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 1iru_1_G DATA FIRST_RESID 1 DATA SEQUENCE SSIGTGYDLS ASTFSPDGRV FQVEYAMKAV ENSSTAIGIR cKDGVVFGVE DATA SEQUENCE KLVLSKLYEE GSNKRLFNVD RHVGMAVAGL LADARSLADI AREEASNFRS DATA SEQUENCE NFGYNIPLKH LADRVAMYVH AYTLYSAVRP FGCSFMLGSY SVNDGAQLYM DATA SEQUENCE IDPSGVSYGY WGCAIGKARQ AAKTEIEKLQ MKEMTcRDIV KEVAKIIYIV DATA SEQUENCE HDEVKDKAFE LELSWVGELT NGRHEIVPKD IREEAEKYAK ESLKE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.651 174.600 0.086 0.000 1.055 1 S CA 0.000 58.250 58.200 0.083 0.000 1.107 1 S CB 0.000 63.266 63.200 0.110 0.000 0.593 2 S N 3.818 119.555 115.700 0.060 0.000 2.701 2 S HA 0.389 4.860 4.470 0.002 0.000 0.242 2 S C 0.510 175.097 174.600 -0.022 0.000 1.025 2 S CA -0.358 57.860 58.200 0.029 0.000 1.016 2 S CB -0.609 62.601 63.200 0.017 0.000 0.977 2 S HN 0.752 nan 8.310 nan 0.000 0.546 3 I N 2.615 123.180 120.570 -0.008 0.000 3.184 3 I HA 0.182 4.353 4.170 0.002 0.000 0.333 3 I C 0.991 176.859 176.117 -0.415 0.000 1.214 3 I CA 1.576 62.817 61.300 -0.099 0.000 1.465 3 I CB -0.398 37.654 38.000 0.086 0.000 1.308 3 I HN 0.565 nan 8.210 nan 0.000 0.525 4 G N 3.624 112.299 108.800 -0.207 0.000 3.250 4 G HA2 0.137 4.098 3.960 0.002 0.000 0.235 4 G HA3 0.137 4.098 3.960 0.002 0.000 0.235 4 G C -0.278 174.590 174.900 -0.054 0.000 3.899 4 G CA -0.701 44.270 45.100 -0.215 0.000 0.435 4 G HN 0.566 nan 8.290 nan 0.000 0.310 5 T N 0.577 115.134 114.554 0.005 0.000 3.532 5 T HA 0.540 4.891 4.350 0.002 0.000 0.241 5 T C 1.474 175.952 174.700 -0.371 0.000 1.238 5 T CA 0.473 62.507 62.100 -0.111 0.000 1.405 5 T CB 0.469 69.328 68.868 -0.015 0.000 0.971 5 T HN 1.949 nan 8.240 nan 0.000 0.640 6 G N 1.091 109.735 108.800 -0.260 0.000 2.279 6 G HA2 -0.318 3.643 3.960 0.002 0.000 0.223 6 G HA3 -0.318 3.643 3.960 0.002 0.000 0.223 6 G C 0.637 175.391 174.900 -0.243 0.000 1.015 6 G CA -0.219 44.712 45.100 -0.282 0.000 0.621 6 G HN 0.626 nan 8.290 nan 0.000 0.506 7 Y N 2.199 122.497 120.300 -0.004 0.000 2.632 7 Y HA 0.209 4.760 4.550 0.002 0.000 0.301 7 Y C 1.863 177.799 175.900 0.059 0.000 1.172 7 Y CA 0.995 59.121 58.100 0.044 0.000 1.328 7 Y CB 0.279 38.789 38.460 0.083 0.000 1.016 7 Y HN 0.440 nan 8.280 nan 0.000 0.529 8 D N -1.490 118.952 120.400 0.071 0.000 2.599 8 D HA 0.085 4.726 4.640 0.002 0.000 0.249 8 D C 0.607 176.945 176.300 0.063 0.000 1.313 8 D CA 0.090 54.112 54.000 0.038 0.000 0.815 8 D CB -0.652 40.100 40.800 -0.079 0.000 1.077 8 D HN 0.354 nan 8.370 nan 0.000 0.492 9 L N -0.605 120.641 121.223 0.039 0.000 2.609 9 L HA 0.240 4.581 4.340 0.002 0.000 0.230 9 L C 0.822 177.703 176.870 0.019 0.000 1.087 9 L CA 0.082 54.945 54.840 0.038 0.000 0.874 9 L CB 0.507 42.571 42.059 0.009 0.000 1.114 9 L HN -0.004 nan 8.230 nan 0.000 0.488 10 S N -0.724 114.977 115.700 0.001 0.000 2.536 10 S HA 0.607 5.078 4.470 0.002 0.000 0.287 10 S C 0.553 175.118 174.600 -0.058 0.000 1.101 10 S CA -0.146 58.041 58.200 -0.021 0.000 0.950 10 S CB 2.119 65.305 63.200 -0.023 0.000 1.056 10 S HN 0.112 nan 8.310 nan 0.000 0.481 11 A N 2.602 125.374 122.820 -0.079 0.000 2.209 11 A HA 0.123 4.444 4.320 0.002 0.000 0.212 11 A C 1.646 179.093 177.584 -0.229 0.000 1.158 11 A CA 1.161 53.111 52.037 -0.144 0.000 0.742 11 A CB -0.621 18.305 19.000 -0.125 0.000 0.790 11 A HN 1.290 nan 8.150 nan 0.000 0.472 12 S N -1.397 114.199 115.700 -0.174 0.000 2.614 12 S HA 0.256 4.727 4.470 0.002 0.000 0.230 12 S C 0.210 174.699 174.600 -0.185 0.000 0.952 12 S CA -0.049 58.028 58.200 -0.205 0.000 0.949 12 S CB -0.212 62.925 63.200 -0.106 0.000 0.786 12 S HN 0.158 nan 8.310 nan 0.000 0.478 13 T N 1.896 116.341 114.554 -0.182 0.000 2.848 13 T HA 0.528 4.879 4.350 0.002 0.000 0.285 13 T C -1.050 173.593 174.700 -0.095 0.000 0.995 13 T CA -0.442 61.615 62.100 -0.072 0.000 0.970 13 T CB 0.810 69.707 68.868 0.049 0.000 0.976 13 T HN 0.290 nan 8.240 nan 0.000 0.441 14 F N 2.474 122.460 119.950 0.061 0.000 2.379 14 F HA 0.435 4.963 4.527 0.002 0.000 0.332 14 F C 1.443 177.285 175.800 0.068 0.000 1.096 14 F CA -0.650 57.367 58.000 0.029 0.000 1.105 14 F CB 1.230 40.226 39.000 -0.007 0.000 1.189 14 F HN 0.553 nan 8.300 nan 0.000 0.515 15 S N 2.419 118.287 115.700 0.280 0.000 2.614 15 S HA 0.246 4.717 4.470 0.002 0.000 0.265 15 S C -2.048 172.499 174.600 -0.089 0.000 1.303 15 S CA -1.148 57.123 58.200 0.119 0.000 1.000 15 S CB 1.155 64.570 63.200 0.359 0.000 0.935 15 S HN 0.385 nan 8.310 nan 0.000 0.551 16 P HA -0.078 nan 4.420 nan 0.000 0.222 16 P C 0.334 177.557 177.300 -0.128 0.000 1.142 16 P CA 1.228 64.170 63.100 -0.263 0.000 0.788 16 P CB -0.127 31.360 31.700 -0.354 0.000 0.767 17 D N -2.336 118.014 120.400 -0.082 0.000 2.559 17 D HA 0.177 4.818 4.640 0.002 0.000 0.234 17 D C 0.856 177.111 176.300 -0.075 0.000 1.226 17 D CA -0.282 53.681 54.000 -0.061 0.000 0.830 17 D CB -0.678 40.108 40.800 -0.023 0.000 1.028 17 D HN 0.102 nan 8.370 nan 0.000 0.492 18 G N 1.184 109.928 108.800 -0.093 0.000 2.225 18 G HA2 -0.306 3.655 3.960 0.002 0.000 0.264 18 G HA3 -0.306 3.655 3.960 0.002 0.000 0.264 18 G C -0.062 174.833 174.900 -0.008 0.000 1.060 18 G CA -0.177 44.835 45.100 -0.146 0.000 0.833 18 G HN 0.462 nan 8.290 nan 0.000 0.498 19 R N -1.596 118.926 120.500 0.037 0.000 2.854 19 R HA 0.670 5.011 4.340 0.002 0.000 0.271 19 R C -0.528 175.715 176.300 -0.096 0.000 0.994 19 R CA -0.949 55.077 56.100 -0.123 0.000 0.945 19 R CB 2.347 32.335 30.300 -0.521 0.000 1.194 19 R HN 0.111 nan 8.270 nan 0.000 0.476 20 V N 3.336 123.121 119.914 -0.214 0.000 2.266 20 V HA 0.169 4.290 4.120 0.002 0.000 0.271 20 V C 0.345 176.259 176.094 -0.300 0.000 1.032 20 V CA -0.269 61.903 62.300 -0.213 0.000 0.806 20 V CB 0.372 32.067 31.823 -0.213 0.000 1.052 20 V HN 0.740 nan 8.190 nan 0.000 0.449 21 F N 0.790 120.594 119.950 -0.243 0.000 2.202 21 F HA -0.184 4.344 4.527 0.002 0.000 0.301 21 F C 2.434 177.768 175.800 -0.777 0.000 1.082 21 F CA 1.379 59.047 58.000 -0.555 0.000 1.313 21 F CB 0.009 38.597 39.000 -0.686 0.000 1.024 21 F HN 0.435 nan 8.300 nan 0.000 0.495 22 Q N 0.134 119.764 119.800 -0.283 0.000 2.096 22 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 22 Q C 2.616 178.593 176.000 -0.038 0.000 0.982 22 Q CA 1.490 57.212 55.803 -0.135 0.000 0.850 22 Q CB -0.842 27.867 28.738 -0.048 0.000 0.901 22 Q HN 0.325 nan 8.270 nan 0.000 0.422 23 V N 1.224 121.098 119.914 -0.067 0.000 2.358 23 V HA -0.224 3.897 4.120 0.002 0.000 0.246 23 V C 2.154 178.264 176.094 0.028 0.000 1.047 23 V CA 1.759 64.055 62.300 -0.007 0.000 1.035 23 V CB -0.536 31.271 31.823 -0.027 0.000 0.658 23 V HN 0.372 nan 8.190 nan 0.000 0.452 24 E N -0.742 119.442 120.200 -0.025 0.000 2.077 24 E HA -0.222 4.129 4.350 0.002 0.000 0.193 24 E C 2.172 178.922 176.600 0.251 0.000 0.989 24 E CA 1.685 58.122 56.400 0.062 0.000 0.800 24 E CB -0.266 29.432 29.700 -0.003 0.000 0.746 24 E HN 0.734 nan 8.360 nan 0.000 0.452 25 Y N 0.287 120.651 120.300 0.106 0.000 2.274 25 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 25 Y C 2.588 178.529 175.900 0.069 0.000 1.145 25 Y CA 0.048 58.206 58.100 0.097 0.000 1.203 25 Y CB -0.070 38.452 38.460 0.103 0.000 0.984 25 Y HN 0.108 nan 8.280 nan 0.000 0.533 26 A N 0.407 123.363 122.820 0.227 0.000 1.930 26 A HA -0.197 4.124 4.320 0.002 0.000 0.217 26 A C 2.197 179.857 177.584 0.127 0.000 1.175 26 A CA 1.412 53.538 52.037 0.150 0.000 0.627 26 A CB -0.665 18.409 19.000 0.123 0.000 0.815 26 A HN 0.420 nan 8.150 nan 0.000 0.443 27 M N -0.684 118.991 119.600 0.124 0.000 2.175 27 M HA -0.132 4.349 4.480 0.002 0.000 0.264 27 M C 2.016 178.371 176.300 0.091 0.000 1.063 27 M CA 1.428 56.786 55.300 0.097 0.000 1.119 27 M CB -0.420 32.231 32.600 0.086 0.000 1.377 27 M HN 0.330 nan 8.290 nan 0.000 0.415 28 K N 0.856 121.323 120.400 0.111 0.000 2.063 28 K HA -0.126 4.195 4.320 0.002 0.000 0.208 28 K C 2.161 178.797 176.600 0.059 0.000 1.048 28 K CA 1.563 57.898 56.287 0.081 0.000 0.928 28 K CB -0.391 32.156 32.500 0.079 0.000 0.713 28 K HN 0.303 nan 8.250 nan 0.000 0.442 29 A N 1.112 123.972 122.820 0.067 0.000 1.948 29 A HA -0.173 4.148 4.320 0.002 0.000 0.220 29 A C 2.363 179.977 177.584 0.050 0.000 1.177 29 A CA 1.785 53.855 52.037 0.054 0.000 0.636 29 A CB -0.697 18.342 19.000 0.065 0.000 0.815 29 A HN 0.106 nan 8.150 nan 0.000 0.449 30 V N 0.051 120.000 119.914 0.057 0.000 2.379 30 V HA -0.148 3.973 4.120 0.002 0.000 0.245 30 V C 2.318 178.432 176.094 0.033 0.000 1.044 30 V CA 1.765 64.094 62.300 0.048 0.000 1.036 30 V CB -0.692 31.162 31.823 0.052 0.000 0.664 30 V HN 0.523 nan 8.190 nan 0.000 0.453 31 E N 0.671 120.892 120.200 0.035 0.000 2.265 31 