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 2xmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTX XXGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.092 55.300 -0.347 0.000 0.988 1 M CB 0.000 32.367 32.600 -0.387 0.000 1.302 2 E N -0.781 119.395 120.200 -0.040 0.000 4.252 2 E HA -0.207 4.141 4.350 -0.003 0.000 0.153 2 E C -0.003 176.534 176.600 -0.106 0.000 0.999 2 E CA 1.447 57.811 56.400 -0.060 0.000 2.672 2 E CB -1.398 28.268 29.700 -0.057 0.000 1.576 2 E HN 0.792 nan 8.360 nan 0.000 0.598 3 N N 0.138 118.724 118.700 -0.189 0.000 2.449 3 N HA 0.085 4.823 4.740 -0.003 0.000 0.191 3 N C -0.225 174.885 175.510 -0.666 0.000 1.161 3 N CA 0.667 53.467 53.050 -0.417 0.000 0.863 3 N CB 0.250 38.411 38.487 -0.543 0.000 0.980 3 N HN 0.017 nan 8.380 nan 0.000 0.458 4 F N 0.554 120.436 119.950 -0.113 0.000 2.532 4 F HA 0.290 4.815 4.527 -0.003 0.000 0.321 4 F C 0.142 175.886 175.800 -0.094 0.000 1.089 4 F CA -1.139 56.797 58.000 -0.105 0.000 0.926 4 F CB 1.880 40.799 39.000 -0.135 0.000 1.168 4 F HN -0.224 nan 8.300 nan 0.000 0.459 5 Q N 3.532 123.401 119.800 0.115 0.000 2.347 5 Q HA 0.332 4.669 4.340 -0.003 0.000 0.265 5 Q C -1.334 174.702 176.000 0.061 0.000 1.024 5 Q CA -0.686 55.143 55.803 0.044 0.000 0.731 5 Q CB 1.203 29.945 28.738 0.006 0.000 1.245 5 Q HN 0.533 nan 8.270 nan 0.000 0.472 6 K N 1.974 122.400 120.400 0.043 0.000 2.382 6 K HA 0.157 4.475 4.320 -0.003 0.000 0.275 6 K C 0.496 177.155 176.600 0.098 0.000 1.009 6 K CA 0.434 56.767 56.287 0.076 0.000 0.970 6 K CB 1.234 33.746 32.500 0.020 0.000 0.934 6 K HN 0.563 nan 8.250 nan 0.000 0.479 7 V N 1.055 121.040 119.914 0.120 0.000 3.371 7 V HA 0.147 4.265 4.120 -0.003 0.000 0.246 7 V C -0.676 175.469 176.094 0.086 0.000 1.303 7 V CA 0.736 63.078 62.300 0.070 0.000 1.156 7 V CB 0.064 31.891 31.823 0.007 0.000 0.929 7 V HN 0.990 nan 8.190 nan 0.000 0.459 8 E N -0.205 120.068 120.200 0.120 0.000 2.398 8 E HA 0.313 4.661 4.350 -0.003 0.000 0.280 8 E C -1.296 175.275 176.600 -0.048 0.000 1.122 8 E CA -0.867 55.573 56.400 0.066 0.000 0.873 8 E CB 0.834 30.550 29.700 0.027 0.000 1.294 8 E HN 0.146 nan 8.360 nan 0.000 0.435 9 K N 1.914 122.174 120.400 -0.233 0.000 2.297 9 K HA 0.319 4.637 4.320 -0.003 0.000 0.286 9 K C 0.473 176.958 176.600 -0.191 0.000 1.053 9 K CA -0.334 55.664 56.287 -0.482 0.000 0.940 9 K CB 0.522 32.715 32.500 -0.511 0.000 1.019 9 K HN 0.694 nan 8.250 nan 0.000 0.475 10 I N 0.226 120.718 120.570 -0.131 0.000 4.154 10 I HA 0.417 4.584 4.170 -0.003 0.000 0.334 10 I C 0.250 176.344 176.117 -0.038 0.000 1.371 10 I CA -0.485 60.799 61.300 -0.026 0.000 1.110 10 I CB 0.870 38.913 38.000 0.071 0.000 1.085 10 I HN 0.601 nan 8.210 nan 0.000 0.398 11 G N 1.287 110.046 108.800 -0.068 0.000 2.443 11 G HA2 0.238 4.195 3.960 -0.003 0.000 0.303 11 G HA3 0.238 4.195 3.960 -0.003 0.000 0.303 11 G C -1.685 173.208 174.900 -0.012 0.000 1.613 11 G CA -0.612 44.465 45.100 -0.038 0.000 0.879 11 G HN 0.138 nan 8.290 nan 0.000 0.632 12 E N 0.876 121.073 120.200 -0.005 0.000 2.731 12 E HA 0.474 4.822 4.350 -0.003 0.000 0.220 12 E C 1.137 177.776 176.600 0.065 0.000 1.087 12 E CA 0.061 56.493 56.400 0.054 0.000 1.020 12 E CB 0.772 30.430 29.700 -0.069 0.000 1.339 12 E HN 0.802 nan 8.360 nan 0.000 0.444 13 G N 0.247 109.110 108.800 0.104 0.000 2.785 13 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.256 13 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.256 13 G C 0.921 175.874 174.900 0.088 0.000 1.248 13 G CA -0.194 44.956 45.100 0.084 0.000 0.914 13 G HN 0.371 nan 8.290 nan 0.000 0.580 14 T N -0.564 114.002 114.554 0.020 0.000 3.023 14 T HA -0.028 4.320 4.350 -0.003 0.000 0.266 14 T C 1.680 176.230 174.700 -0.251 0.000 1.093 14 T CA 1.361 63.379 62.100 -0.138 0.000 1.129 14 T CB -0.183 68.526 68.868 -0.266 0.000 0.899 14 T HN 0.452 nan 8.240 nan 0.000 0.491 15 Y N 0.502 120.828 120.300 0.043 0.000 2.522 15 Y HA 0.472 5.020 4.550 -0.003 0.000 0.277 15 Y C 1.613 177.419 175.900 -0.157 0.000 1.104 15 Y CA 0.006 58.068 58.100 -0.062 0.000 1.260 15 Y CB 0.450 38.878 38.460 -0.054 0.000 1.151 15 Y HN 0.261 nan 8.280 nan 0.000 0.539 16 G N -1.039 107.778 108.800 0.029 0.000 2.650 16 G HA2 0.471 4.429 3.960 -0.003 0.000 0.310 16 G HA3 0.471 4.429 3.960 -0.003 0.000 0.310 16 G C -1.605 173.279 174.900 -0.026 0.000 1.270 16 G CA -0.556 44.391 45.100 -0.255 0.000 0.810 16 G HN -0.183 nan 8.290 nan 0.000 0.493 17 V N -0.552 119.339 119.914 -0.039 0.000 2.904 17 V HA 0.644 4.762 4.120 -0.003 0.000 0.305 17 V C -0.005 176.223 176.094 0.223 0.000 1.067 17 V CA -0.692 61.744 62.300 0.226 0.000 1.044 17 V CB 1.382 33.435 31.823 0.384 0.000 1.050 17 V HN 0.544 nan 8.190 nan 0.000 0.475 18 V N 2.886 122.898 119.914 0.163 0.000 2.443 18 V HA 0.438 4.556 4.120 -0.003 0.000 0.293 18 V C -1.063 175.090 176.094 0.098 0.000 1.021 18 V CA -0.520 61.886 62.300 0.177 0.000 0.848 18 V CB 0.966 32.858 31.823 0.114 0.000 0.998 18 V HN 0.750 nan 8.190 nan 0.000 0.424 19 Y N 2.585 122.942 120.300 0.095 0.000 2.387 19 Y HA 0.455 5.003 4.550 -0.003 0.000 0.336 19 Y C 0.549 176.500 175.900 0.085 0.000 1.067 19 Y CA -0.654 57.495 58.100 0.081 0.000 1.114 19 Y CB 1.727 40.224 38.460 0.062 0.000 1.208 19 Y HN 0.486 nan 8.280 nan 0.000 0.458 20 K N 2.347 122.859 120.400 0.185 0.000 2.368 20 K HA 0.648 4.966 4.320 -0.003 0.000 0.282 20 K C -1.071 175.563 176.600 0.056 0.000 1.035 20 K CA -0.084 56.235 56.287 0.054 0.000 0.973 20 K CB 0.309 32.745 32.500 -0.106 0.000 0.957 20 K HN 0.794 nan 8.250 nan 0.000 0.474 21 A N 4.233 127.058 122.820 0.007 0.000 2.572 21 A HA 0.503 4.821 4.320 -0.003 0.000 0.295 21 A C -1.410 176.220 177.584 0.076 0.000 1.072 21 A CA -0.866 51.216 52.037 0.076 0.000 0.691 21 A CB 1.543 20.601 19.000 0.098 0.000 1.291 21 A HN 0.810 nan 8.150 nan 0.000 0.404 22 R N 1.544 122.109 120.500 0.108 0.000 2.360 22 R HA 0.302 4.640 4.340 -0.003 0.000 0.318 22 R C -0.581 175.760 176.300 0.068 0.000 0.950 22 R CA -0.553 55.585 56.100 0.064 0.000 0.837 22 R CB 0.747 31.047 30.300 0.001 0.000 1.165 22 R HN 0.794 nan 8.270 nan 0.000 0.458 23 N N 3.073 121.805 118.700 0.053 0.000 2.468 23 N HA -0.048 4.689 4.740 -0.003 0.000 0.265 23 N C 0.052 175.427 175.510 -0.225 0.000 1.199 23 N CA 0.549 53.463 53.050 -0.227 0.000 0.928 23 N CB 1.268 39.678 38.487 -0.127 0.000 1.059 23 N HN 0.635 nan 8.380 nan 0.000 0.467 24 K N 3.126 123.332 120.400 -0.323 0.000 2.361 24 K HA 0.052 4.370 4.320 -0.003 0.000 0.194 24 K C 1.318 177.821 176.600 -0.161 0.000 1.032 24 K CA -0.137 56.032 56.287 -0.197 0.000 1.048 24 K CB 0.223 32.607 32.500 -0.195 0.000 0.842 24 K HN 0.469 nan 8.250 nan 0.000 0.526 25 L N 0.750 121.861 121.223 -0.187 0.000 2.038 25 L HA -0.061 4.277 4.340 -0.003 0.000 0.205 25 L C 2.136 178.948 176.870 -0.097 0.000 1.151 25 L CA 2.306 57.071 54.840 -0.125 0.000 0.799 25 L CB -1.023 40.964 42.059 -0.120 0.000 0.926 25 L HN 0.276 nan 8.230 nan 0.000 0.457 26 T N -1.953 112.547 114.554 -0.091 0.000 2.969 26 T HA -0.028 4.319 4.350 -0.003 0.000 0.271 26 T C 1.462 176.141 174.700 -0.035 0.000 1.127 26 T CA 0.940 63.010 62.100 -0.050 0.000 1.102 26 T CB -1.199 67.652 68.868 -0.029 0.000 0.855 26 T HN 0.952 nan 8.240 nan 0.000 0.536 27 G N 0.592 109.364 108.800 -0.047 0.000 2.166 27 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 27 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 27 G C -0.138 174.758 174.900 -0.005 0.000 0.986 27 G CA 0.363 45.446 45.100 -0.029 0.000 0.683 27 G HN 0.844 nan 8.290 nan 0.000 0.527 28 E N 0.286 120.493 120.200 0.011 0.000 2.331 28 E HA 0.514 4.862 4.350 -0.003 0.000 0.272 28 E C 0.764 177.392 176.600 0.047 0.000 1.036 28 E CA -0.056 56.368 56.400 0.041 0.000 0.864 28 E CB 1.334 31.073 29.700 0.065 0.000 1.035 28 E HN 1.011 nan 8.360 nan 0.000 0.408 29 V N 3.183 123.109 119.914 0.021 0.000 2.509 29 V HA 0.766 4.884 4.120 -0.003 0.000 0.284 29 V C -0.013 176.094 176.094 0.022 0.000 1.047 29 V CA -0.421 61.848 62.300 -0.052 0.000 0.952 29 V CB 0.940 32.628 31.823 -0.224 0.000 0.988 29 V HN 0.522 nan 8.190 nan 0.000 0.469 30 V N 1.436 121.375 119.914 0.042 0.000 3.130 30 V HA 1.014 5.132 4.120 -0.003 0.000 0.310 30 V C 0.080 176.286 176.094 0.186 0.000 1.158 30 V CA -0.580 61.817 62.300 0.161 0.000 1.029 30 V CB 1.536 33.445 31.823 0.144 0.000 1.057 30 V HN 1.707 nan 8.190 nan 0.000 0.436 31 A N 2.794 125.796 122.820 0.303 0.000 2.252 31 A HA 0.761 5.079 4.320 -0.003 0.000 0.309 31 A C -0.560 177.165 177.584 0.234 0.000 1.285 31 A CA -0.500 51.723 52.037 0.310 0.000 0.900 31 A CB 0.394 19.587 19.000 0.321 0.000 1.157 31 A HN 1.028 nan 8.150 nan 0.000 0.536 32 L N 3.163 124.485 121.223 0.165 0.000 2.280 32 L HA 0.402 4.740 4.340 -0.003 0.000 0.287 32 L C -0.039 176.958 176.870 0.211 0.000 1.023 32 L CA -0.363 54.524 54.840 0.078 0.000 0.819 32 L CB 1.294 43.321 42.059 -0.054 0.000 1.212 32 L HN 0.751 nan 8.230 nan 0.000 0.420 33 K N 5.782 126.315 120.400 0.221 0.000 2.316 33 K HA 0.301 4.619 4.320 -0.003 0.000 0.267 33 K C -0.677 175.990 176.600 0.112 0.000 1.025 33 K CA -0.632 55.786 56.287 0.217 0.000 0.896 33 K CB 0.819 33.505 32.500 0.309 0.000 1.124 33 K HN 0.482 nan 8.250 nan 0.000 0.451 34 K N 4.903 125.334 120.400 0.052 0.000 2.316 34 K HA 0.222 4.539 4.320 -0.003 0.000 0.289 34 K C -0.111 176.347 176.600 -0.237 0.000 1.070 34 K CA -0.185 55.979 56.287 -0.205 0.000 0.928 34 K CB 0.789 33.175 32.500 -0.191 0.000 1.039 34 K HN 0.467 nan 8.250 nan 0.000 0.480 35 I N 3.524 123.921 120.570 -0.288 0.000 2.396 35 I HA 0.153 4.321 4.170 -0.003 0.000 0.292 35 I C 0.398 176.331 176.117 -0.307 0.000 0.999 35 I CA -0.756 60.390 61.300 -0.257 0.000 1.310 35 I CB 0.895 38.766 38.000 -0.215 0.000 1.404 35 I HN 0.255 nan 8.210 nan 0.000 0.496 36 R N 6.554 126.865 120.500 -0.315 0.000 2.280 36 R HA 0.398 4.736 4.340 -0.003 0.000 0.326 36 R C -0.855 175.319 176.300 -0.211 0.000 1.080 36 R CA -0.821 55.111 56.100 -0.280 0.000 1.002 36 R CB 0.127 30.224 30.300 -0.338 0.000 1.136 36 R HN 0.402 nan 8.270 nan 0.000 0.509 37 L N 2.091 123.215 121.223 -0.164 0.000 2.395 37 L HA 0.105 4.443 4.340 -0.003 0.000 0.269 37 L C 1.551 178.383 176.870 -0.063 0.000 1.133 37 L CA 0.180 54.949 54.840 -0.118 0.000 0.812 