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 3gd5_1_C DATA FIRST_RESID 10 DATA SEQUENCE TRFRPDLLSL DDLDEAQLHA LLTLAHQLKR GERVANLHGK VLGLVFLKAS DATA SEQUENCE TRTRVSFTVA MYQLGGQVID LXXXXXXXXX XEPVRDTARV LGRYVDGLAI DATA SEQUENCE RTFAQTELEE YAHYAGIPVI NALTDHEHPC QVVADLLTIR ENFGRLAGLK DATA SEQUENCE LAYVGDGNNV AHSLLLGCAK VGMSIAVATP EGFTPDPAVS ARASEIAGRT DATA SEQUENCE GAEVQILRDP FEAARGAHIL YTDVWTXXXX XXXXXHRLQL FEQYQINAAL DATA SEQUENCE LNCAAAEAIV LHCLPAHRGE EITDEVMEGP RSRIWDEAEN RLHAQKAVLA DATA SEQUENCE ALMG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.519 174.700 -0.301 0.000 1.109 10 T CA 0.000 61.973 62.100 -0.212 0.000 1.349 10 T CB 0.000 68.672 68.868 -0.327 0.000 0.612 11 R N 1.441 121.750 120.500 -0.318 0.000 2.407 11 R HA 0.682 5.022 4.340 -0.001 0.000 0.303 11 R C -1.010 175.064 176.300 -0.377 0.000 0.981 11 R CA -0.578 55.394 56.100 -0.215 0.000 0.905 11 R CB 1.037 31.283 30.300 -0.090 0.000 1.099 11 R HN 0.411 nan 8.270 nan 0.000 0.459 12 F N 0.864 120.826 119.950 0.020 0.000 2.507 12 F HA 0.458 4.985 4.527 -0.001 0.000 0.327 12 F C 1.213 177.022 175.800 0.016 0.000 1.068 12 F CA -0.945 57.067 58.000 0.020 0.000 0.965 12 F CB 1.053 40.069 39.000 0.026 0.000 1.192 12 F HN 0.171 nan 8.300 nan 0.000 0.476 13 R N 1.717 122.339 120.500 0.205 0.000 2.784 13 R HA 0.088 4.428 4.340 -0.001 0.000 0.266 13 R C -1.571 174.802 176.300 0.122 0.000 1.044 13 R CA -1.033 55.138 56.100 0.117 0.000 1.151 13 R CB 0.008 30.362 30.300 0.090 0.000 1.037 13 R HN 0.341 nan 8.270 nan 0.000 0.478 14 P HA -0.133 nan 4.420 nan 0.000 0.216 14 P C -0.531 176.799 177.300 0.049 0.000 1.150 14 P CA 1.552 64.685 63.100 0.055 0.000 0.837 14 P CB 0.291 32.007 31.700 0.027 0.000 0.786 15 D N -1.539 118.891 120.400 0.050 0.000 2.450 15 D HA 0.395 5.034 4.640 -0.001 0.000 0.238 15 D C -0.741 175.592 176.300 0.056 0.000 1.020 15 D CA -0.475 53.553 54.000 0.045 0.000 1.010 15 D CB 1.855 42.680 40.800 0.040 0.000 1.342 15 D HN -0.218 nan 8.370 nan 0.000 0.530 16 L N 1.781 123.034 121.223 0.051 0.000 2.457 16 L HA 0.155 4.494 4.340 -0.001 0.000 0.252 16 L C -0.300 176.610 176.870 0.066 0.000 1.132 16 L CA -0.199 54.678 54.840 0.061 0.000 0.938 16 L CB 0.592 42.685 42.059 0.057 0.000 1.246 16 L HN 0.215 nan 8.230 nan 0.000 0.476 17 L N 0.659 121.921 121.223 0.066 0.000 2.298 17 L HA 0.392 4.732 4.340 -0.001 0.000 0.209 17 L C 0.931 177.853 176.870 0.085 0.000 1.084 17 L CA 0.826 55.709 54.840 0.071 0.000 0.816 17 L CB -0.318 41.782 42.059 0.067 0.000 0.967 17 L HN 0.603 nan 8.230 nan 0.000 0.460 18 S N -2.004 113.745 115.700 0.081 0.000 2.564 18 S HA 0.330 4.799 4.470 -0.001 0.000 0.274 18 S C 0.442 175.081 174.600 0.065 0.000 1.124 18 S CA -0.573 57.678 58.200 0.085 0.000 0.869 18 S CB 1.109 64.365 63.200 0.093 0.000 1.105 18 S HN -0.029 nan 8.310 nan 0.000 0.472 19 L N 2.447 123.700 121.223 0.050 0.000 2.191 19 L HA 0.118 4.458 4.340 -0.001 0.000 0.212 19 L C 1.702 178.591 176.870 0.033 0.000 1.103 19 L CA 1.880 56.741 54.840 0.034 0.000 0.769 19 L CB -0.620 41.445 42.059 0.010 0.000 0.908 19 L HN 0.878 nan 8.230 nan 0.000 0.438 20 D N -0.796 119.623 120.400 0.032 0.000 2.392 20 D HA -0.136 4.503 4.640 -0.001 0.000 0.228 20 D C 1.218 177.540 176.300 0.036 0.000 1.003 20 D CA 0.433 54.449 54.000 0.027 0.000 0.917 20 D CB -0.041 40.773 40.800 0.024 0.000 0.890 20 D HN 0.344 nan 8.370 nan 0.000 0.532 21 D N -0.739 119.691 120.400 0.051 0.000 2.347 21 D HA 0.044 4.683 4.640 -0.001 0.000 0.213 21 D C 0.241 176.587 176.300 0.077 0.000 0.985 21 D CA 0.269 54.305 54.000 0.061 0.000 0.879 21 D CB 0.455 41.298 40.800 0.071 0.000 0.919 21 D HN 0.296 nan 8.370 nan 0.000 0.526 22 L N 1.593 122.860 121.223 0.074 0.000 2.322 22 L HA 0.265 4.605 4.340 -0.001 0.000 0.281 22 L C 0.133 177.027 176.870 0.040 0.000 1.014 22 L CA -1.117 53.777 54.840 0.089 0.000 0.815 22 L CB 1.758 43.885 42.059 0.113 0.000 1.247 22 L HN -0.177 nan 8.230 nan 0.000 0.421 23 D N 0.528 120.941 120.400 0.022 0.000 2.506 23 D HA 0.140 4.780 4.640 -0.001 0.000 0.272 23 D C 0.690 176.989 176.300 -0.003 0.000 1.214 23 D CA -0.566 53.436 54.000 0.004 0.000 1.067 23 D CB 0.736 41.533 40.800 -0.005 0.000 1.117 23 D HN 0.399 nan 8.370 nan 0.000 0.578 24 E N -0.397 119.801 120.200 -0.002 0.000 2.130 24 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 24 E C 1.952 178.582 176.600 0.049 0.000 0.998 24 E CA 2.073 58.474 56.400 0.002 0.000 0.806 24 E CB -0.560 29.166 29.700 0.043 0.000 0.738 24 E HN 0.530 nan 8.360 nan 0.000 0.459 25 A N 0.667 123.513 122.820 0.043 0.000 1.873 25 A HA -0.244 4.075 4.320 -0.001 0.000 0.215 25 A C 2.090 179.684 177.584 0.017 0.000 1.186 25 A CA 1.576 53.640 52.037 0.044 0.000 0.616 25 A CB -0.501 18.491 19.000 -0.013 0.000 0.823 25 A HN 0.213 nan 8.150 nan 0.000 0.442 26 Q N -1.043 118.735 119.800 -0.037 0.000 2.084 26 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 26 Q C 2.073 178.196 176.000 0.206 0.000 0.978 26 Q CA 1.436 57.214 55.803 -0.041 0.000 0.844 26 Q CB -0.337 28.378 28.738 -0.038 0.000 0.898 26 Q HN 0.565 nan 8.270 nan 0.000 0.426 27 L N -0.104 121.180 121.223 0.102 0.000 2.017 27 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 27 L C 1.823 178.719 176.870 0.043 0.000 1.073 27 L CA 2.006 56.877 54.840 0.051 0.000 0.745 27 L CB -0.532 41.477 42.059 -0.083 0.000 0.894 27 L HN 0.207 nan 8.230 nan 0.000 0.432 28 H N -1.126 117.991 119.070 0.078 0.000 2.421 28 H HA -0.037 4.518 4.556 -0.001 0.000 0.298 28 H C 2.154 177.536 175.328 0.090 0.000 1.087 28 H CA 1.089 57.174 56.048 0.062 0.000 1.330 28 H CB 0.050 29.831 29.762 0.031 0.000 1.388 28 H HN 0.533 nan 8.280 nan 0.000 0.526 29 A N 0.559 123.520 122.820 0.236 0.000 1.898 29 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 29 A C 2.200 179.966 177.584 0.304 0.000 1.181 29 A CA 1.198 53.377 52.037 0.237 0.000 0.620 29 A CB -0.604 18.508 19.000 0.186 0.000 0.819 29 A HN 0.347 nan 8.150 nan 0.000 0.442 30 L N -0.160 121.277 121.223 0.357 0.000 2.017 30 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 30 L C 2.284 179.230 176.870 0.126 0.000 1.073 30 L CA 1.654 56.611 54.840 0.196 0.000 0.745 30 L CB -0.454 41.677 42.059 0.120 0.000 0.894 30 L HN 0.398 nan 8.230 nan 0.000 0.432 31 L N -1.300 120.002 121.223 0.132 0.000 2.083 31 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 31 L C 2.332 179.285 176.870 0.137 0.000 1.083 31 L CA 1.694 56.604 54.840 0.116 0.000 0.752 31 L CB -0.989 41.138 42.059 0.113 0.000 0.899 31 L HN 0.283 nan 8.230 nan 0.000 0.433 32 T N 0.137 114.781 114.554 0.150 0.000 2.746 32 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 32 T C 1.817 176.611 174.700 0.156 0.000 1.039 32 T CA 1.282 63.468 62.100 0.144 0.000 1.142 32 T CB -0.237 68.704 68.868 0.121 0.000 0.866 32 T HN 0.123 nan 8.240 nan 0.000 0.444 33 L N 1.635 122.939 121.223 0.135 0.000 2.017 33 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 33 L C 2.608 179.528 176.870 0.083 0.000 1.073 33 L CA 1.963 56.865 54.840 0.104 0.000 0.745 33 L CB -1.148 40.968 42.059 0.094 0.000 0.894 33 L HN 0.222 nan 8.230 nan 0.000 0.432 34 A N -1.211 121.662 122.820 0.088 0.000 1.883 34 A HA -0.339 3.980 4.320 -0.001 0.000 0.217 34 A C 2.312 179.940 177.584 0.073 0.000 1.186 34 A CA 2.008 54.091 52.037 0.078 0.000 0.624 34 A CB -1.148 17.903 19.000 0.084 0.000 0.822 34 A HN 0.761 nan 8.150 nan 0.000 0.444 35 H N -0.364 118.714 119.070 0.013 0.000 2.321 35 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 35 H C 2.154 177.469 175.328 -0.022 0.000 1.087 35 H CA 2.250 58.290 56.048 -0.012 0.000 1.319 35 H CB -0.212 29.555 29.762 0.008 0.000 1.379 35 H HN 0.605 nan 8.280 nan 0.000 0.501 36 Q N -0.553 119.236 119.800 -0.019 0.000 2.050 36 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 36 Q C 2.243 178.184 176.000 -0.098 0.000 0.980 36 Q CA 1.333 57.090 55.803 -0.076 0.000 0.840 36 Q CB -0.068 28.689 28.738 0.032 0.000 0.898 36 Q HN 0.333 nan 8.270 nan 0.000 0.424 37 L N 1.339 122.535 121.223 -0.045 0.000 2.046 37 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 37 L C 2.286 179.112 176.870 -0.074 0.000 1.077 37 L CA 1.795 56.618 54.840 -0.029 0.000 0.747 37 L CB -0.684 41.385 42.059 0.016 0.000 0.896 37 L HN 0.153 nan 8.230 nan 0.000 0.432 38 K N -0.726 119.584 120.400 -0.150 0.000 2.097 38 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 38 K C 1.878 178.314 176.600 -0.274 0.000 1.049 38 K CA 1.284 57.385 56.287 -0.310 0.000 0.933 38 K CB 0.093 32.277 32.500 -0.527 0.000 0.717 38 K HN 0.059 nan 8.250 nan 0.000 0.442 39 R N -0.995 119.332 120.500 -0.287 0.000 2.317 39 R HA 0.138 4.478 4.340 -0.001 0.000 0.208 39 R C 0.881 177.097 176.300 -0.140 0.000 0.914 39 R CA 0.758 56.713 56.100 -0.240 0.000 1.060 39 R CB 0.505 30.594 30.300 -0.352 0.000 1.015 39 R HN 0.511 nan 8.270 nan 0.000 0.498 40 G N 0.557 109.293 108.800 -0.106 0.000 2.148 40 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 40 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 40 G C 0.618 175.490 174.900 -0.047 0.000 0.981 40 G CA 0.563 45.629 45.100 -0.058 0.000 0.670 40 G HN 0.479 nan 8.290 nan 0.000 0.528 41 E N -0.798 119.364 120.200 -0.062 0.000 2.285 41 E HA 0.072 4.421 4.350 -0.001 0.000 0.194 41 E C 1.366 177.960 176.600 -0.010 0.000 0.997 41 E CA 0.669 57.049 56.400 -0.033 0.000 0.845 41 E CB 0.370 30.050 29.700 -0.032 0.000 0.782 41 E HN 0.586 nan 8.360 nan 0.000 0.491 42 R N -0.046 120.448 120.500 -0.011 0.000 2.764 42 R HA 0.475 4.815 4.340 -0.001 0.000 0.270 42 R C -1.846 174.459 176.300 0.007 0.000 1.014 42 R CA -0.556 55.548 56.100 0.007 0.000 0.904 42 R CB 2.101 32.413 30.300 0.021 0.000 1.236 42 R HN -0.136 nan 8.270 nan 0.000 0.466 43 V N 1.111 121.034 119.914 0.016 0.000 2.876 43 V HA 0.861 4.980 4.120 -0.001 0.000 0.312 43 V C -0.850 175.261 176.094 0.029 0.000 1.085 43 V CA -0.629 61.683 62.300 0.020 0.000 0.945 43 V CB 1.838 33.671 31.823 0.017 0.000 1.017 43 V HN 0.957 nan 8.190 nan 0.000 0.428 44 A N 2.897 125.738 122.820 0.035 0.000 2.479 44 A HA 0.923 5.242 4.320 -0.001 0.000 0.296 44 A C -1.033 176.580 177.584 0.049 0.000 1.121 44 A CA -0.679 51.382 52.037 0.041 0.000 0.743 44 A CB 2.009 21.033 19.000 0.040 0.000 1.323 44 A HN 0.808 nan 8.150 nan 0.000 0.415 45 N N 0.850 119.584 118.700 0.056 0.000 2.324 45 N HA 0.386 5.125 4.740 -0.001 0.000 0.285 45 N C -1.663 173.896 175.510 0.082 0.000 1.076 45 N CA -0.406 52.688 53.050 0.074 0.000 0.864 45 N CB 1.601 40.132 38.487 0.073 0.000 1.632 45 N HN 0.502 nan 8.380 nan 0.000 0.478 46 L N 2.745 124.024 121.223 0.094 0.000 3.218 46 L HA 0.198 4.538 4.340 -0.001 0.000 0.279 46 L C 0.756 177.676 176.870 0.083 0.000 1.287 46 L CA -0.547 54.340 54.840 0.077 0.000 1.024 46 L CB -0.243 41.850 42.059 0.057 0.000 1.409 46 L HN 0.558 nan 8.230 nan 0.000 0.580 47 H N 1.196 120.289 119.070 0.037 0.000 3.064 47 H HA 0.001 4.557 4.556 -0.001 0.000 0.329 47 H C 1.158 176.505 175.328 0.032 0.000 1.020 47 H CA 1.929 57.998 56.048 0.035 0.000 1.402 47 H CB 1.077 30.855 29.762 0.027 0.000 1.379 47 H HN 0.506 nan 8.280 nan 0.000 0.594 48 G N 4.469 112.894 108.800 -0.625 0.000 2.179 48 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.260 48 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.260 48 G C -0.019 174.801 174.900 -0.133 0.000 0.977 48 G CA 0.310 45.202 45.100 -0.347 0.000 0.641 48 G HN 0.576 nan 8.290 nan 0.000 0.533 49 K N 0.112 120.460 120.400 -0.087 0.000 2.156 49 K HA 0.744 5.064 4.320 -0.001 0.000 0.254 49 K C -0.271 176.317 176.600 -0.020 0.000 0.950 49 K CA -0.691 55.579 56.287 -0.028 0.000 0.849 49 K CB 2.664 35.165 32.500 0.001 0.000 1.100 49 K HN 0.164 nan 8.250 nan 0.000 0.434 50 V N 2.756 122.666 119.914 -0.007 0.000 2.588 50 V HA 0.356 4.475 4.120 -0.001 0.000 0.304 50 V C -0.263 175.824 176.094 -0.011 0.000 1.042 50 V CA -0.992 61.306 62.300 -0.004 0.000 0.877 50 V CB 2.144 33.966 31.823 -0.002 0.000 0.996 50 V HN 0.567 nan 8.190 nan 0.000 0.425 51 L N 3.904 125.112 121.223 -0.025 0.000 2.275 51 L HA 0.741 5.080 4.340 -0.001 0.000 0.288 51 L C 0.556 177.371 176.870 -0.091 0.000 1.046 51 L CA -0.082 54.725 54.840 -0.055 0.000 0.805 51 L CB 1.232 43.258 42.059 -0.054 0.000 1.193 51 L HN 0.834 nan 8.230 nan 0.000 0.426 52 G N 5.685 114.419 108.800 -0.111 0.000 2.348 52 G HA2 0.570 4.530 3.960 -0.001 0.000 0.312 52 G HA3 0.570 4.530 3.960 -0.001 0.000 0.312 52 G C -0.963 173.783 174.900 -0.257 0.000 1.126 52 G CA -0.578 44.435 45.100 -0.146 0.000 0.865 52 G HN 0.554 nan 8.290 nan 0.000 0.474 53 L N 2.254 123.264 121.223 -0.356 0.000 2.305 53 L HA 0.519 4.859 4.340 -0.001 0.000 0.284 53 L C -0.368 176.099 176.870 -0.671 0.000 1.013 53 L CA -1.087 53.371 54.840 -0.636 0.000 0.819 53 L CB 2.019 43.552 42.059 -0.876 0.000 1.227 53 L HN 0.323 nan 8.230 nan 0.000 0.417 54 V N 4.599 124.167 119.914 -0.578 0.000 2.305 54 V HA 0.483 4.603 4.120 -0.001 0.000 0.275 54 V C -1.158 174.852 176.094 -0.140 0.000 1.020 54 V CA -0.144 61.933 62.300 -0.371 0.000 0.811 54 V CB 0.752 32.383 31.823 -0.321 0.000 1.031 54 V HN 0.429 nan 8.190 nan 0.000 0.439 55 F N 6.615 126.467 119.950 -0.164 0.000 2.332 55 F HA 0.505 5.031 4.527 -0.001 0.000 0.368 55 F C 0.601 176.317 175.800 -0.141 0.000 1.110 55 F CA -1.476 56.426 58.000 -0.163 0.000 1.087 55 F CB 1.495 40.423 39.000 -0.120 0.000 1.235 55 F HN 0.324 nan 8.300 nan 0.000 0.470 56 L N 2.175 123.390 121.223 -0.013 0.000 2.633 56 L HA 0.004 4.343 4.340 -0.001 0.000 0.235 56 L C 0.665 177.503 176.870 -0.053 0.000 1.163 56 L CA 0.920 55.724 54.840 -0.060 0.000 0.859 56 L CB -0.947 41.014 42.059 -0.164 0.000 0.973 56 L HN 0.459 nan 8.230 nan 0.000 0.451 57 K N -0.386 119.988 120.400 -0.044 0.000 2.589 57 K HA 0.531 4.850 4.320 -0.001 0.000 0.253 57 K C -0.632 175.988 176.600 0.034 0.000 0.974 57 K CA -0.422 55.875 56.287 0.017 0.000 0.835 57 K CB 1.272 33.768 32.500 -0.006 0.000 1.272 57 K HN -0.099 nan 8.250 nan 0.000 0.444 58 A N 1.959 124.829 122.820 0.085 0.000 2.586 58 A HA 0.208 4.528 4.320 -0.001 0.000 0.231 58 A C -0.061 177.537 177.584 0.022 0.000 1.055 58 A CA 0.822 52.920 52.037 0.100 0.000 0.756 58 A CB 0.256 19.310 19.000 0.090 0.000 0.988 58 A HN 0.579 nan 8.150 nan 0.000 0.509 59 S N 0.921 116.635 115.700 0.024 0.000 2.333 59 S HA 0.298 4.767 4.470 -0.001 0.000 0.208 59 S C 0.745 175.361 174.600 0.027 0.000 0.911 59 S CA 0.080 58.245 58.200 -0.058 0.000 1.075 59 S CB -0.010 63.029 63.200 -0.269 0.000 1.293 59 S HN 0.803 nan 8.310 nan 0.000 0.396 60 T N 3.714 118.303 114.554 0.058 0.000 2.684 60 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 60 T C 1.941 176.684 174.700 0.071 0.000 1.036 60 T CA 1.561 63.709 62.100 0.079 0.000 1.148 60 T CB -0.242 68.660 68.868 0.058 0.000 0.863 60 T HN 0.652 nan 8.240 nan 0.000 0.436 61 R N 0.523 121.049 120.500 0.043 0.000 2.112 61 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 61 R C 2.358 178.686 176.300 0.048 0.000 1.137 61 R CA 2.122 58.245 56.100 0.038 0.000 0.944 61 R CB -0.648 29.671 30.300 0.033 0.000 0.857 61 R HN 0.309 nan 8.270 nan 0.000 0.435 62 T N 0.089 114.666 114.554 0.039 0.000 2.904 62 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 62 T C 1.725 176.602 174.700 0.295 0.000 1.059 62 T CA 1.329 63.485 62.100 0.094 0.000 1.137 62 T CB -0.180 68.631 68.868 -0.095 0.000 0.879 62 T HN 0.336 nan 8.240 nan 0.000 0.467 63 R N 0.500 121.183 120.500 0.305 0.000 2.066 63 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 63 R C 2.452 178.884 176.300 0.221 0.000 1.131 63 R CA 1.053 57.413 56.100 0.433 0.000 0.955 63 R CB -0.649 29.883 30.300 0.386 0.000 0.851 63 R HN 0.242 nan 8.270 nan 0.000 0.432 64 V N 0.748 120.739 119.914 0.128 0.000 2.427 64 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 64 V C 2.089 178.194 176.094 0.019 0.000 1.051 64 V CA 2.361 64.695 62.300 0.057 0.000 1.048 64 V CB -0.124 31.723 31.823 0.040 0.000 0.666 64 V HN 0.682 nan 8.190 nan 0.000 0.456 65 S N -0.581 115.122 115.700 0.005 0.000 2.368 65 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 65 S C 1.939 176.459 174.600 -0.133 0.000 1.029 65 S CA 1.687 59.827 58.200 -0.101 0.000 0.988 65 S CB -0.903 62.194 63.200 -0.171 0.000 0.838 65 S HN 0.523 nan 8.310 nan 0.000 0.462 66 F N 2.208 122.152 119.950 -0.011 0.000 2.146 66 F HA 0.005 4.531 4.527 -0.001 0.000 0.298 66 F C 3.169 178.902 175.800 -0.111 0.000 1.096 66 F CA 1.403 59.389 58.000 -0.023 0.000 1.275 66 F CB -1.143 37.886 39.000 0.049 0.000 1.008 66 F HN 0.304 nan 8.300 nan 0.000 0.480 67 T N -0.820 113.750 114.554 0.026 0.000 2.708 67 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 67 T C 2.131 176.554 174.700 -0.461 0.000 1.037 67 T CA 1.726 63.657 62.100 -0.282 0.000 1.146 67 T CB -0.566 68.126 68.868 -0.294 0.000 0.865 67 T HN 0.005 nan 8.240 nan 0.000 0.435 68 V N 1.828 121.618 119.914 -0.207 0.000 2.515 68 V HA -0.025 4.094 4.120 -0.001 0.000 0.250 68 V C 3.037 179.116 176.094 -0.025 0.000 1.058 68 V CA 1.585 63.850 62.300 -0.059 0.000 1.064 68 V CB -1.334 30.492 31.823 0.006 0.000 0.675 68 V HN 0.632 nan 8.190 nan 0.000 0.461 69 A N -0.280 122.502 122.820 -0.062 0.000 1.883 69 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 69 A C 2.168 179.760 177.584 0.013 0.000 1.186 69 A CA 2.475 54.493 52.037 -0.032 0.000 0.624 69 A CB -0.544 18.415 19.000 -0.067 0.000 0.822 69 A HN 0.458 nan 8.150 nan 0.000 0.444 70 M N -1.558 118.032 119.600 -0.017 0.000 2.175 70 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 70 M C 1.753 178.123 176.300 0.117 0.000 1.063 70 M CA 1.392 56.703 55.300 0.018 0.000 1.119 70 M CB -0.715 31.863 32.600 -0.036 0.000 1.377 70 M HN 0.438 nan 8.290 nan 0.000 0.415 71 Y N 0.476 120.798 120.300 0.037 0.000 2.181 71 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 71 Y C 2.382 178.302 175.900 0.034 0.000 1.146 71 Y CA 1.432 59.550 58.100 0.031 0.000 1.164 71 Y CB -1.326 37.149 38.460 0.025 0.000 0.982 71 Y HN 0.414 nan 8.280 nan 0.000 0.515 72 Q N -0.482 119.438 119.800 0.199 0.000 2.437 72 Q HA -0.073 4.266 4.340 -0.001 0.000 0.210 72 Q C 1.614 177.676 176.000 0.103 0.000 0.972 72 Q CA 0.652 56.529 55.803 0.125 0.000 0.903 72 Q CB -0.132 28.664 28.738 0.097 0.000 0.967 72 Q HN 0.474 nan 8.270 nan 0.000 0.486 73 L N -1.005 120.283 121.223 0.108 0.000 2.592 73 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 73 L C 0.978 177.913 176.870 0.109 0.000 1.127 73 L CA 0.247 55.142 54.840 0.091 0.000 0.884 73 L CB 0.213 42.318 42.059 0.076 0.000 1.065 73 L HN 0.344 nan 8.230 nan 0.000 0.457 74 G N 0.134 109.014 108.800 0.132 0.000 2.136 74 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.242 74 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.242 74 G C 0.417 175.401 174.900 0.140 0.000 0.989 74 G CA 0.004 45.193 45.100 0.149 0.000 0.682 74 G HN 0.511 nan 8.290 nan 0.000 0.522 75 G N -1.758 107.124 108.800 0.137 0.000 2.601 75 G HA2 0.664 4.623 3.960 -0.001 0.000 0.317 75 G HA3 0.664 4.623 3.960 -0.001 0.000 0.317 75 G C -0.398 174.600 174.900 0.163 0.000 1.246 75 G CA -0.381 44.774 45.100 0.092 0.000 1.012 75 G HN 0.242 nan 8.290 nan 0.000 0.494 76 Q N -1.437 118.425 119.800 0.104 0.000 2.297 76 Q HA 0.687 5.026 4.340 -0.001 0.000 0.269 76 Q C -0.828 175.226 176.000 0.090 0.000 1.051 76 Q CA -0.615 55.285 55.803 0.161 0.000 0.869 76 Q CB 2.281 31.065 28.738 0.076 0.000 1.346 76 Q HN 0.272 nan 8.270 nan 0.000 0.457 77 V N 1.499 121.470 119.914 0.096 0.000 2.925 77 V HA 0.610 4.730 4.120 -0.001 0.000 0.311 77 V C -0.615 175.465 176.094 -0.023 0.000 1.104 77 V CA -0.661 61.621 62.300 -0.030 0.000 0.954 77 V CB 2.357 34.073 31.823 -0.178 0.000 1.022 77 V HN 0.597 nan 8.190 nan 0.000 0.427 78 I N 2.285 122.811 120.570 -0.073 0.000 2.571 78 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 78 I C -1.323 174.710 176.117 -0.140 0.000 1.115 78 I CA -0.464 60.790 61.300 -0.077 0.000 1.045 78 I CB 2.270 40.235 38.000 -0.058 0.000 1.238 78 I HN 0.538 nan 8.210 nan 0.000 0.424 79 D N 6.781 127.095 120.400 -0.143 0.000 2.277 79 D HA 0.427 5.067 4.640 -0.001 0.000 0.249 79 D C -0.782 175.418 176.300 -0.166 0.000 1.134 79 D CA -0.037 53.834 54.000 -0.216 0.000 0.863 79 D CB 