E HA -0.146 4.205 4.350 0.002 0.000 0.196 31 E C 1.594 178.204 176.600 0.016 0.000 0.996 31 E CA 0.723 57.138 56.400 0.026 0.000 0.832 31 E CB -0.323 29.397 29.700 0.032 0.000 0.756 31 E HN 0.603 nan 8.360 nan 0.000 0.491 32 N N 0.361 119.072 118.700 0.018 0.000 2.353 32 N HA -0.025 4.716 4.740 0.002 0.000 0.185 32 N C 0.751 176.265 175.510 0.007 0.000 1.098 32 N CA 0.104 53.160 53.050 0.010 0.000 0.872 32 N CB 0.418 38.911 38.487 0.011 0.000 0.970 32 N HN -0.071 nan 8.380 nan 0.000 0.467 33 S N -0.317 115.389 115.700 0.011 0.000 2.645 33 S HA 0.226 4.697 4.470 0.002 0.000 0.266 33 S C 0.316 174.913 174.600 -0.005 0.000 1.258 33 S CA -0.455 57.750 58.200 0.008 0.000 0.990 33 S CB 0.948 64.158 63.200 0.018 0.000 0.967 33 S HN 0.152 nan 8.310 nan 0.000 0.556 34 S N 1.188 116.883 115.700 -0.009 0.000 2.565 34 S HA 0.303 4.774 4.470 0.002 0.000 0.276 34 S C -0.144 174.437 174.600 -0.030 0.000 1.326 34 S CA -0.474 57.710 58.200 -0.026 0.000 1.045 34 S CB 0.025 63.209 63.200 -0.026 0.000 0.918 34 S HN 0.779 nan 8.310 nan 0.000 0.505 35 T N 3.960 118.488 114.554 -0.045 0.000 2.930 35 T HA 0.500 4.851 4.350 0.002 0.000 0.306 35 T C -0.000 174.680 174.700 -0.033 0.000 1.045 35 T CA -0.017 62.061 62.100 -0.036 0.000 1.134 35 T CB 0.689 69.533 68.868 -0.040 0.000 0.961 35 T HN 0.811 nan 8.240 nan 0.000 0.545 36 A N 3.195 126.005 122.820 -0.018 0.000 2.449 36 A HA 0.833 5.154 4.320 0.002 0.000 0.302 36 A C -0.522 177.074 177.584 0.020 0.000 1.048 36 A CA -1.000 51.033 52.037 -0.008 0.000 0.708 36 A CB 1.088 20.066 19.000 -0.036 0.000 1.274 36 A HN 0.963 nan 8.150 nan 0.000 0.410 37 I N -0.795 119.819 120.570 0.073 0.000 2.828 37 I HA 0.957 5.128 4.170 0.002 0.000 0.302 37 I C -0.138 176.133 176.117 0.257 0.000 1.101 37 I CA -0.959 60.410 61.300 0.116 0.000 1.031 37 I CB 2.558 40.617 38.000 0.097 0.000 1.231 37 I HN 0.748 nan 8.210 nan 0.000 0.427 38 G N 5.200 114.154 108.800 0.257 0.000 2.617 38 G HA2 0.699 4.660 3.960 0.002 0.000 0.306 38 G HA3 0.699 4.660 3.960 0.002 0.000 0.306 38 G C -1.697 173.293 174.900 0.150 0.000 1.360 38 G CA -0.724 44.587 45.100 0.351 0.000 0.983 38 G HN 0.872 nan 8.290 nan 0.000 0.496 39 I N 1.627 122.237 120.570 0.067 0.000 2.548 39 I HA 0.520 4.691 4.170 0.002 0.000 0.287 39 I C -0.276 175.873 176.117 0.054 0.000 1.103 39 I CA -1.086 60.266 61.300 0.088 0.000 1.049 39 I CB 1.671 39.737 38.000 0.110 0.000 1.232 39 I HN 0.498 nan 8.210 nan 0.000 0.429 40 R N 7.721 128.280 120.500 0.099 0.000 2.309 40 R HA 0.246 4.587 4.340 0.002 0.000 0.331 40 R C 0.274 176.692 176.300 0.196 0.000 1.116 40 R CA -0.235 55.915 56.100 0.083 0.000 0.970 40 R CB 0.059 30.340 30.300 -0.032 0.000 1.024 40 R HN 0.860 nan 8.270 nan 0.000 0.472 41 c N 3.484 122.153 118.600 0.115 0.000 2.757 41 c HA 0.292 4.863 4.570 0.002 0.000 0.303 41 c C 1.700 175.880 174.090 0.151 0.000 1.745 41 c CA -0.148 56.251 56.329 0.115 0.000 2.052 41 c CB 0.536 43.073 42.510 0.045 0.000 1.970 41 c HN 0.981 nan 8.230 nan 0.000 0.586 42 K N 0.272 120.732 120.400 0.101 0.000 2.323 42 K HA 0.105 4.426 4.320 0.002 0.000 0.197 42 K C 0.531 177.168 176.600 0.061 0.000 1.043 42 K CA 1.344 57.705 56.287 0.123 0.000 0.997 42 K CB -0.169 32.382 32.500 0.086 0.000 0.807 42 K HN 0.846 nan 8.250 nan 0.000 0.497 43 D N 0.050 120.402 120.400 -0.080 0.000 2.720 43 D HA 0.261 4.902 4.640 0.002 0.000 0.285 43 D C 0.276 176.163 176.300 -0.688 0.000 1.359 43 D CA -0.189 53.607 54.000 -0.340 0.000 0.818 43 D CB 0.899 41.506 40.800 -0.322 0.000 1.108 43 D HN 0.315 nan 8.370 nan 0.000 0.474 44 G N -0.746 107.867 108.800 -0.311 0.000 2.352 44 G HA2 0.303 4.264 3.960 0.002 0.000 0.283 44 G HA3 0.303 4.264 3.960 0.002 0.000 0.283 44 G C -2.039 172.829 174.900 -0.054 0.000 1.308 44 G CA -0.470 44.496 45.100 -0.223 0.000 0.892 44 G HN 0.139 nan 8.290 nan 0.000 0.504 45 V N -0.457 119.414 119.914 -0.071 0.000 2.789 45 V HA 0.746 4.867 4.120 0.002 0.000 0.311 45 V C -0.294 175.679 176.094 -0.201 0.000 1.073 45 V CA -0.722 61.491 62.300 -0.146 0.000 0.921 45 V CB 1.765 33.454 31.823 -0.223 0.000 1.009 45 V HN 0.865 nan 8.190 nan 0.000 0.426 46 V N 4.088 123.877 119.914 -0.208 0.000 2.604 46 V HA 0.595 4.716 4.120 0.002 0.000 0.305 46 V C -0.878 175.098 176.094 -0.197 0.000 1.043 46 V CA -0.527 61.709 62.300 -0.107 0.000 0.888 46 V CB 1.900 33.767 31.823 0.074 0.000 0.995 46 V HN 0.704 nan 8.190 nan 0.000 0.429 47 F N 1.673 121.683 119.950 0.100 0.000 2.520 47 F HA 0.813 5.341 4.527 0.002 0.000 0.322 47 F C 0.633 176.452 175.800 0.032 0.000 1.103 47 F CA -0.711 57.335 58.000 0.078 0.000 0.926 47 F CB 2.565 41.636 39.000 0.117 0.000 1.154 47 F HN 0.623 nan 8.300 nan 0.000 0.453 48 G N 1.725 110.685 108.800 0.267 0.000 2.682 48 G HA2 0.659 4.620 3.960 0.002 0.000 0.300 48 G HA3 0.659 4.620 3.960 0.002 0.000 0.300 48 G C -2.129 172.823 174.900 0.086 0.000 1.391 48 G CA -0.669 44.512 45.100 0.135 0.000 0.990 48 G HN 0.498 nan 8.290 nan 0.000 0.501 49 V N 0.715 120.656 119.914 0.045 0.000 2.841 49 V HA 0.442 4.563 4.120 0.002 0.000 0.310 49 V C -0.224 175.867 176.094 -0.005 0.000 1.090 49 V CA -0.880 61.423 62.300 0.004 0.000 0.930 49 V CB 2.206 34.014 31.823 -0.025 0.000 1.014 49 V HN 0.880 nan 8.190 nan 0.000 0.425 50 E N 3.257 123.423 120.200 -0.057 0.000 1.964 50 E HA 0.165 4.516 4.350 0.002 0.000 0.264 50 E C -0.051 176.521 176.600 -0.047 0.000 1.120 50 E CA -0.371 55.944 56.400 -0.141 0.000 1.061 50 E CB 0.291 29.826 29.700 -0.274 0.000 1.190 50 E HN 0.559 nan 8.360 nan 0.000 0.459 51 K N 5.466 125.887 120.400 0.035 0.000 2.278 51 K HA 0.140 4.461 4.320 0.002 0.000 0.289 51 K C -0.140 176.517 176.600 0.095 0.000 1.080 51 K CA -0.378 55.932 56.287 0.039 0.000 0.934 51 K CB 0.259 32.770 32.500 0.018 0.000 1.093 51 K HN 0.503 nan 8.250 nan 0.000 0.459 52 L N 3.977 125.248 121.223 0.079 0.000 2.485 52 L HA 0.033 4.374 4.340 0.002 0.000 0.275 52 L C 0.176 177.118 176.870 0.120 0.000 1.207 52 L CA -0.558 54.357 54.840 0.124 0.000 0.855 52 L CB 0.795 42.908 42.059 0.090 0.000 1.114 52 L HN 0.335 nan 8.230 nan 0.000 0.485 53 V N 5.548 125.544 119.914 0.137 0.000 2.381 53 V HA -0.025 4.096 4.120 0.002 0.000 0.257 53 V C 1.325 177.502 176.094 0.138 0.000 1.057 53 V CA 0.094 62.468 62.300 0.123 0.000 1.013 53 V CB 0.413 32.287 31.823 0.086 0.000 1.069 53 V HN 0.649 nan 8.190 nan 0.000 0.484 54 L N 3.192 124.536 121.223 0.203 0.000 2.017 54 L HA 0.020 4.361 4.340 0.002 0.000 0.208 54 L C 1.177 178.149 176.870 0.170 0.000 1.073 54 L CA 1.439 56.423 54.840 0.240 0.000 0.745 54 L CB -0.236 42.051 42.059 0.380 0.000 0.894 54 L HN 0.682 nan 8.230 nan 0.000 0.432 55 S N -1.989 113.785 115.700 0.123 0.000 2.550 55 S HA 0.346 4.817 4.470 0.002 0.000 0.270 55 S C -0.068 174.458 174.600 -0.125 0.000 1.145 55 S CA -0.776 57.330 58.200 -0.158 0.000 0.852 55 S CB 1.808 64.664 63.200 -0.574 0.000 1.119 55 S HN -0.066 nan 8.310 nan 0.000 0.465 56 K N 2.212 122.546 120.400 -0.109 0.000 2.504 56 K HA 0.337 4.658 4.320 0.002 0.000 0.195 56 K C 1.375 177.922 176.600 -0.088 0.000 1.036 56 K CA 0.699 56.948 56.287 -0.064 0.000 0.984 56 K CB -0.298 32.174 32.500 -0.048 0.000 0.788 56 K HN 0.591 nan 8.250 nan 0.000 0.488 57 L N -0.518 120.584 121.223 -0.202 0.000 2.313 57 L HA -0.006 4.335 4.340 0.002 0.000 0.214 57 L C 0.329 177.142 176.870 -0.095 0.000 1.119 57 L CA 0.232 54.958 54.840 -0.190 0.000 0.809 57 L CB -0.112 41.775 42.059 -0.287 0.000 0.933 57 L HN 0.151 nan 8.230 nan 0.000 0.449 58 Y N 0.823 121.123 120.300 0.000 0.000 2.411 58 Y HA 0.034 4.585 4.550 0.002 0.000 0.333 58 Y C 1.061 176.959 175.900 -0.003 0.000 1.186 58 Y CA -1.036 57.064 58.100 0.000 0.000 1.381 58 Y CB 0.567 39.028 38.460 0.002 0.000 1.273 58 Y HN 0.015 nan 8.280 nan 0.000 0.546 59 E N 2.046 122.352 120.200 0.178 0.000 2.392 59 E HA -0.058 4.293 4.350 0.002 0.000 0.259 59 E C -0.501 176.135 176.600 0.061 0.000 1.108 59 E CA -0.250 56.201 56.400 0.085 0.000 0.916 59 E CB 0.774 30.508 29.700 0.057 0.000 0.989 59 E HN 0.612 nan 8.360 nan 0.000 0.432 60 E N 0.033 120.252 120.200 0.032 0.000 2.129 60 E HA 0.256 4.607 4.350 0.002 0.000 0.283 60 E C 0.349 176.949 176.600 0.000 0.000 1.080 60 E CA 0.303 56.711 56.400 0.013 0.000 0.867 60 E CB -0.127 29.574 29.700 0.001 0.000 1.056 60 E HN 0.690 nan 8.360 nan 0.000 0.404 61 G N 3.155 111.948 108.800 -0.013 0.000 2.260 61 G HA2 -0.231 3.730 3.960 0.002 0.000 0.179 61 G HA3 -0.231 3.730 3.960 0.002 0.000 0.179 61 G C 0.254 175.128 174.900 -0.044 0.000 1.002 61 G CA 0.012 45.094 45.100 -0.030 0.000 0.677 61 G HN 0.614 nan 8.290 nan 0.000 0.486 62 S N 0.167 115.842 115.700 -0.041 0.000 2.603 62 S