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 1lto_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcLDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE DEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.105 176.117 -0.020 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 3.840 123.739 119.914 -0.024 0.000 2.459 17 V HA 0.723 4.843 4.120 0.000 0.000 0.295 17 V C 1.051 177.134 176.094 -0.018 0.000 1.029 17 V CA 0.335 62.624 62.300 -0.018 0.000 0.874 17 V CB 1.448 33.257 31.823 -0.025 0.000 0.985 17 V HN 1.134 nan 8.190 nan 0.000 0.438 18 G N 3.452 112.246 108.800 -0.009 0.000 2.153 18 G HA2 -0.152 3.808 3.960 0.000 0.000 0.252 18 G HA3 -0.152 3.808 3.960 0.000 0.000 0.252 18 G C 0.475 175.372 174.900 -0.004 0.000 0.994 18 G CA 0.322 45.417 45.100 -0.009 0.000 0.698 18 G HN 1.317 nan 8.290 nan 0.000 0.521 19 G N -1.097 107.707 108.800 0.006 0.000 2.702 19 G HA2 0.821 4.781 3.960 0.000 0.000 0.254 19 G HA3 0.821 4.781 3.960 0.000 0.000 0.254 19 G C -0.119 174.810 174.900 0.048 0.000 1.380 19 G CA 0.273 45.391 45.100 0.030 0.000 1.042 19 G HN 1.144 nan 8.290 nan 0.000 0.557 20 Q N -1.493 118.351 119.800 0.074 0.000 2.626 20 Q HA 0.464 4.804 4.340 0.000 0.000 0.300 20 Q C -1.103 174.926 176.000 0.048 0.000 0.988 20 Q CA -0.849 54.993 55.803 0.066 0.000 0.761 20 Q CB 1.728 30.523 28.738 0.094 0.000 1.494 20 Q HN 0.528 nan 8.270 nan 0.000 0.439 21 E N 0.318 120.534 120.200 0.027 0.000 2.392 21 E HA 0.379 4.729 4.350 0.000 0.000 0.264 21 E C -0.932 175.670 176.600 0.002 0.000 1.024 21 E CA -0.043 56.355 56.400 -0.004 0.000 0.903 21 E CB 0.865 30.559 29.700 -0.010 0.000 0.963 21 E HN 0.579 nan 8.360 nan 0.000 0.432 22 A N 5.396 128.202 122.820 -0.023 0.000 2.363 22 A HA 0.398 4.718 4.320 0.000 0.000 0.270 22 A C -2.313 175.214 177.584 -0.095 0.000 1.121 22 A CA -1.510 50.531 52.037 0.007 0.000 0.800 22 A CB 0.365 19.428 19.000 0.105 0.000 1.052 22 A HN 0.536 nan 8.150 nan 0.000 0.493 23 P HA 0.121 nan 4.420 nan 0.000 0.269 23 P C 0.623 177.789 177.300 -0.223 0.000 1.209 23 P CA -0.130 62.861 63.100 -0.181 0.000 0.776 23 P CB 0.497 32.059 31.700 -0.229 0.000 0.876 24 R N 1.236 121.634 120.500 -0.170 0.000 2.127 24 R HA -0.126 4.214 4.340 0.000 0.000 0.238 24 R C 1.849 178.018 176.300 -0.218 0.000 1.134 24 R CA 2.032 58.034 56.100 -0.163 0.000 0.975 24 R CB -0.621 29.617 30.300 -0.103 0.000 0.865 24 R HN 0.591 nan 8.270 nan 0.000 0.447 25 S N 0.005 115.560 115.700 -0.242 0.000 2.607 25 S HA 0.072 4.542 4.470 0.000 0.000 0.224 25 S C 0.502 174.833 174.600 -0.448 0.000 0.969 25 S CA 0.243 58.279 58.200 -0.273 0.000 0.927 25 S CB 0.185 63.262 63.200 -0.206 0.000 0.772 25 S HN -0.048 nan 8.310 nan 0.000 0.533 26 K N 0.893 120.910 120.400 -0.640 0.000 2.123 26 K HA 0.277 4.597 4.320 0.000 0.000 0.259 26 K C -0.631 175.273 176.600 -1.160 0.000 0.960 26 K CA -0.811 54.764 56.287 -1.186 0.000 0.872 26 K CB 0.703 32.160 32.500 -1.739 0.000 1.079 26 K HN 0.532 nan 8.250 nan 0.000 0.440 27 W N 1.233 121.933 121.300 -1.000 0.000 5.820 27 W HA -0.128 4.532 4.660 0.000 0.000 0.415 27 W C -1.463 174.226 176.519 -1.383 0.000 1.627 27 W CA -0.451 55.985 57.345 -1.516 0.000 0.991 27 W CB -1.740 27.181 29.460 -0.900 0.000 2.842 27 W HN 0.517 nan 8.180 nan 0.000 1.416 28 P HA -0.172 nan 4.420 nan 0.000 0.228 28 P C 1.101 178.118 177.300 -0.472 0.000 1.151 28 P CA 2.165 64.842 63.100 -0.704 0.000 0.770 28 P CB -0.186 31.060 31.700 -0.757 0.000 0.786 29 W N -0.656 120.564 121.300 -0.132 0.000 3.211 29 W HA 0.406 5.066 4.660 0.000 0.000 0.292 29 W C 0.615 177.135 176.519 0.001 0.000 1.268 29 W CA -0.702 56.613 57.345 -0.050 0.000 1.702 29 W CB -1.505 27.941 29.460 -0.023 0.000 1.092 29 W HN -0.168 nan 8.180 nan 0.000 0.643 30 Q N 3.017 122.805 119.800 -0.020 0.000 2.330 30 Q HA 0.292 4.632 4.340 0.000 0.000 0.279 30 Q C -0.203 175.901 176.000 0.173 0.000 1.024 30 Q CA 0.144 56.004 55.803 0.094 0.000 0.900 30 Q CB 1.036 29.711 28.738 -0.105 0.000 1.221 30 Q HN 0.290 nan 8.270 nan 0.000 0.396 31 V N 0.617 120.664 119.914 0.222 0.000 3.040 31 V HA 0.848 4.968 4.120 0.000 0.000 0.312 31 V C -0.869 175.394 176.094 0.281 0.000 1.115 31 V CA -0.638 61.789 62.300 0.212 0.000 0.998 31 V CB 2.194 34.085 31.823 0.113 0.000 1.042 31 V HN 0.718 nan 8.190 nan 0.000 0.433 32 S N 3.208 118.995 115.700 0.144 0.000 2.473 32 S HA 0.741 5.211 4.470 0.000 0.000 0.307 32 S C -0.733 173.774 174.600 -0.154 0.000 1.094 32 S CA -0.744 57.478 58.200 0.036 0.000 1.070 32 S CB 0.712 63.756 63.200 -0.260 0.000 1.019 32 S HN 0.806 nan 8.310 nan 0.000 0.480 33 L N 5.282 126.265 121.223 -0.399 0.000 2.289 33 L HA 0.634 4.974 4.340 0.000 0.000 0.285 33 L C 0.218 176.772 176.870 -0.526 0.000 1.049 33 L CA -0.928 53.584 54.840 -0.546 0.000 0.804 33 L CB 0.881 42.379 42.059 -0.935 0.000 1.195 33 L HN 0.485 nan 8.230 nan 0.000 0.428 34 R N 2.504 122.999 120.500 -0.007 0.000 2.562 34 R HA 0.631 4.971 4.340 0.000 0.000 0.298 34 R C -0.913 175.790 176.300 0.673 0.000 0.961 34 R CA -0.776 55.520 56.100 0.328 0.000 0.881 34 R CB 2.547 33.030 30.300 0.304 0.000 1.159 34 R HN 0.376 nan 8.270 nan 0.000 0.450 35 V N 2.535 122.779 119.914 0.549 0.000 2.628 35 V HA 0.470 4.590 4.120 0.000 0.000 0.306 35 V C -0.563 175.478 176.094 -0.089 0.000 1.045 35 V CA -1.005 61.418 62.300 0.206 0.000 0.905 35 V CB 2.005 33.686 31.823 -0.236 0.000 0.997 35 V HN 0.637 nan 8.190 nan 0.000 0.436 36 R N 5.917 126.175 120.500 -0.404 0.000 2.316 36 R HA 0.281 4.621 4.340 0.000 0.000 0.314 36 R C -0.243 175.705 176.300 -0.587 0.000 1.069 36 R CA -0.123 55.389 56.100 -0.980 0.000 0.959 36 R CB -0.580 29.028 30.300 -1.154 0.000 0.987 36 R HN 0.773 nan 8.270 nan 0.000 0.446 37 Y N 1.843 122.008 120.300 -0.226 0.000 2.791 37 Y HA -0.159 4.391 4.550 0.000 0.000 0.353 37 Y C -0.314 175.457 175.900 -0.215 0.000 1.262 37 Y CA -0.413 57.566 58.100 -0.202 0.000 1.424 37 Y CB -0.086 38.281 38.460 -0.155 0.000 1.301 37 Y HN 0.590 nan 8.280 nan 0.000 0.689 38 W N 2.601 123.915 121.300 0.024 0.000 2.365 38 W HA 0.338 4.998 4.660 0.000 0.000 0.371 38 W C 0.126 176.670 176.519 0.042 0.000 1.006 38 W CA -0.536 56.811 57.345 0.002 0.000 1.528 38 W CB 0.360 29.871 29.460 0.085 0.000 1.497 38 W HN 0.393 nan 8.180 nan 0.000 0.367 39 M N 3.559 123.116 119.600 -0.072 0.000 2.188 39 M HA 0.187 4.667 4.480 0.000 0.000 0.357 39 M C 0.126 176.577 176.300 0.252 0.000 1.204 39 M CA -0.748 54.535 55.300 -0.029 0.000 1.095 39 M CB 0.591 32.880 32.600 -0.518 0.000 1.604 39 M HN 0.387 nan 8.290 nan 0.000 0.464 40 H N 5.012 124.202 119.070 0.200 0.000 3.004 40 H HA 0.065 4.621 4.556 0.000 0.000 0.316 40 H C -0.318 175.076 175.328 0.109 0.000 1.014 40 H CA 1.004 57.055 56.048 0.006 0.000 1.454 40 H CB 0.274 29.929 29.762 -0.177 0.000 1.472 40 H HN 0.619 nan 8.280 nan 0.000 0.571 41 F N 1.029 120.730 119.950 -0.414 0.000 2.784 41 F HA 0.442 4.969 4.527 0.000 0.000 0.323 41 F C -0.400 175.173 175.800 -0.380 0.000 1.085 41 F CA -0.769 57.075 58.000 -0.261 0.000 1.196 41 F CB -0.096 38.818 39.000 -0.142 0.000 1.053 41 F HN 0.441 nan 8.300 nan 0.000 0.578 42 c N 0.362 118.237 118.600 -1.209 0.000 3.292 42 c HA 0.701 5.271 4.570 0.000 0.000 0.338 42 c C 0.590 174.327 174.090 -0.589 0.000 1.323 42 c CA -0.690 55.214 56.329 -0.707 0.000 1.232 42 c CB 1.115 43.303 42.510 -0.536 0.000 1.517 42 c HN 0.703 nan 8.230 nan 0.000 0.470 43 G N -0.035 108.692 108.800 -0.121 0.000 2.531 43 G HA2 0.826 4.786 3.960 0.000 0.000 0.313 43 G HA3 0.826 4.786 