1.015 41.708 40.800 -0.178 0.000 1.143 79 D HN 0.148 nan 8.370 nan 0.000 0.458 92 P HA 0.016 nan 4.420 nan 0.000 0.267 92 P C 0.896 178.087 177.300 -0.182 0.000 1.200 92 P CA -0.300 62.726 63.100 -0.124 0.000 0.772 92 P CB 0.972 32.588 31.700 -0.141 0.000 0.855 93 V N 2.846 122.619 119.914 -0.236 0.000 2.407 93 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 93 V C 2.778 178.610 176.094 -0.436 0.000 1.055 93 V CA 2.343 64.404 62.300 -0.397 0.000 1.049 93 V CB -1.086 30.430 31.823 -0.512 0.000 0.662 93 V HN 0.699 nan 8.190 nan 0.000 0.455 94 R N 0.290 120.489 120.500 -0.501 0.000 2.152 94 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 94 R C 1.561 177.566 176.300 -0.493 0.000 1.117 94 R CA 1.898 57.487 56.100 -0.851 0.000 0.981 94 R CB -0.618 28.759 30.300 -1.538 0.000 0.870 94 R HN 0.403 nan 8.270 nan 0.000 0.451 95 D N 0.877 121.085 120.400 -0.320 0.000 2.120 95 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 95 D C 2.077 178.300 176.300 -0.129 0.000 0.972 95 D CA 2.141 56.025 54.000 -0.194 0.000 0.837 95 D CB -0.491 40.224 40.800 -0.143 0.000 0.989 95 D HN 0.361 nan 8.370 nan 0.000 0.469 96 T N -0.332 114.157 114.554 -0.109 0.000 2.867 96 T HA -0.045 4.305 4.350 -0.001 0.000 0.268 96 T C 1.969 176.678 174.700 0.015 0.000 1.057 96 T CA 1.706 63.791 62.100 -0.026 0.000 1.136 96 T CB -0.160 68.726 68.868 0.030 0.000 0.874 96 T HN 0.043 nan 8.240 nan 0.000 0.466 97 A N 1.620 124.426 122.820 -0.023 0.000 1.873 97 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 97 A C 2.589 180.199 177.584 0.043 0.000 1.186 97 A CA 1.385 53.475 52.037 0.087 0.000 0.616 97 A CB -0.664 18.378 19.000 0.071 0.000 0.823 97 A HN 0.583 nan 8.150 nan 0.000 0.442 98 R N -0.931 119.559 120.500 -0.015 0.000 2.096 98 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 98 R C 2.117 178.357 176.300 -0.101 0.000 1.127 98 R CA 1.360 57.444 56.100 -0.027 0.000 0.968 98 R CB -0.551 29.725 30.300 -0.039 0.000 0.861 98 R HN 0.445 nan 8.270 nan 0.000 0.440 99 V N 0.646 120.476 119.914 -0.141 0.000 2.379 99 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 99 V C 1.849 177.691 176.094 -0.420 0.000 1.044 99 V CA 1.447 63.572 62.300 -0.291 0.000 1.036 99 V CB -0.188 31.507 31.823 -0.214 0.000 0.664 99 V HN 0.178 nan 8.190 nan 0.000 0.453 100 L N 1.599 122.721 121.223 -0.168 0.000 2.131 100 L HA 0.047 4.387 4.340 -0.001 0.000 0.210 100 L C 2.531 179.360 176.870 -0.068 0.000 1.092 100 L CA 2.204 57.007 54.840 -0.061 0.000 0.759 100 L CB -1.551 40.539 42.059 0.051 0.000 0.903 100 L HN 0.432 nan 8.230 nan 0.000 0.435 101 G N -1.515 107.247 108.800 -0.063 0.000 2.498 101 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 101 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 101 G C 1.674 176.531 174.900 -0.071 0.000 1.119 101 G CA 0.172 45.252 45.100 -0.034 0.000 0.766 101 G HN 0.207 nan 8.290 nan 0.000 0.552 102 R N -0.883 119.504 120.500 -0.189 0.000 2.246 102 R HA 0.143 4.482 4.340 -0.001 0.000 0.199 102 R C 1.486 177.736 176.300 -0.082 0.000 0.984 102 R CA 0.363 56.343 56.100 -0.199 0.000 1.015 102 R CB -0.242 29.850 30.300 -0.347 0.000 0.930 102 R HN 0.475 nan 8.270 nan 0.000 0.475 103 Y N -0.431 119.870 120.300 0.003 0.000 2.422 103 Y HA 0.120 4.669 4.550 -0.001 0.000 0.291 103 Y C 1.382 177.276 175.900 -0.010 0.000 1.144 103 Y CA -0.702 57.395 58.100 -0.005 0.000 1.208 103 Y CB -0.390 38.065 38.460 -0.008 0.000 1.195 103 Y HN -0.252 nan 8.280 nan 0.000 0.535 104 V N -2.162 117.840 119.914 0.147 0.000 3.193 104 V HA 0.458 4.577 4.120 -0.001 0.000 0.320 104 V C 0.266 176.382 176.094 0.036 0.000 1.112 104 V CA -0.716 61.626 62.300 0.069 0.000 1.026 104 V CB 1.954 33.802 31.823 0.041 0.000 1.128 104 V HN 0.127 nan 8.190 nan 0.000 0.452 105 D N 0.562 120.972 120.400 0.018 0.000 2.389 105 D HA 0.331 4.970 4.640 -0.001 0.000 0.206 105 D C 0.639 176.941 176.300 0.004 0.000 1.055 105 D CA 1.196 55.204 54.000 0.012 0.000 0.856 105 D CB 1.410 42.218 40.800 0.012 0.000 0.957 105 D HN 0.933 nan 8.370 nan 0.000 0.509 106 G N 0.480 109.274 108.800 -0.010 0.000 2.720 106 G HA2 0.572 4.531 3.960 -0.001 0.000 0.295 106 G HA3 0.572 4.531 3.960 -0.001 0.000 0.295 106 G C -1.724 173.140 174.900 -0.060 0.000 1.437 106 G CA -0.603 44.482 45.100 -0.025 0.000 0.886 106 G HN -0.006 nan 8.290 nan 0.000 0.509 107 L N 0.874 122.049 121.223 -0.081 0.000 2.409 107 L HA 0.717 5.057 4.340 -0.001 0.000 0.272 107 L C 0.118 176.870 176.870 -0.196 0.000 0.980 107 L CA -1.023 53.731 54.840 -0.142 0.000 0.826 107 L CB 2.264 44.248 42.059 -0.126 0.000 1.268 107 L HN 0.726 nan 8.230 nan 0.000 0.407 108 A N 5.128 127.768 122.820 -0.300 0.000 2.273 108 A HA 0.779 5.098 4.320 -0.001 0.000 0.315 108 A C -0.818 176.608 177.584 -0.262 0.000 1.256 108 A CA -0.393 51.392 52.037 -0.420 0.000 0.851 108 A CB 0.901 19.350 19.000 -0.918 0.000 1.172 108 A HN 0.728 nan 8.150 nan 0.000 0.508 109 I N 1.497 121.961 120.570 -0.177 0.000 2.689 109 I HA 0.743 4.913 4.170 -0.001 0.000 0.299 109 I C -0.569 175.514 176.117 -0.057 0.000 1.059 109 I CA -0.989 60.246 61.300 -0.108 0.000 1.055 109 I CB 1.824 39.621 38.000 -0.338 0.000 1.243 109 I HN 0.664 nan 8.210 nan 0.000 0.425 110 R N 5.134 125.637 120.500 0.005 0.000 2.409 110 R HA 0.661 5.001 4.340 -0.001 0.000 0.313 110 R C -1.319 174.843 176.300 -0.231 0.000 0.953 110 R CA -0.105 55.893 56.100 -0.169 0.000 0.849 110 R CB 1.461 31.551 30.300 -0.349 0.000 1.171 110 R HN 0.942 nan 8.270 nan 0.000 0.458 111 T N -0.121 114.274 114.554 -0.265 0.000 2.812 111 T HA 0.405 4.755 4.350 -0.001 0.000 0.294 111 T C 0.421 174.899 174.700 -0.370 0.000 1.159 111 T CA -0.737 61.144 62.100 -0.364 0.000 1.008 111 T CB 0.788 69.596 68.868 -0.100 0.000 1.289 111 T HN 0.256 nan 8.240 nan 0.000 0.514 112 F N 1.137 121.113 119.950 0.044 0.000 2.123 112 F HA 0.485 5.012 4.527 -0.001 0.000 0.289 112 F C 2.027 177.859 175.800 0.053 0.000 1.099 112 F CA 0.460 58.484 58.000 0.041 0.000 1.234 112 F CB -0.827 38.197 39.000 0.040 0.000 1.034 112 F HN 0.785 nan 8.300 nan 0.000 0.479 113 A N 0.613 123.576 122.820 0.239 0.000 2.409 113 A HA 0.170 4.489 4.320 -0.001 0.000 0.267 113 A C 1.248 178.895 177.584 0.106 0.000 1.127 113 A CA -0.353 51.774 52.037 0.150 0.000 0.795 113 A CB 0.451 19.528 19.000 0.129 0.000 1.061 113 A HN 0.385 nan 8.150 nan 0.000 0.502 114 Q N 2.106 121.957 119.800 0.085 0.000 2.170 114 Q HA -0.139 4.201 4.340 -0.001 0.000 0.203 114 Q C 1.858 177.890 176.000 0.053 0.000 0.976 114 Q CA 2.643 58.486 55.803 0.067 0.000 0.858 114 Q CB -0.323 28.427 28.738 0.019 0.000 0.907 114 Q HN 0.870 nan 8.270 nan 0.000 0.433 115 T N -0.728 113.850 114.554 0.040 0.000 2.867 115 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 115 T C 1.543 176.284 174.700 0.068 0.000 1.057 115 T CA 1.417 63.540 62.100 0.037 0.000 1.136 115 T CB -0.181 68.698 68.868 0.019 0.000 0.874 115 T HN 0.522 nan 8.240 nan 0.000 0.466 116 E N -0.183 120.074 120.200 0.095 0.000 2.072 116 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 116 E C 2.210 178.939 176.600 0.215 0.000 0.985 116 E CA 0.928 57.406 56.400 0.130 0.000 0.801 116 E CB -0.223 29.570 29.700 0.154 0.000 0.750 116 E HN 0.415 nan 8.360 nan 0.000 0.452 117 L N 1.786 123.119 121.223 0.184 0.000 2.013 117 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 117 L C 1.864 178.851 176.870 0.195 0.000 1.073 117 L CA 1.988 56.942 54.840 0.189 0.000 0.753 117 L CB -0.310 41.806 42.059 0.095 0.000 0.890 117 L HN 0.126 nan 8.230 nan 0.000 0.432 118 E N -0.826 119.454 120.200 0.134 0.000 2.153 118 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 118 E C 2.028 178.708 176.600 0.134 0.000 0.988 118 E CA 1.187 57.655 56.400 0.113 0.000 0.811 118 E CB -0.140 29.602 29.700 0.071 0.000 0.746 118 E HN 0.670 nan 8.360 nan 0.000 0.466 119 E N 0.222 120.498 120.200 0.127 0.000 2.072 119 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 119 E C 1.569 178.283 176.600 0.191 0.000 0.985 119 E CA 0.846 57.315 56.400 0.115 0.000 0.801 119 E CB -0.042 29.692 29.700 0.056 0.000 0.750 119 E HN 0.312 nan 8.360 nan 0.000 0.452 120 Y N 0.420 120.805 120.300 0.142 0.000 2.097 120 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 120 Y C 2.453 178.425 175.900 0.120 0.000 1.152 120 Y CA 1.489 59.667 58.100 0.130 0.000 1.136 120 Y CB -0.450 38.048 38.460 0.064 0.000 0.975 120 Y HN 0.184 nan 8.280 nan 0.000 0.498 121 A N -0.833 122.139 122.820 0.252 0.000 1.948 121 A HA -0.294 4.025 4.320 -0.001 0.000 0.220 121 A C 2.097 179.730 177.584 0.083 0.000 1.177 121 A CA 2.066 54.185 52.037 0.136 0.000 0.636 121 A CB -1.021 18.035 19.000 0.093 0.000 0.815 121 A HN 0.626 nan 8.150 nan 0.000 0.449 122 H N -2.120 116.932 119.070 -0.031 0.000 2.423 122 H HA -0.110 4.446 4.556 -0.001 0.000 0.297 122 H C 1.216 176.364 175.328 -0.300 0.000 1.075 122 H CA 1.939 57.859 56.048 -0.213 0.000 1.342 122 H CB 0.053 29.595 29.762 -0.368 0.000 1.395 122 H HN 0.620 nan 8.280 nan 0.000 0.530 123 Y N -0.879 119.532 120.300 0.186 0.000 2.535 123 Y HA 0.303 4.852 4.550 -0.001 0.000 0.266 123 Y C 2.628 178.558 175.900 0.049 0.000 1.088 123 Y CA 0.459 58.627 58.100 0.112 0.000 1.285 123 Y CB -0.225 38.268 38.460 0.055 0.000 1.166 123 Y HN 0.188 nan 8.280 nan 0.000 0.525 124 A N 0.499 123.448 122.820 0.214 0.000 1.903 124 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 124 A C 2.350 179.979 177.584 0.075 0.000 1.191 124 A CA 2.402 54.523 52.037 0.141 0.000 0.638 124 A CB -1.407 17.680 19.000 0.145 0.000 0.823 124 A HN 0.820 nan 8.150 nan 0.000 0.451 125 G N -1.675 107.154 108.800 0.050 0.000 2.176 125 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 125 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 125 G C 0.261 175.170 174.900 0.015 0.000 0.979 125 G CA 0.561 45.673 45.100 0.020 0.000 0.641 125 G HN 1.606 nan 8.290 nan 0.000 0.530 126 I N -3.203 117.381 120.570 0.024 0.000 3.074 126 I HA 0.731 4.900 4.170 -0.001 0.000 0.310 126 I C -2.669 173.459 176.117 0.019 0.000 1.153 126 I CA -3.282 58.029 61.300 0.018 0.000 0.993 126 I CB 1.645 39.655 38.000 0.016 