HA 0.432 4.903 4.470 0.002 0.000 0.268 62 S C 1.220 175.756 174.600 -0.108 0.000 1.317 62 S CA 0.934 59.086 58.200 -0.080 0.000 1.012 62 S CB 0.146 63.278 63.200 -0.113 0.000 0.926 62 S HN 0.937 nan 8.310 nan 0.000 0.539 63 N N 0.755 119.381 118.700 -0.124 0.000 2.710 63 N HA -0.170 4.571 4.740 0.002 0.000 0.249 63 N C -0.858 174.583 175.510 -0.115 0.000 1.059 63 N CA 0.957 53.942 53.050 -0.107 0.000 0.720 63 N CB -1.234 37.174 38.487 -0.131 0.000 0.983 63 N HN 0.601 nan 8.380 nan 0.000 0.544 64 K N 0.464 120.770 120.400 -0.156 0.000 2.561 64 K HA -0.034 4.287 4.320 0.002 0.000 0.280 64 K C 0.865 177.215 176.600 -0.418 0.000 0.975 64 K CA 0.522 56.646 56.287 -0.271 0.000 1.024 64 K CB 0.431 32.730 32.500 -0.337 0.000 0.883 64 K HN 0.328 nan 8.250 nan 0.000 0.496 65 R N 2.034 122.300 120.500 -0.389 0.000 2.577 65 R HA 0.237 4.578 4.340 0.002 0.000 0.344 65 R C -0.386 175.639 176.300 -0.459 0.000 1.037 65 R CA -0.117 55.779 56.100 -0.340 0.000 1.102 65 R CB 0.270 30.494 30.300 -0.127 0.000 1.313 65 R HN 0.360 nan 8.270 nan 0.000 0.561 66 L N 1.187 121.979 121.223 -0.719 0.000 2.409 66 L HA 0.555 4.896 4.340 0.002 0.000 0.272 66 L C -1.155 175.323 176.870 -0.654 0.000 0.980 66 L CA -0.833 53.723 54.840 -0.473 0.000 0.826 66 L CB 1.435 43.402 42.059 -0.153 0.000 1.268 66 L HN -0.113 nan 8.230 nan 0.000 0.407 67 F N 0.493 120.398 119.950 -0.075 0.000 2.620 67 F HA 0.473 5.001 4.527 0.002 0.000 0.320 67 F C 0.046 175.743 175.800 -0.171 0.000 1.069 67 F CA -1.175 56.773 58.000 -0.088 0.000 0.953 67 F CB 1.078 40.009 39.000 -0.116 0.000 1.322 67 F HN 0.271 nan 8.300 nan 0.000 0.479 68 N N 0.873 119.621 118.700 0.080 0.000 2.420 68 N HA 0.250 4.991 4.740 0.002 0.000 0.249 68 N C 0.413 175.887 175.510 -0.060 0.000 1.033 68 N CA -0.066 52.946 53.050 -0.065 0.000 0.944 68 N CB 2.106 40.615 38.487 0.037 0.000 1.113 68 N HN 0.431 nan 8.380 nan 0.000 0.502 69 V N 1.008 120.841 119.914 -0.134 0.000 3.052 69 V HA 0.015 4.136 4.120 0.002 0.000 0.254 69 V C 0.486 176.506 176.094 -0.123 0.000 1.100 69 V CA 1.240 63.449 62.300 -0.152 0.000 1.112 69 V CB -0.135 31.569 31.823 -0.198 0.000 0.738 69 V HN 0.621 nan 8.190 nan 0.000 0.469 70 D N -1.927 118.407 120.400 -0.109 0.000 2.639 70 D HA 0.183 4.824 4.640 0.002 0.000 0.271 70 D C 0.881 177.198 176.300 0.030 0.000 1.254 70 D CA -0.560 53.418 54.000 -0.035 0.000 0.810 70 D CB 1.221 41.968 40.800 -0.089 0.000 1.351 70 D HN 0.032 nan 8.370 nan 0.000 0.427 71 R N 0.590 121.183 120.500 0.155 0.000 2.237 71 R HA -0.093 4.248 4.340 0.002 0.000 0.219 71 R C 1.172 177.621 176.300 0.249 0.000 1.080 71 R CA 1.383 57.592 56.100 0.182 0.000 0.995 71 R CB -0.429 29.971 30.300 0.166 0.000 0.875 71 R HN 0.425 nan 8.270 nan 0.000 0.462 72 H N -1.027 118.093 119.070 0.084 0.000 2.784 72 H HA 0.359 4.916 4.556 0.002 0.000 0.273 72 H C -0.500 174.900 175.328 0.120 0.000 1.112 72 H CA -0.463 55.651 56.048 0.110 0.000 1.162 72 H CB 0.203 30.010 29.762 0.075 0.000 1.586 72 H HN -0.035 nan 8.280 nan 0.000 0.548 73 V N 1.010 120.768 119.914 -0.260 0.000 2.588 73 V HA 0.651 4.772 4.120 0.002 0.000 0.304 73 V C 0.449 176.408 176.094 -0.224 0.000 1.042 73 V CA -0.496 61.664 62.300 -0.233 0.000 0.877 73 V CB 1.819 33.411 31.823 -0.385 0.000 0.996 73 V HN 0.553 nan 8.190 nan 0.000 0.425 74 G N 3.173 111.891 108.800 -0.138 0.000 2.432 74 G HA2 0.734 4.695 3.960 0.002 0.000 0.331 74 G HA3 0.734 4.695 3.960 0.002 0.000 0.331 74 G C -1.073 173.845 174.900 0.030 0.000 1.170 74 G CA -0.678 44.154 45.100 -0.447 0.000 0.943 74 G HN 0.605 nan 8.290 nan 0.000 0.483 75 M N 1.694 121.257 119.600 -0.062 0.000 2.197 75 M HA 0.634 5.115 4.480 0.002 0.000 0.301 75 M C -0.636 175.573 176.300 -0.152 0.000 0.987 75 M CA -0.697 54.569 55.300 -0.056 0.000 0.921 75 M CB 1.893 34.468 32.600 -0.042 0.000 1.569 75 M HN 0.606 nan 8.290 nan 0.000 0.431 76 A N 4.719 127.284 122.820 -0.426 0.000 2.303 76 A HA 0.758 5.079 4.320 0.002 0.000 0.320 76 A C -0.853 176.657 177.584 -0.123 0.000 1.192 76 A CA -0.624 51.147 52.037 -0.444 0.000 0.821 76 A CB 0.870 19.291 19.000 -0.965 0.000 1.188 76 A HN 0.818 nan 8.150 nan 0.000 0.492 77 V N -0.813 119.097 119.914 -0.007 0.000 3.019 77 V HA 1.018 5.139 4.120 0.002 0.000 0.317 77 V C -0.072 176.048 176.094 0.044 0.000 1.094 77 V CA -0.454 61.898 62.300 0.086 0.000 1.000 77 V CB 1.461 33.389 31.823 0.175 0.000 1.060 77 V HN 1.919 nan 8.190 nan 0.000 0.443 78 A N 0.876 123.734 122.820 0.063 0.000 2.488 78 A HA 1.022 5.343 4.320 0.002 0.000 0.298 78 A C 0.134 177.753 177.584 0.059 0.000 1.044 78 A CA 0.142 52.203 52.037 0.040 0.000 0.693 78 A CB 1.129 20.138 19.000 0.015 0.000 1.272 78 A HN 2.870 nan 8.150 nan 0.000 0.402 79 G N -0.324 108.506 108.800 0.050 0.000 2.342 79 G HA2 0.368 4.329 3.960 0.002 0.000 0.220 79 G HA3 0.368 4.329 3.960 0.002 0.000 0.220 79 G C -0.751 174.185 174.900 0.059 0.000 1.243 79 G CA -0.298 44.837 45.100 0.059 0.000 1.083 79 G HN 2.087 nan 8.290 nan 0.000 0.500 80 L N 1.453 122.716 121.223 0.067 0.000 2.704 80 L HA 0.355 4.696 4.340 0.002 0.000 0.279 80 L C 1.905 178.812 176.870 0.062 0.000 1.147 80 L CA 0.284 55.159 54.840 0.059 0.000 0.994 80 L CB 0.062 42.157 42.059 0.060 0.000 1.332 80 L HN 0.837 nan 8.230 nan 0.000 0.471 81 L N 5.310 126.565 121.223 0.053 0.000 2.034 81 L HA -0.277 4.064 4.340 0.002 0.000 0.217 81 L C 2.345 179.243 176.870 0.047 0.000 1.077 81 L CA 2.431 57.309 54.840 0.062 0.000 0.769 81 L CB -0.915 41.174 42.059 0.050 0.000 0.890 81 L HN 0.789 nan 8.230 nan 0.000 0.435 82 A N -1.385 121.454 122.820 0.032 0.000 1.933 82 A HA -0.239 4.082 4.320 0.002 0.000 0.218 82 A C 1.992 179.588 177.584 0.021 0.000 1.175 82 A CA 1.939 53.986 52.037 0.016 0.000 0.628 82 A CB -0.796 18.212 19.000 0.013 0.000 0.814 82 A HN 0.524 nan 8.150 nan 0.000 0.444 83 D N -0.162 120.272 120.400 0.056 0.000 2.117 83 D HA 0.016 4.657 4.640 0.002 0.000 0.198 83 D C 2.274 178.625 176.300 0.085 0.000 0.982 83 D CA 1.517 55.598 54.000 0.134 0.000 0.828 83 D CB -0.319 40.595 40.800 0.189 0.000 0.967 83 D HN 0.403 nan 8.370 nan 0.000 0.464 84 A N 0.809 123.642 122.820 0.021 0.000 1.877 84 A HA -0.205 4.116 4.320 0.002 0.000 0.216 84 A C 2.119 179.539 177.584 -0.273 0.000 1.186 84 A CA 1.330 53.313 52.037 -0.090 0.000 0.620 84 A CB -0.429 18.579 19.000 0.014 0.000 0.822 84 A HN 0.104 nan 8.150 nan 0.000 0.443 85 R N 0.138 120.503 120.500 -0.224 0.000 2.105 85 R HA -0.140 4.201 4.340 0.002 0.000 0.239 85 R C 2.601 178.695 176.300 -0.345 0.000 1.135 85 R CA 1.771 57.644 56.100 -0.378 0.000 0.967 85 R CB -0.513 29.679 30.300 -0.180 0.000 0.861 85 R HN 0.749 nan 8.270 nan 0.000 0.442 86 S N 0.708 116.288 115.700 -0.200 0.000 2.428 86 S HA -0.042 4.429 4.470 0.002 0.000 0.230 86 S C 2.051 176.482 174.600 -0.281 0.000 1.014 86 S CA 0.633 58.736 58.200 -0.163 0.000 0.957 86 S CB -0.266 62.927 63.200 -0.012 0.000 0.784 86 S HN 0.232 nan 8.310 nan 0.000 0.499 87 L N 0.859 121.854 121.223 -0.380 0.000 2.217 87 L HA 0.065 4.406 4.340 0.002 0.000 0.211 87 L C 3.077 179.566 176.870 -0.635 0.000 1.107 87 L CA 0.989 55.468 54.840 -0.602 0.000 0.783 87 L CB -0.670 40.934 42.059 -0.757 0.000 0.919 87 L HN 0.503 nan 8.230 nan 0.000 0.442 88 A N -0.370 122.075 122.820 -0.624 0.000 1.929 88 A HA -0.187 4.134 4.320 0.002 0.000 0.216 88 A C 1.875 179.183 177.584 -0.459 0.000 1.176 88 A CA 1.531 53.183 52.037 -0.640 0.000 0.628 88 A CB -0.306 18.119 19.000 -0.958 0.000 0.816 88 A HN 0.330 nan 8.150 nan 0.000 0.444 89 D N 0.126 120.293 120.400 -0.388 0.000 2.117 89 D HA -0.092 4.549 4.640 0.002 0.000 0.198 89 D C 1.872 178.001 176.300 -0.286 0.000 0.982 89 D CA 1.128 54.961 54.000 -0.278 0.000 0.828 89 D CB -0.278 40.395 40.800 -0.212 0.000 0.967 89 D HN 0.508 nan 8.370 nan 0.000 0.464 90 I N 1.576 121.923 120.570 -0.371 0.000 2.179 90 I HA -0.263 3.908 4.170 0.002 0.000 0.242 90 I C 2.605 178.507 176.117 -0.359 0.000 1.088 90 I CA 1.090 62.131 61.300 -0.431 0.000 1.357 90 I CB -0.252 37.330 38.000 -0.697 0.000 1.051 90 I HN -0.092 nan 8.210 nan 0.000 0.409 91 A N 0.925 123.514 122.820 -0.384 0.000 1.873 91 A HA -0.263 4.058 4.320 0.002 0.000 0.218 91 A C 2.398 179.844 177.584 -0.231 0.000 1.193 91 A CA 1.927 53.774 52.037 -0.316 0.000 0.629 91 A CB -0.709 18.071 19.000 -0.366 0.000 0.826 91 A HN 0.315 nan 8.150 nan 0.000 0.447 92 R N -0.815 119.551 120.500 -0.223 0.000 2.080 92 R HA -0.198 4.143 4.340 0.002 0.000 0.236 92 R C 2.382 178.616 176.300 -0.109 0.000 1.137 92 R CA 1.800 57.810 56.100 -0.150 0.000 0.943 92 R CB -0.403 29.812 30.300 -0.141 0.000 0.846 92 R HN 0.811 nan 8.270 nan 0.000 0.431 93 E N 0.726 120.850 