.445 247 V N 1.671 121.462 119.914 -0.206 0.000 2.307 247 V HA -0.182 3.939 4.120 0.002 0.000 0.245 247 V C 2.518 178.455 176.094 -0.263 0.000 1.045 247 V CA 1.411 63.572 62.300 -0.232 0.000 1.024 247 V CB -0.484 31.140 31.823 -0.333 0.000 0.651 247 V HN 0.174 nan 8.190 nan 0.000 0.449 248 L N -0.047 120.917 121.223 -0.433 0.000 2.083 248 L HA -0.212 4.129 4.340 0.002 0.000 0.209 248 L C 2.601 179.397 176.870 -0.124 0.000 1.083 248 L CA 1.916 56.587 54.840 -0.282 0.000 0.752 248 L CB -0.620 41.258 42.059 -0.301 0.000 0.899 248 L HN 0.329 nan 8.230 nan 0.000 0.433 249 K N 0.430 120.768 120.400 -0.103 0.000 2.057 249 K HA -0.233 4.088 4.320 0.002 0.000 0.207 249 K C 2.190 178.794 176.600 0.008 0.000 1.049 249 K CA 1.315 57.574 56.287 -0.046 0.000 0.931 249 K CB -0.072 32.407 32.500 -0.034 0.000 0.714 249 K HN 0.084 nan 8.250 nan 0.000 0.440 250 L N 1.619 122.866 121.223 0.040 0.000 2.017 250 L HA -0.131 4.210 4.340 0.002 0.000 0.208 250 L C 1.998 178.974 176.870 0.177 0.000 1.073 250 L CA 1.523 56.464 54.840 0.167 0.000 0.745 250 L CB -0.264 41.853 42.059 0.097 0.000 0.894 250 L HN 0.231 nan 8.230 nan 0.000 0.432 251 I N -0.671 119.938 120.570 0.066 0.000 2.208 251 I HA -0.323 3.848 4.170 0.002 0.000 0.245 251 I C 2.766 178.912 176.117 0.048 0.000 1.097 251 I CA 1.673 63.008 61.300 0.058 0.000 1.363 251 I CB -0.408 37.609 38.000 0.029 0.000 1.051 251 I HN 0.347 nan 8.210 nan 0.000 0.413 252 R N 1.006 121.512 120.500 0.010 0.000 2.062 252 R HA -0.180 4.161 4.340 0.002 0.000 0.231 252 R C 1.823 178.088 176.300 -0.058 0.000 1.136 252 R CA 2.002 58.089 56.100 -0.022 0.000 0.948 252 R CB -0.230 30.046 30.300 -0.040 0.000 0.845 252 R HN 0.242 nan 8.270 nan 0.000 0.430 253 D N -0.176 120.168 120.400 -0.094 0.000 2.178 253 D HA -0.151 4.490 4.640 0.002 0.000 0.201 253 D C 0.965 176.966 176.300 -0.499 0.000 0.980 253 D CA 1.232 55.052 54.000 -0.301 0.000 0.842 253 D CB -0.039 40.526 40.800 -0.392 0.000 0.948 253 D HN 0.285 nan 8.370 nan 0.000 0.472 254 F N -0.612 119.318 119.950 -0.032 0.000 2.639 254 F HA 0.323 4.850 4.527 0.001 0.000 0.302 254 F C 1.516 177.298 175.800 -0.030 0.000 1.097 254 F CA -0.175 57.807 58.000 -0.030 0.000 1.294 254 F CB 0.473 39.456 39.000 -0.028 0.000 1.027 254 F HN -0.096 nan 8.300 nan 0.000 0.550 255 G N 1.528 110.367 108.800 0.064 0.000 2.323 255 G HA2 -0.268 3.693 3.960 0.002 0.000 0.292 255 G HA3 -0.268 3.693 3.960 0.002 0.000 0.292 255 G C 0.073 175.002 174.900 0.049 0.000 1.040 255 G CA 0.071 45.192 45.100 0.036 0.000 0.942 255 G HN 0.157 nan 8.290 nan 0.000 0.506 256 V N 0.099 120.052 119.914 0.065 0.000 2.655 256 V HA 0.283 4.404 4.120 0.002 0.000 0.300 256 V C 1.506 177.616 176.094 0.028 0.000 1.044 256 V CA 1.192 63.519 62.300 0.043 0.000 1.095 256 V CB 1.468 33.317 31.823 0.043 0.000 0.952 256 V HN 0.706 nan 8.190 nan 0.000 0.485 257 K N 2.832 123.245 120.400 0.022 0.000 2.374 257 K HA 0.511 4.832 4.320 