37 L CB 1.047 43.065 42.059 -0.068 0.000 1.125 37 L HN 0.419 nan 8.230 nan 0.000 0.452 38 D N 0.855 121.233 120.400 -0.037 0.000 2.084 38 D HA -0.086 4.552 4.640 -0.003 0.000 0.194 38 D C 0.798 177.099 176.300 0.003 0.000 0.990 38 D CA 1.244 55.239 54.000 -0.010 0.000 0.826 38 D CB 0.491 41.300 40.800 0.015 0.000 0.971 38 D HN 0.726 nan 8.370 nan 0.000 0.453 44 V N 3.121 123.100 119.914 0.108 0.000 2.407 44 V HA 0.540 4.657 4.120 -0.003 0.000 0.291 44 V C -2.267 173.863 176.094 0.060 0.000 1.018 44 V CA -1.497 60.849 62.300 0.077 0.000 0.842 44 V CB 1.282 33.113 31.823 0.012 0.000 0.996 44 V HN 0.491 nan 8.190 nan 0.000 0.426 45 P HA 0.042 nan 4.420 nan 0.000 0.262 45 P C 1.162 178.466 177.300 0.006 0.000 1.182 45 P CA 0.299 63.425 63.100 0.044 0.000 0.761 45 P CB 0.874 32.607 31.700 0.055 0.000 0.795 46 S N 1.842 117.549 115.700 0.011 0.000 2.419 46 S HA -0.200 4.268 4.470 -0.003 0.000 0.235 46 S C 1.622 176.203 174.600 -0.032 0.000 1.019 46 S CA 1.784 59.981 58.200 -0.004 0.000 0.982 46 S CB -1.509 61.700 63.200 0.015 0.000 0.789 46 S HN 0.643 nan 8.310 nan 0.000 0.490 47 T N -0.112 114.423 114.554 -0.032 0.000 2.896 47 T HA 0.288 4.636 4.350 -0.003 0.000 0.263 47 T C 2.069 176.706 174.700 -0.105 0.000 1.050 47 T CA 0.823 62.891 62.100 -0.052 0.000 1.140 47 T CB -0.907 67.940 68.868 -0.035 0.000 0.877 47 T HN 0.532 nan 8.240 nan 0.000 0.457 48 A N 2.277 125.023 122.820 -0.123 0.000 1.917 48 A HA -0.027 4.291 4.320 -0.003 0.000 0.219 48 A C 2.405 179.850 177.584 -0.230 0.000 1.182 48 A CA 1.686 53.572 52.037 -0.253 0.000 0.633 48 A CB -0.849 18.065 19.000 -0.143 0.000 0.819 48 A HN 0.517 nan 8.150 nan 0.000 0.448 49 I N -0.306 120.172 120.570 -0.152 0.000 2.252 49 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 49 I C 2.570 178.622 176.117 -0.108 0.000 1.102 49 I CA 1.543 62.756 61.300 -0.146 0.000 1.385 49 I CB -1.292 36.626 38.000 -0.136 0.000 1.064 49 I HN 0.414 nan 8.210 nan 0.000 0.414 50 R N 0.474 120.922 120.500 -0.087 0.000 2.090 50 R HA -0.137 4.201 4.340 -0.003 0.000 0.228 50 R C 2.122 178.374 176.300 -0.080 0.000 1.110 50 R CA 0.860 56.921 56.100 -0.065 0.000 0.973 50 R CB -0.254 30.020 30.300 -0.045 0.000 0.869 50 R HN 0.256 nan 8.270 nan 0.000 0.440 51 E N 1.012 121.142 120.200 -0.116 0.000 2.031 51 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 51 E C 1.844 178.362 176.600 -0.137 0.000 0.994 51 E CA 1.046 57.365 56.400 -0.134 0.000 0.800 51 E CB -0.085 29.491 29.700 -0.206 0.000 0.752 51 E HN 0.084 nan 8.360 nan 0.000 0.447 52 I N 0.452 120.916 120.570 -0.177 0.000 2.286 52 I HA -0.191 3.977 4.170 -0.003 0.000 0.248 52 I C 2.128 178.192 176.117 -0.088 0.000 1.115 52 I CA 1.166 62.379 61.300 -0.144 0.000 1.392 52 I CB -1.185 36.722 38.000 -0.155 0.000 1.065 52 I HN -0.015 nan 8.210 nan 0.000 0.418 53 S N 0.625 116.278 115.700 -0.078 0.000 2.382 53 S HA -0.082 4.386 4.470 -0.003 0.000 0.228 53 S C 2.061 176.639 174.600 -0.037 0.000 1.027 53 S CA 0.943 59.113 58.200 -0.051 0.000 0.991 53 S CB -0.224 62.952 63.200 -0.040 0.000 0.823 53 S HN 0.386 nan 8.310 nan 0.000 0.469 54 L N 1.105 122.306 121.223 -0.037 0.000 2.141 54 L HA -0.059 4.279 4.340 -0.003 0.000 0.209 54 L C 2.089 178.949 176.870 -0.017 0.000 1.094 54 L CA 0.947 55.775 54.840 -0.020 0.000 0.763 54 L CB -0.812 41.237 42.059 -0.017 0.000 0.908 54 L HN 0.333 nan 8.230 nan 0.000 0.437 55 L N -0.038 121.172 121.223 -0.022 0.000 2.187 55 L HA -0.232 4.106 4.340 -0.003 0.000 0.213 55 L C 2.492 179.356 176.870 -0.010 0.000 1.100 55 L CA 1.280 56.114 54.840 -0.010 0.000 0.765 55 L CB -0.562 41.502 42.059 0.009 0.000 0.904 55 L HN 0.304 nan 8.230 nan 0.000 0.437 56 K N -0.195 120.193 120.400 -0.021 0.000 2.362 56 K HA -0.124 4.194 4.320 -0.003 0.000 0.200 56 K C 1.553 178.147 176.600 -0.010 0.000 1.046 56 K CA 0.755 57.028 56.287 -0.022 0.000 0.952 56 K CB 0.129 32.612 32.500 -0.029 0.000 0.753 56 K HN 0.320 nan 8.250 nan 0.000 0.466 57 E N 0.198 120.396 120.200 -0.004 0.000 2.452 57 E HA -0.019 4.329 4.350 -0.003 0.000 0.197 57 E C 0.275 176.884 176.600 0.016 0.000 1.022 57 E CA 0.069 56.474 56.400 0.009 0.000 0.890 57 E CB 0.122 29.832 29.700 0.018 0.000 0.918 57 E HN 0.065 nan 8.360 nan 0.000 0.496 58 L N 2.793 124.016 121.223 -0.000 0.000 2.384 58 L HA 0.157 4.495 4.340 -0.003 0.000 0.258 58 L C -0.979 175.915 176.870 0.041 0.000 1.266 58 L CA 0.125 54.980 54.840 0.026 0.000 1.162 58 L CB -0.798 41.226 42.059 -0.058 0.000 1.375 58 L HN -0.168 nan 8.230 nan 0.000 0.420 59 N N 2.378 121.080 118.700 0.003 0.000 2.408 59 N HA 0.535 5.273 4.740 -0.003 0.000 0.280 59 N C -1.287 173.988 175.510 -0.391 0.000 1.002 59 N CA -0.670 52.301 53.050 -0.132 0.000 0.907 59 N CB 1.012 39.448 38.487 -0.085 0.000 1.161 59 N HN 0.514 nan 8.380 nan 0.000 0.488 60 H N 1.265 120.039 119.070 -0.493 0.000 3.085 60 H HA 0.256 4.810 4.556 -0.003 0.000 0.356 60 H C -2.313 172.814 175.328 -0.333 0.000 1.178 60 H CA -1.617 54.054 56.048 -0.628 0.000 1.214 60 H CB 1.890 31.029 29.762 -1.038 0.000 1.881 60 H HN 0.299 nan 8.280 nan 0.000 0.538 61 P HA -0.133 nan 4.420 nan 0.000 0.218 61 P C -0.168 177.085 177.300 -0.077 0.000 1.146 61 P CA 1.571 64.496 63.100 -0.292 0.000 0.820 61 P CB 0.152 31.614 31.700 -0.395 0.000 0.778 62 N N -1.729 117.079 118.700 0.180 0.000 2.251 62 N HA 0.109 4.847 4.740 -0.003 0.000 0.217 62 N C -0.564 174.977 175.510 0.052 0.000 1.124 62 N CA -0.135 52.993 53.050 0.129 0.000 0.843 62 N CB 0.220 38.786 38.487 0.131 0.000 1.024 62 N HN 0.017 nan 8.380 nan 0.000 0.501 63 I N 1.188 121.771 120.570 0.021 0.000 2.406 63 I HA 0.194 4.362 4.170 -0.003 0.000 0.290 63 I C 0.030 176.145 176.117 -0.002 0.000 0.999 63 I CA -1.708 59.575 61.300 -0.028 0.000 1.124 63 I CB 1.511 39.424 38.000 -0.144 0.000 1.289 63 I HN -0.231 nan 8.210 nan 0.000 0.441 64 V N 6.610 126.536 119.914 0.020 0.000 2.452 64 V HA -0.072 4.045 4.120 -0.003 0.000 0.286 64 V C 1.057 177.232 176.094 0.135 0.000 0.995 64 V CA -0.164 62.155 62.300 0.030 0.000 1.116 64 V CB -0.465 31.322 31.823 -0.060 0.000 0.954 64 V HN 0.674 nan 8.190 nan 0.000 0.473 65 K N 4.786 125.255 120.400 0.115 0.000 2.453 65 K HA 0.034 4.352 4.320 -0.003 0.000 0.280 65 K C -0.260 176.477 176.600 0.228 0.000 1.045 65 K CA -0.598 55.760 56.287 0.118 0.000 1.059 65 K CB 0.268 32.805 32.500 0.061 0.000 0.901 65 K HN 0.502 nan 8.250 nan 0.000 0.475 66 L N 6.816 128.141 121.223 0.171 0.000 2.407 66 L HA 0.029 4.367 4.340 -0.003 0.000 0.282 66 L C 0.423 177.250 176.870 -0.071 0.000 1.110 66 L CA 0.193 55.013 54.840 -0.033 0.000 0.863 66 L CB 0.489 42.497 42.059 -0.086 0.000 1.207 66 L HN 0.782 nan 8.230 nan 0.000 0.454 67 L N 3.362 124.531 121.223 -0.091 0.000 2.068 67 L HA 0.215 4.553 4.340 -0.003 0.000 0.204 67 L C 0.418 177.258 176.870 -0.050 0.000 1.076 67 L CA 1.044 55.863 54.840 -0.034 0.000 0.753 67 L CB -0.567 41.496 42.059 0.008 0.000 0.910 67 L HN 0.615 nan 8.230 nan 0.000 0.439 68 D N -2.155 118.185 120.400 -0.100 0.000 2.717 68 D HA 0.368 5.006 4.640 -0.003 0.000 0.223 68 D C -1.316 174.913 176.300 -0.119 0.000 1.240 68 D CA -0.224 53.735 54.000 -0.067 0.000 0.801 68 D CB 3.211 44.012 40.800 0.002 0.000 1.556 68 D HN -0.382 nan 8.370 nan 0.000 0.462 69 V N 2.440 122.312 119.914 -0.071 0.000 2.409 69 V HA 0.499 4.617 4.120 -0.003 0.000 0.291 69 V C 0.126 176.234 176.094 0.024 0.000 1.020 69 V CA -0.717 61.549 62.300 -0.056 0.000 0.848 69 V CB 1.521 33.306 31.823 -0.063 0.000 0.990 69 V HN 0.403 nan 8.190 nan 0.000 0.430 70 I N 1.618 122.237 120.570 0.081 0.000 2.447 70 I HA 0.597 4.765 4.170 -0.003 0.000 0.287 70 I C -0.704 175.575 176.117 0.270 0.000 1.023 70 I CA -0.528 60.866 61.300 0.156 0.000 1.083 70 I CB 1.734 39.809 38.000 0.125 0.000 1.245 70 I HN 0.717 nan 8.210 nan 0.000 0.434 71 H N 5.132 124.264 119.070 0.103 0.000 2.459 71 H HA 0.593 5.147 4.556 -0.003 0.000 0.332 71 H C -1.277 174.107 175.328 0.093 0.000 1.094 71 H CA -0.420 55.676 56.048 0.080 0.000 1.224 71 H CB 1.699 31.487 29.762 0.043 0.000 1.449 71 H HN 0.786 nan 8.280 nan 0.000 0.484 72 T N 5.428 120.077 114.554 0.159 0.000 3.335 72 T HA 0.099 4.447 4.350 -0.003 0.000 0.321 72 T C -0.191 174.496 174.700 -0.021 0.000 0.960 72 T CA -0.669 61.416 62.100 -0.024 0.000 1.034 72 T CB 1.668 70.580 68.868 0.073 0.000 1.040 72 T HN 0.904 nan 8.240 nan 0.000 0.454 73 E N 2.037 122.162 120.200 -0.126 0.000 3.374 73 E HA -0.301 4.047 4.350 -0.003 0.000 0.375 73 E C 0.590 177.216 176.600 0.042 0.000 1.535 73 E CA 1.879 58.255 56.400 -0.040 0.000 1.664 73 E CB -0.597 29.091 29.700 -0.019 0.000 1.707 73 E HN 0.802 nan 8.360 nan 0.000 0.469 74 N N 2.011 120.723 118.700 0.021 0.000 2.434 74 N HA 0.044 4.782 4.740 -0.003 0.000 0.196 74 N C -0.299 175.187 175.510 -0.039 0.000 1.183 74 N CA 0.776 53.831 53.050 0.008 0.000 0.849 74 N CB 0.216 38.699 38.487 -0.006 0.000 0.992 74 N HN 0.108 nan 8.380 nan 0.000 0.460 75 K N 0.414 120.788 120.400 -0.045 0.000 2.323 75 K HA 0.418 4.736 4.320 -0.003 0.000 0.259 75 K C -1.105 175.399 176.600 -0.161 0.000 0.947 75 K CA -0.511 55.663 56.287 -0.188 0.000 0.819 75 K CB 2.105 34.451 32.500 -0.257 0.000 1.109 75 K HN 0.029 nan 8.250 nan 0.000 0.429 76 L N 3.814 124.882 121.223 -0.258 0.000 2.331 76 L HA 0.516 4.854 4.340 -0.003 0.000 0.275 76 L C -1.296 175.331 176.870 -0.406 0.000 1.022 76 L CA -0.897 53.844 54.840 -0.164 0.000 0.812 76 L CB 0.904 42.907 42.059 -0.093 0.000 1.257 76 L HN 0.631 nan 8.230 nan 0.000 0.435 77 Y N 3.490 123.777 120.300 -0.021 0.000 2.409 77 Y HA 0.486 5.033 4.550 -0.003 0.000 0.343 77 Y C -0.367 175.465 175.900 -0.113 0.000 0.973 77 Y CA -0.656 57.400 58.100 -0.072 0.000 1.064 77 Y CB 1.844 40.239 38.460 -0.109 0.000 1.207 77 Y HN 0.273 nan 8.280 nan 0.000 0.452 78 L N 4.206 125.430 121.223 0.002 0.000 2.307 78 L HA 0.688 5.026 4.340 -0.003 0.000 0.284 78 L C -0.933 175.749 176.870 -0.314 0.000 1.023 78 L CA -1.187 53.520 54.840 -0.222 0.000 0.810 78 L CB 1.521 43.414 42.059 -0.277 0.000 1.231 78 L HN 0.320 nan 8.230 nan 0.000 0.423 79 V N 3.230 122.890 119.914 -0.424 0.000 2.384 79 V HA 0.452 4.570 4.120 -0.003 0.000 0.287 79 V C -0.490 175.408 176.094 -0.326 0.000 1.020 79 V CA -0.374 61.745 62.300 -0.302 0.000 0.850 79 V CB 1.316 32.992 