120.200 -0.126 0.000 2.085 93 E HA -0.268 4.083 4.350 0.002 0.000 0.194 93 E C 1.878 178.444 176.600 -0.057 0.000 0.994 93 E CA 1.603 57.952 56.400 -0.086 0.000 0.801 93 E CB 0.048 29.684 29.700 -0.107 0.000 0.743 93 E HN 0.169 nan 8.360 nan 0.000 0.453 94 E N 0.288 120.432 120.200 -0.093 0.000 2.051 94 E HA -0.131 4.220 4.350 0.002 0.000 0.192 94 E C 1.800 178.401 176.600 0.001 0.000 0.991 94 E CA 1.608 57.975 56.400 -0.055 0.000 0.799 94 E CB -0.449 29.176 29.700 -0.124 0.000 0.748 94 E HN 0.368 nan 8.360 nan 0.000 0.449 95 A N -0.267 122.528 122.820 -0.042 0.000 1.969 95 A HA -0.130 4.191 4.320 0.002 0.000 0.218 95 A C 2.369 180.009 177.584 0.093 0.000 1.169 95 A CA 1.832 53.869 52.037 -0.001 0.000 0.635 95 A CB -0.763 18.208 19.000 -0.049 0.000 0.810 95 A HN 0.309 nan 8.150 nan 0.000 0.445 96 S N -0.124 115.610 115.700 0.056 0.000 2.377 96 S HA -0.125 4.346 4.470 0.002 0.000 0.223 96 S C 1.897 176.548 174.600 0.085 0.000 1.030 96 S CA 1.301 59.539 58.200 0.063 0.000 0.970 96 S CB -0.456 62.757 63.200 0.022 0.000 0.830 96 S HN 0.615 nan 8.310 nan 0.000 0.473 97 N N 0.855 119.608 118.700 0.088 0.000 2.166 97 N HA -0.031 4.710 4.740 0.002 0.000 0.186 97 N C 1.344 176.943 175.510 0.148 0.000 1.019 97 N CA 1.112 54.215 53.050 0.089 0.000 0.856 97 N CB -0.736 37.800 38.487 0.081 0.000 0.993 97 N HN 0.501 nan 8.380 nan 0.000 0.426 98 F N 2.050 122.046 119.950 0.077 0.000 2.095 98 F HA -0.137 4.391 4.527 0.001 0.000 0.298 98 F C 2.540 178.413 175.800 0.122 0.000 1.104 98 F CA 1.445 59.547 58.000 0.170 0.000 1.232 98 F CB -0.112 38.938 39.000 0.084 0.000 0.987 98 F HN -0.067 nan 8.300 nan 0.000 0.475 99 R N -0.125 120.505 120.500 0.217 0.000 2.081 99 R HA -0.142 4.199 4.340 0.002 0.000 0.235 99 R C 2.263 178.563 176.300 -0.000 0.000 1.131 99 R CA 1.772 57.926 56.100 0.090 0.000 0.960 99 R CB -0.449 29.922 30.300 0.118 0.000 0.856 99 R HN 0.306 nan 8.270 nan 0.000 0.436 100 S N 0.861 116.559 115.700 -0.002 0.000 2.382 100 S HA -0.068 4.403 4.470 0.002 0.000 0.228 100 S C 1.426 175.954 174.600 -0.122 0.000 1.027 100 S CA 1.229 59.403 58.200 -0.042 0.000 0.991 100 S CB -0.219 62.964 63.200 -0.028 0.000 0.823 100 S HN 0.434 nan 8.310 nan 0.000 0.469 101 N N 0.875 119.451 118.700 -0.208 0.000 2.182 101 N HA 0.121 4.862 4.740 0.002 0.000 0.186 101 N C 1.231 176.388 175.510 -0.588 0.000 1.036 101 N CA 1.062 53.841 53.050 -0.451 0.000 0.850 101 N CB -0.455 37.630 38.487 -0.669 0.000 1.010 101 N HN 0.395 nan 8.380 nan 0.000 0.432 102 F N 0.245 119.970 119.950 -0.375 0.000 2.743 102 F HA 0.312 4.840 4.527 0.001 0.000 0.297 102 F C 1.432 177.182 175.800 -0.083 0.000 1.131 102 F CA 0.178 57.990 58.000 -0.314 0.000 1.426 102 F CB -0.197 38.419 39.000 -0.639 0.000 1.116 102 F HN 0.067 nan 8.300 nan 0.000 0.583 103 G N 0.921 109.737 108.800 0.026 0.000 2.298 103 G HA2 -0.270 3.691 3.960 0.002 0.000 0.287 103 G HA3 -0.270 3.691 3.960 0.002 0.000 0.287 103 G C -0.476 174.592 174.900 0.281 0.000 1.075 103 G CA 0.339 45.507 45.100 0.113 0.000 0.960 103 G HN 0.706 nan 8.290 nan 0.000 0.502 104 Y N -3.156 117.184 120.300 0.066 0.000 2.717 104 Y HA 0.539 5.090 4.550 0.001 0.000 0.345 104 Y C -0.540 175.503 175.900 0.238 0.000 1.187 104 Y CA -1.547 56.618 58.100 0.109 0.000 1.128 104 Y CB 0.035 38.548 38.460 0.089 0.000 1.360 104 Y HN 0.069 nan 8.280 nan 0.000 0.467 105 N N 2.869 121.660 118.700 0.153 0.000 2.412 105 N HA 0.070 4.811 4.740 0.002 0.000 0.258 105 N C -0.282 175.196 175.510 -0.054 0.000 1.236 105 N CA 0.159 53.199 53.050 -0.017 0.000 0.882 105 N CB 1.108 39.370 38.487 -0.374 0.000 1.066 105 N HN 0.853 nan 8.380 nan 0.000 0.465 106 I N 3.186 123.710 120.570 -0.077 0.000 2.683 106 I HA 0.035 4.206 4.170 0.002 0.000 0.286 106 I C -1.983 173.996 176.117 -0.230 0.000 1.175 106 I CA -1.368 59.553 61.300 -0.631 0.000 1.429 106 I CB 0.734 38.303 38.000 -0.719 0.000 1.371 106 I HN 0.289 nan 8.210 nan 0.000 0.569 107 P HA 0.036 nan 4.420 nan 0.000 0.276 107 P C 0.331 177.544 177.300 -0.146 0.000 1.243 107 P CA -0.284 62.756 63.100 -0.100 0.000 0.768 107 P CB 1.008 32.662 31.700 -0.076 0.000 0.856 108 L N 4.857 126.024 121.223 -0.092 0.000 2.089 108 L HA -0.310 4.031 4.340 0.002 0.000 0.213 108 L C 2.457 179.110 176.870 -0.362 0.000 1.079 108 L CA 2.803 57.540 54.840 -0.171 0.000 0.758 108 L CB -1.180 40.842 42.059 -0.061 0.000 0.891 108 L HN 0.337 nan 8.230 nan 0.000 0.433 109 K N -1.604 118.583 120.400 -0.355 0.000 2.097 109 K HA -0.230 4.091 4.320 0.002 0.000 0.206 109 K C 2.213 178.617 176.600 -0.326 0.000 1.049 109 K CA 1.804 57.771 56.287 -0.533 0.000 0.933 109 K CB -1.383 30.998 32.500 -0.199 0.000 0.717 109 K HN 0.760 nan 8.250 nan 0.000 0.442 110 H N -0.886 117.991 119.070 -0.321 0.000 2.363 110 H HA 0.013 4.570 4.556 0.002 0.000 0.301 110 H C 2.243 177.397 175.328 -0.290 0.000 1.074 110 H CA 1.380 57.255 56.048 -0.290 0.000 1.354 110 H CB 0.238 29.788 29.762 -0.354 0.000 1.397 110 H HN 0.254 nan 8.280 nan 0.000 0.516 111 L N 1.247 122.270 121.223 -0.333 0.000 2.079 111 L HA -0.109 4.232 4.340 0.002 0.000 0.210 111 L C 2.481 179.199 176.870 -0.255 0.000 1.081 111 L CA 1.895 56.544 54.840 -0.319 0.000 0.752 111 L CB -0.893 41.006 42.059 -0.267 0.000 0.896 111 L HN 0.280 nan 8.230 nan 0.000 0.433 112 A N -0.992 121.664 122.820 -0.273 0.000 1.897 112 A HA -0.155 4.166 4.320 0.002 0.000 0.215 112 A C 1.982 179.471 177.584 -0.159 0.000 1.181 112 A CA 1.563 53.480 52.037 -0.200 0.000 0.620 112 A CB -0.696 18.074 19.000 -0.383 0.000 0.821 112 A HN 0.510 nan 8.150 nan 0.000 0.443 113 D N -0.424 119.847 120.400 -0.214 0.000 2.144 113 D HA -0.111 4.530 4.640 0.002 0.000 0.199 113 D C 2.147 178.365 176.300 -0.137 0.000 0.984 113 D CA 0.748 54.660 54.000 -0.146 0.000 0.834 113 D CB -0.252 40.475 40.800 -0.121 0.000 0.955 113 D HN 0.228 nan 8.370 nan 0.000 0.465 114 R N 0.643 121.003 120.500 -0.233 0.000 2.061 114 R HA -0.040 4.301 4.340 0.002 0.000 0.230 114 R C 2.545 178.814 176.300 -0.052 0.000 1.140 114 R CA 0.485 56.474 56.100 -0.184 0.000 0.940 114 R CB -1.153 28.963 30.300 -0.307 0.000 0.839 114 R HN 0.137 nan 8.270 nan 0.000 0.429 115 V N 1.742 121.613 119.914 -0.070 0.000 2.332 115 V HA -0.254 3.867 4.120 0.002 0.000 0.248 115 V C 2.593 178.749 176.094 0.103 0.000 1.055 115 V CA 1.908 64.198 62.300 -0.016 0.000 1.038 115 V CB -0.982 30.809 31.823 -0.052 0.000 0.651 115 V HN 0.365 nan 8.190 nan 0.000 0.450 116 A N -0.569 122.301 122.820 0.082 0.000 1.908 116 A HA -0.237 4.084 4.320 0.002 0.000 0.218 116 A C 2.185 179.846 177.584 0.128 0.000 1.181 116 A CA 2.087 54.175 52.037 0.085 0.000 0.627 116 A CB -0.460 18.543 19.000 0.005 0.000 0.818 116 A HN 0.417 nan 8.150 nan 0.000 0.445 117 M N -2.209 117.459 119.600 0.114 0.000 2.296 117 M HA -0.045 4.436 4.480 0.002 0.000 0.265 117 M C 1.990 178.435 176.300 0.242 0.000 1.064 117 M CA 1.008 56.405 55.300 0.162 0.000 1.109 117 M CB -1.314 31.349 32.600 0.106 0.000 1.396 117 M HN 0.654 nan 8.290 nan 0.000 0.430 118 Y N 0.594 120.968 120.300 0.124 0.000 2.220 118 Y HA -0.137 4.414 4.550 0.002 0.000 0.291 118 Y C 2.228 178.296 175.900 0.280 0.000 1.129 118 Y CA 1.286 59.492 58.100 0.177 0.000 1.161 118 Y CB -0.113 38.386 38.460 0.064 0.000 0.997 118 Y HN -0.091 nan 8.280 nan 0.000 0.522 119 V N 0.507 120.603 119.914 0.303 0.000 2.255 119 V HA -0.379 3.742 4.120 0.002 0.000 0.247 119 V C 2.504 178.804 176.094 0.344 0.000 1.051 119 V CA 2.458 64.921 62.300 0.271 0.000 1.018 119 V CB -1.047 30.871 31.823 0.157 0.000 0.641 119 V HN 0.598 nan 8.190 nan 0.000 0.445 120 H N 0.670 119.844 119.070 0.172 0.000 2.390 120 H HA -0.204 4.353 4.556 0.002 0.000 0.298 120 H C 2.210 177.603 175.328 0.109 0.000 1.106 120 H CA 1.816 57.932 56.048 0.113 0.000 1.297 120 H CB 0.051 29.847 29.762 0.055 0.000 1.375 120 H HN 0.404 nan 8.280 nan 0.000 0.509 121 A N 0.530 123.358 122.820 0.012 0.000 1.986 121 A HA -0.215 4.106 4.320 0.002 0.000 0.220 121 A C 1.510 179.049 177.584 -0.074 0.000 1.171 121 A CA 1.331 53.330 52.037 -0.063 0.000 0.640 121 A CB -1.019 17.963 19.000 -0.031 0.000 0.811 121 A HN 0.532 nan 8.150 nan 0.000 0.451 122 Y N 0.406 120.661 120.300 -0.075 0.000 2.470 122 Y HA 0.111 4.663 4.550 0.002 0.000 0.302 122 Y C 1.859 177.696 175.900 -0.106 0.000 1.194 122 Y CA 0.942 59.010 58.100 -0.054 0.000 1.271 122 Y CB -0.178 38.243 38.460 -0.064 0.000 1.092 122 Y HN 0.413 nan 8.280 nan 0.000 0.513 123 T N -4.361 110.117 114.554 -0.126 0.000 3.200 123 T HA 0.272 4.623 4.350 0.002 0.000 0.284 123 T C 0.705 175.192 174.700 -0.356 0.000 1.009 123 T CA -0.012 61.981 62.100 -0.178 0.000 0.907 123 T CB -0.572 68.228 