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 1z7q_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFRNNYDGDT VTFSPTGRLF QVEYALEAIK QGSVTVGLRS NTHAVLVALK DATA SEQUENCE RNADELSSYQ KKIIKCDEHM GLSLAGLAPD ARVLSNYLRQ QCNYSSLVFN DATA SEQUENCE RKLAVERAGH LLCDKAQKNT QSYGGRPYGV GLLIIGYDKS GAHLLEFQPS DATA SEQUENCE GNVTELYGTA IGARSQGAKT YLERTLDTFI KIDGNPDELI KAGVEAISQS DATA SEQUENCE LRDESLTVDN LSIAIVGKDT PFTIYDGEAV AKYI 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 0.000 176.544 176.300 0.406 0.000 1.140 1 M CA 0.000 55.451 55.300 0.252 0.000 0.988 1 M CB 0.000 32.799 32.600 0.332 0.000 1.302 2 F N 1.309 121.268 119.950 0.015 0.000 2.659 2 F HA -0.169 4.358 4.527 -0.000 0.000 0.368 2 F C 0.392 176.200 175.800 0.014 0.000 1.083 2 F CA 0.357 58.368 58.000 0.018 0.000 1.195 2 F CB -1.018 37.989 39.000 0.012 0.000 1.616 2 F HN 0.619 nan 8.300 nan 0.000 0.801 3 R N 0.452 120.990 120.500 0.063 0.000 2.981 3 R HA 0.779 5.119 4.340 -0.000 0.000 0.228 3 R C -0.536 175.780 176.300 0.027 0.000 1.421 3 R CA -0.946 55.180 56.100 0.043 0.000 1.073 3 R CB 0.942 31.250 30.300 0.013 0.000 1.568 3 R HN 0.263 nan 8.270 nan 0.000 0.514 4 N N -0.878 117.837 118.700 0.024 0.000 2.751 4 N HA 0.210 4.950 4.740 -0.000 0.000 0.238 4 N C -1.393 174.122 175.510 0.010 0.000 1.351 4 N CA -0.218 52.875 53.050 0.071 0.000 0.751 4 N CB 0.341 38.867 38.487 0.064 0.000 1.342 4 N HN 0.582 nan 8.380 nan 0.000 0.540 5 N N 0.501 119.085 118.700 -0.192 0.000 2.535 5 N HA 0.014 4.754 4.740 -0.000 0.000 0.203 5 N C -0.407 174.797 175.510 -0.511 0.000 1.301 5 N CA 0.552 53.378 53.050 -0.373 0.000 0.859 5 N CB 0.111 38.306 38.487 -0.487 0.000 1.055 5 N HN 0.511 nan 8.380 nan 0.000 0.457 6 Y N -1.009 119.374 120.300 0.138 0.000 2.588 6 Y HA 0.166 4.716 4.550 -0.000 0.000 0.247 6 Y C 0.584 176.609 175.900 0.209 0.000 1.157 6 Y CA -0.678 57.519 58.100 0.163 0.000 1.215 6 Y CB 0.338 38.916 38.460 0.197 0.000 1.245 6 Y HN 0.119 nan 8.280 nan 0.000 0.534 7 D N -1.699 118.867 120.400 0.278 0.000 2.440 7 D HA 0.155 4.795 4.640 -0.000 0.000 0.216 7 D C 1.714 178.096 176.300 0.138 0.000 1.150 7 D CA 0.343 54.471 54.000 0.215 0.000 0.832 7 D CB -0.167 40.751 40.800 0.196 0.000 0.992 7 D HN 0.244 nan 8.370 nan 0.000 0.502 8 G N -0.043 108.822 108.800 0.108 0.000 2.421 8 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 8 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 8 G C 0.315 175.263 174.900 0.081 0.000 1.143 8 G CA 0.337 45.490 45.100 0.088 0.000 0.784 8 G HN 0.252 nan 8.290 nan 0.000 0.541 9 D N -1.740 118.706 120.400 0.076 0.000 2.645 9 D HA 0.197 4.837 4.640 -0.000 0.000 0.228 9 D C 0.313 176.619 176.300 0.010 0.000 1.148 9 D CA -0.391 53.648 54.000 0.065 0.000 0.860 9 D CB 1.619 42.519 40.800 0.166 0.000 1.548 9 D HN -0.087 nan 8.370 nan 0.000 0.460 10 T N -0.674 113.864 114.554 -0.025 0.000 3.051 10 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 10 T C 1.105 175.739 174.700 -0.111 0.000 1.127 10 T CA 0.721 62.775 62.100 -0.078 0.000 1.107 10 T CB -0.068 68.749 68.868 -0.085 0.000 0.898 10 T HN 0.171 nan 8.240 nan 0.000 0.517 11 V N 2.057 121.943 119.914 -0.046 0.000 3.189 11 V HA 0.351 4.471 4.120 -0.000 0.000 0.366 11 V C -0.367 175.662 176.094 -0.108 0.000 1.313 11 V CA 0.167 62.424 62.300 -0.072 0.000 1.302 11 V CB -0.695 31.158 31.823 0.051 0.000 1.260 11 V HN 0.506 nan 8.190 nan 0.000 0.484 12 T N 0.868 115.337 114.554 -0.143 0.000 2.928 12 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 12 T C -0.901 173.729 174.700 -0.116 0.000 1.000 12 T CA -0.231 61.826 62.100 -0.071 0.000 0.989 12 T CB 1.236 70.142 68.868 0.064 0.000 1.005 12 T HN 0.035 nan 8.240 nan 0.000 0.442 13 F N 3.150 123.094 119.950 -0.011 0.000 2.410 13 F HA 0.446 4.973 4.527 -0.000 0.000 0.348 13 F C 1.448 177.159 175.800 -0.149 0.000 1.106 13 F CA -0.659 57.282 58.000 -0.097 0.000 1.163 13 F CB 0.959 39.899 39.000 -0.100 0.000 1.129 13 F HN 0.586 nan 8.300 nan 0.000 0.516 14 S N 3.663 119.316 115.700 -0.079 0.000 2.632 14 S HA 0.318 4.788 4.470 -0.000 0.000 0.267 14 S C -1.912 172.421 174.600 -0.445 0.000 1.276 14 S CA -1.118 56.806 58.200 -0.460 0.000 0.998 14 S CB 1.234 64.155 63.200 -0.465 0.000 0.953 14 S HN 0.395 nan 8.310 nan 0.000 0.547 15 P HA -0.126 nan 4.420 nan 0.000 0.218 15 P C 1.471 178.627 177.300 -0.240 0.000 1.146 15 P CA 1.828 64.712 63.100 -0.360 0.000 0.820 15 P CB -0.279 31.222 31.700 -0.333 0.000 0.778 16 T N -6.034 108.381 114.554 -0.232 0.000 3.081 16 T HA 0.303 4.653 4.350 -0.000 0.000 0.255 16 T C 1.284 175.867 174.700 -0.195 0.000 1.113 16 T CA 0.489 62.483 62.100 -0.176 0.000 1.082 16 T CB -0.545 68.246 68.868 -0.128 0.000 0.939 16 T HN 0.215 nan 8.240 nan 0.000 0.506 17 G N 1.397 110.064 108.800 -0.222 0.000 2.226 17 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.176 17 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.176 17 G C -0.256 174.597 174.900 -0.079 0.000 1.042 17 G CA -0.638 44.317 45.100 -0.241 0.000 0.732 17 G HN 0.703 nan 8.290 nan 0.000 0.494 18 R N -0.813 119.614 120.500 -0.122 0.000 2.711 18 R HA 0.720 5.060 4.340 -0.000 0.000 0.284 18 R C -0.060 176.056 176.300 -0.306 0.000 0.968 18 R CA -0.947 54.999 56.100 -0.257 0.000 0.924 18 R CB 1.628 31.590 30.300 -0.564 0.000 1.162 18 R HN 0.140 nan 8.270 nan 0.000 0.465 19 L N 3.664 124.733 121.223 -0.257 0.000 2.426 19 L HA 0.265 4.605 4.340 -0.000 0.000 0.255 19 L C 0.327 177.068 176.870 -0.214 0.000 1.080 19 L CA -0.353 54.339 54.840 -0.246 0.000 0.960 19 L CB 0.295 42.237 42.059 -0.195 0.000 1.326 19 L HN 0.657 nan 8.230 nan 0.000 0.441 20 F N 0.139 119.967 119.950 -0.204 0.000 2.120 20 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 20 F C 2.495 177.867 175.800 -0.714 0.000 1.095 20 F CA 1.199 58.934 58.000 -0.442 0.000 1.249 20 F CB -0.274 38.459 39.000 -0.444 0.000 0.995 20 F HN 0.513 nan 8.300 nan 0.000 0.480 21 Q N 0.143 119.781 119.800 -0.270 0.000 2.135 21 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 21 Q C 2.577 178.515 176.000 -0.103 0.000 0.981 21 Q CA 1.361 57.043 55.803 -0.203 0.000 0.856 21 Q CB -0.789 27.904 28.738 -0.074 0.000 0.902 21 Q HN 0.316 nan 8.270 nan 0.000 0.425 22 V N 0.814 120.672 119.914 -0.093 0.000 2.358 22 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 22 V C 2.133 178.226 176.094 -0.001 0.000 1.047 22 V CA 1.631 63.906 62.300 -0.042 0.000 1.035 22 V CB -0.454 31.334 31.823 -0.057 0.000 0.658 22 V HN 0.358 nan 8.190 nan 0.000 0.452 23 E N -0.571 119.622 120.200 -0.011 0.000 2.058 23 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 23 E C 2.253 178.973 176.600 0.200 0.000 0.997 23 E CA 1.644 58.095 56.400 0.084 0.000 0.801 23 E CB -0.208 29.583 29.700 0.152 0.000 0.746 23 E HN 0.636 nan 8.360 nan 0.000 0.450 24 Y N 0.333 120.684 120.300 0.085 0.000 2.256 24 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 24 Y C 2.284 178.206 175.900 0.037 0.000 1.155 24 Y CA 0.623 58.752 58.100 0.050 0.000 1.203 24 Y CB -1.189 37.295 38.460 0.040 0.000 0.980 24 Y HN 0.052 nan 8.280 nan 0.000 0.530 25 A N 0.343 123.276 122.820 0.189 0.000 1.865 25 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 25 A C 2.234 179.876 177.584 0.097 0.000 1.191 25 A CA 1.603 53.710 52.037 0.116 0.000 0.623 25 A CB -0.961 18.084 19.000 0.075 0.000 0.826 25 A HN 0.281 nan 8.150 nan 0.000 0.444 26 L N -0.234 121.039 121.223 0.083 0.000 2.043 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 26 L C 2.377 179.291 176.870 0.072 0.000 1.075 26 L CA 2.263 57.141 54.840 0.062 0.000 0.752 26 L CB -1.792 40.297 42.059 0.050 0.000 0.891 26 L HN 0.464 nan 8.230 nan 0.000 0.432 27 E N -0.096 120.161 120.200 0.096 0.000 2.219 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 27 E C 2.140 178.773 176.600 0.056 0.000 0.998 27 E CA 1.295 57.741 56.400 0.077 0.000 0.818 27 E CB -0.070 29.682 29.700 0.086 0.000 0.741 27 E HN 0.436 nan 8.360 nan 0.000 0.477 28 A N -0.611 122.247 122.820 0.064 0.000 2.072 28 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 28 A C 1.859 179.476 177.584 0.054 0.000 1.156 28 A CA 0.567 52.636 52.037 0.053 0.000 0.701 28 A CB -0.185 18.851 19.000 0.060 0.000 0.816 28 A HN 0.215 nan 8.150 nan 0.000 0.458 29 I N 0.142 120.747 120.570 0.059 0.000 2.353 29 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 29 I C 2.122 178.268 176.117 0.049 0.000 1.119 29 I CA 1.315 62.650 61.300 0.059 0.000 1.417 