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 1gzm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNXXXD DE 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 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 N N 0.551 119.230 118.700 -0.034 0.000 2.309 2 N HA 0.051 4.413 4.740 -0.630 0.000 0.182 2 N C 0.919 176.360 175.510 -0.114 0.000 1.018 2 N CA 1.156 54.161 53.050 -0.074 0.000 0.876 2 N CB 0.771 39.223 38.487 -0.059 0.000 0.972 2 N HN 0.828 nan 8.380 nan 0.000 0.434 3 G N -1.189 107.543 108.800 -0.113 0.000 3.211 3 G HA2 0.527 4.109 3.960 -0.630 0.000 0.262 3 G HA3 0.527 4.109 3.960 -0.630 0.000 0.262 3 G C -1.232 173.476 174.900 -0.321 0.000 1.352 3 G CA -0.225 44.696 45.100 -0.298 0.000 1.004 3 G HN -0.045 nan 8.290 nan 0.000 0.559 4 T N 0.758 115.041 114.554 -0.451 0.000 2.963 4 T HA 0.373 4.345 4.350 -0.630 0.000 0.328 4 T C -0.502 174.091 174.700 -0.178 0.000 1.048 4 T CA -0.364 61.630 62.100 -0.176 0.000 1.033 4 T CB 1.448 70.339 68.868 0.038 0.000 1.010 4 T HN 0.495 nan 8.240 nan 0.000 0.469 5 E N 1.974 122.090 120.200 -0.141 0.000 2.343 5 E HA 0.598 4.570 4.350 -0.630 0.000 0.269 5 E C 0.156 176.589 176.600 -0.279 0.000 1.047 5 E CA -0.389 55.967 56.400 -0.073 0.000 0.874 5 E CB 0.809 30.564 29.700 0.092 0.000 1.033 5 E HN 0.748 nan 8.360 nan 0.000 0.409 6 G N 2.451 110.760 108.800 -0.818 0.000 2.733 6 G HA2 0.304 3.886 3.960 -0.630 0.000 0.288 6 G HA3 0.304 3.886 3.960 -0.630 0.000 0.288 6 G C -2.004 172.454 174.900 -0.737 0.000 1.373 6 G CA -1.015 43.297 45.100 -1.313 0.000 0.895 6 G HN 0.420 nan 8.290 nan 0.000 0.479 7 P HA -0.122 nan 4.420 nan 0.000 0.217 7 P C 0.473 177.652 177.300 -0.201 0.000 1.151 7 P CA 1.599 64.589 63.100 -0.184 0.000 0.849 7 P CB 0.174 31.837 31.700 -0.062 0.000 0.787 8 N N -1.441 117.151 118.700 -0.180 0.000 2.536 8 N HA 0.164 4.526 4.740 -0.630 0.000 0.286 8 N C -0.435 175.246 175.510 0.286 0.000 1.577 8 N CA -0.875 52.172 53.050 -0.007 0.000 0.883 8 N CB -0.565 37.939 38.487 0.028 0.000 1.390 8 N HN 0.164 nan 8.380 nan 0.000 0.491 9 F N -2.685 117.382 119.950 0.195 0.000 2.741 9 F HA 0.671 4.819 4.527 -0.631 0.000 0.313 9 F C -2.114 173.794 175.800 0.180 0.000 1.153 9 F CA -1.766 56.344 58.000 0.184 0.000 0.931 9 F CB 1.064 40.159 39.000 0.159 0.000 1.335 9 F HN -0.130 nan 8.300 nan 0.000 0.460 10 Y N 1.923 122.447 120.300 0.374 0.000 2.379 10 Y HA 0.610 4.781 4.550 -0.631 0.000 0.342 10 Y C -1.762 174.245 175.900 0.177 0.000 1.126 10 Y CA -1.045 57.199 58.100 0.240 0.000 1.310 10 Y CB 1.222 39.740 38.460 0.097 0.000 1.115 10 Y HN 0.694 nan 8.280 nan 0.000 0.505 11 V N 8.188 128.154 119.914 0.086 0.000 2.470 11 V HA 0.237 3.979 4.120 -0.630 0.000 0.276 11 V C -1.827 174.271 176.094 0.007 0.000 1.040 11 V CA -1.348 60.993 62.300 0.068 0.000 1.008 11 V CB 1.074 32.955 31.823 0.097 0.000 0.990 11 V HN 0.605 nan 8.190 nan 0.000 0.477 12 P HA 0.216 nan 4.420 nan 0.000 0.220 12 P C -0.844 176.602 177.300 0.245 0.000 1.806 12 P CA 0.169 63.391 63.100 0.204 0.000 0.976 12 P CB -0.351 31.604 31.700 0.424 0.000 1.952 13 F N 0.274 120.220 119.950 -0.008 0.000 2.615 13 F HA 0.337 4.487 4.527 -0.629 0.000 0.312 13 F C -0.168 175.631 175.800 -0.000 0.000 1.119 13 F CA -0.778 57.247 58.000 0.041 0.000 0.979 13 F CB 2.074 41.168 39.000 0.157 0.000 1.266 13 F HN -0.195 nan 8.300 nan 0.000 0.444 14 S N 3.065 118.504 115.700 -0.436 0.000 2.562 14 S HA 0.106 4.198 4.470 -0.630 0.000 0.281 14 S C 0.298 174.803 174.600 -0.157 0.000 1.333 14 S CA -0.106 57.928 58.200 -0.278 0.000 1.052 14 S CB 0.335 63.344 63.200 -0.319 0.000 0.884 14 S HN 0.703 nan 8.310 nan 0.000 0.506 15 N N 2.264 120.925 118.700 -0.065 0.000 2.376 15 N HA 0.130 4.493 4.740 -0.630 0.000 0.249 15 N C 1.265 176.751 175.510 -0.040 0.000 1.140 15 N CA -0.187 52.849 53.050 -0.023 0.000 0.870 15 N CB 0.027 38.513 38.487 -0.002 0.000 1.124 15 N HN 0.809 nan 8.380 nan 0.000 0.505 16 K N -1.708 118.652 120.400 -0.066 0.000 2.283 16 K HA -0.056 3.886 4.320 -0.630 0.000 0.202 16 K C 0.998 177.576 176.600 -0.036 0.000 1.048 16 K CA 1.569 57.825 56.287 -0.051 0.000 0.948 16 K CB -0.232 32.230 32.500 -0.064 0.000 0.742 16 K HN 0.133 nan 8.250 nan 0.000 0.458 17 T N -3.317 111.219 114.554 -0.030 0.000 3.122 17 T HA 0.273 4.246 4.350 -0.630 0.000 0.250 17 T C 1.346 176.030 174.700 -0.025 0.000 1.067 17 T CA 0.070 62.163 62.100 -0.013 0.000 0.966 17 T CB 0.221 69.100 68.868 0.020 0.000 1.002 17 T HN 0.438 nan 8.240 nan 0.000 0.542 18 G N 0.821 109.599 108.800 -0.037 0.000 2.186 18 G HA2 -0.328 3.254 3.960 -0.630 0.000 0.266 18 G HA3 -0.328 3.254 3.960 -0.630 0.000 0.266 18 G C 0.921 175.752 174.900 -0.115 0.000 0.982 18 G CA 0.574 45.639 45.100 -0.058 0.000 0.670 18 G HN 0.785 nan 8.290 nan 0.000 0.533 19 V N -0.025 119.795 119.914 -0.158 0.000 2.591 19 V HA 0.156 3.898 4.120 -0.630 0.000 0.249 19 V C 1.863 177.518 176.094 -0.733 0.000 1.053 19 V CA 1.297 63.385 62.300 -0.353 0.000 1.068 19 V CB 0.029 31.666 31.823 -0.310 0.000 0.689 19 V HN 0.419 nan 8.190 nan 0.000 0.462 20 V N 3.445 123.017 119.914 -0.570 0.000 2.720 20 V HA 0.128 3.871 4.120 -0.630 0.000 0.307 20 V C 0.560 176.476 176.094 -0.296 0.000 1.071 20 V CA 0.693 62.691 62.300 -0.503 0.000 1.199 20 V CB -0.085 31.730 31.823 -0.014 0.000 0.900 20 V HN 0.497 nan 8.190 nan 0.000 0.494 21 R N 2.189 122.593 120.500 -0.160 0.000 2.855 21 R HA 0.478 4.440 4.340 -0.630 0.000 0.266 21 R C -0.409 175.727 176.300 -0.273 0.000 1.034 21 R CA -0.763 55.253 56.100 -0.140 0.000 0.944 21 R CB 1.868 32.096 30.300 -0.120 0.000 1.219 21 R HN 0.677 nan 8.270 nan 0.000 0.474 22 S N 1.281 116.760 115.700 -0.368 0.000 2.531 22 S HA 0.176 4.268 4.470 -0.630 0.000 0.279 22 S C -1.680 172.652 174.600 -0.448 0.000 1.305 22 S CA -1.162 56.602 58.200 -0.727 0.000 1.058 22 S CB 0.648 63.704 63.200 -0.239 0.000 0.899 22 S HN 0.228 nan 8.310 nan 0.000 0.493 23 P HA 0.028 nan 4.420 nan 0.000 0.231 23 P C 0.086 177.291 177.300 -0.158 0.000 1.158 23 P CA 0.863 63.762 63.100 -0.335 0.000 0.763 23 P CB -0.023 31.435 31.700 -0.403 0.000 0.805 24 F N -0.580 119.469 119.950 0.166 0.000 2.717 24 F HA 0.134 4.281 4.527 -0.634 0.000 0.295 24 F C 2.124 178.079 175.800 0.258 0.000 1.117 24 F CA 0.175 58.348 58.000 0.288 0.000 1.361 24 F CB -0.300 38.829 39.000 0.215 0.000 1.112 24 F HN 0.028 nan 8.300 nan 0.000 0.594 25 E N 0.166 120.471 120.200 0.175 0.000 2.290 25 E HA 0.496 4.469 4.350 -0.630 0.000 0.199 25 E C 0.598 176.952 176.600 -0.411 0.000 0.912 25 E CA 0.464 56.869 56.400 0.009 0.000 0.924 25 E CB 0.370 30.078 29.700 0.013 0.000 0.901 25 E HN 0.044 nan 8.360 nan 0.000 0.487 26 A N 1.037 123.423 122.820 -0.724 0.000 2.587 26 A HA 0.568 4.510 4.320 -0.630 0.000 0.293 26 A C -2.873 174.075 177.584 -1.060 0.000 1.087 26 A CA -1.828 49.586 52.037 -1.039 0.000 0.692 26 A CB 1.183 19.919 19.000 -0.441 0.000 1.291 26 A HN -0.095 nan 8.150 nan 0.000 0.407 27 P HA 0.053 nan 4.420 nan 0.000 0.266 27 P C -0.321 176.626 177.300 -0.588 0.000 1.186 27 P CA 0.433 63.168 63.100 -0.608 0.000 0.767 27 P CB 0.402 31.772 31.700 -0.549 0.000 0.820 28 Q N 1.447 120.749 119.800 -0.828 0.000 2.201 28 Q HA 0.093 4.055 4.340 -0.630 0.000 0.236 28 Q C 0.523 176.052 176.000 -0.784 0.000 0.857 28 Q CA -0.084 55.253 55.803 -0.778 0.000 1.025 28 Q CB -0.045 28.355 28.738 -0.562 0.000 1.124 28 Q HN 0.542 nan 8.270 nan 0.000 0.473 29 Y N -0.181 119.839 120.300 -0.467 0.000 2.465 29 Y HA -0.254 3.918 4.550 -0.630 0.000 0.289 29 Y C 1.904 177.714 175.900 -0.150 0.000 1.150 29 Y CA 0.871 58.811 58.100 -0.266 0.000 1.293 29 Y CB -0.922 37.416 38.460 -0.203 0.000 0.977 29 Y HN 0.380 nan 8.280 nan 0.000 0.556 30 Y N -2.927 117.328 120.300 -0.074 0.000 2.516 30 Y HA 0.076 4.249 4.550 -0.628 0.000 0.291 30 Y C 1.691 177.339 175.900 -0.420 0.000 1.131 30 Y CA 0.327 58.310 58.100 -0.195 0.000 1.281 30 Y CB -1.080 37.241 38.460 -0.231 0.000 1.013 30 Y HN 0.047 nan 8.280 nan 0.000 0.554 31 L N 0.244 120.999 121.223 -0.779 0.000 2.109 31 L HA 0.215 4.177 4.340 -0.630 0.000 0.207 31 L C 1.212 177.905 176.870 -0.296 0.000 1.086 31 L CA 0.732 55.180 54.840 -0.652 0.000 0.760 31 L CB -0.259 41.484 42.059 -0.526 0.000 0.910 31 L HN 0.437 nan 8.230 nan 0.000 0.437 32 A N -1.636 121.098 122.820 -0.144 0.000 2.536 32 A HA 0.483 4.425 4.320 -0.630 0.000 0.293 32 A C -1.221 176.324 177.584 -0.065 0.000 1.119 32 A CA -0.762 51.173 52.037 -0.170 0.000 0.654 32 A CB 0.748 19.517 19.000 -0.386 0.000 1.291 32 A HN -0.110 nan 8.150 nan 0.000 0.439 33 E N 0.356 120.413 120.200 -0.238 0.000 2.373 33 E HA 0.246 4.218 4.350 -0.630 0.000 0.267 33 E C -1.860 174.654 176.600 -0.143 0.000 1.032 33 E CA -1.769 54.509 56.400 -0.202 0.000 0.889 33 E CB 0.386 29.881 29.700 -0.340 0.000 0.984 33 E HN 0.230 nan 8.360 nan 0.000 0.425 34 P HA -0.138 nan 4.420 nan 0.000 0.221 34 P C 1.239 178.607 177.300 0.115 0.000 1.145 34 P CA 1.117 64.282 63.100 0.108 0.000 0.795 34 P CB -0.040 31.479 31.700 -0.302 0.000 0.775 35 W N -0.269 121.044 121.300 0.021 0.000 2.519 35 W HA -0.019 4.263 4.660 -0.630 0.000 0.266 35 W C 1.168 177.668 176.519 -0.032 0.000 1.253 35 W CA 0.465 57.801 57.345 -0.014 0.000 1.274 35 W CB -1.289 28.147 29.460 -0.039 0.000 1.114 35 W HN 0.076 nan 8.180 nan 0.000 0.596 36 Q N 0.151 119.477 119.800 -0.790 0.000 2.172 36 Q HA -0.104 3.858 4.340 -0.630 0.000 0.200 36 Q C 2.024 177.702 176.000 -0.537 0.000 0.964 36 Q CA 1.578 56.840 55.803 -0.901 0.000 0.855 36 Q CB -0.501 27.530 28.738 -1.179 0.000 0.918 36 Q HN 0.224 nan 8.270 nan 0.000 0.444 37 F N -0.027 119.781 119.950 -0.237 0.000 2.325 37 F HA -0.106 4.041 4.527 -0.633 0.000 0.299 37 F C 2.386 178.143 175.800 -0.072 0.000 1.090 37 F CA 0.791 58.712 58.000 -0.131 0.000 1.392 37 F CB 0.017 39.026 39.000 0.014 0.000 1.053 37 F HN -0.070 nan 8.300 nan 0.000 0.521 38 S N -0.387 115.387 115.700 0.124 0.000 2.406 38 S HA -0.163 3.930 4.470 -0.630 0.000 0.228 38 S C 1.965 176.609 174.600 0.073 0.000 1.020 38 S CA 0.861 59.121 58.200 0.100 0.000 0.965 38 S CB -0.239 63.031 63.200 0.117 0.000 0.798 38 S HN 0.216 nan 8.310 nan 0.000 0.488 39 M N 1.490 121.116 119.600 0.043 0.000 2.099 39 M HA 0.059 4.161 4.480 -0.630 0.000 0.262 39 M C 1.722 178.025 176.300 0.005 0.000 1.067 39 M CA 1.378 56.702 55.300 0.039 0.000 1.124 39 M CB -0.593 32.010 32.600 0.005 0.000 1.353 39 M HN 0.235 nan 8.290 nan 0.000 0.410 40 L N -1.106 120.042 121.223 -0.125 0.000 2.017 40 L HA -0.210 3.752 4.340 -0.630 0.000 0.208 40 L C 2.560 179.521 176.870 0.152 0.000 1.073 40 L CA 1.306 56.066 54.840 -0.134 0.000 0.745 40 L CB -1.291 40.519 42.059 -0.416 0.000 0.894 40 L HN 0.354 nan 8.230 nan 0.000 0.432 41 A N 0.347 123.240 122.820 0.123 0.000 1.873 41 A HA -0.261 3.681 4.320 -0.630 0.000 0.218 41 A C 2.559 180.258 177.584 0.192 0.000 1.193 41 A CA 2.189 54.322 52.037 0.159 0.000 0.629 41 A CB -0.894 18.165 19.000 0.099 0.000 0.826 41 A HN 0.428 nan 8.150 nan 0.000 0.447 42 A N -1.715 121.196 122.820 0.151 0.000 1.908 42 A HA -0.146 3.796 4.320 -0.630 0.000 0.218 42 A C 2.161 179.893 177.584 0.247 0.000 1.181 42 A CA 1.855 53.986 52.037 0.156 0.000 0.627 42 A CB -0.861 18.205 19.000 0.109 0.000 0.818 42 A HN 0.782 nan 8.150 nan 0.000 0.445 43 Y N -0.125 120.237 120.300 0.104 0.000 2.114 43 Y HA -0.245 3.932 4.550 -0.621 0.000 0.284 43 Y C 2.349 178.303 175.900 0.089 0.000 1.143 43 Y CA 2.292 60.448 58.100 0.094 