0.002 0.000 0.202 257 K C 0.423 177.068 176.600 0.075 0.000 1.040 257 K CA 0.294 56.603 56.287 0.036 0.000 1.085 257 K CB 0.955 33.470 32.500 0.025 0.000 0.873 257 K HN 0.763 nan 8.250 nan 0.000 0.539 258 G N 0.294 109.131 108.800 0.063 0.000 2.576 258 G HA2 0.465 4.426 3.960 0.002 0.000 0.290 258 G HA3 0.465 4.426 3.960 0.002 0.000 0.290 258 G C -1.888 173.011 174.900 -0.002 0.000 1.442 258 G CA -0.648 44.528 45.100 0.127 0.000 0.792 258 G HN -0.055 nan 8.290 nan 0.000 0.491 259 V N 0.606 120.471 119.914 -0.082 0.000 2.638 259 V HA 0.550 4.671 4.120 0.002 0.000 0.306 259 V C -0.413 175.564 176.094 -0.195 0.000 1.052 259 V CA -0.567 61.577 62.300 -0.261 0.000 0.885 259 V CB 1.627 33.018 31.823 -0.721 0.000 0.999 259 V HN 0.650 nan 8.190 nan 0.000 0.424 260 I N 4.409 124.896 120.570 -0.137 0.000 2.377 260 I HA 0.551 4.722 4.170 0.002 0.000 0.293 260 I C -0.047 176.023 176.117 -0.079 0.000 0.987 260 I CA -0.432 60.814 61.300 -0.091 0.000 1.185 260 I CB 1.536 39.516 38.000 -0.033 0.000 1.341 260 I HN 0.492 nan 8.210 nan 0.000 0.455 261 K N 3.122 123.484 120.400 -0.063 0.000 2.395 261 K HA 0.491 4.812 4.320 0.002 0.000 0.247 261 K C 0.470 177.179 176.600 0.182 0.000 0.973 261 K CA -0.797 55.545 56.287 0.092 0.000 0.828 261 K CB 2.121 34.721 32.500 0.167 0.000 1.272 261 K HN 0.758 nan 8.250 nan 0.000 0.439 262 G N 1.374 110.299 108.800 0.209 0.000 3.383 262 G HA2 0.069 4.030 3.960 0.002 0.000 0.251 262 G HA3 0.069 4.030 3.960 0.002 0.000 0.251 262 G C -0.056 174.955 174.900 0.186 0.000 1.203 262 G CA -0.104 45.096 45.100 0.166 0.000 0.852 262 G HN 0.316 nan 8.290 nan 0.000 0.531 263 L N 1.931 123.306 121.223 0.253 0.000 2.499 263 L HA 0.322 4.663 4.340 0.002 0.000 0.273 263 L C 0.826 177.754 176.870 0.097 0.000 1.195 263 L CA -0.132 54.799 54.840 0.152 0.000 0.882 263 L CB 0.337 42.438 42.059 0.071 0.000 1.133 263 L HN 0.453 nan 8.230 nan 0.000 0.483 264 R N 5.466 125.996 120.500 0.050 0.000 2.803 264 R HA 0.755 5.096 4.340 0.002 0.000 0.276 264 R C -2.484 173.818 176.300 0.005 0.000 0.978 264 R CA -1.694 54.428 56.100 0.036 0.000 0.939 264 R CB 0.344 30.668 30.300 0.039 0.000 1.179 264 R HN 0.503 nan 8.270 nan 0.000 0.472 273 S N 0.224 115.900 115.700 -0.040 0.000 2.357 273 S HA -0.169 4.302 4.470 0.002 0.000 0.221 273 S C 1.739 176.333 174.600 -0.011 0.000 1.031 273 S CA 2.247 60.434 58.200 -0.022 0.000 0.982 273 S CB 0.048 63.235 63.200 -0.022 0.000 0.853 273 S HN 0.632 nan 8.310 nan 0.000 0.458 274 E N 0.197 120.384 120.200 -0.022 0.000 2.110 274 E HA -0.085 4.266 4.350 0.002 0.000 0.193 274 E C 1.967 178.589 176.600 0.037 0.000 0.988 274 E CA 1.173 57.573 56.400 0.001 0.000 0.804 274 E CB -0.177 29.515 29.700 -0.012 0.000 0.745 274 E HN 0.621 nan 8.360 nan 0.000 0.458 275 I N 0.525 121.084 120.570 -0.019 0.000 2.286 275 I HA -0.242 3.929 4.170 0.002 0.000 0.248 275 I C 2.310 178.506 176.117 0.131 0.000 1.115 275 I CA 1.207 62.525 61.300 