3.960 0.000 0.000 0.313 43 G C -0.187 174.698 174.900 -0.025 0.000 1.238 43 G CA 0.237 45.386 45.100 0.083 0.000 0.994 43 G HN 1.522 nan 8.290 nan 0.000 0.493 44 G N -1.621 107.210 108.800 0.052 0.000 2.495 44 G HA2 0.634 4.594 3.960 0.000 0.000 0.294 44 G HA3 0.634 4.594 3.960 0.000 0.000 0.294 44 G C -0.916 174.051 174.900 0.111 0.000 1.397 44 G CA 0.321 45.447 45.100 0.044 0.000 0.790 44 G HN 1.482 nan 8.290 nan 0.000 0.486 45 S N -1.150 114.623 115.700 0.121 0.000 2.548 45 S HA 0.683 5.153 4.470 0.000 0.000 0.286 45 S C -1.094 173.616 174.600 0.184 0.000 1.098 45 S CA -0.728 57.581 58.200 0.182 0.000 0.930 45 S CB 2.027 65.297 63.200 0.117 0.000 1.070 45 S HN 1.124 nan 8.310 nan 0.000 0.480 46 L N 3.087 124.455 121.223 0.241 0.000 2.295 46 L HA 0.480 4.821 4.340 0.000 0.000 0.288 46 L C 0.532 177.540 176.870 0.229 0.000 1.079 46 L CA -0.316 54.661 54.840 0.228 0.000 0.830 46 L CB 0.072 42.266 42.059 0.226 0.000 1.200 46 L HN 0.837 nan 8.230 nan 0.000 0.438 47 I N 1.385 122.094 120.570 0.232 0.000 3.956 47 I HA 0.336 4.506 4.170 0.000 0.000 0.333 47 I C 0.082 176.379 176.117 0.300 0.000 1.302 47 I CA -0.056 61.372 61.300 0.213 0.000 1.122 47 I CB -0.081 38.017 38.000 0.164 0.000 1.013 47 I HN 0.566 nan 8.210 nan 0.000 0.405 48 H N 0.829 120.032 119.070 0.221 0.000 3.121 48 H HA 0.237 4.793 4.556 0.000 0.000 0.337 48 H C -2.767 172.700 175.328 0.231 0.000 1.198 48 H CA -0.911 55.278 56.048 0.236 0.000 1.274 48 H CB 2.081 32.017 29.762 0.289 0.000 1.954 48 H HN -0.298 nan 8.280 nan 0.000 0.531 49 P HA -0.171 nan 4.420 nan 0.000 0.219 49 P C 0.806 178.201 177.300 0.159 0.000 1.145 49 P CA 1.711 64.799 63.100 -0.020 0.000 0.813 49 P CB 0.271 31.877 31.700 -0.156 0.000 0.771 50 Q N -3.405 116.686 119.800 0.485 0.000 2.164 50 Q HA 0.130 4.470 4.340 0.000 0.000 0.226 50 Q C -0.833 175.140 176.000 -0.046 0.000 0.813 50 Q CA -0.230 55.685 55.803 0.188 0.000 0.978 50 Q CB 0.433 29.238 28.738 0.112 0.000 1.149 50 Q HN 0.103 nan 8.270 nan 0.000 0.489 51 W N -0.158 121.290 121.300 0.247 0.000 2.785 51 W HA 0.592 5.252 4.660 0.000 0.000 0.333 51 W C -1.032 175.552 176.519 0.109 0.000 1.062 51 W CA -0.713 56.700 57.345 0.114 0.000 1.233 51 W CB 1.577 31.058 29.460 0.036 0.000 1.413 51 W HN -0.330 nan 8.180 nan 0.000 0.489 52 V N 4.447 124.536 119.914 0.292 0.000 2.495 52 V HA 0.420 4.540 4.120 0.000 0.000 0.298 52 V C -0.748 175.464 176.094 0.196 0.000 1.031 52 V CA -1.063 61.356 62.300 0.198 0.000 0.871 52 V CB 1.518 33.406 31.823 0.108 0.000 0.988 52 V HN 0.388 nan 8.190 nan 0.000 0.432 53 L N 5.016 126.336 121.223 0.161 0.000 2.289 53 L HA 0.831 5.171 4.340 0.000 0.000 0.285 53 L C 0.042 176.961 176.870 0.081 0.000 1.049 53 L CA 1.162 56.083 54.840 0.136 0.000 0.804 53 L CB 1.668 43.800 42.059 0.121 0.000 1.195 53 L HN 0.856 nan 8.230 nan 0.000 0.428 54 T N 2.903 117.490 114.554 0.054 0.000 2.626 54 T HA 0.801 5.151 4.350 0.000 0.000 0.299 54 T C -1.508 173.151 174.700 -0.068 0.000 1.181 54 T CA -0.047 62.043 62.100 -0.017 0.000 1.053 54 T CB 0.989 69.826 68.868 -0.052 0.000 1.566 54 T HN 0.856 nan 8.240 nan 0.000 0.486 55 A N 0.472 123.195 122.820 -0.162 0.000 2.301 55 A HA 0.764 5.085 4.320 0.000 0.000 0.312 55 A C 1.392 178.758 177.584 -0.363 0.000 1.182 55 A CA 0.225 52.108 52.037 -0.256 0.000 0.826 55 A CB 0.600 19.418 19.000 -0.303 0.000 1.134 55 A HN 1.188 nan 8.150 nan 0.000 0.501 56 A N 1.323 123.851 122.820 -0.487 0.000 1.908 56 A HA -0.189 4.131 4.320 0.000 0.000 0.218 56 A C 1.852 179.042 177.584 -0.657 0.000 1.181 56 A CA 1.930 53.592 52.037 -0.626 0.000 0.627 56 A CB -1.146 17.247 19.000 -1.012 0.000 0.818 56 A HN 1.135 nan 8.150 nan 0.000 0.445 57 H N -1.449 117.142 119.070 -0.799 0.000 2.489 57 H HA -0.138 4.418 4.556 0.000 0.000 0.295 57 H C 1.903 177.180 175.328 -0.085 0.000 1.082 57 H CA 1.538 57.398 56.048 -0.314 0.000 1.295 57 H CB -0.760 28.968 29.762 -0.057 0.000 1.380 57 H HN 0.431 nan 8.280 nan 0.000 0.548 58 c N 1.096 119.390 118.600 -0.510 0.000 2.435 58 c HA 0.071 4.641 4.570 0.000 0.000 0.279 58 c C 1.143 175.261 174.090 0.047 0.000 1.321 58 c CA -0.286 55.915 56.329 -0.213 0.000 1.752 58 c CB -0.755 41.617 42.510 -0.231 0.000 1.959 58 c HN 0.317 nan 8.230 nan 0.000 0.500 59 L N 1.023 122.231 121.223 -0.025 0.000 2.375 59 L HA 0.333 4.673 4.340 0.000 0.000 0.268 59 L C 0.286 177.155 176.870 -0.001 0.000 1.058 59 L CA -0.438 54.410 54.840 0.013 0.000 0.803 59 L CB -0.155 41.913 42.059 0.015 0.000 1.212 59 L HN 0.138 nan 8.230 nan 0.000 0.451 60 D N 1.046 121.438 120.400 -0.014 0.000 2.662 60 D HA -0.125 4.515 4.640 0.000 0.000 0.233 60 D C 1.075 177.388 176.300 0.021 0.000 1.129 60 D CA 0.106 54.107 54.000 0.002 0.000 0.851 60 D CB 0.776 41.574 40.800 -0.003 0.000 1.152 60 D HN 0.287 nan 8.370 nan 0.000 0.507 61 L N 4.660 125.898 121.223 0.025 0.000 2.263 61 L HA -0.153 4.187 4.340 0.000 0.000 0.216 61 L C 2.519 179.428 176.870 0.065 0.000 1.111 61 L CA 1.778 56.639 54.840 0.036 0.000 0.773 61 L CB -0.927 41.141 42.059 0.015 0.000 0.906 61 L HN 0.625 nan 8.230 nan 0.000 0.439 62 A N -0.996 121.864 122.820 0.067 0.000 2.015 62 A HA -0.162 4.158 4.320 0.000 0.000 0.219 62 A C 2.122 179.835 177.584 0.215 0.000 1.163 62 A CA 1.807 53.909 52.037 0.109 0.000 0.646 62 A CB -0.885 18.160 19.000 0.074 0.000 0.806 62 A HN 0.495 nan 8.150 nan 0.000 0.448 63 T N -2.732 111.918 114.554 0.160 0.000 3.235 63 T HA 0.474 4.824 4.350 0.000 0.000 0.251 63 T C -0.100 174.814 174.700 0.357 0.000 1.060 63 T CA -0.095 62.110 62.100 0.174 0.000 0.949 63 T CB -0.400 68.458 68.868 -0.018 0.000 1.020 63 T HN 0.227 nan 8.240 nan 0.000 0.564 64 L N 0.897 122.340 121.223 0.368 0.000 2.408 64 L HA 0.769 5.109 4.340 0.000 0.000 0.268 64 L C -1.269 175.678 176.870 0.128 0.000 0.986 64 L CA -0.795 54.236 54.840 0.317 0.000 0.820 64 L CB 1.911 44.081 42.059 0.185 0.000 1.303 64 L HN -0.047 nan 8.230 nan 0.000 0.411 65 R N 3.133 123.660 120.500 0.045 0.000 2.774 65 R HA 0.716 5.056 4.340 0.000 0.000 0.272 65 R C -1.644 174.595 176.300 -0.102 0.000 1.000 65 R CA -0.840 55.145 56.100 -0.192 0.000 0.906 65 R CB 2.181 32.133 30.300 -0.581 0.000 1.227 65 R HN 0.464 nan 8.270 nan 0.000 0.468 66 V N 1.852 121.691 119.914 -0.125 0.000 2.483 66 V HA 0.309 4.429 4.120 0.000 0.000 0.295 66 V C -0.394 175.637 176.094 -0.106 0.000 1.035 66 V CA -0.644 61.600 62.300 -0.093 0.000 0.896 66 V CB 1.806 33.591 31.823 -0.063 0.000 0.986 66 V HN 0.593 nan 8.190 nan 0.000 0.447 67 Q N 3.936 123.682 119.800 -0.090 0.000 2.330 67 Q HA 0.548 4.888 4.340 0.000 0.000 0.269 67 Q C -1.267 174.717 176.000 -0.028 0.000 1.022 67 Q CA -0.418 55.334 55.803 -0.085 0.000 0.796 67 Q CB 1.564 30.221 28.738 -0.135 0.000 1.271 67 Q HN 0.501 nan 8.270 nan 0.000 0.450 68 L N 2.357 123.577 121.223 -0.005 0.000 2.479 68 L HA 0.459 4.799 4.340 0.000 0.000 0.248 68 L C 0.217 177.128 176.870 0.068 0.000 1.205 68 L CA -0.202 54.661 54.840 0.037 0.000 0.817 68 L CB 0.111 42.186 42.059 0.026 0.000 1.162 68 L HN 0.811 nan 8.230 nan 0.000 0.486 69 R N 1.409 121.957 120.500 0.081 0.000 2.478 69 R HA -0.060 4.280 4.340 0.000 0.000 0.281 69 R C -0.488 175.875 176.300 0.104 0.000 0.939 69 R CA 0.954 57.114 56.100 0.100 0.000 1.120 69 R CB -0.115 30.170 30.300 -0.025 0.000 0.885 69 R HN 0.641 nan 8.270 nan 0.000 0.415 70 E N 2.475 122.796 120.200 0.203 0.000 2.308 70 E HA 0.056 4.406 4.350 0.000 0.000 0.275 70 E C -0.535 176.189 176.600 0.206 0.000 0.890 70 E CA -0.694 55.800 56.400 0.157 0.000 0.754 