29 I CB -0.231 37.804 38.000 0.059 0.000 1.078 29 I HN 0.195 nan 8.210 nan 0.000 0.421 30 K N -0.071 120.355 120.400 0.045 0.000 2.211 30 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 30 K C 1.923 178.543 176.600 0.033 0.000 1.050 30 K CA 0.731 57.041 56.287 0.038 0.000 0.945 30 K CB -0.130 32.392 32.500 0.037 0.000 0.732 30 K HN 0.274 nan 8.250 nan 0.000 0.451 31 Q N 0.418 120.237 119.800 0.032 0.000 2.435 31 Q HA 0.022 4.362 4.340 -0.000 0.000 0.207 31 Q C 0.818 176.836 176.000 0.030 0.000 0.956 31 Q CA 0.440 56.259 55.803 0.027 0.000 0.917 31 Q CB 0.295 29.046 28.738 0.023 0.000 0.997 31 Q HN 0.288 nan 8.270 nan 0.000 0.497 32 G N -0.159 108.663 108.800 0.036 0.000 2.557 32 G HA2 0.265 4.225 3.960 -0.000 0.000 0.292 32 G HA3 0.265 4.225 3.960 -0.000 0.000 0.292 32 G C -0.365 174.557 174.900 0.036 0.000 1.237 32 G CA -0.358 44.765 45.100 0.038 0.000 0.978 32 G HN 0.128 nan 8.290 nan 0.000 0.498 33 S N -1.941 113.782 115.700 0.039 0.000 2.606 33 S HA 0.316 4.786 4.470 -0.000 0.000 0.257 33 S C 0.648 175.267 174.600 0.032 0.000 1.327 33 S CA -0.068 58.154 58.200 0.036 0.000 0.984 33 S CB 0.556 63.782 63.200 0.042 0.000 0.941 33 S HN 1.236 nan 8.310 nan 0.000 0.576 34 V N 0.585 120.513 119.914 0.024 0.000 2.863 34 V HA 0.866 4.986 4.120 -0.000 0.000 0.307 34 V C 0.061 176.161 176.094 0.011 0.000 1.061 34 V CA -0.219 62.091 62.300 0.017 0.000 1.024 34 V CB 1.262 33.090 31.823 0.008 0.000 1.049 34 V HN 0.875 nan 8.190 nan 0.000 0.471 35 T N 1.937 116.497 114.554 0.009 0.000 3.012 35 T HA 0.617 4.967 4.350 -0.000 0.000 0.330 35 T C -1.516 173.182 174.700 -0.004 0.000 1.321 35 T CA -0.246 61.856 62.100 0.003 0.000 1.067 35 T CB 1.588 70.468 68.868 0.019 0.000 1.235 35 T HN 0.927 nan 8.240 nan 0.000 0.479 36 V N 2.352 122.253 119.914 -0.023 0.000 2.914 36 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 36 V C 0.464 176.536 176.094 -0.037 0.000 1.084 36 V CA -0.308 61.971 62.300 -0.036 0.000 0.963 36 V CB 2.185 33.963 31.823 -0.076 0.000 1.025 36 V HN 1.173 nan 8.190 nan 0.000 0.432 37 G N 2.999 111.780 108.800 -0.032 0.000 2.719 37 G HA2 0.808 4.768 3.960 -0.000 0.000 0.298 37 G HA3 0.808 4.768 3.960 -0.000 0.000 0.298 37 G C -1.619 173.247 174.900 -0.056 0.000 1.411 37 G CA -0.541 44.543 45.100 -0.026 0.000 0.991 37 G HN 1.130 nan 8.290 nan 0.000 0.509 38 L N -0.339 120.827 121.223 -0.096 0.000 2.653 38 L HA 1.008 5.347 4.340 -0.000 0.000 0.257 38 L C -1.095 175.714 176.870 -0.101 0.000 0.969 38 L CA -1.494 53.234 54.840 -0.187 0.000 0.869 38 L CB 2.452 44.176 42.059 -0.558 0.000 1.439 38 L HN 0.848 nan 8.230 nan 0.000 0.414 39 R N 0.313 120.822 120.500 0.015 0.000 2.739 39 R HA 0.844 5.184 4.340 -0.000 0.000 0.271 39 R C -0.689 175.754 176.300 0.238 0.000 1.010 39 R CA 0.106 56.281 56.100 0.124 0.000 0.897 39 R CB 1.474 31.876 30.300 0.170 0.000 1.236 39 R HN 0.905 nan 8.270 nan 0.000 0.466 40 S N 0.153 115.983 115.700 0.217 0.000 4.093 40 S HA 0.407 4.877 4.470 -0.000 0.000 0.213 40 S C 0.071 174.781 174.600 0.183 0.000 1.039 40 S CA -0.587 57.746 58.200 0.221 0.000 1.687 40 S CB 0.167 63.485 63.200 0.197 0.000 0.882 40 S HN 0.644 nan 8.310 nan 0.000 0.701 41 N N 0.901 119.693 118.700 0.154 0.000 2.200 41 N HA 0.250 4.990 4.740 -0.000 0.000 0.224 41 N C 0.213 175.803 175.510 0.134 0.000 1.179 41 N CA 0.828 53.954 53.050 0.127 0.000 0.877 41 N CB 0.997 39.541 38.487 0.095 0.000 1.072 41 N HN 0.830 nan 8.380 nan 0.000 0.519 42 T N -4.192 110.446 114.554 0.139 0.000 3.046 42 T HA 0.270 4.620 4.350 -0.000 0.000 0.270 42 T C -0.022 174.417 174.700 -0.435 0.000 0.920 42 T CA 0.107 62.187 62.100 -0.034 0.000 0.874 42 T CB 0.642 69.561 68.868 0.085 0.000 1.214 42 T HN 0.026 nan 8.240 nan 0.000 0.536 43 H N 0.354 119.435 119.070 0.017 0.000 2.981 43 H HA 0.844 5.400 4.556 -0.000 0.000 0.327 43 H C -0.983 174.381 175.328 0.061 0.000 1.342 43 H CA -0.583 55.466 56.048 0.002 0.000 1.123 43 H CB 1.452 31.200 29.762 -0.024 0.000 1.851 43 H HN 0.424 nan 8.280 nan 0.000 0.531 44 A N 0.649 123.584 122.820 0.192 0.000 2.498 44 A HA 0.794 5.114 4.320 -0.000 0.000 0.298 44 A C -1.442 176.194 177.584 0.086 0.000 1.075 44 A CA -0.651 51.470 52.037 0.141 0.000 0.714 44 A CB 1.503 20.607 19.000 0.173 0.000 1.299 44 A HN 0.363 nan 8.150 nan 0.000 0.407 45 V N 1.456 121.389 119.914 0.031 0.000 2.888 45 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 45 V C -0.932 175.146 176.094 -0.027 0.000 1.114 45 V CA -0.327 61.958 62.300 -0.025 0.000 0.940 45 V CB 1.876 33.648 31.823 -0.086 0.000 1.021 45 V HN 0.787 nan 8.190 nan 0.000 0.426 46 L N 4.316 125.518 121.223 -0.034 0.000 2.356 46 L HA 0.749 5.089 4.340 -0.000 0.000 0.277 46 L C -1.080 175.754 176.870 -0.060 0.000 0.996 46 L CA -0.782 54.047 54.840 -0.018 0.000 0.822 46 L CB 2.140 44.226 42.059 0.045 0.000 1.256 46 L HN 0.369 nan 8.230 nan 0.000 0.413 47 V N 2.583 122.459 119.914 -0.064 0.000 2.483 47 V HA 0.799 4.919 4.120 -0.000 0.000 0.297 47 V C -0.233 175.829 176.094 -0.053 0.000 1.027 47 V CA -0.424 61.826 62.300 -0.083 0.000 0.855 47 V CB 1.682 33.435 31.823 -0.117 0.000 0.995 47 V HN 0.846 nan 8.190 nan 0.000 0.424 48 A N 4.365 127.160 122.820 -0.042 0.000 2.454 48 A HA 0.902 5.222 4.320 -0.000 0.000 0.302 48 A C -1.312 176.256 177.584 -0.027 0.000 1.079 48 A CA -0.641 51.383 52.037 -0.022 0.000 0.731 48 A CB 1.782 20.781 19.000 -0.001 0.000 1.299 48 A HN 0.913 nan 8.150 nan 0.000 0.413 49 L N 1.787 123.002 121.223 -0.014 0.000 2.321 49 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 49 L C -0.004 176.876 176.870 0.017 0.000 1.050 49 L CA -0.273 54.559 54.840 -0.014 0.000 0.893 49 L CB -0.221 41.834 42.059 -0.008 0.000 1.272 49 L HN 0.622 nan 8.230 nan 0.000 0.435 50 K N 3.714 124.122 120.400 0.013 0.000 2.436 50 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 50 K C -0.009 176.706 176.600 0.193 0.000 0.999 50 K CA 0.027 56.365 56.287 0.086 0.000 0.980 50 K CB 0.918 33.467 32.500 0.082 0.000 0.919 50 K HN 0.582 nan 8.250 nan 0.000 0.484 51 R N 1.349 121.979 120.500 0.216 0.000 2.875 51 R HA 0.267 4.607 4.340 -0.000 0.000 0.251 51 R C -0.618 175.775 176.300 0.154 0.000 1.123 51 R CA -0.616 55.610 56.100 0.211 0.000 1.064 51 R CB 0.977 31.336 30.300 0.099 0.000 1.205 51 R HN 0.966 nan 8.270 nan 0.000 0.503 52 N N -0.372 118.321 118.700 -0.011 0.000 3.106 52 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 52 N C -1.029 174.397 175.510 -0.140 0.000 1.506 52 N CA -0.340 52.586 53.050 -0.207 0.000 0.876 52 N CB 1.166 39.222 38.487 -0.719 0.000 1.452 52 N HN 0.502 nan 8.380 nan 0.000 0.542 53 A N 0.164 122.892 122.820 -0.153 0.000 2.383 53 A HA 0.324 4.644 4.320 -0.000 0.000 0.225 53 A C 0.120 177.646 177.584 -0.097 0.000 1.946 53 A CA 0.979 52.960 52.037 -0.094 0.000 0.739 53 A CB -0.803 18.154 19.000 -0.072 0.000 1.405 53 A HN 0.697 nan 8.150 nan 0.000 0.548 54 D N -1.386 118.955 120.400 -0.100 0.000 2.511 54 D HA 0.306 4.946 4.640 -0.000 0.000 0.276 54 D C 0.587 176.823 176.300 -0.106 0.000 1.220 54 D CA -0.301 53.651 54.000 -0.079 0.000 1.077 54 D CB 0.495 41.261 40.800 -0.057 0.000 1.126 54 D HN 0.448 nan 8.370 nan 0.000 0.583 55 E N -0.296 119.864 120.200 -0.066 0.000 2.502 55 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 55 E C 0.966 177.535 176.600 -0.052 0.000 1.062 55 E CA 0.213 56.581 56.400 -0.053 0.000 0.867 55 E CB 0.214 29.903 29.700 -0.017 0.000 0.888 55 E HN 0.139 nan 8.360 nan 0.000 0.510 56 L N 0.331 121.518 121.223 -0.059 0.000 2.470 56 L HA 0.134 4.474 4.340 -0.000 0.000 0.219 56 L C 1.492 178.325 176.870 -0.061 0.000 1.071 56 L CA 0.502 55.315 54.840 -0.045 0.000 0.850 56 L CB -0.639 41.401 42.059 -0.032 0.000 1.040 56 L HN 0.048 nan 8.230 nan 0.000 0.475 57 S N 0.029 115.671 115.700 -0.098 0.000 2.655 57 S HA 0.401 4.871 4.470 -0.000 0.000 0.265 57 S C 0.465 174.970 174.600 -0.159 0.000 1.240 57 S CA -0.372 57.763 58.200 -0.109 0.000 0.986 57 S CB 1.537 64.667 63.200 -0.117 0.000 0.985 57 S HN 0.287 nan 8.310 nan 0.000 0.562 58 S N -0.193 115.435 115.700 -0.119 0.000 2.687 58 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 58 S C -1.170 173.345 174.600 -0.142 0.000 1.170 58 S CA -0.803 57.344 58.200 -0.089 0.000 1.008 58 S CB -0.055 63.151 63.200 0.009 0.000 1.026 58 S HN 0.652 nan 8.310 nan 0.000 0.541 59 Y N 0.814 121.120 120.300 0.010 0.000 2.359 59 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 59 Y