0.030 0.000 1.392 275 I CB -0.320 37.618 38.000 -0.103 0.000 1.065 275 I HN 0.135 nan 8.210 nan 0.000 0.418 276 T N 0.222 114.821 114.554 0.075 0.000 2.777 276 T HA -0.146 4.205 4.350 0.002 0.000 0.266 276 T C 1.712 176.510 174.700 0.164 0.000 1.040 276 T CA 1.290 63.453 62.100 0.105 0.000 1.141 276 T CB -0.226 68.668 68.868 0.043 0.000 0.868 276 T HN 0.427 nan 8.240 nan 0.000 0.444 277 E N 1.033 121.293 120.200 0.101 0.000 2.072 277 E HA -0.130 4.221 4.350 0.002 0.000 0.191 277 E C 2.009 178.668 176.600 0.100 0.000 0.985 277 E CA 0.970 57.409 56.400 0.065 0.000 0.801 277 E CB -0.105 29.602 29.700 0.010 0.000 0.750 277 E HN 0.365 nan 8.360 nan 0.000 0.452 278 D N 0.507 121.024 120.400 0.194 0.000 2.117 278 D HA -0.159 4.482 4.640 0.002 0.000 0.197 278 D C 1.662 178.182 176.300 0.366 0.000 0.987 278 D CA 0.728 54.931 54.000 0.337 0.000 0.829 278 D CB -0.315 40.751 40.800 0.443 0.000 0.961 278 D HN 0.077 nan 8.370 nan 0.000 0.460 279 F N 1.903 121.956 119.950 0.172 0.000 2.120 279 F HA -0.205 4.323 4.527 0.001 0.000 0.300 279 F C 2.014 177.877 175.800 0.105 0.000 1.095 279 F CA 1.571 59.646 58.000 0.125 0.000 1.249 279 F CB 0.055 39.098 39.000 0.072 0.000 0.995 279 F HN -0.147 nan 8.300 nan 0.000 0.480 280 K N -0.065 120.340 120.400 0.008 0.000 2.167 280 K HA -0.077 4.244 4.320 0.002 0.000 0.203 280 K C 2.081 178.601 176.600 -0.133 0.000 1.052 280 K CA 1.593 57.807 56.287 -0.121 0.000 0.956 280 K CB -0.280 32.224 32.500 0.008 0.000 0.735 280 K HN 0.465 nan 8.250 nan 0.000 0.451 281 M N -0.657 118.862 119.600 -0.135 0.000 2.419 281 M HA 0.113 4.594 4.480 0.002 0.000 0.264 281 M C -0.254 175.908 176.300 -0.231 0.000 1.082 281 M CA 1.126 56.257 55.300 -0.282 0.000 1.119 281 M CB 0.018 32.269 32.600 -0.581 0.000 1.398 281 M HN -0.230 nan 8.290 nan 0.000 0.453 282 F N 2.183 122.161 119.950 0.046 0.000 2.443 282 F HA 0.455 4.983 4.527 0.002 0.000 0.335 282 F C -1.607 174.150 175.800 -0.072 0.000 1.104 282 F CA -2.295 55.739 58.000 0.058 0.000 1.013 282 F CB 0.882 39.910 39.000 0.046 0.000 1.136 282 F HN -0.087 nan 8.300 nan 0.000 0.470 283 P HA 0.027 nan 4.420 nan 0.000 0.249 283 P C -0.397 176.911 177.300 0.013 0.000 1.229 283 P CA 0.657 63.771 63.100 0.024 0.000 0.788 283 P CB 0.293 32.006 31.700 0.023 0.000 1.072 284 V N -5.039 114.902 119.914 0.045 0.000 3.130 284 V HA 0.682 4.803 4.120 0.002 0.000 0.310 284 V C -3.192 172.885 176.094 -0.027 0.000 1.158 284 V CA -3.242 59.066 62.300 0.013 0.000 1.029 284 V CB 1.148 32.987 31.823 0.026 0.000 1.057 284 V HN -0.346 nan 8.190 nan 0.000 0.436 285 P HA 0.291 nan 4.420 nan 0.000 0.266 285 P C -0.746 176.300 177.300 -0.423 0.000 1.195 285 P CA 0.091 63.065 63.100 -0.210 0.000 0.768 285 P CB 0.621 32.167 31.700 -0.257 0.000 0.838 286 V N 4.163 123.771 119.914 -0.508 0.000 2.435 286 V HA 0.327 4.448 4.120 0.002 0.000 0.290 286 V C -0.488 175.025 176.094 -0.970 0.000 1.030 286 V CA -0.378 61.547 