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 2f9o_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP 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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 17 V N 4.010 123.920 119.914 -0.007 0.000 2.427 17 V HA 0.698 4.818 4.120 0.001 0.000 0.286 17 V C 1.157 177.251 176.094 0.000 0.000 1.034 17 V CA 0.438 62.737 62.300 -0.002 0.000 0.893 17 V CB 1.267 33.085 31.823 -0.009 0.000 0.982 17 V HN 1.140 nan 8.190 nan 0.000 0.452 18 G N 3.351 112.156 108.800 0.008 0.000 2.160 18 G HA2 -0.135 3.825 3.960 0.001 0.000 0.251 18 G HA3 -0.135 3.825 3.960 0.001 0.000 0.251 18 G C 0.434 175.347 174.900 0.023 0.000 1.008 18 G CA 0.251 45.357 45.100 0.011 0.000 0.724 18 G HN 1.326 nan 8.290 nan 0.000 0.514 19 G N -1.181 107.639 108.800 0.034 0.000 2.828 19 G HA2 0.801 4.762 3.960 0.001 0.000 0.244 19 G HA3 0.801 4.762 3.960 0.001 0.000 0.244 19 G C -0.156 174.789 174.900 0.075 0.000 1.365 19 G CA 0.239 45.379 45.100 0.066 0.000 1.041 19 G HN 0.905 nan 8.290 nan 0.000 0.560 20 Q N -0.843 119.018 119.800 0.102 0.000 2.544 20 Q HA 0.429 4.770 4.340 0.001 0.000 0.291 20 Q C -1.071 174.964 176.000 0.058 0.000 1.068 20 Q CA -0.829 55.022 55.803 0.080 0.000 0.785 20 Q CB 1.981 30.777 28.738 0.098 0.000 1.481 20 Q HN 0.601 nan 8.270 nan 0.000 0.430 21 E N 0.459 120.679 120.200 0.033 0.000 2.384 21 E HA 0.335 4.686 4.350 0.001 0.000 0.266 21 E C -0.781 175.816 176.600 -0.004 0.000 1.012 21 E CA -0.083 56.317 56.400 0.000 0.000 0.901 21 E CB 0.786 30.486 29.700 0.000 0.000 0.967 21 E HN 0.587 nan 8.360 nan 0.000 0.435 22 A N 5.520 128.324 122.820 -0.026 0.000 2.388 22 A HA 0.359 4.679 4.320 0.001 0.000 0.257 22 A C -2.290 175.228 177.584 -0.111 0.000 1.095 22 A CA -1.328 50.700 52.037 -0.015 0.000 0.791 22 A CB 0.269 19.312 19.000 0.073 0.000 1.029 22 A HN 0.534 nan 8.150 nan 0.000 0.489 23 P HA 0.166 nan 4.420 nan 0.000 0.271 23 P C 0.520 177.683 177.300 -0.229 0.000 1.218 23 P CA -0.286 62.699 63.100 -0.190 0.000 0.780 23 P CB 0.542 32.100 31.700 -0.237 0.000 0.901 24 R N 1.058 121.456 120.500 -0.170 0.000 2.127 24 R HA -0.120 4.221 4.340 0.001 0.000 0.238 24 R C 1.827 177.994 176.300 -0.221 0.000 1.134 24 R CA 1.978 57.981 56.100 -0.162 0.000 0.975 24 R CB -0.777 29.463 30.300 -0.100 0.000 0.865 24 R HN 0.574 nan 8.270 nan 0.000 0.447 25 S N 0.147 115.697 115.700 -0.250 0.000 2.561 25 S HA 0.057 4.528 4.470 0.001 0.000 0.225 25 S C 0.528 174.843 174.600 -0.475 0.000 0.977 25 S CA 0.158 58.188 58.200 -0.283 0.000 0.926 25 S CB 0.176 63.247 63.200 -0.216 0.000 0.769 