31.823 -0.244 0.000 0.987 79 V HN 0.382 nan 8.190 nan 0.000 0.436 80 F N 2.156 122.116 119.950 0.017 0.000 2.538 80 F HA 0.489 5.014 4.527 -0.003 0.000 0.325 80 F C 0.756 176.595 175.800 0.065 0.000 1.066 80 F CA -1.122 56.902 58.000 0.040 0.000 0.946 80 F CB 1.465 40.491 39.000 0.045 0.000 1.199 80 F HN 0.667 nan 8.300 nan 0.000 0.473 81 E N 1.317 121.674 120.200 0.262 0.000 2.437 81 E HA 0.041 4.389 4.350 -0.003 0.000 0.263 81 E C -1.219 175.504 176.600 0.205 0.000 1.030 81 E CA -0.215 56.300 56.400 0.193 0.000 0.934 81 E CB 0.616 30.391 29.700 0.125 0.000 0.943 81 E HN 0.469 nan 8.360 nan 0.000 0.444 82 F N 3.302 123.277 119.950 0.040 0.000 2.408 82 F HA 0.423 4.948 4.527 -0.003 0.000 0.344 82 F C -1.292 174.475 175.800 -0.054 0.000 1.112 82 F CA -0.789 57.197 58.000 -0.023 0.000 1.096 82 F CB 0.659 39.623 39.000 -0.061 0.000 1.129 82 F HN 0.410 nan 8.300 nan 0.000 0.486 83 L N 5.248 125.996 121.223 -0.793 0.000 2.303 83 L HA 0.355 4.692 4.340 -0.003 0.000 0.266 83 L C 0.177 176.454 176.870 -0.988 0.000 1.011 83 L CA -0.480 54.009 54.840 -0.585 0.000 0.818 83 L CB 1.772 43.651 42.059 -0.301 0.000 1.326 83 L HN 0.628 nan 8.230 nan 0.000 0.435 84 H N -0.821 117.975 119.070 -0.456 0.000 2.575 84 H HA 0.320 4.873 4.556 -0.004 0.000 0.267 84 H C -0.351 174.869 175.328 -0.181 0.000 0.966 84 H CA 0.245 56.120 56.048 -0.289 0.000 1.165 84 H CB 0.591 30.331 29.762 -0.036 0.000 1.433 84 H HN 0.440 nan 8.280 nan 0.000 0.544 85 Q N 0.613 120.340 119.800 -0.122 0.000 2.527 85 Q HA 0.184 4.522 4.340 -0.003 0.000 0.280 85 Q C -1.795 174.144 176.000 -0.103 0.000 0.977 85 Q CA -0.992 54.772 55.803 -0.065 0.000 0.837 85 Q CB 1.801 30.538 28.738 -0.002 0.000 1.454 85 Q HN 0.288 nan 8.270 nan 0.000 0.387 86 D N 1.127 121.494 120.400 -0.054 0.000 2.326 86 D HA 0.196 4.834 4.640 -0.003 0.000 0.251 86 D C 0.476 176.783 176.300 0.012 0.000 1.023 86 D CA -0.714 53.251 54.000 -0.059 0.000 0.966 86 D CB 0.973 41.735 40.800 -0.064 0.000 1.156 86 D HN 0.472 nan 8.370 nan 0.000 0.494 87 L N 0.650 121.870 121.223 -0.004 0.000 2.093 87 L HA 0.009 4.347 4.340 -0.003 0.000 0.208 87 L C 2.118 179.064 176.870 0.126 0.000 1.085 87 L CA 1.713 56.608 54.840 0.091 0.000 0.755 87 L CB -0.732 41.340 42.059 0.022 0.000 0.904 87 L HN 0.659 nan 8.230 nan 0.000 0.435 88 K N -0.115 120.318 120.400 0.054 0.000 2.020 88 K HA -0.308 4.010 4.320 -0.003 0.000 0.212 88 K C 2.336 178.985 176.600 0.081 0.000 1.050 88 K CA 2.240 58.562 56.287 0.058 0.000 0.929 88 K CB -0.236 32.276 32.500 0.021 0.000 0.714 88 K HN 0.295 nan 8.250 nan 0.000 0.443 89 K N -0.506 119.945 120.400 0.086 0.000 2.097 89 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 89 K C 2.032 178.731 176.600 0.164 0.000 1.049 89 K CA 1.365 57.712 56.287 0.101 0.000 0.933 89 K CB -0.218 32.336 32.500 0.090 0.000 0.717 89 K HN 0.183 nan 8.250 nan 0.000 0.442 90 F N 1.177 121.150 119.950 0.038 0.000 2.206 90 F HA -0.051 4.474 4.527 -0.002 0.000 0.298 90 F C 1.840 177.684 175.800 0.073 0.000 1.090 90 F CA 1.232 59.271 58.000 0.065 0.000 1.323 90 F CB -0.065 38.985 39.000 0.083 0.000 1.028 90 F HN -0.017 nan 8.300 nan 0.000 0.492 91 M N -0.068 119.535 119.600 0.006 0.000 2.099 91 M HA -0.197 4.281 4.480 -0.003 0.000 0.262 91 M C 1.830 178.077 176.300 -0.088 0.000 1.067 91 M CA 1.756 56.998 55.300 -0.096 0.000 1.124 91 M CB -0.659 31.956 32.600 0.025 0.000 1.353 91 M HN 0.024 nan 8.290 nan 0.000 0.410 92 D N 1.016 121.407 120.400 -0.016 0.000 2.127 92 D HA -0.181 4.457 4.640 -0.003 0.000 0.190 92 D C 1.904 178.182 176.300 -0.036 0.000 1.000 92 D CA 1.954 55.949 54.000 -0.009 0.000 0.839 92 D CB -0.512 40.302 40.800 0.023 0.000 0.955 92 D HN 0.359 nan 8.370 nan 0.000 0.446 93 A N 0.159 122.964 122.820 -0.025 0.000 2.032 93 A HA -0.158 4.160 4.320 -0.003 0.000 0.221 93 A C 2.166 179.684 177.584 -0.110 0.000 1.165 93 A CA 1.767 53.788 52.037 -0.026 0.000 0.645 93 A CB -0.294 18.743 19.000 0.062 0.000 0.807 93 A HN 0.178 nan 8.150 nan 0.000 0.453 94 S N -1.195 114.371 115.700 -0.223 0.000 2.572 94 S HA 0.430 4.898 4.470 -0.003 0.000 0.228 94 S C 1.747 176.253 174.600 -0.156 0.000 0.963 94 S CA 0.315 58.357 58.200 -0.265 0.000 0.939 94 S CB 0.192 63.094 63.200 -0.496 0.000 0.804 94 S HN 0.740 nan 8.310 nan 0.000 0.480 95 A N 1.809 124.566 122.820 -0.106 0.000 1.933 95 A HA -0.005 4.313 4.320 -0.003 0.000 0.218 95 A C 1.953 179.499 177.584 -0.063 0.000 1.175 95 A CA 1.019 53.013 52.037 -0.071 0.000 0.628 95 A CB -0.483 18.490 19.000 -0.045 0.000 0.814 95 A HN 0.452 nan 8.150 nan 0.000 0.444 96 L N -0.238 120.949 121.223 -0.060 0.000 2.027 96 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 96 L C 2.676 179.514 176.870 -0.055 0.000 1.074 96 L CA 2.321 57.130 54.840 -0.051 0.000 0.745 96 L CB -1.133 40.898 42.059 -0.046 0.000 0.898 96 L HN 0.691 nan 8.230 nan 0.000 0.433 97 T N -4.038 110.476 114.554 -0.066 0.000 3.001 97 T HA 0.367 4.715 4.350 -0.003 0.000 0.251 97 T C 0.968 175.630 174.700 -0.064 0.000 1.040 97 T CA 0.311 62.373 62.100 -0.062 0.000 0.985 97 T CB 0.605 69.434 68.868 -0.065 0.000 1.011 97 T HN 0.429 nan 8.240 nan 0.000 0.509 98 G N 1.669 110.421 108.800 -0.081 0.000 2.785 98 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.685 98 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.685 98 G C -0.497 174.349 174.900 -0.091 0.000 1.480 98 G CA -0.642 44.410 45.100 -0.081 0.000 0.915 98 G HN 0.638 nan 8.290 nan 0.000 0.576 99 I N 2.528 123.045 120.570 -0.087 0.000 2.556 99 I HA 0.177 4.345 4.170 -0.003 0.000 0.284 99 I C -1.462 174.655 176.117 -0.000 0.000 1.114 99 I CA -1.434 59.834 61.300 -0.053 0.000 1.418 99 I CB 0.843 38.853 38.000 0.017 0.000 1.394 99 I HN 0.256 nan 8.210 nan 0.000 0.552 100 P HA -0.040 nan 4.420 nan 0.000 0.264 100 P C 0.535 177.847 177.300 0.020 0.000 1.193 100 P CA -0.229 62.875 63.100 0.008 0.000 0.763 100 P CB 0.656 32.359 31.700 0.005 0.000 0.810 101 L N 6.845 128.087 121.223 0.032 0.000 2.127 101 L HA -0.092 4.246 4.340 -0.003 0.000 0.211 101 L C -0.978 175.913 176.870 0.034 0.000 1.089 101 L CA 2.335 57.217 54.840 0.070 0.000 0.757 101 L CB -1.749 40.360 42.059 0.084 0.000 0.899 101 L HN 0.366 nan 8.230 nan 0.000 0.434 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 1.752 179.009 177.300 -0.071 0.000 1.149 102 P CA 1.109 64.178 63.100 -0.052 0.000 0.817 102 P CB -0.014 31.655 31.700 -0.052 0.000 0.785 103 L N -1.246 119.924 121.223 -0.088 0.000 2.209 103 L HA 0.030 4.368 4.340 -0.003 0.000 0.207 103 L C 2.060 178.771 176.870 -0.265 0.000 1.094 103 L CA 1.336 56.036 54.840 -0.233 0.000 0.790 103 L CB -0.964 40.965 42.059 -0.216 0.000 0.932 103 L HN -0.145 nan 8.230 nan 0.000 0.447 104 I N -0.258 120.298 120.570 -0.024 0.000 2.163 104 I HA -0.348 3.819 4.170 -0.003 0.000 0.243 104 I C 2.540 178.772 176.117 0.193 0.000 1.085 104 I CA 1.686 63.077 61.300 0.151 0.000 1.347 104 I CB -0.396 37.761 38.000 0.260 0.000 1.044 104 I HN 0.298 nan 8.210 nan 0.000 0.408 105 K N 0.547 121.038 120.400 0.153 0.000 2.032 105 K HA -0.233 4.085 4.320 -0.003 0.000 0.209 105 K C 2.383 179.107 176.600 0.206 0.000 1.048 105 K CA 1.956 58.345 56.287 0.169 0.000 0.927 105 K CB -0.150 32.289 32.500 -0.101 0.000 0.712 105 K HN 0.152 nan 8.250 nan 0.000 0.441 106 S N -0.482 115.259 115.700 0.068 0.000 2.356 106 S HA -0.166 4.302 4.470 -0.003 0.000 0.223 106 S C 1.952 176.696 174.600 0.240 0.000 1.032 106 S CA 1.053 59.309 58.200 0.093 0.000 1.005 106 S CB -0.422 62.767 63.200 -0.018 0.000 0.867 106 S HN 0.392 nan 8.310 nan 0.000 0.449 107 Y N 1.161 121.526 120.300 0.108 0.000 2.165 107 Y HA -0.043 4.505 4.550 -0.004 0.000 0.286 107 Y C 2.336 178.275 175.900 0.065 0.000 1.155 107 Y CA 0.701 58.849 58.100 0.081 0.000 1.164 107 Y CB -1.299 37.219 38.460 0.097 0.000 0.978 107 Y HN 0.317 nan 8.280 nan 0.000 0.513 108 L N -1.013 120.364 121.223 0.257 0.000 2.056 108 L HA -0.193 4.145 4.340 -0.003 0.000 0.207 108 L C 2.256 179.155 176.870 0.049 0.000 1.078 108 L CA 1.434 56.353 54.840 0.133 0.000 0.749 108 L CB -1.031 41.053 42.059 0.042 0.000 0.901 108 L HN 0.099 nan 8.230 nan 0.000 0.433 109 F N 0.103 119.944 119.950 -0.181 0.000 2.134 109 F HA -0.246 4.279 4.527 -0.004 0.000 0.299 109 F C 2.476 178.117 175.800 -0.265 0.000 1.097 109 F CA 1.928 59.592 58.000 -0.560 0.000 1.264 109 F CB -0.229 38.425 39.000 -0.576 0.000 1.001 109 F HN 0.214 nan 8.300 nan 0.000 0.479 110 Q N -0.638 119.143 119.800 -0.032 0.000 2.079 110 Q HA -0.167 4.171 4.340 -0.003 0.000 0.200 110 Q C 2.117 178.048 176.000 -0.114 0.000 0.974 110 Q CA 1.182 56.947 55.803 -0.063 0.000 0.840 110 Q CB -0.289 28.490 28.738 0.068 0.000 0.898 110 Q HN 0.309 nan 8.270 nan 0.000 0.430 111 L N 0.422 121.596 121.223 -0.081 0.000 2.056 111 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 111 L C 2.073 178.864 176.870 -0.132 0.000 1.078 111 L CA 1.537 56.328 54.840 -0.083 0.000 0.749 111 L CB -0.829 41.203 42.059 -0.044 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 L N -1.346 119.769 121.223 -0.181 0.000 2.131 112 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 112 L C 2.595 179.306 176.870 -0.265 0.000 1.092 112 L CA 1.053 55.770 54.840 -0.206 0.000 0.759 112 L CB -0.351 41.563 42.059 -0.242 0.000 0.903 112 L HN 0.393 nan 8.230 nan 0.000 0.435 113 Q N -0.542 119.050 119.800 -0.345 0.000 2.046 113 Q HA -0.151 4.187 4.340 -0.003 0.000 0.200 113 Q C 2.312 178.107 176.000 -0.341 0.000 0.975 113 Q CA 1.442 57.067 55.803 -0.296 0.000 0.836 113 Q CB -0.395 28.197 28.738 -0.244 0.000 0.896 113 Q HN 0.612 nan 8.270 nan 0.000 0.428 114 G N 0.889 109.479 108.800 -0.351 0.000 2.476 114 G HA2 -0.266 3.691 3.960 -0.003 0.000 0.218 114 G HA3 -0.266 3.691 3.960 -0.003 0.000 0.218 114 G C 1.296 176.023 174.900 -0.289 0.000 1.164 114 G CA 0.815 45.645 45.100 -0.450 0.000 0.768 114 G HN 0.149 nan 8.290 nan 0.000 0.560 115 L N 1.168 122.260 121.223 -0.218 0.000 2.109 115 L HA 0.185 4.523 4.340 -0.003 0.000 0.207 115 L C 3.273 179.900 176.870 -0.406 0.000 1.086 115 L CA 1.544 56.182 54.840 -0.337 0.000 0.760 115 L CB -0.784 41.101 42.059 -0.290 0.000 0.910 115 L HN 0.282 nan 8.230 nan 0.000 0.437 116 A N -0.748 121.946 122.820 -0.209 0.000 1.865 116 A HA -0.306 4.012 4.320 -0.003 0.000 0.217 116 A C 2.299 179.873 177.584 -0.018 0.000 1.191 116 A CA 1.982 53.972 52.037 -0.078 0.000 0.623 116 A CB -1.123 17.841 19.000 -0.060 0.000 0.826 116 A HN 0.382 nan 8.150 nan 0.000 0.444 117 F N 0.603 120.431 119.950 -0.202 0.000 2.043 117 F HA -0.309 4.215 4.527 -0.004 0.000 0.297 117 F C 2.591 178.374 175.800 -0.028 0.000 1.121 117 F CA 1.977 59.899 58.000 -0.130 0.000 1.199 117 F CB -0.798 37.990 39.000 -0.354 0.000 0.968 117 F HN 0.326 nan 8.300 nan 0.000 0.478 118 C N 0.089 119.336 119.300 -0.087 0.000 2.413 118 C HA -0.226 4.232 4.460 -0.003 0.000 0.276 118 C C 2.711 177.775 174.990 0.123 0.000 1.236 118 C CA 1.338 60.312 59.018 -0.072 0.000 1.735 118 C CB -1.656 26.120 27.740 0.060 0.000 2.031 118 C HN 0.551 nan 8.230 nan 0.000 0.474 119 H N 1.138 120.244 119.070 0.059 0.000 2.389 119 H HA -0.069 4.485 4.556 -0.004 0.000 0.299 119 H C 2.547 177.876 175.328 0.002 0.000 1.081 119 H CA 1.882 57.967 56.048 0.061 0.000 1.345 119 H CB -0.913 28.896 29.762 0.077 0.000 1.393 119 H HN 0.625 nan 8.280 nan 0.000 0.520 120 S N 0.411 116.161 115.700 0.083 0.000 2.419 120 S HA -0.173 4.295 4.470 -0.003 0.000 0.233 120 S C 1.307 175.795 174.600 -0.186 0.000 1.016 120 S CA 1.158 59.326 58.200 -0.052 0.000 0.974 120 S CB -0.416 62.733 63.200 -0.084 0.000 0.786 120 S HN 0.498 nan 8.310 nan 0.000 0.492 121 H N 1.177 120.110 119.070 -0.228 0.000 2.538 121 H HA 0.455 5.009 4.556 -0.004 0.000 0.286 121 H C 0.468 175.750 175.328 -0.078 0.000 1.035 121 H CA 0.036 55.966 56.048 -0.197 0.000 1.169 121 H CB -0.115 29.452 29.762 -0.325 0.000 1.417 121 H HN 0.347 nan 8.280 nan 0.000 0.567 122 R N -1.129 119.404 120.500 0.056 0.000 3.741 122 R HA -0.136 4.202 4.340 -0.003 0.000 0.292 122 R C -0.885 175.479 176.300 0.108 0.000 1.176 122 R CA 0.528 56.667 56.100 0.064 0.000 0.794 122 R CB -2.366 27.946 30.300 0.019 0.000 1.213 122 R HN 0.071 nan 8.270 nan 0.000 0.494 123 V N 1.415 121.433 119.914 0.175 0.000 2.427 123 V HA 0.420 4.538 4.120 -0.003 0.000 0.286 123 V C 0.697 177.034 176.094 0.405 0.000 1.034 123 V CA -0.558 61.886 62.300 0.240 0.000 0.893 123 V CB 1.733 33.680 31.823 0.207 0.000 0.982 123 V HN 0.138 nan 8.190 nan 0.000 0.452 124 L N 2.915 124.337 121.223 0.332 0.000 2.330 124 L HA 0.481 4.819 4.340 -0.003 0.000 0.271 124 L C 0.955 177.928 176.870 0.171 0.000 1.013 124 L CA -0.632 54.399 54.840 0.319 0.000 0.816 124 L CB 1.967 44.155 42.059 0.214 0.000 1.287 124 L HN 0.783 nan 8.230 nan 0.000 0.435 125 H N 1.578 120.586 119.070 -0.104 0.000 2.329 125 H HA 0.065 4.619 4.556 -0.003 0.000 0.306 125 H C 0.907 176.136 175.328 -0.166 0.000 1.062 125 H CA 1.454 57.173 56.048 -0.549 0.000 1.364 125 H CB 0.416 29.715 29.762 -0.772 0.000 1.409 125 H HN 0.598 nan 8.280 nan 0.000 0.519 126 R N -1.584 119.028 120.500 0.187 0.000 3.769 126 R HA -0.194 4.144 4.340 -0.003 0.000 0.443 126 R C -0.482 175.913 176.300 0.158 0.000 0.647 126 R CA 1.410 57.612 56.100 0.170 0.000 1.563 126 R CB -1.550 28.876 30.300 0.209 0.000 2.174 126 R HN 0.412 nan 8.270 nan 0.000 0.403 127 D N 0.418 121.000 120.400 0.303 0.000 2.952 127 D HA 0.270 4.908 4.640 -0.003 0.000 0.373 127 D C -0.579 175.697 176.300 -0.041 0.000 1.360 127 D CA -0.197 53.915 54.000 0.187 0.000 0.788 127 D CB 0.377 41.295 40.800 0.196 0.000 1.192 127 D HN 0.091 nan 8.370 nan 0.000 0.462 128 L N 1.801 122.857 121.223 -0.280 0.000 2.453 128 L HA 0.222 4.560 4.340 -0.003 0.000 0.272 128 L C 0.630 177.281 176.870 -0.365 0.000 1.182 128 L CA 0.597 55.126 54.840 -0.518 0.000 0.858 128 L CB 0.427 42.260 42.059 -0.376 0.000 1.120 128 L HN 0.216 nan 8.230 nan 0.000 0.474 129 K N 2.355 122.494 120.400 -0.436 0.000 2.615 129 K HA 0.377 4.695 4.320 -0.003 0.000 0.291 129 K C -2.862 173.475 176.600 -0.440 0.000 1.017 129 K CA -1.468 54.437 56.287 -0.636 0.000 0.882 129 K CB 1.449 33.673 32.500 -0.460 0.000 1.522 129 K HN -0.062 nan 8.250 nan 0.000 0.412 130 P HA -0.141 nan 4.420 nan 0.000 0.218 130 P C 0.771 177.990 177.300 -0.136 0.000 1.148 130 P CA 1.300 64.282 63.100 -0.198 0.000 0.822 130 P CB 0.171 31.821 31.700 -0.083 0.000 0.784 131 Q N -0.654 119.065 119.800 -0.136 0.000 2.291 131 Q HA -0.131 4.207 4.340 -0.003 0.000 0.206 131 Q C 0.586 176.523 176.000 -0.105 0.000 0.976 131 Q CA 1.279 57.022 55.803 -0.099 0.000 0.875 131 Q CB -0.652 28.033 28.738 -0.089 0.000 0.927 131 Q HN 0.504 nan 8.270 nan 0.000 0.450 132 N N -0.672 117.951 118.700 -0.128 0.000 2.328 132 N HA 0.143 4.881 4.740 -0.003 0.000 0.247 132 N C -1.023 174.412 175.510 -0.125 0.000 1.165 132 N CA -0.077 52.909 53.050 -0.106 0.000 0.873 132 N CB 0.420 38.880 38.487 -0.045 0.000 1.125 132 N HN -0.080 nan 8.380 nan 0.000 0.513 133 L N 1.176 122.311 121.223 -0.146 0.000 2.276 133 L HA 0.504 4.842 4.340 -0.003 0.000 0.286 133 L C -0.553 176.217 176.870 -0.167 0.000 1.024 133 L CA -0.701 54.046 54.840 -0.154 0.000 0.826 133 L CB 1.055 43.016 42.059 -0.164 0.000 1.211 133 L HN 0.215 nan 8.230 nan 0.000 0.422 134 L N 5.025 126.140 121.223 -0.180 0.000 2.334 134 L HA 0.684 5.022 4.340 -0.003 0.000 0.276 134 L C -0.044 176.685 176.870 -0.234 0.000 1.014 134 L CA -0.694 54.029 54.840 -0.196 0.000 0.815 134 L CB 1.961 43.902 42.059 -0.196 0.000 1.268 134 L HN 0.521 nan 8.230 nan 0.000 0.428 135 I N -0.138 120.286 120.570 -0.242 0.000 2.797 135 I HA 0.690 4.858 4.170 -0.003 0.000 0.307 135 I C -0.995 175.017 176.117 -0.175 0.000 1.033 135 I CA -0.643 60.497 61.300 -0.267 0.000 1.071 135 I CB 2.176 39.946 38.000 -0.384 0.000 1.255 135 I HN 0.645 nan 8.210 nan 0.000 0.445 136 N N 0.670 119.291 118.700 -0.132 0.000 2.629 136 N HA 0.342 5.079 4.740 -0.003 0.000 0.279 136 N C 0.390 175.855 175.510 -0.075 0.000 1.344 136 N CA -0.189 52.816 53.050 -0.074 0.000 0.789 136 N CB 1.018 39.483 38.487 -0.036 0.000 1.508 136 N HN 0.736 nan 8.380 nan 0.000 0.516 137 T N -3.169 111.344 114.554 -0.068 0.000 3.007 137 T HA -0.013 4.334 4.350 -0.003 0.000 0.270 137 T C 0.512 175.185 174.700 -0.046 0.000 1.107 137 T CA 1.127 63.183 62.100 -0.074 0.000 1.118 137 T CB -0.380 68.434 68.868 -0.089 0.000 0.889 137 T HN 0.638 nan 8.240 nan 0.000 0.506 138 E N 0.893 121.075 120.200 -0.029 0.000 2.437 138 E HA 0.418 4.766 4.350 -0.003 0.000 0.189 138 E C 1.386 177.989 176.600 0.006 0.000 1.054 138 E CA 0.263 56.655 56.400 -0.014 0.000 0.874 138 E CB -0.136 29.557 29.700 -0.012 0.000 1.011 138 E HN 0.600 nan 8.360 nan 0.000 0.474 139 G N 0.284 109.097 108.800 0.022 0.000 2.141 139 G HA2 -0.281 3.676 3.960 -0.003 0.000 0.242 139 G HA3 -0.281 3.676 3.960 -0.003 0.000 0.242 139 G C 0.338 175.330 174.900 0.154 0.000 0.982 139 G CA -0.044 45.108 45.100 0.086 0.000 0.662 139 G HN 0.484 nan 8.290 nan 0.000 0.527 140 A N -0.482 122.378 122.820 0.067 0.000 2.302 140 A HA 0.858 5.176 4.320 -0.003 0.000 0.285 140 A C 0.062 177.605 177.584 -0.067 0.000 1.105 140 A CA -0.035 52.021 52.037 0.032 0.000 0.816 140 A CB 1.040 20.031 19.000 -0.014 0.000 1.067 140 A HN 1.297 nan 8.150 nan 0.000 0.489 141 I N 0.220 120.716 120.570 -0.124 0.000 2.647 141 I HA 0.522 4.690 4.170 -0.003 0.000 0.295 141 I C -1.017 175.008 176.117 -0.153 0.000 1.078 141 I CA -0.630 60.498 61.300 -0.287 0.000 1.048 141 I CB 1.890 39.531 38.000 -0.599 0.000 1.239 141 I HN 0.728 nan 8.210 nan 0.000 0.421 142 K N 7.046 127.358 120.400 -0.147 0.000 2.464 142 K HA 0.523 4.841 4.320 -0.003 0.000 0.253 142 K C -1.533 175.039 176.600 -0.047 0.000 0.933 142 K CA -0.786 55.458 56.287 -0.073 0.000 0.801 142 K CB 2.606 35.068 32.500 -0.064 0.000 1.271 142 K HN 0.450 nan 8.250 nan 0.000 0.430 143 L N 2.324 123.569 121.223 0.038 0.000 2.360 143 L HA 0.389 4.727 4.340 -0.003 0.000 0.276 143 L C 0.113 177.098 176.870 0.193 0.000 1.121 143 L CA -0.134 54.802 54.840 0.161 0.000 0.845 143 L CB 0.933 43.242 42.059 0.416 0.000 1.143 143 L HN 0.724 nan 8.230 nan 0.000 0.452 144 A N 1.830 124.730 122.820 0.135 0.000 2.350 144 A HA 0.608 4.926 4.320 -0.003 0.000 0.318 144 A C -0.038 177.603 177.584 0.096 0.000 1.132 144 A CA -0.353 51.684 52.037 -0.001 0.000 0.811 144 A CB 1.109 20.012 19.000 -0.161 0.000 1.313 144 A HN 0.748 nan 8.150 nan 0.000 0.454 145 D N -1.707 118.622 120.400 -0.118 0.000 2.809 145 D HA -0.154 4.484 4.640 -0.003 0.000 0.234 145 D C -0.999 175.205 176.300 -0.160 0.000 1.111 145 D CA 1.071 55.032 54.000 -0.065 0.000 0.726 145 D CB -1.330 39.487 40.800 0.028 0.000 1.089 145 D HN 0.423 nan 8.370 nan 0.000 0.436 146 F N 0.195 120.031 119.950 -0.191 0.000 2.427 146 F HA 0.538 5.063 4.527 -0.003 0.000 0.346 146 F C 1.499 177.179 175.800 -0.199 0.000 1.120 146 F CA 0.193 57.987 58.000 -0.344 0.000 1.033 146 F CB 1.221 40.179 39.000 -0.069 0.000 1.126 146 F HN 0.126 nan 8.300 nan 0.000 0.462 147 G N 4.726 113.494 108.800 -0.054 0.000 2.196 147 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.268 147 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.268 147 G C 0.822 175.699 174.900 -0.039 0.000 0.975 147 G CA 0.545 45.705 45.100 0.100 0.000 0.648 147 G HN 0.581 nan 8.290 nan 0.000 0.538 148 L N 0.437 121.606 121.223 -0.089 0.000 2.201 148 L HA 0.281 4.619 4.340 -0.003 0.000 0.212 148 L C 3.119 179.882 176.870 -0.179 0.000 1.105 148 L CA 2.425 57.167 54.840 -0.162 0.000 0.775 148 L CB -1.322 40.688 42.059 -0.083 0.000 0.913 148 L HN 0.513 nan 8.230 nan 0.000 0.440 149 A N -0.513 122.315 122.820 0.014 0.000 1.898 149 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 149 A C 2.533 180.174 177.584 0.095 0.000 1.181 149 A CA 1.621 53.771 52.037 0.189 0.000 0.620 149 A CB -0.501 18.626 19.000 0.212 0.000 0.819 149 A HN 0.366 nan 8.150 nan 0.000 0.442 150 R N -0.327 120.181 120.500 0.013 0.000 2.120 150 R HA -0.081 4.257 4.340 -0.003 0.000 0.234 150 R C 2.197 178.423 176.300 -0.123 0.000 1.123 150 R CA 1.365 57.455 56.100 -0.018 0.000 0.975 150 R CB -0.381 29.913 30.300 -0.011 0.000 0.866 150 R HN 0.434 nan 8.270 nan 0.000 0.446 151 A N 0.078 122.720 122.820 -0.297 0.000 1.902 151 A HA -0.038 4.280 4.320 -0.003 0.000 0.217 151 A C 0.750 177.922 177.584 -0.687 0.000 1.181 151 A CA 1.099 52.777 52.037 -0.599 0.000 0.623 151 A CB -0.199 18.225 19.000 -0.959 0.000 0.818 151 A HN 0.287 nan 8.150 nan 0.000 0.443 152 F N -1.748 118.148 119.950 -0.090 0.000 