70 E CB 1.661 31.413 29.700 0.087 0.000 1.207 70 E HN 0.656 nan 8.360 nan 0.000 0.426 71 Q N 1.506 121.353 119.800 0.079 0.000 2.123 71 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 71 Q C -0.515 175.333 176.000 -0.254 0.000 0.966 71 Q CA 1.690 57.436 55.803 -0.096 0.000 0.845 71 Q CB 0.170 28.812 28.738 -0.159 0.000 0.907 71 Q HN 0.485 nan 8.270 nan 0.000 0.439 72 H N -0.685 118.493 119.070 0.180 0.000 2.727 72 H HA 0.342 4.898 4.556 0.000 0.000 0.330 72 H C -0.995 174.469 175.328 0.227 0.000 0.986 72 H CA -0.679 55.482 56.048 0.189 0.000 1.251 72 H CB 1.027 30.740 29.762 -0.082 0.000 1.493 72 H HN 0.079 nan 8.280 nan 0.000 0.515 73 L N 3.801 125.104 121.223 0.134 0.000 2.559 73 L HA -0.214 4.126 4.340 0.000 0.000 0.282 73 L C 0.242 177.090 176.870 -0.037 0.000 1.232 73 L CA 0.809 55.377 54.840 -0.452 0.000 0.885 73 L CB 0.010 41.354 42.059 -1.192 0.000 1.131 73 L HN 0.961 nan 8.230 nan 0.000 0.498 74 Y N 0.337 120.646 120.300 0.014 0.000 4.545 74 Y HA -0.357 4.193 4.550 0.000 0.000 0.306 74 Y C 0.374 176.237 175.900 -0.061 0.000 1.060 74 Y CA 0.640 58.728 58.100 -0.020 0.000 1.834 74 Y CB -2.244 36.161 38.460 -0.091 0.000 1.008 74 Y HN 0.451 nan 8.280 nan 0.000 0.436 80 D N 2.037 122.465 120.400 0.047 0.000 2.443 80 D HA 0.078 4.718 4.640 0.000 0.000 0.239 80 D C 0.204 176.496 176.300 -0.014 0.000 1.136 80 D CA 0.805 54.811 54.000 0.010 0.000 0.879 80 D CB 0.693 41.512 40.800 0.032 0.000 1.195 80 D HN 0.149 nan 8.370 nan 0.000 0.443 81 Q N 1.748 121.523 119.800 -0.043 0.000 3.412 81 Q HA 0.262 4.602 4.340 0.000 0.000 0.219 81 Q C -0.649 175.292 176.000 -0.098 0.000 0.913 81 Q CA -0.356 55.413 55.803 -0.056 0.000 0.722 81 Q CB 1.043 29.762 28.738 -0.032 0.000 1.385 81 Q HN 0.297 nan 8.270 nan 0.000 0.461 82 L N 2.427 123.554 121.223 -0.159 0.000 2.426 82 L HA 0.353 4.693 4.340 0.000 0.000 0.271 82 L C -0.179 176.564 176.870 -0.212 0.000 1.169 82 L CA -0.011 54.683 54.840 -0.243 0.000 0.836 82 L CB 0.348 42.135 42.059 -0.454 0.000 1.112 82 L HN 0.363 nan 8.230 nan 0.000 0.465 83 L N 4.896 126.003 121.223 -0.193 0.000 2.341 83 L HA 0.517 4.857 4.340 0.000 0.000 0.278 83 L C -2.198 174.578 176.870 -0.157 0.000 1.005 83 L CA -1.994 52.758 54.840 -0.147 0.000 0.818 83 L CB 2.071 44.071 42.059 -0.098 0.000 1.259 83 L HN 0.380 nan 8.230 nan 0.000 0.418 84 P HA 0.162 nan 4.420 nan 0.000 0.274 84 P C -0.911 176.332 177.300 -0.095 0.000 1.231 84 P CA -0.314 62.719 63.100 -0.112 0.000 0.790 84 P CB 1.880 33.527 31.700 -0.088 0.000 0.951 85 V N 2.048 121.915 119.914 -0.078 0.000 2.448 85 V HA 0.132 4.252 4.120 0.000 0.000 0.295 85 V C 1.611 177.654 176.094 -0.084 0.000 1.025 85 V CA 0.046 62.293 62.300 -0.088 0.000 0.859 85 V CB 1.273 33.061 31.823 -0.058 0.000 0.988 85 V HN 0.732 nan 8.190 nan 0.000 0.431 86 S N 4.210 119.837 115.700 -0.123 0.000 2.478 86 S HA 0.215 4.685 4.470 0.000 0.000 0.222 86 S C 0.718 175.261 174.600 -0.095 0.000 1.008 86 S CA 0.036 58.174 58.200 -0.103 0.000 0.928 86 S CB 0.275 63.402 63.200 -0.122 0.000 0.781 86 S HN 0.702 nan 8.310 nan 0.000 0.518 87 R N -0.475 119.948 120.500 -0.128 0.000 2.604 87 R HA 0.597 4.937 4.340 0.000 0.000 0.261 87 R C -2.286 173.971 176.300 -0.072 0.000 1.080 87 R CA -0.643 55.403 56.100 -0.090 0.000 0.917 87 R CB 1.206 31.447 30.300 -0.098 0.000 1.252 87 R HN 0.293 nan 8.270 nan 0.000 0.456 88 I N 4.974 125.532 120.570 -0.021 0.000 2.465 88 I HA 0.435 4.606 4.170 0.000 0.000 0.291 88 I C -0.509 175.618 176.117 0.016 0.000 1.014 88 I CA -0.831 60.476 61.300 0.011 0.000 1.093 88 I CB 2.145 40.160 38.000 0.025 0.000 1.267 88 I HN 0.462 nan 8.210 nan 0.000 0.431 89 I N 6.872 127.460 120.570 0.030 0.000 2.448 89 I HA 0.303 4.473 4.170 0.000 0.000 0.281 89 I C -0.634 175.599 176.117 0.193 0.000 1.027 89 I CA -0.695 60.612 61.300 0.011 0.000 1.111 89 I CB 1.694 39.504 38.000 -0.317 0.000 1.236 89 I HN 0.143 nan 8.210 nan 0.000 0.452 90 V N 5.110 125.124 119.914 0.167 0.000 2.432 90 V HA 0.143 4.263 4.120 0.000 0.000 0.275 90 V C 0.273 176.469 176.094 0.170 0.000 1.043 90 V CA -0.582 61.802 62.300 0.140 0.000 0.925 90 V CB 1.071 32.951 31.823 0.095 0.000 0.985 90 V HN 0.623 nan 8.190 nan 0.000 0.466 91 H N 8.702 127.692 119.070 -0.134 0.000 3.125 91 H HA 0.024 4.580 4.556 0.000 0.000 0.310 91 H C -1.214 174.076 175.328 -0.063 0.000 0.980 91 H CA -0.563 55.240 56.048 -0.408 0.000 1.422 91 H CB 1.090 30.290 29.762 -0.937 0.000 1.432 91 H HN 0.433 nan 8.280 nan 0.000 0.577 92 P HA -0.193 nan 4.420 nan 0.000 0.220 92 P C 0.739 178.143 177.300 0.173 0.000 1.148 92 P CA 1.073 64.210 63.100 0.062 0.000 0.803 92 P CB 0.440 32.149 31.700 0.016 0.000 0.782 93 Q N -1.083 118.933 119.800 0.360 0.000 2.436 93 Q HA 0.003 4.343 4.340 0.000 0.000 0.209 93 Q C 0.736 176.840 176.000 0.173 0.000 0.965 93 Q CA 0.036 55.992 55.803 0.256 0.000 0.910 93 Q CB -0.777 28.118 28.738 0.261 0.000 0.980 93 Q HN 0.322 nan 8.270 nan 0.000 0.491 94 F N 0.844 120.848 119.950 0.089 0.000 2.543 94 F HA -0.032 4.495 4.527 0.000 0.000 0.375 94 F C 0.784 176.668 175.800 0.140 0.000 1.075 94 F CA -0.004 58.021 58.000 0.042 0.000 1.225 94 F CB 0.316 39.310 39.000 -0.011 0.000 1.099 94 F HN -0.064 nan 8.300 nan 0.000 0.561 95 Y N 6.260 125.882 120.300 -1.129 0.000 3.116 95 Y HA 0.471 5.021 4.550 0.000 0.000 0.220 95 Y C -0.666 174.542 175.900 -1.153 0.000 0.965 95 Y CA -0.140 57.462 58.100 -0.830 0.000 1.476 95 Y CB 0.032 38.256 38.460 -0.393 0.000 1.493 95 Y HN 0.423 nan 8.280 nan 0.000 0.423 96 I N 0.350 120.238 120.570 -1.138 0.000 2.769 96 I HA 0.229 4.400 4.170 0.000 0.000 0.298 96 I C 0.550 176.454 176.117 -0.355 0.000 1.128 96 I CA -0.760 60.088 61.300 -0.754 0.000 1.031 96 I CB 1.820 39.508 38.000 -0.520 0.000 1.235 96 I HN 0.270 nan 8.210 nan 0.000 0.423 97 I N 3.502 124.081 120.570 0.015 0.000 2.143 97 I HA -0.357 3.814 4.170 0.000 0.000 0.245 97 I C 1.678 177.777 176.117 -0.030 0.000 1.068 97 I CA 1.872 63.254 61.300 0.137 0.000 1.326 97 I CB -0.214 37.805 38.000 0.033 0.000 1.028 97 I HN 0.726 nan 8.210 nan 0.000 0.412 98 Q N -0.121 119.591 119.800 -0.147 0.000 2.439 98 Q HA -0.139 4.201 4.340 0.000 0.000 0.211 98 Q C 1.690 177.601 176.000 -0.149 0.000 0.978 98 Q CA 1.663 57.348 55.803 -0.196 0.000 0.897 98 Q CB -0.446 28.151 28.738 -0.234 0.000 0.956 98 Q HN 0.654 nan 8.270 nan 0.000 0.483 99 T N -4.106 110.376 114.554 -0.120 0.000 3.134 99 T HA 0.548 4.898 4.350 0.000 0.000 0.260 99 T C 0.893 175.551 174.700 -0.070 0.000 1.027 99 T CA -0.062 61.981 62.100 -0.094 0.000 0.913 99 T CB 0.221 69.043 68.868 -0.077 0.000 1.046 99 T HN 0.351 nan 8.240 nan 0.000 0.553 100 G N 1.421 110.198 108.800 -0.038 0.000 2.642 100 G HA2 0.233 4.193 3.960 0.000 0.000 0.231 100 G HA3 0.233 4.193 3.960 0.000 0.000 0.231 100 G C 0.513 175.446 174.900 0.055 0.000 1.338 100 G CA 0.393 45.491 45.100 -0.003 0.000 0.883 100 G HN 1.625 nan 8.290 nan 0.000 0.570 101 A N -1.655 121.135 122.820 -0.050 0.000 2.847 101 A HA -0.146 4.174 4.320 0.000 0.000 0.263 101 A C 0.779 178.228 177.584 -0.225 0.000 1.391 101 A CA 2.274 54.105 52.037 -0.343 0.000 0.866 101 A CB -1.763 17.073 19.000 -0.273 0.000 1.057 101 A HN 2.381 nan 8.150 nan 0.000 0.673 102 D N 0.035 120.401 120.400 -0.057 0.000 2.498 102 D HA 0.521 5.161 4.640 0.000 0.000 0.229 102 D C -0.202 175.920 176.300 -0.297 0.000 1.188 102 D CA 0.670 54.565 54.000 -0.175 0.000 1.028 102 D CB -0.364 40.461 40.800 0.042 0.000 1.087 102 D HN 0.671 nan 8.370 nan 0.000 0.510 103 I N 1.260 121.575 