25 S HN -0.027 nan 8.310 nan 0.000 0.533 26 K N 0.895 120.889 120.400 -0.676 0.000 2.098 26 K HA 0.242 4.563 4.320 0.001 0.000 0.258 26 K C -0.437 175.429 176.600 -1.224 0.000 0.973 26 K CA -0.757 54.778 56.287 -1.254 0.000 0.898 26 K CB 0.319 31.700 32.500 -1.866 0.000 1.057 26 K HN 0.554 nan 8.250 nan 0.000 0.447 27 W N 0.687 121.367 121.300 -1.033 0.000 5.721 27 W HA -0.127 4.533 4.660 0.001 0.000 0.406 27 W C -1.436 174.264 176.519 -1.364 0.000 1.576 27 W CA -0.492 55.945 57.345 -1.514 0.000 0.977 27 W CB -1.820 27.105 29.460 -0.892 0.000 2.771 27 W HN 0.527 nan 8.180 nan 0.000 1.435 28 P HA -0.188 nan 4.420 nan 0.000 0.228 28 P C 1.149 178.189 177.300 -0.433 0.000 1.151 28 P CA 2.228 64.917 63.100 -0.685 0.000 0.770 28 P CB -0.221 31.026 31.700 -0.756 0.000 0.786 29 W N -0.474 120.742 121.300 -0.141 0.000 3.290 29 W HA 0.387 5.047 4.660 0.001 0.000 0.287 29 W C 0.609 177.128 176.519 -0.000 0.000 1.288 29 W CA -0.683 56.629 57.345 -0.054 0.000 1.725 29 W CB -1.512 27.933 29.460 -0.025 0.000 1.103 29 W HN -0.150 nan 8.180 nan 0.000 0.670 30 Q N 2.971 122.757 119.800 -0.022 0.000 2.311 30 Q HA 0.325 4.665 4.340 0.001 0.000 0.272 30 Q C -0.187 175.916 176.000 0.172 0.000 1.012 30 Q CA -0.076 55.775 55.803 0.080 0.000 0.891 30 Q CB 1.126 29.794 28.738 -0.117 0.000 1.201 30 Q HN 0.270 nan 8.270 nan 0.000 0.391 31 V N 0.609 120.655 119.914 0.220 0.000 3.074 31 V HA 0.869 4.989 4.120 0.001 0.000 0.314 31 V C -0.838 175.428 176.094 0.286 0.000 1.117 31 V CA -0.648 61.781 62.300 0.214 0.000 1.014 31 V CB 2.111 33.996 31.823 0.104 0.000 1.057 31 V HN 0.730 nan 8.190 nan 0.000 0.438 32 S N 2.289 118.060 115.700 0.118 0.000 2.473 32 S HA 0.744 5.215 4.470 0.001 0.000 0.307 32 S C -0.811 173.688 174.600 -0.169 0.000 1.094 32 S CA -0.747 57.457 58.200 0.007 0.000 1.070 32 S CB 0.795 63.823 63.200 -0.286 0.000 1.019 32 S HN 0.811 nan 8.310 nan 0.000 0.480 33 L N 5.119 126.108 121.223 -0.390 0.000 2.289 33 L HA 0.658 4.999 4.340 0.001 0.000 0.285 33 L C 0.171 176.778 176.870 -0.438 0.000 1.049 33 L CA -0.947 53.608 54.840 -0.476 0.000 0.804 33 L CB 1.027 42.602 42.059 -0.807 0.000 1.195 33 L HN 0.516 nan 8.230 nan 0.000 0.428 34 R N 2.396 122.909 120.500 0.021 0.000 2.670 34 R HA 0.629 4.970 4.340 0.001 0.000 0.289 34 R C -0.974 175.681 176.300 0.592 0.000 0.965 34 R CA -0.786 55.506 56.100 0.320 0.000 0.899 34 R CB 2.588 33.059 30.300 0.286 0.000 1.173 34 R HN 0.369 nan 8.270 nan 0.000 0.456 35 V N 2.187 122.385 119.914 0.473 0.000 2.628 35 V HA 0.454 4.575 4.120 0.001 0.000 0.306 35 V C -0.067 176.013 176.094 -0.023 