3.084 152 F HA 0.649 5.174 4.527 -0.004 0.000 0.232 152 F C 1.101 176.962 175.800 0.102 0.000 1.511 152 F CA -0.447 57.555 58.000 0.003 0.000 0.942 152 F CB -0.397 38.611 39.000 0.013 0.000 1.935 152 F HN 0.164 nan 8.300 nan 0.000 0.403 153 G N -0.613 108.456 108.800 0.449 0.000 2.680 153 G HA2 0.562 4.520 3.960 -0.003 0.000 0.290 153 G HA3 0.562 4.520 3.960 -0.003 0.000 0.290 153 G C -2.162 172.978 174.900 0.400 0.000 1.355 153 G CA -0.735 44.575 45.100 0.351 0.000 0.903 153 G HN 0.273 nan 8.290 nan 0.000 0.474 154 V N 2.118 122.172 119.914 0.232 0.000 2.368 154 V HA 0.286 4.404 4.120 -0.003 0.000 0.266 154 V C -1.748 174.323 176.094 -0.039 0.000 1.045 154 V CA -1.096 61.209 62.300 0.009 0.000 0.899 154 V CB 0.578 32.423 31.823 0.037 0.000 1.006 154 V HN 0.535 nan 8.190 nan 0.000 0.470 155 P HA 0.164 nan 4.420 nan 0.000 0.269 155 P C 0.987 178.249 177.300 -0.065 0.000 1.209 155 P CA -0.257 62.804 63.100 -0.065 0.000 0.776 155 P CB 0.938 32.593 31.700 -0.075 0.000 0.876 156 V N 0.720 120.615 119.914 -0.033 0.000 2.667 156 V HA -0.083 4.035 4.120 -0.003 0.000 0.252 156 V C 1.156 177.227 176.094 -0.037 0.000 1.065 156 V CA 1.368 63.650 62.300 -0.030 0.000 1.083 156 V CB -0.797 31.016 31.823 -0.015 0.000 0.692 156 V HN 0.470 nan 8.190 nan 0.000 0.468 157 R N 0.774 121.256 120.500 -0.030 0.000 2.360 157 R HA 0.414 4.752 4.340 -0.003 0.000 0.318 157 R C -0.149 176.127 176.300 -0.041 0.000 0.950 157 R CA -0.076 56.010 56.100 -0.023 0.000 0.837 157 R CB 0.970 31.280 30.300 0.017 0.000 1.165 157 R HN 0.226 nan 8.270 nan 0.000 0.458 158 T N 2.891 117.397 114.554 -0.081 0.000 2.802 158 T HA -0.016 4.332 4.350 -0.003 0.000 0.305 158 T C 1.261 175.888 174.700 -0.122 0.000 1.053 158 T CA 0.244 62.293 62.100 -0.085 0.000 1.058 158 T CB 0.225 69.026 68.868 -0.112 0.000 0.988 158 T HN 0.604 nan 8.240 nan 0.000 0.539 159 Y N 1.547 121.743 120.300 -0.173 0.000 2.446 159 Y HA -0.026 4.522 4.550 -0.003 0.000 0.287 159 Y C 2.366 177.963 175.900 -0.505 0.000 1.159 159 Y CA 1.651 59.615 58.100 -0.226 0.000 1.297 159 Y CB -1.328 37.041 38.460 -0.151 0.000 0.974 159 Y HN 0.604 nan 8.280 nan 0.000 0.557 160 T N -1.105 112.682 114.554 -1.280 0.000 3.065 160 T HA -0.005 4.343 4.350 -0.003 0.000 0.252 160 T C 0.357 174.614 174.700 -0.738 0.000 1.099 160 T CA 0.845 62.241 62.100 -1.173 0.000 1.063 160 T CB -0.483 67.832 68.868 -0.923 0.000 0.948 160 T HN 0.729 nan 8.240 nan 0.000 0.506 161 H N 0.103 119.032 119.070 -0.236 0.000 3.109 161 H HA -0.091 4.463 4.556 -0.004 0.000 0.245 161 H C -0.371 174.881 175.328 -0.126 0.000 1.187 161 H CA 0.974 56.938 56.048 -0.140 0.000 1.136 161 H CB -2.399 27.298 29.762 -0.108 0.000 1.243 161 H HN 0.628 nan 8.280 nan 0.000 0.328 162 E N 1.157 121.294 120.200 -0.105 0.000 2.249 162 E HA 0.413 4.761 4.350 -0.003 0.000 0.280 162 E C 0.859 177.408 176.600 -0.085 0.000 1.016 162 E CA -0.471 55.874 56.400 -0.093 0.000 0.830 162 E CB 2.134 31.758 29.700 -0.127 0.000 1.081 162 E HN 0.197 nan 8.360 nan 0.000 0.395 163 V N 0.662 120.534 119.914 -0.069 0.000 2.740 163 V HA 0.114 4.231 4.120 -0.003 0.000 0.303 163 V C 0.377 176.413 176.094 -0.096 0.000 1.054 163 V CA -0.755 61.505 62.300 -0.067 0.000 1.106 163 V CB 0.831 32.623 31.823 -0.051 0.000 0.957 163 V HN 0.318 nan 8.190 nan 0.000 0.486 164 V N 4.343 124.205 119.914 -0.086 0.000 2.614 164 V HA 0.194 4.312 4.120 -0.003 0.000 0.291 164 V C 0.953 176.981 176.094 -0.110 0.000 1.049 164 V CA 0.097 62.340 62.300 -0.094 0.000 1.038 164 V CB 1.198 32.977 31.823 -0.072 0.000 0.980 164 V HN 1.124 nan 8.190 nan 0.000 0.481 165 T N 6.474 120.934 114.554 -0.158 0.000 2.884 165 T HA 0.225 4.572 4.350 -0.003 0.000 0.298 165 T C 0.597 175.253 174.700 -0.073 0.000 0.998 165 T CA -0.353 61.592 62.100 -0.259 0.000 1.124 165 T CB 0.909 69.515 68.868 -0.437 0.000 0.931 165 T HN 0.311 nan 8.240 nan 0.000 0.531 166 L N 1.690 122.914 121.223 0.001 0.000 2.640 166 L HA 0.267 4.605 4.340 -0.003 0.000 0.230 166 L C 1.264 178.270 176.870 0.227 0.000 1.123 166 L CA 0.028 54.938 54.840 0.117 0.000 0.900 166 L CB -0.800 41.324 42.059 0.107 0.000 1.146 166 L HN 0.725 nan 8.230 nan 0.000 0.484 167 W N -0.742 120.489 121.300 -0.114 0.000 2.465 167 W HA -0.121 4.538 4.660 -0.001 0.000 0.268 167 W C 1.427 177.694 176.519 -0.419 0.000 1.242 167 W CA 0.491 57.624 57.345 -0.352 0.000 1.248 167 W CB -0.852 28.197 29.460 -0.685 0.000 1.118 167 W HN 0.221 nan 8.180 nan 0.000 0.587 168 Y N -0.852 119.671 120.300 0.371 0.000 2.584 168 Y HA 0.302 4.850 4.550 -0.003 0.000 0.254 168 Y C 0.910 177.025 175.900 0.358 0.000 1.177 168 Y CA -0.723 57.579 58.100 0.336 0.000 1.216 168 Y CB -0.364 38.215 38.460 0.198 0.000 1.172 168 Y HN -0.381 nan 8.280 nan 0.000 0.529 169 R N 1.623 122.324 120.500 0.335 0.000 2.265 169 R HA 0.588 4.926 4.340 -0.003 0.000 0.314 169 R C 0.177 176.416 176.300 -0.101 0.000 1.053 169 R CA -0.259 55.922 56.100 0.135 0.000 0.931 169 R CB 0.485 30.811 30.300 0.042 0.000 1.024 169 R HN 0.257 nan 8.270 nan 0.000 0.457 170 A N 6.469 129.072 122.820 -0.362 0.000 2.531 170 A HA 0.137 4.455 4.320 -0.003 0.000 0.236 170 A C -1.480 175.730 177.584 -0.623 0.000 1.062 170 A CA -1.034 50.424 52.037 -0.964 0.000 0.760 170 A CB 0.024 18.719 19.000 -0.507 0.000 0.995 170 A HN 0.719 nan 8.150 nan 0.000 0.501 171 P HA -0.221 nan 4.420 nan 0.000 0.218 171 P C 1.059 178.446 177.300 0.145 0.000 1.148 171 P CA 1.631 64.641 63.100 -0.150 0.000 0.822 171 P CB 0.031 31.788 31.700 0.095 0.000 0.784 172 E N 0.332 120.650 120.200 0.197 0.000 2.268 172 E HA -0.117 4.231 4.350 -0.003 0.000 0.195 172 E C 2.058 178.738 176.600 0.135 0.000 0.995 172 E CA 0.865 57.466 56.400 0.335 0.000 0.836 172 E CB -1.017 28.919 29.700 0.393 0.000 0.763 172 E HN 0.318 nan 8.360 nan 0.000 0.491 173 I N 0.321 120.875 120.570 -0.028 0.000 2.333 173 I HA -0.185 3.983 4.170 -0.003 0.000 0.246 173 I C 2.123 178.233 176.117 -0.012 0.000 1.106 173 I CA 0.380 61.632 61.300 -0.080 0.000 1.411 173 I CB -0.124 37.710 38.000 -0.276 0.000 1.082 173 I HN 0.055 nan 8.210 nan 0.000 0.420 174 L N 0.307 121.516 121.223 -0.024 0.000 2.141 174 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 174 L C 2.078 178.977 176.870 0.049 0.000 1.094 174 L CA 1.722 56.556 54.840 -0.011 0.000 0.763 174 L CB -0.803 41.224 42.059 -0.053 0.000 0.908 174 L HN 0.242 nan 8.230 nan 0.000 0.437 175 L N -1.036 120.249 121.223 0.104 0.000 2.611 175 L HA 0.220 4.558 4.340 -0.003 0.000 0.229 175 L C 1.181 178.111 176.870 0.101 0.000 1.137 175 L CA 0.477 55.403 54.840 0.144 0.000 0.901 175 L CB -0.350 41.808 42.059 0.164 0.000 1.098 175 L HN 0.474 nan 8.230 nan 0.000 0.456 176 G N -0.196 108.654 108.800 0.082 0.000 2.132 176 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.228 176 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.228 176 G C 0.271 175.208 174.900 0.063 0.000 1.000 176 G CA 0.024 45.162 45.100 0.063 0.000 0.693 176 G HN 0.371 nan 8.290 nan 0.000 0.515 177 C N 0.512 119.873 119.300 0.103 0.000 2.653 177 C HA 0.617 5.074 4.460 -0.003 0.000 0.421 177 C C 1.911 176.951 174.990 0.084 0.000 1.334 177 C CA 0.162 59.248 59.018 0.113 0.000 1.885 177 C CB 0.532 28.387 27.740 0.192 0.000 2.645 177 C HN 0.446 nan 8.230 nan 0.000 0.601 178 K N 3.406 123.727 120.400 -0.131 0.000 2.202 178 K HA 0.063 4.381 4.320 -0.003 0.000 0.201 178 K C -0.114 176.068 176.600 -0.697 0.000 1.051 178 K CA 1.352 57.351 56.287 -0.480 0.000 0.977 178 K CB -0.031 31.929 32.500 -0.900 0.000 0.792 178 K HN 0.814 nan 8.250 nan 0.000 0.469 179 Y N 1.511 121.768 120.300 -0.072 0.000 2.723 179 Y HA 0.174 4.722 4.550 -0.003 0.000 0.374 179 Y C -0.065 175.765 175.900 -0.118 0.000 1.062 179 Y CA -1.821 56.182 58.100 -0.162 0.000 1.321 179 Y CB -0.693 37.728 38.460 -0.066 0.000 1.405 179 Y HN -0.005 nan 8.280 nan 0.000 0.583 180 Y N -1.231 119.137 120.300 0.113 0.000 2.289 180 Y HA 0.708 5.256 4.550 -0.003 0.000 0.332 180 Y C 0.672 176.624 175.900 0.086 0.000 1.324 180 Y CA -1.043 57.118 58.100 0.101 0.000 1.478 180 Y CB 0.499 39.003 38.460 0.074 0.000 1.378 180 Y HN 0.166 nan 8.280 nan 0.000 0.558 181 S N -1.521 114.374 115.700 0.325 0.000 2.806 181 S HA 0.264 4.732 4.470 -0.003 0.000 0.315 181 S C 0.926 175.594 174.600 0.113 0.000 1.127 181 S CA -0.231 58.061 58.200 0.153 0.000 0.918 181 S CB 0.748 64.010 63.200 0.103 0.000 1.240 181 S HN 0.954 nan 8.310 nan 0.000 0.552 182 T N -1.637 112.876 114.554 -0.068 0.000 2.869 182 T HA -0.108 4.240 4.350 -0.003 0.000 0.270 182 T C 1.862 176.511 174.700 -0.085 0.000 1.082 182 T CA 1.366 63.266 62.100 -0.333 0.000 1.123 182 T CB -1.106 67.273 68.868 -0.814 0.000 0.856 182 T HN 0.993 nan 8.240 nan 0.000 0.499 183 A N 1.630 124.473 122.820 0.038 0.000 2.121 183 A HA 0.135 4.453 4.320 -0.003 0.000 0.218 183 A C 2.657 180.337 177.584 0.160 0.000 1.154 183 A CA 1.360 53.465 52.037 0.114 0.000 0.679 183 A CB -0.979 18.085 19.000 0.106 0.000 0.795 183 A HN 0.832 nan 8.150 nan 0.000 0.458 184 V N -2.185 117.808 119.914 0.132 0.000 2.515 184 V HA -0.187 3.931 4.120 -0.003 0.000 0.250 184 V C 1.610 177.823 176.094 0.198 0.000 1.058 184 V CA 2.373 64.736 62.300 0.105 0.000 1.064 184 V CB -0.681 31.117 31.823 -0.041 0.000 0.675 184 V HN 0.387 nan 8.190 nan 0.000 0.461 185 D N 0.556 121.089 120.400 0.222 0.000 2.162 185 D HA -0.001 4.637 4.640 -0.003 0.000 0.203 185 D C 2.263 178.709 176.300 0.242 0.000 0.967 185 D CA 1.262 55.407 54.000 0.241 0.000 0.840 185 D CB -0.081 40.928 40.800 0.349 0.000 0.972 185 D HN 0.401 nan 8.370 nan 0.000 0.482 186 I N 0.756 121.489 120.570 0.271 0.000 2.208 186 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 186 I C 2.388 178.650 176.117 0.242 0.000 1.097 186 I CA 0.892 62.327 61.300 0.225 0.000 1.363 186 I CB -1.029 37.099 38.000 0.213 0.000 1.051 186 I HN 0.292 nan 8.210 nan 0.000 0.413 187 W N 2.224 123.582 121.300 0.096 0.000 2.333 187 W HA -0.244 4.414 4.660 -0.004 0.000 0.316 187 W C 2.605 179.205 176.519 0.135 0.000 1.215 187 W CA 2.055 59.460 57.345 0.100 0.000 1.278 187 W CB -0.439 29.071 29.460 0.084 0.000 1.154 187 W HN 0.108 nan 8.180 nan 0.000 0.486 188 S N 1.386 117.357 115.700 0.452 0.000 2.370 188 S HA -0.250 4.218 4.470 -0.003 0.000 0.226 188 S C 1.706 176.409 