C 0.931 176.837 175.900 0.011 0.000 1.058 59 Y CA -0.273 57.834 58.100 0.011 0.000 1.244 59 Y CB 0.628 39.095 38.460 0.011 0.000 1.187 59 Y HN 0.695 nan 8.280 nan 0.000 0.510 60 Q N 4.974 124.850 119.800 0.127 0.000 2.281 60 Q HA 0.104 4.444 4.340 -0.000 0.000 0.267 60 Q C -0.324 175.727 176.000 0.086 0.000 1.053 60 Q CA -0.594 55.259 55.803 0.083 0.000 0.905 60 Q CB 0.397 29.167 28.738 0.052 0.000 1.195 60 Q HN 0.610 nan 8.270 nan 0.000 0.398 61 K N 2.846 123.288 120.400 0.071 0.000 2.286 61 K HA 0.013 4.333 4.320 -0.000 0.000 0.256 61 K C -0.224 176.404 176.600 0.046 0.000 0.999 61 K CA 0.061 56.382 56.287 0.056 0.000 0.908 61 K CB 0.480 33.007 32.500 0.045 0.000 0.981 61 K HN 0.595 nan 8.250 nan 0.000 0.500 62 K N 0.496 120.921 120.400 0.041 0.000 2.702 62 K HA 0.257 4.577 4.320 -0.000 0.000 0.182 62 K C -0.644 175.980 176.600 0.040 0.000 1.167 62 K CA -0.467 55.843 56.287 0.038 0.000 1.128 62 K CB 0.342 32.865 32.500 0.039 0.000 0.838 62 K HN 0.306 nan 8.250 nan 0.000 0.491 63 I N 2.100 122.699 120.570 0.048 0.000 2.474 63 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 63 I C -0.339 175.826 176.117 0.079 0.000 1.005 63 I CA -1.128 60.219 61.300 0.080 0.000 1.113 63 I CB 1.617 39.668 38.000 0.085 0.000 1.289 63 I HN 0.122 nan 8.210 nan 0.000 0.436 64 I N 4.696 125.310 120.570 0.074 0.000 2.569 64 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 64 I C -0.030 176.030 176.117 -0.095 0.000 1.088 64 I CA -0.662 60.640 61.300 0.004 0.000 1.047 64 I CB 2.667 40.640 38.000 -0.044 0.000 1.237 64 I HN 0.498 nan 8.210 nan 0.000 0.421 65 K N 3.516 123.861 120.400 -0.093 0.000 2.107 65 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 65 K C -0.200 176.217 176.600 -0.306 0.000 1.012 65 K CA -0.272 55.840 56.287 -0.291 0.000 0.920 65 K CB 1.278 33.742 32.500 -0.061 0.000 1.033 65 K HN 0.820 nan 8.250 nan 0.000 0.478 66 C N 0.389 119.452 119.300 -0.395 0.000 4.272 66 C HA 0.333 4.793 4.460 -0.000 0.000 0.504 66 C C -0.432 174.386 174.990 -0.288 0.000 1.555 66 C CA -0.376 58.462 59.018 -0.300 0.000 2.276 66 C CB 0.170 27.722 27.740 -0.314 0.000 3.414 66 C HN 0.945 nan 8.230 nan 0.000 0.636 67 D N -0.824 119.372 120.400 -0.340 0.000 2.804 67 D HA 0.094 4.734 4.640 -0.000 0.000 0.309 67 D C -0.115 176.032 176.300 -0.255 0.000 1.311 67 D CA -0.275 53.531 54.000 -0.323 0.000 0.765 67 D CB 0.476 40.953 40.800 -0.539 0.000 1.293 67 D HN -0.172 nan 8.370 nan 0.000 0.434 68 E N -0.541 119.561 120.200 -0.163 0.000 2.338 68 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 68 E C 0.739 177.394 176.600 0.093 0.000 1.007 68 E CA 1.051 57.451 56.400 0.001 0.000 0.849 68 E CB -0.207 29.522 29.700 0.048 0.000 0.774 68 E HN 0.478 nan 8.360 nan 0.000 0.506 69 H N -2.120 116.991 119.070 0.069 0.000 2.581 69 H HA 0.539 5.095 4.556 -0.000 0.000 0.275 69 H C 0.194 175.556 175.328 0.057 0.000 1.126 69 H CA -0.397 55.719 56.048 0.114 0.000 1.097 69 H CB 0.085 29.915 29.762 0.113 0.000 1.626 69 H HN -0.118 nan 8.280 nan 0.000 0.565 70 M N 0.412 119.891 119.600 -0.201 0.000 2.465 70 M HA 0.582 5.062 4.480 -0.000 0.000 0.284 70 M C -1.566 174.247 176.300 -0.812 0.000 1.212 70 M CA -0.360 54.779 55.300 -0.269 0.000 0.910 70 M CB 2.444 34.934 32.600 -0.183 0.000 1.725 70 M HN 0.497 nan 8.290 nan 0.000 0.477 71 G N 3.051 111.412 108.800 -0.731 0.000 2.550 71 G HA2 0.691 4.651 3.960 -0.000 0.000 0.293 71 G HA3 0.691 4.651 3.960 -0.000 0.000 0.293 71 G C -2.295 172.453 174.900 -0.253 0.000 1.402 71 G CA -0.714 43.846 45.100 -0.900 0.000 0.784 71 G HN 0.945 nan 8.290 nan 0.000 0.482 72 L N -1.960 119.191 121.223 -0.121 0.000 2.600 72 L HA 0.952 5.292 4.340 -0.000 0.000 0.257 72 L C -0.513 176.381 176.870 0.041 0.000 1.048 72 L CA -0.926 53.907 54.840 -0.011 0.000 0.869 72 L CB 1.081 43.102 42.059 -0.064 0.000 1.482 72 L HN 1.046 nan 8.230 nan 0.000 0.408 73 S N 1.036 116.764 115.700 0.047 0.000 2.638 73 S HA 0.923 5.393 4.470 -0.000 0.000 0.302 73 S C -0.494 174.129 174.600 0.038 0.000 1.096 73 S CA -0.697 57.532 58.200 0.048 0.000 0.953 73 S CB 2.262 65.492 63.200 0.051 0.000 1.107 73 S HN 0.905 nan 8.310 nan 0.000 0.503 74 L N -2.132 119.115 121.223 0.039 0.000 2.303 74 L HA 1.096 5.436 4.340 -0.000 0.000 0.256 74 L C -0.763 176.139 176.870 0.054 0.000 1.034 74 L CA -1.267 53.602 54.840 0.047 0.000 0.832 74 L CB 1.318 43.398 42.059 0.036 0.000 1.403 74 L HN 1.044 nan 8.230 nan 0.000 0.419 75 A N -0.203 122.657 122.820 0.066 0.000 2.437 75 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 75 A C 0.009 177.636 177.584 0.071 0.000 1.038 75 A CA 0.187 52.261 52.037 0.062 0.000 0.708 75 A CB 0.657 19.693 19.000 0.060 0.000 1.251 75 A HN 2.253 nan 8.150 nan 0.000 0.409 76 G N 0.200 109.037 108.800 0.062 0.000 2.378 76 G HA2 0.126 4.086 3.960 -0.000 0.000 0.198 76 G HA3 0.126 4.086 3.960 -0.000 0.000 0.198 76 G C -0.550 174.388 174.900 0.063 0.000 1.223 76 G CA -0.482 44.658 45.100 0.066 0.000 1.088 76 G HN 1.384 nan 8.290 nan 0.000 0.530 77 L N 1.567 122.832 121.223 0.071 0.000 2.698 77 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 77 L C 2.264 179.173 176.870 0.065 0.000 1.154 77 L CA 0.377 55.257 54.840 0.066 0.000 0.964 77 L CB 0.219 42.323 42.059 0.075 0.000 1.272 77 L HN 1.051 nan 8.230 nan 0.000 0.483 78 A N 6.279 129.129 122.820 0.050 0.000 1.884 78 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 78 A C -0.113 177.496 177.584 0.043 0.000 1.197 78 A CA 1.814 53.876 52.037 0.042 0.000 0.637 78 A CB -1.513 17.508 19.000 0.034 0.000 0.827 78 A HN 0.648 nan 8.150 nan 0.000 0.450 79 P HA -0.164 nan 4.420 nan 0.000 0.214 79 P C 0.698 178.040 177.300 0.068 0.000 1.163 79 P CA 1.573 64.703 63.100 0.049 0.000 0.889 79 P CB -0.171 31.558 31.700 0.047 0.000 0.790 80 D N -0.672 119.790 120.400 0.104 0.000 2.133 80 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 80 D C 1.978 178.318 176.300 0.067 0.000 1.001 80 D CA 1.838 55.943 54.000 0.174 0.000 0.844 80 D CB -0.879 40.076 40.800 0.259 0.000 0.944 80 D HN 0.090 nan 8.370 nan 0.000 0.447 81 A N 1.210 124.051 122.820 0.036 0.000 1.883 81 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 81 A C 2.197 179.758 177.584 -0.039 0.000 1.186 81 A CA 1.669 53.693 52.037 -0.022 0.000 0.624 81 A CB -0.559 18.442 19.000 0.001 0.000 0.822 81 A HN 0.100 nan 8.150 nan 0.000 0.444 82 R N -0.243 120.254 120.500 -0.005 0.000 2.094 82 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 82 R C 2.064 178.358 176.300 -0.010 0.000 1.137 82 R CA 2.225 58.321 56.100 -0.006 0.000 0.943 82 R CB -0.725 29.582 30.300 0.012 0.000 0.850 82 R HN 0.357 nan 8.270 nan 0.000 0.433 83 V N 1.601 121.520 119.914 0.008 0.000 2.287 83 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 83 V C 2.540 178.616 176.094 -0.029 0.000 1.053 83 V CA 1.926 64.238 62.300 0.020 0.000 1.027 83 V CB -0.482 31.389 31.823 0.079 0.000 0.646 83 V HN 0.319 nan 8.190 nan 0.000 0.447 84 L N 0.698 121.841 121.223 -0.134 0.000 1.976 84 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 84 L C 2.828 179.625 176.870 -0.121 0.000 1.071 84 L CA 2.036 56.743 54.840 -0.222 0.000 0.746 84 L CB -0.878 40.934 42.059 -0.412 0.000 0.890 84 L HN 0.557 nan 8.230 nan 0.000 0.432 85 S N -0.571 115.054 115.700 -0.125 0.000 2.402 85 S HA -0.257 4.213 4.470 -0.000 0.000 0.233 85 S C 1.815 176.367 174.600 -0.079 0.000 1.030 85 S CA 1.687 59.820 58.200 -0.113 0.000 1.003 85 S CB -0.699 62.441 63.200 -0.100 0.000 0.813 85 S HN 0.456 nan 8.310 nan 0.000 0.477 86 N N 0.310 118.987 118.700 -0.039 0.000 2.135 86 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 86 N C 1.714 177.225 175.510 0.001 0.000 1.027 86 N CA 1.486 54.524 53.050 -0.019 0.000 0.849 86 N CB -0.411 38.079 38.487 0.006 0.000 1.002 86 N HN 0.600 nan 8.380 nan 0.000 0.425 87 Y N 1.542 121.792 120.300 -0.083 0.000 2.207 87 Y HA -0.184 4.366 4.550 -0.000 0.000 0.287 87 Y C 2.245 178.100 175.900 -0.076 0.000 1.156 87 Y CA 1.097 59.157 58.100 -0.068 0.000 1.182 87 Y CB -0.457 37.952 38.460 -0.085 0.000 0.979 87 Y HN 0.047 nan 8.280 nan 0.000 0.521 88 L N 0.590 121.737 121.223 -0.127 0.000 2.027 88 L HA -0.141 4.198 4.340 -0.000 0.000 0.206 88 L C 2.540 179.281 176.870 -0.214 0.000 1.074 88 L CA 1.700 56.414 54.840 -0.210 0.000 0.745 88 L CB -0.699 41.271 42.059 -0.148 0.000 0.898 88 L HN 0.094 nan 8.230 nan 0.000 0.433 89 R N -1.096 119.307 120.500 -0.162 0.000 2.117 89 R HA -0.250 4.090 4.340 -0.000 0.000 0.243 89 R C 2.320 178.541 176.300 -0.131 0.000 1.143 89 R CA 1.958 57.974 56.100 -0.141 0.000 0.968 89 R CB -0.335 29.900 30.300 -0.107 0.000 0.863 89 R HN 0.514 nan 8.270 nan 0.000 0.444 90 Q N -0.216 119.493 119.800 -0.152 0.000 2.020 90 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 90 Q C 2.224 178.145 176.000 -0.131 0.000 0.982 90 Q CA 1.346 57.071 55.803 -0.130 0.000 0.838 90 Q CB 0.117 28.766 28.738 -0.148 0.000 0.899 90 Q HN 0.200 nan 8.270 nan 0.000 0.423 91 Q N -0.352 119.284 119.800 -0.273 0.000 2.152 91 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 91 Q C 2.238 178.181 176.000 -0.094 0.000 0.985 91 Q CA 1.299 56.969 55.803 -0.222 0.000 0.863 91 Q CB -0.806 27.711 28.738 -0.369 0.000 0.904 91 Q HN 0.474 nan 8.270 nan 0.000 0.422 92 C N 0.566 119.806 119.300 -0.100 0.000 2.446 92 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 92 C C 2.543 177.537 174.990 0.007 0.000 1.275 92 C CA 0.622 59.610 59.018 -0.050 0.000 1.727 92 C CB -1.301 26.377 27.740 -0.102 0.000 2.010 92 C HN 0.635 nan 8.230 nan 0.000 0.486 93 N N -0.868 117.830 118.700 -0.002 0.000 2.104 93 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 93 N C 1.783 177.360 175.510 0.112 0.000 1.024 93 N CA 1.360 54.427 53.050 0.028 0.000 0.853 93 N CB -0.264 38.219 38.487 -0.007 0.000 1.008 93 N HN 0.751 nan 8.380 nan 0.000 0.424 94 Y N 0.828 121.112 120.300 -0.026 0.000 2.089 94 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 94 Y C 2.796 178.736 175.900 0.068 0.000 1.139 94 Y CA 1.300 59.403 58.100 0.005 0.000 1.123 94 Y CB -0.444 38.016 38.460 0.001 0.000 0.980 94 Y HN 0.037 nan 8.280 nan 0.000 0.493 95 S N -0.815 115.049 115.700 0.274 0.000 2.528 95 S HA -0.187 4.283 4.470 -0.000 0.000 0.244 95 S C 1.954 176.691 174.600 0.229 0.000 0.982 95 S CA 1.259 59.584 58.200 0.208 0.000 0.953 95 S CB -0.548 62.672 63.200 0.033 0.000 0.754 95 S HN 0.558 nan 8.310 nan 0.000 0.529 96 S N -0.275 115.535 115.700 0.184 0.000 2.452 96 S HA 0.264 4.734 4.470 -0.000 0.000 0.225 96 S C 1.619 176.286 174.600 0.113 0.000 1.057 96 S CA 0.171 58.449 58.200 0.131 0.000 0.949 96 S CB -0.326 62.924 63.200 0.082 0.000 0.836 96 S HN 0.527 nan 8.310 nan 0.000 0.518 97 L N 1.276 122.555 121.223 0.093 0.000 1.988 97 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 97 L C 2.496 179.373 176.870 0.012 0.000 1.071 97 L CA 1.114 55.975 54.840 0.034 0.000 0.744 97 L CB -0.761 41.293 42.059 -0.009 0.000 0.893 97 L HN 0.191 nan 8.230 nan 0.000 0.433 98 V N -0.614 119.315 119.914 0.025 0.000 2.261 98 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 98 V C 2.058 177.984 176.094 -0.280 0.000 1.047 98 V CA 2.106 64.323 62.300 -0.138 0.000 1.015 98 V CB -0.493 31.285 31.823 -0.075 0.000 0.642 98 V HN 0.252 nan 8.190 nan 0.000 0.446 99 F N -1.102 118.905 119.950 0.095 0.000 2.656 99 F HA 0.291 4.818 4.527 -0.000 0.000 0.291 99 F C 1.298 177.119 175.800 0.035 0.000 1.122 99 F CA 0.475 58.505 58.000 0.050 0.000 1.427 99 F CB -0.370 38.647 39.000 0.028 0.000 1.125 99 F HN 0.228 nan 8.300 nan 0.000 0.583 100 N N 1.406 120.226 118.700 0.200 0.000 2.726 100 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 100 N C -0.511 175.072 175.510 0.121 0.000 1.059 100 N CA 0.149 53.274 53.050 0.126 0.000 0.701 100 N CB -0.563 37.974 38.487 0.084 0.000 0.899 100 N HN 0.489 nan 8.380 nan 0.000 0.548 101 R N 0.130 120.707 120.500 0.128 0.000 2.548 101 R HA 0.313 4.653 4.340 -0.000 0.000 0.280 101 R C -1.243 175.099 176.300 0.069 0.000 1.061 101 R CA -1.106 55.038 56.100 0.074 0.000 0.915 101 R CB 0.935 31.260 30.300 0.041 0.000 1.210 101 R HN -0.008 nan 8.270 nan 0.000 0.442 102 K N 3.186 123.620 120.400 0.056 0.000 2.412 102 K HA 0.034 4.354 4.320 -0.000 0.000 0.284 102 K C 0.016 176.641 176.600 0.042 0.000 1.046 102 K CA -0.583 55.771 56.287 0.111 0.000 0.999 102 K CB 0.473 32.999 32.500 0.045 0.000 0.941 102 K HN 0.389 nan 8.250 nan 0.000 0.474 103 L N 3.474 124.778 121.223 0.136 0.000 2.660 103 L HA -0.069 4.271 4.340 -0.000 0.000 0.272 103 L C 0.034 176.888 176.870 -0.027 0.000 1.194 103 L CA 0.691 55.553 54.840 0.037 0.000 0.945 103 L CB -0.385 41.700 42.059 0.043 0.000 1.212 103 L HN 0.766 nan 8.230 nan 0.000 0.490 104 A N 4.861 127.618 122.820 -0.105 0.000 2.483 104 A HA 0.277 4.597 4.320 -0.000 0.000 0.238 104 A C 1.332 178.816 177.584 -0.167 0.000 1.070 104 A CA 0.091 52.030 52.037 -0.163 0.000 0.770 104 A CB 0.298 19.204 19.000 -0.156 0.000 1.008 104 A HN 0.767 nan 8.150 nan 0.000 0.497 105 V N 2.069 121.837 119.914 -0.243 0.000 2.295 105 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 105 V C 2.299 178.221 176.094 -0.287 0.000 1.049 105 V CA 2.480 64.638 62.300 -0.238 0.000 1.024 105 V CB -1.258 30.405 31.823 -0.268 0.000 0.648 105 V HN 1.015 nan 8.190 nan 0.000 0.447 106 E N -0.094 119.884 120.200 -0.371 0.000 2.086 106 E HA -0.319 4.031 4.350 -0.000 0.000 0.200 106 E C 2.436 178.725 176.600 -0.520 0.000 1.012 106 E CA 1.571 57.742 56.400 -0.381 0.000 0.812 106 E CB -0.255 29.301 29.700 -0.241 0.000 0.743 106 E HN 0.306 nan 8.360 nan 0.000 0.453 107 R N 0.568 120.924 120.500 -0.240 0.000 2.091 107 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 107 R C 2.081 178.309 176.300 -0.120 0.000 1.136 107 R CA 1.493 57.558 56.100 -0.057 0.000 0.959 107 R CB -0.768 29.516 30.300 -0.026 0.000 0.856 107 R HN 0.226 nan 8.270 nan 0.000 0.437 108 A N -0.835 121.895 122.820 -0.150 0.000 2.070 108 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 108 A C 2.185 179.693 177.584 -0.127 0.000 1.159 108 A CA 1.657 53.624 52.037 -0.116 0.000 0.656 108 A CB -0.872 18.061 19.000 -0.112 0.000 0.800 108 A HN 0.470 nan 8.150 nan 0.000 0.453 109 G N -1.179 107.483 108.800 -0.230 0.000 2.404 109 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.213 109 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.213 109 G C 1.413 176.257 174.900 -0.094 0.000 1.189 109 G CA 0.819 45.807 45.100 -0.186 0.000 0.796 109 G HN 0.604 nan 8.290 nan 0.000 0.532 110 H N 0.843 119.923 119.070 0.016 0.000 2.289 110 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 110 H C 2.720 178.078 175.328 0.051 0.000 1.095 110 H CA 1.209 57.273 56.048 0.027 0.000 1.256 110 H CB -0.845 28.918 29.762 0.001 0.000 1.359 110 H HN 0.213 nan 8.280 nan 0.000 0.487 111 L N 0.172 121.491 121.223 0.160 0.000 2.042 111 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 111 L C 2.692 179.665 176.870 0.172 0.000 1.076 111 L CA 0.948 55.896 54.840 0.180 0.000 0.749 111 L CB -0.442 41.713 42.059 0.159 0.000 0.893 111 L HN 0.173 nan 8.230 nan 0.000 0.432 112 L N -1.244 120.026 121.223 0.079 0.000 2.376 112 L HA -0.202 4.138 4.340 -0.000 0.000 0.219 112 L C 2.656 179.601 176.870 0.126 0.000 1.133 112 L CA 0.390 55.211 54.840 -0.031 0.000 0.816 112 L CB -0.179 41.722 42.059 -0.263 0.000 0.933 112 L HN 0.497 nan 8.230 nan 0.000 0.449 113 C N -0.231 119.184 119.300 0.192 0.000 2.522 113 C HA -0.070 4.390 4.460 -0.000 0.000 0.280 113 C C 2.327 177.408 174.990 0.151 0.000 1.303 113 C CA 0.484 59.638 59.018 0.226 0.000 1.709 113 C CB -0.398 27.451 27.740 0.181 0.000 2.071 113 C HN 0.482 nan 8.230 nan 0.000 0.492 114 D N 0.535 121.004 120.400 0.115 0.000 2.264 114 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 114 D C 2.107 178.432 176.300 0.041 0.000 0.966 114 D CA 1.043 55.089 54.000 0.077 0.000 0.864 114 D CB -0.389 40.457 40.800 0.076 0.000 0.933 114 D HN 0.668 nan 8.370 nan 0.000 0.499 115 K N 0.586 120.985 120.400 -0.002 0.000 2.098 115 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 115 K C 1.961 178.619 176.600 0.096 0.000 1.051 115 K CA 0.775 57.006 56.287 -0.094 0.000 0.957 115 K CB 0.119 32.371 32.500 -0.413 0.000 0.738 115 K HN -0.038 nan 8.250 nan 0.000 0.447 116 A N 1.199 124.127 122.820 0.179 0.000 2.015 116 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 116 A C 2.054 179.769 177.584 0.219 0.000 1.163 116 A CA 0.991 53.251 52.037 0.371 0.000 0.646 116 A CB -0.482 18.788 19.000 0.450 0.000 0.806 116 A HN 0.359 nan 8.150 nan 0.000 0.448 117 Q N 0.626 120.505 119.800 0.133 0.000 1.927 117 Q HA -0.252 4.088 4.340 -0.000 0.000 0.210 117 Q C 1.779 177.807 176.000 0.046 0.000 1.001 117 Q CA 2.273 58.119 55.803 0.072 0.000 0.862 117 Q CB -0.513 28.259 28.738 0.057 0.000 0.934 117 Q HN 0.458 nan 8.270 nan 0.000 0.420 118 K N 0.874 121.296 120.400 