120.570 -0.425 0.000 2.842 103 I HA 0.651 4.821 4.170 0.000 0.000 0.297 103 I C -1.785 174.180 176.117 -0.253 0.000 1.380 103 I CA -0.519 60.584 61.300 -0.329 0.000 1.018 103 I CB 1.658 39.395 38.000 -0.439 0.000 1.311 103 I HN 0.328 nan 8.210 nan 0.000 0.439 104 A N 6.534 129.342 122.820 -0.020 0.000 2.602 104 A HA 0.887 5.207 4.320 0.000 0.000 0.290 104 A C -2.228 175.509 177.584 0.255 0.000 1.114 104 A CA -0.570 51.561 52.037 0.157 0.000 0.683 104 A CB 1.828 20.838 19.000 0.017 0.000 1.281 104 A HN 0.600 nan 8.150 nan 0.000 0.416 105 L N -0.048 121.333 121.223 0.264 0.000 2.388 105 L HA 0.665 5.005 4.340 0.000 0.000 0.264 105 L C -1.603 175.387 176.870 0.200 0.000 0.998 105 L CA -0.749 54.237 54.840 0.243 0.000 0.817 105 L CB 2.116 44.297 42.059 0.203 0.000 1.338 105 L HN 0.561 nan 8.230 nan 0.000 0.414 106 L N 2.179 123.520 121.223 0.196 0.000 2.376 106 L HA 0.406 4.746 4.340 0.000 0.000 0.275 106 L C -0.270 176.521 176.870 -0.133 0.000 0.987 106 L CA -0.091 54.771 54.840 0.036 0.000 0.828 106 L CB 1.858 43.927 42.059 0.017 0.000 1.249 106 L HN 0.477 nan 8.230 nan 0.000 0.409 107 E N 3.699 123.628 120.200 -0.451 0.000 2.167 107 E HA 0.427 4.777 4.350 0.000 0.000 0.284 107 E C -0.830 175.471 176.600 -0.498 0.000 1.016 107 E CA -0.560 55.254 56.400 -0.977 0.000 0.817 107 E CB 0.828 29.723 29.700 -1.341 0.000 1.080 107 E HN 0.501 nan 8.360 nan 0.000 0.397 108 L N 3.672 124.656 121.223 -0.399 0.000 2.464 108 L HA 0.062 4.402 4.340 0.000 0.000 0.264 108 L C 1.514 178.258 176.870 -0.209 0.000 1.199 108 L CA -0.187 54.522 54.840 -0.220 0.000 0.818 108 L CB 0.487 42.466 42.059 -0.134 0.000 1.102 108 L HN 0.683 nan 8.230 nan 0.000 0.473 109 E N 0.664 120.781 120.200 -0.138 0.000 2.106 109 E HA -0.120 4.230 4.350 0.000 0.000 0.192 109 E C -0.074 176.475 176.600 -0.085 0.000 0.984 109 E CA 1.290 57.626 56.400 -0.107 0.000 0.806 109 E CB 0.323 29.976 29.700 -0.078 0.000 0.750 109 E HN 0.485 nan 8.360 nan 0.000 0.458 110 E N -1.003 119.155 120.200 -0.071 0.000 2.343 110 E HA 0.403 4.753 4.350 0.000 0.000 0.270 110 E C -2.597 173.986 176.600 -0.029 0.000 0.895 110 E CA -2.632 53.744 56.400 -0.041 0.000 0.767 110 E CB 1.857 31.539 29.700 -0.030 0.000 1.248 110 E HN -0.128 nan 8.360 nan 0.000 0.440 111 P HA 0.096 nan 4.420 nan 0.000 0.273 111 P C -0.889 176.418 177.300 0.013 0.000 1.250 111 P CA -0.493 62.622 63.100 0.025 0.000 0.793 111 P CB 0.484 32.209 31.700 0.042 0.000 1.011 112 V N -1.442 118.485 119.914 0.022 0.000 2.713 112 V HA 0.530 4.650 4.120 0.000 0.000 0.307 112 V C -0.073 176.034 176.094 0.022 0.000 1.052 112 V CA -1.020 61.292 62.300 0.020 0.000 0.967 112 V CB 1.420 33.263 31.823 0.033 0.000 1.019 112 V HN 0.397 nan 8.190 nan 0.000 0.459 113 N N 3.234 121.946 118.700 0.020 0.000 2.411 113 N HA 0.330 5.070 4.740 0.000 0.000 0.259 113 N C -0.206 175.325 175.510 0.035 0.000 1.103 113 N CA -0.476 52.587 53.050 0.021 0.000 0.954 113 N CB 0.575 39.071 38.487 0.015 0.000 1.085 113 N HN 0.956 nan 8.380 nan 0.000 0.485 114 I N 1.491 122.085 120.570 0.041 0.000 2.416 114 I HA 0.447 4.617 4.170 0.000 0.000 0.288 114 I C -0.069 176.085 176.117 0.062 0.000 1.051 114 I CA -0.382 60.961 61.300 0.072 0.000 1.375 114 I CB 0.884 38.933 38.000 0.082 0.000 1.407 114 I HN 0.527 nan 8.210 nan 0.000 0.516 115 S N 2.971 118.723 115.700 0.087 0.000 2.745 115 S HA 0.405 4.875 4.470 0.000 0.000 0.306 115 S C 0.928 175.602 174.600 0.123 0.000 1.137 115 S CA -0.080 58.160 58.200 0.068 0.000 0.900 115 S CB 1.316 64.543 63.200 0.044 0.000 1.176 115 S HN 0.827 nan 8.310 nan 0.000 0.520 116 S N 0.489 116.239 115.700 0.083 0.000 2.419 116 S HA -0.083 4.387 4.470 0.000 0.000 0.233 116 S C 1.567 176.236 174.600 0.116 0.000 1.016 116 S CA 0.597 58.863 58.200 0.111 0.000 0.974 116 S CB -0.579 62.644 63.200 0.039 0.000 0.786 116 S HN 0.723 nan 8.310 nan 0.000 0.492 117 R N 0.130 120.660 120.500 0.050 0.000 2.140 117 R HA 0.292 4.632 4.340 0.000 0.000 0.213 117 R C -0.363 175.908 176.300 -0.048 0.000 1.059 117 R CA 0.517 56.603 56.100 -0.022 0.000 1.000 117 R CB 0.155 30.441 30.300 -0.023 0.000 0.910 117 R HN 0.271 nan 8.270 nan 0.000 0.455 118 V N 3.232 123.161 119.914 0.026 0.000 2.409 118 V HA 0.275 4.395 4.120 0.000 0.000 0.290 118 V C -0.580 175.595 176.094 0.135 0.000 1.017 118 V CA -0.740 61.569 62.300 0.015 0.000 0.841 118 V CB 1.239 33.080 31.823 0.029 0.000 1.003 118 V HN 0.380 nan 8.190 nan 0.000 0.426 119 H N 1.671 120.788 119.070 0.079 0.000 2.967 119 H HA 0.461 5.017 4.556 0.000 0.000 0.318 119 H C -0.415 175.064 175.328 0.252 0.000 1.375 119 H CA -0.356 55.773 56.048 0.134 0.000 1.132 119 H CB 1.646 31.477 29.762 0.115 0.000 1.848 119 H HN 0.539 nan 8.280 nan 0.000 0.524 120 T N -0.649 114.164 114.554 0.433 0.000 2.856 120 T HA 0.319 4.669 4.350 0.000 0.000 0.306 120 T C 0.332 175.293 174.700 0.435 0.000 1.062 120 T CA -0.478 61.843 62.100 0.368 0.000 1.083 120 T CB 1.171 70.192 68.868 0.254 0.000 0.984 120 T HN 0.441 nan 8.240 nan 0.000 0.542 121 V N 3.343 123.367 119.914 0.184 0.000 2.630 121 V HA 0.570 4.690 4.120 0.000 0.000 0.305 121 V C -0.048 176.002 176.094 -0.073 0.000 1.046 121 V CA -1.380 60.792 62.300 -0.213 0.000 0.934 121 V CB 1.626 32.838 31.823 -1.018 0.000 1.003 121 V HN 1.077 nan 8.190 nan 0.000 0.451 122 M N 5.749 125.316 119.600 -0.055 0.000 2.216 122 M HA 0.455 4.935 4.480 0.000 0.000 0.356 122 M C -0.776 175.544 176.300 0.033 0.000 1.205 122 M CA -0.367 54.957 55.300 0.040 0.000 1.122 122 M CB 0.878 33.530 32.600 0.086 0.000 1.571 122 M HN 0.582 nan 8.290 nan 0.000 0.464 123 L N 6.398 127.671 121.223 0.082 0.000 2.436 123 L HA 0.412 4.752 4.340 0.000 0.000 0.265 123 L C -1.927 175.028 176.870 0.142 0.000 1.168 123 L CA -1.789 53.113 54.840 0.103 0.000 0.815 123 L CB 0.197 42.329 42.059 0.122 0.000 1.109 123 L HN 0.538 nan 8.230 nan 0.000 0.462 124 P HA 0.321 nan 4.420 nan 0.000 0.276 124 P C -2.697 174.691 177.300 0.147 0.000 1.252 124 P CA -1.700 61.527 63.100 0.211 0.000 0.802 124 P CB 0.130 32.068 31.700 0.396 0.000 1.035 125 P HA 0.146 nan 4.420 nan 0.000 0.274 125 P C 0.723 178.052 177.300 0.049 0.000 1.231 125 P CA -0.138 62.996 63.100 0.056 0.000 0.790 125 P CB 0.203 31.910 31.700 0.011 0.000 0.951 126 A N 1.985 124.834 122.820 0.050 0.000 2.032 126 A HA -0.193 4.127 4.320 0.000 0.000 0.221 126 A C 1.887 179.474 177.584 0.006 0.000 1.165 126 A CA 2.298 54.358 52.037 0.037 0.000 0.645 126 A CB -1.466 17.549 19.000 0.025 0.000 0.807 126 A HN 0.609 nan 8.150 nan 0.000 0.453 127 S N -0.818 114.871 115.700 -0.018 0.000 2.528 127 S HA 0.097 4.567 4.470 0.000 0.000 0.219 127 S C 0.624 175.168 174.600 -0.093 0.000 0.985 127 S CA 0.377 58.552 58.200 -0.043 0.000 0.914 127 S CB -0.147 63.028 63.200 -0.042 0.000 0.776 127 S HN 0.486 nan 8.310 nan 0.000 0.526 128 E N 3.091 123.201 120.200 -0.149 0.000 2.351 128 E HA 0.182 4.532 4.350 0.000 0.000 0.266 128 E C 0.973 177.344 176.600 -0.380 0.000 1.031 128 E CA 0.441 56.620 56.400 -0.368 0.000 0.911 128 E CB 0.909 30.261 29.700 -0.580 0.000 0.986 128 E HN 0.357 nan 8.360 nan 0.000 0.446 129 T N 1.941 116.302 114.554 -0.320 0.000 3.040 129 T HA 0.111 4.461 4.350 0.000 0.000 0.250 129 T C 0.144 174.860 174.700 0.025 0.000 1.058 129 T CA -0.181 61.865 62.100 -0.090 0.000 0.988 129 T CB -0.454 68.405 68.868 -0.015 0.000 0.993 129 T HN 0.459 nan 8.240 nan 0.000 0.519 130 F N 1.740 121.705 119.950 0.025 0.000 2.797 130 F HA -0.095 4.432 4.527 0.000 0.000 0.273 130 F C -2.039 173.770 175.800 