68.868 -0.113 0.000 1.120 123 T HN 0.260 nan 8.240 nan 0.000 0.534 124 L N -0.732 120.160 121.223 -0.552 0.000 2.672 124 L HA 0.505 4.846 4.340 0.002 0.000 0.236 124 L C -0.349 176.001 176.870 -0.866 0.000 1.092 124 L CA -0.392 53.947 54.840 -0.836 0.000 0.887 124 L CB 0.331 41.640 42.059 -1.250 0.000 1.168 124 L HN 0.257 nan 8.230 nan 0.000 0.502 125 Y N -1.693 118.495 120.300 -0.186 0.000 2.633 125 Y HA 0.305 4.856 4.550 0.002 0.000 0.339 125 Y C 1.360 177.182 175.900 -0.131 0.000 1.045 125 Y CA -0.707 57.299 58.100 -0.156 0.000 1.098 125 Y CB 1.184 39.541 38.460 -0.172 0.000 1.296 125 Y HN -0.155 nan 8.280 nan 0.000 0.494 126 S N -0.768 114.978 115.700 0.076 0.000 2.501 126 S HA 0.057 4.528 4.470 0.002 0.000 0.220 126 S C 1.685 176.287 174.600 0.004 0.000 0.997 126 S CA 0.363 58.572 58.200 0.015 0.000 0.919 126 S CB -0.352 62.850 63.200 0.004 0.000 0.778 126 S HN 0.739 nan 8.310 nan 0.000 0.523 127 A N 1.450 124.272 122.820 0.003 0.000 2.067 127 A HA 0.402 4.723 4.320 0.002 0.000 0.219 127 A C 1.085 178.626 177.584 -0.072 0.000 1.158 127 A CA 1.056 53.055 52.037 -0.063 0.000 0.661 127 A CB -0.650 18.262 19.000 -0.148 0.000 0.801 127 A HN 1.126 nan 8.150 nan 0.000 0.452 128 V N -3.745 116.139 119.914 -0.049 0.000 3.206 128 V HA 0.768 4.889 4.120 0.002 0.000 0.305 128 V C -0.934 175.165 176.094 0.008 0.000 1.257 128 V CA -1.248 61.029 62.300 -0.040 0.000 1.057 128 V CB 1.725 33.457 31.823 -0.151 0.000 1.075 128 V HN 0.577 nan 8.190 nan 0.000 0.443 129 R N 0.388 120.907 120.500 0.032 0.000 2.637 129 R HA 0.859 5.200 4.340 0.002 0.000 0.291 129 R C -3.082 173.210 176.300 -0.014 0.000 0.963 129 R CA -1.812 54.294 56.100 0.010 0.000 0.901 129 R CB 1.214 31.511 30.300 -0.006 0.000 1.160 129 R HN 0.513 nan 8.270 nan 0.000 0.457 130 P HA -0.055 nan 4.420 nan 0.000 0.266 130 P C -0.950 176.323 177.300 -0.046 0.000 1.193 130 P CA 0.157 63.276 63.100 0.032 0.000 0.770 130 P CB 0.254 31.996 31.700 0.070 0.000 0.836 131 F N 0.761 120.721 119.950 0.017 0.000 2.529 131 F HA 0.256 4.784 4.527 0.002 0.000 0.365 131 F C 1.800 177.622 175.800 0.037 0.000 1.102 131 F CA 0.532 58.529 58.000 -0.006 0.000 1.271 131 F CB -0.002 38.989 39.000 -0.017 0.000 1.120 131 F HN 0.272 nan 8.300 nan 0.000 0.579 132 G N 2.446 111.354 108.800 0.179 0.000 3.636 132 G HA2 0.397 4.358 3.960 0.002 0.000 0.260 132 G HA3 0.397 4.358 3.960 0.002 0.000 0.260 132 G C -0.857 174.130 174.900 0.146 0.000 1.014 132 G CA -0.176 45.007 45.100 0.138 0.000 1.797 132 G HN 0.876 nan 8.290 nan 0.000 0.637 133 C N -0.194 119.213 119.300 0.178 0.000 3.312 133 C HA 0.851 5.312 4.460 0.002 0.000 0.332 133 C C -0.602 174.481 174.990 0.155 0.000 1.340 133 C CA -0.451 58.663 59.018 0.159 0.000 1.265 133 C CB 1.353 29.197 27.740 0.173 0.000 1.563 133 C HN 0.362 nan 8.230 nan 0.000 0.471 134 S N 1.046 116.820 115.700 0.122 0.000 2.570 134 S HA 0.996 5.467 4.470 0.002 0.000 0.286 134 S C -1.176 173.475 174.600 0.085 0.000 1.099 134 S CA -0.331 57.873 58.200 0.006 0.000 0.913 134 S CB 1.510 64.681 63.200 -0.048 0.000 1.085 134 S HN 1.270 nan 8.310 nan 0.000 0.480 135 F N -0.774 119.139 119.950 -0.062 0.000 2.686 135 F HA 0.786 5.314 4.527 0.002 0.000 0.311 135 F C -1.353 174.394 175.800 -0.088 0.000 1.128 135 F CA -1.301 56.643 58.000 -0.092 0.000 0.946 135 F CB 1.051 39.990 39.000 -0.102 0.000 1.336 135 F HN 0.375 nan 8.300 nan 0.000 0.457 136 M N 2.717 122.344 119.600 0.045 0.000 2.528 136 M HA 0.635 5.116 4.480 0.002 0.000 0.321 136 M C -1.454 174.965 176.300 0.198 0.000 1.153 136 M CA -0.651 54.680 55.300 0.051 0.000 0.951 136 M CB 2.552 35.173 32.600 0.035 0.000 1.705 136 M HN 0.579 nan 8.290 nan 0.000 0.451 137 L N 1.444 122.868 121.223 0.336 0.000 2.333 137 L HA 0.839 5.180 4.340 0.002 0.000 0.280 137 L C -0.018 177.116 176.870 0.439 0.000 1.004 137 L CA -0.658 54.386 54.840 0.339 0.000 0.820 137 L CB 1.910 44.101 42.059 0.219 0.000 1.247 137 L HN 0.853 nan 8.230 nan 0.000 0.416 138 G N 1.157 110.250 108.800 0.488 0.000 2.566 138 G HA2 0.719 4.680 3.960 0.002 0.000 0.311 138 G HA3 0.719 4.680 3.960 0.002 0.000 0.311 138 G C -0.971 174.048 174.900 0.199 0.000 1.322 138 G CA -0.320 44.942 45.100 0.271 0.000 0.969 138 G HN 0.586 nan 8.290 nan 0.000 0.490 139 S N 0.237 116.024 115.700 0.146 0.000 2.596 139 S HA 0.780 5.251 4.470 0.002 0.000 0.270 139 S C -1.706 173.018 174.600 0.208 0.000 1.155 139 S CA -0.922 57.374 58.200 0.161 0.000 0.827 139 S CB 2.075 65.333 63.200 0.097 0.000 1.130 139 S HN 1.220 nan 8.310 nan 0.000 0.467 140 Y N 0.771 121.123 120.300 0.087 0.000 2.513 140 Y HA 0.711 5.262 4.550 0.001 0.000 0.340 140 Y C -0.890 175.053 175.900 0.072 0.000 1.055 140 Y CA 0.352 58.484 58.100 0.053 0.000 1.020 140 Y CB 1.961 40.425 38.460 0.006 0.000 1.301 140 Y HN 1.477 nan 8.280 nan 0.000 0.453 141 S N 2.289 117.460 115.700 -0.880 0.000 2.587 141 S HA 0.426 4.897 4.470 0.002 0.000 0.269 141 S C -0.892 173.241 174.600 -0.778 0.000 1.154 141 S CA -0.394 57.469 58.200 -0.560 0.000 0.824 141 S CB 1.066 64.136 63.200 -0.216 0.000 1.118 141 S HN 0.545 nan 8.310 nan 0.000 0.462 142 V N 1.147 120.828 119.914 -0.389 0.000 2.591 142 V HA 0.063 4.184 4.120 0.002 0.000 0.249 142 V C 2.905 178.902 176.094 -0.160 0.000 1.053 142 V CA 2.156 64.312 62.300 -0.239 0.000 1.068 142 V CB -1.850 29.929 31.823 -0.075 0.000 0.689 142 V HN 0.999 nan 8.190 nan 0.000 0.462 143 N N -0.688 117.932 118.700 -0.134 0.000 2.467 143 N HA -0.113 4.628 4.740 0.002 0.000 0.184 143 N C 1.401 176.866 175.510 -0.076 0.000 1.106 143 N CA 1.278 54.280 53.050 -0.081 0.000 0.892 143 N CB -0.163 38.288 38.487 -0.059 0.000 0.969 143 N HN 0.650 nan 8.380 nan 0.000 0.454 144 D N -2.048 118.280 120.400 -0.120 0.000 2.480 144 D HA 0.254 4.895 4.640 0.002 0.000 0.243 144 D C 1.304 177.543 176.300 -0.101 0.000 1.120 144 D CA 0.840 54.791 54.000 -0.082 0.000 0.835 144 D CB 1.205 41.973 40.800 -0.053 0.000 1.204 144 D HN 0.542 nan 8.370 nan 0.000 0.513 145 G N 1.871 110.534 108.800 -0.228 0.000 2.553 145 G HA2 -0.109 3.852 3.960 0.002 0.000 0.242 145 G HA3 -0.109 3.852 3.960 0.002 0.000 0.242 145 G C -0.130 174.727 174.900 -0.072 0.000 1.277 145 G CA -0.208 44.794 45.100 -0.164 0.000 0.910 145 G HN 0.484 nan 8.290 nan 0.000 0.576 146 A N -0.252 122.678 122.820 0.184 0.000 2.301 146 A HA 0.761 5.082 4.320 0.002 0.000 0.312 146 A C 0.194 177.798 177.584 0.034 0.000 1.182 146 A CA 0.184 52.348 52.037 0.212 0.000 0.826 146 A CB 0.929 20.055 19.000 0.209 0.000 1.134 146 A HN 0.781 nan 8.150 nan 0.000 0.501 147 Q N 0.545 120.378 119.800 0.056 0.000 2.315 147 Q HA 0.549 4.890 4.340 0.002 0.000 0.273 147 Q C -1.953 174.111 176.000 0.105 0.000 1.053 147 Q CA -0.765 55.072 55.803 0.057 0.000 0.817 147 Q CB 2.614 31.448 28.738 0.160 0.000 1.326 147 Q HN 0.606 nan 8.270 nan 0.000 0.423 148 L N 2.307 123.563 121.223 0.055 0.000 2.406 148 L HA 0.544 4.885 4.340 0.002 0.000 0.272 148 L C -2.030 174.893 176.870 0.087 0.000 0.980 148 L CA -0.247 54.656 54.840 0.106 0.000 0.831 148 L CB 1.143 43.215 42.059 0.021 0.000 1.253 148 L HN 0.531 nan 8.230 nan 0.000 0.406 149 Y N 4.888 125.263 120.300 0.126 0.000 2.562 149 Y HA 0.795 5.346 4.550 0.001 0.000 0.343 149 Y C -0.170 175.746 175.900 0.027 0.000 1.025 149 Y CA -0.795 57.379 58.100 0.124 0.000 1.082 149 Y CB 2.303 40.811 38.460 0.080 0.000 1.264 149 Y HN 0.468 nan 8.280 nan 0.000 0.478 150 M N 3.594 123.258 119.600 0.106 0.000 2.271 150 M HA 0.488 4.969 4.480 0.002 0.000 0.285 150 M C -2.350 173.842 176.300 -0.179 0.000 1.059 150 M CA -0.601 54.610 55.300 -0.148 0.000 0.940 150 M CB 1.415 33.797 32.600 -0.363 0.000 1.636 150 M HN 0.618 nan 8.290 nan 0.000 0.460 151 I N 4.186 124.433 120.570 -0.538 0.000 2.603 151 I HA 0.519 4.690 4.170 0.002 0.000 0.300 151 I C -0.313 175.490 176.117 -0.524 0.000 1.017 151 I CA -0.150 60.819 61.300 -0.552 0.000 1.098 151 I CB 2.019 39.561 38.000 -0.764 0.000 1.279 151 I HN 0.617 nan 8.210 nan 0.000 0.437 152 D N 4.165 124.426 120.400 -0.233 0.000 2.533 152 D HA 0.490 5.131 4.640 0.002 0.000 0.247 152 D C -2.482 173.817 176.300 -0.002 0.000 1.056 152 D CA -2.223 51.714 54.000 -0.105 0.000 1.054 152 D CB 0.718 41.498 40.800 -0.033 0.000 1.400 152 D HN 0.084 nan 8.370 nan 0.000 0.533 153 P HA -0.170 nan 4.420 nan 0.000 0.219 153 P C 1.083 178.460 177.300 0.129 0.000 1.144 153 P CA 2.046 65.225 63.100 0.133 0.000 0.806 153 P CB 0.065 31.839 31.700 0.123 0.000 0.771 154 S N -3.029 112.725 115.700 0.090 0.000 2.501 154 S HA 0.239 4.710 4.470 0.002 0.000 0.220 154 S C 1.748 176.434 174.600 0.143 0.000 0.997 154 S CA 0.759 59.020 58.200 0.101 0.000 0.919 154 S CB -0.616 