0.037 0.000 2.206 118 K HA -0.169 4.151 4.320 -0.000 0.000 0.211 118 K C 1.627 178.219 176.600 -0.013 0.000 1.047 118 K CA 1.664 57.958 56.287 0.012 0.000 0.933 118 K CB -0.501 32.004 32.500 0.009 0.000 0.721 118 K HN 0.332 nan 8.250 nan 0.000 0.471 119 N N -0.135 118.554 118.700 -0.018 0.000 2.521 119 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 119 N C 0.607 176.070 175.510 -0.079 0.000 1.146 119 N CA 1.324 54.323 53.050 -0.086 0.000 0.893 119 N CB 0.299 38.671 38.487 -0.192 0.000 0.975 119 N HN 0.492 nan 8.380 nan 0.000 0.451 120 T N -4.077 110.446 114.554 -0.052 0.000 3.040 120 T HA 0.148 4.498 4.350 -0.000 0.000 0.266 120 T C 1.213 175.859 174.700 -0.090 0.000 1.005 120 T CA -0.200 61.857 62.100 -0.073 0.000 0.906 120 T CB 0.587 69.420 68.868 -0.058 0.000 1.082 120 T HN -0.016 nan 8.240 nan 0.000 0.531 121 Q N 0.288 120.051 119.800 -0.061 0.000 2.189 121 Q HA 0.421 4.761 4.340 -0.000 0.000 0.223 121 Q C -0.383 175.600 176.000 -0.029 0.000 0.828 121 Q CA -0.148 55.621 55.803 -0.055 0.000 0.967 121 Q CB 0.921 29.643 28.738 -0.028 0.000 1.139 121 Q HN 0.368 nan 8.270 nan 0.000 0.497 122 S N -0.412 115.276 115.700 -0.020 0.000 2.600 122 S HA 0.362 4.832 4.470 -0.000 0.000 0.300 122 S C -1.385 173.246 174.600 0.052 0.000 1.087 122 S CA -0.609 57.602 58.200 0.018 0.000 0.965 122 S CB 1.056 64.260 63.200 0.007 0.000 1.089 122 S HN 0.269 nan 8.310 nan 0.000 0.496 123 Y N 1.116 121.389 120.300 -0.046 0.000 2.281 123 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 123 Y C 1.402 177.279 175.900 -0.039 0.000 1.304 123 Y CA 1.236 59.311 58.100 -0.042 0.000 1.465 123 Y CB 0.226 38.667 38.460 -0.032 0.000 1.350 123 Y HN 0.898 nan 8.280 nan 0.000 0.575 124 G N 1.034 109.175 108.800 -1.098 0.000 2.363 124 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.238 124 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.238 124 G C 0.562 175.225 174.900 -0.395 0.000 1.062 124 G CA 0.393 45.047 45.100 -0.743 0.000 0.629 124 G HN 1.282 nan 8.290 nan 0.000 0.514 125 G N -0.171 108.465 108.800 -0.273 0.000 2.641 125 G HA2 0.809 4.769 3.960 -0.000 0.000 0.239 125 G HA3 0.809 4.769 3.960 -0.000 0.000 0.239 125 G C -0.051 174.743 174.900 -0.177 0.000 1.402 125 G CA 0.146 45.126 45.100 -0.199 0.000 1.046 125 G HN 1.299 nan 8.290 nan 0.000 0.565 126 R N -0.822 119.575 120.500 -0.171 0.000 2.739 126 R HA 0.561 4.901 4.340 -0.000 0.000 0.271 126 R C -3.106 173.074 176.300 -0.201 0.000 1.010 126 R CA -1.473 54.541 56.100 -0.144 0.000 0.897 126 R CB 1.965 32.203 30.300 -0.104 0.000 1.236 126 R HN 0.407 nan 8.270 nan 0.000 0.466 127 P HA 0.149 nan 4.420 nan 0.000 0.282 127 P C -1.021 176.206 177.300 -0.122 0.000 1.249 127 P CA -0.407 62.599 63.100 -0.156 0.000 0.806 127 P CB 0.474 32.144 31.700 -0.051 0.000 0.984 128 Y N 0.227 120.556 120.300 0.048 0.000 2.717 128 Y HA 0.242 4.792 4.550 -0.000 0.000 0.330 128 Y C 1.872 177.818 175.900 0.077 0.000 1.217 128 Y CA 0.817 58.962 58.100 0.075 0.000 1.506 128 Y CB -0.140 38.402 38.460 0.137 0.000 1.268 128 Y HN 0.437 nan 8.280 nan 0.000 0.561 129 G N 2.593 111.520 108.800 0.213 0.000 3.727 129 G HA2 0.461 4.421 3.960 -0.000 0.000 0.301 129 G HA3 0.461 4.421 3.960 -0.000 0.000 0.301 129 G C -1.379 173.617 174.900 0.160 0.000 1.128 129 G CA -0.322 44.868 45.100 0.150 0.000 1.545 129 G HN 0.580 nan 8.290 nan 0.000 0.555 130 V N 0.729 120.761 119.914 0.197 0.000 2.971 130 V HA 0.721 4.841 4.120 -0.000 0.000 0.281 130 V C -0.137 176.109 176.094 0.253 0.000 1.470 130 V CA -0.127 62.283 62.300 0.183 0.000 0.966 130 V CB 1.737 33.653 31.823 0.156 0.000 1.156 130 V HN 0.773 nan 8.190 nan 0.000 0.441 131 G N 5.269 114.184 108.800 0.191 0.000 2.417 131 G HA2 0.789 4.749 3.960 -0.000 0.000 0.334 131 G HA3 0.789 4.749 3.960 -0.000 0.000 0.334 131 G C -1.390 173.645 174.900 0.225 0.000 1.150 131 G CA -0.712 44.528 45.100 0.233 0.000 0.923 131 G HN 0.866 nan 8.290 nan 0.000 0.485 132 L N 0.496 121.898 121.223 0.298 0.000 2.388 132 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 132 L C -0.666 176.282 176.870 0.129 0.000 0.998 132 L CA -0.866 54.060 54.840 0.143 0.000 0.817 132 L CB 2.457 44.526 42.059 0.016 0.000 1.338 132 L HN 0.215 nan 8.230 nan 0.000 0.414 133 L N 3.561 124.830 121.223 0.076 0.000 2.319 133 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 133 L C -0.608 176.294 176.870 0.052 0.000 1.005 133 L CA -0.368 54.515 54.840 0.071 0.000 0.828 133 L CB 1.747 43.844 42.059 0.063 0.000 1.227 133 L HN 0.456 nan 8.230 nan 0.000 0.415 134 I N 4.682 125.278 120.570 0.043 0.000 2.498 134 I HA 0.543 4.713 4.170 -0.000 0.000 0.301 134 I C -0.035 176.121 176.117 0.065 0.000 0.984 134 I CA -0.718 60.595 61.300 0.022 0.000 1.204 134 I CB 1.967 39.955 38.000 -0.021 0.000 1.362 134 I HN 0.544 nan 8.210 nan 0.000 0.471 135 I N 1.032 121.657 120.570 0.092 0.000 2.969 135 I HA 1.029 5.199 4.170 -0.000 0.000 0.307 135 I C -0.363 175.865 176.117 0.184 0.000 1.149 135 I CA -0.528 60.868 61.300 0.160 0.000 1.008 135 I CB 2.383 40.507 38.000 0.206 0.000 1.232 135 I HN 0.664 nan 8.210 nan 0.000 0.435 136 G N 1.805 110.751 108.800 0.242 0.000 2.441 136 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 136 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 136 G C -2.638 172.462 174.900 0.335 0.000 1.393 136 G CA -0.556 44.716 45.100 0.286 0.000 0.796 136 G HN 0.805 nan 8.290 nan 0.000 0.494 137 Y N 1.764 122.143 120.300 0.133 0.000 2.484 137 Y HA 0.416 4.966 4.550 -0.000 0.000 0.348 137 Y C -0.050 175.826 175.900 -0.039 0.000 1.103 137 Y CA -0.904 57.232 58.100 0.059 0.000 1.317 137 Y CB 0.440 38.921 38.460 0.034 0.000 1.096 137 Y HN 0.837 nan 8.280 nan 0.000 0.568 138 D N 1.411 121.642 120.400 -0.283 0.000 2.358 138 D HA 0.189 4.829 4.640 -0.000 0.000 0.287 138 D C 0.443 176.499 176.300 -0.407 0.000 1.181 138 D CA -0.147 53.647 54.000 -0.344 0.000 1.103 138 D CB 0.542 41.201 40.800 -0.236 0.000 1.168 138 D HN 0.268 nan 8.370 nan 0.000 0.552 139 K N -0.973 119.283 120.400 -0.240 0.000 2.458 139 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 139 K C 0.170 176.668 176.600 -0.169 0.000 1.024 139 K CA 0.091 56.259 56.287 -0.199 0.000 1.108 139 K CB 0.202 32.631 32.500 -0.117 0.000 0.846 139 K HN 0.152 nan 8.250 nan 0.000 0.518 140 S N 0.409 116.012 115.700 -0.161 0.000 2.741 140 S HA 0.223 4.693 4.470 -0.000 0.000 0.247 140 S C 0.358 174.777 174.600 -0.301 0.000 1.050 140 S CA -0.072 58.061 58.200 -0.112 0.000 1.025 140 S CB 1.101 64.363 63.200 0.102 0.000 0.897 140 S HN 0.603 nan 8.310 nan 0.000 0.508 141 G N 2.284 110.799 108.800 -0.476 0.000 2.692 141 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.248 141 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.248 141 G C 0.220 174.885 174.900 -0.392 0.000 1.340 141 G CA -0.630 44.163 45.100 -0.512 0.000 0.896 141 G HN 1.116 nan 8.290 nan 0.000 0.570 142 A N -0.311 122.540 122.820 0.053 0.000 2.644 142 A HA 0.427 4.747 4.320 -0.000 0.000 0.230 142 A C 0.525 177.962 177.584 -0.245 0.000 1.080 142 A CA 1.784 53.874 52.037 0.089 0.000 0.773 142 A CB -0.061 19.022 19.000 0.138 0.000 1.007 142 A HN 1.630 nan 8.150 nan 0.000 0.512 143 H N -0.827 118.318 119.070 0.124 0.000 3.140 143 H HA 0.489 5.045 4.556 -0.000 0.000 0.336 143 H C -1.667 173.708 175.328 0.078 0.000 1.142 143 H CA -0.567 55.522 56.048 0.067 0.000 1.308 143 H CB 1.294 31.067 29.762 0.018 0.000 1.970 143 H HN 0.702 nan 8.280 nan 0.000 0.521 144 L N 3.452 124.793 121.223 0.197 0.000 2.431 144 L HA 0.623 4.963 4.340 -0.000 0.000 0.266 144 L C -1.954 174.966 176.870 0.083 0.000 0.978 144 L CA -0.508 54.410 54.840 0.130 0.000 0.822 144 L CB 1.595 43.730 42.059 0.127 0.000 1.310 144 L HN 0.393 nan 8.230 nan 0.000 0.409 145 L N 3.268 124.529 121.223 0.063 0.000 2.376 145 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 145 L C -0.716 176.194 176.870 0.066 0.000 1.013 145 L CA -0.332 54.535 54.840 0.044 0.000 0.822 145 L CB 2.066 44.133 42.059 0.013 0.000 1.388 145 L HN 0.671 nan 8.230 nan 0.000 0.413 146 E N 1.440 121.684 120.200 0.074 0.000 2.279 146 E HA 0.286 4.636 4.350 -0.000 0.000 0.252 146 E C -1.907 174.771 176.600 0.131 0.000 0.894 146 E CA -0.497 55.961 56.400 0.097 0.000 0.785 146 E CB 1.350 31.090 29.700 0.067 0.000 1.237 146 E HN 0.402 nan 8.360 nan 0.000 0.418 147 F N 3.862 123.810 119.950 -0.004 0.000 2.422 147 F HA 0.443 4.970 4.527 -0.000 0.000 0.333 147 