0.000 1.045 35 V CA -1.109 61.291 62.300 0.168 0.000 0.905 35 V CB 1.974 33.631 31.823 -0.278 0.000 0.997 35 V HN 0.702 nan 8.190 nan 0.000 0.436 36 R N 4.989 125.332 120.500 -0.263 0.000 2.370 36 R HA 0.255 4.596 4.340 0.001 0.000 0.309 36 R C -0.241 175.754 176.300 -0.509 0.000 1.059 36 R CA -0.116 55.501 56.100 -0.805 0.000 0.981 36 R CB 0.120 29.921 30.300 -0.831 0.000 0.972 36 R HN 0.848 nan 8.270 nan 0.000 0.437 37 Y N 2.170 122.321 120.300 -0.248 0.000 3.037 37 Y HA -0.246 4.305 4.550 0.001 0.000 0.353 37 Y C -0.696 175.062 175.900 -0.237 0.000 1.263 37 Y CA -0.406 57.558 58.100 -0.227 0.000 1.427 37 Y CB -0.032 38.333 38.460 -0.159 0.000 1.282 37 Y HN 0.539 nan 8.280 nan 0.000 0.666 38 W N 3.472 124.816 121.300 0.074 0.000 2.430 38 W HA 0.311 4.972 4.660 0.001 0.000 0.380 38 W C 0.191 176.739 176.519 0.048 0.000 1.045 38 W CA -0.547 56.805 57.345 0.013 0.000 1.547 38 W CB 0.235 29.745 29.460 0.084 0.000 1.554 38 W HN 0.434 nan 8.180 nan 0.000 0.378 39 M N 3.419 122.949 119.600 -0.116 0.000 2.185 39 M HA 0.144 4.625 4.480 0.001 0.000 0.357 39 M C 0.343 176.789 176.300 0.243 0.000 1.260 39 M CA -0.560 54.692 55.300 -0.080 0.000 1.124 39 M CB 0.467 32.734 32.600 -0.555 0.000 1.600 39 M HN 0.391 nan 8.290 nan 0.000 0.467 40 H N 4.699 123.904 119.070 0.224 0.000 2.928 40 H HA 0.122 4.679 4.556 0.001 0.000 0.338 40 H C -0.307 175.113 175.328 0.153 0.000 1.047 40 H CA 0.964 57.032 56.048 0.033 0.000 1.435 40 H CB 0.399 30.038 29.762 -0.205 0.000 1.428 40 H HN 0.633 nan 8.280 nan 0.000 0.590 41 F N 0.703 120.312 119.950 -0.569 0.000 2.964 41 F HA 0.423 4.951 4.527 0.001 0.000 0.371 41 F C -0.775 174.829 175.800 -0.327 0.000 1.026 41 F CA -0.680 57.148 58.000 -0.288 0.000 1.106 41 F CB -0.015 38.900 39.000 -0.141 0.000 1.135 41 F HN 0.503 nan 8.300 nan 0.000 0.557 42 c N 0.496 118.390 118.600 -1.177 0.000 3.292 42 c HA 0.747 5.317 4.570 0.001 0.000 0.338 42 c C 0.594 174.385 174.090 -0.499 0.000 1.323 42 c CA -0.496 55.438 56.329 -0.659 0.000 1.232 42 c CB 1.151 43.252 42.510 -0.682 0.000 1.517 42 c HN 0.724 nan 8.230 nan 0.000 0.470 43 G N -0.110 108.609 108.800 -0.136 0.000 2.613 43 G HA2 0.835 4.796 3.960 0.001 0.000 0.303 43 G HA3 0.835 4.796 3.960 0.001 0.000 0.303 43 G C -0.258 174.612 174.900 -0.049 0.000 1.312 43 G CA 0.193 45.313 45.100 0.033 0.000 1.036 43 G HN 1.496 nan 8.290 nan 0.000 0.513 44 G N -1.632 107.188 108.800 0.033 0.000 2.506 44 G HA2 0.643 4.603 3.960 0.001 0.000 0.292 44 G HA3 0.643 4.603 3.960 0.001 0.000 0.292 44 G C -0.959 174.003 174.900 0.104 0.000 1.425 44 G CA 0.343 45.463 45.100 