0.000 1.237 126 I HN -0.174 nan 8.210 nan 0.000 0.443 127 P HA 0.124 nan 4.420 nan 0.000 0.262 127 P C -0.806 176.497 177.300 0.005 0.000 1.182 127 P CA 0.053 63.161 63.100 0.013 0.000 0.761 127 P CB 0.665 32.372 31.700 0.012 0.000 0.795 128 V N 5.679 125.600 119.914 0.011 0.000 2.495 128 V HA 0.421 4.541 4.120 -0.001 0.000 0.298 128 V C 0.239 176.331 176.094 -0.003 0.000 1.031 128 V CA -0.480 61.818 62.300 -0.004 0.000 0.871 128 V CB 1.624 33.464 31.823 0.028 0.000 0.988 128 V HN 0.375 nan 8.190 nan 0.000 0.432 129 I N 3.862 124.411 120.570 -0.035 0.000 2.433 129 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 129 I C -0.057 176.051 176.117 -0.015 0.000 1.001 129 I CA -0.657 60.641 61.300 -0.003 0.000 1.119 129 I CB 1.861 39.869 38.000 0.013 0.000 1.289 129 I HN 0.516 nan 8.210 nan 0.000 0.438 130 N N 5.022 123.748 118.700 0.044 0.000 2.400 130 N HA 0.162 4.901 4.740 -0.001 0.000 0.267 130 N C 0.602 176.163 175.510 0.085 0.000 1.208 130 N CA 0.120 53.196 53.050 0.043 0.000 0.951 130 N CB 1.406 39.936 38.487 0.072 0.000 1.227 130 N HN 0.769 nan 8.380 nan 0.000 0.488 131 A N 4.103 126.927 122.820 0.006 0.000 2.067 131 A HA 0.225 4.544 4.320 -0.001 0.000 0.217 131 A C 0.647 178.188 177.584 -0.073 0.000 1.156 131 A CA 0.406 52.480 52.037 0.061 0.000 0.683 131 A CB -0.005 18.930 19.000 -0.108 0.000 0.808 131 A HN 0.694 nan 8.150 nan 0.000 0.455 132 L N -0.865 120.262 121.223 -0.160 0.000 5.004 132 L HA 0.217 4.556 4.340 -0.001 0.000 0.245 132 L C -0.980 175.775 176.870 -0.192 0.000 1.084 132 L CA 0.066 54.716 54.840 -0.316 0.000 0.970 132 L CB 0.920 42.649 42.059 -0.550 0.000 1.692 132 L HN 0.375 nan 8.230 nan 0.000 0.407 133 T N -1.484 113.011 114.554 -0.100 0.000 2.804 133 T HA 0.441 4.791 4.350 -0.001 0.000 0.290 133 T C 0.178 174.907 174.700 0.047 0.000 1.099 133 T CA -0.606 61.485 62.100 -0.015 0.000 1.011 133 T CB 1.769 70.674 68.868 0.062 0.000 1.291 133 T HN 0.479 nan 8.240 nan 0.000 0.523 134 D N -0.660 119.819 120.400 0.131 0.000 2.219 134 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 134 D C 1.495 177.904 176.300 0.182 0.000 0.970 134 D CA 1.340 55.437 54.000 0.161 0.000 0.851 134 D CB -0.176 40.745 40.800 0.202 0.000 0.943 134 D HN 0.725 nan 8.370 nan 0.000 0.488 135 H N -0.322 118.814 119.070 0.111 0.000 2.399 135 H HA 0.243 4.799 4.556 -0.001 0.000 0.300 135 H C 0.341 175.799 175.328 0.217 0.000 1.048 135 H CA 0.844 57.000 56.048 0.181 0.000 1.370 135 H CB 0.670 30.508 29.762 0.127 0.000 1.428 135 H HN -0.040 nan 8.280 nan 0.000 0.534 136 E N -1.326 118.938 120.200 0.107 0.000 2.449 136 E HA 0.170 4.520 4.350 -0.001 0.000 0.278 136 E C -1.397 175.265 176.600 0.103 0.000 0.992 136 E CA -0.749 55.684 56.400 0.054 0.000 0.807 136 E CB 2.179 31.921 29.700 0.069 0.000 1.350 136 E HN 0.355 nan 8.360 nan 0.000 0.462 137 H N 1.365 120.429 119.070 -0.010 0.000 2.562 137 H HA 0.212 4.767 4.556 -0.001 0.000 0.230 137 H C -2.238 173.092 175.328 0.004 0.000 1.415 137 H CA -1.963 54.086 56.048 0.002 0.000 1.454 137 H CB 0.976 30.732 29.762 -0.011 0.000 1.716 137 H HN 0.194 nan 8.280 nan 0.000 0.538 138 P HA -0.189 nan 4.420 nan 0.000 0.216 138 P C 1.245 178.567 177.300 0.037 0.000 1.153 138 P CA 1.288 64.434 63.100 0.077 0.000 0.858 138 P CB 0.225 31.981 31.700 0.092 0.000 0.789 139 C N -1.641 117.709 119.300 0.083 0.000 2.440 139 C HA -0.099 4.360 4.460 -0.001 0.000 0.278 139 C C 2.806 177.713 174.990 -0.139 0.000 1.295 139 C CA 0.761 59.779 59.018 -0.000 0.000 1.738 139 C CB -1.683 26.093 27.740 0.061 0.000 1.987 139 C HN 0.252 nan 8.230 nan 0.000 0.492 140 Q N 1.375 120.961 119.800 -0.357 0.000 2.030 140 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 140 Q C 2.059 177.957 176.000 -0.170 0.000 0.986 140 Q CA 2.219 57.763 55.803 -0.431 0.000 0.843 140 Q CB -0.587 27.630 28.738 -0.869 0.000 0.904 140 Q HN 0.450 nan 8.270 nan 0.000 0.420 141 V N 0.623 120.454 119.914 -0.138 0.000 2.490 141 V HA -0.215 3.905 4.120 -0.001 0.000 0.250 141 V C 2.352 178.427 176.094 -0.030 0.000 1.061 141 V CA 1.462 63.723 62.300 -0.065 0.000 1.064 141 V CB -0.763 31.010 31.823 -0.083 0.000 0.670 141 V HN 0.535 nan 8.190 nan 0.000 0.461 142 V N -0.963 118.929 119.914 -0.036 0.000 2.427 142 V HA -0.096 4.024 4.120 -0.001 0.000 0.248 142 V C 2.455 178.549 176.094 -0.001 0.000 1.051 142 V CA 1.809 64.101 62.300 -0.013 0.000 1.048 142 V CB -1.266 30.549 31.823 -0.013 0.000 0.666 142 V HN 0.371 nan 8.190 nan 0.000 0.456 143 A N 0.614 123.421 122.820 -0.021 0.000 1.930 143 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 143 A C 1.950 179.553 177.584 0.030 0.000 1.175 143 A CA 1.743 53.779 52.037 -0.003 0.000 0.627 143 A CB -0.738 18.237 19.000 -0.042 0.000 0.815 143 A HN 0.578 nan 8.150 nan 0.000 0.443 144 D N -0.045 120.381 120.400 0.043 0.000 2.097 144 D HA -0.120 4.520 4.640 -0.001 0.000 0.195 144 D C 1.766 178.123 176.300 0.095 0.000 0.989 144 D CA 0.917 54.978 54.000 0.102 0.000 0.827 144 D CB -0.352 40.567 40.800 0.199 0.000 0.966 144 D HN 0.241 nan 8.370 nan 0.000 0.456 145 L N 0.896 122.157 121.223 0.064 0.000 2.083 145 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 145 L C 2.461 179.374 176.870 0.072 0.000 1.083 145 L CA 0.980 55.856 54.840 0.059 0.000 0.752 145 L CB -1.044 41.030 42.059 0.026 0.000 0.899 145 L HN 0.090 nan 8.230 nan 0.000 0.433 146 L N -1.188 120.075 121.223 0.067 0.000 2.012 146 L HA -0.290 4.050 4.340 -0.001 0.000 0.210 146 L C 2.332 179.250 176.870 0.081 0.000 1.073 146 L CA 1.837 56.723 54.840 0.077 0.000 0.748 146 L CB -0.372 41.736 42.059 0.081 0.000 0.891 146 L HN 0.311 nan 8.230 nan 0.000 0.431 147 T N 0.018 114.619 114.554 0.078 0.000 2.746 147 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 147 T C 1.837 176.590 174.700 0.087 0.000 1.039 147 T CA 1.639 63.780 62.100 0.069 0.000 1.142 147 T CB -0.271 68.630 68.868 0.054 0.000 0.866 147 T HN 0.247 nan 8.240 nan 0.000 0.444 148 I N 1.071 121.722 120.570 0.134 0.000 2.179 148 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 148 I C 2.791 179.046 176.117 0.231 0.000 1.088 148 I CA 1.372 62.812 61.300 0.233 0.000 1.357 148 I CB -0.332 37.797 38.000 0.215 0.000 1.051 148 I HN 0.117 nan 8.210 nan 0.000 0.409 149 R N 1.696 122.280 120.500 0.141 0.000 2.103 149 R HA -0.215 4.125 4.340 -0.001 0.000 0.242 149 R C 1.904 178.243 176.300 0.065 0.000 1.142 149 R CA 1.867 58.027 56.100 0.100 0.000 0.960 149 R CB -0.508 29.826 30.300 0.057 0.000 0.858 149 R HN 0.409 nan 8.270 nan 0.000 0.439 150 E N -0.719 119.510 120.200 0.049 0.000 2.208 150 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 150 E C 1.512 178.091 176.600 -0.035 0.000 0.988 150 E CA 1.278 57.689 56.400 0.019 0.000 0.828 150 E CB -0.054 29.667 29.700 0.035 0.000 0.763 150 E HN 0.500 nan 8.360 nan 0.000 0.478 151 N N -0.552 118.102 118.700 -0.076 0.000 2.336 151 N HA 0.001 4.741 4.740 -0.001 0.000 0.177 151 N C 0.780 176.019 175.510 -0.453 0.000 1.018 151 N CA 0.747 53.615 53.050 -0.302 0.000 0.878 151 N CB 0.200 38.409 38.487 -0.463 0.000 0.997 151 N HN 0.045 nan 8.380 nan 0.000 0.433 152 F N -1.092 118.855 119.950 -0.005 0.000 2.678 152 F HA 0.366 4.893 4.527 -0.001 0.000 0.305 152 F C 1.553 177.334 175.800 -0.032 0.000 1.090 152 F CA -0.103 57.884 58.000 -0.022 0.000 1.272 152 F CB 0.561 39.533 39.000 -0.048 0.000 1.060 152 F HN -0.035 nan 8.300 nan 0.000 0.576 153 G N 1.876 110.737 108.800 0.102 0.000 2.168 153 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 153 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 153 G C 0.242 175.168 174.900 0.043 0.000 0.997 153 G CA 0.623 45.751 45.100 0.046 0.000 0.708 153 G HN 0.574 nan 8.290 nan 0.000 0.520 154 R N -2.797 117.749 120.500 0.075 0.000 2.780 154 R HA 0.678 5.017 4.340 -0.001 0.000 0.280 154 R C -0.288 176.038 176.300 0.043 0.000 1.016 154 R CA -0.699 55.423 56.100 0.036 0.000 0.854 154 R CB 0.092 30.394 30.300 0.003 0.000 1.293 154 R HN 0.214 nan 8.270 nan 0.000 0.483 155 L N -0.555 120.682 121.223 0.023 0.000 2.688 155 L HA 0.448 4.787 4.340 -0.001 0.000 0.216 155 L C 0.737 177.598 176.870 -0.015 0.000 1.036 155 L CA 0.340 55.192 54.840 0.020 0.000 0.906 155 L CB 0.456 42.560 42.059 0.075 0.000 1.501 155 L HN 0.828 nan 8.230 nan 0.000 0.489 156 A N 0.336 123.160 122.820 0.006 0.000 2.498 156 A HA 0.396 4.715 4.320 -0.001 0.000 0.239 156 A C 1.371 178.926 177.584 -0.048 0.000 1.068 156 A CA 0.899 52.933 52.037 -0.006 0.000 0.766 156 A CB -0.224 18.782 19.000 0.010 0.000 1.003 156 A HN 0.690 nan 8.150 nan 0.000 0.497 157 G N 0.460 109.235 108.800 -0.041 0.000 2.267 157 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.257 157 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.257 157 G C 0.187 175.033 174.900 -0.091 0.000 0.998 157 G CA 0.452 45.520 45.100 -0.053 0.000 0.620 157 G HN 0.847 nan 8.290 nan 0.000 0.529 158 L N 0.640 121.765 121.223 -0.163 0.000 2.476 158 L HA 0.594 4.933 4.340 -0.001 0.000 0.264 158 L C 0.759 177.631 176.870 0.003 0.000 1.224 158 L CA 0.250 54.935 54.840 -0.257 0.000 0.821 158 L CB 0.980 42.827 42.059 -0.355 0.000 1.101 158 L HN 0.300 nan 8.230 nan 0.000 0.488 159 K N 2.502 123.034 120.400 0.220 0.000 2.426 159 K HA 0.436 4.755 4.320 -0.001 0.000 0.254 159 K C -1.691 174.950 176.600 0.069 0.000 0.936 159 K CA -0.722 55.631 56.287 0.112 0.000 0.801 159 K CB 1.258 33.804 32.500 0.076 0.000 1.139 159 K HN 0.359 nan 8.250 nan 0.000 0.424 160 L N 3.793 125.045 121.223 0.048 0.000 2.296 160 L HA 0.643 4.982 4.340 -0.001 0.000 0.286 160 L C -1.278 175.634 176.870 0.071 0.000 1.023 160 L CA -0.195 54.685 54.840 0.067 0.000 0.812 160 L CB 0.969 43.066 42.059 0.063 0.000 1.223 160 L HN 0.763 nan 8.230 nan 0.000 0.421 161 A N 5.586 128.457 122.820 0.084 0.000 2.273 161 A HA 0.465 4.784 4.320 -0.001 0.000 0.315 161 A C -1.622 176.041 177.584 0.132 0.000 1.256 161 A CA -0.478 51.608 52.037 0.081 0.000 0.851 161 A CB 0.385 19.398 19.000 0.022 0.000 1.172 161 A HN 0.714 nan 8.150 nan 0.000 0.508 162 Y N 3.643 123.964 120.300 0.035 0.000 2.331 162 Y HA 0.519 5.068 4.550 -0.001 0.000 