0.000 1.135 43 Y CB -0.277 38.229 38.460 0.076 0.000 0.980 43 Y HN 0.227 nan 8.280 nan 0.000 0.499 44 M N -0.775 118.926 119.600 0.169 0.000 2.149 44 M HA -0.212 3.890 4.480 -0.630 0.000 0.261 44 M C 2.207 178.506 176.300 -0.003 0.000 1.064 44 M CA 1.332 56.618 55.300 -0.023 0.000 1.102 44 M CB -1.814 30.851 32.600 0.107 0.000 1.369 44 M HN 0.452 nan 8.290 nan 0.000 0.408 45 F N 0.861 120.807 119.950 -0.006 0.000 2.095 45 F HA -0.226 3.936 4.527 -0.608 0.000 0.298 45 F C 2.101 177.890 175.800 -0.019 0.000 1.104 45 F CA 1.531 59.538 58.000 0.012 0.000 1.232 45 F CB -0.186 38.835 39.000 0.036 0.000 0.987 45 F HN 0.012 nan 8.300 nan 0.000 0.475 46 L N -0.342 120.930 121.223 0.082 0.000 2.046 46 L HA -0.254 3.708 4.340 -0.630 0.000 0.208 46 L C 2.467 179.251 176.870 -0.143 0.000 1.077 46 L CA 1.155 55.982 54.840 -0.021 0.000 0.747 46 L CB -0.742 41.315 42.059 -0.004 0.000 0.896 46 L HN 0.233 nan 8.230 nan 0.000 0.432 47 L N -0.417 120.659 121.223 -0.246 0.000 2.042 47 L HA -0.266 3.696 4.340 -0.630 0.000 0.210 47 L C 2.478 179.303 176.870 -0.075 0.000 1.076 47 L CA 1.468 56.176 54.840 -0.220 0.000 0.749 47 L CB -0.411 41.395 42.059 -0.422 0.000 0.893 47 L HN 0.261 nan 8.230 nan 0.000 0.432 48 I N -0.990 119.518 120.570 -0.104 0.000 2.202 48 I HA -0.280 3.513 4.170 -0.630 0.000 0.242 48 I C 2.423 178.457 176.117 -0.138 0.000 1.091 48 I CA 1.008 62.235 61.300 -0.121 0.000 1.368 48 I CB -0.198 37.692 38.000 -0.184 0.000 1.058 48 I HN 0.267 nan 8.210 nan 0.000 0.410 49 M N -0.098 119.360 119.600 -0.236 0.000 2.374 49 M HA -0.077 4.025 4.480 -0.630 0.000 0.264 49 M C 2.189 178.479 176.300 -0.017 0.000 1.067 49 M CA 1.516 56.734 55.300 -0.136 0.000 1.103 49 M CB -0.930 31.526 32.600 -0.241 0.000 1.402 49 M HN 0.276 nan 8.290 nan 0.000 0.444 50 L N -1.316 119.887 121.223 -0.032 0.000 2.200 50 L HA 0.085 4.047 4.340 -0.630 0.000 0.200 50 L C 2.438 179.311 176.870 0.005 0.000 1.072 50 L CA 0.737 55.572 54.840 -0.009 0.000 0.787 50 L CB -0.756 41.293 42.059 -0.017 0.000 0.957 50 L HN 0.311 nan 8.230 nan 0.000 0.459 51 G N -0.124 108.680 108.800 0.006 0.000 2.418 51 G HA2 -0.342 3.240 3.960 -0.630 0.000 0.217 51 G HA3 -0.342 3.240 3.960 -0.630 0.000 0.217 51 G C 1.438 176.365 174.900 0.044 0.000 1.158 51 G CA 0.717 45.824 45.100 0.011 0.000 0.771 51 G HN 0.301 nan 8.290 nan 0.000 0.545 52 F N 3.466 123.346 119.950 -0.117 0.000 2.046 52 F HA -0.048 4.088 4.527 -0.652 0.000 0.297 52 F C 0.243 176.099 175.800 0.094 0.000 1.123 52 F CA 1.480 59.455 58.000 -0.041 0.000 1.199 52 F CB -1.188 37.802 39.000 -0.017 0.000 0.972 52 F HN 0.142 nan 8.300 nan 0.000 0.474 53 P HA -0.151 nan 4.420 nan 0.000 0.216 53 P C 2.095 179.327 177.300 -0.114 0.000 1.153 53 P CA 2.488 65.331 63.100 -0.429 0.000 0.844 53 P CB -0.598 30.929 31.700 -0.289 0.000 0.787 54 I N -3.202 117.350 120.570 -0.029 0.000 2.394 54 I HA -0.097 3.695 4.170 -0.630 0.000 0.251 54 I C 1.927 178.090 176.117 0.076 0.000 1.136 54 I CA 1.388 62.709 61.300 0.036 0.000 1.425 54 I CB -0.918 37.109 38.000 0.046 0.000 1.079 54 I HN -0.196 nan 8.210 nan 0.000 0.425 55 N N 1.240 119.988 118.700 0.079 0.000 2.173 55 N HA -0.115 4.247 4.740 -0.630 0.000 0.184 55 N C 1.847 177.443 175.510 0.143 0.000 1.025 55 N CA 1.425 54.540 53.050 0.108 0.000 0.852 55 N CB -0.457 38.093 38.487 0.105 0.000 0.998 55 N HN 0.396 nan 8.380 nan 0.000 0.427 56 F N 2.800 122.768 119.950 0.032 0.000 2.095 56 F HA -0.145 3.994 4.527 -0.647 0.000 0.298 56 F C 2.278 178.128 175.800 0.084 0.000 1.104 56 F CA 1.012 59.043 58.000 0.052 0.000 1.232 56 F CB -0.424 38.532 39.000 -0.073 0.000 0.987 56 F HN -0.032 nan 8.300 nan 0.000 0.475 57 L N -0.000 121.277 121.223 0.090 0.000 2.012 57 L HA -0.245 3.717 4.340 -0.630 0.000 0.210 57 L C 2.167 179.107 176.870 0.117 0.000 1.073 57 L CA 2.585 57.459 54.840 0.057 0.000 0.748 57 L CB -1.377 40.720 42.059 0.062 0.000 0.891 57 L HN 0.251 nan 8.230 nan 0.000 0.431 58 T N 0.915 115.580 114.554 0.186 0.000 2.652 58 T HA -0.230 3.743 4.350 -0.630 0.000 0.267 58 T C 1.842 176.675 174.700 0.221 0.000 1.039 58 T CA 1.793 64.094 62.100 0.336 0.000 1.153 58 T CB -0.494 68.496 68.868 0.203 0.000 0.863 58 T HN 0.330 nan 8.240 nan 0.000 0.428 59 L N 0.548 121.806 121.223 0.058 0.000 1.990 59 L HA -0.112 3.850 4.340 -0.630 0.000 0.213 59 L C 2.117 178.936 176.870 -0.085 0.000 1.072 59 L CA 1.884 56.709 54.840 -0.024 0.000 0.755 59 L CB -1.451 40.562 42.059 -0.078 0.000 0.889 59 L HN 0.330 nan 8.230 nan 0.000 0.432 60 Y N -0.149 119.923 120.300 -0.381 0.000 2.070 60 Y HA -0.261 3.908 4.550 -0.635 0.000 0.280 60 Y C 2.475 178.316 175.900 -0.099 0.000 1.148 60 Y CA 2.592 60.489 58.100 -0.338 0.000 1.125 60 Y CB -0.716 37.440 38.460 -0.508 0.000 0.975 60 Y HN 0.035 nan 8.280 nan 0.000 0.492 61 V N -0.371 119.670 119.914 0.211 0.000 2.380 61 V HA -0.372 3.370 4.120 -0.630 0.000 0.251 61 V C 2.273 178.415 176.094 0.080 0.000 1.063 61 V CA 2.423 64.794 62.300 0.119 0.000 1.055 61 V CB -1.111 30.651 31.823 -0.102 0.000 0.657 61 V HN 0.529 nan 8.190 nan 0.000 0.455 62 T N -0.253 114.390 114.554 0.149 0.000 2.701 62 T HA -0.145 3.827 4.350 -0.630 0.000 0.263 62 T C 1.961 176.679 174.700 0.030 0.000 1.040 62 T CA 1.658 63.845 62.100 0.145 0.000 1.147 62 T CB -0.201 68.758 68.868 0.152 0.000 0.865 62 T HN 0.284 nan 8.240 nan 0.000 0.426 63 V N 1.734 121.615 119.914 -0.055 0.000 2.332 63 V HA -0.237 3.505 4.120 -0.630 0.000 0.248 63 V C 2.628 178.651 176.094 -0.117 0.000 1.055 63 V CA 1.966 64.200 62.300 -0.110 0.000 1.038 63 V CB -0.707 31.010 31.823 -0.177 0.000 0.651 63 V HN 0.521 nan 8.190 nan 0.000 0.450 64 Q N -0.627 119.079 119.800 -0.157 0.000 2.170 64 Q HA -0.160 3.803 4.340 -0.630 0.000 0.203 64 Q C 0.704 176.649 176.000 -0.092 0.000 0.976 64 Q CA 1.127 56.841 55.803 -0.149 0.000 0.858 64 Q CB 0.028 28.671 28.738 -0.158 0.000 0.907 64 Q HN 0.697 nan 8.270 nan 0.000 0.433 65 H N 0.829 119.849 119.070 -0.082 0.000 2.641 65 H HA 0.122 4.300 4.556 -0.630 0.000 0.295 65 H C 0.424 175.733 175.328 -0.031 0.000 1.070 65 H CA -0.561 55.458 56.048 -0.048 0.000 1.257 65 H CB 1.329 31.066 29.762 -0.042 0.000 1.393 65 H HN 0.083 nan 8.280 nan 0.000 0.464 66 K N 2.644 123.060 120.400 0.027 0.000 2.147 66 K HA -0.146 3.796 4.320 -0.630 0.000 0.205 66 K C 1.787 178.420 176.600 0.055 0.000 1.049 66 K CA 0.923 57.225 56.287 0.025 0.000 0.936 66 K CB 0.040 32.541 32.500 0.002 0.000 0.722 66 K HN 0.629 nan 8.250 nan 0.000 0.446 67 K N 0.890 121.335 120.400 0.074 0.000 2.442 67 K HA -0.055 3.887 4.320 -0.630 0.000 0.198 67 K C 0.758 177.415 176.600 0.095 0.000 1.044 67 K CA 0.673 57.008 56.287 0.080 0.000 0.948 67 K CB -0.197 32.350 32.500 0.080 0.000 0.762 67 K HN 0.037 nan 8.250 nan 0.000 0.472 68 L N 2.635 123.921 121.223 0.104 0.000 2.480 68 L HA 0.209 4.171 4.340 -0.630 0.000 0.243 68 L C 0.176 177.079 176.870 0.056 0.000 1.315 68 L CA -0.384 54.520 54.840 0.108 0.000 1.231 68 L CB 0.100 42.242 42.059 0.139 0.000 1.444 68 L HN 0.137 nan 8.230 nan 0.000 0.409 69 R N 0.539 121.099 120.500 0.101 0.000 2.727 69 R HA 0.183 4.145 4.340 -0.630 0.000 0.410 69 R C 0.397 176.896 176.300 0.331 0.000 1.101 69 R CA -0.103 56.095 56.100 0.163 0.000 1.045 69 R CB 0.672 31.087 30.300 0.192 0.000 1.380 69 R HN 0.381 nan 8.270 nan 0.000 0.587 70 T N -3.333 111.384 114.554 0.271 0.000 2.912 70 T HA 0.392 4.364 4.350 -0.630 0.000 0.280 70 T C -1.820 173.094 174.700 0.357 0.000 0.989 70 T CA -1.769 60.486 62.100 0.258 0.000 0.995 70 T CB 2.326 71.290 68.868 0.159 0.000 1.077 70 T HN -0.224 nan 8.240 nan 0.000 0.531 71 P HA -0.068 nan 4.420 nan 0.000 0.216 71 P C 1.719 179.145 177.300 0.210 0.000 1.153 71 P CA 0.452 63.706 63.100 0.256 0.000 0.858 71 P CB -0.064 31.710 31.700 0.123 0.000 0.789 72 L N -0.075 121.217 121.223 0.116 0.000 1.989 72 L HA -0.218 3.745 4.340 -0.630 0.000 0.211 72 L C 1.772 178.657 176.870 0.025 0.000 1.071 72 L CA 2.029 56.895 54.840 0.043 0.000 0.749 72 L CB -1.592 40.492 42.059 0.042 0.000 0.890 72 L HN -0.060 nan 8.230 nan 0.000 0.431 73 N N -2.144 116.623 118.700 0.111 0.000 2.094 73 N HA -0.286 4.076 4.740 -0.630 0.000 0.191 73 N C 1.805 177.325 175.510 0.018 0.000 1.023 73 N CA 1.767 54.873 53.050 0.093 0.000 0.857 73 N CB -0.372 38.185 38.487 0.116 0.000 1.013 73 N HN 0.343 nan 8.380 nan 0.000 0.426 74 Y N 1.021 121.360 120.300 0.065 0.000 2.163 74 Y HA -0.096 4.076 4.550 -0.630 0.000 0.288 74 Y C 2.281 178.215 175.900 0.057 0.000 1.136 74 Y CA 0.832 58.981 58.100 0.081 0.000 1.147 74 Y CB -0.095 38.437 38.460 0.119 0.000 0.987 74 Y HN 0.073 nan 8.280 nan 0.000 0.509 75 I N -0.566 120.118 120.570 0.191 0.000 2.226 75 I HA -0.275 3.517 4.170 -0.630 0.000 0.245 75 I C 2.144 178.244 176.117 -0.028 0.000 1.100 75 I CA 1.537 62.894 61.300 0.096 0.000 1.374 75 I CB -1.198 36.836 38.000 0.057 0.000 1.057 75 I HN 0.255 nan 8.210 nan 0.000 0.413 76 L N -0.246 120.861 121.223 -0.192 0.000 2.156 76 L HA -0.173 3.789 4.340 -0.630 0.000 0.208 76 L C 2.407 179.180 176.870 -0.162 0.000 1.095 76 L CA 0.675 55.303 54.840 -0.353 0.000 0.770 76 L CB -0.506 40.941 42.059 -1.020 0.000 0.914 76 L HN 0.183 nan 8.230 nan 0.000 0.439 77 L N -0.144 121.039 121.223 -0.067 0.000 2.046 77 L HA -0.216 3.746 4.340 -0.630 0.000 0.208 77 L C 2.209 179.133 176.870 0.089 0.000 1.077 77 L CA 1.751 56.600 54.840 0.015 0.000 0.747 77 L CB -0.753 41.305 42.059 -0.002 0.000 0.896 77 L HN 0.281 nan 8.230 nan 0.000 0.432 78 N N -0.246 118.532 118.700 0.130 0.000 2.043 78 N HA -0.222 4.140 4.740 -0.630 0.000 0.193 78 N C 1.811 177.432 175.510 0.184 0.000 1.037 78 N CA 2.238 55.427 53.050 0.230 0.000 0.851 78 N CB -0.403 38.233 38.487 0.248 0.000 1.027 78 N HN 0.477 nan 8.380 nan 0.000 0.422 79 L N -0.217 121.046 121.223 0.067 0.000 2.079 79 L HA -0.127 3.835 4.340 -0.630 0.000 0.210 79 L C 2.452 179.356 176.870 0.056 0.000 1.081 79 L CA 1.242 56.093 54.840 0.018 0.000 0.752 79 L CB -0.717 41.309 42.059 -0.055 0.000 0.896 79 L HN 0.216 nan 8.230 nan 0.000 0.433 80 A N -0.173 122.684 122.820 0.062 0.000 1.908 80 A HA -0.166 3.777 4.320 -0.630 0.000 0.218 80 A C 2.347 180.031 177.584 0.167 0.000 1.181 80 A CA 2.013 54.104 52.037 0.090 0.000 0.627 80 A CB -0.828 18.221 19.000 0.081 0.000 0.818 80 A HN 0.211 nan 8.150 nan 0.000 0.445 81 V N -0.372 119.686 119.914 0.241 0.000 2.358 81 V HA -0.186 3.556 4.120 -0.630 0.000 0.246 81 V C 3.039 179.458 176.094 0.542 0.000 1.047 81 V CA 1.756 64.286 62.300 0.383 0.000 1.035 81 V CB -1.167 30.937 31.823 0.468 0.000 0.658 81 V HN 0.621 nan 8.190 nan 0.000 0.452 82 A N 0.125 123.194 122.820 0.416 0.000 1.902 82 A HA -0.255 3.687 4.320 -0.630 0.000 0.217 82 A C 1.977 179.689 177.584 0.214 0.000 1.181 82 A CA 2.061 54.273 52.037 0.293 0.000 0.623 82 A CB -0.608 18.382 19.000 -0.018 0.000 0.818 82 A HN 0.553 nan 8.150 nan 0.000 0.443 83 D N 0.081 120.545 120.400 0.106 0.000 2.144 83 D HA -0.103 4.159 4.640 -0.630 0.000 0.199 83 D C 1.893 178.167 176.300 -0.045 0.000 0.984 83 D CA 0.943 54.938 54.000 -0.008 0.000 0.834 83 D CB -0.380 40.406 40.800 -0.023 0.000 0.955 83 D HN 0.457 nan 8.370 nan 0.000 0.465 84 L N -0.394 120.871 121.223 0.070 0.000 2.131 84 L HA -0.132 3.831 4.340 -0.630 0.000 0.210 84 L C 2.252 179.084 176.870 -0.064 0.000 1.092 84 L CA 0.612 55.477 54.840 0.041 0.000 0.759 84 L CB -0.263 41.911 42.059 0.192 0.000 0.903 84 L HN -0.062 nan 8.230 nan 0.000 0.435 85 F N -0.694 119.267 119.950 0.017 0.000 2.206 85 F HA -0.164 4.001 4.527 -0.603 0.000 0.298 85 F C 2.485 178.086 175.800 -0.332 0.000 1.090 85 F CA 1.244 59.202 58.000 -0.071 0.000 1.323 85 F CB -0.237 38.904 39.000 0.234 0.000 1.028 85 F HN -0.030 nan 8.300 nan 0.000 0.492 86 M N -0.995 118.526 119.600 -0.132 0.000 2.077 86 M HA -0.188 3.915 4.480 -0.630 0.000 0.261 86 M C 2.208 177.936 176.300 -0.955 0.000 1.070 86 M CA 1.258 56.272 55.300 -0.477 0.000 1.125 86 M CB -0.602 31.665 32.600 -0.555 0.000 1.339 86 M HN -0.046 nan 8.290 nan 0.000 0.409 87 V N 0.383 119.768 119.914 -0.882 0.000 2.214 87 V HA -0.293 3.449 4.120 -0.630 0.000 0.247 87 V C 2.105 177.812 176.094 -0.645 0.000 1.051 87 V CA 2.206 63.995 62.300 -0.852 0.000 1.003 87 V CB -0.742 30.556 31.823 -0.875 0.000 0.635 87 V HN 0.280 nan 8.190 nan 0.000 0.447 88 F N 0.967 120.740 119.950 -0.294 0.000 2.325 88 F HA 0.112 4.446 4.527 -0.320 0.000 0.299 88 F C 2.271 177.854 175.800 -0.361 0.000 1.090 88 F CA 1.059 58.889 58.000 -0.283 0.000 1.392 88 F CB -1.277 37.545 39.000 -0.295 0.000 1.053 88 F HN 0.201 nan 8.300 nan 0.000 0.521 89 G N -0.819 107.686 108.800 -0.491 0.000 2.426 89 G HA2 0.123 3.706 3.960 -0.630 0.000 0.214 89 G HA3 0.123 3.706 3.960 -0.630 0.000 0.214 89 G C 1.861 176.550 174.900 -0.350 0.000 1.156 89 G CA 0.801 45.316 45.100 -0.975 0.000 0.802 89 G HN 0.496 nan 8.290 nan 0.000 0.534 90 G N -0.183 108.511 108.800 -0.176 0.000 2.881 90 G HA2 0.183 3.765 3.960 -0.630 0.000 0.198 90 G HA3 0.183 3.765 3.960 -0.630 0.000 0.198 90 G C 1.398 176.472 174.900 0.290 0.000 1.081 90 G CA 0.118 45.317 45.100 0.164 0.000 0.787 90 G HN 0.121 nan 8.290 nan 0.000 0.622 91 F N 3.221 123.171 119.950 0.000 0.000 2.161 91 F HA -0.105 4.157 4.527 -0.442 0.000 0.300 91 F C 3.129 178.961 175.800 0.054 0.000 1.089 91 F CA 1.439 59.438 58.000 -0.003 0.000 1.282 91 F CB -1.458 37.489 39.000 -0.088 0.000 1.010 91 F HN 0.240 nan 8.300 nan 0.000 0.485 92 T N -3.240 111.455 114.554 0.236 0.000 2.759 92 T HA -0.190 3.782 4.350 -0.630 0.000 0.269 92 T C 1.849 176.719 174.700 0.285 0.000 1.042 92 T CA 1.966 64.199 62.100 0.223 0.000 1.140 92 T CB -1.055 67.921 68.868 0.180 0.000 0.864 92 T HN 0.212 nan 8.240 nan 0.000 0.455 93 T N 1.523 116.252 114.554 0.291 0.000 2.851 93 T HA -0.051 3.921 4.350 -0.630 0.000 0.262 93 T C 2.304 177.194 174.700 0.318 0.000 1.043 93 T CA 1.634 63.945 62.100 0.351 0.000 1.140 93 T CB -0.795 68.300 68.868 0.378 0.000 0.872 93 T HN 0.638 nan 8.240 nan 0.000 0.446 94 T N 1.932 116.662 114.554 0.294 0.000 2.821 94 T HA -0.073 3.899 4.350 -0.630 0.000 0.267 94 T C 2.000 176.825 174.700 0.207 0.000 1.046 94 T CA 1.039 63.271 62.100 0.220 0.000 1.139 94 T CB -0.454 68.511 68.868 0.162 0.000 0.871 94 T HN 0.164 nan 8.240 nan 0.000 0.454 95 L N 0.241 121.605 121.223 0.234 0.000 1.976 95 L HA 0.009 3.972 4.340 -0.630 0.000 0.209 95 L C 2.181 179.183 176.870 0.220 0.000 1.071 95 L CA 2.212 57.190 54.840 0.231 0.000 0.746 95 L CB -1.555 40.653 42.059 0.249 0.000 0.890 95 L HN 0.421 nan 8.230 nan 0.000 0.432 96 Y N 0.416 120.781 120.300 0.107 0.000 2.165 96 Y HA -0.263 3.908 4.550 -0.633 0.000 0.286 96 Y C 2.455 178.321 175.900 -0.056 0.000 1.155 96 Y CA 2.402 60.530 58.100 0.046 0.000 1.164 96 Y CB -0.790 37.675 38.460 0.008 0.000 0.978 96 Y HN 0.300 nan 8.280 nan 0.000 0.513 97 T N -0.803 113.830 114.554 0.131 0.000 2.746 97 T HA -0.172 3.800 4.350 -0.630 0.000 0.267 97 T C 2.100 176.717 174.700 -0.139 0.000 1.039 97 T CA 1.665 63.660 62.100 -0.174 0.000 1.142 97 T CB -0.403 68.141 68.868 -0.538 0.000 0.866 97 T HN 0.330 nan 8.240 nan 0.000 0.444 98 S N 1.296 117.000 115.700 0.007 0.000 2.382 98 S HA 0.046 4.138 4.470 -0.630 0.000 0.228 98 S C 2.005 176.641 174.600 0.060 0.000 1.027 98 S CA 0.775 59.031 58.200 0.092 0.000 0.991 98 S CB -0.413 62.886 63.200 0.164 0.000 0.823 98 S HN 0.371 nan 8.310 nan 0.000 0.469 99 L N 0.158 121.383 121.223 0.004 0.000 2.056 99 L HA -0.106 3.857 4.340 -0.630 0.000 0.207 99 L C 2.039 178.801 176.870 -0.179 0.000 1.078 99 L CA 1.338 56.128 54.840 -0.082 0.000 0.749 99 L CB -0.524 41.438 42.059 -0.162 0.000 0.901 99 L HN 0.336 nan 8.230 nan 0.000 0.433 100 H N -0.677 118.224 119.070 -0.281 0.000 2.551 100 H HA 0.158 4.335 4.556 -0.631 0.000 0.266 100 H C 1.589 176.750 175.328 -0.278 0.000 0.964 100 H CA 0.488 56.379 56.048 -0.262 0.000 1.180 100 H CB 0.195 29.700 29.762 -0.429 0.000 1.408 100 H HN 0.353 nan 8.280 nan 0.000 0.563 101 G N -0.223 108.395 108.800 -0.304 0.000 2.148 101 G HA2 -0.292 3.290 3.960 -0.630 0.000 0.254 101 G HA3 -0.292 3.290 3.960 -0.630 0.000 0.254 101 G C -0.191 174.451 174.900 -0.429 0.000 0.981 101 G CA 0.752 45.402 45.100 -0.750 0.000 0.670 101 G HN 0.663 nan 8.290 nan 0.000 0.528 102 Y N -3.948 116.108 120.300 -0.406 0.000 2.774 102 Y HA 0.611 4.787 4.550 -0.624 0.000 0.346 102 Y C -0.915 174.816 175.900 -0.281 0.000 1.222 102 Y CA -3.075 54.819 58.100 -0.343 0.000 1.088 102 Y CB 0.145 38.442 38.460 -0.272 0.000 1.354 102 Y HN 0.077 nan 8.280 nan 0.000 0.455 103 F N 3.109 122.991 119.950 -0.112 0.000 2.651 103 F HA 0.267 4.410 4.527 -0.639 0.000 0.347 103 F C 1.598 177.309 175.800 -0.149 0.000 1.284 103 F CA 0.138 58.092 58.000 -0.078 0.000 1.175 103 F CB 0.457 39.547 39.000 0.150 0.000 1.542 103 F HN 0.616 nan 8.300 nan 0.000 0.661 104 V N -0.500 119.086 119.914 -0.546 0.000 2.867 104 V HA -0.220 3.522 4.120 -0.630 0.000 0.260 104 V C 1.521 177.589 176.094 -0.044 0.000 1.099 104 V CA 1.617 63.662 62.300 -0.425 0.000 1.122 104 V CB -1.119 30.299 31.823 -0.676 0.000 0.708 104 V HN 0.593 nan 8.190 nan 0.000 0.490 105 F N 1.748 121.726 119.950 0.048 0.000 2.731 105 F HA 0.526 4.671 4.527 -0.637 0.000 0.304 105 F C 1.837 177.726 175.800 0.149 0.000 1.133 105 F CA 0.027 58.059 58.000 0.054 0.000 1.380 105 F CB -0.271 38.737 39.000 0.014 0.000 1.079 105 F HN 0.509 nan 8.300 nan 0.000 0.550 106 G N 1.799 110.864 108.800 0.442 0.000 2.622 106 G HA2 -0.311 3.272 3.960 -0.630 0.000 0.272 106 G HA3 -0.311 3.272 3.960 -0.630 0.000 0.272 106 G C -1.833 173.203 174.900 0.227 0.000 1.308 106 G CA -0.484 44.844 45.100 0.380 0.000 0.919 106 G HN 0.174 nan 8.290 nan 0.000 0.565 107 P HA -0.106 nan 4.420 nan 0.000 0.217 107 P C 2.108 179.367 177.300 -0.068 0.000 1.148 107 P CA 2.762 65.649 63.100 -0.355 0.000 0.828 107 P CB -0.126 31.259 31.700 -0.525 0.000 0.783 108 T N -2.004 112.537 114.554 -0.022 0.000 2.788 108 T HA -0.089 3.883 4.350 -0.630 0.000 0.268 108 T C 1.978 176.713 174.700 0.057 0.000 1.044 108 T CA 1.852 63.952 62.100 -0.001 0.000 1.139 108 T CB -1.244 67.609 68.868 -0.024 0.000 0.867 108 T HN 0.102 nan 8.240 nan 0.000 0.454 109 G N -0.177 108.726 108.800 0.172 0.000 2.402 109 G HA2 -0.196 3.386 3.960 -0.630 0.000 0.216 109 G HA3 -0.196 3.386 3.960 -0.630 0.000 0.216 109 G C 2.063 177.092 174.900 0.216 0.000 1.162 109 G CA 0.902 46.187 45.100 0.309 0.000 0.777 109 G HN 0.633 nan 8.290 nan 0.000 0.539 110 c N 0.766 119.342 118.600 -0.042 0.000 2.422 110 c HA -0.032 4.160 4.570 -0.630 0.000 0.279 110 c C 2.696 176.756 174.090 -0.051 0.000 1.305 110 c CA 1.269 57.397 56.329 -0.334 0.000 1.757 110 c CB -1.186 41.094 42.510 -0.384 0.000 1.962 110 c HN 0.378 nan 8.230 nan 0.000 0.499 111 N N 0.737 119.444 118.700 0.010 0.000 2.142 111 N HA -0.024 4.338 4.740 -0.630 0.000 0.186 111 N C 1.705 177.178 175.510 -0.062 0.000 1.023 111 N CA 1.364 54.414 53.050 0.000 0.000 0.852 111 N CB -0.572 37.929 38.487 0.023 0.000 0.998 111 N HN 0.538 nan 8.380 nan 0.000 0.424 112 L N 1.142 122.410 121.223 0.074 0.000 1.989 112 L HA -0.153 3.809 4.340 -0.630 0.000 0.211 112 L C 2.469 179.528 176.870 0.315 0.000 1.071 112 L CA 1.244 56.238 54.840 0.256 0.000 0.749 112 L CB -0.390 41.844 42.059 0.293 0.000 0.890 112 L HN 0.148 nan 8.230 nan 0.000 0.431 113 E N 0.283 120.627 120.200 0.239 0.000 2.058 113 E HA -0.190 3.782 4.350 -0.630 0.000 0.194 113 E C 2.074 178.728 176.600 0.089 0.000 0.997 113 E CA 1.576 58.127 56.400 0.252 0.000 0.801 113 E CB -0.201 29.715 29.700 0.360 0.000 0.746 113 E HN 0.491 nan 8.360 nan 0.000 0.450 114 G N 0.074 108.787 108.800 -0.145 0.000 2.394 114 G HA2 -0.239 3.343 3.960 -0.630 0.000 0.215 114 G HA3 -0.239 3.343 3.960 -0.630 0.000 0.215 114 G C 1.519 175.924 174.900 -0.825 0.000 1.165 114 G CA 0.495 45.304 45.100 -0.485 0.000 0.784 114 G HN 0.285 nan 8.290 nan 0.000 0.535 115 F N 1.336 120.634 119.950 -1.086 0.000 2.026 115 F HA -0.037 4.104 4.527 -0.643 0.000 0.296 115 F C 2.343 177.886 175.800 -0.428 0.000 1.133 115 F CA 1.458 59.001 58.000 -0.761 0.000 1.188 115 F CB -0.562 38.021 39.000 -0.696 0.000 0.968 115 F HN 0.115 nan 8.300 nan 0.000 0.476 116 F N 0.478 120.350 119.950 -0.131 0.000 2.250 116 F HA -0.114 4.132 4.527 -0.468 0.000 0.301 116 F C 2.472 178.171 175.800 -0.168 0.000 1.077 116 F CA 1.075 58.976 58.000 -0.166 0.000 1.348 116 F CB -1.503 37.516 39.000 0.031 0.000 1.040 116 F HN 0.116 nan 8.300 nan 0.000 0.509 117 A N -0.320 122.536 122.820 0.060 0.000 1.854 117 A HA -0.138 3.804 4.320 -0.630 0.000 0.214 117 A C 2.285 179.897 177.584 0.046 0.000 1.192 117 A CA 2.112 54.219 52.037 0.116 0.000 0.611 117 A CB -1.295 17.797 19.000 0.153 0.000 0.832 117 A HN 0.303 nan 8.150 nan 0.000 0.442 118 T N 0.310 114.832 114.554 -0.053 0.000 2.720 118 T HA -0.168 3.804 4.350 -0.630 0.000 0.268 118 T C 1.848 176.402 174.700 -0.243 0.000 1.037 118 T CA 1.634 63.678 62.100 -0.093 0.000 1.144 118 T CB -0.416 68.468 68.868 0.026 0.000 0.864 118 T HN 0.297 nan 8.240 nan 0.000 0.444 119 L N 1.241 122.216 121.223 -0.414 0.000 2.017 119 L HA 0.074 4.036 4.340 -0.630 0.000 0.208 119 L C 2.609 179.273 176.870 -0.343 0.000 1.073 119 L CA 2.100 56.635 54.840 -0.509 0.000 0.745 119 L CB -1.138 40.458 42.059 -0.773 0.000 0.894 119 L HN 0.290 nan 8.230 nan 0.000 0.432 120 G N -1.266 107.419 108.800 -0.190 0.000 2.421 120 G HA2 -0.203 3.380 3.960 -0.630 0.000 0.216 120 G HA3 -0.203 3.380 3.960 -0.630 0.000 0.216 120 G C 1.504 176.375 174.900 -0.049 0.000 1.171 120 G CA 0.591 45.632 45.100 -0.098 0.000 0.775 120 G HN 0.599 nan 8.290 nan 0.000 0.543 121 G N 0.466 109.250 108.800 -0.027 0.000 2.421 121 G HA2 -0.134 3.449 3.960 -0.630 0.000 0.216 121 G HA3 -0.134 3.449 3.960 -0.630 0.000 0.216 121 G C 1.675 176.444 174.900 -0.218 0.000 1.171 121 G CA 1.096 46.082 45.100 -0.189 0.000 0.775 121 G HN 0.342 nan 8.290 nan 0.000 0.543 122 E N 0.416 120.476 120.200 -0.233 0.000 2.106 122 E HA -0.032 3.940 4.350 -0.630 0.000 0.192 122 E C 2.581 179.148 176.600 -0.055 0.000 0.984 122 E CA 0.374 56.705 56.400 -0.115 0.000 0.806 122 E CB -0.242 29.396 29.700 -0.103 0.000 0.750 122 E HN 0.512 nan 8.360 nan 0.000 0.458 123 I N 0.911 121.359 120.570 -0.204 0.000 2.286 123 I HA -0.267 3.525 4.170 -0.630 0.000 0.248 123 I C 2.352 178.385 176.117 -0.139 0.000 1.115 123 I CA 1.048 62.181 61.300 -0.279 0.000 1.392 123 I CB -0.204 37.475 38.000 -0.535 0.000 1.065 123 I HN 0.004 nan 8.210 nan 0.000 0.418 124 A N 0.448 123.217 122.820 -0.086 0.000 1.898 124 A HA -0.162 3.780 4.320 -0.630 0.000 0.216 124 A C 2.355 179.843 177.584 -0.160 0.000 1.181 124 A CA 1.165 53.190 52.037 -0.020 0.000 0.620 124 A CB -0.682 18.421 19.000 0.171 0.000 0.819 124 A HN 0.399 nan 8.150 nan 0.000 0.442 125 L N -1.759 119.274 121.223 -0.317 0.000 1.994 125 L HA -0.188 3.774 4.340 -0.630 0.000 0.208 125 L C 2.500 179.054 176.870 -0.527 0.000 1.071 125 L CA 1.908 56.308 54.840 -0.734 0.000 0.745 125 L CB -0.452 41.150 42.059 -0.760 0.000 0.892 125 L HN 0.675 nan 8.230 nan 0.000 0.431 126 W N -0.316 120.844 121.300 -0.234 0.000 2.425 126 W HA -0.126 4.153 4.660 -0.636 0.000 0.277 126 W C 2.768 179.257 176.519 -0.050 0.000 1.231 126 W CA 0.882 58.143 57.345 -0.140 0.000 1.248 126 W CB -0.364 28.964 29.460 -0.221 0.000 1.117 126 W HN 0.095 nan 8.180 nan 0.000 0.568 127 S N 0.617 116.371 115.700 0.090 0.000 2.382 127 S HA -0.152 3.940 4.470 -0.630 0.000 0.228 127 S C 1.831 176.460 174.600 0.048 0.000 1.027 127 S CA 1.061 59.313 58.200 0.087 0.000 0.991 127 S CB -0.546 62.668 63.200 0.023 0.000 0.823 127 S HN 0.203 nan 8.310 nan 0.000 0.469 128 L N 1.069 122.257 121.223 -0.060 0.000 2.079 128 L HA -0.114 3.848 4.340 -0.630 0.000 0.210 128 L C 2.273 179.124 176.870 -0.032 0.000 1.081 128 L CA 0.853 55.643 54.840 -0.084 0.000 0.752 128 L CB -0.747 41.177 42.059 -0.225 0.000 0.896 128 L HN 0.223 nan 8.230 nan 0.000 0.433 129 V N -0.830 119.077 119.914 -0.012 0.000 2.261 129 V HA -0.253 3.489 4.120 -0.630 0.000 0.246 129 V C 2.439 178.635 176.094 0.171 0.000 1.047 129 V CA 1.561 63.908 62.300 0.078 0.000 1.015 129 V CB -0.350 31.582 31.823 0.182 0.000 0.642 129 V HN 0.173 nan 8.190 nan 0.000 0.446 130 V N -0.246 119.818 119.914 0.250 0.000 2.324 130 V HA -0.289 3.454 4.120 -0.630 0.000 0.250 130 V C 2.328 178.514 176.094 0.152 0.000 1.060 130 V CA 2.092 64.549 62.300 0.262 0.000 1.042 130 V CB -0.505 31.514 31.823 0.328 0.000 0.650 130 V HN 0.439 nan 8.190 nan 0.000 0.450 131 L N -0.392 120.886 121.223 0.092 0.000 2.056 131 L HA -0.137 3.825 4.340 -0.630 0.000 0.207 131 L C 2.716 179.594 176.870 0.013 0.000 1.078 131 L CA 1.535 56.388 54.840 0.022 0.000 0.749 131 L CB -0.756 41.313 42.059 0.016 0.000 0.901 131 L HN 0.376 nan 8.230 nan 0.000 0.433 132 A N 0.242 123.092 122.820 0.049 0.000 1.933 132 A HA -0.194 3.748 4.320 -0.630 0.000 0.218 132 A C 2.168 179.819 177.584 0.111 0.000 1.175 132 A CA 1.522 53.600 52.037 0.069 0.000 0.628 132 A CB -0.624 18.418 19.000 0.070 0.000 0.814 132 A HN 0.372 nan 8.150 nan 0.000 0.444 133 I N -0.745 119.907 120.570 0.136 0.000 2.252 133 I HA -0.196 3.597 4.170 -0.630 0.000 0.245 133 I C 2.636 178.823 176.117 0.118 0.000 1.102 133 I CA 1.463 62.900 61.300 0.228 0.000 1.385 133 I CB -0.275 37.881 38.000 0.260 0.000 1.064 133 I HN 0.412 nan 8.210 nan 0.000 0.414 134 E N 1.344 121.457 120.200 -0.145 0.000 2.077 134 E HA -0.221 3.751 4.350 -0.630 0.000 0.193 134 E C 2.268 178.703 176.600 -0.275 0.000 0.989 134 E CA 1.209 57.252 56.400 -0.595 0.000 0.800 134 E CB 0.081 29.298 29.700 -0.804 0.000 0.746 134 E HN 0.272 nan 8.360 nan 0.000 0.452 135 R N -0.010 120.430 120.500 -0.100 0.000 2.092 135 R HA -0.142 3.820 4.340 -0.630 0.000 0.231 135 R C 2.237 178.562 176.300 0.042 0.000 1.119 135 R CA 1.035 57.116 56.100 -0.032 0.000 0.970 135 R CB -1.461 28.845 30.300 0.011 0.000 0.864 135 R HN 0.346 nan 8.270 nan 0.000 0.440 136 Y N 1.441 121.718 120.300 -0.038 0.000 2.089 136 Y HA -0.180 3.992 4.550 -0.630 0.000 0.282 136 Y C 2.223 178.133 175.900 0.017 0.000 1.139 136 Y CA 1.131 59.231 58.100 0.000 0.000 1.123 136 Y CB -0.691 37.805 38.460 0.059 0.000 0.980 136 Y HN -0.226 nan 8.280 nan 0.000 0.493 137 V N -0.473 119.356 119.914 -0.141 0.000 2.287 137 V HA -0.314 3.428 4.120 -0.630 0.000 0.248 137 V C 2.431 178.431 176.094 -0.156 0.000 1.053 137 V CA 1.985 64.175 62.300 -0.183 0.000 1.027 137 V CB -0.905 30.975 31.823 0.095 0.000 0.646 137 V HN 0.373 nan 8.190 nan 0.000 0.447 138 V N -0.794 119.029 119.914 -0.150 0.000 2.667 138 V HA -0.088 3.654 4.120 -0.630 0.000 0.252 138 V C 2.015 178.056 176.094 -0.089 0.000 1.065 138 V CA 1.315 63.535 62.300 -0.132 0.000 1.083 138 V CB 0.220 31.955 31.823 -0.147 0.000 0.692 138 V HN 0.436 nan 8.190 nan 0.000 0.468 139 V N -1.993 117.881 119.914 -0.067 0.000 3.644 139 V HA 0.030 3.772 4.120 -0.630 0.000 0.267 139 V C 1.468 177.544 176.094 -0.031 0.000 1.277 139 V CA 1.064 63.342 62.300 -0.037 0.000 1.096 139 V CB 0.433 32.249 31.823 -0.013 0.000 0.828 139 V HN 0.658 nan 8.190 nan 0.000 0.446 140 C N -1.533 117.728 119.300 -0.065 0.000 3.724 140 C HA 0.319 4.401 4.460 -0.630 0.000 0.327 140 C C 1.195 176.126 174.990 -0.097 0.000 1.490 140 C CA -1.016 57.969 59.018 -0.056 0.000 1.825 140 C CB -0.187 27.549 27.740 -0.007 0.000 2.613 140 C HN 0.504 nan 8.230 nan 0.000 0.692 141 K N 1.051 121.374 120.400 -0.128 0.000 3.078 141 K HA -0.210 3.732 4.320 -0.630 0.000 0.261 141 K C -1.185 175.371 176.600 -0.074 0.000 0.947 141 K CA 0.871 57.108 56.287 -0.084 0.000 0.702 141 K CB -1.225 31.250 32.500 -0.042 0.000 1.318 141 K HN 0.526 nan 8.250 nan 0.000 0.473 142 P HA -0.242 nan 4.420 nan 0.000 0.199 142 P C 1.253 178.538 177.300 -0.025 0.000 1.118 142 P CA 0.969 64.011 63.100 -0.097 0.000 0.913 142 P CB -0.023 31.565 31.700 -0.187 0.000 0.738 143 M N -0.163 119.419 119.600 -0.030 0.000 5.990 143 M HA -0.248 3.854 4.480 -0.630 0.000 0.330 143 M C 1.770 178.071 176.300 0.002 0.000 0.855 143 M CA 2.682 57.961 55.300 -0.034 0.000 0.997 143 M CB -2.477 30.035 32.600 -0.148 0.000 1.275 143 M HN 0.430 nan 8.290 nan 0.000 0.885 144 S N -2.584 113.158 115.700 0.070 0.000 4.140 144 S HA 0.254 4.346 4.470 -0.630 0.000 0.286 144 S C -0.077 174.609 174.600 0.143 0.000 1.074 144 S CA -0.369 57.879 58.200 0.079 0.000 1.289 144 S CB 1.648 64.875 63.200 0.046 0.000 1.584 144 S HN 0.529 nan 8.310 nan 0.000 0.675 145 N N 0.669 119.449 118.700 0.134 0.000 2.761 145 N HA 0.359 4.721 4.740 -0.630 0.000 0.317 145 N C -0.833 174.766 175.510 0.148 0.000 1.546 145 N CA -0.535 52.577 53.050 0.105 0.000 1.015 145 N CB -0.007 38.511 38.487 0.052 0.000 1.343 145 N HN 0.458 nan 8.380 nan 0.000 0.504 146 F N -0.217 119.709 119.950 -0.039 0.000 2.450 146 F HA 0.652 4.801 4.527 -0.631 0.000 0.328 146 F C -0.276 175.480 175.800 -0.075 0.000 1.068 146 F CA -1.537 56.431 58.000 -0.053 0.000 1.007 146 F CB 0.711 39.670 39.000 -0.067 0.000 1.251 146 F HN -0.162 nan 8.300 nan 0.000 0.492 147 R N 2.525 122.727 120.500 -0.497 0.000 2.275 147 R HA 0.328 4.290 4.340 -0.630 0.000 0.326 147 R C -1.560 174.299 176.300 -0.734 0.000 0.973 147 R CA -0.871 54.894 56.100 -0.559 0.000 0.854 147 R CB -0.242 29.939 30.300 -0.198 0.000 1.156 147 R HN 0.685 nan 8.270 nan 0.000 0.487 148 F N 4.766 124.110 119.950 -1.010 0.000 2.662 148 F HA 0.387 4.535 4.527 -0.632 0.000 0.365 148 F C 0.624 176.252 175.800 -0.286 0.000 1.222 148 F CA -0.182 57.411 58.000 -0.679 0.000 1.315 148 F CB -0.315 38.413 39.000 -0.452 0.000 1.711 148 F HN 0.608 nan 8.300 nan 0.000 0.651 149 G N 1.965 110.751 108.800 -0.024 0.000 2.630 149 G HA2 0.088 3.671 3.960 -0.630 0.000 0.223 149 G HA3 0.088 3.671 3.960 -0.630 0.000 0.223 149 G C 0.797 175.743 174.900 0.077 0.000 1.434 149 G CA -0.290 44.851 45.100 0.067 0.000 1.057 149 G HN 0.399 nan 8.290 nan 0.000 0.570 150 E N 0.260 120.483 120.200 0.039 0.000 2.085 150 E HA -0.171 3.801 4.350 -0.630 0.000 0.194 150 E C 2.343 178.848 176.600 -0.159 0.000 0.994 150 E CA 1.113 57.474 56.400 -0.065 0.000 0.801 150 E CB -0.065 29.660 29.700 0.042 0.000 0.743 150 E HN 0.357 nan 8.360 nan 0.000 0.453 151 N N 0.659 119.326 118.700 -0.056 0.000 2.069 151 N HA -0.171 4.192 4.740 -0.630 0.000 0.191 151 N C 1.738 177.122 175.510 -0.210 0.000 1.031 151 N CA 1.359 54.343 53.050 -0.111 0.000 0.852 151 N CB -0.576 37.868 38.487 -0.072 0.000 1.018 151 N HN 0.344 nan 8.380 nan 0.000 0.423 152 H N 0.890 119.798 119.070 -0.270 0.000 2.457 152 H HA 0.148 4.326 4.556 -0.630 0.000 0.294 152 H C 2.068 177.187 175.328 -0.349 0.000 1.064 152 H CA 1.035 56.823 56.048 -0.435 0.000 1.330 152 H CB -0.234 28.988 29.762 -0.899 0.000 1.395 152 H HN 0.291 nan 8.280 nan 0.000 0.541 153 A N 1.271 123.995 122.820 -0.160 0.000 1.865 153 A HA -0.163 3.779 4.320 -0.630 0.000 0.217 153 A C 2.120 179.569 177.584 -0.225 0.000 1.191 153 A CA 1.671 53.590 52.037 -0.197 0.000 0.623 153 A CB -0.499 18.078 19.000 -0.705 0.000 0.826 153 A HN 0.259 nan 8.150 nan 0.000 0.444 154 I N -0.608 119.775 120.570 -0.311 0.000 2.127 154 I HA -0.253 3.539 4.170 -0.630 0.000 0.241 154 I C 2.511 178.611 176.117 -0.028 0.000 1.075 154 I CA 1.472 62.699 61.300 -0.122 0.000 1.334 154 I CB -1.448 36.493 38.000 -0.098 0.000 1.040 154 I HN 0.252 nan 8.210 nan 0.000 0.405 155 M N 0.866 120.414 119.600 -0.085 0.000 2.213 155 M HA -0.091 4.012 4.480 -0.630 0.000 0.263 155 M C 2.380 178.711 176.300 0.052 0.000 1.062 155 M CA 1.591 56.861 55.300 -0.051 0.000 1.105 155 M CB -1.950 30.547 32.600 -0.171 0.000 1.385 155 M HN 0.335 nan 8.290 nan 0.000 0.417 156 G N -0.501 108.338 108.800 0.065 0.000 2.404 156 G HA2 -0.091 3.491 3.960 -0.630 0.000 0.215 156 G HA3 -0.091 3.491 3.960 -0.630 0.000 0.215 156 G C 1.688 176.768 174.900 0.300 0.000 1.174 156 G CA 0.849 46.073 45.100 0.206 0.000 0.780 156 G HN 0.343 nan 8.290 nan 0.000 0.537 157 V N 1.694 121.758 119.914 0.250 0.000 2.261 157 V HA -0.154 3.588 4.120 -0.630 0.000 0.246 157 V C 3.371 179.693 176.094 0.380 0.000 1.047 157 V CA 2.123 64.614 62.300 0.318 0.000 1.015 157 V CB -0.992 31.017 31.823 0.310 0.000 0.642 157 V HN 0.474 nan 8.190 nan 0.000 0.446 158 A N -0.385 122.600 122.820 0.274 0.000 1.917 158 A HA -0.293 3.649 4.320 -0.630 0.000 0.219 158 A C 2.118 179.863 177.584 0.269 0.000 1.182 158 A CA 2.275 54.458 52.037 0.243 0.000 0.633 158 A CB -0.810 18.268 19.000 0.129 0.000 0.819 158 A HN 0.550 nan 8.150 nan 0.000 0.448 159 F N 2.096 122.103 119.950 0.094 0.000 2.065 159 F HA -0.251 3.900 4.527 -0.627 0.000 0.298 159 F C 2.768 178.562 175.800 -0.009 0.000 1.112 159 F CA 2.678 60.695 58.000 0.028 0.000 1.212 159 F CB -0.966 38.056 39.000 0.037 0.000 0.975 159 F HN 0.364 nan 8.300 nan 0.000 0.476 160 T N -2.557 111.985 114.554 -0.021 0.000 2.759 160 T HA -0.296 3.676 4.350 -0.630 0.000 0.269 160 T C 1.817 176.315 174.700 -0.337 0.000 1.042 160 T CA 1.651 63.625 62.100 -0.210 0.000 1.140 160 T CB -1.285 67.559 68.868 -0.040 0.000 0.864 160 T HN 0.511 nan 8.240 nan 0.000 0.455 161 W N 0.913 122.123 121.300 -0.150 0.000 2.418 161 W HA 0.186 4.451 4.660 -0.657 0.000 0.292 161 W C 2.624 179.022 176.519 -0.201 0.000 1.213 161 W CA 0.187 57.444 57.345 -0.147 0.000 1.283 161 W CB -0.557 28.853 29.460 -0.084 0.000 1.119 161 W HN 0.072 nan 8.180 nan 0.000 0.542 162 V N 0.213 120.103 119.914 -0.041 0.000 2.261 162 V HA -0.353 3.390 4.120 -0.630 0.000 0.246 162 V C 2.299 178.215 176.094 -0.296 0.000 1.047 162 V CA 1.588 63.814 62.300 -0.124 0.000 1.015 162 V CB -0.865 30.887 31.823 -0.118 0.000 0.642 162 V HN 0.073 nan 8.190 nan 0.000 0.446 163 M N 0.124 119.332 119.600 -0.652 0.000 2.067 163 M HA -0.128 3.974 4.480 -0.630 0.000 0.260 163 M C 2.480 178.473 176.300 -0.511 0.000 1.069 163 M CA 2.360 57.152 55.300 -0.847 0.000 1.117 163 M CB -1.675 29.652 32.600 -2.122 0.000 1.334 163 M HN 0.398 nan 8.290 nan 0.000 0.407 164 A N 0.138 122.670 122.820 -0.479 0.000 1.948 164 A HA -0.156 3.786 4.320 -0.630 0.000 0.220 164 A C 2.323 179.746 177.584 -0.269 0.000 1.177 164 A CA 1.492 53.333 52.037 -0.327 0.000 0.636 164 A CB -0.991 17.782 19.000 -0.377 0.000 0.815 164 A HN 0.503 nan 8.150 nan 0.000 0.449 165 L N -1.155 119.973 121.223 -0.158 0.000 2.217 165 L HA -0.086 3.877 4.340 -0.630 0.000 0.211 165 L C 2.939 179.828 176.870 0.032 0.000 1.107 