0.015 0.000 1.020 130 F CA -0.455 57.557 58.000 0.019 0.000 0.961 130 F CB -2.016 36.992 39.000 0.014 0.000 1.020 130 F HN 0.255 nan 8.300 nan 0.000 0.840 131 P HA 0.207 nan 4.420 nan 0.000 0.274 131 P C -2.377 174.969 177.300 0.077 0.000 1.246 131 P CA -1.323 61.825 63.100 0.080 0.000 0.795 131 P CB 0.512 32.238 31.700 0.044 0.000 1.006 132 P HA 0.010 nan 4.420 nan 0.000 0.266 132 P C 1.091 178.414 177.300 0.038 0.000 1.186 132 P CA 1.577 64.699 63.100 0.037 0.000 0.767 132 P CB -0.296 31.418 31.700 0.024 0.000 0.820 133 G N 1.107 109.926 108.800 0.031 0.000 2.258 133 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 133 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 133 G C 0.230 175.160 174.900 0.049 0.000 1.006 133 G CA 0.112 45.231 45.100 0.032 0.000 0.620 133 G HN 0.596 nan 8.290 nan 0.000 0.511 134 M N 3.835 123.478 119.600 0.072 0.000 2.248 134 M HA 0.439 4.919 4.480 0.000 0.000 0.345 134 M C -1.845 174.518 176.300 0.106 0.000 1.243 134 M CA -1.456 53.910 55.300 0.110 0.000 1.090 134 M CB 0.379 33.089 32.600 0.183 0.000 1.683 134 M HN 0.107 nan 8.290 nan 0.000 0.450 135 P HA 0.226 nan 4.420 nan 0.000 0.284 135 P C -1.423 176.060 177.300 0.303 0.000 1.343 135 P CA -0.332 62.876 63.100 0.180 0.000 0.826 135 P CB 0.003 31.846 31.700 0.238 0.000 0.956 136 c N 3.890 122.576 118.600 0.144 0.000 2.634 136 c HA 0.664 5.234 4.570 0.000 0.000 0.313 136 c C -0.648 173.437 174.090 -0.007 0.000 1.198 136 c CA -0.365 56.085 56.329 0.202 0.000 1.605 136 c CB 1.035 43.548 42.510 0.005 0.000 2.196 136 c HN 0.558 nan 8.230 nan 0.000 0.486 137 W N 0.669 121.962 121.300 -0.011 0.000 2.915 137 W HA 0.684 5.344 4.660 0.000 0.000 0.337 137 W C -0.515 175.803 176.519 -0.334 0.000 1.102 137 W CA -0.659 56.580 57.345 -0.176 0.000 1.224 137 W CB 1.331 30.630 29.460 -0.269 0.000 1.416 137 W HN 0.489 nan 8.180 nan 0.000 0.503 138 V N 3.399 123.263 119.914 -0.084 0.000 2.628 138 V HA 0.866 4.986 4.120 0.000 0.000 0.306 138 V C -0.458 175.495 176.094 -0.234 0.000 1.045 138 V CA -0.405 61.821 62.300 -0.123 0.000 0.905 138 V CB 1.673 33.524 31.823 0.047 0.000 0.997 138 V HN 0.611 nan 8.190 nan 0.000 0.436 139 T N 2.579 116.936 114.554 -0.327 0.000 2.906 139 T HA 0.993 5.344 4.350 0.000 0.000 0.295 139 T C -0.171 174.322 174.700 -0.346 0.000 1.075 139 T CA -0.160 61.674 62.100 -0.443 0.000 1.005 139 T CB 1.725 70.120 68.868 -0.787 0.000 1.136 139 T HN 1.811 nan 8.240 nan 0.000 0.498 140 G N -0.291 108.239 108.800 -0.449 0.000 2.324 140 G HA2 0.353 4.313 3.960 0.000 0.000 0.293 140 G HA3 0.353 4.313 3.960 0.000 0.000 0.293 140 G C -1.346 173.272 174.900 -0.469 0.000 1.297 140 G CA -0.797 44.058 45.100 -0.408 0.000 0.853 140 G HN 0.676 nan 8.290 nan 0.000 0.535 141 W N 1.198 122.409 121.300 -0.148 0.000 2.926 141 W HA 0.407 5.067 4.660 0.000 0.000 0.419 141 W C 1.092 177.531 176.519 -0.134 0.000 0.993 141 W CA -0.179 57.046 57.345 -0.199 0.000 2.025 141 W CB 0.840 30.025 29.460 -0.458 0.000 1.152 141 W HN 0.841 nan 8.180 nan 0.000 0.659 142 G N 0.986 109.853 108.800 0.112 0.000 2.631 142 G HA2 0.028 3.988 3.960 0.000 0.000 0.271 142 G HA3 0.028 3.988 3.960 0.000 0.000 0.271 142 G C -0.093 174.860 174.900 0.089 0.000 1.302 142 G CA -0.274 44.890 45.100 0.107 0.000 1.002 142 G HN -0.146 nan 8.290 nan 0.000 0.519 143 D N -1.016 119.428 120.400 0.073 0.000 2.419 143 D HA 0.081 4.721 4.640 0.000 0.000 0.236 143 D C 1.618 177.943 176.300 0.041 0.000 1.165 143 D CA 0.205 54.244 54.000 0.065 0.000 0.882 143 D CB 1.437 42.261 40.800 0.041 0.000 1.201 143 D HN 0.237 nan 8.370 nan 0.000 0.443 144 V N -2.021 117.921 119.914 0.046 0.000 3.649 144 V HA 0.200 4.320 4.120 0.000 0.000 0.275 144 V C 0.378 176.480 176.094 0.013 0.000 1.281 144 V CA 0.444 62.761 62.300 0.029 0.000 1.143 144 V CB 0.041 31.887 31.823 0.039 0.000 0.892 144 V HN 0.401 nan 8.190 nan 0.000 0.441 145 D N -0.848 119.558 120.400 0.011 0.000 2.764 145 D HA 0.170 4.810 4.640 0.000 0.000 0.293 145 D C -1.228 175.070 176.300 -0.002 0.000 1.287 145 D CA -0.642 53.358 54.000 -0.001 0.000 0.768 145 D CB 0.945 41.747 40.800 0.005 0.000 1.288 145 D HN 0.074 nan 8.370 nan 0.000 0.426 146 N N 2.416 121.110 118.700 -0.009 0.000 2.365 146 N HA 0.038 4.779 4.740 0.000 0.000 0.265 146 N C -0.168 175.346 175.510 0.006 0.000 1.288 146 N CA 0.862 53.907 53.050 -0.009 0.000 0.869 146 N CB 0.106 38.589 38.487 -0.008 0.000 1.071 146 N HN 0.363 nan 8.380 nan 0.000 0.480 150 P HA 0.058 nan 4.420 nan 0.000 0.269 150 P C 0.552 177.949 177.300 0.161 0.000 1.209 150 P CA -0.556 62.627 63.100 0.138 0.000 0.776 150 P CB 0.601 32.401 31.700 0.167 0.000 0.876 151 L N 5.734 127.082 121.223 0.208 0.000 2.341 151 L HA 0.150 4.490 4.340 0.000 0.000 0.185 151 L C -1.091 175.950 176.870 0.284 0.000 1.091 151 L CA -0.271 54.710 54.840 0.234 0.000 0.899 151 L CB -1.568 40.676 42.059 0.308 0.000 1.357 151 L HN 0.421 nan 8.230 nan 0.000 0.535 152 P HA -0.219 nan 4.420 nan 0.000 0.286 152 P C -0.497 176.763 177.300 -0.067 0.000 1.402 152 P CA 0.462 63.313 63.100 -0.415 0.000 0.755 152 P CB -1.208 30.098 31.700 -0.656 0.000 1.377 153 F N -3.121 116.963 119.950 0.222 0.000 2.905 153 F HA -0.143 4.384 4.527 0.000 0.000 0.291 153 F C -1.573 174.417 175.800 0.317 0.000 1.002 153 F CA -0.755 57.403 58.000 0.263 0.000 0.978 153 F CB -2.783 36.357 39.000 0.234 0.000 1.036 153 F HN 0.218 nan 8.300 nan 0.000 0.820 154 P HA 0.222 nan 4.420 nan 0.000 0.271 154 P C 0.116 177.468 177.300 0.087 0.000 1.218 154 P CA -0.404 62.751 63.100 0.092 0.000 0.780 154 P CB 1.551 33.257 31.700 0.009 0.000 0.901 155 L N 3.369 124.544 121.223 -0.081 0.000 2.455 155 L HA 0.127 4.467 4.340 0.000 0.000 0.272 155 L C 0.315 176.974 176.870 -0.353 0.000 1.174 155 L CA 0.856 55.328 54.840 -0.613 0.000 0.869 155 L CB -0.346 41.355 42.059 -0.596 0.000 1.130 155 L HN 0.297 nan 8.230 nan 0.000 0.474 156 K N 4.361 124.535 120.400 -0.377 0.000 2.238 156 K HA 0.538 4.858 4.320 0.000 0.000 0.239 156 K C -1.112 175.378 176.600 -0.183 0.000 0.987 156 K CA -0.803 55.377 56.287 -0.178 0.000 0.857 156 K CB 1.940 34.379 32.500 -0.102 0.000 1.154 156 K HN 0.769 nan 8.250 nan 0.000 0.439 157 Q N -0.692 119.086 119.800 -0.036 0.000 2.456 157 Q HA 0.732 5.072 4.340 0.000 0.000 0.284 157 Q C -1.607 174.491 176.000 0.163 0.000 1.061 157 Q CA -1.069 54.748 55.803 0.023 0.000 0.799 157 Q CB 2.382 31.241 28.738 0.201 0.000 1.445 157 Q HN 0.289 nan 8.270 nan 0.000 0.411 158 V N 0.722 120.738 119.914 0.170 0.000 2.924 158 V HA 0.406 4.527 4.120 0.000 0.000 0.300 158 V C -1.599 174.342 176.094 -0.256 0.000 1.227 158 V CA -0.709 61.606 62.300 0.025 0.000 0.954 158 V CB 2.299 34.098 31.823 -0.040 0.000 1.055 158 V HN 0.835 nan 8.190 nan 0.000 0.429 159 K N 4.750 124.685 120.400 -0.774 0.000 2.297 159 K HA 0.647 4.967 4.320 0.000 0.000 0.286 159 K C -0.745 175.545 176.600 -0.516 0.000 1.053 159 K CA -0.311 55.273 56.287 -1.171 0.000 0.940 159 K CB 1.150 32.785 32.500 -1.440 0.000 1.019 159 K HN 0.743 nan 8.250 nan 0.000 0.475 160 V N 2.415 122.101 119.914 -0.380 0.000 2.604 160 V HA 0.595 4.715 4.120 0.000 0.000 0.305 160 V C -2.500 173.499 176.094 -0.158 0.000 1.043 160 V CA -2.526 59.653 62.300 -0.202 0.000 0.888 160 V CB 1.287 33.040 31.823 -0.117 0.000 0.995 160 V HN 0.751 nan 8.190 nan 0.000 0.429 161 P HA 0.293 nan 4.420 nan 0.000 0.276 161 P C -0.499 176.775 177.300 -0.044 0.000 1.235 161 P CA -0.134 62.927 63.100 -0.065 0.000 0.772 161 P CB 1.573 33.246 31.700 -0.046 0.000 0.871 