174.600 0.171 0.000 1.033 188 S CA 1.631 60.039 58.200 0.346 0.000 1.011 188 S CB -0.903 62.448 63.200 0.252 0.000 0.852 188 S HN 0.262 nan 8.310 nan 0.000 0.457 189 L N 2.027 123.319 121.223 0.114 0.000 2.141 189 L HA 0.095 4.433 4.340 -0.003 0.000 0.209 189 L C 2.217 179.147 176.870 0.099 0.000 1.094 189 L CA 1.604 56.489 54.840 0.075 0.000 0.763 189 L CB -1.187 40.907 42.059 0.058 0.000 0.908 189 L HN 0.308 nan 8.230 nan 0.000 0.437 190 G N -1.525 107.306 108.800 0.051 0.000 2.408 190 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 190 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 190 G C 1.553 176.420 174.900 -0.055 0.000 1.150 190 G CA 0.898 46.015 45.100 0.028 0.000 0.776 190 G HN 0.515 nan 8.290 nan 0.000 0.542 191 C N 0.283 119.516 119.300 -0.112 0.000 2.435 191 C HA 0.106 4.564 4.460 -0.003 0.000 0.279 191 C C 2.778 177.826 174.990 0.097 0.000 1.321 191 C CA 0.240 59.204 59.018 -0.090 0.000 1.752 191 C CB -0.891 26.878 27.740 0.048 0.000 1.959 191 C HN 0.463 nan 8.230 nan 0.000 0.500 192 I N -0.133 120.550 120.570 0.188 0.000 2.286 192 I HA -0.138 4.030 4.170 -0.003 0.000 0.245 192 I C 2.442 178.676 176.117 0.195 0.000 1.104 192 I CA 1.173 62.579 61.300 0.177 0.000 1.397 192 I CB -0.535 37.494 38.000 0.049 0.000 1.072 192 I HN 0.211 nan 8.210 nan 0.000 0.417 193 F N 2.437 122.396 119.950 0.014 0.000 2.043 193 F HA -0.345 4.181 4.527 -0.002 0.000 0.297 193 F C 2.507 178.287 175.800 -0.034 0.000 1.118 193 F CA 1.555 59.562 58.000 0.011 0.000 1.202 193 F CB -0.980 38.010 39.000 -0.015 0.000 0.965 193 F HN 0.060 nan 8.300 nan 0.000 0.482 194 A N -0.365 122.343 122.820 -0.187 0.000 1.917 194 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 194 A C 2.298 179.756 177.584 -0.210 0.000 1.182 194 A CA 1.983 53.809 52.037 -0.352 0.000 0.633 194 A CB -1.077 17.682 19.000 -0.402 0.000 0.819 194 A HN 0.625 nan 8.150 nan 0.000 0.448 195 E N -0.807 119.341 120.200 -0.087 0.000 2.072 195 E HA -0.137 4.211 4.350 -0.003 0.000 0.190 195 E C 2.084 178.687 176.600 0.006 0.000 0.982 195 E CA 1.044 57.425 56.400 -0.032 0.000 0.803 195 E CB -0.190 29.557 29.700 0.080 0.000 0.755 195 E HN 0.655 nan 8.360 nan 0.000 0.453 196 M N 0.080 119.720 119.600 0.068 0.000 2.108 196 M HA -0.187 4.291 4.480 -0.003 0.000 0.261 196 M C 2.280 178.603 176.300 0.038 0.000 1.066 196 M CA 1.177 56.534 55.300 0.095 0.000 1.107 196 M CB -0.081 32.644 32.600 0.209 0.000 1.356 196 M HN 0.107 nan 8.290 nan 0.000 0.406 197 V N -0.076 119.828 119.914 -0.016 0.000 2.379 197 V HA -0.191 3.927 4.120 -0.003 0.000 0.245 197 V C 2.512 178.555 176.094 -0.086 0.000 1.044 197 V CA 2.247 64.510 62.300 -0.062 0.000 1.036 197 V CB -0.824 30.889 31.823 -0.183 0.000 0.664 197 V HN 0.639 nan 8.190 nan 0.000 0.453 198 T N -2.693 111.791 114.554 -0.116 0.000 3.057 198 T HA 0.031 4.379 4.350 -0.003 0.000 0.254 198 T C 1.032 175.676 174.700 -0.093 0.000 1.094 198 T CA 0.230 62.257 62.100 -0.121 0.000 1.088 198 T CB -0.086 68.680 68.868 -0.170 0.000 0.934 198 T HN 0.523 nan 8.240 nan 0.000 0.497 199 R N 0.188 120.646 120.500 -0.070 0.000 3.651 199 R HA -0.130 4.208 4.340 -0.003 0.000 0.292 199 R C -0.112 176.154 176.300 -0.057 0.000 1.161 199 R CA 0.507 56.576 56.100 -0.051 0.000 0.787 199 R CB -2.278 27.991 30.300 -0.052 0.000 1.249 199 R HN 0.468 nan 8.270 nan 0.000 0.476 200 R N -0.152 120.298 120.500 -0.083 0.000 2.626 200 R HA 0.596 4.934 4.340 -0.003 0.000 0.274 200 R C -0.753 175.462 176.300 -0.143 0.000 1.031 200 R CA -0.183 55.852 56.100 -0.108 0.000 0.898 200 R CB 1.850 32.065 30.300 -0.142 0.000 1.222 200 R HN 0.208 nan 8.270 nan 0.000 0.455 201 A N 3.419 126.138 122.820 -0.169 0.000 2.540 201 A HA 0.048 4.366 4.320 -0.003 0.000 0.239 201 A C 1.204 178.546 177.584 -0.403 0.000 1.061 201 A CA -0.044 51.838 52.037 -0.258 0.000 0.758 201 A CB 0.235 18.971 19.000 -0.440 0.000 0.991 201 A HN 0.876 nan 8.150 nan 0.000 0.502 202 L N 0.953 121.892 121.223 -0.474 0.000 2.027 202 L HA -0.005 4.333 4.340 -0.003 0.000 0.206 202 L C -0.041 176.352 176.870 -0.794 0.000 1.074 202 L CA 1.408 55.796 54.840 -0.753 0.000 0.745 202 L CB -0.121 41.295 42.059 -1.071 0.000 0.898 202 L HN 0.747 nan 8.230 nan 0.000 0.433 203 F N -0.201 119.532 119.950 -0.362 0.000 2.622 203 F HA 0.327 4.851 4.527 -0.005 0.000 0.338 203 F C -2.177 173.271 175.800 -0.585 0.000 1.334 203 F CA -3.109 54.679 58.000 -0.352 0.000 1.179 203 F CB 0.048 38.946 39.000 -0.170 0.000 1.471 203 F HN -0.086 nan 8.300 nan 0.000 0.576 204 P HA 0.144 nan 4.420 nan 0.000 0.230 204 P C 0.764 177.674 177.300 -0.651 0.000 1.791 204 P CA 0.185 62.392 63.100 -1.487 0.000 1.020 204 P CB 0.211 31.069 31.700 -1.403 0.000 1.977 205 G N 2.035 110.677 108.800 -0.263 0.000 2.398 205 G HA2 0.156 4.114 3.960 -0.003 0.000 0.246 205 G HA3 0.156 4.114 3.960 -0.003 0.000 0.246 205 G C 0.430 175.438 174.900 0.179 0.000 1.289 205 G CA -0.358 44.738 45.100 -0.006 0.000 0.869 205 G HN 0.317 nan 8.290 nan 0.000 0.543 206 D N -0.972 119.482 120.400 0.089 0.000 2.479 206 D HA 0.139 4.777 4.640 -0.003 0.000 0.218 206 D C 0.753 177.078 176.300 0.042 0.000 1.177 206 D CA 0.217 54.285 54.000 0.114 0.000 0.830 206 D CB 0.189 41.050 40.800 0.101 0.000 1.014 206 D HN 0.447 nan 8.370 nan 0.000 0.503 207 S N -1.409 114.293 115.700 0.002 0.000 2.672 207 S HA 0.305 4.773 4.470 -0.003 0.000 0.271 207 S C 0.584 175.143 174.600 -0.068 0.000 1.171 207 S CA -0.821 57.360 58.200 -0.031 0.000 0.817 207 S CB 1.477 64.646 63.200 -0.052 0.000 1.150 207 S HN -0.116 nan 8.310 nan 0.000 0.478 208 E N -0.261 119.888 120.200 -0.086 0.000 2.106 208 E HA -0.082 4.266 4.350 -0.003 0.000 0.192 208 E C 1.452 177.916 176.600 -0.227 0.000 0.984 208 E CA 1.128 57.458 56.400 -0.117 0.000 0.806 208 E CB -0.248 29.399 29.700 -0.089 0.000 0.750 208 E HN 0.498 nan 8.360 nan 0.000 0.458 209 I N 1.608 122.003 120.570 -0.292 0.000 2.584 209 I HA -0.149 4.019 4.170 -0.003 0.000 0.255 209 I C 1.836 177.580 176.117 -0.622 0.000 1.145 209 I CA 1.107 62.066 61.300 -0.569 0.000 1.462 209 I CB -0.053 37.620 38.000 -0.546 0.000 1.102 209 I HN -0.074 nan 8.210 nan 0.000 0.433 210 D N -0.549 119.659 120.400 -0.320 0.000 2.178 210 D HA -0.281 4.357 4.640 -0.003 0.000 0.201 210 D C 2.125 178.299 176.300 -0.211 0.000 0.980 210 D CA 1.214 55.094 54.000 -0.199 0.000 0.842 210 D CB 0.074 40.813 40.800 -0.101 0.000 0.948 210 D HN 0.327 nan 8.370 nan 0.000 0.472 211 Q N -0.455 119.218 119.800 -0.211 0.000 2.049 211 Q HA -0.045 4.293 4.340 -0.003 0.000 0.198 211 Q C 1.926 177.743 176.000 -0.305 0.000 0.971 211 Q CA 0.963 56.660 55.803 -0.177 0.000 0.833 211 Q CB -0.541 28.143 28.738 -0.089 0.000 0.896 211 Q HN 0.321 nan 8.270 nan 0.000 0.434 212 L N -0.396 120.574 121.223 -0.422 0.000 2.046 212 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 212 L C 1.873 178.230 176.870 -0.855 0.000 1.077 212 L CA 1.651 56.084 54.840 -0.678 0.000 0.747 212 L CB -0.694 40.914 42.059 -0.752 0.000 0.896 212 L HN 0.286 nan 8.230 nan 0.000 0.432 213 F N -0.391 119.104 119.950 -0.760 0.000 2.367 213 F HA -0.023 4.501 4.527 -0.004 0.000 0.298 213 F C 2.547 177.951 175.800 -0.660 0.000 1.094 213 F CA 0.571 58.160 58.000 -0.685 0.000 1.409 213 F CB -0.897 37.919 39.000 -0.307 0.000 1.064 213 F HN 0.106 nan 8.300 nan 0.000 0.528 214 R N 0.296 120.611 120.500 -0.308 0.000 2.081 214 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 214 R C 2.251 178.304 176.300 -0.411 0.000 1.131 214 R CA 1.566 57.485 56.100 -0.301 0.000 0.960 214 R CB -0.539 29.659 30.300 -0.170 0.000 0.856 214 R HN 0.236 nan 8.270 nan 0.000 0.436 215 I N 0.101 120.292 120.570 -0.633 0.000 2.163 215 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 215 I C 1.914 178.006 176.117 -0.041 0.000 1.085 215 I CA 1.277 62.149 61.300 -0.714 0.000 1.347 215 I CB -0.363 37.417 38.000 -0.366 0.000 1.044 215 I HN 0.057 nan 8.210 nan 0.000 0.408 216 F N 1.287 121.151 119.950 -0.143 0.000 2.134 216 F HA -0.138 4.387 4.527 -0.004 0.000 0.299 216 F C 2.716 178.419 175.800 -0.161 0.000 1.097 216 F CA 1.210 59.209 58.000 -0.002 0.000 1.264 216 F CB -1.255 37.785 39.000 0.068 0.000 1.001 216 F HN 0.007 nan 8.300 nan 0.000 0.479 217 R N -0.635 119.628 120.500 -0.396 0.000 2.105 217 R HA -0.138 4.200 4.340 -0.003 0.000 0.239 217 R C 2.029 178.236 176.300 -0.155 0.000 1.135 217 R CA 1.985 57.737 56.100 -0.580 0.000 0.967 217 R CB -0.692 29.160 30.300 -0.747 0.000 0.861 217 R HN 0.242 nan 8.270 nan 0.000 0.442 218 T N 0.234 114.760 114.554 -0.047 0.000 2.939 218 T HA 0.039 4.387 4.350 -0.003 0.000 0.254 218 T C 1.223 175.977 174.700 0.091 0.000 1.041 218 T CA 0.600 62.720 62.100 0.033 0.000 1.142 218 T CB 0.153 69.132 68.868 0.183 0.000 0.874 218 T HN -0.017 nan 8.240 nan 0.000 0.452 219 L N 0.499 121.821 121.223 0.165 0.000 2.640 219 L HA 0.458 4.796 4.340 -0.003 0.000 0.230 219 L C 1.147 178.225 176.870 0.347 0.000 1.123 219 L CA 0.307 55.291 54.840 0.240 0.000 0.900 219 L CB -0.727 41.435 42.059 0.172 0.000 1.146 219 L HN 0.427 nan 8.230 nan 0.000 0.484 220 G N -0.486 108.500 108.800 0.309 0.000 2.777 220 G HA2 -0.205 3.752 3.960 -0.003 0.000 0.686 220 G HA3 -0.205 3.752 3.960 -0.003 0.000 0.686 220 G C -0.083 174.958 174.900 0.234 0.000 1.177 220 G CA -0.510 44.766 45.100 0.292 0.000 0.775 220 G HN -0.023 nan 8.290 nan 0.000 0.613 221 T N 5.021 119.627 114.554 0.086 0.000 2.867 221 T HA 0.428 4.776 4.350 -0.003 0.000 0.297 221 T C -1.325 173.176 174.700 -0.333 0.000 0.989 221 T CA 0.359 62.244 62.100 -0.358 0.000 1.159 221 T CB 0.945 69.688 68.868 -0.208 0.000 0.928 221 T HN 0.631 nan 8.240 nan 0.000 0.538 222 P HA 0.323 nan 4.420 nan 0.000 0.275 222 P C -0.892 176.305 177.300 -0.170 0.000 1.228 222 P CA -0.419 62.405 63.100 -0.459 0.000 0.786 222 P CB 0.844 32.079 31.700 -0.774 0.000 0.927 223 D N 0.022 120.382 120.400 -0.066 0.000 2.732 223 D HA 0.166 4.804 4.640 -0.003 0.000 0.292 223 D C 0.728 177.005 176.300 -0.038 0.000 1.135 223 D CA -0.599 53.371 54.000 -0.051 0.000 1.071 223 D CB 0.232 41.024 40.800 -0.014 0.000 1.457 223 D HN 0.106 nan 8.370 nan 0.000 0.547 224 E N -0.461 119.701 120.200 -0.065 0.000 2.268 224 E HA -0.029 4.319 4.350 -0.003 0.000 0.195 224 E C 1.947 178.560 176.600 0.022 0.000 0.995 