62.626 63.200 0.071 0.000 0.778 154 S HN 0.277 nan 8.310 nan 0.000 0.523 155 G N 0.382 109.243 108.800 0.101 0.000 2.238 155 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 155 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 155 G C 0.090 174.982 174.900 -0.014 0.000 0.996 155 G CA -0.200 44.959 45.100 0.099 0.000 0.632 155 G HN 0.633 nan 8.290 nan 0.000 0.503 156 V N 1.352 121.238 119.914 -0.048 0.000 2.814 156 V HA 0.437 4.558 4.120 0.002 0.000 0.307 156 V C 0.886 176.866 176.094 -0.190 0.000 1.089 156 V CA 1.405 63.614 62.300 -0.151 0.000 1.212 156 V CB 1.491 33.257 31.823 -0.095 0.000 0.912 156 V HN 0.869 nan 8.190 nan 0.000 0.497 157 S N 4.243 119.743 115.700 -0.334 0.000 2.547 157 S HA 0.794 5.265 4.470 0.002 0.000 0.281 157 S C -1.436 172.981 174.600 -0.304 0.000 1.118 157 S CA -0.484 57.609 58.200 -0.178 0.000 0.947 157 S CB 1.080 64.245 63.200 -0.058 0.000 1.053 157 S HN 0.555 nan 8.310 nan 0.000 0.482 158 Y N 0.462 120.896 120.300 0.223 0.000 2.638 158 Y HA 0.564 5.115 4.550 0.002 0.000 0.335 158 Y C 0.583 176.343 175.900 -0.233 0.000 1.155 158 Y CA -1.090 57.044 58.100 0.056 0.000 1.046 158 Y CB 2.016 40.464 38.460 -0.020 0.000 1.303 158 Y HN 0.841 nan 8.280 nan 0.000 0.460 159 G N 0.621 109.168 108.800 -0.422 0.000 2.367 159 G HA2 0.569 4.530 3.960 0.002 0.000 0.314 159 G HA3 0.569 4.530 3.960 0.002 0.000 0.314 159 G C -1.972 172.699 174.900 -0.382 0.000 1.130 159 G CA -0.100 44.499 45.100 -0.836 0.000 0.864 159 G HN 0.387 nan 8.290 nan 0.000 0.486 160 Y N -0.926 119.133 120.300 -0.401 0.000 2.669 160 Y HA 0.523 5.074 4.550 0.002 0.000 0.335 160 Y C 0.080 175.787 175.900 -0.323 0.000 1.116 160 Y CA -1.047 56.919 58.100 -0.224 0.000 1.081 160 Y CB 1.788 40.203 38.460 -0.075 0.000 1.297 160 Y HN 0.625 nan 8.280 nan 0.000 0.484 161 W N -0.450 120.940 121.300 0.149 0.000 2.792 161 W HA 0.499 5.160 4.660 0.001 0.000 0.262 161 W C 0.372 176.954 176.519 0.105 0.000 1.212 161 W CA 0.478 57.875 57.345 0.086 0.000 1.433 161 W CB 1.103 30.590 29.460 0.044 0.000 1.004 161 W HN 0.630 nan 8.180 nan 0.000 0.608 162 G N -0.672 108.340 108.800 0.354 0.000 2.742 162 G HA2 0.504 4.465 3.960 0.002 0.000 0.296 162 G HA3 0.504 4.465 3.960 0.002 0.000 0.296 162 G C -2.092 172.936 174.900 0.215 0.000 1.436 162 G CA -0.421 44.822 45.100 0.238 0.000 0.928 162 G HN -0.006 nan 8.290 nan 0.000 0.520 163 C N 0.415 119.767 119.300 0.087 0.000 3.303 163 C HA 0.956 5.417 4.460 0.002 0.000 0.340 163 C C -0.832 174.142 174.990 -0.027 0.000 1.274 163 C CA 0.495 59.486 59.018 -0.045 0.000 1.234 163 C CB 0.740 28.192 27.740 -0.480 0.000 1.532 163 C HN 2.138 nan 8.230 nan 0.000 0.483 164 A N 3.615 126.411 122.820 -0.041 0.000 2.515 164 A HA 0.916 5.237 4.320 0.002 0.000 0.298 164 A C -1.039 176.524 177.584 -0.035 0.000 1.059 164 A CA -0.384 51.643 52.037 -0.016 0.000 0.698 164 A CB 1.241 20.251 19.000 0.016 0.000 1.289 164 A HN 1.841 nan 8.150 nan 0.000 0.404 165 I N -0.900 119.652 120.570 -0.030 0.000 2.686 165 I HA 0.938 5.109 4.170 0.002 0.000 0.295 165 I C 0.193 176.302 176.117 -0.013 0.000 1.114 165 I CA -0.337 60.947 61.300 -0.027 0.000 1.038 165 I CB 1.906 39.881 38.000 -0.043 0.000 1.238 165 I HN 1.754 nan 8.210 nan 0.000 0.420 166 G N 4.026 112.823 108.800 -0.005 0.000 2.331 166 G HA2 -0.130 3.831 3.960 0.002 0.000 0.479 166 G HA3 -0.130 3.831 3.960 0.002 0.000 0.479 166 G C 0.031 174.928 174.900 -0.006 0.000 1.262 166 G CA -0.111 44.987 45.100 -0.004 0.000 1.029 166 G HN 0.877 nan 8.290 nan 0.000 0.487 167 K N -0.396 119.996 120.400 -0.014 0.000 2.071 167 K HA -0.110 4.211 4.320 0.002 0.000 0.217 167 K C 1.796 178.385 176.600 -0.019 0.000 1.054 167 K CA 2.486 58.761 56.287 -0.020 0.000 0.937 167 K CB -0.316 32.162 32.500 -0.038 0.000 0.719 167 K HN 1.208 nan 8.250 nan 0.000 0.454 168 A N 0.551 123.358 122.820 -0.022 0.000 3.215 168 A HA 0.196 4.517 4.320 0.002 0.000 0.320 168 A C 0.860 178.443 177.584 -0.002 0.000 1.084 168 A CA -0.458 51.570 52.037 -0.014 0.000 0.969 168 A CB 0.212 19.197 19.000 -0.024 0.000 1.064 168 A HN 0.273 nan 8.150 nan 0.000 0.513 169 R N -0.070 120.432 120.500 0.004 0.000 2.070 169 R HA -0.211 4.130 4.340 0.002 0.000 0.233 169 R C 1.874 178.187 176.300 0.020 0.000 1.137 169 R CA 2.293 58.399 56.100 0.011 0.000 0.945 169 R CB -0.088 30.221 30.300 0.015 0.000 0.845 169 R HN 0.550 nan 8.270 nan 0.000 0.430 170 Q N 0.165 119.977 119.800 0.020 0.000 2.002 170 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 170 Q C 2.040 178.053 176.000 0.022 0.000 0.988 170 Q CA 2.467 58.284 55.803 0.023 0.000 0.843 170 Q CB -0.516 28.234 28.738 0.019 0.000 0.908 170 Q HN 0.495 nan 8.270 nan 0.000 0.420 171 A N 0.101 122.930 122.820 0.015 0.000 1.948 171 A HA -0.203 4.118 4.320 0.002 0.000 0.220 171 A C 2.199 179.797 177.584 0.023 0.000 1.177 171 A CA 2.122 54.168 52.037 0.015 0.000 0.636 171 A CB -1.063 17.940 19.000 0.005 0.000 0.815 171 A HN 0.449 nan 8.150 nan 0.000 0.449 172 A N -0.631 122.204 122.820 0.025 0.000 1.929 172 A HA -0.091 4.230 4.320 0.002 0.000 0.216 172 A C 2.117 179.729 177.584 0.047 0.000 1.176 172 A CA 1.589 53.647 52.037 0.035 0.000 0.628 172 A CB -0.319 18.700 19.000 0.031 0.000 0.816 172 A HN 0.542 nan 8.150 nan 0.000 0.444 173 K N -0.354 120.074 120.400 0.046 0.000 2.001 173 K HA -0.118 4.203 4.320 0.002 0.000 0.208 173 K C 2.219 178.849 176.600 0.051 0.000 1.048 173 K CA 1.844 58.165 56.287 0.057 0.000 0.932 173 K CB -0.633 31.904 32.500 0.061 0.000 0.715 173 K HN 0.689 nan 8.250 nan 0.000 0.437 174 T N 0.224 114.802 114.554 0.039 0.000 2.869 174 T HA -0.142 4.209 4.350 0.002 0.000 0.270 174 T C 1.573 176.294 174.700 0.035 0.000 1.082 174 T CA 1.141 63.260 62.100 0.033 0.000 1.123 174 T CB -0.096 68.787 68.868 0.025 0.000 0.856 174 T HN 0.100 nan 8.240 nan 0.000 0.499 175 E N 0.670 120.895 120.200 0.042 0.000 2.250 175 E HA 0.240 4.591 4.350 0.002 0.000 0.192 175 E C 2.192 178.825 176.600 0.056 0.000 0.986 175 E CA 0.285 56.713 56.400 0.047 0.000 0.849 175 E CB -0.121 29.610 29.700 0.051 0.000 0.797 175 E HN 0.595 nan 8.360 nan 0.000 0.482 176 I N 1.047 121.654 120.570 0.062 0.000 2.353 176 I HA -0.179 3.992 4.170 0.002 0.000 0.248 176 I C 1.798 177.953 176.117 0.063 0.000 1.119 176 I CA 0.838 62.182 61.300 0.073 0.000 1.417 176 I CB -0.199 37.855 38.000 0.090 0.000 1.078 176 I HN 0.023 nan 8.210 nan 0.000 0.421 177 E N 1.179 121.410 120.200 0.051 0.000 2.333 177 E HA -0.208 4.143 4.350 0.002 0.000 0.198 177 E C 1.826 178.439 176.600 0.022 0.000 1.007 177 E CA 0.788 57.208 56.400 0.033 0.000 0.845 177 E CB -0.049 29.667 29.700 0.027 0.000 0.766 177 E HN 0.479 nan 8.360 nan 0.000 0.507 178 K N 0.287 120.705 120.400 0.030 0.000 2.296 178 K HA 0.023 4.344 4.320 0.002 0.000 0.200 178 K C 0.682 177.297 176.600 0.025 0.000 1.048 178 K CA 0.394 56.697 56.287 0.025 0.000 0.966 178 K CB 0.129 32.649 32.500 0.033 0.000 0.754 178 K HN 0.087 nan 8.250 nan 0.000 0.466 179 L N 1.246 122.489 121.223 0.033 0.000 2.399 179 L HA 0.167 4.508 4.340 0.002 0.000 0.265 179 L C 0.417 177.292 176.870 0.009 0.000 1.089 179 L CA -0.621 54.238 54.840 0.031 0.000 0.802 179 L CB 0.898 42.989 42.059 0.052 0.000 1.180 179 L HN -0.012 nan 8.230 nan 0.000 0.454 180 Q N 2.515 122.313 119.800 -0.004 0.000 2.769 180 Q HA 0.173 4.514 4.340 0.002 0.000 0.375 180 Q C 0.560 176.542 176.000 -0.029 0.000 0.996 180 Q CA -0.397 55.381 55.803 -0.040 0.000 1.042 180 Q CB 1.159 29.869 28.738 -0.047 0.000 1.329 180 Q HN 0.702 nan 8.270 nan 0.000 0.427 181 M N -0.563 119.042 119.600 0.008 0.000 2.116 181 M HA -0.249 4.232 4.480 0.002 0.000 0.255 181 M C 1.577 177.915 176.300 0.062 0.000 1.075 181 M CA 1.839 57.181 55.300 0.069 0.000 1.087 181 M CB -0.824 31.875 32.600 0.165 0.000 1.340 181 M HN 0.106 nan 8.290 nan 0.000 0.402 182 K N 0.222 120.579 120.400 -0.071 0.000 2.189 182 K HA -0.189 4.132 4.320 0.002 0.000 0.207 182 K C 1.565 178.153 176.600 -0.020 0.000 1.046 182 K CA 1.585 57.783 56.287 -0.148 0.000 0.928 182 K CB -0.396 31.808 32.500 -0.492 0.000 0.720 182 K HN 0.561 nan 8.250 nan 0.000 0.458 183 E N -0.405 119.778 120.200 -0.028 0.000 2.473 183 E HA 0.121 4.472 4.350 0.002 0.000 0.204 183 E C 0.717 177.322 176.600 0.008 0.000 0.994 183 E CA 0.138 56.532 56.400 -0.009 0.000 0.945 183 E CB 0.228 29.911 29.700 -0.028 0.000 0.990 183 E HN 0.300 nan 8.360 nan 0.000 0.493 184 M N 1.667 121.279 119.600 0.020 0.000 2.241 184 M HA 0.129 4.610 4.480 0.002 0.000 0.335 184 M C 0.661 176.975 176.300 0.022 0.000 1.122 184 M CA 0.026 55.339 55.300 0.021 0.000 1.164 184 M CB 0.786 33.404 32.600 0.031 0.000 1.459 184 M HN -0.147 nan 8.290 