165 L CA 0.715 55.547 54.840 -0.012 0.000 0.783 165 L CB -0.403 41.709 42.059 0.089 0.000 0.919 165 L HN 0.418 nan 8.230 nan 0.000 0.442 166 A N -1.246 121.569 122.820 -0.009 0.000 2.070 166 A HA -0.240 3.702 4.320 -0.630 0.000 0.220 166 A C 2.381 180.072 177.584 0.178 0.000 1.159 166 A CA 1.703 53.819 52.037 0.133 0.000 0.656 166 A CB -0.830 18.276 19.000 0.176 0.000 0.800 166 A HN 0.588 nan 8.150 nan 0.000 0.453 167 C N -2.108 117.081 119.300 -0.184 0.000 2.513 167 C HA 0.520 4.602 4.460 -0.630 0.000 0.292 167 C C 2.970 178.021 174.990 0.102 0.000 1.359 167 C CA 0.908 59.768 59.018 -0.265 0.000 1.778 167 C CB -0.674 26.479 27.740 -0.977 0.000 2.180 167 C HN 0.632 nan 8.230 nan 0.000 0.509 168 A N 0.252 123.081 122.820 0.015 0.000 1.975 168 A HA 0.379 4.321 4.320 -0.630 0.000 0.215 168 A C 2.308 180.136 177.584 0.406 0.000 1.170 168 A CA 1.609 53.724 52.037 0.131 0.000 0.656 168 A CB -0.768 18.043 19.000 -0.315 0.000 0.821 168 A HN 0.735 nan 8.150 nan 0.000 0.449 169 A N 0.347 123.385 122.820 0.365 0.000 1.898 169 A HA 0.147 4.089 4.320 -0.630 0.000 0.214 169 A C 0.134 177.817 177.584 0.164 0.000 1.183 169 A CA 1.255 53.488 52.037 0.326 0.000 0.622 169 A CB -1.446 17.702 19.000 0.247 0.000 0.824 169 A HN 0.384 nan 8.150 nan 0.000 0.444 170 P HA -0.177 nan 4.420 nan 0.000 0.218 170 P C -1.410 175.871 177.300 -0.031 0.000 1.154 170 P CA 2.129 65.333 63.100 0.173 0.000 0.872 170 P CB -0.758 31.193 31.700 0.418 0.000 0.790 171 P HA -0.049 nan 4.420 nan 0.000 0.234 171 P C 1.221 178.374 177.300 -0.245 0.000 1.167 171 P CA 1.036 63.822 63.100 -0.524 0.000 0.763 171 P CB -0.349 30.698 31.700 -1.088 0.000 0.835 172 L N -0.313 120.873 121.223 -0.061 0.000 2.375 172 L HA 0.028 3.990 4.340 -0.630 0.000 0.215 172 L C 1.785 178.636 176.870 -0.032 0.000 1.108 172 L CA 0.771 55.603 54.840 -0.013 0.000 0.830 172 L CB -0.033 42.002 42.059 -0.041 0.000 0.959 172 L HN -0.115 nan 8.230 nan 0.000 0.457 173 V N -4.003 115.902 119.914 -0.016 0.000 3.006 173 V HA 0.656 4.399 4.120 -0.630 0.000 0.357 173 V C 0.789 176.893 176.094 0.016 0.000 1.377 173 V CA 0.255 62.553 62.300 -0.002 0.000 1.198 173 V CB 0.071 31.897 31.823 0.006 0.000 1.216 173 V HN 0.369 nan 8.190 nan 0.000 0.520 174 G N -0.741 108.069 108.800 0.018 0.000 2.316 174 G HA2 -0.251 3.331 3.960 -0.630 0.000 0.203 174 G HA3 -0.251 3.331 3.960 -0.630 0.000 0.203 174 G C -0.366 174.615 174.900 0.135 0.000 0.999 174 G CA -0.056 45.075 45.100 0.052 0.000 0.649 174 G HN 0.694 nan 8.290 nan 0.000 0.489 175 W N 2.657 123.886 121.300 -0.118 0.000 2.288 175 W HA 0.685 4.968 4.660 -0.628 0.000 0.325 175 W C 0.661 176.980 176.519 -0.334 0.000 1.019 175 W CA -0.120 57.153 57.345 -0.119 0.000 1.403 175 W CB 0.091 29.532 29.460 -0.032 0.000 1.226 175 W HN 1.020 nan 8.180 nan 0.000 0.391 176 S N 3.074 118.701 115.700 -0.121 0.000 3.795 176 S HA -0.167 3.925 4.470 -0.630 0.000 0.639 176 S C -0.498 173.870 174.600 -0.388 0.000 2.014 176 S CA 1.172 59.143 58.200 -0.381 0.000 2.183 176 S CB -0.571 62.019 63.200 -1.017 0.000 0.328 176 S HN 1.003 nan 8.310 nan 0.000 1.794 177 R N -0.265 119.960 120.500 -0.458 0.000 2.709 177 R HA 0.556 4.518 4.340 -0.630 0.000 0.270 177 R C -1.932 174.113 176.300 -0.425 0.000 1.038 177 R CA -1.038 54.826 56.100 -0.393 0.000 0.872 177 R CB -0.000 30.198 30.300 -0.170 0.000 1.259 177 R HN 0.483 nan 8.270 nan 0.000 0.473 178 Y N 1.320 121.570 120.300 -0.085 0.000 2.335 178 Y HA 0.541 4.723 4.550 -0.613 0.000 0.331 178 Y C 0.554 176.462 175.900 0.014 0.000 1.094 178 Y CA -0.294 57.787 58.100 -0.032 0.000 1.253 178 Y CB 0.948 39.406 38.460 -0.004 0.000 1.203 178 Y HN 0.473 nan 8.280 nan 0.000 0.508 179 I N 5.132 125.822 120.570 0.200 0.000 2.802 179 I HA 0.448 4.240 4.170 -0.630 0.000 0.298 179 I C -2.784 173.435 176.117 0.169 0.000 1.176 179 I CA -2.800 58.609 61.300 0.182 0.000 1.025 179 I CB 2.815 40.904 38.000 0.149 0.000 1.243 179 I HN 0.332 nan 8.210 nan 0.000 0.424 180 P HA 0.150 nan 4.420 nan 0.000 0.267 180 P C -1.487 175.907 177.300 0.157 0.000 1.200 180 P CA 0.168 63.374 63.100 0.177 0.000 0.772 180 P CB 0.441 32.208 31.700 0.111 0.000 0.855 181 E N 0.837 121.194 120.200 0.262 0.000 2.359 181 E HA 0.488 4.460 4.350 -0.630 0.000 0.266 181 E C 0.730 177.507 176.600 0.295 0.000 0.920 181 E CA -0.735 55.832 56.400 0.279 0.000 0.788 181 E CB 1.641 31.624 29.700 0.472 0.000 1.279 181 E HN 0.558 nan 8.360 nan 0.000 0.438 182 G N 1.591 110.585 108.800 0.322 0.000 2.665 182 G HA2 -0.397 3.185 3.960 -0.630 0.000 0.326 182 G HA3 -0.397 3.185 3.960 -0.630 0.000 0.326 182 G C 0.793 175.786 174.900 0.155 0.000 1.231 182 G CA 0.958 46.217 45.100 0.265 0.000 0.992 182 G HN 0.585 nan 8.290 nan 0.000 0.549 183 M N 1.347 120.985 119.600 0.063 0.000 2.682 183 M HA 0.075 4.177 4.480 -0.630 0.000 0.235 183 M C 1.008 177.360 176.300 0.086 0.000 1.114 183 M CA 1.433 56.718 55.300 -0.025 0.000 1.053 183 M CB -0.093 32.338 32.600 -0.282 0.000 1.599 183 M HN 0.524 nan 8.290 nan 0.000 0.520 184 Q N -2.391 117.490 119.800 0.135 0.000 2.493 184 Q HA -0.213 3.749 4.340 -0.630 0.000 0.260 184 Q C 0.317 176.412 176.000 0.158 0.000 0.905 184 Q CA 0.796 56.694 55.803 0.158 0.000 1.140 184 Q CB -2.937 25.819 28.738 0.030 0.000 1.435 184 Q HN 0.633 nan 8.270 nan 0.000 0.581 185 C N 0.374 119.785 119.300 0.185 0.000 3.000 185 C HA 0.407 4.489 4.460 -0.630 0.000 0.286 185 C C 1.043 176.172 174.990 0.232 0.000 1.343 185 C CA 0.415 59.447 59.018 0.022 0.000 1.742 185 C CB -0.152 27.668 27.740 0.135 0.000 2.200 185 C HN 0.580 nan 8.230 nan 0.000 0.621 186 S N -1.241 114.731 115.700 0.454 0.000 2.579 186 S HA 0.709 4.801 4.470 -0.630 0.000 0.272 186 S C -1.223 173.664 174.600 0.478 0.000 1.141 186 S CA -0.462 57.974 58.200 0.393 0.000 0.843 186 S CB 1.139 64.347 63.200 0.014 0.000 1.122 186 S HN 0.208 nan 8.310 nan 0.000 0.468 187 c N 1.278 120.097 118.600 0.365 0.000 2.507 187 c HA 0.997 5.190 4.570 -0.630 0.000 0.319 187 c C 0.872 175.145 174.090 0.305 0.000 1.208 187 c CA 0.211 56.711 56.329 0.286 0.000 1.619 187 c CB 0.837 43.424 42.510 0.129 0.000 2.230 187 c HN 1.253 nan 8.230 nan 0.000 0.492 188 G N 2.197 111.224 108.800 0.377 0.000 2.949 188 G HA2 0.639 4.221 3.960 -0.630 0.000 0.285 188 G HA3 0.639 4.221 3.960 -0.630 0.000 0.285 188 G C -0.836 174.216 174.900 0.253 0.000 1.395 188 G CA -0.478 44.887 45.100 0.443 0.000 0.901 188 G HN 0.524 nan 8.290 nan 0.000 0.519 189 I N 0.953 121.542 120.570 0.032 0.000 2.892 189 I HA 0.055 3.847 4.170 -0.630 0.000 0.287 189 I C 0.149 175.809 176.117 -0.763 0.000 1.205 189 I CA -0.369 60.700 61.300 -0.385 0.000 1.409 189 I CB 1.196 39.063 38.000 -0.220 0.000 1.367 189 I HN 0.376 nan 8.210 nan 0.000 0.597 190 D N 5.450 125.586 120.400 -0.440 0.000 2.416 190 D HA 0.008 4.270 4.640 -0.630 0.000 0.240 190 D C 0.247 176.445 176.300 -0.169 0.000 1.250 190 D CA 0.070 53.953 54.000 -0.194 0.000 0.967 190 D CB 0.045 40.823 40.800 -0.037 0.000 1.059 190 D HN 0.269 nan 8.370 nan 0.000 0.512 191 Y N 1.944 122.320 120.300 0.126 0.000 2.457 191 Y HA 0.095 4.265 4.550 -0.632 0.000 0.263 191 Y C 1.150 177.043 175.900 -0.012 0.000 1.164 191 Y CA -0.266 57.883 58.100 0.081 0.000 1.274 191 Y CB -0.466 37.914 38.460 -0.134 0.000 1.097 191 Y HN 0.373 nan 8.280 nan 0.000 0.523 192 Y N 0.713 121.115 120.300 0.169 0.000 2.314 192 Y HA 0.034 4.205 4.550 -0.632 0.000 0.294 192 Y C 1.271 177.104 175.900 -0.111 0.000 1.119 192 Y CA 0.694 58.774 58.100 -0.034 0.000 1.179 192 Y CB -0.081 38.286 38.460 -0.154 0.000 1.025 192 Y HN -0.019 nan 8.280 nan 0.000 0.541 193 T N -4.059 110.594 114.554 0.165 0.000 2.901 193 T HA 0.360 4.332 4.350 -0.630 0.000 0.293 193 T C -2.466 172.336 174.700 0.171 0.000 1.084 193 T CA -2.278 59.908 62.100 0.143 0.000 1.008 193 T CB 2.415 71.390 68.868 0.177 0.000 1.170 193 T HN -0.334 nan 8.240 nan 0.000 0.509 194 P HA 0.039 nan 4.420 nan 0.000 0.219 194 P C 0.565 177.985 177.300 0.201 0.000 1.154 194 P CA 0.482 63.671 63.100 0.148 0.000 0.826 194 P CB -0.319 31.431 31.700 0.083 0.000 0.795 195 H N 0.985 120.103 119.070 0.080 0.000 2.000 195 H HA -0.164 4.015 4.556 -0.629 0.000 0.321 195 H C 0.527 175.899 175.328 0.074 0.000 0.878 195 H CA -0.011 56.078 56.048 0.068 0.000 1.061 195 H CB -0.335 29.466 29.762 0.064 0.000 1.579 195 H HN 0.234 nan 8.280 nan 0.000 0.316 196 E N 2.257 122.429 120.200 -0.047 0.000 2.284 196 E HA -0.227 3.745 4.350 -0.630 0.000 0.200 196 E C 1.497 178.045 176.600 -0.085 0.000 1.008 196 E CA 1.615 57.997 56.400 -0.031 0.000 0.829 196 E CB 0.037 29.723 29.700 -0.023 0.000 0.744 196 E HN 0.747 nan 8.360 nan 0.000 0.491 197 E N -0.031 120.011 120.200 -0.265 0.000 2.265 197 E HA -0.100 3.872 4.350 -0.630 0.000 0.196 197 E C 1.655 178.217 176.600 -0.064 0.000 0.996 197 E CA 1.580 57.857 56.400 -0.205 0.000 0.832 197 E CB -0.173 29.333 29.700 -0.323 0.000 0.756 197 E HN 0.345 nan 8.360 nan 0.000 0.491 198 T N -2.499 112.065 114.554 0.018 0.000 3.132 198 T HA 0.149 4.122 4.350 -0.630 0.000 0.274 198 T C 0.129 174.983 174.700 0.258 0.000 1.011 198 T CA -0.592 61.602 62.100 0.157 0.000 0.899 198 T CB -0.134 68.868 68.868 0.223 0.000 1.089 198 T HN -0.031 nan 8.240 nan 0.000 0.543 199 N N 2.560 121.387 118.700 0.211 0.000 2.705 199 N HA -0.179 4.184 4.740 -0.630 0.000 0.255 199 N C 0.289 176.035 175.510 0.393 0.000 1.008 199 N CA 0.511 53.742 53.050 0.302 0.000 0.742 199 N CB -1.089 37.597 38.487 0.333 0.000 0.906 199 N HN 0.449 nan 8.380 nan 0.000 0.541 200 N N 1.278 120.146 118.700 0.279 0.000 2.018 200 N HA -0.181 4.181 4.740 -0.630 0.000 0.196 200 N C 1.682 177.387 175.510 0.327 0.000 1.043 200 N CA 1.609 54.809 53.050 0.251 0.000 0.856 200 N CB -0.272 38.357 38.487 0.238 0.000 1.042 200 N HN 0.448 nan 8.380 nan 0.000 0.423 201 E N 0.542 120.962 120.200 0.367 0.000 2.086 201 E HA -0.195 3.778 4.350 -0.630 0.000 0.205 201 E C 1.959 178.799 176.600 0.399 0.000 1.027 201 E CA 2.054 58.729 56.400 0.458 0.000 0.830 201 E CB -0.437 29.455 29.700 0.320 0.000 0.751 201 E HN 0.498 nan 8.360 nan 0.000 0.456 202 S N -0.910 115.030 115.700 0.400 0.000 2.423 202 S HA -0.149 3.943 4.470 -0.630 0.000 0.231 202 S C 2.039 176.891 174.600 0.420 0.000 1.014 202 S CA 0.952 59.419 58.200 0.445 0.000 0.965 202 S CB -0.577 62.930 63.200 0.512 0.000 0.785 202 S HN 0.383 nan 8.310 nan 0.000 0.495 203 F N 2.450 122.434 119.950 0.056 0.000 2.128 203 F HA 0.058 4.206 4.527 -0.632 0.000 0.295 203 F C 2.239 177.902 175.800 -0.230 0.000 1.100 203 F CA 1.005 58.664 58.000 -0.569 0.000 1.260 203 F CB -0.445 37.896 39.000 -1.099 0.000 1.009 203 F HN 0.037 nan 8.300 nan 0.000 0.476 204 V N 1.148 121.022 119.914 -0.067 0.000 2.282 204 V HA -0.353 3.389 4.120 -0.630 0.000 0.249 204 V C 2.477 178.449 176.094 -0.204 0.000 1.057 204 V CA 1.783 63.928 62.300 -0.258 0.000 1.032 204 V CB -0.697 30.701 31.823 -0.708 0.000 0.645 204 V HN 0.345 nan 8.190 nan 0.000 0.447 205 I N -0.514 120.035 120.570 -0.035 0.000 2.179 205 I HA -0.267 3.525 4.170 -0.630 0.000 0.242 205 I C 2.455 178.616 176.117 0.074 0.000 1.088 205 I CA 2.195 63.564 61.300 0.115 0.000 1.357 205 I CB -1.288 36.835 38.000 0.204 0.000 1.051 205 I HN 0.478 nan 8.210 nan 0.000 0.409 206 Y N 1.567 121.797 120.300 -0.117 0.000 2.114 206 Y HA -0.301 3.871 4.550 -0.631 0.000 0.282 206 Y C 2.793 178.552 175.900 -0.237 0.000 1.165 206 Y CA 2.066 60.074 58.100 -0.152 0.000 1.148 206 Y CB -0.453 37.867 