62.300 -0.626 0.000 0.881 286 V CB 0.581 32.148 31.823 -0.426 0.000 0.983 286 V HN 0.398 nan 8.190 nan 0.000 0.445 287 Y N 3.345 123.301 120.300 -0.573 0.000 2.409 287 Y HA 0.622 5.173 4.550 0.002 0.000 0.339 287 Y C -0.659 174.859 175.900 -0.637 0.000 1.033 287 Y CA -0.762 57.053 58.100 -0.476 0.000 1.094 287 Y CB 1.734 40.064 38.460 -0.217 0.000 1.210 287 Y HN 0.571 nan 8.280 nan 0.000 0.456 288 Y N 2.942 123.328 120.300 0.144 0.000 2.787 288 Y HA 0.330 4.881 4.550 0.002 0.000 0.352 288 Y C -2.135 173.826 175.900 0.101 0.000 1.027 288 Y CA -2.718 55.440 58.100 0.097 0.000 1.219 288 Y CB 0.837 39.334 38.460 0.063 0.000 1.110 288 Y HN 0.464 nan 8.280 nan 0.000 0.614 289 P HA -0.195 nan 4.420 nan 0.000 0.216 289 P C 1.368 178.757 177.300 0.149 0.000 1.153 289 P CA 1.555 64.743 63.100 0.146 0.000 0.858 289 P CB 0.372 32.135 31.700 0.105 0.000 0.789 290 L N -2.003 119.306 121.223 0.145 0.000 2.456 290 L HA -0.077 4.264 4.340 0.002 0.000 0.224 290 L C 2.093 179.028 176.870 0.108 0.000 1.148 290 L CA 0.985 55.894 54.840 0.114 0.000 0.825 290 L CB -0.478 41.638 42.059 0.095 0.000 0.937 290 L HN 0.023 nan 8.230 nan 0.000 0.450 291 I N -1.129 119.521 120.570 0.133 0.000 3.300 291 I HA 0.017 4.188 4.170 0.002 0.000 0.279 291 I C 2.573 178.753 176.117 0.104 0.000 1.172 291 I CA 0.627 61.988 61.300 0.101 0.000 1.431 291 I CB -0.106 37.944 38.000 0.084 0.000 1.240 291 I HN 0.052 nan 8.210 nan 0.000 0.453 292 A N 1.230 124.132 122.820 0.137 0.000 1.970 292 A HA 0.134 4.455 4.320 0.002 0.000 0.216 292 A C 1.268 178.911 177.584 0.098 0.000 1.170 292 A CA 0.577 52.685 52.037 0.118 0.000 0.645 292 A CB -0.478 18.609 19.000 0.145 0.000 0.816 292 A HN 0.220 nan 8.150 nan 0.000 0.447 293 L N 0.170 121.464 121.223 0.118 0.000 2.418 293 L HA 0.303 4.644 4.340 0.002 0.000 0.265 293 L C -2.333 174.621 176.870 0.139 0.000 1.143 293 L CA -2.146 52.773 54.840 0.130 0.000 0.809 293 L CB 0.211 42.401 42.059 0.219 0.000 1.124 293 L HN -0.001 nan 8.230 nan 0.000 0.456 294 P HA -0.032 nan 4.420 nan 0.000 0.264 294 P C 0.391 177.785 177.300 0.155 0.000 1.193 294 P CA 0.051 63.229 63.100 0.130 0.000 0.763 294 P CB 0.596 32.367 31.700 0.119 0.000 0.810 295 E N 2.736 122.996 120.200 0.099 0.000 2.085 295 E HA -0.272 4.079 4.350 0.002 0.000 0.194 295 E C 1.089 177.733 176.600 0.074 0.000 0.994 295 E CA 1.242 57.687 56.400 0.075 0.000 0.801 295 E CB 0.113 29.842 29.700 0.050 0.000 0.743 295 E HN 0.374 nan 8.360 nan 0.000 0.453 296 E N -0.018 120.234 120.200 0.086 0.000 2.110 296 E HA -0.197 4.154 4.350 0.002 0.000 0.193 296 E C 1.814 178.479 176.600 0.109 0.000 0.988 296 E CA 0.908 57.356 56.400 0.079 0.000 0.804 296 E CB -0.606 29.140 29.700 0.077 0.000 0.745 296 E HN 0.457 nan 8.360 nan 0.000 0.458 297 Y N 1.471 121.794 120.300 0.037 0.000 2.114 297 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 297 Y C 2.199 178.137 175.900 0.065 0.000 1.143 297 Y CA 1.379 