0.338 162 Y C -0.236 175.712 175.900 0.080 0.000 0.976 162 Y CA -0.695 57.434 58.100 0.050 0.000 1.137 162 Y CB 1.541 39.973 38.460 -0.047 0.000 1.172 162 Y HN 0.736 nan 8.280 nan 0.000 0.478 163 V N 4.479 124.115 119.914 -0.463 0.000 2.495 163 V HA 1.058 5.178 4.120 -0.001 0.000 0.298 163 V C 0.042 175.949 176.094 -0.312 0.000 1.031 163 V CA 0.224 62.417 62.300 -0.178 0.000 0.871 163 V CB 0.793 32.616 31.823 -0.001 0.000 0.988 163 V HN 1.256 nan 8.190 nan 0.000 0.432 164 G N 3.794 112.585 108.800 -0.015 0.000 2.233 164 G HA2 0.053 4.012 3.960 -0.001 0.000 0.162 164 G HA3 0.053 4.012 3.960 -0.001 0.000 0.162 164 G C -1.276 173.764 174.900 0.234 0.000 1.327 164 G CA -0.006 45.158 45.100 0.106 0.000 1.187 164 G HN 1.139 nan 8.290 nan 0.000 0.479 165 D N 0.728 121.335 120.400 0.345 0.000 2.264 165 D HA 0.520 5.159 4.640 -0.001 0.000 0.250 165 D C 0.926 177.425 176.300 0.332 0.000 1.113 165 D CA 0.757 54.988 54.000 0.386 0.000 0.871 165 D CB 1.046 42.020 40.800 0.290 0.000 1.167 165 D HN 0.874 nan 8.370 nan 0.000 0.447 166 G N 3.867 112.805 108.800 0.230 0.000 2.716 166 G HA2 0.181 4.141 3.960 -0.001 0.000 0.296 166 G HA3 0.181 4.141 3.960 -0.001 0.000 0.296 166 G C 0.140 174.957 174.900 -0.139 0.000 0.811 166 G CA -0.521 44.601 45.100 0.036 0.000 1.758 166 G HN 0.618 nan 8.290 nan 0.000 0.512 167 N N 0.647 119.188 118.700 -0.264 0.000 2.992 167 N HA 0.173 4.912 4.740 -0.001 0.000 0.338 167 N C 1.373 176.488 175.510 -0.658 0.000 1.376 167 N CA -0.547 52.298 53.050 -0.341 0.000 0.778 167 N CB 0.110 38.548 38.487 -0.081 0.000 1.232 167 N HN 0.172 nan 8.380 nan 0.000 0.581 168 N N -0.449 118.048 118.700 -0.338 0.000 2.120 168 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 168 N C 1.576 176.979 175.510 -0.179 0.000 1.024 168 N CA 2.310 55.224 53.050 -0.227 0.000 0.852 168 N CB -1.250 37.211 38.487 -0.042 0.000 1.003 168 N HN 0.459 nan 8.380 nan 0.000 0.424 169 V N -2.231 117.594 119.914 -0.148 0.000 2.453 169 V HA 0.131 4.251 4.120 -0.001 0.000 0.247 169 V C 2.419 178.271 176.094 -0.403 0.000 1.048 169 V CA 1.459 63.658 62.300 -0.168 0.000 1.049 169 V CB -1.326 30.464 31.823 -0.055 0.000 0.672 169 V HN 0.394 nan 8.190 nan 0.000 0.457 170 A N 0.118 122.566 122.820 -0.620 0.000 1.908 170 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 170 A C 2.030 179.383 177.584 -0.385 0.000 1.181 170 A CA 2.208 53.748 52.037 -0.828 0.000 0.627 170 A CB -1.226 17.225 19.000 -0.916 0.000 0.818 170 A HN 0.805 nan 8.150 nan 0.000 0.445 171 H N -1.011 117.868 119.070 -0.318 0.000 2.321 171 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 171 H C 2.557 177.756 175.328 -0.216 0.000 1.087 171 H CA 1.126 57.016 56.048 -0.263 0.000 1.319 171 H CB 0.095 29.648 29.762 -0.348 0.000 1.379 171 H HN 0.500 nan 8.280 nan 0.000 0.501 172 S N 0.402 116.060 115.700 -0.070 0.000 2.383 172 S HA -0.081 4.388 4.470 -0.001 0.000 0.227 172 S C 2.202 176.733 174.600 -0.116 0.000 1.026 172 S CA 0.586 58.741 58.200 -0.074 0.000 0.981 172 S CB -0.083 63.085 63.200 -0.054 0.000 0.818 172 S HN 0.240 nan 8.310 nan 0.000 0.472 173 L N 0.943 122.047 121.223 -0.199 0.000 2.046 173 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 173 L C 2.228 179.011 176.870 -0.145 0.000 1.077 173 L CA 1.005 55.713 54.840 -0.220 0.000 0.747 173 L CB -0.562 41.269 42.059 -0.379 0.000 0.896 173 L HN 0.286 nan 8.230 nan 0.000 0.432 174 L N -0.561 120.582 121.223 -0.133 0.000 2.012 174 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 174 L C 2.485 179.318 176.870 -0.061 0.000 1.073 174 L CA 1.432 56.223 54.840 -0.081 0.000 0.748 174 L CB -0.390 41.632 42.059 -0.062 0.000 0.891 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 L N -1.193 119.994 121.223 -0.060 0.000 2.044 175 L HA -0.076 4.263 4.340 -0.001 0.000 0.205 175 L C 2.685 179.527 176.870 -0.046 0.000 1.075 175 L CA 1.271 56.085 54.840 -0.044 0.000 0.747 175 L CB -1.201 40.837 42.059 -0.035 0.000 0.903 175 L HN 0.289 nan 8.230 nan 0.000 0.435 176 G N -0.496 108.271 108.800 -0.056 0.000 2.459 176 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 176 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 176 G C 1.645 176.511 174.900 -0.057 0.000 1.183 176 G CA 1.058 46.123 45.100 -0.058 0.000 0.776 176 G HN 0.396 nan 8.290 nan 0.000 0.552 177 C N 1.001 120.269 119.300 -0.053 0.000 2.413 177 C HA 0.078 4.537 4.460 -0.001 0.000 0.276 177 C C 3.578 178.549 174.990 -0.030 0.000 1.236 177 C CA 1.040 60.035 59.018 -0.038 0.000 1.735 177 C CB -1.113 26.606 27.740 -0.035 0.000 2.031 177 C HN 0.583 nan 8.230 nan 0.000 0.474 178 A N 0.480 123.281 122.820 -0.031 0.000 1.908 178 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 178 A C 2.107 179.678 177.584 -0.022 0.000 1.181 178 A CA 1.828 53.852 52.037 -0.022 0.000 0.627 178 A CB -0.489 18.499 19.000 -0.021 0.000 0.818 178 A HN 0.732 nan 8.150 nan 0.000 0.445 179 K N -0.394 119.983 120.400 -0.038 0.000 2.283 179 K HA -0.043 4.277 4.320 -0.001 0.000 0.202 179 K C 1.282 177.837 176.600 -0.075 0.000 1.048 179 K CA 1.375 57.631 56.287 -0.052 0.000 0.948 179 K CB -0.136 32.322 32.500 -0.070 0.000 0.742 179 K HN 0.551 nan 8.250 nan 0.000 0.458 180 V N -3.349 116.521 119.914 -0.072 0.000 3.376 180 V HA 0.405 4.524 4.120 -0.001 0.000 0.313 180 V C 0.803 176.927 176.094 0.049 0.000 1.393 180 V CA 0.156 62.431 62.300 -0.041 0.000 1.125 180 V CB -0.190 31.591 31.823 -0.069 0.000 1.037 180 V HN 0.339 nan 8.190 nan 0.000 0.440 181 G N 0.612 109.427 108.800 0.025 0.000 2.155 181 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.257 181 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.257 181 G C 0.001 174.905 174.900 0.007 0.000 0.983 181 G CA 0.674 45.788 45.100 0.023 0.000 0.676 181 G HN 0.726 nan 8.290 nan 0.000 0.528 182 M N 1.568 121.168 119.600 -0.001 0.000 2.188 182 M HA 0.578 5.058 4.480 -0.001 0.000 0.357 182 M C 0.488 176.785 176.300 -0.005 0.000 1.204 182 M CA -0.304 54.990 55.300 -0.010 0.000 1.095 182 M CB 0.882 33.474 32.600 -0.013 0.000 1.604 182 M HN 0.075 nan 8.290 nan 0.000 0.464 183 S N 4.944 120.645 115.700 0.002 0.000 2.580 183 S HA 0.553 5.022 4.470 -0.001 0.000 0.274 183 S C -0.541 174.066 174.600 0.013 0.000 1.329 183 S CA -0.618 57.587 58.200 0.009 0.000 1.036 183 S CB 0.647 63.857 63.200 0.017 0.000 0.919 183 S HN 0.703 nan 8.310 nan 0.000 0.515 184 I N 1.510 122.087 120.570 0.012 0.000 2.656 184 I HA 0.673 4.843 4.170 -0.001 0.000 0.292 184 I C -1.213 174.921 176.117 0.028 0.000 1.144 184 I CA -0.757 60.554 61.300 0.017 0.000 1.038 184 I CB 1.525 39.524 38.000 -0.003 0.000 1.244 184 I HN 0.656 nan 8.210 nan 0.000 0.420 185 A N 7.036 129.884 122.820 0.046 0.000 2.291 185 A HA 0.611 4.931 4.320 -0.001 0.000 0.311 185 A C -1.360 176.283 177.584 0.098 0.000 1.224 185 A CA -0.529 51.543 52.037 0.059 0.000 0.821 185 A CB 1.495 20.524 19.000 0.049 0.000 1.172 185 A HN 0.621 nan 8.150 nan 0.000 0.494 186 V N 3.423 123.400 119.914 0.105 0.000 2.328 186 V HA 0.706 4.826 4.120 -0.001 0.000 0.278 186 V C 0.174 176.371 176.094 0.172 0.000 1.021 186 V CA 0.009 62.412 62.300 0.172 0.000 0.838 186 V CB 0.831 32.722 31.823 0.114 0.000 0.999 186 V HN 1.308 nan 8.190 nan 0.000 0.447 187 A N 5.275 128.221 122.820 0.210 0.000 2.271 187 A HA 0.888 5.208 4.320 -0.001 0.000 0.317 187 A C 0.150 177.870 177.584 0.227 0.000 1.245 187 A CA 0.123 52.298 52.037 0.229 0.000 0.857 187 A CB 1.189 20.332 19.000 0.239 0.000 1.175 187 A HN 1.240 nan 8.150 nan 0.000 0.512 188 T N 0.173 114.775 114.554 0.080 0.000 2.841 188 T HA 0.797 5.146 4.350 -0.001 0.000 0.296 188 T C -3.297 171.121 174.700 -0.469 0.000 1.166 188 T CA -2.067 59.840 62.100 -0.323 0.000 1.007 188 T CB 1.607 70.441 68.868 -0.057 0.000 1.253 188 T HN 0.237 nan 8.240 nan 0.000 0.511 189 P HA 0.256 nan 4.420 nan 0.000 0.274 189 P C 0.893 178.130 177.300 -0.105 0.000 1.237 189 P CA -0.367 62.460 63.100 -0.454 0.000 0.793 189 P CB 0.497 31.703 31.700 -0.824 0.000 0.977 190 E N 1.564 121.748 120.200 -0.027 0.000 2.086 190 E HA -0.241 4.108 4.350 -0.001 0.000 0.205 190 E C 1.612 178.220 176.600 0.014 0.000 1.027 190 E CA 2.053 58.458 56.400 0.008 0.000 0.830 190 E CB -0.790 28.910 29.700 0.001 0.000 0.751 190 E HN 0.658 nan 8.360 nan 0.000 0.456 191 G N -1.339 107.488 108.800 0.045 0.000 3.088 191 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.212 191 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.212 191 G C 0.197 174.886 174.900 -0.351 0.000 1.173 191 G CA -0.265 44.754 45.100 -0.134 0.000 0.779 191 G HN 0.150 nan 8.290 nan 0.000 0.540 192 F N 1.736 121.623 119.950 -0.106 0.000 2.908 192 F HA 0.251 4.777 4.527 -0.001 0.000 0.328 192 F C 1.203 176.992 175.800 -0.018 0.000 1.211 192 F CA -1.212 56.761 58.000 -0.045 0.000 1.291 192 F CB -0.095 38.881 39.000 -0.040 0.000 0.962 192 F HN -0.048 nan 8.300 nan 0.000 0.505 193 T N -0.467 114.136 114.554 0.081 0.000 2.899 193 T HA 0.386 4.736 4.350 -0.001 0.000 0.295 193 T C -2.158 172.600 174.700 0.097 0.000 1.033 193 T CA -1.640 60.506 62.100 0.078 0.000 1.084 193 T CB 1.259 70.155 68.868 0.046 0.000 0.979 193 T HN -0.042 nan 8.240 nan 0.000 0.532 194 P HA 0.140 nan 4.420 nan 0.000 0.272 194 P C -0.330 177.094 177.300 0.205 0.000 1.240 194 P CA -0.379 62.854 63.100 0.221 0.000 0.791 194 P CB 0.328 32.141 31.700 0.188 0.000 0.978 195 D N 2.249 122.825 120.400 0.292 0.000 2.502 195 D HA -0.048 4.591 4.640 -0.001 0.000 0.249 195 D C -1.045 175.238 176.300 -0.027 0.000 1.188 195 D CA -1.483 52.537 54.000 0.032 0.000 0.890 195 D CB 0.300 41.011 40.800 -0.147 0.000 1.140 195 D HN 0.170 nan 8.370 nan 0.000 0.505 196 P HA -0.193 nan 4.420 nan 0.000 0.217 196 P C 0.954 178.239 177.300 -0.025 0.000 1.148 196 P CA 1.293 64.388 63.100 -0.009 0.000 0.828 196 P CB 0.107 31.805 31.700 -0.003 0.000 0.783 197 A N 0.257 123.057 122.820 -0.033 0.000 1.969 197 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 197 A C 2.398 179.953 177.584 -0.049 0.000 1.169 197 A CA 1.946 53.964 52.037 -0.033 0.000 0.635 197 A CB -1.559 17.424 19.000 -0.027 0.000 0.810 197 A HN 0.205 nan 8.150 