38.460 -0.233 0.000 0.972 206 Y HN 0.051 nan 8.280 nan 0.000 0.504 207 M N -1.159 118.036 119.600 -0.676 0.000 2.059 207 M HA -0.219 3.883 4.480 -0.630 0.000 0.259 207 M C 1.918 178.014 176.300 -0.340 0.000 1.072 207 M CA 2.163 57.068 55.300 -0.658 0.000 1.117 207 M CB -0.487 31.669 32.600 -0.740 0.000 1.320 207 M HN 0.334 nan 8.290 nan 0.000 0.408 208 F N -0.151 119.700 119.950 -0.166 0.000 2.216 208 F HA -0.165 3.986 4.527 -0.626 0.000 0.300 208 F C 2.189 178.006 175.800 0.028 0.000 1.085 208 F CA 1.162 59.145 58.000 -0.029 0.000 1.326 208 F CB -0.806 38.188 39.000 -0.010 0.000 1.027 208 F HN -0.007 nan 8.300 nan 0.000 0.497 209 V N -1.565 118.420 119.914 0.118 0.000 2.331 209 V HA -0.153 3.589 4.120 -0.630 0.000 0.242 209 V C 2.118 178.173 176.094 -0.065 0.000 1.034 209 V CA 1.247 63.576 62.300 0.049 0.000 1.027 209 V CB -0.437 31.420 31.823 0.056 0.000 0.667 209 V HN 0.069 nan 8.190 nan 0.000 0.457 210 V N -0.693 119.082 119.914 -0.231 0.000 2.649 210 V HA -0.045 3.697 4.120 -0.630 0.000 0.248 210 V C 1.699 177.521 176.094 -0.452 0.000 1.054 210 V CA 1.258 63.334 62.300 -0.375 0.000 1.073 210 V CB -0.598 30.854 31.823 -0.617 0.000 0.699 210 V HN 0.616 nan 8.190 nan 0.000 0.463 211 H N -2.520 116.476 119.070 -0.122 0.000 2.487 211 H HA 0.286 4.467 4.556 -0.626 0.000 0.290 211 H C 0.800 176.102 175.328 -0.043 0.000 1.081 211 H CA 0.101 56.128 56.048 -0.036 0.000 1.116 211 H CB 0.896 30.586 29.762 -0.119 0.000 1.560 211 H HN 0.479 nan 8.280 nan 0.000 0.548 212 F N -0.382 119.468 119.950 -0.167 0.000 1.796 212 F HA 0.066 4.214 4.527 -0.632 0.000 0.233 212 F C 1.331 177.044 175.800 -0.146 0.000 1.242 212 F CA -0.154 57.772 58.000 -0.123 0.000 1.308 212 F CB -0.340 38.685 39.000 0.041 0.000 1.920 212 F HN -0.180 nan 8.300 nan 0.000 0.237 213 I N 2.179 122.676 120.570 -0.122 0.000 2.099 213 I HA -0.274 3.519 4.170 -0.630 0.000 0.239 213 I C 2.488 178.461 176.117 -0.239 0.000 1.066 213 I CA 1.917 63.079 61.300 -0.230 0.000 1.324 213 I CB -1.393 36.580 38.000 -0.045 0.000 1.037 213 I HN 0.288 nan 8.210 nan 0.000 0.401 214 I N 0.869 121.339 120.570 -0.166 0.000 2.118 214 I HA -0.264 3.528 4.170 -0.630 0.000 0.241 214 I C -0.260 175.718 176.117 -0.231 0.000 1.070 214 I CA 1.943 63.162 61.300 -0.135 0.000 1.327 214 I CB -1.847 36.130 38.000 -0.039 0.000 1.034 214 I HN 0.158 nan 8.210 nan 0.000 0.405 215 P HA -0.182 nan 4.420 nan 0.000 0.216 215 P C 1.938 178.991 177.300 -0.411 0.000 1.153 215 P CA 1.527 64.249 63.100 -0.631 0.000 0.858 215 P CB -0.004 31.041 31.700 -1.091 0.000 0.789 216 L N -1.611 119.356 121.223 -0.427 0.000 2.083 216 L HA -0.157 3.805 4.340 -0.630 0.000 0.209 216 L C 2.424 179.201 176.870 -0.155 0.000 1.083 216 L CA 1.272 55.906 54.840 -0.343 0.000 0.752 216 L CB -0.746 41.017 42.059 -0.493 0.000 0.899 216 L HN -0.037 nan 8.230 nan 0.000 0.433 217 I N -0.752 119.744 120.570 -0.122 0.000 2.127 217 I HA -0.299 3.494 4.170 -0.630 0.000 0.241 217 I C 2.508 178.677 176.117 0.086 0.000 1.075 217 I CA 1.281 62.596 61.300 0.026 0.000 1.334 217 I CB -0.304 37.690 38.000 -0.009 0.000 1.040 217 I HN 0.009 nan 8.210 nan 0.000 0.405 218 V N 1.278 121.190 119.914 -0.003 0.000 2.282 218 V HA -0.314 3.428 4.120 -0.630 0.000 0.249 218 V C 2.284 178.434 176.094 0.094 0.000 1.057 218 V CA 2.096 64.409 62.300 0.023 0.000 1.032 218 V CB -0.481 31.340 31.823 -0.003 0.000 0.645 218 V HN 0.345 nan 8.190 nan 0.000 0.447 219 I N -1.141 119.450 120.570 0.037 0.000 2.252 219 I HA -0.226 3.566 4.170 -0.630 0.000 0.245 219 I C 2.321 178.536 176.117 0.164 0.000 1.102 219 I CA 1.573 62.910 61.300 0.061 0.000 1.385 219 I CB -0.445 37.537 38.000 -0.031 0.000 1.064 219 I HN 0.308 nan 8.210 nan 0.000 0.414 220 F N 1.481 121.423 119.950 -0.014 0.000 2.161 220 F HA -0.286 3.863 4.527 -0.630 0.000 0.300 220 F C 2.222 178.075 175.800 0.088 0.000 1.089 220 F CA 1.257 59.262 58.000 0.008 0.000 1.282 220 F CB -0.677 38.297 39.000 -0.043 0.000 1.010 220 F HN 0.045 nan 8.300 nan 0.000 0.485 221 F N 0.205 120.094 119.950 -0.102 0.000 2.075 221 F HA -0.231 3.918 4.527 -0.630 0.000 0.297 221 F C 2.466 178.100 175.800 -0.277 0.000 1.113 221 F CA 2.012 59.861 58.000 -0.251 0.000 1.218 221 F CB -1.083 37.801 39.000 -0.192 0.000 0.984 221 F HN 0.022 nan 8.300 nan 0.000 0.472 222 C N -0.162 119.085 119.300 -0.089 0.000 2.413 222 C HA -0.212 3.870 4.460 -0.630 0.000 0.276 222 C C 2.569 177.452 174.990 -0.178 0.000 1.248 222 C CA 1.250 60.134 59.018 -0.223 0.000 1.742 222 C CB -1.792 25.951 27.740 0.005 0.000 2.017 222 C HN 0.700 nan 8.230 nan 0.000 0.481 223 Y N 2.196 122.394 120.300 -0.170 0.000 2.274 223 Y HA -0.045 4.127 4.550 -0.630 0.000 0.290 223 Y C 2.289 178.057 175.900 -0.219 0.000 1.145 223 Y CA 1.605 59.631 58.100 -0.122 0.000 1.203 223 Y CB -0.711 37.738 38.460 -0.018 0.000 0.984 223 Y HN 0.240 nan 8.280 nan 0.000 0.533 224 G N -0.092 108.529 108.800 -0.299 0.000 2.433 224 G HA2 -0.242 3.340 3.960 -0.630 0.000 0.216 224 G HA3 -0.242 3.340 3.960 -0.630 0.000 0.216 224 G C 1.414 176.076 174.900 -0.396 0.000 1.186 224 G CA 0.840 45.688 45.100 -0.421 0.000 0.779 224 G HN 0.378 nan 8.290 nan 0.000 0.543 225 Q N -0.117 119.378 119.800 -0.509 0.000 2.234 225 Q HA -0.001 3.961 4.340 -0.630 0.000 0.206 225 Q C 2.659 178.609 176.000 -0.083 0.000 0.980 225 Q CA 0.782 56.399 55.803 -0.311 0.000 0.869 225 Q CB -0.212 28.294 28.738 -0.388 0.000 0.912 225 Q HN 0.462 nan 8.270 nan 0.000 0.436 226 L N -0.825 120.306 121.223 -0.155 0.000 2.162 226 L HA -0.086 3.876 4.340 -0.630 0.000 0.205 226 L C 2.346 179.113 176.870 -0.172 0.000 1.086 226 L CA 0.454 55.223 54.840 -0.119 0.000 0.778 226 L CB -0.252 41.728 42.059 -0.132 0.000 0.928 226 L HN -0.047 nan 8.230 nan 0.000 0.446 227 V N -0.770 118.963 119.914 -0.302 0.000 2.307 227 V HA -0.304 3.439 4.120 -0.630 0.000 0.245 227 V C 2.228 178.257 176.094 -0.109 0.000 1.045 227 V CA 1.829 63.968 62.300 -0.268 0.000 1.024 227 V CB -0.504 31.093 31.823 -0.376 0.000 0.651 227 V HN 0.351 nan 8.190 nan 0.000 0.449 228 F N 1.207 121.036 119.950 -0.202 0.000 2.046 228 F HA -0.261 3.888 4.527 -0.630 0.000 0.297 228 F C 2.530 178.269 175.800 -0.103 0.000 1.123 228 F CA 2.561 60.477 58.000 -0.139 0.000 1.199 228 F CB -0.690 38.223 39.000 -0.145 0.000 0.972 228 F HN 0.090 nan 8.300 nan 0.000 0.474 229 T N -0.013 114.582 114.554 0.069 0.000 2.708 229 T HA -0.166 3.806 4.350 -0.630 0.000 0.266 229 T C 2.023 176.666 174.700 -0.095 0.000 1.037 229 T CA 1.713 63.806 62.100 -0.010 0.000 1.146 229 T CB -0.653 68.251 68.868 0.060 0.000 0.865 229 T HN 0.109 nan 8.240 nan 0.000 0.435 230 V N 1.438 121.300 119.914 -0.087 0.000 3.140 230 V HA -0.108 3.634 4.120 -0.630 0.000 0.269 230 V C 2.144 178.168 176.094 -0.116 0.000 1.149 230 V CA 1.395 63.642 62.300 -0.089 0.000 1.162 230 V CB -0.532 31.240 31.823 -0.084 0.000 0.756 230 V HN 0.297 nan 8.190 nan 0.000 0.523 231 K N 0.495 120.790 120.400 -0.175 0.000 2.216 231 K HA 0.070 4.013 4.320 -0.630 0.000 0.207 231 K C 1.950 178.399 176.600 -0.252 0.000 1.041 231 K CA 1.381 57.541 56.287 -0.211 0.000 0.966 231 K CB 0.210 32.556 32.500 -0.257 0.000 0.955 231 K HN 0.353 nan 8.250 nan 0.000 0.468 232 E N -1.941 118.030 120.200 -0.382 0.000 2.576 232 E HA 0.240 4.213 4.350 -0.630 0.000 0.214 232 E C 0.396 176.850 176.600 -0.244 0.000 0.859 232 E CA 0.378 56.579 56.400 -0.332 0.000 1.399 232 E CB 0.573 30.022 29.700 -0.418 0.000 1.374 232 E HN 0.196 nan 8.360 nan 0.000 0.718 233 A N 0.378 123.056 122.820 -0.236 0.000 2.302 233 A HA 0.486 4.428 4.320 -0.630 0.000 0.219 233 A C 1.461 179.035 177.584 -0.018 0.000 1.243 233 A CA 0.795 52.815 52.037 -0.028 0.000 0.856 233 A CB -0.050 19.057 19.000 0.179 0.000 0.893 233 A HN 0.271 nan 8.150 nan 0.000 0.491 234 A N -1.273 121.513 122.820 -0.057 0.000 2.074 234 A HA 0.572 4.514 4.320 -0.630 0.000 0.200 234 A C 2.075 179.634 177.584 -0.041 0.000 1.335 234 A CA 0.967 52.980 52.037 -0.041 0.000 0.922 234 A CB -0.524 18.448 19.000 -0.046 0.000 0.972 234 A HN 0.840 nan 8.150 nan 0.000 0.475 235 A N -0.252 122.535 122.820 -0.055 0.000 2.067 235 A HA -0.121 3.821 4.320 -0.630 0.000 0.219 235 A C 1.943 179.506 177.584 -0.034 0.000 1.158 235 A CA 1.590 53.600 52.037 -0.046 0.000 0.661 235 A CB -0.341 18.625 19.000 -0.056 0.000 0.801 235 A HN 0.589 nan 8.150 nan 0.000 0.452 236 Q N -1.249 118.532 119.800 -0.031 0.000 2.391 236 Q HA 0.058 4.020 4.340 -0.630 0.000 0.211 236 Q C 1.132 177.125 176.000 -0.012 0.000 0.908 236 Q CA 0.324 56.116 55.803 -0.019 0.000 0.920 236 Q CB 0.232 28.962 28.738 -0.014 0.000 1.056 236 Q HN 0.717 nan 8.270 nan 0.000 0.523 237 Q N 0.792 120.584 119.800 -0.013 0.000 2.253 237 Q HA 0.048 4.010 4.340 -0.630 0.000 0.210 237 Q C -0.838 175.153 176.000 -0.014 0.000 0.907 237 Q CA -0.116 55.681 55.803 -0.010 0.000 0.948 237 Q CB 0.334 29.067 28.738 -0.008 0.000 1.033 237 Q HN 0.254 nan 8.270 nan 0.000 0.471 238 Q N 1.444 121.235 119.800 -0.016 0.000 2.367 238 Q HA -0.219 3.744 4.340 -0.630 0.000 0.324 238 Q C -1.056 174.934 176.000 -0.017 0.000 1.239 238 Q CA 0.740 56.533 55.803 -0.016 0.000 0.995 238 Q CB -0.845 27.885 28.738 -0.013 0.000 1.093 238 Q HN 0.403 nan 8.270 nan 0.000 0.296 239 E N 1.426 121.615 120.200 -0.019 0.000 2.055 239 E HA 0.224 4.197 4.350 -0.630 0.000 0.274 239 E C 0.018 176.608 176.600 -0.016 0.000 0.949 239 E CA -0.343 56.046 56.400 -0.019 0.000 0.775 239 E CB 0.916 30.603 29.700 -0.022 0.000 1.097 239 E HN 0.510 nan 8.360 nan 0.000 0.404 240 S N 1.704 117.396 115.700 -0.014 0.000 2.563 240 S HA 0.007 4.099 4.470 -0.630 0.000 0.294 240 S C 1.303 175.897 174.600 -0.010 0.000 1.279 240 S CA -0.080 58.113 58.200 -0.011 0.000 1.069 240 S CB 1.368 64.562 63.200 -0.009 0.000 0.828 240 S HN 0.614 nan 8.310 nan 0.000 0.497 241 A N 3.626 126.440 122.820 -0.010 0.000 2.084 241 A HA -0.059 3.883 4.320 -0.630 0.000 0.221 241 A C 2.181 179.761 177.584 -0.006 0.000 1.161 241 A CA 1.931 53.963 52.037 -0.009 0.000 0.653 241 A CB -1.333 17.662 19.000 -0.008 0.000 0.802 241 A HN 0.890 nan 8.150 nan 0.000 0.457 242 T N -0.817 113.734 114.554 -0.004 0.000 2.942 242 T HA -0.052 3.920 4.350 -0.630 0.000 0.265 242 T C 1.953 176.653 174.700 -0.000 0.000 1.062 242 T CA 1.743 63.842 62.100 -0.001 0.000 1.139 242 T CB -0.209 68.659 68.868 -0.001 0.000 0.883 242 T HN 0.576 nan 8.240 nan 0.000 0.468 243 T N 1.831 116.383 114.554 -0.003 0.000 2.809 243 T HA -0.013 3.959 4.350 -0.630 0.000 0.260 243 T C 2.085 176.783 174.700 -0.003 0.000 1.039 243 T CA 0.704 62.802 62.100 -0.003 0.000 1.141 243 T CB -0.197 68.666 68.868 -0.008 0.000 0.869 243 T HN 0.338 nan 8.240 nan 0.000 0.437 244 Q N 0.729 120.525 119.800 -0.007 0.000 2.152 244 Q HA -0.139 3.823 4.340 -0.630 0.000 0.206 244 Q C 2.298 178.297 176.000 -0.002 0.000 0.985 244 Q CA 1.273 57.072 55.803 -0.007 0.000 0.863 244 Q CB -0.138 28.593 28.738 -0.012 0.000 0.904 244 Q HN 0.398 nan 8.270 nan 0.000 0.422 245 K N -0.470 119.931 120.400 0.001 0.000 2.211 245 K HA -0.093 3.849 4.320 -0.630 0.000 0.203 245 K C 1.576 178.183 176.600 0.011 0.000 1.050 245 K CA 1.005 57.296 56.287 0.006 0.000 0.945 245 K CB 0.081 32.584 32.500 0.005 0.000 0.732 245 K HN 0.148 nan 8.250 nan 0.000 0.451 246 A N 0.135 122.962 122.820 0.012 0.000 2.115 246 A HA 0.058 4.001 4.320 -0.630 0.000 0.211 246 A C 1.381 178.976 177.584 0.019 0.000 1.169 246 A CA 0.282 52.330 52.037 0.018 0.000 0.787 246 A