0.033 0.000 0.788 44 G HN 1.527 nan 8.290 nan 0.000 0.490 45 S N -1.119 114.653 115.700 0.119 0.000 2.549 45 S HA 0.666 5.137 4.470 0.001 0.000 0.280 45 S C -1.167 173.542 174.600 0.182 0.000 1.109 45 S CA -0.718 57.594 58.200 0.186 0.000 0.905 45 S CB 1.989 65.269 63.200 0.134 0.000 1.081 45 S HN 1.206 nan 8.310 nan 0.000 0.477 46 L N 3.371 124.735 121.223 0.236 0.000 2.325 46 L HA 0.494 4.835 4.340 0.001 0.000 0.284 46 L C 0.580 177.580 176.870 0.217 0.000 1.089 46 L CA -0.260 54.712 54.840 0.221 0.000 0.836 46 L CB 0.143 42.333 42.059 0.218 0.000 1.184 46 L HN 0.838 nan 8.230 nan 0.000 0.444 47 I N 1.005 121.710 120.570 0.225 0.000 4.018 47 I HA 0.395 4.566 4.170 0.001 0.000 0.337 47 I C -0.042 176.243 176.117 0.279 0.000 1.327 47 I CA -0.366 61.053 61.300 0.200 0.000 1.100 47 I CB -0.121 37.976 38.000 0.162 0.000 1.025 47 I HN 0.694 nan 8.210 nan 0.000 0.396 48 H N -0.158 119.041 119.070 0.215 0.000 3.068 48 H HA 0.329 4.886 4.556 0.001 0.000 0.342 48 H C -2.682 172.778 175.328 0.220 0.000 1.284 48 H CA -0.958 55.227 56.048 0.228 0.000 1.181 48 H CB 1.912 31.851 29.762 0.295 0.000 1.898 48 H HN -0.349 nan 8.280 nan 0.000 0.540 49 P HA -0.137 nan 4.420 nan 0.000 0.220 49 P C 0.529 177.951 177.300 0.204 0.000 1.144 49 P CA 1.391 64.516 63.100 0.042 0.000 0.800 49 P CB 0.265 31.914 31.700 -0.085 0.000 0.772 50 Q N -3.010 117.092 119.800 0.504 0.000 2.149 50 Q HA 0.130 4.471 4.340 0.001 0.000 0.221 50 Q C -0.923 174.998 176.000 -0.131 0.000 0.807 50 Q CA -0.220 55.667 55.803 0.140 0.000 1.000 50 Q CB 0.414 29.173 28.738 0.035 0.000 1.157 50 Q HN 0.116 nan 8.270 nan 0.000 0.487 51 W N -0.186 121.223 121.300 0.181 0.000 2.883 51 W HA 0.545 5.206 4.660 0.001 0.000 0.335 51 W C -1.015 175.558 176.519 0.091 0.000 1.083 51 W CA -0.669 56.727 57.345 0.086 0.000 1.233 51 W CB 1.549 31.032 29.460 0.038 0.000 1.412 51 W HN -0.322 nan 8.180 nan 0.000 0.490 52 V N 4.625 124.704 119.914 0.275 0.000 2.513 52 V HA 0.427 4.547 4.120 0.001 0.000 0.299 52 V C -0.678 175.532 176.094 0.195 0.000 1.035 52 V CA -1.040 61.374 62.300 0.190 0.000 0.889 52 V CB 1.458 33.337 31.823 0.093 0.000 0.988 52 V HN 0.375 nan 8.190 nan 0.000 0.440 53 L N 4.895 126.213 121.223 0.158 0.000 2.307 53 L HA 0.842 5.183 4.340 0.001 0.000 0.282 53 L C -0.012 176.902 176.870 0.073 0.000 1.051 53 L CA 1.121 56.040 54.840 0.131 0.000 0.804 53 L CB 1.664 43.796 42.059 0.122 0.000 1.197 53 L HN 0.851 nan 8.230 nan 0.000 0.431 54 T N 2.870 117.448 114.554 0.041 0.000 2.645 54 T HA 0.799 5.150 4.350 0.001 0.000 0.300 54 T C -1.440 173.200 174.700 -0.099 