162 I N 4.976 125.526 120.570 -0.032 0.000 2.532 162 I HA 0.266 4.436 4.170 0.000 0.000 0.292 162 I C 0.343 176.462 176.117 0.003 0.000 1.014 162 I CA -0.942 60.346 61.300 -0.020 0.000 1.340 162 I CB 0.868 38.866 38.000 -0.003 0.000 1.422 162 I HN 0.470 nan 8.210 nan 0.000 0.528 163 M N 5.340 124.945 119.600 0.009 0.000 2.727 163 M HA 0.579 5.059 4.480 0.000 0.000 0.300 163 M C -0.703 175.584 176.300 -0.022 0.000 1.246 163 M CA -0.866 54.430 55.300 -0.006 0.000 0.835 163 M CB 1.838 34.434 32.600 -0.008 0.000 1.755 163 M HN 0.367 nan 8.290 nan 0.000 0.473 164 E N 1.185 121.331 120.200 -0.091 0.000 2.354 164 E HA 0.129 4.479 4.350 0.000 0.000 0.269 164 E C -0.195 176.289 176.600 -0.192 0.000 1.036 164 E CA -0.389 55.924 56.400 -0.146 0.000 0.876 164 E CB 0.629 30.156 29.700 -0.290 0.000 1.009 164 E HN 0.647 nan 8.360 nan 0.000 0.416 165 N N 1.627 120.293 118.700 -0.057 0.000 2.060 165 N HA -0.237 4.503 4.740 0.000 0.000 0.195 165 N C 1.646 177.142 175.510 -0.024 0.000 1.028 165 N CA 1.958 55.005 53.050 -0.005 0.000 0.861 165 N CB -0.432 38.093 38.487 0.063 0.000 1.029 165 N HN 0.598 nan 8.380 nan 0.000 0.428 166 H N -1.024 118.070 119.070 0.039 0.000 2.389 166 H HA 0.121 4.677 4.556 0.000 0.000 0.299 166 H C 1.914 177.269 175.328 0.045 0.000 1.081 166 H CA 1.037 57.106 56.048 0.035 0.000 1.345 166 H CB -0.510 29.269 29.762 0.028 0.000 1.393 166 H HN 0.204 nan 8.280 nan 0.000 0.520 167 I N 0.048 120.359 120.570 -0.432 0.000 2.353 167 I HA -0.233 3.937 4.170 0.000 0.000 0.248 167 I C 2.453 178.549 176.117 -0.035 0.000 1.119 167 I CA 0.790 61.990 61.300 -0.167 0.000 1.417 167 I CB -0.315 37.551 38.000 -0.223 0.000 1.078 167 I HN 0.526 nan 8.210 nan 0.000 0.421 168 c N 1.093 119.678 118.600 -0.026 0.000 2.429 168 c HA -0.219 4.351 4.570 0.000 0.000 0.277 168 c C 2.561 176.754 174.090 0.171 0.000 1.262 168 c CA 1.781 58.169 56.329 0.099 0.000 1.733 168 c CB -0.848 41.724 42.510 0.104 0.000 2.010 168 c HN 0.558 nan 8.230 nan 0.000 0.483 169 D N 0.198 120.654 120.400 0.093 0.000 2.144 169 D HA -0.076 4.564 4.640 0.000 0.000 0.199 169 D C 2.205 178.574 176.300 0.115 0.000 0.984 169 D CA 1.739 55.794 54.000 0.093 0.000 0.834 169 D CB -0.111 40.722 40.800 0.056 0.000 0.955 169 D HN 0.557 nan 8.370 nan 0.000 0.465 170 A N 0.425 123.300 122.820 0.092 0.000 1.877 170 A HA -0.187 4.133 4.320 0.000 0.000 0.216 170 A C 2.120 179.747 177.584 0.072 0.000 1.186 170 A CA 1.563 53.646 52.037 0.076 0.000 0.620 170 A CB -0.487 18.553 19.000 0.067 0.000 0.822 170 A HN 0.183 nan 8.150 nan 0.000 0.443 171 K N -1.605 118.837 120.400 0.070 0.000 2.063 171 K HA -0.172 4.148 4.320 0.000 0.000 0.208 171 K C 1.824 178.429 176.600 0.008 0.000 1.048 171 K CA 1.833 58.135 56.287 0.024 0.000 0.928 171 K CB -0.396 32.104 32.500 0.000 0.000 0.713 171 K HN 0.590 nan 8.250 nan 0.000 0.442 172 Y N 0.381 120.681 120.300 -0.000 0.000 2.181 172 Y HA -0.173 4.377 4.550 0.000 0.000 0.253 172 Y C 0.346 176.237 175.900 -0.016 0.000 1.066 172 Y CA 1.600 59.694 58.100 -0.010 0.000 1.060 172 Y CB -0.309 38.134 38.460 -0.027 0.000 1.002 172 Y HN -0.277 nan 8.280 nan 0.000 0.475 173 V N 1.287 121.199 119.914 -0.003 0.000 3.825 173 V HA -0.343 nan 4.120 nan 0.000 0.521 173 V C 0.074 176.159 176.094 -0.015 0.000 0.682 173 V CA -0.578 61.715 62.300 -0.011 0.000 2.054 173 V CB 0.099 31.912 31.823 -0.016 0.000 2.452 173 V HN -0.185 8.005 8.190 0.000 0.000 0.514 174 R N 6.578 127.066 120.500 -0.020 0.000 2.449 174 R HA 0.249 4.589 4.340 0.000 0.000 0.296 174 R C 0.434 176.699 176.300 -0.058 0.000 1.047 174 R CA 0.559 56.643 56.100 -0.028 0.000 1.018 174 R CB -0.006 30.280 30.300 -0.024 0.000 0.962 174 R HN 0.299 nan 8.270 nan 0.000 0.428 175 I N 6.321 126.845 120.570 -0.077 0.000 3.039 175 I HA 0.005 4.175 4.170 0.000 0.000 0.270 175 I C -0.317 175.681 176.117 -0.199 0.000 1.150 175 I CA -0.114 61.096 61.300 -0.149 0.000 1.448 175 I CB 0.697 38.599 38.000 -0.165 0.000 1.197 175 I HN 0.213 nan 8.210 nan 0.000 0.450 176 I N -0.087 120.390 120.570 -0.155 0.000 2.291 176 I HA 0.180 nan 4.170 nan 0.000 0.290 176 I C 0.323 176.391 176.117 -0.081 0.000 1.050 176 I CA -0.391 60.825 61.300 -0.141 0.000 1.245 176 I CB 0.117 38.058 38.000 -0.098 0.000 1.405 176 I HN -0.416 8.047 8.210 -0.102 -0.315 0.478 177 R N 5.203 125.645 120.500 -0.097 0.000 2.583 177 R HA 0.278 4.618 4.340 0.000 0.000 0.268 177 R C 0.386 176.636 176.300 -0.083 0.000 1.101 177 R CA -0.603 55.446 56.100 -0.087 0.000 1.180 177 R CB 0.535 30.764 30.300 -0.119 0.000 1.128 177 R HN 0.494 nan 8.270 nan 0.000 0.568 178 D N 0.741 121.092 120.400 -0.081 0.000 2.312 178 D HA -0.116 4.524 4.640 0.000 0.000 0.211 178 D C 0.731 176.924 176.300 -0.178 0.000 0.964 178 D CA 1.036 55.011 54.000 -0.041 0.000 0.877 178 D CB -0.126 40.721 40.800 0.078 0.000 0.924 178 D HN 0.539 nan 8.370 nan 0.000 0.515 179 D N -0.567 119.537 120.400 -0.493 0.000 2.328 179 D HA -0.038 4.602 4.640 0.000 0.000 0.226 179 D C 0.658 176.845 176.300 -0.189 0.000 1.066 179 D CA 0.012 53.592 54.000 -0.700 0.000 0.861 179 D CB -0.089 39.994 40.800 -1.195 0.000 0.912 179 D HN 0.139 nan 8.370 nan 0.000 0.521 180 M N 0.278 119.817 119.600 -0.103 0.000 2.654 180 M HA 0.532 5.012 4.480 0.000 0.000 0.310 180 M C -0.692 175.635 176.300 0.044 0.000 1.211 180 M CA -1.036 54.259 55.300 -0.009 0.000 0.947 180 M CB 2.818 35.395 32.600 -0.038 0.000 1.647 180 M HN -0.058 nan 8.290 nan 0.000 0.481 181 L N 0.381 121.663 121.223 0.100 0.000 2.482 181 L HA 0.595 4.935 4.340 0.000 0.000 0.263 181 L C -1.902 175.074 176.870 0.178 0.000 0.957 181 L CA -0.499 54.405 54.840 0.107 0.000 0.836 181 L CB 1.877 43.982 42.059 0.076 0.000 1.324 181 L HN 0.817 nan 8.230 nan 0.000 0.406 182 c N 3.717 122.401 118.600 0.139 0.000 2.411 182 c HA 1.014 5.584 4.570 0.000 0.000 0.330 182 c C 0.291 174.461 174.090 0.134 0.000 1.224 182 c CA -0.288 56.162 56.329 0.201 0.000 1.770 182 c CB 0.749 43.364 42.510 0.174 0.000 2.297 182 c HN 0.932 nan 8.230 nan 0.000 0.507 183 A N 1.822 124.763 122.820 0.201 0.000 2.606 183 A HA 0.999 5.319 4.320 0.000 0.000 0.293 183 A C -0.341 177.326 177.584 0.137 0.000 1.082 183 A CA 0.327 52.411 52.037 0.079 0.000 0.685 183 A CB 1.155 20.084 19.000 -0.120 0.000 1.284 183 A HN 2.573 nan 8.150 nan 0.000 0.408 184 G N 0.519 109.348 108.800 0.048 0.000 2.555 184 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 184 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 184 G C -0.933 173.977 174.900 0.017 0.000 1.275 184 G CA 0.124 45.244 45.100 0.033 0.000 0.871 184 G HN 2.353 nan 8.290 nan 0.000 0.603 185 N N -2.377 116.321 118.700 -0.003 0.000 3.479 185 N HA 0.651 5.392 4.740 0.000 0.000 0.336 185 N C 1.058 176.560 175.510 -0.014 0.000 1.623 185 N CA 0.211 53.255 53.050 -0.010 0.000 0.759 185 N CB 0.246 38.721 38.487 -0.019 0.000 2.016 185 N HN 0.571 nan 8.380 nan 0.000 0.637 186 S N -0.991 114.698 115.700 -0.018 0.000 2.547 186 S HA -0.047 4.423 4.470 0.000 0.000 0.235 186 S C 0.582 175.171 174.600 -0.019 0.000 0.980 186 S CA 0.999 59.187 58.200 -0.019 0.000 0.941 186 S CB -0.344 62.845 63.200 -0.019 0.000 0.763 186 S HN 0.526 nan 8.310 nan 0.000 0.532 187 Q N -0.151 119.637 119.800 -0.021 0.000 2.369 187 Q HA 0.305 4.645 4.340 0.000 0.000 0.254 187 Q C 0.191 176.175 176.000 -0.027 0.000 0.858 187 Q CA 0.357 56.147 55.803 -0.021 0.000 0.961 187 Q CB 0.684 29.410 28.738 -0.021 0.000 1.119 187 Q HN 0.212 nan 8.270 nan 0.000 0.538 188 R N 0.518 120.998 120.500 -0.033 0.000 2.439 