CB 0.177 19.188 19.000 0.018 0.000 0.858 246 A HN 0.165 nan 8.150 nan 0.000 0.474 247 E N -0.203 120.002 120.200 0.010 0.000 2.474 247 E HA 0.010 3.982 4.350 -0.630 0.000 0.194 247 E C 1.421 178.025 176.600 0.007 0.000 1.041 247 E CA 0.350 56.753 56.400 0.005 0.000 0.874 247 E CB 0.234 29.930 29.700 -0.007 0.000 0.914 247 E HN 0.629 nan 8.360 nan 0.000 0.498 248 K N 0.994 121.400 120.400 0.010 0.000 2.242 248 K HA -0.026 3.916 4.320 -0.630 0.000 0.200 248 K C 1.943 178.557 176.600 0.024 0.000 1.050 248 K CA 0.248 56.542 56.287 0.012 0.000 0.981 248 K CB 0.404 32.908 32.500 0.007 0.000 0.795 248 K HN -0.023 nan 8.250 nan 0.000 0.477 249 E N 0.528 120.745 120.200 0.029 0.000 2.038 249 E HA -0.176 3.796 4.350 -0.630 0.000 0.195 249 E C 1.732 178.362 176.600 0.051 0.000 1.000 249 E CA 1.589 58.013 56.400 0.041 0.000 0.803 249 E CB 0.092 29.818 29.700 0.044 0.000 0.750 249 E HN 0.057 nan 8.360 nan 0.000 0.448 250 V N 0.966 120.908 119.914 0.048 0.000 2.407 250 V HA -0.235 3.507 4.120 -0.630 0.000 0.248 250 V C 2.448 178.567 176.094 0.042 0.000 1.055 250 V CA 2.158 64.489 62.300 0.051 0.000 1.049 250 V CB -0.808 31.040 31.823 0.041 0.000 0.662 250 V HN 0.370 nan 8.190 nan 0.000 0.455 251 T N -0.664 113.909 114.554 0.031 0.000 2.777 251 T HA -0.171 3.801 4.350 -0.630 0.000 0.266 251 T C 2.106 176.835 174.700 0.048 0.000 1.040 251 T CA 1.354 63.473 62.100 0.032 0.000 1.141 251 T CB -0.217 68.661 68.868 0.017 0.000 0.868 251 T HN 0.357 nan 8.240 nan 0.000 0.444 252 R N 0.373 120.902 120.500 0.048 0.000 2.081 252 R HA 0.018 3.981 4.340 -0.630 0.000 0.235 252 R C 2.547 178.888 176.300 0.068 0.000 1.131 252 R CA 1.404 57.539 56.100 0.058 0.000 0.960 252 R CB -0.333 29.997 30.300 0.051 0.000 0.856 252 R HN 0.373 nan 8.270 nan 0.000 0.436 253 M N 0.280 119.922 119.600 0.069 0.000 2.117 253 M HA -0.172 3.930 4.480 -0.630 0.000 0.262 253 M C 1.897 178.242 176.300 0.075 0.000 1.065 253 M CA 1.565 56.913 55.300 0.080 0.000 1.114 253 M CB 0.120 32.776 32.600 0.094 0.000 1.361 253 M HN 0.024 nan 8.290 nan 0.000 0.408 254 V N 0.883 120.834 119.914 0.063 0.000 2.295 254 V HA -0.306 3.436 4.120 -0.630 0.000 0.246 254 V C 2.287 178.424 176.094 0.073 0.000 1.049 254 V CA 1.945 64.279 62.300 0.057 0.000 1.024 254 V CB -0.655 31.195 31.823 0.044 0.000 0.648 254 V HN 0.516 nan 8.190 nan 0.000 0.447 255 I N -0.408 120.213 120.570 0.086 0.000 2.163 255 I HA -0.262 3.531 4.170 -0.630 0.000 0.243 255 I C 2.361 178.528 176.117 0.082 0.000 1.085 255 I CA 1.453 62.813 61.300 0.101 0.000 1.347 255 I CB -0.360 37.718 38.000 0.130 0.000 1.044 255 I HN 0.234 nan 8.210 nan 0.000 0.408 256 I N 0.336 120.954 120.570 0.079 0.000 2.226 256 I HA -0.295 3.497 4.170 -0.630 0.000 0.245 256 I C 2.573 178.738 176.117 0.081 0.000 1.100 256 I CA 1.896 63.239 61.300 0.072 0.000 1.374 256 I CB -0.890 37.154 38.000 0.074 0.000 1.057 256 I HN 0.296 nan 8.210 nan 0.000 0.413 257 M N -0.362 119.301 119.600 0.106 0.000 2.213 257 M HA -0.158 3.944 4.480 -0.630 0.000 0.263 257 M C 2.291 178.692 176.300 0.169 0.000 1.062 257 M CA 1.245 56.640 55.300 0.158 0.000 1.105 257 M CB -0.362 32.322 32.600 0.140 0.000 1.385 257 M HN 0.012 nan 8.290 nan 0.000 0.417 258 V N 0.407 120.386 119.914 0.109 0.000 2.379 258 V HA -0.218 3.524 4.120 -0.630 0.000 0.245 258 V C 2.156 178.324 176.094 0.124 0.000 1.044 258 V CA 1.533 63.889 62.300 0.093 0.000 1.036 258 V CB -0.477 31.368 31.823 0.035 0.000 0.664 258 V HN 0.431 nan 8.190 nan 0.000 0.453 259 I N 0.560 121.176 120.570 0.077 0.000 2.252 259 I HA -0.201 3.591 4.170 -0.630 0.000 0.245 259 I C 2.707 178.845 176.117 0.035 0.000 1.102 259 I CA 1.394 62.726 61.300 0.052 0.000 1.385 259 I CB -0.621 37.395 38.000 0.028 0.000 1.064 259 I HN 0.282 nan 8.210 nan 0.000 0.414 260 A N 0.845 123.651 122.820 -0.023 0.000 1.908 260 A HA -0.285 3.657 4.320 -0.630 0.000 0.218 260 A C 2.251 179.678 177.584 -0.262 0.000 1.181 260 A CA 1.636 53.524 52.037 -0.248 0.000 0.627 260 A CB -1.049 17.684 19.000 -0.444 0.000 0.818 260 A HN 0.479 nan 8.150 nan 0.000 0.445 261 F N 0.482 120.392 119.950 -0.068 0.000 2.134 261 F HA -0.129 4.018 4.527 -0.635 0.000 0.299 261 F C 1.856 177.802 175.800 0.242 0.000 1.097 261 F CA 1.708 59.838 58.000 0.216 0.000 1.264 261 F CB -0.188 38.964 39.000 0.254 0.000 1.001 261 F HN 0.145 nan 8.300 nan 0.000 0.479 262 L N -0.296 121.111 121.223 0.306 0.000 2.093 262 L HA -0.192 3.770 4.340 -0.630 0.000 0.208 262 L C 2.466 179.399 176.870 0.105 0.000 1.085 262 L CA 1.094 56.071 54.840 0.228 0.000 0.755 262 L CB -0.601 41.567 42.059 0.181 0.000 0.904 262 L HN 0.181 nan 8.230 nan 0.000 0.435 263 I N -0.903 119.694 120.570 0.044 0.000 2.252 263 I HA -0.355 3.437 4.170 -0.630 0.000 0.245 263 I C 2.790 178.971 176.117 0.107 0.000 1.102 263 I CA 1.116 62.450 61.300 0.055 0.000 1.385 263 I CB -0.217 37.792 38.000 0.014 0.000 1.064 263 I HN 0.446 nan 8.210 nan 0.000 0.414 264 C N 0.057 119.290 119.300 -0.111 0.000 2.476 264 C HA -0.156 3.926 4.460 -0.630 0.000 0.278 264 C C 2.459 177.208 174.990 -0.402 0.000 1.274 264 C CA 0.470 59.264 59.018 -0.375 0.000 1.713 264 C CB -1.085 26.343 27.740 -0.521 0.000 2.039 264 C HN 0.652 nan 8.230 nan 0.000 0.484 265 W N -0.665 120.480 121.300 -0.259 0.000 2.808 265 W HA 0.281 4.553 4.660 -0.646 0.000 0.266 265 W C 2.034 178.541 176.519 -0.020 0.000 1.247 265 W CA -0.414 56.812 57.345 -0.199 0.000 1.440 265 W CB -0.508 28.639 29.460 -0.522 0.000 1.040 265 W HN 0.066 nan 8.180 nan 0.000 0.606 266 L N 1.283 122.637 121.223 0.219 0.000 2.043 266 L HA -0.156 3.806 4.340 -0.630 0.000 0.212 266 L C -0.483 176.445 176.870 0.097 0.000 1.075 266 L CA 2.133 57.077 54.840 0.172 0.000 0.752 266 L CB -2.179 39.971 42.059 0.152 0.000 0.891 266 L HN -0.166 nan 8.230 nan 0.000 0.432 267 P HA -0.242 nan 4.420 nan 0.000 0.215 267 P C 1.569 178.893 177.300 0.039 0.000 1.157 267 P CA 1.406 64.531 63.100 0.042 0.000 0.868 267 P CB -0.191 31.545 31.700 0.059 0.000 0.788 268 Y N 0.676 120.976 120.300 0.000 0.000 2.145 268 Y HA -0.193 3.985 4.550 -0.619 0.000 0.286 268 Y C 2.392 178.275 175.900 -0.028 0.000 1.145 268 Y CA 1.537 59.636 58.100 -0.000 0.000 1.148 268 Y CB -1.177 37.342 38.460 0.097 0.000 0.981 268 Y HN -0.134 nan 8.280 nan 0.000 0.507 269 A N 0.280 123.118 122.820 0.029 0.000 1.869 269 A HA -0.242 3.700 4.320 -0.630 0.000 0.218 269 A C 2.554 180.058 177.584 -0.134 0.000 1.203 269 A CA 2.347 54.322 52.037 -0.102 0.000 0.638 269 A CB -1.811 17.056 19.000 -0.223 0.000 0.831 269 A HN 0.611 nan 8.150 nan 0.000 0.450 270 G N -0.924 107.805 108.800 -0.119 0.000 2.446 270 G HA2 -0.149 3.434 3.960 -0.630 0.000 0.217 270 G HA3 -0.149 3.434 3.960 -0.630 0.000 0.217 270 G C 1.528 176.363 174.900 -0.108 0.000 1.168 270 G CA 1.356 46.401 45.100 -0.092 0.000 0.771 270 G HN 0.379 nan 8.290 nan 0.000 0.551 271 V N 1.480 121.226 119.914 -0.281 0.000 2.407 271 V HA -0.121 3.621 4.120 -0.630 0.000 0.248 271 V C 3.309 179.157 176.094 -0.409 0.000 1.055 271 V CA 1.986 64.000 62.300 -0.477 0.000 1.049 271 V CB -0.779 30.571 31.823 -0.789 0.000 0.662 271 V HN 0.499 nan 8.190 nan 0.000 0.455 272 A N -0.494 121.995 122.820 -0.552 0.000 1.877 272 A HA -0.244 3.699 4.320 -0.630 0.000 0.216 272 A C 2.117 179.492 177.584 -0.349 0.000 1.186 272 A CA 2.015 53.575 52.037 -0.795 0.000 0.620 272 A CB -0.748 17.451 19.000 -1.335 0.000 0.822 272 A HN 0.510 nan 8.150 nan 0.000 0.443 273 F N -1.051 118.746 119.950 -0.256 0.000 2.171 273 F HA -0.167 3.982 4.527 -0.631 0.000 0.300 273 F C 2.081 177.873 175.800 -0.014 0.000 1.090 273 F CA 1.809 59.674 58.000 -0.225 0.000 1.293 273 F CB -0.420 38.287 39.000 -0.489 0.000 1.013 273 F HN 0.398 nan 8.300 nan 0.000 0.486 274 Y N 0.697 120.983 120.300 -0.023 0.000 2.092 274 Y HA -0.217 3.955 4.550 -0.631 0.000 0.282 274 Y C 2.316 178.216 175.900 -0.001 0.000 1.126 274 Y CA 2.158 60.252 58.100 -0.010 0.000 1.111 274 Y CB -0.745 37.699 38.460 -0.026 0.000 0.987 274 Y HN 0.048 nan 8.280 nan 0.000 0.489 275 I N -0.595 119.979 120.570 0.006 0.000 2.145 275 I HA -0.394 3.398 4.170 -0.630 0.000 0.244 275 I C 2.309 178.383 176.117 -0.070 0.000 1.075 275 I CA 1.982 63.212 61.300 -0.117 0.000 1.332 275 I CB -0.662 37.119 38.000 -0.364 0.000 1.033 275 I HN 0.287 nan 8.210 nan 0.000 0.410 276 F N 1.953 121.766 119.950 -0.228 0.000 2.202 276 F HA -0.237 3.913 4.527 -0.628 0.000 0.301 276 F C 2.505 178.150 175.800 -0.258 0.000 1.082 276 F CA 1.925 59.812 58.000 -0.188 0.000 1.313 276 F CB -0.426 38.474 39.000 -0.168 0.000 1.024 276 F HN 0.132 nan 8.300 nan 0.000 0.495 277 T N -3.758 110.572 114.554 -0.374 0.000 3.186 277 T HA 0.165 4.137 4.350 -0.630 0.000 0.257 277 T C -0.119 174.214 174.700 -0.613 0.000 1.029 277 T CA 0.128 61.918 62.100 -0.516 0.000 0.916 277 T CB -0.587 67.966 68.868 -0.526 0.000 1.041 277 T HN 0.386 nan 8.240 nan 0.000 0.562 278 H N 0.465 119.287 119.070 -0.414 0.000 3.233 278 H HA 0.298 4.476 4.556 -0.630 0.000 0.232 278 H C -0.308 174.971 175.328 -0.082 0.000 1.322 278 H CA -0.805 55.059 56.048 -0.307 0.000 1.043 278 H CB 0.045 29.465 29.762 -0.570 0.000 2.572 278 H HN 0.381 nan 8.280 nan 0.000 0.597 279 Q N 0.325 120.103 119.800 -0.036 0.000 2.304 279 Q HA 0.224 4.187 4.340 -0.630 0.000 0.301 279 Q C 1.045 177.098 176.000 0.088 0.000 1.063 279 Q CA 1.288 57.115 55.803 0.040 0.000 0.947 279 Q CB 0.701 29.401 28.738 -0.062 0.000 1.201 279 Q HN 0.754 nan 8.270 nan 0.000 0.389 280 G N 1.430 110.318 108.800 0.147 0.000 2.267 280 G HA2 -0.356 3.226 3.960 -0.630 0.000 0.257 280 G HA3 -0.356 3.226 3.960 -0.630 0.000 0.257 280 G C 0.358 175.330 174.900 0.120 0.000 0.998 280 G CA 0.302 45.499 45.100 0.162 0.000 0.620 280 G HN 0.836 nan 8.290 nan 0.000 0.529 281 S N 0.108 115.916 115.700 0.179 0.000 2.580 281 S HA 0.390 4.482 4.470 -0.630 0.000 0.266 281 S C -0.027 174.618 174.600 0.075 0.000 1.354 281 S CA 0.326 58.639 58.200 0.189 0.000 1.008 281 S CB 1.437 64.835 63.200 0.329 0.000 0.898 281 S HN 0.266 nan 8.310 nan 0.000 0.555 282 D N 1.634 122.082 120.400 0.080 0.000 2.402 282 D HA 0.406 4.668 4.640 -0.630 0.000 0.235 282 D C -0.880 175.464 176.300 0.072 0.000 1.226 282 D CA -0.271 53.725 54.000 -0.007 0.000 0.918 282 D CB -0.796 40.005 40.800 0.003 0.000 1.043 282 D HN 0.464 nan 8.370 nan 0.000 0.506 283 F N 0.425 120.441 119.950 0.110 0.000 2.601 283 F HA 0.741 4.890 4.527 -0.630 0.000 0.309 283 F C 0.219 176.124 175.800 0.174 0.000 1.089 283 F CA -1.446 56.582 58.000 0.047 0.000 0.940 283 F CB 0.705 39.712 39.000 0.012 0.000 1.273 283 F HN 0.111 nan 8.300 nan 0.000 0.450 284 G N 0.830 109.853 108.800 0.373 0.000 2.557 284 G HA2 0.516 4.098 3.960 -0.630 0.000 0.292 284 G HA3 0.516 4.098 3.960 -0.630 0.000 0.292 284 G C -2.041 173.124 174.900 0.442 0.000 1.237 284 G CA -1.692 43.613 45.100 0.341 0.000 0.978 284 G HN 0.556 nan 8.290 nan 0.000 0.498 285 P HA -0.022 nan 4.420 nan 0.000 0.223 285 P C 1.574 178.982 177.300 0.180 0.000 1.151 285 P CA 0.773 64.016 63.100 0.240 0.000 0.787 285 P CB 0.288 32.042 31.700 0.090 0.000 0.788 286 I N -1.999 118.661 120.570 0.150 0.000 2.761 286 I HA -0.126 3.666 4.170 -0.630 0.000 0.261 286 I C 2.275 178.505 176.117 0.188 0.000 1.198 286 I CA 0.482 61.832 61.300 0.083 0.000 1.482 286 I CB -0.639 37.373 38.000 0.020 0.000 1.100 286 I HN -0.188 nan 8.210 nan 0.000 0.445 287 F N 1.699 121.708 119.950 0.098 0.000 2.126 287 F HA -0.280 3.871 4.527 -0.627 