nan 0.000 0.445 198 V N -1.307 118.548 119.914 -0.098 0.000 2.407 198 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 198 V C 2.435 178.482 176.094 -0.078 0.000 1.041 198 V CA 2.234 64.457 62.300 -0.127 0.000 1.040 198 V CB -1.399 30.229 31.823 -0.325 0.000 0.671 198 V HN 0.608 nan 8.190 nan 0.000 0.455 199 S N 2.045 117.710 115.700 -0.059 0.000 2.382 199 S HA -0.041 4.428 4.470 -0.001 0.000 0.228 199 S C 2.133 176.720 174.600 -0.021 0.000 1.027 199 S CA 1.429 59.613 58.200 -0.027 0.000 0.991 199 S CB -0.820 62.376 63.200 -0.007 0.000 0.823 199 S HN 1.052 nan 8.310 nan 0.000 0.469 200 A N 2.277 125.084 122.820 -0.022 0.000 1.929 200 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 200 A C 2.255 179.830 177.584 -0.016 0.000 1.176 200 A CA 1.518 53.546 52.037 -0.015 0.000 0.628 200 A CB -0.639 18.353 19.000 -0.014 0.000 0.816 200 A HN 0.451 nan 8.150 nan 0.000 0.444 201 R N 0.482 120.969 120.500 -0.022 0.000 2.092 201 R HA 0.021 4.361 4.340 -0.001 0.000 0.231 201 R C 2.055 178.344 176.300 -0.018 0.000 1.119 201 R CA 1.922 58.011 56.100 -0.018 0.000 0.970 201 R CB -0.979 29.309 30.300 -0.020 0.000 0.864 201 R HN 0.361 nan 8.270 nan 0.000 0.440 202 A N -0.535 122.271 122.820 -0.024 0.000 1.930 202 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 202 A C 2.242 179.817 177.584 -0.014 0.000 1.175 202 A CA 1.826 53.850 52.037 -0.022 0.000 0.627 202 A CB -0.668 18.315 19.000 -0.028 0.000 0.815 202 A HN 0.429 nan 8.150 nan 0.000 0.443 203 S N -0.702 114.991 115.700 -0.011 0.000 2.368 203 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 203 S C 1.945 176.542 174.600 -0.005 0.000 1.030 203 S CA 1.324 59.521 58.200 -0.006 0.000 0.999 203 S CB -0.289 62.908 63.200 -0.004 0.000 0.844 203 S HN 0.754 nan 8.310 nan 0.000 0.459 204 E N 0.979 121.175 120.200 -0.007 0.000 2.070 204 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 204 E C 1.928 178.525 176.600 -0.004 0.000 1.004 204 E CA 1.382 57.779 56.400 -0.005 0.000 0.805 204 E CB -0.225 29.471 29.700 -0.006 0.000 0.744 204 E HN 0.497 nan 8.360 nan 0.000 0.451 205 I N 0.813 121.379 120.570 -0.006 0.000 2.202 205 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 205 I C 2.632 178.747 176.117 -0.003 0.000 1.091 205 I CA 0.974 62.270 61.300 -0.006 0.000 1.368 205 I CB -0.394 37.600 38.000 -0.010 0.000 1.058 205 I HN 0.192 nan 8.210 nan 0.000 0.410 206 A N 1.006 123.824 122.820 -0.004 0.000 1.978 206 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 206 A C 2.405 179.990 177.584 0.001 0.000 1.170 206 A CA 1.839 53.875 52.037 -0.001 0.000 0.636 206 A CB -1.404 17.595 19.000 -0.002 0.000 0.810 206 A HN 0.490 nan 8.150 nan 0.000 0.448 207 G N -0.746 108.055 108.800 0.001 0.000 2.448 207 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 207 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 207 G C 1.693 176.595 174.900 0.003 0.000 1.127 207 G CA 0.825 45.926 45.100 0.002 0.000 0.766 207 G HN 0.600 nan 8.290 nan 0.000 0.552 208 R N -0.397 120.105 120.500 0.003 0.000 2.254 208 R HA 0.071 4.411 4.340 -0.001 0.000 0.195 208 R C 2.167 178.473 176.300 0.009 0.000 0.957 208 R CA 1.212 57.316 56.100 0.005 0.000 1.024 208 R CB 0.187 30.490 30.300 0.005 0.000 0.952 208 R HN 0.443 nan 8.270 nan 0.000 0.484 209 T N -3.620 110.940 114.554 0.010 0.000 3.054 209 T HA 0.208 4.558 4.350 -0.001 0.000 0.255 209 T C 1.100 175.808 174.700 0.013 0.000 1.035 209 T CA 0.325 62.435 62.100 0.017 0.000 0.941 209 T CB 1.055 69.936 68.868 0.022 0.000 1.026 209 T HN 0.248 nan 8.240 nan 0.000 0.533 210 G N 1.061 109.866 108.800 0.008 0.000 2.248 210 G HA2 0.158 4.117 3.960 -0.001 0.000 0.263 210 G HA3 0.158 4.117 3.960 -0.001 0.000 0.263 210 G C 0.064 174.968 174.900 0.006 0.000 1.082 210 G CA -0.171 44.933 45.100 0.006 0.000 0.863 210 G HN 1.208 nan 8.290 nan 0.000 0.495 211 A N -0.733 122.090 122.820 0.005 0.000 2.384 211 A HA 0.880 5.199 4.320 -0.001 0.000 0.312 211 A C -0.032 177.555 177.584 0.005 0.000 1.113 211 A CA -0.152 51.887 52.037 0.005 0.000 0.779 211 A CB 1.448 20.449 19.000 0.002 0.000 1.307 211 A HN 0.629 nan 8.150 nan 0.000 0.436 212 E N 0.779 120.983 120.200 0.007 0.000 2.191 212 E HA 0.553 4.903 4.350 -0.001 0.000 0.278 212 E C -1.552 175.053 176.600 0.008 0.000 0.972 212 E CA -0.420 55.985 56.400 0.008 0.000 0.804 212 E CB 1.370 31.077 29.700 0.012 0.000 1.110 212 E HN 0.355 nan 8.360 nan 0.000 0.394 213 V N 4.901 124.819 119.914 0.007 0.000 2.409 213 V HA 0.290 4.409 4.120 -0.001 0.000 0.291 213 V C -0.605 175.497 176.094 0.013 0.000 1.020 213 V CA -0.551 61.753 62.300 0.007 0.000 0.848 213 V CB 1.603 33.426 31.823 0.001 0.000 0.990 213 V HN 0.739 nan 8.190 nan 0.000 0.430 214 Q N 3.695 123.507 119.800 0.020 0.000 2.323 214 Q HA 0.601 4.941 4.340 -0.001 0.000 0.271 214 Q C -1.352 174.672 176.000 0.039 0.000 1.048 214 Q CA -0.774 55.046 55.803 0.028 0.000 0.792 214 Q CB 3.236 31.993 28.738 0.032 0.000 1.280 214 Q HN 0.659 nan 8.270 nan 0.000 0.441 215 I N 4.228 124.822 120.570 0.040 0.000 2.382 215 I HA 0.433 4.603 4.170 -0.001 0.000 0.285 215 I C -1.818 174.334 176.117 0.057 0.000 1.007 215 I CA -0.619 60.712 61.300 0.052 0.000 1.142 215 I CB 0.783 38.807 38.000 0.042 0.000 1.289 215 I HN 0.546 nan 8.210 nan 0.000 0.453 216 L N 5.063 126.333 121.223 0.077 0.000 2.301 216 L HA 0.768 5.108 4.340 -0.001 0.000 0.249 216 L C 0.660 177.599 176.870 0.116 0.000 1.069 216 L CA -0.773 54.116 54.840 0.082 0.000 0.865 216 L CB 0.605 42.709 42.059 0.074 0.000 1.467 216 L HN 0.418 nan 8.230 nan 0.000 0.419 217 R N -0.282 120.289 120.500 0.119 0.000 2.087 217 R HA 0.182 4.522 4.340 -0.001 0.000 0.216 217 R C -0.078 176.355 176.300 0.222 0.000 1.114 217 R CA 0.641 56.844 56.100 0.172 0.000 1.002 217 R CB -0.113 30.257 30.300 0.117 0.000 0.903 217 R HN 0.862 nan 8.270 nan 0.000 0.445 218 D N 1.445 121.920 120.400 0.124 0.000 2.339 218 D HA 0.055 4.695 4.640 -0.001 0.000 0.256 218 D C -1.624 174.716 176.300 0.066 0.000 1.214 218 D CA -2.244 51.802 54.000 0.077 0.000 0.877 218 D CB 1.532 42.377 40.800 0.076 0.000 1.111 218 D HN 0.082 nan 8.370 nan 0.000 0.478 219 P HA -0.134 nan 4.420 nan 0.000 0.219 219 P C 1.369 178.558 177.300 -0.184 0.000 1.150 219 P CA 0.833 63.863 63.100 -0.117 0.000 0.814 219 P CB 0.042 31.553 31.700 -0.315 0.000 0.787 220 F N 0.935 120.851 119.950 -0.056 0.000 2.325 220 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 220 F C 2.713 178.501 175.800 -0.019 0.000 1.090 220 F CA 1.239 59.217 58.000 -0.037 0.000 1.392 220 F CB -0.681 38.291 39.000 -0.046 0.000 1.053 220 F HN 0.010 nan 8.300 nan 0.000 0.521 221 E N 0.515 120.795 120.200 0.135 0.000 2.072 221 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 221 E C 2.318 178.947 176.600 0.047 0.000 0.982 221 E CA 0.953 57.402 56.400 0.083 0.000 0.803 221 E CB -0.137 29.605 29.700 0.070 0.000 0.755 221 E HN 0.267 nan 8.360 nan 0.000 0.453 222 A N 1.240 124.081 122.820 0.035 0.000 1.930 222 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 222 A C 2.378 179.960 177.584 -0.003 0.000 1.175 222 A CA 1.545 53.597 52.037 0.025 0.000 0.627 222 A CB -0.672 18.354 19.000 0.042 0.000 0.815 222 A HN 0.408 nan 8.150 nan 0.000 0.443 223 A N -0.604 122.192 122.820 -0.039 0.000 2.067 223 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 223 A C 1.514 179.077 177.584 -0.036 0.000 1.158 223 A CA 0.540 52.539 52.037 -0.063 0.000 0.661 223 A CB -0.375 18.536 19.000 -0.148 0.000 0.801 223 A HN 0.488 nan 8.150 nan 0.000 0.452 224 R N -0.188 120.310 120.500 -0.004 0.000 2.480 224 R HA 0.251 4.591 4.340 -0.001 0.000 0.303 224 R C 1.260 177.534 176.300 -0.042 0.000 0.985 224 R CA 0.967 57.066 56.100 -0.003 0.000 1.051 224 R CB -0.308 30.004 30.300 0.020 0.000 0.935 224 R HN 0.715 nan 8.270 nan 0.000 0.410 225 G N 2.290 111.043 108.800 -0.077 0.000 2.189 225 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.267 225 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.267 225 G C 0.157 174.886 174.900 -0.285 0.000 0.975 225 G CA 0.229 45.238 45.100 -0.152 0.000 0.644 225 G HN 0.911 nan 8.290 nan 0.000 0.537 226 A N 0.105 122.808 122.820 -0.196 0.000 2.440 226 A HA 0.588 4.908 4.320 -0.001 0.000 0.251 226 A C 1.102 178.516 177.584 -0.285 0.000 1.089 226 A CA 0.541 52.466 52.037 -0.186 0.000 0.779 226 A CB 0.106 19.067 19.000 -0.063 0.000 1.022 226 A HN 0.481 nan 8.150 nan 0.000 0.492 227 H N 1.498 120.513 119.070 -0.092 0.000 2.525 227 H HA 0.167 4.722 4.556 -0.001 0.000 0.275 227 H C -0.478 174.857 175.328 0.013 0.000 0.984 227 H CA 0.882 56.847 56.048 -0.138 0.000 1.264 227 H CB 0.308 29.726 29.762 -0.574 0.000 1.432 227 H HN 0.541 nan 8.280 nan 0.000 0.549 228 I N 1.452 122.085 120.570 0.105 0.000 2.498 228 I HA 0.194 4.363 4.170 -0.001 0.000 0.290 228 I C -0.648 175.534 176.117 0.107 0.000 1.032 228 I CA -0.237 61.154 61.300 0.152 0.000 1.073 228 I CB 2.870 40.980 38.000 0.185 0.000 1.251 228 I HN -0.157 nan 8.210 nan 0.000 0.426 229 L N 5.872 127.145 121.223 0.083 0.000 2.313 229 L HA 0.502 4.841 4.340 -0.001 0.000 0.283 229 L C -1.389 175.523 176.870 0.070 0.000 1.013 229 L CA -0.821 54.046 54.840 0.046 0.000 0.816 229 L CB 1.397 43.446 42.059 -0.016 0.000 1.236 229 L HN 0.500 nan 8.230 nan 0.000 0.419 230 Y N 2.275 122.546 120.300 -0.049 0.000 2.391 230 Y HA 0.594 5.144 4.550 -0.001 0.000 0.341 230 Y C -0.091 175.651 175.900 -0.264 0.000 0.965 230 Y CA -0.391 57.675 58.100 -0.058 0.000 1.067 230 Y CB 2.252 40.770 38.460 0.097 0.000 1.199 230 Y HN 0.558 nan 8.280 nan 0.000 0.450 231 T N 3.157 117.651 114.554 -0.099 0.000 2.696 231 T HA 0.551 4.900 4.350 -0.001 0.000 0.291 231 T C -2.142 172.304 174.700 -0.424 0.000 1.095 231 T CA -0.351 61.539 62.100 -0.351 0.000 1.026 231 T CB 1.706 70.385 68.868 -0.315 0.000 1.390 231 T HN 0.706 nan 8.240 nan 0.000 0.513 232 D N -0.441 119.710 120.400 -0.416 0.000 2.665 232 D HA 0.405 5.044 4.640 -0.001 0.000 0.287 232 D C -0.815 175.344 176.300 -0.235 0.000 1.266 232 D CA -0.319 53.451 54.000 -0.385 0.000 0.830 232 D CB 1.606 42.442 40.800 0.060 0.000 1.356 232 D HN 0.436 nan 