nan 0.000 0.461 185 T N -1.972 112.586 114.554 0.006 0.000 2.922 185 T HA 0.218 4.569 4.350 0.002 0.000 0.285 185 T C 0.930 175.633 174.700 0.005 0.000 1.005 185 T CA -1.078 61.013 62.100 -0.014 0.000 1.061 185 T CB 1.198 70.049 68.868 -0.028 0.000 1.007 185 T HN 0.781 nan 8.240 nan 0.000 0.502 186 c N 1.185 119.770 118.600 -0.027 0.000 2.413 186 c HA -0.018 4.553 4.570 0.002 0.000 0.276 186 c C 2.864 177.083 174.090 0.215 0.000 1.248 186 c CA 0.826 57.187 56.329 0.053 0.000 1.742 186 c CB -1.274 41.167 42.510 -0.115 0.000 2.017 186 c HN 1.074 nan 8.230 nan 0.000 0.481 187 R N 1.532 122.116 120.500 0.140 0.000 2.170 187 R HA -0.106 4.235 4.340 0.002 0.000 0.242 187 R C 1.400 177.776 176.300 0.127 0.000 1.145 187 R CA 1.766 58.008 56.100 0.236 0.000 0.984 187 R CB -0.879 29.480 30.300 0.099 0.000 0.869 187 R HN 0.543 nan 8.270 nan 0.000 0.455 188 D N -0.672 119.762 120.400 0.057 0.000 2.301 188 D HA 0.008 4.649 4.640 0.002 0.000 0.206 188 D C 1.655 177.950 176.300 -0.008 0.000 0.979 188 D CA 0.464 54.456 54.000 -0.013 0.000 0.874 188 D CB 0.170 40.953 40.800 -0.029 0.000 0.968 188 D HN 0.173 nan 8.370 nan 0.000 0.510 189 I N 1.235 121.836 120.570 0.051 0.000 2.394 189 I HA -0.160 4.011 4.170 0.002 0.000 0.251 189 I C 2.512 178.658 176.117 0.048 0.000 1.136 189 I CA 0.549 61.885 61.300 0.060 0.000 1.425 189 I CB -1.143 36.911 38.000 0.090 0.000 1.079 189 I HN -0.117 nan 8.210 nan 0.000 0.425 190 V N 1.739 121.671 119.914 0.031 0.000 2.250 190 V HA -0.353 3.768 4.120 0.002 0.000 0.250 190 V C 2.571 178.658 176.094 -0.011 0.000 1.060 190 V CA 2.036 64.302 62.300 -0.057 0.000 1.030 190 V CB -1.008 30.702 31.823 -0.188 0.000 0.643 190 V HN 0.415 nan 8.190 nan 0.000 0.445 191 K N -0.268 120.111 120.400 -0.034 0.000 2.015 191 K HA -0.245 4.076 4.320 0.002 0.000 0.216 191 K C 2.153 178.857 176.600 0.173 0.000 1.052 191 K CA 1.855 58.142 56.287 -0.001 0.000 0.937 191 K CB -0.397 31.871 32.500 -0.387 0.000 0.719 191 K HN 0.450 nan 8.250 nan 0.000 0.446 192 E N 0.685 120.957 120.200 0.120 0.000 2.204 192 E HA -0.127 4.224 4.350 0.002 0.000 0.195 192 E C 2.184 178.871 176.600 0.144 0.000 0.990 192 E CA 0.721 57.223 56.400 0.169 0.000 0.821 192 E CB -0.288 29.481 29.700 0.114 0.000 0.750 192 E HN 0.105 nan 8.360 nan 0.000 0.477 193 V N 1.427 121.411 119.914 0.115 0.000 2.270 193 V HA -0.203 3.918 4.120 0.002 0.000 0.245 193 V C 2.395 178.577 176.094 0.147 0.000 1.043 193 V CA 1.776 64.144 62.300 0.115 0.000 1.014 193 V CB -0.788 31.088 31.823 0.089 0.000 0.645 193 V HN 0.257 nan 8.190 nan 0.000 0.447 194 A N -0.443 122.472 122.820 0.159 0.000 2.019 194 A HA -0.253 4.068 4.320 0.002 0.000 0.219 194 A C 2.286 180.036 177.584 0.276 0.000 1.164 194 A CA 2.139 54.321 52.037 0.241 0.000 0.644 194 A CB -0.429 18.682 19.000 0.186 0.000 0.805 194 A HN 0.561 nan 8.150 nan 0.000 0.449 195 K N -0.040 120.471 120.400 0.186 0.000 1.984 195 K HA -0.045 4.276 4.320 0.002 0.000 0.209 195 K C 1.721 178.416 176.600 0.158 0.000 1.046 195 K CA 1.614 57.973 56.287 0.119 0.000 0.934 195 K CB -0.343 32.230 32.500 0.122 0.000 0.717 195 K HN 0.435 nan 8.250 nan 0.000 0.438 196 I N 1.640 122.295 120.570 0.142 0.000 2.530 196 I HA -0.275 3.896 4.170 0.002 0.000 0.257 196 I C 1.992 178.181 176.117 0.121 0.000 1.179 196 I CA 0.500 61.870 61.300 0.116 0.000 1.440 196 I CB -0.244 37.814 38.000 0.098 0.000 1.087 196 I HN 0.272 nan 8.210 nan 0.000 0.440 197 I N 0.075 120.744 120.570 0.165 0.000 2.193 197 I HA -0.258 3.913 4.170 0.002 0.000 0.240 197 I C 2.546 178.711 176.117 0.080 0.000 1.084 197 I CA 1.884 63.242 61.300 0.095 0.000 1.365 197 I CB -1.345 36.715 38.000 0.100 0.000 1.064 197 I HN 0.162 nan 8.210 nan 0.000 0.410 198 Y N 1.134 121.475 120.300 0.068 0.000 2.165 198 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 198 Y C 2.599 178.556 175.900 0.094 0.000 1.155 198 Y CA 1.114 59.284 58.100 0.117 0.000 1.164 198 Y CB -0.847 37.691 38.460 0.130 0.000 0.978 198 Y HN 0.086 nan 8.280 nan 0.000 0.513 199 I N -1.020 119.678 120.570 0.213 0.000 2.069 199 I HA -0.340 3.831 4.170 0.002 0.000 0.237 199 I C 2.233 178.397 176.117 0.079 0.000 1.053 199 I CA 1.608 62.980 61.300 0.120 0.000 1.311 199 I CB -0.891 37.157 38.000 0.081 0.000 1.030 199 I HN -0.005 nan 8.210 nan 0.000 0.398 200 V N 0.246 120.192 119.914 0.053 0.000 2.392 200 V HA -0.266 3.855 4.120 0.002 0.000 0.249 200 V C 1.511 177.586 176.094 -0.032 0.000 1.059 200 V CA 1.221 63.525 62.300 0.008 0.000 1.051 200 V CB -1.041 30.783 31.823 0.001 0.000 0.658 200 V HN 0.466 nan 8.190 nan 0.000 0.455 201 H N 2.032 121.006 119.070 -0.160 0.000 3.034 201 H HA -0.057 4.500 4.556 0.002 0.000 0.324 201 H C -0.146 175.101 175.328 -0.136 0.000 1.015 201 H CA 0.291 56.179 56.048 -0.266 0.000 1.429 201 H CB 0.345 29.762 29.762 -0.575 0.000 1.429 201 H HN 0.326 nan 8.280 nan 0.000 0.585 202 D N 3.831 123.789 120.400 -0.736 0.000 2.393 202 D HA 0.029 4.670 4.640 0.002 0.000 0.232 202 D C 1.156 177.096 176.300 -0.601 0.000 1.192 202 D CA 0.596 54.299 54.000 -0.494 0.000 0.882 202 D CB 0.580 41.199 40.800 -0.302 0.000 1.038 202 D HN 0.908 nan 8.370 nan 0.000 0.499 203 E N 3.240 123.291 120.200 -0.248 0.000 2.130 203 E HA -0.164 4.187 4.350 0.002 0.000 0.196 203 E C 1.779 178.371 176.600 -0.014 0.000 0.998 203 E CA 1.603 58.007 56.400 0.006 0.000 0.806 203 E CB -0.486 29.276 29.700 0.102 0.000 0.738 203 E HN 0.450 nan 8.360 nan 0.000 0.459 204 V N 1.111 120.992 119.914 -0.055 0.000 2.275 204 V HA 0.010 4.131 4.120 0.002 0.000 0.215 204 V C 2.872 178.942 176.094 -0.039 0.000 1.008 204 V CA 2.699 64.980 62.300 -0.032 0.000 1.036 204 V CB -1.160 30.642 31.823 -0.034 0.000 0.663 204 V HN 0.754 nan 8.190 nan 0.000 0.468 205 K N 0.320 120.687 120.400 -0.056 0.000 1.986 205 K HA -0.278 4.043 4.320 0.002 0.000 0.230 205 K C 0.913 177.491 176.600 -0.037 0.000 1.048 205 K CA 2.400 58.660 56.287 -0.046 0.000 1.008 205 K CB -1.704 30.761 32.500 -0.058 0.000 0.737 205 K HN 0.735 nan 8.250 nan 0.000 0.447 206 D N 0.946 121.301 120.400 -0.076 0.000 2.401 206 D HA 0.439 5.080 4.640 0.002 0.000 0.254 206 D C 1.041 177.384 176.300 0.071 0.000 1.192 206 D CA 0.740 54.727 54.000 -0.022 0.000 0.885 206 D CB 1.085 41.840 40.800 -0.075 0.000 1.147 206 D HN 0.702 nan 8.370 nan 0.000 0.478 207 K N 1.880 122.345 120.400 0.108 0.000 3.040 207 K HA 0.555 4.876 4.320 0.002 0.000 0.353 207 K C 0.920 177.668 176.600 0.247 0.000 1.045 207 K CA 0.365 56.735 56.287 0.139 0.000 1.127 207 K CB -0.684 31.869 32.500 0.089 0.000 1.003 207 K HN 0.608 nan 8.250 nan 0.000 0.438 208 A N -0.665 122.253 122.820 0.164 0.000 2.429 208 A HA 0.598 4.919 4.320 0.002 0.000 0.242 208 A C 0.179 177.883 177.584 0.200 0.000 1.088 208 A CA 0.650 52.760 52.037 0.122 0.000 0.784 208 A CB -0.557 18.452 19.000 0.014 0.000 1.038 208 A HN 1.640 nan 8.150 nan 0.000 0.501 209 F N -2.015 117.875 119.950 -0.101 0.000 2.779 209 F HA 0.764 5.292 4.527 0.002 0.000 0.316 209 F C -0.906 174.809 175.800 -0.142 0.000 1.164 209 F CA -0.860 57.062 58.000 -0.129 0.000 0.924 209 F CB 1.233 40.102 39.000 -0.218 0.000 1.348 209 F HN 0.692 nan 8.300 nan 0.000 0.467 210 E N 1.169 121.422 120.200 0.088 0.000 2.299 210 E HA 0.612 4.963 4.350 0.002 0.000 0.265 210 E C -2.229 174.460 176.600 0.148 0.000 0.911 210 E CA -1.102 55.291 56.400 -0.012 0.000 0.789 210 E CB 2.586 32.290 29.700 0.007 0.000 1.246 210 E HN 0.785 nan 8.360 nan 0.000 0.427 211 L N 2.595 123.858 121.223 0.066 0.000 2.313 211 L HA 0.414 4.755 4.340 0.002 0.000 0.283 211 L C -1.015 175.881 176.870 0.043 0.000 1.013 211 L CA -0.161 54.745 54.840 0.110 0.000 0.816 211 L CB 1.518 43.670 42.059 0.156 0.000 1.236 211 L HN 0.541 nan 8.230 nan 0.000 0.419 212 E N 5.479 125.698 120.200 0.033 0.000 2.158 212 E HA 0.554 4.905 4.350 0.002 0.000 0.271 212 E C -1.452 175.152 176.600 0.008 0.000 0.911 212 E CA -0.546 55.852 56.400 -0.002 0.000 0.767 212 E CB 1.742 31.427 29.700 -0.026 0.000 1.120 212 E HN 0.533 nan 8.360 nan 0.000 0.405 213 L N 1.848 123.054 121.223 -0.027 0.000 2.385 213 L HA 0.456 4.797 4.340 0.002 0.000 0.273 213 L C -0.273 176.564 176.870 -0.055 0.000 0.990 213 L CA -0.686 54.123 54.840 -0.052 0.000 0.821 213 L CB 2.111 44.071 42.059 -0.165 0.000 1.279 213 L HN 0.362 nan 8.230 nan 0.000 0.412 214 S N 0.997 116.729 115.700 0.055 0.000 2.549 214 S HA 0.538 5.009 4.470 0.002 0.000 0.297 214 S C -1.347 173.271 174.600 0.031 0.000 1.115 214 S CA -0.508 57.740 58.200 0.080 0.000 1.059 214 S CB 1.377 64.839 63.200 0.437 0.000 1.046 214 S HN 0.473 nan 8.310 nan 0.000 0.506 215 W N 1.730 122.823 121.300 -0.345 0.000 2.666 215 W HA 0.695 