0.000 0.299 287 F C 2.260 178.094 175.800 0.057 0.000 1.096 287 F CA 1.891 59.930 58.000 0.064 0.000 1.255 287 F CB -0.134 38.926 39.000 0.100 0.000 0.997 287 F HN 0.075 nan 8.300 nan 0.000 0.479 288 M N -0.944 118.714 119.600 0.096 0.000 2.514 288 M HA 0.082 4.184 4.480 -0.630 0.000 0.258 288 M C 1.783 178.189 176.300 0.176 0.000 1.159 288 M CA 1.133 56.456 55.300 0.038 0.000 1.116 288 M CB -0.762 31.960 32.600 0.203 0.000 1.333 288 M HN -0.035 nan 8.290 nan 0.000 0.487 289 T N 1.360 116.013 114.554 0.165 0.000 2.684 289 T HA -0.107 3.865 4.350 -0.630 0.000 0.267 289 T C 1.749 176.528 174.700 0.132 0.000 1.036 289 T CA 1.819 64.010 62.100 0.152 0.000 1.148 289 T CB -0.264 68.562 68.868 -0.071 0.000 0.863 289 T HN 0.265 nan 8.240 nan 0.000 0.436 290 I N 1.488 122.070 120.570 0.020 0.000 2.142 290 I HA -0.063 3.730 4.170 -0.630 0.000 0.240 290 I C -0.597 175.566 176.117 0.076 0.000 1.078 290 I CA 1.286 62.577 61.300 -0.015 0.000 1.343 290 I CB -2.656 35.300 38.000 -0.072 0.000 1.046 290 I HN 0.190 nan 8.210 nan 0.000 0.405 291 P HA -0.083 nan 4.420 nan 0.000 0.216 291 P C 1.764 179.193 177.300 0.216 0.000 1.153 291 P CA 1.965 65.156 63.100 0.152 0.000 0.848 291 P CB -0.000 31.754 31.700 0.091 0.000 0.787 292 A N -0.957 122.023 122.820 0.268 0.000 1.851 292 A HA -0.209 3.733 4.320 -0.630 0.000 0.216 292 A C 1.976 179.516 177.584 -0.073 0.000 1.195 292 A CA 1.696 53.793 52.037 0.100 0.000 0.622 292 A CB -1.873 17.285 19.000 0.264 0.000 0.831 292 A HN 0.077 nan 8.150 nan 0.000 0.444 293 F N -1.558 118.365 119.950 -0.045 0.000 2.293 293 F HA -0.035 4.121 4.527 -0.618 0.000 0.300 293 F C 1.929 177.733 175.800 0.006 0.000 1.086 293 F CA 0.956 58.922 58.000 -0.056 0.000 1.375 293 F CB -0.616 38.257 39.000 -0.212 0.000 1.045 293 F HN 0.363 nan 8.300 nan 0.000 0.516 294 F N 0.945 120.886 119.950 -0.015 0.000 2.146 294 F HA -0.072 4.083 4.527 -0.621 0.000 0.298 294 F C 2.321 178.024 175.800 -0.162 0.000 1.096 294 F CA 1.124 59.101 58.000 -0.039 0.000 1.275 294 F CB -0.849 38.100 39.000 -0.084 0.000 1.008 294 F HN -0.098 nan 8.300 nan 0.000 0.480 295 A N 0.497 123.046 122.820 -0.452 0.000 2.024 295 A HA -0.232 3.710 4.320 -0.630 0.000 0.220 295 A C 2.136 179.224 177.584 -0.827 0.000 1.164 295 A CA 1.717 53.151 52.037 -1.006 0.000 0.643 295 A CB -0.817 17.374 19.000 -1.348 0.000 0.806 295 A HN 0.515 nan 8.150 nan 0.000 0.451 296 K N -0.055 120.078 120.400 -0.446 0.000 2.519 296 K HA -0.083 3.859 4.320 -0.630 0.000 0.196 296 K C 1.620 178.141 176.600 -0.132 0.000 1.041 296 K CA 1.341 57.496 56.287 -0.220 0.000 0.954 296 K CB -0.398 31.865 32.500 -0.394 0.000 0.774 296 K HN 0.752 nan 8.250 nan 0.000 0.480 297 T N -1.597 112.812 114.554 -0.242 0.000 3.163 297 T HA -0.057 3.915 4.350 -0.630 0.000 0.260 297 T C 1.796 176.473 174.700 -0.039 0.000 1.156 297 T CA 0.942 62.957 62.100 -0.143 0.000 1.072 297 T CB -0.220 68.522 68.868 -0.210 0.000 0.937 297 T HN 0.143 nan 8.240 nan 0.000 0.528 298 S N 1.525 117.171 115.700 -0.090 0.000 2.474 298 S HA 0.166 4.258 4.470 -0.630 0.000 0.235 298 S C 2.198 176.675 174.600 -0.205 0.000 0.997 298 S CA 0.445 58.579 58.200 -0.110 0.000 0.949 298 S CB -0.576 62.733 63.200 0.181 0.000 0.766 298 S HN 0.705 nan 8.310 nan 0.000 0.517 299 A N 0.481 123.286 122.820 -0.025 0.000 2.206 299 A HA 0.431 4.373 4.320 -0.630 0.000 0.211 299 A C 1.845 179.392 177.584 -0.061 0.000 1.158 299 A CA 0.645 52.667 52.037 -0.025 0.000 0.761 299 A CB -0.186 18.863 19.000 0.082 0.000 0.801 299 A HN 0.439 nan 8.150 nan 0.000 0.473 300 V N -1.884 117.976 119.914 -0.089 0.000 3.159 300 V HA -0.037 3.706 4.120 -0.630 0.000 0.234 300 V C 2.043 178.120 176.094 -0.028 0.000 1.313 300 V CA 0.783 63.056 62.300 -0.044 0.000 1.271 300 V CB -0.877 30.948 31.823 0.003 0.000 1.053 300 V HN 0.714 nan 8.190 nan 0.000 0.476 301 Y N 1.305 121.613 120.300 0.013 0.000 2.256 301 Y HA -0.127 4.054 4.550 -0.616 0.000 0.288 301 Y C 2.024 177.956 175.900 0.053 0.000 1.155 301 Y CA 1.577 59.693 58.100 0.026 0.000 1.203 301 Y CB -1.223 37.239 38.460 0.003 0.000 0.980 301 Y HN 0.207 nan 8.280 nan 0.000 0.530 302 N N 1.462 120.064 118.700 -0.164 0.000 2.080 302 N HA -0.084 4.279 4.740 -0.630 0.000 0.189 302 N C -0.654 174.894 175.510 0.063 0.000 1.036 302 N CA 1.859 54.912 53.050 0.005 0.000 0.846 302 N CB -1.546 36.847 38.487 -0.156 0.000 1.015 302 N HN 0.321 nan 8.380 nan 0.000 0.423 303 P HA -0.074 nan 4.420 nan 0.000 0.216 303 P C 1.752 179.159 177.300 0.179 0.000 1.150 303 P CA 0.756 63.928 63.100 0.121 0.000 0.837 303 P CB 0.089 31.844 31.700 0.092 0.000 0.786 304 V N -0.431 119.570 119.914 0.145 0.000 2.295 304 V HA -0.236 3.506 4.120 -0.630 0.000 0.246 304 V C 2.340 178.534 176.094 0.166 0.000 1.049 304 V CA 1.652 64.040 62.300 0.146 0.000 1.024 304 V CB -1.121 30.780 31.823 0.131 0.000 0.648 304 V HN 0.062 nan 8.190 nan 0.000 0.447 305 I N -1.070 119.615 120.570 0.191 0.000 2.208 305 I HA -0.288 3.505 4.170 -0.630 0.000 0.245 305 I C 2.464 178.708 176.117 0.212 0.000 1.097 305 I CA 1.920 63.330 61.300 0.183 0.000 1.363 305 I CB -0.490 37.629 38.000 0.198 0.000 1.051 305 I HN 0.347 nan 8.210 nan 0.000 0.413 306 Y N 1.846 122.169 120.300 0.038 0.000 2.030 306 Y HA -0.281 3.889 4.550 -0.633 0.000 0.274 306 Y C 2.413 178.358 175.900 0.074 0.000 1.153 306 Y CA 1.510 59.598 58.100 -0.019 0.000 1.115 306 Y CB -0.755 37.595 38.460 -0.184 0.000 0.969 306 Y HN 0.036 nan 8.280 nan 0.000 0.488 307 I N -0.486 120.176 120.570 0.154 0.000 2.194 307 I HA -0.380 3.412 4.170 -0.630 0.000 0.246 307 I C 2.223 178.394 176.117 0.090 0.000 1.093 307 I CA 1.476 62.854 61.300 0.129 0.000 1.355 307 I CB -0.393 37.696 38.000 0.148 0.000 1.046 307 I HN 0.263 nan 8.210 nan 0.000 0.413 308 M N -0.907 118.755 119.600 0.105 0.000 2.492 308 M HA -0.020 4.083 4.480 -0.630 0.000 0.262 308 M C 1.839 178.188 176.300 0.083 0.000 1.090 308 M CA 1.493 56.842 55.300 0.083 0.000 1.110 308 M CB -0.446 32.204 32.600 0.083 0.000 1.407 308 M HN 0.296 nan 8.290 nan 0.000 0.470 309 M N -1.571 118.094 119.600 0.109 0.000 2.306 309 M HA 0.147 4.249 4.480 -0.630 0.000 0.292 309 M C 0.340 176.705 176.300 0.109 0.000 1.018 309 M CA 0.033 55.395 55.300 0.103 0.000 1.007 309 M CB 0.682 33.349 32.600 0.112 0.000 1.510 309 M HN 0.050 nan 8.290 nan 0.000 0.537 310 N N 1.684 120.453 118.700 0.114 0.000 2.626 310 N HA 0.128 4.490 4.740 -0.630 0.000 0.249 310 N C 0.268 175.814 175.510 0.060 0.000 1.021 310 N CA 0.124 53.242 53.050 0.113 0.000 0.886 310 N CB 1.251 39.856 38.487 0.198 0.000 1.149 310 N HN 0.123 nan 8.380 nan 0.000 0.517 311 K N 2.199 122.625 120.400 0.044 0.000 2.089 311 K HA -0.228 3.714 4.320 -0.630 0.000 0.210 311 K C 1.602 178.195 176.600 -0.012 0.000 1.048 311 K CA 1.611 57.905 56.287 0.012 0.000 0.926 311 K CB 0.184 32.693 32.500 0.015 0.000 0.714 311 K HN 0.582 nan 8.250 nan 0.000 0.448 312 Q N -0.599 119.209 119.800 0.014 0.000 2.050 312 Q HA -0.199 3.763 4.340 -0.630 0.000 0.202 312 Q C 1.976 177.936 176.000 -0.067 0.000 0.980 312 Q CA 1.712 57.513 55.803 -0.004 0.000 0.840 312 Q CB -0.164 28.601 28.738 0.045 0.000 0.898 312 Q HN 0.414 nan 8.270 nan 0.000 0.424 313 F N 0.981 120.816 119.950 -0.191 0.000 2.186 313 F HA -0.107 4.041 4.527 -0.631 0.000 0.299 313 F C 2.453 178.062 175.800 -0.317 0.000 1.090 313 F CA 1.509 59.301 58.000 -0.348 0.000 1.307 313 F CB -0.130 38.407 39.000 -0.771 0.000 1.019 313 F HN -0.030 nan 8.300 nan 0.000 0.489 314 R N 0.500 120.865 120.500 -0.225 0.000 2.070 314 R HA -0.202 3.760 4.340 -0.630 0.000 0.233 314 R C 2.051 178.192 176.300 -0.264 0.000 1.137 314 R CA 2.295 58.261 56.100 -0.222 0.000 0.945 314 R CB -0.620 29.633 30.300 -0.078 0.000 0.845 314 R HN 0.410 nan 8.270 nan 0.000 0.430 315 N N -0.563 118.021 118.700 -0.193 0.000 2.104 315 N HA -0.209 4.153 4.740 -0.630 0.000 0.190 315 N C 1.907 177.284 175.510 -0.220 0.000 1.024 315 N CA 1.439 54.396 53.050 -0.155 0.000 0.853 315 N CB -0.204 38.228 38.487 -0.091 0.000 1.008 315 N HN 0.276 nan 8.380 nan 0.000 0.424 316 C N 0.767 119.850 119.300 -0.363 0.000 2.429 316 C HA -0.095 3.987 4.460 -0.630 0.000 0.277 316 C C 2.754 177.410 174.990 -0.557 0.000 1.262 316 C CA 0.522 59.198 59.018 -0.569 0.000 1.733 316 C CB -0.869 26.293 27.740 -0.963 0.000 2.010 316 C HN 0.513 nan 8.230 nan 0.000 0.483 317 M N 0.412 119.640 119.600 -0.619 0.000 2.067 317 M HA -0.153 3.950 4.480 -0.630 0.000 0.260 317 M C 2.137 178.305 176.300 -0.220 0.000 1.069 317 M CA 2.029 57.053 55.300 -0.460 0.000 1.117 317 M CB -0.294 32.002 32.600 -0.506 0.000 1.334 317 M HN 0.239 nan 8.290 nan 0.000 0.407 318 V N 0.558 120.364 119.914 -0.181 0.000 2.324 318 V HA -0.300 3.442 4.120 -0.630 0.000 0.250 318 V C 2.287 178.346 176.094 -0.058 0.000 1.060 318 V CA 2.385 64.627 62.300 -0.097 0.000 1.042 318 V CB -1.371 30.404 31.823 -0.078 0.000 0.650 318 V HN 0.608 nan 8.190 nan 0.000 0.450 319 T N -0.659 113.863 114.554 -0.054 0.000 2.674 319 T HA -0.200 3.772 4.350 -0.630 0.000 0.265 319 T C 1.979 176.711 174.700 0.053 0.000 1.039 319 T CA 2.090 64.199 62.100 0.016 0.000 1.150 319 T CB -0.470 68.443 68.868 0.076 0.000 0.864 319 T HN 0.537 nan 8.240 nan 0.000 0.427 320 T N 2.490 117.091 114.554 0.079 0.000 2.684 320 T HA -0.009 3.963 4.350 -0.630 0.000 0.267 320 T C 1.925 176.657 174.700 0.054 0.000 1.036 320 T CA 1.025 63.205 62.100 0.133 0.000 1.148 320 T CB -0.493 68.473 68.868 0.162 0.000 0.863 320 T HN 0.248 nan 8.240 nan 0.000 0.436 321 L N 0.073 121.295 121.223 -0.003 0.000 2.291 321 L HA 0.002 3.965 4.340 -0.630 0.000 0.214 321 L C 2.029 178.892 176.870 -0.013 0.000 1.120 321 L CA 0.574 55.401 54.840 -0.023 0.000 0.799 321 L CB -0.270 41.764 42.059 -0.042 0.000 0.925 321 L HN 0.380 nan 8.230 nan 0.000 0.446 322 C N -1.710 117.587 119.300 -0.005 0.000 2.906 322 C HA 0.243 4.326 4.460 -0.630 0.000 0.274 322 C C 0.964 175.958 174.990 0.006 0.000 1.257 322 C CA -1.216 57.800 59.018 -0.003 0.000 1.695 322 C CB -1.081 26.655 27.740 -0.007 0.000 1.958 322 C HN 0.669 nan 8.230 nan 0.000 0.619 323 C N 1.666 120.977 119.300 0.018 0.000 2.181 323 C HA 0.198 4.281 4.460 -0.630 0.000 0.249 323 C C 1.541 176.539 174.990 0.015 0.000 0.928 323 C CA 1.263 60.294 59.018 0.022 0.000 2.956 323 C CB -2.078 25.672 27.740 0.018 0.000 1.717 323 C HN 1.190 nan 8.230 nan 0.000 0.328 324 G N 2.386 111.196 108.800 0.016 0.000 3.349 324 G HA2 -0.118 3.464 3.960 -0.630 0.000 0.202 324 G HA3 -0.118 3.464 3.960 -0.630 0.000 0.202 324 G C -0.278 174.628 174.900 0.010 0.000 1.588 324 G CA 0.797 45.901 45.100 0.007 0.000 1.198 324 G HN 1.603 nan 8.290 nan 0.000 0.588 325 K N 0.286 120.690 120.400 0.008 0.000 2.556 325 K HA 0.605 4.548 4.320 -0.630 0.000 0.274 325 K C -0.115 176.485 176.600 -0.001 0.000 0.966 325 K CA -0.620 55.670 56.287 0.005 0.000 0.865 325 K CB 1.447 33.949 32.500 0.002 0.000 1.444 325 K HN 0.340 nan 8.250 nan 0.000 0.433 331 D N -1.825 118.525 120.400 -0.084 0.000 1.262 331 D HA 0.688 4.950 4.640 -0.630 0.000 0.732 331 D C 0.847 177.080 176.300 -0.113 0.000 0.888 331 D CA 2.119 56.104 54.000 -0.025 0.000 0.984 331 D CB -1.064 39.818 40.800 0.137 0.000 2.704 331 D HN 2.019 nan 8.370 nan 0.000 0.290 332 E N 0.000 120.056 120.200 -0.241 0.000 2.725 332 E HA 0.000 3.972 4.350 -0.630 0.000 0.291 332 E CA 0.000 nan 56.400 nan 0.000 0.976 332 E CB 0.000 nan 29.700 nan 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440