224 E CA 0.477 56.851 56.400 -0.043 0.000 0.836 224 E CB -0.050 29.608 29.700 -0.069 0.000 0.763 224 E HN 0.337 nan 8.360 nan 0.000 0.491 225 V N 1.194 121.126 119.914 0.031 0.000 2.270 225 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 225 V C 2.590 178.733 176.094 0.082 0.000 1.043 225 V CA 1.853 64.182 62.300 0.047 0.000 1.014 225 V CB -0.660 31.189 31.823 0.043 0.000 0.645 225 V HN 0.231 nan 8.190 nan 0.000 0.447 226 V N -4.784 115.199 119.914 0.116 0.000 3.129 226 V HA 0.059 4.177 4.120 -0.003 0.000 0.259 226 V C 0.780 177.023 176.094 0.249 0.000 1.116 226 V CA 0.487 62.887 62.300 0.166 0.000 1.127 226 V CB -0.057 31.895 31.823 0.215 0.000 0.742 226 V HN 0.608 nan 8.190 nan 0.000 0.474 227 W N 2.088 123.389 121.300 0.002 0.000 2.073 227 W HA 0.576 5.234 4.660 -0.004 0.000 0.295 227 W C -3.395 173.102 176.519 -0.038 0.000 1.005 227 W CA -3.253 54.093 57.345 0.001 0.000 1.451 227 W CB 0.775 30.227 29.460 -0.013 0.000 1.515 227 W HN 0.096 nan 8.180 nan 0.000 0.341 228 P HA 0.241 nan 4.420 nan 0.000 0.263 228 P C 0.883 178.206 177.300 0.039 0.000 1.195 228 P CA 2.456 65.613 63.100 0.095 0.000 0.762 228 P CB 0.777 32.536 31.700 0.099 0.000 0.799 229 G N 2.040 110.772 108.800 -0.114 0.000 2.213 229 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.226 229 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.226 229 G C 1.012 175.664 174.900 -0.414 0.000 0.992 229 G CA 0.132 45.123 45.100 -0.183 0.000 0.632 229 G HN 0.497 nan 8.290 nan 0.000 0.511 230 V N 1.938 121.461 119.914 -0.652 0.000 2.332 230 V HA -0.119 3.999 4.120 -0.003 0.000 0.248 230 V C 2.986 178.555 176.094 -0.875 0.000 1.055 230 V CA 3.994 65.680 62.300 -1.025 0.000 1.038 230 V CB -0.536 30.631 31.823 -1.092 0.000 0.651 230 V HN 1.127 nan 8.190 nan 0.000 0.450 231 T N -3.140 110.891 114.554 -0.871 0.000 3.118 231 T HA 0.001 4.349 4.350 -0.003 0.000 0.260 231 T C 1.422 175.757 174.700 -0.608 0.000 1.139 231 T CA 1.181 62.523 62.100 -1.263 0.000 1.085 231 T CB -0.160 68.242 68.868 -0.776 0.000 0.934 231 T HN 0.500 nan 8.240 nan 0.000 0.518 232 S N 0.554 116.024 115.700 -0.382 0.000 2.554 232 S HA 0.425 4.893 4.470 -0.003 0.000 0.226 232 S C 0.525 175.048 174.600 -0.127 0.000 0.980 232 S CA -0.466 57.623 58.200 -0.186 0.000 0.939 232 S CB -0.194 62.921 63.200 -0.141 0.000 0.832 232 S HN 0.478 nan 8.310 nan 0.000 0.486 233 M N 1.856 121.360 119.600 -0.161 0.000 2.226 233 M HA 0.187 4.665 4.480 -0.003 0.000 0.324 233 M C -1.680 174.629 176.300 0.015 0.000 1.112 233 M CA -1.893 53.363 55.300 -0.073 0.000 1.176 233 M CB 0.124 32.650 32.600 -0.124 0.000 1.430 233 M HN -0.144 nan 8.290 nan 0.000 0.462 234 P HA -0.127 nan 4.420 nan 0.000 0.218 234 P C 0.018 177.346 177.300 0.046 0.000 1.148 234 P CA 1.359 64.478 63.100 0.031 0.000 0.822 234 P CB 0.212 31.927 31.700 0.026 0.000 0.784 235 D N -3.233 117.215 120.400 0.080 0.000 2.462 235 D HA 0.058 4.696 4.640 -0.003 0.000 0.221 235 D C -0.048 176.330 176.300 0.129 0.000 1.173 235 D CA -0.359 53.693 54.000 0.087 0.000 0.831 235 D CB -0.316 40.544 40.800 0.101 0.000 1.001 235 D HN 0.196 nan 8.370 nan 0.000 0.499 236 Y N 2.343 122.638 120.300 -0.008 0.000 2.359 236 Y HA 0.171 4.719 4.550 -0.003 0.000 0.330 236 Y C -0.068 175.604 175.900 -0.379 0.000 1.143 236 Y CA -0.035 58.017 58.100 -0.080 0.000 1.318 236 Y CB 0.542 38.955 38.460 -0.079 0.000 1.234 236 Y HN -0.359 nan 8.280 nan 0.000 0.522 237 K N 7.465 126.871 120.400 -1.657 0.000 2.426 237 K HA 0.263 4.581 4.320 -0.003 0.000 0.254 237 K C -2.475 173.396 176.600 -1.216 0.000 0.936 237 K CA -1.878 53.716 56.287 -1.155 0.000 0.801 237 K CB 1.782 33.717 32.500 -0.941 0.000 1.139 237 K HN 0.384 nan 8.250 nan 0.000 0.424 238 P HA -0.159 nan 4.420 nan 0.000 0.221 238 P C 0.971 178.134 177.300 -0.228 0.000 1.145 238 P CA 1.131 64.101 63.100 -0.217 0.000 0.795 238 P CB 0.217 31.887 31.700 -0.050 0.000 0.775 239 S N -2.490 113.043 115.700 -0.277 0.000 2.607 239 S HA 0.004 4.471 4.470 -0.003 0.000 0.224 239 S C 0.595 175.163 174.600 -0.052 0.000 0.969 239 S CA -0.252 57.858 58.200 -0.150 0.000 0.927 239 S CB -1.156 61.978 63.200 -0.109 0.000 0.772 239 S HN -0.142 nan 8.310 nan 0.000 0.533 240 F N 3.688 123.555 119.950 -0.139 0.000 2.629 240 F HA 0.275 4.800 4.527 -0.003 0.000 0.377 240 F C -2.043 173.591 175.800 -0.277 0.000 1.101 240 F CA -2.485 55.452 58.000 -0.106 0.000 1.301 240 F CB -0.704 38.273 39.000 -0.039 0.000 1.062 240 F HN 0.069 nan 8.300 nan 0.000 0.583 241 P HA 0.036 nan 4.420 nan 0.000 0.268 241 P C -0.716 176.185 177.300 -0.665 0.000 1.205 241 P CA -0.150 62.528 63.100 -0.703 0.000 0.771 241 P CB 0.424 31.282 31.700 -1.403 0.000 0.858 242 K N 3.185 123.279 120.400 -0.510 0.000 2.257 242 K HA 0.208 4.526 4.320 -0.003 0.000 0.270 242 K C -0.340 176.099 176.600 -0.268 0.000 1.098 242 K CA -0.124 56.001 56.287 -0.270 0.000 0.943 242 K CB 0.634 33.045 32.500 -0.147 0.000 1.316 242 K HN 0.515 nan 8.250 nan 0.000 0.447 243 W N 1.105 122.375 121.300 -0.050 0.000 2.316 243 W HA 0.302 4.958 4.660 -0.006 0.000 0.321 243 W C 0.560 177.086 176.519 0.011 0.000 1.203 243 W CA -0.913 56.425 57.345 -0.012 0.000 1.214 243 W CB 1.030 30.498 29.460 0.014 0.000 1.169 243 W HN 0.453 nan 8.180 nan 0.000 0.561 244 A N 3.487 126.461 122.820 0.255 0.000 2.407 244 A HA 0.257 4.575 4.320 -0.003 0.000 0.248 244 A C 0.434 178.130 177.584 0.188 0.000 1.082 244 A CA -0.424 51.719 52.037 0.177 0.000 0.785 244 A CB 0.204 19.280 19.000 0.126 0.000 1.020 244 A HN 0.693 nan 8.150 nan 0.000 0.489 245 R N 1.614 122.215 120.500 0.168 0.000 2.489 245 R HA 0.093 4.431 4.340 -0.003 0.000 0.287 245 R C -0.127 176.250 176.300 0.127 0.000 1.053 245 R CA 0.214 56.416 56.100 0.169 0.000 1.036 245 R CB 0.232 30.644 30.300 0.187 0.000 0.966 245 R HN 0.858 nan 8.270 nan 0.000 0.432 246 Q N 2.054 121.914 119.800 0.100 0.000 2.312 246 Q HA 0.062 4.400 4.340 -0.003 0.000 0.236 246 Q C -0.595 175.459 176.000 0.090 0.000 0.965 246 Q CA -0.608 55.230 55.803 0.058 0.000 0.894 246 Q CB 1.009 29.741 28.738 -0.009 0.000 1.225 246 Q HN 0.638 nan 8.270 nan 0.000 0.478 247 D N -0.020 120.424 120.400 0.074 0.000 2.339 247 D HA 0.015 4.653 4.640 -0.003 0.000 0.245 247 D C -0.156 176.201 176.300 0.094 0.000 1.115 247 D CA -0.247 53.828 54.000 0.126 0.000 0.917 247 D CB 0.473 41.323 40.800 0.082 0.000 1.192 247 D HN 0.354 nan 8.370 nan 0.000 0.428 248 F N 0.114 120.032 119.950 -0.053 0.000 2.558 248 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 248 F C 2.586 178.327 175.800 -0.100 0.000 1.119 248 F CA 0.702 58.647 58.000 -0.092 0.000 1.451 248 F CB -0.407 38.527 39.000 -0.110 0.000 1.091 248 F HN 0.407 nan 8.300 nan 0.000 0.563 249 S N -0.128 115.619 115.700 0.078 0.000 2.383 249 S HA -0.297 4.171 4.470 -0.003 0.000 0.229 249 S C 2.057 176.628 174.600 -0.048 0.000 1.030 249 S CA 1.533 59.737 58.200 0.007 0.000 1.002 249 S CB -0.599 62.611 63.200 0.015 0.000 0.829 249 S HN 0.501 nan 8.310 nan 0.000 0.467 250 K N 0.580 120.940 120.400 -0.066 0.000 2.305 250 K HA 0.149 4.466 4.320 -0.003 0.000 0.199 250 K C 1.707 178.209 176.600 -0.163 0.000 1.047 250 K CA 0.658 56.887 56.287 -0.096 0.000 0.976 250 K CB 0.026 32.480 32.500 -0.076 0.000 0.765 250 K HN 0.330 nan 8.250 nan 0.000 0.474 251 V N 0.816 120.581 119.914 -0.249 0.000 2.379 251 V HA -0.081 4.036 4.120 -0.003 0.000 0.243 251 V C 1.181 177.070 176.094 -0.342 0.000 1.035 251 V CA 1.271 63.347 62.300 -0.374 0.000 1.035 251 V CB 0.978 32.388 31.823 -0.689 0.000 0.673 251 V HN 0.334 nan 8.190 nan 0.000 0.457 252 V N -1.509 118.228 119.914 -0.297 0.000 2.562 252 V HA 0.485 4.603 4.120 -0.003 0.000 0.274 252 V C -2.785 173.198 176.094 -0.184 0.000 1.075 252 V CA -1.800 60.339 62.300 -0.267 0.000 1.204 252 V CB 0.425 32.043 31.823 -0.343 0.000 1.478 252 V HN 0.275 nan 8.190 nan 0.000 0.622 253 P HA 0.487 nan 4.420 nan 0.000 0.279 253 P C -2.683 174.558 177.300 -0.097 0.000 1.239 253 P CA -1.351 61.690 63.100 -0.099 0.000 0.789 253 P CB 1.417 33.069 31.700 -0.080 0.000 0.933 254 P HA 0.261 nan 4.420 nan 0.000 0.249 254 P C -0.506 176.771 177.300 -0.039 0.000 1.846 254 P CA -0.721 62.349 63.100 -0.050 0.000 1.138 254 P CB 0.188 31.868 31.700 -0.033 0.000 1.840 255 L N 2.301 123.482 121.223 -0.071 0.000 2.453 255 L HA 0.183 4.520 4.340 -0.003 0.000 0.272 255 L C 0.473 177.329 176.870 -0.022 0.000 1.182 255 L CA 0.210 55.013 54.840 -0.062 0.000 0.858 255 L CB -0.114 41.833 42.059 -0.187 0.000 1.120 255 L HN 0.141 nan 8.230 nan 0.000 0.474 256 D N 2.090 122.515 120.400 0.043 0.000 2.363 256 D HA -0.014 4.624 4.640 -0.003 0.000 0.240 256 D C 0.807 177.130 176.300 0.038 0.000 1.236 256 D CA -0.088 53.948 54.000 0.059 0.000 0.927 256 D CB 0.507 41.375 40.800 0.113 0.000 1.150 256 D HN 0.624 nan 8.370 nan 0.000 0.458 257 E N -0.304 119.921 120.200 0.042 0.000 2.118 257 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 257 E C 1.146 177.770 176.600 0.040 0.000 0.992 257 E CA 1.482 57.898 56.400 0.025 0.000 0.804 257 E CB -0.256 29.460 29.700 0.027 0.000 0.741 257 E HN 0.483 nan 8.360 nan 0.000 0.458 258 D N -0.879 119.590 120.400 0.114 0.000 2.097 258 D HA -0.111 4.527 4.640 -0.003 0.000 0.195 258 D C 1.829 178.132 176.300 0.005 0.000 0.989 258 D CA 1.528 55.658 54.000 0.217 0.000 0.827 258 D CB -0.661 40.357 40.800 0.363 0.000 0.966 258 D HN 0.377 nan 8.370 nan 0.000 0.456 259 G N 0.523 109.184 108.800 -0.231 0.000 2.402 259 G HA2 -0.249 3.708 3.960 -0.003 0.000 0.216 259 G HA3 -0.249 3.708 3.960 -0.003 0.000 0.216 259 G C 1.753 176.390 174.900 -0.439 0.000 1.162 259 G CA 0.275 44.844 45.100 -0.886 0.000 0.777 259 G HN 0.214 nan 8.290 nan 0.000 0.539 260 R N 0.223 120.581 120.500 -0.236 0.000 2.092 260 R HA -0.023 4.315 4.340 -0.003 0.000 0.231 260 R C 2.895 179.070 176.300 -0.209 0.000 1.119 260 R CA 1.299 57.310 56.100 -0.149 0.000 0.970 260 R CB -0.334 29.941 30.300 -0.041 0.000 0.864 260 R HN 0.419 nan 8.270 nan 0.000 0.440 261 S N 0.887 116.494 115.700 -0.155 0.000 2.368 261 S HA -0.104 4.364 4.470 -0.003 0.000 0.224 261 S C 1.896 176.398 174.600 -0.164 0.000 1.029 261 S CA 0.853 58.984 58.200 -0.115 0.000 0.988 261 S CB -0.096 63.146 63.200 0.070 0.000 0.838 261 S HN 0.233 nan 8.310 nan 0.000 0.462 262 