0.000 1.210 54 T CA -0.044 62.034 62.100 -0.037 0.000 1.034 54 T CB 0.998 69.825 68.868 -0.069 0.000 1.537 54 T HN 0.886 nan 8.240 nan 0.000 0.492 55 A N 0.507 123.198 122.820 -0.215 0.000 2.310 55 A HA 0.743 5.063 4.320 0.001 0.000 0.299 55 A C 1.445 178.767 177.584 -0.436 0.000 1.147 55 A CA 0.255 52.089 52.037 -0.339 0.000 0.818 55 A CB 0.450 19.144 19.000 -0.511 0.000 1.096 55 A HN 1.192 nan 8.150 nan 0.000 0.495 56 A N 1.300 123.789 122.820 -0.550 0.000 1.940 56 A HA -0.183 4.137 4.320 0.001 0.000 0.219 56 A C 1.805 178.945 177.584 -0.739 0.000 1.176 56 A CA 1.879 53.484 52.037 -0.720 0.000 0.631 56 A CB -1.078 17.200 19.000 -1.203 0.000 0.814 56 A HN 1.105 nan 8.150 nan 0.000 0.446 57 H N -1.761 116.877 119.070 -0.720 0.000 2.518 57 H HA -0.094 4.463 4.556 0.001 0.000 0.289 57 H C 1.838 177.144 175.328 -0.037 0.000 1.051 57 H CA 1.412 57.326 56.048 -0.223 0.000 1.280 57 H CB -0.721 29.052 29.762 0.018 0.000 1.380 57 H HN 0.439 nan 8.280 nan 0.000 0.566 58 c N 1.424 119.797 118.600 -0.377 0.000 2.464 58 c HA 0.134 4.705 4.570 0.001 0.000 0.278 58 c C 1.480 175.650 174.090 0.133 0.000 1.375 58 c CA 0.364 56.667 56.329 -0.044 0.000 1.761 58 c CB -0.441 41.985 42.510 -0.140 0.000 1.944 58 c HN 0.543 nan 8.230 nan 0.000 0.509 59 V N -1.928 117.993 119.914 0.012 0.000 3.074 59 V HA 0.512 4.633 4.120 0.001 0.000 0.314 59 V C -0.658 175.456 176.094 0.032 0.000 1.117 59 V CA -0.949 61.377 62.300 0.043 0.000 1.014 59 V CB 0.976 32.829 31.823 0.050 0.000 1.057 59 V HN 0.093 nan 8.190 nan 0.000 0.438 60 D N 0.962 121.364 120.400 0.004 0.000 2.923 60 D HA -0.109 4.532 4.640 0.001 0.000 0.220 60 D C 0.815 177.130 176.300 0.024 0.000 1.099 60 D CA 0.454 54.461 54.000 0.012 0.000 0.807 60 D CB 0.692 41.496 40.800 0.007 0.000 1.155 60 D HN 0.548 nan 8.370 nan 0.000 0.524 61 L N 4.448 125.686 121.223 0.025 0.000 2.265 61 L HA -0.058 4.283 4.340 0.001 0.000 0.215 61 L C 2.510 179.413 176.870 0.053 0.000 1.117 61 L CA 1.665 56.523 54.840 0.030 0.000 0.782 61 L CB -0.876 41.189 42.059 0.009 0.000 0.914 61 L HN 0.635 nan 8.230 nan 0.000 0.441 62 A N -1.019 121.838 122.820 0.061 0.000 2.125 62 A HA -0.156 4.164 4.320 0.001 0.000 0.219 62 A C 2.180 179.883 177.584 0.199 0.000 1.156 62 A CA 1.724 53.823 52.037 0.103 0.000 0.671 62 A CB -0.875 18.170 19.000 0.076 0.000 0.794 62 A HN 0.496 nan 8.150 nan 0.000 0.459 63 T N -3.104 111.541 114.554 0.152 0.000 3.144 63 T HA 0.457 4.808 4.350 0.001 0.000 0.249 63 T C 0.070 174.967 174.700 0.328 0.000 1.089 63 T CA -0.070 62.141 62.100 0.183 0.000 0.989 63 T CB -0.357 68.524 68.868 0.022 