188 R HA 0.594 4.934 4.340 0.000 0.000 0.310 188 R C -1.325 174.957 176.300 -0.030 0.000 0.955 188 R CA -0.394 55.680 56.100 -0.043 0.000 0.853 188 R CB 1.432 31.688 30.300 -0.074 0.000 1.171 188 R HN -0.071 nan 8.270 nan 0.000 0.449 189 D N 0.267 120.653 120.400 -0.024 0.000 2.769 189 D HA 0.123 4.763 4.640 0.000 0.000 0.309 189 D C -0.971 175.319 176.300 -0.017 0.000 1.315 189 D CA -0.313 53.684 54.000 -0.005 0.000 0.780 189 D CB 1.386 42.177 40.800 -0.016 0.000 1.312 189 D HN 0.367 nan 8.370 nan 0.000 0.437 190 S N -0.551 115.133 115.700 -0.026 0.000 2.669 190 S HA 0.743 5.213 4.470 0.000 0.000 0.270 190 S C -0.107 174.426 174.600 -0.111 0.000 1.225 190 S CA -0.518 57.642 58.200 -0.067 0.000 0.991 190 S CB 1.359 64.486 63.200 -0.122 0.000 0.987 190 S HN 0.691 nan 8.310 nan 0.000 0.552 191 c N 0.384 118.922 118.600 -0.103 0.000 3.241 191 c HA 0.570 5.140 4.570 0.000 0.000 0.312 191 c C -0.534 173.502 174.090 -0.089 0.000 1.350 191 c CA -0.879 55.382 56.329 -0.114 0.000 1.415 191 c CB 1.320 43.791 42.510 -0.065 0.000 1.770 191 c HN 1.169 nan 8.230 nan 0.000 0.466 192 K N 1.326 121.668 120.400 -0.096 0.000 2.441 192 K HA 0.299 4.619 4.320 0.000 0.000 0.273 192 K C 1.063 177.689 176.600 0.043 0.000 1.090 192 K CA 1.884 58.145 56.287 -0.043 0.000 1.158 192 K CB -0.446 32.034 32.500 -0.033 0.000 0.847 192 K HN 1.450 nan 8.250 nan 0.000 0.483 193 G N 3.666 112.515 108.800 0.083 0.000 2.255 193 G HA2 -0.175 3.785 3.960 0.000 0.000 0.196 193 G HA3 -0.175 3.785 3.960 0.000 0.000 0.196 193 G C 0.426 175.458 174.900 0.221 0.000 0.998 193 G CA 0.133 45.346 45.100 0.189 0.000 0.656 193 G HN 0.720 nan 8.290 nan 0.000 0.490 194 D N 1.080 121.537 120.400 0.094 0.000 2.289 194 D HA 0.166 4.806 4.640 0.000 0.000 0.207 194 D C 1.413 177.733 176.300 0.034 0.000 0.966 194 D CA 0.753 54.789 54.000 0.061 0.000 0.868 194 D CB 0.020 40.811 40.800 -0.015 0.000 0.943 194 D HN 0.316 nan 8.370 nan 0.000 0.514 195 S N -0.395 115.320 115.700 0.025 0.000 2.817 195 S HA 0.164 4.634 4.470 0.000 0.000 0.333 195 S C 1.568 176.134 174.600 -0.057 0.000 1.227 195 S CA 1.026 59.240 58.200 0.024 0.000 1.027 195 S CB 0.484 63.758 63.200 0.123 0.000 0.732 195 S HN 0.530 nan 8.310 nan 0.000 0.499 196 G N 2.600 111.356 108.800 -0.074 0.000 2.299 196 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 196 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 196 G C 0.502 175.389 174.900 -0.021 0.000 1.027 196 G CA 0.163 45.205 45.100 -0.095 0.000 0.619 196 G HN 1.175 nan 8.290 nan 0.000 0.513 197 G N 1.364 110.170 108.800 0.010 0.000 2.653 197 G HA2 0.554 4.514 3.960 0.000 0.000 0.265 197 G HA3 0.554 4.514 3.960 0.000 0.000 0.265 197 G C -1.944 172.986 174.900 0.050 0.000 1.237 197 G CA 0.011 45.132 45.100 0.036 0.000 0.946 197 G HN 0.473 nan 8.290 nan 0.000 0.522 198 P HA 0.293 nan 4.420 nan 0.000 0.286 198 P C -0.915 176.375 177.300 -0.016 0.000 1.261 198 P CA -0.494 62.614 63.100 0.014 0.000 0.821 198 P CB 1.953 33.659 31.700 0.009 0.000 1.013 199 L N 4.017 125.202 121.223 -0.064 0.000 2.345 199 L HA 0.398 4.738 4.340 0.000 0.000 0.274 199 L C -0.580 176.168 176.870 -0.203 0.000 0.999 199 L CA -0.922 53.799 54.840 -0.198 0.000 0.849 199 L CB 1.435 43.191 42.059 -0.504 0.000 1.220 199 L HN 0.189 nan 8.230 nan 0.000 0.422 200 V N 1.590 121.437 119.914 -0.112 0.000 2.628 200 V HA 0.678 4.798 4.120 0.000 0.000 0.306 200 V C -0.321 175.962 176.094 0.314 0.000 1.045 200 V CA -0.675 61.641 62.300 0.027 0.000 0.905 200 V CB 1.500 33.353 31.823 0.049 0.000 0.997 200 V HN 0.790 nan 8.190 nan 0.000 0.436 201 c N 3.669 122.485 118.600 0.361 0.000 2.455 201 c HA 0.604 5.174 4.570 0.000 0.000 0.320 201 c C 0.052 174.396 174.090 0.424 0.000 1.226 201 c CA -0.822 55.779 56.329 0.453 0.000 1.569 201 c CB 1.301 43.975 42.510 0.274 0.000 2.200 201 c HN 1.062 nan 8.230 nan 0.000 0.491 202 K N 2.014 122.481 120.400 0.111 0.000 2.310 202 K HA 0.532 4.852 4.320 0.000 0.000 0.290 202 K C -1.100 175.442 176.600 -0.097 0.000 1.077 202 K CA -0.024 56.032 56.287 -0.385 0.000 0.922 202 K CB 0.376 32.361 32.500 -0.859 0.000 1.057 202 K HN 0.599 nan 8.250 nan 0.000 0.479 203 V N 5.595 125.482 119.914 -0.045 0.000 2.407 203 V HA 0.178 4.298 4.120 0.000 0.000 0.291 203 V C -0.185 175.881 176.094 -0.047 0.000 1.018 203 V CA -1.034 61.263 62.300 -0.006 0.000 0.842 203 V CB 1.285 33.138 31.823 0.050 0.000 0.996 203 V HN 0.998 nan 8.190 nan 0.000 0.426 204 N N 4.016 122.684 118.700 -0.053 0.000 2.738 204 N HA -0.205 4.535 4.740 0.000 0.000 0.249 204 N C 1.189 176.657 175.510 -0.069 0.000 1.047 204 N CA 1.323 54.343 53.050 -0.050 0.000 0.707 204 N CB -0.842 37.625 38.487 -0.033 0.000 0.937 204 N HN 1.561 nan 8.380 nan 0.000 0.545 205 G N -1.886 106.845 108.800 -0.115 0.000 2.168 205 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 205 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 205 G C 0.113 174.914 174.900 -0.165 0.000 0.977 205 G CA 0.970 45.986 45.100 -0.142 0.000 0.659 205 G HN 0.551 nan 8.290 nan 0.000 0.533 206 T N -0.306 114.151 114.554 -0.163 0.000 2.881 206 T HA 0.475 4.825 4.350 0.000 0.000 0.290 206 T C -0.415 174.237 174.700 -0.079 0.000 1.000 206 T CA -0.516 61.531 62.100 -0.088 0.000 0.978 206 T CB 1.101 69.977 68.868 0.015 0.000 0.997 206 T HN 0.316 nan 8.240 nan 0.000 0.443 207 W N 3.583 124.964 121.300 0.135 0.000 2.304 207 W HA 0.538 5.198 4.660 0.000 0.000 0.313 207 W C -0.227 176.292 176.519 0.000 0.000 1.323 207 W CA -0.705 56.708 57.345 0.114 0.000 1.223 207 W CB 0.381 29.958 29.460 0.195 0.000 1.237 207 W HN 0.263 nan 8.180 nan 0.000 0.535 208 L N 2.982 124.377 121.223 0.287 0.000 2.365 208 L HA 0.305 4.645 4.340 0.000 0.000 0.273 208 L C -0.004 176.894 176.870 0.047 0.000 1.000 208 L CA -1.229 53.714 54.840 0.171 0.000 0.819 208 L CB 1.878 44.124 42.059 0.313 0.000 1.284 208 L HN 0.353 nan 8.230 nan 0.000 0.418 209 Q N 1.714 121.473 119.800 -0.068 0.000 2.324 209 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 209 Q C 0.562 176.460 176.000 -0.169 0.000 1.080 209 Q CA 0.032 55.742 55.803 -0.155 0.000 0.907 209 Q CB 1.529 30.166 28.738 -0.169 0.000 1.274 209 Q HN 0.842 nan 8.270 nan 0.000 0.434 210 A N 3.579 126.152 122.820 -0.412 0.000 1.930 210 A HA 0.273 4.593 4.320 0.000 0.000 0.215 210 A C 0.836 178.233 177.584 -0.311 0.000 1.176 210 A CA 1.157 52.755 52.037 -0.732 0.000 0.632 210 A CB 0.113 18.251 19.000 -1.437 0.000 0.819 210 A HN 0.751 nan 8.150 nan 0.000 0.445 211 G N -2.431 106.238 108.800 -0.218 0.000 2.727 211 G HA2 0.505 4.465 3.960 0.000 0.000 0.289 211 G HA3 0.505 4.465 3.960 0.000 0.000 0.289 211 G C -1.694 173.262 174.900 0.095 0.000 1.418 211 G CA -0.274 44.811 45.100 -0.025 0.000 0.818 211 G HN 0.302 nan 8.290 nan 0.000 0.486 212 V N 0.540 120.569 119.914 0.191 0.000 2.487 212 V HA 0.355 4.475 4.120 0.000 0.000 0.298 212 V C 0.275 176.481 176.094 0.187 0.000 1.028 212 V CA -0.697 61.695 62.300 0.152 0.000 0.860 212 V CB 1.595 33.462 31.823 0.072 0.000 0.991 212 V HN 0.618 nan 8.190 nan 0.000 0.427 213 V N 4.201 124.186 119.914 0.119 0.000 2.509 213 V HA 0.056 4.176 4.120 0.000 0.000 0.297 213 V C 1.179 177.225 176.094 -0.081 0.000 1.014 213 V CA 1.352 63.546 62.300 -0.177 0.000 1.127 213 V CB 0.816 32.553 31.823 -0.144 0.000 0.925 213 V HN 1.083 nan 8.190 nan 0.000 0.480 214 S N 4.825 120.453 115.700 -0.120 0.000 2.979 214 S HA 0.125 4.596 4.470 0.000 0.000 0.243 214 S C 0.231 174.891 174.600 0.100 0.000 1.036 214 S CA -0.413 57.836 58.200 