5.356 4.660 0.001 0.000 0.334 215 W C -1.024 175.260 176.519 -0.391 0.000 1.051 215 W CA -0.743 56.425 57.345 -0.295 0.000 1.224 215 W CB 1.637 30.984 29.460 -0.188 0.000 1.405 215 W HN 0.429 nan 8.180 nan 0.000 0.513 216 V N 4.226 124.120 119.914 -0.034 0.000 2.914 216 V HA 0.573 4.694 4.120 0.002 0.000 0.259 216 V C -0.519 175.492 176.094 -0.138 0.000 1.631 216 V CA 0.449 62.714 62.300 -0.060 0.000 0.886 216 V CB 0.651 32.542 31.823 0.115 0.000 1.173 216 V HN 0.869 nan 8.190 nan 0.000 0.476 217 G N 4.014 112.670 108.800 -0.240 0.000 2.323 217 G HA2 0.281 4.242 3.960 0.002 0.000 0.291 217 G HA3 0.281 4.242 3.960 0.002 0.000 0.291 217 G C 0.068 174.624 174.900 -0.573 0.000 1.278 217 G CA 0.215 44.969 45.100 -0.577 0.000 0.860 217 G HN 0.632 nan 8.290 nan 0.000 0.504 218 E N -0.880 118.783 120.200 -0.896 0.000 2.209 218 E HA -0.138 4.213 4.350 0.002 0.000 0.196 218 E C 2.386 178.811 176.600 -0.291 0.000 0.993 218 E CA 1.207 57.384 56.400 -0.371 0.000 0.819 218 E CB 0.024 29.542 29.700 -0.303 0.000 0.745 218 E HN 0.300 nan 8.360 nan 0.000 0.477 219 L N 0.681 121.644 121.223 -0.434 0.000 2.291 219 L HA -0.075 4.266 4.340 0.002 0.000 0.214 219 L C 2.102 178.714 176.870 -0.429 0.000 1.120 219 L CA 2.060 56.636 54.840 -0.440 0.000 0.799 219 L CB -0.431 41.241 42.059 -0.646 0.000 0.925 219 L HN 0.113 nan 8.230 nan 0.000 0.446 220 T N -5.042 109.258 114.554 -0.424 0.000 3.054 220 T HA 0.175 4.526 4.350 0.002 0.000 0.255 220 T C 0.723 175.360 174.700 -0.106 0.000 1.035 220 T CA 0.203 62.133 62.100 -0.283 0.000 0.941 220 T CB -0.189 68.504 68.868 -0.291 0.000 1.026 220 T HN 0.349 nan 8.240 nan 0.000 0.533 221 N N 0.999 119.653 118.700 -0.076 0.000 2.869 221 N HA -0.176 4.565 4.740 0.002 0.000 0.249 221 N C 1.117 176.670 175.510 0.072 0.000 1.104 221 N CA 1.008 54.063 53.050 0.008 0.000 0.760 221 N CB -1.670 36.819 38.487 0.003 0.000 1.108 221 N HN 0.926 nan 8.380 nan 0.000 0.555 222 G N -1.881 106.993 108.800 0.123 0.000 2.253 222 G HA2 -0.286 3.675 3.960 0.002 0.000 0.251 222 G HA3 -0.286 3.675 3.960 0.002 0.000 0.251 222 G C 0.265 175.270 174.900 0.174 0.000 0.998 222 G CA 1.290 46.506 45.100 0.193 0.000 0.621 222 G HN 0.993 nan 8.290 nan 0.000 0.524 223 R N 0.916 121.489 120.500 0.122 0.000 2.265 223 R HA 0.596 4.937 4.340 0.002 0.000 0.314 223 R C 0.254 176.655 176.300 0.168 0.000 1.053 223 R CA 0.137 56.327 56.100 0.150 0.000 0.931 223 R CB 0.014 30.381 30.300 0.112 0.000 1.024 223 R HN 0.725 nan 8.270 nan 0.000 0.457 224 H N 2.353 121.501 119.070 0.130 0.000 2.955 224 H HA 0.173 4.730 4.556 0.002 0.000 0.290 224 H C -0.795 174.629 175.328 0.161 0.000 1.047 224 H CA 0.709 56.848 56.048 0.151 0.000 1.484 224 H CB 0.243 30.095 29.762 0.151 0.000 1.501 224 H HN 0.805 nan 8.280 nan 0.000 0.521 225 E N 4.061 124.290 120.200 0.048 0.000 2.378 225 E HA 0.308 4.659 4.350 0.002 0.000 0.265 225 E C -0.171 176.494 176.600 0.108 0.000 0.932 225 E CA -1.156 55.335 56.400 0.151 0.000 0.795 225 E CB 2.512 32.319 29.700 0.179 0.000 1.296 225 E HN 0.522 nan 8.360 nan 0.000 0.438 226 I N 1.244 121.885 120.570 0.118 0.000 2.720 226 I HA 0.108 4.279 4.170 0.002 0.000 0.287 226 I C -0.523 175.570 176.117 -0.040 0.000 1.090 226 I CA -0.585 60.736 61.300 0.036 0.000 1.384 226 I CB 0.840 38.857 38.000 0.028 0.000 1.420 226 I HN 0.184 nan 8.210 nan 0.000 0.575 227 V N 8.059 127.806 119.914 -0.278 0.000 2.555 227 V HA 0.152 4.273 4.120 0.002 0.000 0.286 227 V C -2.037 173.889 176.094 -0.281 0.000 1.044 227 V CA -1.163 60.749 62.300 -0.647 0.000 1.026 227 V CB 0.465 31.772 31.823 -0.860 0.000 0.981 227 V HN 0.689 nan 8.190 nan 0.000 0.480 228 P HA 0.007 nan 4.420 nan 0.000 0.262 228 P C 0.836 178.095 177.300 -0.068 0.000 1.182 228 P CA 0.067 63.146 63.100 -0.034 0.000 0.761 228 P CB 0.444 32.176 31.700 0.054 0.000 0.795 229 K N 3.663 124.038 120.400 -0.041 0.000 2.107 229 K HA -0.299 4.022 4.320 0.002 0.000 0.211 229 K C 0.953 177.530 176.600 -0.039 0.000 1.049 229 K CA 2.102 58.365 56.287 -0.040 0.000 0.927 229 K CB -0.256 32.232 32.500 -0.021 0.000 0.714 229 K HN 0.451 nan 8.250 nan 0.000 0.452 230 D N 0.859 121.245 120.400 -0.023 0.000 2.092 230 D HA -0.208 4.433 4.640 0.002 0.000 0.193 230 D C 2.019 178.301 176.300 -0.029 0.000 0.994 230 D CA 1.360 55.350 54.000 -0.016 0.000 0.828 230 D CB -0.236 40.566 40.800 0.003 0.000 0.963 230 D HN 0.279 nan 8.370 nan 0.000 0.450 231 I N 1.069 121.611 120.570 -0.047 0.000 2.315 231 I HA -0.181 3.990 4.170 0.002 0.000 0.248 231 I C 2.628 178.681 176.117 -0.106 0.000 1.117 231 I CA 0.716 61.969 61.300 -0.078 0.000 1.404 231 I CB -0.994 36.925 38.000 -0.136 0.000 1.071 231 I HN 0.018 nan 8.210 nan 0.000 0.419 232 R N 1.594 122.022 120.500 -0.120 0.000 2.080 232 R HA -0.194 4.147 4.340 0.002 0.000 0.236 232 R C 2.171 178.444 176.300 -0.045 0.000 1.137 232 R CA 1.890 57.933 56.100 -0.095 0.000 0.943 232 R CB -0.135 30.112 30.300 -0.088 0.000 0.846 232 R HN 0.403 nan 8.270 nan 0.000 0.431 233 E N 0.306 120.484 120.200 -0.037 0.000 2.038 233 E HA -0.269 4.082 4.350 0.002 0.000 0.195 233 E C 2.029 178.618 176.600 -0.018 0.000 1.000 233 E CA 1.534 57.920 56.400 -0.023 0.000 0.803 233 E CB -0.246 29.441 29.700 -0.021 0.000 0.750 233 E HN 0.515 nan 8.360 nan 0.000 0.448 234 E N 0.754 120.942 120.200 -0.019 0.000 2.070 234 E HA -0.248 4.103 4.350 0.002 0.000 0.197 234 E C 2.041 178.648 176.600 0.013 0.000 1.004 234 E CA 1.223 57.619 56.400 -0.008 0.000 0.805 234 E CB -0.096 29.592 29.700 -0.020 0.000 0.744 234 E HN 0.236 nan 8.360 nan 0.000 0.451 235 A N 0.652 123.470 122.820 -0.003 0.000 2.015 235 A HA -0.158 4.163 4.320 0.002 0.000 0.219 235 A C 1.853 179.455 177.584 0.030 0.000 1.163 235 A CA 1.238 53.295 52.037 0.033 0.000 0.646 235 A CB -0.277 18.718 19.000 -0.008 0.000 0.806 235 A HN 0.313 nan 8.150 nan 0.000 0.448 236 E N -0.446 119.748 120.200 -0.011 0.000 2.051 236 E HA -0.142 4.209 4.350 0.002 0.000 0.189 236 E C 2.023 178.523 176.600 -0.167 0.000 0.979 236 E CA 1.081 57.435 56.400 -0.076 0.000 0.803 236 E CB -0.102 29.600 29.700 0.002 0.000 0.761 236 E HN 0.613 nan 8.360 nan 0.000 0.451 237 K N 0.455 120.813 120.400 -0.070 0.000 2.009 237 K HA -0.229 4.092 4.320 0.002 0.000 0.210 237 K C 2.233 178.792 176.600 -0.069 0.000 1.049 237 K CA 1.460 57.708 56.287 -0.064 0.000 0.929 237 K CB -0.296 32.195 32.500 -0.015 0.000 0.714 237 K HN 0.074 nan 8.250 nan 0.000 0.440 238 Y N 0.769 120.995 120.300 -0.123 0.000 2.151 238 Y HA -0.271 4.281 4.550 0.002 0.000 0.284 238 Y C 1.865 177.671 175.900 -0.157 0.000 1.166 238 Y CA 1.685 59.720 58.100 -0.109 0.000 1.163 238 Y CB -0.511 37.902 38.460 -0.077 0.000 0.974 238 Y HN 0.173 nan 8.280 nan 0.000 0.511 239 A N 0.284 122.912 122.820 -0.321 0.000 1.898 239 A HA -0.152 4.169 4.320 0.002 0.000 0.216 239 A C 2.231 179.462 177.584 -0.589 0.000 1.181 239 A CA 1.829 53.548 52.037 -0.531 0.000 0.620 239 A CB -0.516 18.079 19.000 -0.674 0.000 0.819 239 A HN 0.521 nan 8.150 nan 0.000 0.442 240 K N -0.227 119.830 120.400 -0.571 0.000 2.025 240 K HA -0.140 4.181 4.320 0.002 0.000 0.207 240 K C 2.012 178.488 176.600 -0.206 0.000 1.049 240 K CA 1.612 57.695 56.287 -0.339 0.000 0.933 240 K CB -0.211 32.157 32.500 -0.220 0.000 0.714 240 K HN 0.603 nan 8.250 nan 0.000 0.438 241 E N 0.687 120.764 120.200 -0.205 0.000 2.051 241 E HA -0.166 4.185 4.350 0.002 0.000 0.192 241 E C 2.117 178.604 176.600 -0.188 0.000 0.991 241 E CA 1.628 57.936 56.400 -0.154 0.000 0.799 241 E CB -0.099 29.531 29.700 -0.117 0.000 0.748 241 E HN 0.320 nan 8.360 nan 0.000 0.449 242 S N 0.997 116.503 115.700 -0.324 0.000 2.442 242 S HA -0.139 4.332 4.470 0.002 0.000 0.236 242 S C 1.991 176.482 174.600 -0.183 0.000 1.007 242 S CA 0.612 58.622 58.200 -0.318 0.000 0.965 242 S CB -0.175 62.684 63.200 -0.570 0.000 0.773 242 S HN 0.130 nan 8.310 nan 0.000 0.504 243 L N 1.412 122.542 121.223 -0.155 0.000 2.056 243 L HA 0.183 4.524 4.340 0.002 0.000 0.207 243 L C 0.980 177.830 176.870 -0.034 0.000 1.078 243 L CA 1.482 56.286 54.840 -0.059 0.000 0.749 243 L CB -0.585 41.468 42.059 -0.010 0.000 0.901 243 L HN 0.155 nan 8.230 nan 0.000 0.433 244 K N 1.408 121.780 120.400 -0.047 0.000 2.715 244 K HA 0.383 4.704 4.320 0.002 0.000 0.248 244 K C 0.099 176.680 176.600 -0.031 0.000 1.276 244 K CA 0.513 56.783 56.287 -0.028 0.000 1.209 244 K CB -0.649 31.833 32.500 -0.029 0.000 1.509 244 K HN 0.470 nan 8.250 nan 0.000 0.261 245 E N 0.000 120.184 120.200 -0.026 0.000 2.725 245 E HA 0.000 4.351 4.350 0.002 0.000 0.291 245 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 245 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440