8.370 nan 0.000 0.437 233 V N 1.873 121.699 119.914 -0.146 0.000 2.901 233 V HA 0.024 4.143 4.120 -0.001 0.000 0.307 233 V C 0.473 176.529 176.094 -0.063 0.000 1.084 233 V CA 0.077 62.276 62.300 -0.168 0.000 1.184 233 V CB 0.160 31.889 31.823 -0.157 0.000 0.941 233 V HN 0.393 nan 8.190 nan 0.000 0.493 234 W N 2.119 123.249 121.300 -0.282 0.000 2.093 234 W HA 0.250 4.909 4.660 -0.001 0.000 0.352 234 W C 1.131 177.396 176.519 -0.424 0.000 1.294 234 W CA -0.764 56.159 57.345 -0.704 0.000 1.290 234 W CB -0.250 28.630 29.460 -0.967 0.000 1.149 234 W HN 0.672 nan 8.180 nan 0.000 0.606 246 R N 1.197 121.807 120.500 0.184 0.000 2.136 246 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 246 R C 2.100 178.451 176.300 0.086 0.000 1.131 246 R CA 2.115 58.313 56.100 0.164 0.000 0.937 246 R CB -0.710 29.710 30.300 0.200 0.000 0.863 246 R HN 0.119 nan 8.270 nan 0.000 0.435 247 L N 1.653 122.946 121.223 0.116 0.000 1.955 247 L HA -0.245 4.094 4.340 -0.001 0.000 0.213 247 L C 2.399 179.271 176.870 0.004 0.000 1.072 247 L CA 1.892 56.796 54.840 0.107 0.000 0.755 247 L CB -0.775 41.371 42.059 0.144 0.000 0.888 247 L HN 0.239 nan 8.230 nan 0.000 0.432 248 Q N -1.102 118.715 119.800 0.027 0.000 2.173 248 Q HA -0.266 4.074 4.340 -0.001 0.000 0.208 248 Q C 2.172 178.137 176.000 -0.060 0.000 0.989 248 Q CA 1.791 57.599 55.803 0.008 0.000 0.872 248 Q CB -0.484 28.282 28.738 0.047 0.000 0.909 248 Q HN 0.443 nan 8.270 nan 0.000 0.420 249 L N -0.914 120.231 121.223 -0.130 0.000 2.072 249 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 249 L C 1.478 178.031 176.870 -0.529 0.000 1.079 249 L CA 1.726 56.374 54.840 -0.319 0.000 0.752 249 L CB -0.096 41.720 42.059 -0.405 0.000 0.906 249 L HN 0.079 nan 8.230 nan 0.000 0.436 250 F N -1.186 118.413 119.950 -0.585 0.000 2.717 250 F HA 0.138 4.664 4.527 -0.001 0.000 0.297 250 F C 2.247 177.703 175.800 -0.574 0.000 1.113 250 F CA 0.253 57.718 58.000 -0.892 0.000 1.319 250 F CB -0.160 37.460 39.000 -2.300 0.000 1.097 250 F HN 0.100 nan 8.300 nan 0.000 0.595 251 E N 0.684 120.758 120.200 -0.209 0.000 2.136 251 E HA -0.346 4.004 4.350 -0.001 0.000 0.202 251 E C 1.592 178.289 176.600 0.161 0.000 1.019 251 E CA 2.114 58.586 56.400 0.119 0.000 0.819 251 E CB 0.064 29.828 29.700 0.107 0.000 0.739 251 E HN 0.452 nan 8.360 nan 0.000 0.458 252 Q N -0.932 118.880 119.800 0.020 0.000 2.369 252 Q HA -0.082 4.258 4.340 -0.001 0.000 0.206 252 Q C 0.027 175.879 176.000 -0.248 0.000 0.963 252 Q CA 0.766 56.500 55.803 -0.115 0.000 0.894 252 Q CB -0.045 28.526 28.738 -0.278 0.000 0.965 252 Q HN 0.374 nan 8.270 nan 0.000 0.475 253 Y N 1.418 121.772 120.300 0.091 0.000 2.767 253 Y HA 0.284 4.834 4.550 -0.001 0.000 0.354 253 Y C -0.034 176.016 175.900 0.251 0.000 1.292 253 Y CA -0.433 57.734 58.100 0.112 0.000 1.749 253 Y CB 0.029 38.556 38.460 0.112 0.000 1.841 253 Y HN 0.007 nan 8.280 nan 0.000 0.454 254 Q N 2.206 122.127 119.800 0.201 0.000 2.323 254 Q HA 0.430 4.770 4.340 -0.001 0.000 0.271 254 Q C -1.221 174.794 176.000 0.025 0.000 1.048 254 Q CA -1.347 54.566 55.803 0.184 0.000 0.792 254 Q CB 1.979 30.851 28.738 0.223 0.000 1.280 254 Q HN 0.630 nan 8.270 nan 0.000 0.441 255 I N 3.811 124.377 120.570 -0.006 0.000 2.322 255 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 255 I C -1.246 174.858 176.117 -0.022 0.000 1.060 255 I CA 0.316 61.585 61.300 -0.053 0.000 1.309 255 I CB -0.005 37.954 38.000 -0.068 0.000 1.415 255 I HN 0.663 nan 8.210 nan 0.000 0.492 256 N N 5.355 124.048 118.700 -0.012 0.000 3.038 256 N HA 0.642 5.381 4.740 -0.001 0.000 0.307 256 N C 0.596 176.122 175.510 0.027 0.000 1.441 256 N CA -0.389 52.673 53.050 0.020 0.000 0.772 256 N CB 0.674 39.194 38.487 0.055 0.000 1.651 256 N HN 0.419 nan 8.380 nan 0.000 0.593 257 A N -0.356 122.488 122.820 0.040 0.000 1.948 257 A HA -0.035 4.285 4.320 -0.001 0.000 0.220 257 A C 2.078 179.706 177.584 0.074 0.000 1.177 257 A CA 2.424 54.488 52.037 0.044 0.000 0.636 257 A CB -1.624 17.400 19.000 0.040 0.000 0.815 257 A HN 0.840 nan 8.150 nan 0.000 0.449 258 A N -0.779 122.113 122.820 0.120 0.000 1.898 258 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 258 A C 2.126 179.885 177.584 0.291 0.000 1.181 258 A CA 1.666 53.831 52.037 0.213 0.000 0.620 258 A CB -0.583 18.585 19.000 0.281 0.000 0.819 258 A HN 0.604 nan 8.150 nan 0.000 0.442 259 L N -0.461 120.841 121.223 0.132 0.000 2.046 259 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 259 L C 2.322 179.166 176.870 -0.042 0.000 1.077 259 L CA 1.415 56.169 54.840 -0.143 0.000 0.747 259 L CB -0.373 41.477 42.059 -0.348 0.000 0.896 259 L HN 0.423 nan 8.230 nan 0.000 0.432 260 L N -0.611 120.609 121.223 -0.005 0.000 2.017 260 L HA -0.274 4.065 4.340 -0.001 0.000 0.208 260 L C 2.319 179.205 176.870 0.027 0.000 1.073 260 L CA 1.846 56.688 54.840 0.005 0.000 0.745 260 L CB -0.480 41.585 42.059 0.010 0.000 0.894 260 L HN 0.430 nan 8.230 nan 0.000 0.432 261 N N -0.711 118.020 118.700 0.051 0.000 2.205 261 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 261 N C 1.580 177.125 175.510 0.058 0.000 1.015 261 N CA 1.449 54.531 53.050 0.053 0.000 0.862 261 N CB -0.185 38.338 38.487 0.059 0.000 0.986 261 N HN 0.316 nan 8.380 nan 0.000 0.429 262 C N -0.064 119.290 119.300 0.091 0.000 2.576 262 C HA 0.518 4.978 4.460 -0.001 0.000 0.267 262 C C 1.223 176.237 174.990 0.041 0.000 1.364 262 C CA -0.377 58.701 59.018 0.100 0.000 1.723 262 C CB -1.965 25.916 27.740 0.236 0.000 1.778 262 C HN 0.484 nan 8.230 nan 0.000 0.572 263 A N 0.566 123.391 122.820 0.008 0.000 2.247 263 A HA 0.768 5.088 4.320 -0.001 0.000 0.313 263 A C 0.414 177.967 177.584 -0.051 0.000 1.109 263 A CA 0.051 52.067 52.037 -0.035 0.000 0.890 263 A CB -0.049 18.926 19.000 -0.041 0.000 1.239 263 A HN 0.506 nan 8.150 nan 0.000 0.506 264 A N -0.841 121.903 122.820 -0.126 0.000 2.586 264 A HA 0.406 4.725 4.320 -0.001 0.000 0.231 264 A C 1.593 179.163 177.584 -0.024 0.000 1.055 264 A CA 0.548 52.497 52.037 -0.146 0.000 0.756 264 A CB -0.598 18.154 19.000 -0.413 0.000 0.988 264 A HN 2.118 nan 8.150 nan 0.000 0.509 265 A N 1.602 124.431 122.820 0.014 0.000 1.958 265 A HA -0.146 4.173 4.320 -0.001 0.000 0.221 265 A C 1.273 178.906 177.584 0.081 0.000 1.178 265 A CA 2.152 54.217 52.037 0.047 0.000 0.642 265 A CB -0.491 18.539 19.000 0.051 0.000 0.816 265 A HN 0.872 nan 8.150 nan 0.000 0.453 266 E N 0.181 120.468 120.200 0.144 0.000 2.423 266 E HA 0.570 4.919 4.350 -0.001 0.000 0.198 266 E C 0.336 177.100 176.600 0.275 0.000 1.038 266 E CA 0.265 56.782 56.400 0.194 0.000 1.011 266 E CB -0.471 29.381 29.700 0.253 0.000 1.118 266 E HN 0.530 nan 8.360 nan 0.000 0.451 267 A N 0.738 123.676 122.820 0.197 0.000 2.555 267 A HA 0.234 4.553 4.320 -0.001 0.000 0.233 267 A C -0.001 177.700 177.584 0.195 0.000 1.060 267 A CA 0.074 52.237 52.037 0.209 0.000 0.759 267 A CB 0.073 19.120 19.000 0.079 0.000 0.995 267 A HN 0.276 nan 8.150 nan 0.000 0.506 268 I N 0.734 121.448 120.570 0.240 0.000 2.797 268 I HA 0.485 4.654 4.170 -0.001 0.000 0.307 268 I C -0.381 175.778 176.117 0.070 0.000 1.033 268 I CA -0.317 61.062 61.300 0.132 0.000 1.071 268 I CB 2.313 40.413 38.000 0.168 0.000 1.255 268 I HN 0.339 nan 8.210 nan 0.000 0.445 269 V N 5.830 125.739 119.914 -0.008 0.000 2.444 269 V HA 0.508 4.628 4.120 -0.001 0.000 0.294 269 V C -0.387 175.622 176.094 -0.142 0.000 1.022 269 V CA -0.613 61.649 62.300 -0.063 0.000 0.850 269 V CB 1.465 33.240 31.823 -0.080 0.000 0.992 269 V HN 0.401 nan 8.190 nan 0.000 0.426 270 L N 4.193 125.289 121.223 -0.212 0.000 2.333 270 L HA 0.705 5.045 4.340 -0.001 0.000 0.269 270 L C -0.793 175.715 176.870 -0.602 0.000 1.010 270 L CA -0.738 53.858 54.840 -0.407 0.000 0.818 270 L CB 2.157 43.938 42.059 -0.462 0.000 1.306 270 L HN 0.754 nan 8.230 nan 0.000 0.430 271 H N 0.200 118.864 119.070 -0.676 0.000 3.128 271 H HA 0.144 4.700 4.556 -0.001 0.000 0.336 271 H C 0.510 175.596 175.328 -0.403 0.000 1.026 271 H CA -0.847 54.871 56.048 -0.549 0.000 1.376 271 H CB 1.504 31.035 29.762 -0.387 0.000 1.882 271 H HN 0.845 nan 8.280 nan 0.000 0.479 272 C N 4.154 123.438 119.300 -0.026 0.000 2.449 272 C HA 0.309 4.769 4.460 -0.001 0.000 0.283 272 C C 0.886 175.949 174.990 0.123 0.000 1.453 272 C CA -0.132 58.932 59.018 0.078 0.000 1.779 272 C CB -1.847 25.992 27.740 0.165 0.000 1.779 272 C HN 0.809 nan 8.230 nan 0.000 0.546 273 L N -1.163 120.223 121.223 0.271 0.000 0.584 273 L HA -0.083 4.256 4.340 -0.001 0.000 0.356 273 L C -2.121 174.773 176.870 0.040 0.000 0.992 273 L CA 0.012 54.860 54.840 0.014 0.000 1.223 273 L CB -1.010 41.021 42.059 -0.046 0.000 0.009 273 L HN 0.156 nan 8.230 nan 0.000 0.091 274 P HA 0.457 nan 4.420 nan 0.000 0.276 274 P C -1.103 176.015 177.300 -0.303 0.000 1.252 274 P CA -0.409 62.610 63.100 -0.135 0.000 0.802 274 P CB 1.305 32.957 31.700 -0.079 0.000 1.035 275 A N 1.088 123.656 122.820 -0.420 0.000 2.355 275 A HA 0.566 4.886 4.320 -0.001 0.000 0.324 275 A C -0.639 176.760 177.584 -0.309 0.000 1.117 275 A CA -0.563 51.150 52.037 -0.540 0.000 0.785 275 A CB 0.626 19.155 19.000 -0.785 0.000 1.254 275 A HN 0.608 nan 8.150 nan 0.000 0.453 276 H N 1.966 120.932 119.070 -0.173 0.000 2.683 276 H HA 0.259 4.815 4.556 -0.001 0.000 0.270 276 H C -0.176 175.031 175.328 -0.200 0.000 1.201 276 H CA -0.304 55.633 56.048 -0.186 0.000 1.277 276 H CB 0.247 29.862 29.762 -0.246 0.000 1.400 276 H HN 0.612 nan 8.280 nan 0.000 0.504 277 R N 0.430 120.911 120.500 -0.032 0.000 2.538 277 R HA 0.217 4.556 4.340 -0.001 0.000 0.282 277 R C 1.098 177.360 176.300 -0.062 0.000 1.009 277 R CA 1.149 57.216 56.100 -0.055 0.000 1.063 277 R CB 0.307 30.588 30.300 -0.032 0.000 0.945 277 R HN 0.986 nan 8.270 nan 0.000 0.414 278 G N 1.609 110.368 108.800 -0.068 0.000 2.232 278 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.226 278 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.226 278 G C 0.548 175.387 174.900 -0.101 0.000 0.996 278 G CA 0.297 45.366 45.100 -0.050 0.000 0.626 278 G HN 0.624 nan 8.290 nan 0.000 0.509 279 E N -0.016 120.012 120.200 -0.287 0.000 2.430 