0.082 0.000 0.846 214 S CB 0.307 63.554 63.200 0.080 0.000 0.806 214 S HN 0.800 nan 8.310 nan 0.000 0.568 215 W N 3.897 125.095 121.300 -0.170 0.000 2.329 215 W HA 0.432 5.092 4.660 0.000 0.000 0.312 215 W C -1.429 175.001 176.519 -0.148 0.000 1.054 215 W CA -0.365 56.890 57.345 -0.149 0.000 1.245 215 W CB 1.354 30.749 29.460 -0.107 0.000 1.255 215 W HN 0.471 nan 8.180 nan 0.000 0.436 216 D N 2.589 122.585 120.400 -0.673 0.000 2.599 216 D HA 0.099 4.739 4.640 0.000 0.000 0.249 216 D C -0.143 175.731 176.300 -0.709 0.000 1.313 216 D CA -0.090 53.553 54.000 -0.595 0.000 0.815 216 D CB 0.015 40.638 40.800 -0.296 0.000 1.077 216 D HN 0.384 nan 8.370 nan 0.000 0.492 220 c N 0.274 118.777 118.600 -0.161 0.000 4.440 220 c HA -0.111 4.459 4.570 0.000 0.000 0.290 220 c C 0.443 174.501 174.090 -0.054 0.000 1.690 220 c CA 1.925 58.195 56.329 -0.099 0.000 1.993 220 c CB -2.061 40.399 42.510 -0.085 0.000 1.895 220 c HN 1.005 nan 8.230 nan 0.000 0.702 221 Q N -0.675 119.114 119.800 -0.019 0.000 2.507 221 Q HA 0.289 4.629 4.340 0.000 0.000 0.248 221 Q C -2.826 173.150 176.000 -0.040 0.000 0.941 221 Q CA -0.942 54.849 55.803 -0.020 0.000 1.003 221 Q CB 1.775 30.513 28.738 -0.001 0.000 1.517 221 Q HN 0.236 nan 8.270 nan 0.000 0.443 222 P HA -0.024 nan 4.420 nan 0.000 0.262 222 P C -0.738 176.507 177.300 -0.092 0.000 1.182 222 P CA 0.989 64.058 63.100 -0.052 0.000 0.761 222 P CB 0.219 31.897 31.700 -0.037 0.000 0.795 223 N N 0.655 119.292 118.700 -0.105 0.000 2.778 223 N HA -0.178 4.562 4.740 0.000 0.000 0.249 223 N C -0.275 175.002 175.510 -0.389 0.000 1.069 223 N CA 0.415 53.364 53.050 -0.169 0.000 0.831 223 N CB -0.656 37.751 38.487 -0.134 0.000 1.142 223 N HN 0.488 nan 8.380 nan 0.000 0.573 224 R N -0.298 119.992 120.500 -0.350 0.000 2.738 224 R HA 0.250 4.590 4.340 0.000 0.000 0.280 224 R C -2.665 173.589 176.300 -0.076 0.000 1.456 224 R CA -1.144 54.610 56.100 -0.576 0.000 1.612 224 R CB 0.602 30.728 30.300 -0.289 0.000 1.286 224 R HN 0.207 nan 8.270 nan 0.000 0.660 225 P HA 0.005 nan 4.420 nan 0.000 0.270 225 P C 0.522 178.024 177.300 0.336 0.000 1.223 225 P CA 0.037 63.249 63.100 0.186 0.000 0.785 225 P CB 0.785 32.591 31.700 0.176 0.000 0.923 226 G N 1.752 110.685 108.800 0.222 0.000 2.380 226 G HA2 0.313 4.273 3.960 0.000 0.000 0.242 226 G HA3 0.313 4.273 3.960 0.000 0.000 0.242 226 G C -0.036 174.994 174.900 0.216 0.000 1.298 226 G CA -0.476 44.703 45.100 0.133 0.000 0.878 226 G HN 0.412 nan 8.290 nan 0.000 0.542 227 I N 1.354 122.014 120.570 0.151 0.000 2.412 227 I HA 0.365 4.535 4.170 0.000 0.000 0.296 227 I C -0.785 175.294 176.117 -0.064 0.000 0.987 227 I CA -0.709 60.686 61.300 0.158 0.000 1.180 227 I CB 1.604 39.688 38.000 0.139 0.000 1.340 227 I HN 0.351 nan 8.210 nan 0.000 0.455 228 Y N 2.268 122.608 120.300 0.067 0.000 2.562 228 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 228 Y C 0.410 176.331 175.900 0.035 0.000 1.025 228 Y CA -1.052 57.074 58.100 0.044 0.000 1.082 228 Y CB 1.756 40.221 38.460 0.009 0.000 1.264 228 Y HN 0.360 nan 8.280 nan 0.000 0.478 229 T N 2.485 117.154 114.554 0.191 0.000 2.794 229 T HA 0.211 4.561 4.350 0.000 0.000 0.296 229 T C 0.070 174.871 174.700 0.168 0.000 0.949 229 T CA -0.611 61.573 62.100 0.141 0.000 1.101 229 T CB 0.053 68.973 68.868 0.087 0.000 0.905 229 T HN 0.418 nan 8.240 nan 0.000 0.516 230 R N 3.818 124.411 120.500 0.154 0.000 2.291 230 R HA 0.187 4.528 4.340 0.000 0.000 0.333 230 R C 1.029 177.459 176.300 0.218 0.000 1.082 230 R CA -0.203 55.987 56.100 0.151 0.000 0.948 230 R CB -0.158 30.214 30.300 0.121 0.000 1.009 230 R HN 0.512 nan 8.270 nan 0.000 0.460 231 V N 3.336 123.362 119.914 0.187 0.000 2.332 231 V HA -0.316 3.804 4.120 0.000 0.000 0.248 231 V C 2.416 178.646 176.094 0.226 0.000 1.055 231 V CA 2.456 64.884 62.300 0.213 0.000 1.038 231 V CB -0.786 31.118 31.823 0.135 0.000 0.651 231 V HN 1.008 nan 8.190 nan 0.000 0.450 232 T N -1.943 112.742 114.554 0.217 0.000 2.759 232 T HA -0.343 4.007 4.350 0.000 0.000 0.269 232 T C 1.847 176.617 174.700 0.117 0.000 1.042 232 T CA 2.014 64.218 62.100 0.173 0.000 1.140 232 T CB -0.739 68.231 68.868 0.170 0.000 0.864 232 T HN 0.491 nan 8.240 nan 0.000 0.455 233 Y N 1.138 121.406 120.300 -0.054 0.000 2.403 233 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 233 Y C 0.989 176.602 175.900 -0.479 0.000 1.143 233 Y CA 0.603 58.535 58.100 -0.281 0.000 1.257 233 Y CB -0.206 38.006 38.460 -0.414 0.000 0.984 233 Y HN 0.320 nan 8.280 nan 0.000 0.550 234 Y N -1.433 119.033 120.300 0.277 0.000 2.612 234 Y HA 0.179 4.729 4.550 0.000 0.000 0.250 234 Y C 1.506 177.547 175.900 0.235 0.000 1.175 234 Y CA -0.571 57.692 58.100 0.273 0.000 1.205 234 Y CB -0.216 38.394 38.460 0.251 0.000 1.201 234 Y HN -0.008 nan 8.280 nan 0.000 0.532 235 L N -0.332 121.013 121.223 0.204 0.000 2.043 235 L HA -0.283 4.057 4.340 0.000 0.000 0.212 235 L C 1.677 178.602 176.870 0.092 0.000 1.075 235 L CA 1.566 56.455 54.840 0.081 0.000 0.752 235 L CB -0.193 41.938 42.059 0.120 0.000 0.891 235 L HN 0.203 nan 8.230 nan 0.000 0.432 236 D N -1.066 119.447 120.400 0.188 0.000 2.097 236 D HA -0.227 4.413 4.640 0.000 0.000 0.197 236 D C 1.698 178.148 176.300 0.249 0.000 0.984 236 D CA 1.099 55.220 54.000 0.202 0.000 0.826 236 D CB -0.300 40.594 40.800 0.156 0.000 0.973 236 D HN 0.413 nan 8.370 nan 0.000 0.460 237 W N 1.585 122.989 121.300 0.174 0.000 2.358 237 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 237 W C 2.075 178.704 176.519 0.183 0.000 1.208 237 W CA 1.157 58.624 57.345 0.204 0.000 1.274 237 W CB -0.358 29.330 29.460 0.379 0.000 1.138 237 W HN -0.123 nan 8.180 nan 0.000 0.515 238 I N -0.413 120.300 120.570 0.237 0.000 2.142 238 I HA -0.365 3.805 4.170 0.000 0.000 0.240 238 I C 2.313 178.287 176.117 -0.238 0.000 1.078 238 I CA 1.446 62.698 61.300 -0.081 0.000 1.343 238 I CB -0.919 37.022 38.000 -0.098 0.000 1.046 238 I HN -0.011 nan 8.210 nan 0.000 0.405 239 H N -0.462 118.578 119.070 -0.050 0.000 2.545 239 H HA -0.156 4.400 4.556 0.000 0.000 0.282 239 H C 1.989 177.185 175.328 -0.220 0.000 1.020 239 H CA 0.958 56.930 56.048 -0.128 0.000 1.243 239 H CB -0.583 29.144 29.762 -0.058 0.000 1.377 239 H HN 0.436 nan 8.280 nan 0.000 0.581 240 H N -0.204 118.695 119.070 -0.285 0.000 2.495 240 H HA -0.114 4.442 4.556 0.000 0.000 0.287 240 H C 0.778 175.658 175.328 -0.745 0.000 1.033 240 H CA 1.206 56.944 56.048 -0.517 0.000 1.307 240 H CB 0.290 29.632 29.762 -0.700 0.000 1.401 240 H HN 0.332 nan 8.280 nan 0.000 0.555 241 Y N -0.863 119.204 120.300 -0.390 0.000 2.607 241 Y HA 0.178 4.728 4.550 0.000 0.000 0.276 241 Y C 1.070 176.394 175.900 -0.961 0.000 1.117 241 Y CA -0.058 57.675 58.100 -0.612 0.000 1.273 241 Y CB 0.614 38.587 38.460 -0.812 0.000 1.282 241 Y HN -0.170 nan 8.280 nan 0.000 0.514 242 V N 4.784 124.202 119.914 -0.828 0.000 2.461 242 V HA 0.177 4.297 4.120 0.000 0.000 0.275 242 V C -1.619 174.237 176.094 -0.398 0.000 1.047 242 V CA -1.832 59.895 62.300 -0.954 0.000 0.955 242 V CB 0.832 32.237 31.823 -0.697 0.000 0.988 242 V HN 0.032 nan 8.190 nan 0.000 0.471 243 P HA 0.164 nan 4.420 nan 0.000 0.323 243 P C -0.070 177.258 177.300 0.046 0.000 1.319 243 P CA -0.351 62.695 63.100 -0.090 0.000 0.741 243 P CB 0.570 32.273 31.700 0.004 0.000 1.545 244 K N 0.000 120.455 120.400 0.092 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.342 56.287 0.092 0.000 0.838 244 K CB 0.000 32.617 32.500 0.194 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543