F C -0.754 175.050 175.800 0.007 0.000 1.095 147 F CA -0.307 57.690 58.000 -0.005 0.000 1.038 147 F CB 1.168 40.155 39.000 -0.022 0.000 1.156 147 F HN 0.271 nan 8.300 nan 0.000 0.483 148 Q N 5.900 125.164 119.800 -0.893 0.000 2.387 148 Q HA 0.305 4.645 4.340 -0.000 0.000 0.273 148 Q C -2.232 173.091 176.000 -1.128 0.000 1.089 148 Q CA -2.012 53.363 55.803 -0.714 0.000 0.824 148 Q CB 1.761 30.316 28.738 -0.305 0.000 1.367 148 Q HN 0.414 nan 8.270 nan 0.000 0.443 149 P HA -0.157 nan 4.420 nan 0.000 0.227 149 P C 0.827 178.049 177.300 -0.130 0.000 1.145 149 P CA 1.356 64.338 63.100 -0.197 0.000 0.769 149 P CB 0.264 31.975 31.700 0.019 0.000 0.769 150 S N -2.884 112.691 115.700 -0.207 0.000 2.593 150 S HA 0.291 4.761 4.470 -0.000 0.000 0.217 150 S C 1.613 176.155 174.600 -0.097 0.000 0.966 150 S CA 0.359 58.494 58.200 -0.109 0.000 0.914 150 S CB -0.728 62.418 63.200 -0.091 0.000 0.776 150 S HN 0.260 nan 8.310 nan 0.000 0.523 151 G N 1.702 110.391 108.800 -0.185 0.000 2.141 151 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 151 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 151 G C -0.400 174.469 174.900 -0.052 0.000 0.984 151 G CA -0.319 44.753 45.100 -0.046 0.000 0.660 151 G HN 0.488 nan 8.290 nan 0.000 0.525 152 N N 0.707 119.313 118.700 -0.157 0.000 2.500 152 N HA 0.431 5.171 4.740 -0.000 0.000 0.236 152 N C -0.181 175.292 175.510 -0.061 0.000 1.022 152 N CA 0.014 53.016 53.050 -0.081 0.000 0.935 152 N CB 1.850 40.288 38.487 -0.082 0.000 1.147 152 N HN 0.124 nan 8.380 nan 0.000 0.512 153 V N 2.136 122.069 119.914 0.032 0.000 2.370 153 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 153 V C 0.386 176.500 176.094 0.033 0.000 1.023 153 V CA -0.593 61.749 62.300 0.071 0.000 0.857 153 V CB 1.324 33.216 31.823 0.115 0.000 0.985 153 V HN 0.615 nan 8.190 nan 0.000 0.443 154 T N 1.080 115.650 114.554 0.026 0.000 2.841 154 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 154 T C -0.572 174.134 174.700 0.009 0.000 1.000 154 T CA -0.746 61.362 62.100 0.013 0.000 0.977 154 T CB 2.008 70.883 68.868 0.012 0.000 0.979 154 T HN 0.728 nan 8.240 nan 0.000 0.446 155 E N 3.457 123.651 120.200 -0.010 0.000 2.081 155 E HA 0.490 4.840 4.350 -0.000 0.000 0.281 155 E C -0.699 175.871 176.600 -0.050 0.000 0.986 155 E CA -0.698 55.690 56.400 -0.020 0.000 0.796 155 E CB 0.392 30.074 29.700 -0.030 0.000 1.085 155 E HN 0.616 nan 8.360 nan 0.000 0.398 156 L N 3.579 124.790 121.223 -0.020 0.000 2.902 156 L HA 0.328 4.668 4.340 -0.000 0.000 0.229 156 L C 0.231 177.078 176.870 -0.040 0.000 1.324 156 L CA -0.906 53.923 54.840 -0.018 0.000 1.230 156 L CB 0.163 42.265 42.059 0.072 0.000 2.134 156 L HN 0.609 nan 8.230 nan 0.000 0.567 157 Y N -1.062 119.320 120.300 0.136 0.000 2.441 157 Y HA 0.469 5.019 4.550 -0.000 0.000 0.266 157 Y C 0.594 176.625 175.900 0.218 0.000 1.093 157 Y CA -0.189 58.027 58.100 0.193 0.000 1.246 157 Y CB 1.277 39.867 38.460 0.217 0.000 1.262 157 Y HN 0.520 nan 8.280 nan 0.000 0.518 158 G N -1.417 107.575 108.800 0.319 0.000 2.506 158 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 158 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 158 G C -1.186 173.799 174.900 0.141 0.000 1.425 158 G CA 0.023 45.233 45.100 0.183 0.000 0.788 158 G HN -0.023 nan 8.290 nan 0.000 0.490 159 T N -2.194 112.411 114.554 0.084 0.000 2.686 159 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 159 T C -1.690 173.035 174.700 0.042 0.000 1.875 159 T CA 0.775 62.919 62.100 0.074 0.000 0.984 159 T CB 0.457 69.371 68.868 0.076 0.000 1.997 159 T HN 2.550 nan 8.240 nan 0.000 0.511 160 A N 1.516 124.362 122.820 0.043 0.000 2.594 160 A HA 0.906 5.226 4.320 -0.000 0.000 0.295 160 A C -1.129 176.477 177.584 0.037 0.000 1.071 160 A CA -0.529 51.525 52.037 0.029 0.000 0.685 160 A CB 1.165 20.174 19.000 0.016 0.000 1.285 160 A HN 1.628 nan 8.150 nan 0.000 0.405 161 I N -1.530 119.061 120.570 0.035 0.000 2.894 161 I HA 0.967 5.137 4.170 -0.000 0.000 0.302 161 I C 0.093 176.231 176.117 0.036 0.000 1.188 161 I CA -0.383 60.940 61.300 0.039 0.000 1.014 161 I CB 2.229 40.258 38.000 0.048 0.000 1.242 161 I HN 1.992 nan 8.210 nan 0.000 0.430 162 G N 2.310 111.132 108.800 0.037 0.000 2.381 162 G HA2 0.430 4.390 3.960 -0.000 0.000 0.672 162 G HA3 0.430 4.390 3.960 -0.000 0.000 0.672 162 G C -0.780 174.138 174.900 0.031 0.000 1.324 162 G CA -0.454 44.666 45.100 0.034 0.000 0.975 162 G HN 1.452 nan 8.290 nan 0.000 0.593 163 A N -0.038 122.799 122.820 0.029 0.000 2.524 163 A HA 0.648 4.968 4.320 -0.000 0.000 0.250 163 A C 1.520 179.118 177.584 0.024 0.000 1.078 163 A CA 1.616 53.669 52.037 0.027 0.000 0.761 163 A CB -0.338 18.677 19.000 0.025 0.000 1.012 163 A HN 1.990 nan 8.150 nan 0.000 0.500 164 R N 0.528 121.043 120.500 0.025 0.000 3.840 164 R HA -0.239 4.101 4.340 -0.000 0.000 0.464 164 R C 1.690 178.005 176.300 0.025 0.000 0.986 164 R CA 1.294 57.408 56.100 0.025 0.000 1.305 164 R CB -2.491 27.822 30.300 0.021 0.000 1.950 164 R HN 1.139 nan 8.270 nan 0.000 0.526 165 S N 0.230 115.945 115.700 0.025 0.000 2.407 165 S HA -0.339 4.131 4.470 -0.000 0.000 0.235 165 S C 1.726 176.346 174.600 0.033 0.000 1.036 165 S CA 1.451 59.666 58.200 0.025 0.000 1.013 165 S CB -0.168 63.050 63.200 0.029 0.000 0.820 165 S HN 0.327 nan 8.310 nan 0.000 0.476 166 Q N 1.897 121.719 119.800 0.037 0.000 1.991 166 Q HA -0.181 4.159 4.340 -0.000 0.000 0.213 166 Q C 2.396 178.428 176.000 0.054 0.000 1.022 166 Q CA 2.479 58.309 55.803 0.045 0.000 0.877 166 Q CB -1.589 27.173 28.738 0.041 0.000 0.970 166 Q HN 0.654 nan 8.270 nan 0.000 0.414 167 G N 0.158 108.989 108.800 0.051 0.000 2.547 167 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 167 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 167 G C 1.521 176.473 174.900 0.086 0.000 1.140 167 G CA 2.108 47.248 45.100 0.066 0.000 0.760 167 G HN 0.582 nan 8.290 nan 0.000 0.583 168 A N 0.255 123.105 122.820 0.051 0.000 1.930 168 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 168 A C 2.224 179.858 177.584 0.084 0.000 1.175 168 A CA 2.042 54.094 52.037 0.025 0.000 0.627 168 A CB -0.370 18.611 19.000 -0.032 0.000 0.815 168 A HN 0.409 nan 8.150 nan 0.000 0.443 169 K N -0.872 119.579 120.400 0.085 0.000 2.057 169 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 169 K C 2.069 178.755 176.600 0.143 0.000 1.050 169 K CA 1.700 58.051 56.287 0.107 0.000 0.935 169 K CB -0.309 32.241 32.500 0.083 0.000 0.715 169 K HN 0.431 nan 8.250 nan 0.000 0.439 170 T N 0.421 115.053 114.554 0.131 0.000 2.580 170 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 170 T C 1.445 176.252 174.700 0.179 0.000 1.063 170 T CA 1.864 64.040 62.100 0.127 0.000 1.170 170 T CB -0.599 68.332 68.868 0.104 0.000 0.863 170 T HN 0.409 nan 8.240 nan 0.000 0.418 171 Y N 1.524 121.859 120.300 0.058 0.000 2.030 171 Y HA -0.264 4.286 4.550 -0.000 0.000 0.272 171 Y C 2.210 178.172 175.900 0.105 0.000 1.185 171 Y CA 1.462 59.602 58.100 0.067 0.000 1.120 171 Y CB -0.472 38.022 38.460 0.057 0.000 0.955 171 Y HN 0.128 nan 8.280 nan 0.000 0.495 172 L N 0.362 121.933 121.223 0.580 0.000 2.129 172 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 172 L C 2.462 179.547 176.870 0.358 0.000 1.087 172 L CA 1.855 57.009 54.840 0.523 0.000 0.757 172 L CB -0.556 41.705 42.059 0.336 0.000 0.896 172 L HN 0.396 nan 8.230 nan 0.000 0.434 173 E N -0.253 120.079 120.200 0.220 0.000 2.409 173 E HA -0.168 4.181 4.350 -0.000 0.000 0.198 173 E C 2.070 178.697 176.600 0.045 0.000 1.024 173 E CA 0.591 57.067 56.400 0.126 0.000 0.861 173 E CB 0.272 30.034 29.700 0.103 0.000 0.788 173 E HN 0.438 nan 8.360 nan 0.000 0.521 174 R N -1.408 119.102 120.500 0.016 0.000 2.119 174 R HA 0.109 4.449 4.340 -0.000 0.000 0.202 174 R C 2.065 178.297 176.300 -0.112 0.000 1.114 174 R CA 1.166 57.226 56.100 -0.066 0.000 1.089 174 R CB -0.121 30.115 30.300 -0.106 0.000 1.000 174 R HN -0.012 nan 8.270 nan 0.000 0.487 175 T N 3.210 117.697 114.554 -0.112 0.000 3.139 175 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 175 T C 1.528 176.087 174.700 -0.235 0.000 1.164 175 T CA 0.466 62.516 62.100 -0.083 0.000 1.075 175 T CB -0.205 68.719 68.868 0.093 0.000 0.904 175 T HN 0.003 nan 8.240 nan 0.000 0.540 176 L N 2.944 123.957 121.223 -0.351 0.000 1.951 176 L HA -0.214 4.126 4.340 -0.000 0.000 0.222 176 L C 1.836 178.210 176.870 -0.827 0.000 1.078 176 L CA 1.937 56.265 54.840 -0.853 0.000 0.778 176 L CB -1.198 40.620 42.059 -0.402 0.000 0.893 176 L HN 0.229 nan 8.230 nan 0.000 0.436 177 D N -1.145 118.995 120.400 -0.434 0.000 2.254 177 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 177 D C 1.802 177.933 176.300 -0.281 0.000 0.998 177 D CA 1.983 55.795 54.000 -0.312 0.000 0.885 177 D CB -0.072 40.614 40.800 -0.190 0.000 0.915 177 D HN 0.531 nan 8.370 nan 0.000 0.460 178 T N 1.032 115.421 114.554 -0.276 0.000 2.668 178 T HA -0.102 4.248 4.350 -0.000 0.000 0.258 178 T C 1.895 176.546 174.700 -0.082 0.000 1.051 178 T CA 1.179 63.196 62.100 -0.139 0.000 1.155 178 T CB -0.493 68.342 68.868 -0.054 0.000 0.864 178 T HN 0.275 nan 8.240 nan 0.000 0.413 179 F N 1.863 121.805 119.950 -0.013 0.000 2.206 179 F HA 0.188 4.715 4.527 -0.000 0.000 0.298 179 F C 1.977 177.762 175.800 -0.024 0.000 1.090 179 F CA -0.263 57.736 58.000 -0.003 0.000 1.323 179 F CB -1.341 37.675 39.000 0.027 0.000 1.028 179 F HN 0.044 nan 8.300 nan 0.000 0.492 180 I N 1.094 121.553 120.570 -0.185 0.000 2.623 180 I HA -0.234 3.936 4.170 -0.000 0.000 0.261 180 I C 1.956 178.066 176.117 -0.012 0.000 1.204 180 I CA 1.422 62.675 61.300 -0.077 0.000 1.444 180 I CB -0.791 36.945 38.000 -0.441 0.000 1.094 180 I HN 0.364 nan 8.210 nan 0.000 0.451 181 K N 0.179 120.570 120.400 -0.015 0.000 2.358 181 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 181 K C 0.540 177.169 176.600 0.049 0.000 1.030 181 K CA -0.120 56.170 56.287 0.006 0.000 1.097 181 K CB 0.168 32.651 32.500 -0.030 0.000 0.862 181 K HN 0.291 nan 8.250 nan 0.000 0.534 182 I N 3.390 124.014 120.570 0.091 0.000 2.366 182 I HA -0.004 4.166 4.170 -0.000 0.000 0.302 182 I C -0.506 175.661 176.117 0.083 0.000 1.194 182 I CA 0.305 61.654 61.300 0.081 0.000 1.667 182 I CB -0.243 37.814 38.000 0.096 0.000 1.501 182 I HN -0.015 nan 8.210 nan 0.000 0.776 183 D N 3.722 124.167 120.400 0.075 0.000 2.181 183 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 183 D C 1.121 177.472 176.300 0.084 0.000 1.020 183 D CA 0.321 54.381 54.000 0.099 0.000 0.891 183 D CB 2.135 42.986 40.800 0.084 0.000 1.187 183 D HN 0.606 nan 8.370 nan 0.000 0.443 184 G N 2.557 111.437 108.800 0.133 0.000 2.328 184 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 184 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 184 G C 0.425 175.348 174.900 0.038 0.000 1.014 184 G CA 0.405 45.569 45.100 0.106 0.000 0.620 184 G HN 0.644 nan 8.290 nan 0.000 0.530 185 N N 0.828 119.512 118.700 -0.026 0.000 2.518 185 N HA 0.477 5.217 4.740 -0.000 0.000 0.254 185 N C -0.915 174.474 175.510 -0.203 0.000 0.979 185 N CA -1.599 51.398 53.050 -0.088 0.000 0.930 185 N CB 2.019 40.484 38.487 -0.037 0.000 1.152 185 N HN 0.075 nan 8.380 nan 0.000 0.505 186 P HA -0.065 nan 4.420 nan 0.000 0.215 186 P C 0.513 177.724 177.300 -0.148 0.000 1.157 186 P CA 0.910 63.787 63.100 -0.372 0.000 0.856 186 P CB 0.435 31.903 31.700 -0.388 0.000 0.786 187 D N -0.141 120.220 120.400 -0.065 0.000 2.239 187 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 187 D C 1.750 178.086 176.300 0.059 0.000 0.993 187 D CA 1.069 55.096 54.000 0.044 0.000 0.874 187 D CB 0.084 40.896 40.800 0.020 0.000 0.922 187 D HN 0.208 nan 8.370 nan 0.000 0.464 188 E N 0.110 120.310 120.200 0.001 0.000 2.276 188 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 188 E C 2.224 178.826 176.600 0.002 0.000 0.983 188 E CA -0.166 56.244 56.400 0.017 0.000 0.861 188 E CB 0.006 29.715 29.700 0.016 0.000 0.817 188 E HN 0.327 nan 8.360 nan 0.000 0.485 189 L N 0.544 121.742 121.223 -0.041 0.000 2.217 189 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 189 L C 2.078 178.885 176.870 -0.105 0.000 1.107 189 L CA 0.652 55.457 54.840 -0.058 0.000 0.783 189 L CB 0.000 42.011 42.059 -0.080 0.000 0.919 189 L HN 0.082 nan 8.230 nan 0.000 0.442 190 I N -0.802 119.692 120.570 -0.126 0.000 2.400 190 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 190 I C 2.265 178.265 176.117 -0.195 0.000 1.109 190 I CA 0.803 61.964 61.300 -0.232 0.000 1.425 190 I CB -0.197 37.546 38.000 -0.429 0.000 1.094 190 I HN 0.122 nan 8.210 nan 0.000 0.425 191 K N 1.209 121.580 120.400 -0.049 0.000 2.209 191 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 191 K C 2.202 178.800 176.600 -0.004 0.000 1.048 191 K CA 1.361 57.669 56.287 0.035 0.000 0.940 191 K CB -0.160 32.403 32.500 0.105 0.000 0.729 191 K HN 0.313 nan 8.250 nan 0.000 0.451 192 A N 1.208 124.019 122.820 -0.014 0.000 1.855 192 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 192 A C 2.451 179.968 177.584 -0.112 0.000 1.191 192 A CA 1.742 53.785 52.037 0.010 0.000 0.613 192 A CB -1.150 17.872 19.000 0.038 0.000 0.829 192 A HN 0.390 nan 8.150 nan 0.000 0.442 193 G N -0.452 108.245 108.800 -0.172 0.000 2.440 193 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 193 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 193 G C 1.477 176.249 174.900 -0.212 0.000 1.154 193 G CA 1.357 46.327 45.100 -0.217 0.000 0.767 193 G HN 0.334 nan 8.290 nan 0.000 0.552 194 V N 0.467 120.274 119.914 -0.178 0.000 2.427 194 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 194 V C 2.511 178.518 176.094 -0.145 0.000 1.051 194 V CA 2.134 64.348 62.300 -0.143 0.000 1.048 194 V CB -0.305 31.461 31.823 -0.095 0.000 0.666 194 V HN 0.550 nan 8.190 nan 0.000 0.456 195 E N 0.488 120.594 120.200 -0.156 0.000 2.031 195 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 195 E C 2.303 178.637 176.600 -0.442 0.000 0.994 195 E CA 1.359 57.657 56.400 -0.169 0.000 0.800 195 E CB -0.300 29.389 29.700 -0.019 0.000 0.752 195 E HN 0.532 nan 8.360 nan 0.000 0.447 196 A N 0.785 123.118 122.820 -0.812 0.000 1.986 196 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 196 A C 2.144 179.481 177.584 -0.411 0.000 1.171 196 A CA 1.496 52.937 52.037 -0.994 0.000 0.640 196 A CB -0.572 17.983 19.000 -0.741 0.000 0.811 196 A HN 0.446 nan 8.150 nan 0.000 0.451 197 I N -0.312 120.098 120.570 -0.267 0.000 2.406 197 I HA -0.097 4.073 4.170 -0.000 0.000 0.249 197 I C 2.187 178.241 176.117 -0.106 0.000 1.122 197 I CA 1.777 62.988 61.300 -0.148 0.000 1.431 197 I CB -0.186 37.744 38.000 -0.117 0.000 1.087 197 I HN 0.183 nan 8.210 nan 0.000 0.424 198 S N 0.068 115.703 115.700 -0.109 0.000 2.469 198 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 198 S C 1.716 176.297 174.600 -0.030 0.000 0.998 198 S CA 0.679 58.846 58.200 -0.055 0.000 0.957 198 S CB -0.338 62.839 63.200 -0.039 0.000 0.764 198 S HN 0.461 nan 8.310 nan 0.000 0.514 199 Q N 0.925 120.697 119.800 -0.046 0.000 2.515 199 Q HA 0.195 4.535 4.340 -0.000 0.000 0.212 199 Q C 1.200 177.208 176.000 0.013 0.000 0.970 199 Q CA 0.467 56.276 55.803 0.011 0.000 0.941 199 Q CB -0.146 28.616 28.738 0.041 0.000 0.998 199 Q HN 0.358 nan 8.270 nan 0.000 0.518 200 S N -1.052 114.644 115.700 -0.007 0.000 2.629 200 S HA 0.299 4.769 4.470 -0.000 0.000 0.236 200 S C 0.005 174.608 174.600 0.005 0.000 1.010 200 S CA -0.299 57.903 58.200 0.003 0.000 0.981 200 S CB 0.523 63.721 63.200 -0.003 0.000 0.919 200 S HN 0.189 nan 8.310 nan 0.000 0.514 201 L N 1.078 122.303 121.223 0.003 0.000 2.375 201 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 201 L C 1.330 178.208 176.870 0.013 0.000 1.107 201 L CA -0.319 54.525 54.840 0.007 0.000 0.806 201 L CB 0.851 42.911 42.059 0.003 0.000 1.146 201 L HN 0.074 nan 8.230 nan 0.000 0.447 202 R N -0.343 120.166 120.500 0.016 0.000 2.871 202 R HA 0.036 4.376 4.340 -0.000 0.000 0.176 202 R C 0.924 177.234 176.300 0.018 0.000 0.830 202 R CA -0.134 55.977 56.100 0.017 0.000 1.160 202 R CB 0.463 30.774 30.300 0.018 0.000 1.614 202 R HN 0.748 nan 8.270 nan 0.000 0.596 203 D N 1.177 121.589 120.400 0.020 0.000 2.096 203 D HA -0.088 4.552 4.640 -0.000 0.000 0.207 203 D C 0.707 177.020 176.300 0.022 0.000 0.976 203 D CA 1.523 55.536 54.000 0.022 0.000 0.875 203 D CB 0.210 41.026 40.800 0.028 0.000 1.009 203 D HN 0.398 nan 8.370 nan 0.000 0.449 204 E N -0.424 119.790 120.200 0.024 0.000 2.808 204 E HA 0.499 4.849 4.350 -0.000 0.000 0.213 204 E C -0.508 176.100 176.600 0.014 0.000 0.784 204 E CA -0.821 55.592 56.400 0.022 0.000 1.154 204 E CB 1.179 30.897 29.700 0.031 0.000 1.693 204 E HN 0.001 nan 8.360 nan 0.000 0.422 205 S N -0.473 115.232 115.700 0.009 0.000 2.632 205 S HA 0.434 4.904 4.470 -0.000 0.000 0.289 205 S C -0.771 173.822 174.600 -0.011 0.000 1.115 205 S CA -1.108 57.092 58.200 -0.000 0.000 0.889 205 S CB 0.701 63.902 63.200 0.001 0.000 1.116 205 S HN 0.535 nan 8.310 nan 0.000 0.486 206 L N 2.739 123.949 121.223 -0.021 0.000 2.418 206 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 206 L C 0.456 177.301 176.870 -0.041 0.000 1.135 206 L CA -0.490 54.326 54.840 -0.040 0.000 0.870 206 L CB -0.274 41.760 42.059 -0.042 0.000 1.154 206 L HN 0.735 nan 8.230 nan 0.000 0.462 207 T N -0.536 113.977 114.554 -0.069 0.000 2.949 207 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 207 T C 0.889 175.535 174.700 -0.090 0.000 1.034 207 T CA -0.469 61.593 62.100 -0.064 0.000 1.018 207 T CB 2.054 70.888 68.868 -0.058 0.000 1.135 207 T HN 0.352 nan 8.240 nan 0.000 0.532 208 V N 0.810 120.687 119.914 -0.062 0.000 2.867 208 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 208 V C 1.640 177.674 176.094 -0.100 0.000 1.099 208 V CA 2.083 64.350 62.300 -0.056 0.000 1.122 208 V CB -0.885 30.923 31.823 -0.025 0.000 0.708 208 V HN 0.860 nan 8.190 nan 0.000 0.490 209 D N 0.579 120.879 120.400 -0.167 0.000 2.213 209 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 209 D C 1.519 177.425 176.300 -0.657 0.000 0.961 209 D CA 1.417 55.247 54.000 -0.284 0.000 0.853 209 D CB -0.200 40.490 40.800 -0.184 0.000 0.967 209 D HN 0.811 nan 8.370 nan 0.000 0.496 210 N N -0.237 118.053 118.700 -0.683 0.000 2.203 210 N HA 0.081 4.821 4.740 -0.000 0.000 0.207 210 N C -0.156 175.193 175.510 -0.268 0.000 1.130 210 N CA -0.260 52.387 53.050 -0.672 0.000 0.861 210 N CB 0.343 38.434 38.487 -0.660 0.000 1.005 210 N HN -0.026 nan 8.380 nan 0.000 0.507 211 L N 0.365 121.479 121.223 -0.182 0.000 2.309 211 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 211 L C -0.767 176.067 176.870 -0.061 0.000 1.036 211 L CA -0.316 54.466 54.840 -0.096 0.000 0.806 211 L CB 1.759 43.779 42.059 -0.064 0.000 1.220 211 L HN 0.009 nan 8.230 nan 0.000 0.429 212 S N 5.017 120.689 115.700 -0.047 0.000 2.542 212 S HA 0.816 5.286 4.470 -0.000 0.000 0.293 212 S C -0.792 173.784 174.600 -0.041 0.000 1.089 212 S CA -0.475 57.709 58.200 -0.027 0.000 0.961 212 S CB 1.520 64.710 63.200 -0.018 0.000 1.062 212 S HN 0.533 nan 8.310 nan 0.000 0.483 213 I N 0.982 121.532 120.570 -0.034 0.000 3.102 213 I HA 0.843 5.013 4.170 -0.000 0.000 0.310 213 I C -0.836 175.213 176.117 -0.114 0.000 1.246 213 I CA -0.936 60.325 61.300 -0.065 0.000 0.979 213 I CB 2.271 40.232 38.000 -0.064 0.000 1.267 213 I HN 0.741 nan 8.210 nan 0.000 0.451 214 A N 3.700 126.419 122.820 -0.168 0.000 2.594 214 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 214 A C -1.762 175.628 177.584 -0.324 0.000 1.061 214 A CA -0.364 51.444 52.037 -0.383 0.000 0.689 214 A CB 1.889 20.611 19.000 -0.463 0.000 1.280 214 A HN 0.723 nan 8.150 nan 0.000 0.406 215 I N 0.715 121.028 120.570 -0.427 0.000 3.191 215 I HA 0.881 5.051 4.170 -0.000 0.000 0.313 215 I C -1.667 174.333 176.117 -0.196 0.000 1.193 215 I CA -1.041 60.147 61.300 -0.187 0.000 0.968 215 I CB 2.244 40.238 38.000 -0.011 0.000 1.262 215 I HN 1.144 nan 8.210 nan 0.000 0.456 216 V N 3.792 123.721 119.914 0.025 0.000 3.036 216 V HA 0.933 5.053 4.120 -0.000 0.000 0.288 216 V C -0.898 175.203 176.094 0.012 0.000 1.407 216 V CA 0.723 63.076 62.300 0.089 0.000 0.983 216 V CB 1.467 33.471 31.823 0.301 0.000 1.128 216 V HN 1.298 nan 8.190 nan 0.000 0.439 217 G N 3.645 112.321 108.800 -0.207 0.000 0.000 217 G HA2 0.313 4.273 3.960 -0.000 0.000 0.000 217 G HA3 0.313 4.273 3.960 -0.000 0.000 0.000 217 G C -0.050 174.179 174.900 -1.119 0.000 0.000 217 G CA 0.151 44.778 45.100 -0.789 0.000 0.000 217 G HN 1.210 nan 8.290 nan 0.000 0.000 218 K N -1.042 118.340 120.400 -1.697 0.000 2.248 218 K HA -0.268 4.052 4.320 -0.000 0.000 0.216 218 K C 0.376 176.731 176.600 -0.408 0.000 0.902 218 K CA 2.727 58.435 56.287 -0.964 0.000 0.975 218 K CB -0.124 32.083 32.500 -0.489 0.000 1.016 218 K HN 0.395 nan 8.250 nan 0.000 0.508 219 D N -0.499 119.739 120.400 -0.270 0.000 2.957 219 D HA 0.170 4.810 4.640 -0.000 0.000 0.352 219 D C -1.157 175.115 176.300 -0.046 0.000 1.352 219 D CA 0.107 54.050 54.000 -0.094 0.000 0.831 219 D CB 1.330 42.111 40.800 -0.031 0.000 1.147 219 D HN 0.104 nan 8.370 nan 0.000 0.467 220 T N 2.183 116.689 114.554 -0.079 0.000 3.160 220 T HA 0.244 4.594 4.350 -0.000 0.000 0.344 220 T C -2.715 171.994 174.700 0.016 0.000 0.981 220 T CA -1.012 61.088 62.100 -0.000 0.000 1.170 220 T CB 2.547 71.451 68.868 0.060 0.000 1.016 220 T HN -0.052 nan 8.240 nan 0.000 0.492 221 P HA 0.144 nan 4.420 nan 0.000 0.268 221 P C 0.043 177.405 177.300 0.103 0.000 1.205 221 P CA -0.564 62.594 63.100 0.098 0.000 0.771 221 P CB 0.593 32.342 31.700 0.082 0.000 0.858 222 F N 3.763 123.718 119.950 0.008 0.000 2.514 222 F HA -0.019 4.508 4.527 0.000 0.000 0.399 222 F C 0.381 176.136 175.800 -0.075 0.000 1.011 222 F CA 1.208 59.194 58.000 -0.025 0.000 1.109 222 F CB -0.247 38.738 39.000 -0.024 0.000 0.980 222 F HN 0.270 nan 8.300 nan 0.000 0.538 223 T N 5.148 119.408 114.554 -0.490 0.000 2.893 223 T HA 0.705 5.055 4.350 -0.000 0.000 0.291 223 T C -0.496 173.722 174.700 -0.803 0.000 1.028 223 T CA -0.936 60.879 62.100 -0.475 0.000 0.995 223 T CB 1.918 70.571 68.868 -0.359 0.000 1.051 223 T HN 0.410 nan 8.240 nan 0.000 0.470 224 I N 2.188 122.379 120.570 -0.631 0.000 2.389 224 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 224 I C -1.103 174.677 176.117 -0.563 0.000 0.999 224 I CA -1.117 59.840 61.300 -0.571 0.000 1.129 224 I CB 1.332 39.193 38.000 -0.232 0.000 1.288 224 I HN 0.621 nan 8.210 nan 0.000 0.444 225 Y N 3.862 124.109 120.300 -0.089 0.000 2.383 225 Y HA 0.360 4.910 4.550 -0.000 0.000 0.344 225 Y C 0.022 175.903 175.900 -0.031 0.000 0.986 225 Y CA -0.801 57.273 58.100 -0.043 0.000 1.175 225 Y CB 0.592 39.035 38.460 -0.028 0.000 1.152 225 Y HN 0.459 nan 8.280 nan 0.000 0.511 226 D N 1.434 121.907 120.400 0.122 0.000 2.481 226 D HA 0.534 5.174 4.640 -0.000 0.000 0.244 226 D C 0.767 177.104 176.300 0.062 0.000 1.057 226 D CA 0.534 54.572 54.000 0.064 0.000 0.848 226 D CB 1.462 42.282 40.800 0.033 0.000 1.388 226 D HN 0.717 nan 8.370 nan 0.000 0.475 227 G N 3.582 112.401 108.800 0.031 0.000 2.661 227 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.327 227 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.327 227 G C 0.935 175.851 174.900 0.026 0.000 1.320 227 G CA 1.170 46.279 45.100 0.015 0.000 0.997 227 G HN 0.667 nan 8.290 nan 0.000 0.543 228 E N 0.257 120.469 120.200 0.019 0.000 2.396 228 E HA -0.016 4.334 4.350 -0.000 0.000 0.209 228 E C 2.298 178.906 176.600 0.014 0.000 1.056 228 E CA 2.475 58.883 56.400 0.013 0.000 0.851 228 E CB -0.756 28.951 29.700 0.013 0.000 0.754 228 E HN 1.245 nan 8.360 nan 0.000 0.504 229 A N 0.351 123.194 122.820 0.038 0.000 2.220 229 A HA 0.174 4.494 4.320 -0.000 0.000 0.211 229 A C 1.874 179.484 177.584 0.043 0.000 1.176 229 A CA 0.430 52.490 52.037 0.039 0.000 0.834 229 A CB 0.166 19.226 19.000 0.099 0.000 0.868 229 A HN 0.260 nan 8.150 nan 0.000 0.488 230 V N -3.786 116.180 119.914 0.086 0.000 3.542 230 V HA 0.445 4.565 4.120 -0.000 0.000 0.296 230 V C 1.869 178.043 176.094 0.133 0.000 1.364 230 V CA 0.544 62.957 62.300 0.188 0.000 1.118 230 V CB -0.752 31.168 31.823 0.162 0.000 0.972 230 V HN 0.339 nan 8.190 nan 0.000 0.430 231 A N 2.620 125.447 122.820 0.013 0.000 1.948 231 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 231 A C 2.073 179.597 177.584 -0.099 0.000 1.177 231 A CA 2.243 54.261 52.037 -0.032 0.000 0.636 231 A CB -0.535 18.437 19.000 -0.046 0.000 0.815 231 A HN 0.842 nan 8.150 nan 0.000 0.449 232 K N -2.002 118.252 120.400 -0.244 0.000 2.699 232 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 232 K C 0.208 176.453 176.600 -0.591 0.000 1.008 232 K CA 0.980 57.015 56.287 -0.420 0.000 1.100 232 K CB -0.348 31.828 32.500 -0.540 0.000 0.878 232 K HN 0.562 nan 8.250 nan 0.000 0.496 233 Y N -0.064 120.199 120.300 -0.062 0.000 2.476 233 Y HA 0.319 4.869 4.550 -0.000 0.000 0.274 233 Y C 0.913 176.785 175.900 -0.047 0.000 1.120 233 Y CA -1.005 57.060 58.100 -0.058 0.000 1.214 233 Y CB 0.341 38.762 38.460 -0.065 0.000 1.285 233 Y HN -0.091 nan 8.280 nan 0.000 0.520 234 I N 0.000 120.624 120.570 0.089 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 234 I CA 0.000 61.323 61.300 0.038 0.000 1.566 234 I CB 0.000 38.007 38.000 0.011 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494