L N 1.492 122.496 121.223 -0.365 0.000 2.027 262 L HA 0.129 4.467 4.340 -0.003 0.000 0.206 262 L C 2.167 178.880 176.870 -0.263 0.000 1.074 262 L CA 1.796 56.291 54.840 -0.576 0.000 0.745 262 L CB -1.074 40.425 42.059 -0.934 0.000 0.898 262 L HN 0.455 nan 8.230 nan 0.000 0.433 263 L N -0.914 120.204 121.223 -0.175 0.000 2.079 263 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 263 L C 2.665 179.425 176.870 -0.184 0.000 1.081 263 L CA 2.120 56.914 54.840 -0.076 0.000 0.752 263 L CB -0.959 41.039 42.059 -0.101 0.000 0.896 263 L HN 0.459 nan 8.230 nan 0.000 0.433 264 S N -1.111 114.335 115.700 -0.424 0.000 2.370 264 S HA -0.243 4.225 4.470 -0.003 0.000 0.226 264 S C 1.915 176.128 174.600 -0.645 0.000 1.033 264 S CA 1.600 59.370 58.200 -0.717 0.000 1.011 264 S CB -0.245 62.423 63.200 -0.887 0.000 0.852 264 S HN 0.702 nan 8.310 nan 0.000 0.457 265 Q N -0.371 119.145 119.800 -0.474 0.000 2.297 265 Q HA 0.066 4.404 4.340 -0.003 0.000 0.204 265 Q C 2.023 177.895 176.000 -0.213 0.000 0.962 265 Q CA 0.989 56.535 55.803 -0.427 0.000 0.879 265 Q CB -0.143 28.534 28.738 -0.102 0.000 0.947 265 Q HN 0.595 nan 8.270 nan 0.000 0.462 266 M N -0.470 119.037 119.600 -0.154 0.000 2.447 266 M HA -0.034 4.444 4.480 -0.003 0.000 0.264 266 M C 0.574 176.843 176.300 -0.051 0.000 1.095 266 M CA 0.594 55.870 55.300 -0.040 0.000 1.125 266 M CB 0.481 33.072 32.600 -0.015 0.000 1.389 266 M HN 0.093 nan 8.290 nan 0.000 0.459 267 L N -1.039 120.082 121.223 -0.169 0.000 2.818 267 L HA 0.217 4.555 4.340 -0.003 0.000 0.243 267 L C 0.004 176.871 176.870 -0.004 0.000 1.185 267 L CA 0.094 54.803 54.840 -0.218 0.000 0.988 267 L CB -1.270 40.603 42.059 -0.309 0.000 1.292 267 L HN 0.144 nan 8.230 nan 0.000 0.519 268 H N -1.788 117.306 119.070 0.039 0.000 3.034 268 H HA -0.086 4.467 4.556 -0.003 0.000 0.324 268 H C 0.671 176.000 175.328 0.002 0.000 1.015 268 H CA 0.197 56.254 56.048 0.014 0.000 1.429 268 H CB 0.830 30.595 29.762 0.005 0.000 1.429 268 H HN 0.052 nan 8.280 nan 0.000 0.585 269 Y N 0.868 121.231 120.300 0.106 0.000 2.097 269 Y HA -0.226 4.322 4.550 -0.004 0.000 0.282 269 Y C 1.519 176.813 175.900 -1.009 0.000 1.152 269 Y CA 1.549 59.446 58.100 -0.339 0.000 1.136 269 Y CB -0.103 38.266 38.460 -0.152 0.000 0.975 269 Y HN 0.652 nan 8.280 nan 0.000 0.498 270 D N 0.618 120.641 120.400 -0.628 0.000 2.358 270 D HA 0.023 4.661 4.640 -0.003 0.000 0.258 270 D C -1.988 174.114 176.300 -0.331 0.000 1.223 270 D CA -1.851 51.672 54.000 -0.794 0.000 0.886 270 D CB 1.260 41.888 40.800 -0.287 0.000 1.120 270 D HN 0.043 nan 8.370 nan 0.000 0.482 271 P HA -0.073 nan 4.420 nan 0.000 0.222 271 P C 0.327 177.644 177.300 0.027 0.000 1.147 271 P CA 0.950 64.030 63.100 -0.034 0.000 0.790 271 P CB 0.254 31.983 31.700 0.049 0.000 0.780 272 N N -0.680 118.032 118.700 0.021 0.000 2.416 272 N HA -0.019 4.719 4.740 -0.003 0.000 0.177 272 N C 1.387 176.912 175.510 0.025 0.000 1.036 272 N CA 0.667 53.741 53.050 0.040 0.000 0.901 272 N CB -0.240 38.280 38.487 0.055 0.000 0.976 272 N HN 0.178 nan 8.380 nan 0.000 0.444 273 K N 0.227 120.619 120.400 -0.013 0.000 2.356 273 K HA 0.114 4.432 4.320 -0.003 0.000 0.195 273 K C 0.430 177.093 176.600 0.105 0.000 1.037 273 K CA -0.152 56.111 56.287 -0.041 0.000 1.014 273 K CB 0.416 32.764 32.500 -0.253 0.000 0.815 273 K HN 0.069 nan 8.250 nan 0.000 0.507 274 R N 2.096 122.680 120.500 0.140 0.000 2.570 274 R HA 0.074 4.412 4.340 -0.003 0.000 0.277 274 R C 0.027 176.430 176.300 0.172 0.000 1.039 274 R CA -0.029 56.197 56.100 0.211 0.000 1.065 274 R CB 0.258 30.659 30.300 0.168 0.000 0.964 274 R HN 0.102 nan 8.270 nan 0.000 0.428 275 I N 3.194 123.865 120.570 0.169 0.000 2.813 275 I HA -0.075 4.093 4.170 -0.003 0.000 0.287 275 I C 0.363 176.563 176.117 0.139 0.000 1.196 275 I CA 0.431 61.817 61.300 0.144 0.000 1.421 275 I CB 0.768 38.847 38.000 0.132 0.000 1.365 275 I HN 0.815 nan 8.210 nan 0.000 0.591 276 S N 5.697 121.477 115.700 0.133 0.000 2.645 276 S HA 0.427 4.895 4.470 -0.003 0.000 0.266 276 S C 0.978 175.665 174.600 0.143 0.000 1.258 276 S CA -0.208 58.078 58.200 0.142 0.000 0.990 276 S CB 1.578 64.852 63.200 0.124 0.000 0.967 276 S HN 0.799 nan 8.310 nan 0.000 0.556 277 A N 0.993 123.908 122.820 0.159 0.000 1.898 277 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 277 A C 2.188 179.807 177.584 0.058 0.000 1.181 277 A CA 1.474 53.567 52.037 0.093 0.000 0.620 277 A CB -0.896 18.132 19.000 0.046 0.000 0.819 277 A HN 0.886 nan 8.150 nan 0.000 0.442 278 K N -0.402 120.041 120.400 0.071 0.000 2.032 278 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 278 K C 2.222 178.873 176.600 0.086 0.000 1.048 278 K CA 1.264 57.585 56.287 0.057 0.000 0.927 278 K CB -0.306 32.233 32.500 0.065 0.000 0.712 278 K HN 0.404 nan 8.250 nan 0.000 0.441 279 A N 0.960 123.846 122.820 0.109 0.000 1.933 279 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 279 A C 2.264 179.963 177.584 0.193 0.000 1.175 279 A CA 1.814 53.932 52.037 0.137 0.000 0.628 279 A CB -0.607 18.470 19.000 0.129 0.000 0.814 279 A HN 0.448 nan 8.150 nan 0.000 0.444 280 A N -0.152 122.783 122.820 0.192 0.000 1.940 280 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 280 A C 2.098 179.916 177.584 0.390 0.000 1.176 280 A CA 1.523 53.722 52.037 0.270 0.000 0.631 280 A CB -0.602 18.518 19.000 0.201 0.000 0.814 280 A HN 0.492 nan 8.150 nan 0.000 0.446 281 L N -1.129 120.217 121.223 0.205 0.000 2.191 281 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 281 L C 2.669 179.774 176.870 0.391 0.000 1.103 281 L CA 0.908 55.846 54.840 0.163 0.000 0.769 281 L CB -0.298 41.717 42.059 -0.074 0.000 0.908 281 L HN 0.428 nan 8.230 nan 0.000 0.438 282 A N -2.324 120.684 122.820 0.314 0.000 2.251 282 A HA -0.033 4.285 4.320 -0.003 0.000 0.209 282 A C 0.914 178.684 177.584 0.310 0.000 1.187 282 A CA -0.164 52.039 52.037 0.276 0.000 0.823 282 A CB -0.616 18.488 19.000 0.173 0.000 0.846 282 A HN 0.299 nan 8.150 nan 0.000 0.486 283 H N 0.693 119.946 119.070 0.305 0.000 2.871 283 H HA 0.075 4.628 4.556 -0.003 0.000 0.355 283 H C -1.701 173.729 175.328 0.170 0.000 1.092 283 H CA -0.939 55.236 56.048 0.212 0.000 1.420 283 H CB 1.128 31.005 29.762 0.191 0.000 1.400 283 H HN 0.016 nan 8.280 nan 0.000 0.604 284 P HA -0.163 nan 4.420 nan 0.000 0.221 284 P C 1.404 178.787 177.300 0.139 0.000 1.145 284 P CA 0.806 63.922 63.100 0.027 0.000 0.795 284 P CB -0.214 31.427 31.700 -0.097 0.000 0.775 285 F N -0.327 119.703 119.950 0.134 0.000 2.192 285 F HA -0.159 4.366 4.527 -0.003 0.000 0.301 285 F C 1.273 176.833 175.800 -0.400 0.000 1.079 285 F CA 1.400 59.287 58.000 -0.188 0.000 1.303 285 F CB -0.547 38.208 39.000 -0.409 0.000 1.024 285 F HN -0.184 nan 8.300 nan 0.000 0.494 286 F N -0.214 119.785 119.950 0.081 0.000 2.660 286 F HA 0.173 4.698 4.527 -0.003 0.000 0.302 286 F C 2.083 177.780 175.800 -0.173 0.000 1.103 286 F CA -0.144 57.773 58.000 -0.139 0.000 1.340 286 F CB -1.114 37.881 39.000 -0.008 0.000 1.048 286 F HN 0.047 nan 8.300 nan 0.000 0.551 287 Q N 0.942 120.742 119.800 0.001 0.000 2.084 287 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 287 Q C 0.780 176.735 176.000 -0.074 0.000 0.978 287 Q CA 1.793 57.584 55.803 -0.020 0.000 0.844 287 Q CB -0.031 28.699 28.738 -0.014 0.000 0.898 287 Q HN 0.454 nan 8.270 nan 0.000 0.426 288 D N -0.368 119.961 120.400 -0.119 0.000 2.587 288 D HA 0.037 4.675 4.640 -0.003 0.000 0.233 288 D C 0.064 176.263 176.300 -0.167 0.000 1.213 288 D CA -0.259 53.664 54.000 -0.129 0.000 0.827 288 D CB -0.102 40.629 40.800 -0.116 0.000 1.006 288 D HN -0.061 nan 8.370 nan 0.000 0.490 289 V N 1.250 121.038 119.914 -0.209 0.000 2.740 289 V HA 0.379 4.497 4.120 -0.003 0.000 0.303 289 V C 0.359 176.326 176.094 -0.211 0.000 1.054 289 V CA 0.712 62.858 62.300 -0.258 0.000 1.106 289 V CB 0.892 32.428 31.823 -0.478 0.000 0.957 289 V HN 0.636 nan 8.190 nan 0.000 0.486 290 T N 3.370 117.829 114.554 -0.159 0.000 2.838 290 T HA 0.483 4.831 4.350 -0.003 0.000 0.292 290 T C -0.711 173.943 174.700 -0.076 0.000 1.113 290 T CA -0.900 61.137 62.100 -0.106 0.000 1.008 290 T CB 1.713 70.532 68.868 -0.081 0.000 1.259 290 T HN 0.681 nan 8.240 nan 0.000 0.520 291 K N 2.143 122.515 120.400 -0.046 0.000 2.540 291 K HA 0.436 4.753 4.320 -0.003 0.000 0.218 291 K C -2.519 174.065 176.600 -0.028 0.000 1.017 291 K CA -1.720 54.553 56.287 -0.023 0.000 1.029 291 K CB 0.507 33.011 32.500 0.006 0.000 1.348 291 K HN 0.475 nan 8.250 nan 0.000 0.508 292 P HA 0.053 nan 4.420 nan 0.000 0.276 292 P C -0.621 176.662 177.300 -0.028 0.000 1.261 292 P CA -0.725 62.352 63.100 -0.038 0.000 0.800 292 P CB 0.822 32.493 31.700 -0.049 0.000 1.066 293 V N -0.018 119.891 119.914 -0.008 0.000 2.432 293 V HA 0.471 4.589 4.120 -0.003 0.000 0.275 293 V C -2.218 173.892 176.094 0.026 0.000 1.043 293 V CA -1.793 60.509 62.300 0.003 0.000 0.925 293 V CB 0.398 32.224 31.823 0.004 0.000 0.985 293 V HN 0.493 nan 8.190 nan 0.000 0.466 294 P HA 0.191 nan 4.420 nan 0.000 0.274 294 P C -0.870 176.509 177.300 0.132 0.000 1.246 294 P CA -0.206 62.944 63.100 0.084 0.000 0.795 294 P CB 0.489 32.120 31.700 -0.115 0.000 1.006 295 H N 2.130 121.302 119.070 0.170 0.000 2.787 295 H HA 0.312 4.866 4.556 -0.003 0.000 0.275 295 H C -1.108 174.339 175.328 0.200 0.000 1.183 295 H CA -0.482 55.652 56.048 0.143 0.000 1.290 295 H CB -0.082 29.757 29.762 0.129 0.000 1.438 295 H HN 0.138 nan 8.280 nan 0.000 0.487 296 L N 5.684 126.904 121.223 -0.005 0.000 2.295 296 L HA 0.316 4.654 4.340 -0.003 0.000 0.285 296 L C 0.218 177.080 176.870 -0.013 0.000 1.035 296 L CA -0.492 54.374 54.840 0.043 0.000 0.806 296 L CB 1.234 43.258 42.059 -0.059 0.000 1.214 296 L HN 0.428 nan 8.230 nan 0.000 0.426 297 R N 4.625 125.187 120.500 0.103 0.000 2.272 297 R HA 0.557 4.894 4.340 -0.003 0.000 0.323 297 R C -0.924 175.420 176.300 0.073 0.000 1.002 297 R CA -0.379 55.768 56.100 0.077 0.000 0.900 297 R CB 0.169 30.555 30.300 0.142 0.000 1.151 297 R HN 0.561 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.245 121.223 0.037 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 298 L CA 0.000 54.877 54.840 0.061 0.000 0.813 298 L CB 0.000 42.078 42.059 0.032 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502