59.510 58.100 0.051 0.000 1.135 297 Y CB -0.524 37.967 38.460 0.052 0.000 0.980 297 Y HN -0.086 nan 8.280 nan 0.000 0.499 298 I N 0.239 120.746 120.570 -0.105 0.000 2.264 298 I HA -0.344 3.827 4.170 0.002 0.000 0.248 298 I C 2.435 178.468 176.117 -0.141 0.000 1.111 298 I CA 1.343 62.535 61.300 -0.181 0.000 1.382 298 I CB -0.446 37.544 38.000 -0.017 0.000 1.060 298 I HN 0.162 nan 8.210 nan 0.000 0.418 299 K N 0.861 121.221 120.400 -0.065 0.000 2.009 299 K HA -0.170 4.151 4.320 0.002 0.000 0.210 299 K C 2.370 178.933 176.600 -0.062 0.000 1.049 299 K CA 2.047 58.307 56.287 -0.045 0.000 0.929 299 K CB -0.689 31.803 32.500 -0.012 0.000 0.714 299 K HN 0.453 nan 8.250 nan 0.000 0.440 300 S N 0.652 116.312 115.700 -0.066 0.000 2.399 300 S HA -0.100 4.371 4.470 0.002 0.000 0.231 300 S C 2.262 176.817 174.600 -0.074 0.000 1.022 300 S CA 1.355 59.520 58.200 -0.058 0.000 0.983 300 S CB -0.656 62.532 63.200 -0.021 0.000 0.803 300 S HN 0.007 nan 8.310 nan 0.000 0.480 301 V N 2.259 122.092 119.914 -0.135 0.000 2.358 301 V HA -0.126 3.995 4.120 0.002 0.000 0.246 301 V C 2.673 178.764 176.094 -0.005 0.000 1.047 301 V CA 2.014 64.310 62.300 -0.006 0.000 1.035 301 V CB -0.680 31.063 31.823 -0.133 0.000 0.658 301 V HN 0.500 nan 8.190 nan 0.000 0.452 302 K N -0.073 120.276 120.400 -0.085 0.000 2.057 302 K HA -0.198 4.123 4.320 0.002 0.000 0.207 302 K C 2.139 178.710 176.600 -0.049 0.000 1.049 302 K CA 1.689 57.923 56.287 -0.088 0.000 0.931 302 K CB -0.204 32.248 32.500 -0.080 0.000 0.714 302 K HN 0.544 nan 8.250 nan 0.000 0.440 303 E N 0.470 120.647 120.200 -0.038 0.000 2.077 303 E HA -0.207 4.144 4.350 0.002 0.000 0.193 303 E C 2.162 178.750 176.600 -0.019 0.000 0.989 303 E CA 0.938 57.320 56.400 -0.029 0.000 0.800 303 E CB -0.024 29.657 29.700 -0.033 0.000 0.746 303 E HN 0.204 nan 8.360 nan 0.000 0.452 304 R N 0.773 121.264 120.500 -0.016 0.000 2.115 304 R HA -0.062 4.279 4.340 0.002 0.000 0.230 304 R C 2.044 178.405 176.300 0.102 0.000 1.111 304 R CA 0.716 56.803 56.100 -0.022 0.000 0.976 304 R CB 0.009 30.183 30.300 -0.210 0.000 0.870 304 R HN 0.155 nan 8.270 nan 0.000 0.445 305 L N -0.235 121.056 121.223 0.114 0.000 2.554 305 L HA 0.169 4.510 4.340 0.002 0.000 0.226 305 L C 0.958 177.831 176.870 0.005 0.000 1.137 305 L CA 0.569 55.440 54.840 0.052 0.000 0.863 305 L CB 0.143 42.099 42.059 -0.171 0.000 0.985 305 L HN 0.584 nan 8.230 nan 0.000 0.451 306 G N 0.744 109.544 108.800 0.001 0.000 2.198 306 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 306 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 306 G C 0.102 174.987 174.900 -0.026 0.000 1.042 306 G CA 0.100 45.195 45.100 -0.008 0.000 0.791 306 G HN 0.239 nan 8.290 nan 0.000 0.502 307 L N 0.000 121.196 121.223 -0.044 0.000 2.949 307 L HA 0.000 4.341 4.340 0.002 0.000 0.249 307 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 307 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502