279 E HA 0.123 4.472 4.350 -0.001 0.000 0.253 279 E C 2.046 178.214 176.600 -0.721 0.000 0.903 279 E CA 0.135 56.062 56.400 -0.789 0.000 1.082 279 E CB -0.266 28.692 29.700 -1.238 0.000 1.751 279 E HN 0.343 nan 8.360 nan 0.000 0.530 280 E N 1.831 121.508 120.200 -0.873 0.000 2.347 280 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 280 E C 0.863 177.412 176.600 -0.085 0.000 1.008 280 E CA 0.619 56.830 56.400 -0.314 0.000 0.852 280 E CB -0.156 29.327 29.700 -0.362 0.000 0.783 280 E HN 0.304 nan 8.360 nan 0.000 0.505 281 I N -2.475 118.032 120.570 -0.105 0.000 3.004 281 I HA 0.434 4.604 4.170 -0.001 0.000 0.305 281 I C -0.557 175.532 176.117 -0.047 0.000 1.312 281 I CA -0.926 60.348 61.300 -0.043 0.000 0.992 281 I CB 2.148 40.138 38.000 -0.016 0.000 1.282 281 I HN -0.106 nan 8.210 nan 0.000 0.449 282 T N -1.274 113.264 114.554 -0.026 0.000 2.929 282 T HA 0.393 4.743 4.350 -0.001 0.000 0.284 282 T C 0.437 175.123 174.700 -0.024 0.000 1.014 282 T CA -0.005 62.084 62.100 -0.017 0.000 1.051 282 T CB 1.581 70.451 68.868 0.002 0.000 1.028 282 T HN 0.851 nan 8.240 nan 0.000 0.485 283 D N 0.137 120.528 120.400 -0.015 0.000 2.117 283 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 283 D C 1.835 178.135 176.300 -0.000 0.000 0.987 283 D CA 1.539 55.535 54.000 -0.008 0.000 0.829 283 D CB -0.069 40.732 40.800 0.002 0.000 0.961 283 D HN 0.816 nan 8.370 nan 0.000 0.460 284 E N -0.203 119.998 120.200 0.002 0.000 2.049 284 E HA -0.209 4.141 4.350 -0.001 0.000 0.198 284 E C 2.069 178.669 176.600 0.001 0.000 1.007 284 E CA 1.509 57.912 56.400 0.006 0.000 0.809 284 E CB -0.080 29.626 29.700 0.009 0.000 0.749 284 E HN 0.215 nan 8.360 nan 0.000 0.450 285 V N 1.165 121.073 119.914 -0.009 0.000 2.307 285 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 285 V C 2.585 178.655 176.094 -0.041 0.000 1.045 285 V CA 1.942 64.230 62.300 -0.021 0.000 1.024 285 V CB -0.459 31.348 31.823 -0.026 0.000 0.651 285 V HN 0.396 nan 8.190 nan 0.000 0.449 286 M N -0.403 119.165 119.600 -0.053 0.000 2.108 286 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 286 M C 1.768 178.049 176.300 -0.033 0.000 1.066 286 M CA 1.712 56.958 55.300 -0.091 0.000 1.107 286 M CB -0.084 32.458 32.600 -0.096 0.000 1.356 286 M HN 0.268 nan 8.290 nan 0.000 0.406 287 E N 0.082 120.297 120.200 0.024 0.000 2.465 287 E HA 0.169 4.519 4.350 -0.001 0.000 0.191 287 E C 0.671 177.300 176.600 0.048 0.000 1.053 287 E CA 0.140 56.586 56.400 0.077 0.000 0.869 287 E CB -0.087 29.656 29.700 0.072 0.000 0.977 287 E HN 0.480 nan 8.360 nan 0.000 0.483 288 G N 2.424 111.234 108.800 0.016 0.000 2.616 288 G HA2 0.165 4.125 3.960 -0.001 0.000 0.268 288 G HA3 0.165 4.125 3.960 -0.001 0.000 0.268 288 G C -1.362 173.544 174.900 0.009 0.000 1.213 288 G CA -0.880 44.226 45.100 0.011 0.000 0.926 288 G HN -0.085 nan 8.290 nan 0.000 0.523 289 P HA -0.008 nan 4.420 nan 0.000 0.234 289 P C 1.056 178.352 177.300 -0.007 0.000 1.167 289 P CA 0.441 63.544 63.100 0.006 0.000 0.763 289 P CB 0.411 32.115 31.700 0.007 0.000 0.835 290 R N -0.367 120.126 120.500 -0.012 0.000 2.334 290 R HA 0.173 4.512 4.340 -0.001 0.000 0.216 290 R C 0.983 177.258 176.300 -0.042 0.000 0.905 290 R CA 0.091 56.181 56.100 -0.018 0.000 1.064 290 R CB -0.321 29.977 30.300 -0.003 0.000 1.046 290 R HN 0.127 nan 8.270 nan 0.000 0.508 291 S N 1.171 116.835 115.700 -0.061 0.000 2.528 291 S HA 0.190 4.660 4.470 -0.001 0.000 0.277 291 S C 0.718 175.235 174.600 -0.137 0.000 1.297 291 S CA -0.305 57.821 58.200 -0.124 0.000 1.052 291 S CB 0.603 63.708 63.200 -0.159 0.000 0.917 291 S HN 0.079 nan 8.310 nan 0.000 0.492 292 R N 4.262 124.655 120.500 -0.177 0.000 2.629 292 R HA 0.295 4.634 4.340 -0.001 0.000 0.408 292 R C 1.150 177.310 176.300 -0.232 0.000 1.057 292 R CA -0.108 55.905 56.100 -0.145 0.000 1.119 292 R CB -0.505 29.744 30.300 -0.086 0.000 1.403 292 R HN 0.684 nan 8.270 nan 0.000 0.576 293 I N -0.658 119.640 120.570 -0.453 0.000 2.264 293 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 293 I C 1.485 177.277 176.117 -0.542 0.000 1.111 293 I CA 1.956 62.874 61.300 -0.637 0.000 1.382 293 I CB -0.072 37.317 38.000 -1.018 0.000 1.060 293 I HN 0.235 nan 8.210 nan 0.000 0.418 294 W N 0.722 121.992 121.300 -0.050 0.000 2.476 294 W HA -0.105 4.555 4.660 -0.001 0.000 0.281 294 W C 2.149 178.653 176.519 -0.026 0.000 1.230 294 W CA -0.104 57.216 57.345 -0.041 0.000 1.287 294 W CB -0.336 29.102 29.460 -0.037 0.000 1.108 294 W HN 0.054 nan 8.180 nan 0.000 0.567 295 D N 0.322 120.803 120.400 0.134 0.000 2.149 295 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 295 D C 1.830 178.165 176.300 0.058 0.000 0.972 295 D CA 1.313 55.369 54.000 0.094 0.000 0.835 295 D CB -0.521 40.312 40.800 0.055 0.000 0.966 295 D HN 0.303 nan 8.370 nan 0.000 0.476 296 E N 0.807 121.006 120.200 -0.001 0.000 2.058 296 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 296 E C 1.962 178.559 176.600 -0.005 0.000 0.997 296 E CA 1.134 57.523 56.400 -0.018 0.000 0.801 296 E CB 0.038 29.685 29.700 -0.088 0.000 0.746 296 E HN 0.142 nan 8.360 nan 0.000 0.450 297 A N 1.289 124.115 122.820 0.011 0.000 1.902 297 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 297 A C 2.100 179.692 177.584 0.013 0.000 1.181 297 A CA 1.735 53.790 52.037 0.032 0.000 0.623 297 A CB -0.651 18.421 19.000 0.120 0.000 0.818 297 A HN 0.475 nan 8.150 nan 0.000 0.443 298 E N -0.042 120.183 120.200 0.042 0.000 2.077 298 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 298 E C 1.377 177.933 176.600 -0.073 0.000 0.989 298 E CA 1.203 57.598 56.400 -0.008 0.000 0.800 298 E CB -0.187 29.557 29.700 0.073 0.000 0.746 298 E HN 0.538 nan 8.360 nan 0.000 0.452 299 N N 0.728 119.452 118.700 0.041 0.000 2.519 299 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 299 N C 1.553 177.038 175.510 -0.042 0.000 1.062 299 N CA 0.450 53.548 53.050 0.079 0.000 0.910 299 N CB -0.161 38.389 38.487 0.106 0.000 0.958 299 N HN 0.156 nan 8.380 nan 0.000 0.445 300 R N 0.769 121.210 120.500 -0.099 0.000 2.091 300 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 300 R C 2.074 178.233 176.300 -0.235 0.000 1.136 300 R CA 0.583 56.588 56.100 -0.158 0.000 0.959 300 R CB -1.019 29.191 30.300 -0.149 0.000 0.856 300 R HN 0.274 nan 8.270 nan 0.000 0.437 301 L N 0.793 121.850 121.223 -0.278 0.000 2.017 301 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 301 L C 2.155 178.855 176.870 -0.284 0.000 1.073 301 L CA 1.950 56.589 54.840 -0.334 0.000 0.745 301 L CB -0.865 40.943 42.059 -0.419 0.000 0.894 301 L HN 0.162 nan 8.230 nan 0.000 0.432 302 H N -0.008 119.026 119.070 -0.060 0.000 2.389 302 H HA 0.062 4.617 4.556 -0.001 0.000 0.299 302 H C 2.197 177.496 175.328 -0.048 0.000 1.081 302 H CA 1.332 57.356 56.048 -0.040 0.000 1.345 302 H CB -0.638 29.113 29.762 -0.018 0.000 1.393 302 H HN 0.544 nan 8.280 nan 0.000 0.520 303 A N 1.222 124.060 122.820 0.029 0.000 1.858 303 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 303 A C 2.384 179.929 177.584 -0.065 0.000 1.190 303 A CA 1.587 53.616 52.037 -0.014 0.000 0.617 303 A CB -0.564 18.411 19.000 -0.042 0.000 0.827 303 A HN 0.404 nan 8.150 nan 0.000 0.443 304 Q N -0.416 119.289 119.800 -0.158 0.000 2.170 304 Q HA -0.144 4.196 4.340 -0.001 0.000 0.203 304 Q C 2.024 177.978 176.000 -0.076 0.000 0.976 304 Q CA 1.534 57.215 55.803 -0.205 0.000 0.858 304 Q CB -0.151 28.227 28.738 -0.600 0.000 0.907 304 Q HN 0.630 nan 8.270 nan 0.000 0.433 305 K N 0.242 120.609 120.400 -0.055 0.000 2.057 305 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 305 K C 2.095 178.697 176.600 0.002 0.000 1.049 305 K CA 1.133 57.419 56.287 -0.001 0.000 0.931 305 K CB -0.137 32.381 32.500 0.030 0.000 0.714 305 K HN 0.155 nan 8.250 nan 0.000 0.440 306 A N 1.164 123.980 122.820 -0.006 0.000 1.902 306 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 306 A C 2.366 179.899 177.584 -0.085 0.000 1.181 306 A CA 1.831 53.852 52.037 -0.026 0.000 0.623 306 A CB -0.847 18.147 19.000 -0.010 0.000 0.818 306 A HN 0.224 nan 8.150 nan 0.000 0.443 307 V N -1.675 118.194 119.914 -0.075 0.000 2.358 307 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 307 V C 2.252 178.310 176.094 -0.060 0.000 1.047 307 V CA 1.924 64.163 62.300 -0.102 0.000 1.035 307 V CB -0.946 30.864 31.823 -0.022 0.000 0.658 307 V HN 0.442 nan 8.190 nan 0.000 0.452 308 L N 0.641 121.870 121.223 0.009 0.000 2.046 308 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 308 L C 3.064 179.934 176.870 -0.001 0.000 1.077 308 L CA 1.809 56.670 54.840 0.033 0.000 0.747 308 L CB -0.895 41.207 42.059 0.073 0.000 0.896 308 L HN 0.460 nan 8.230 nan 0.000 0.432 309 A N -0.114 122.699 122.820 -0.012 0.000 1.873 309 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 309 A C 2.513 180.074 177.584 -0.038 0.000 1.186 309 A CA 1.613 53.645 52.037 -0.008 0.000 0.616 309 A CB -0.700 18.302 19.000 0.003 0.000 0.823 309 A HN 0.393 nan 8.150 nan 0.000 0.442 310 A N -0.444 122.299 122.820 -0.128 0.000 1.933 310 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 310 A C 2.082 179.580 177.584 -0.143 0.000 1.175 310 A CA 1.519 53.413 52.037 -0.237 0.000 0.628 310 A CB -0.457 18.087 19.000 -0.760 0.000 0.814 310 A HN 0.468 nan 8.150 nan 0.000 0.444 311 L N -2.190 118.962 121.223 -0.118 0.000 2.354 311 L HA 0.129 4.469 4.340 -0.001 0.000 0.212 311 L C 2.380 179.253 176.870 0.005 0.000 1.091 311 L CA 0.595 55.413 54.840 -0.036 0.000 0.828 311 L CB -0.216 41.823 42.059 -0.034 0.000 0.973 311 L HN 0.383 nan 8.230 nan 0.000 0.461 312 M N -0.879 118.723 119.600 0.004 0.000 2.538 312 M HA 0.201 4.680 4.480 -0.001 0.000 0.259 312 M C 1.416 177.733 176.300 0.028 0.000 1.217 312 M CA 0.053 55.364 55.300 0.018 0.000 1.131 312 M CB 0.159 32.770 32.600 0.018 0.000 1.382 312 M HN 0.176 nan 8.290 nan 0.000 0.520 313 G N 0.000 108.816 108.800 0.026 0.000 5.446 313 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 313 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 313 G CA 0.000 45.123 45.100 0.038 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925