0.000 0.992 63 T HN 0.187 nan 8.240 nan 0.000 0.540 64 L N 1.034 122.426 121.223 0.281 0.000 2.354 64 L HA 0.781 5.122 4.340 0.001 0.000 0.269 64 L C -1.056 175.833 176.870 0.032 0.000 1.005 64 L CA -0.773 54.206 54.840 0.233 0.000 0.819 64 L CB 1.864 44.008 42.059 0.142 0.000 1.311 64 L HN -0.061 nan 8.230 nan 0.000 0.423 65 R N 2.884 123.352 120.500 -0.053 0.000 2.740 65 R HA 0.696 5.036 4.340 0.001 0.000 0.273 65 R C -1.735 174.468 176.300 -0.161 0.000 0.998 65 R CA -0.797 55.132 56.100 -0.285 0.000 0.900 65 R CB 2.174 32.027 30.300 -0.746 0.000 1.223 65 R HN 0.462 nan 8.270 nan 0.000 0.466 66 V N 2.043 121.854 119.914 -0.171 0.000 2.513 66 V HA 0.325 4.446 4.120 0.001 0.000 0.299 66 V C -0.401 175.614 176.094 -0.131 0.000 1.035 66 V CA -0.711 61.515 62.300 -0.124 0.000 0.889 66 V CB 1.857 33.628 31.823 -0.087 0.000 0.988 66 V HN 0.588 nan 8.190 nan 0.000 0.440 67 Q N 3.963 123.695 119.800 -0.113 0.000 2.333 67 Q HA 0.597 4.938 4.340 0.001 0.000 0.268 67 Q C -1.037 174.937 176.000 -0.043 0.000 1.007 67 Q CA -0.294 55.445 55.803 -0.106 0.000 0.810 67 Q CB 1.514 30.153 28.738 -0.165 0.000 1.264 67 Q HN 0.674 nan 8.270 nan 0.000 0.452 68 L N 1.981 123.195 121.223 -0.015 0.000 2.475 68 L HA 0.391 4.731 4.340 0.001 0.000 0.250 68 L C 0.846 177.757 176.870 0.069 0.000 1.224 68 L CA -0.769 54.090 54.840 0.033 0.000 0.821 68 L CB 0.202 42.276 42.059 0.024 0.000 1.141 68 L HN 0.667 nan 8.230 nan 0.000 0.494 69 R N 1.125 121.679 120.500 0.089 0.000 2.481 69 R HA -0.048 4.293 4.340 0.001 0.000 0.291 69 R C -0.845 175.531 176.300 0.126 0.000 0.934 69 R CA 0.713 56.891 56.100 0.129 0.000 1.116 69 R CB 0.121 30.426 30.300 0.008 0.000 0.895 69 R HN 0.560 nan 8.270 nan 0.000 0.410 70 E N 2.948 123.293 120.200 0.242 0.000 2.275 70 E HA -0.006 4.344 4.350 0.001 0.000 0.270 70 E C -0.314 176.441 176.600 0.259 0.000 0.882 70 E CA -0.651 55.860 56.400 0.184 0.000 0.758 70 E CB 2.031 31.790 29.700 0.098 0.000 1.195 70 E HN 0.516 nan 8.360 nan 0.000 0.419 71 Q N 1.198 121.065 119.800 0.112 0.000 2.124 71 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 71 Q C -0.356 175.543 176.000 -0.168 0.000 0.977 71 Q CA 1.836 57.609 55.803 -0.050 0.000 0.850 71 Q CB 0.126 28.803 28.738 -0.102 0.000 0.901 71 Q HN 0.470 nan 8.270 nan 0.000 0.429 72 H N -0.789 118.433 119.070 0.253 0.000 2.727 72 H HA 0.337 4.894 4.556 0.001 0.000 0.330 72 H C -1.327 174.197 175.328 0.326 0.000 0.986 72 H CA -0.991 55.245 56.048 0.312 0.000 1.251 72 H CB 1.141 30.978 29.762 0.126 0.000 1.493 72 H HN 0.095 nan 8.280 nan 0.000 0.515 73 L N 3.924 125.282 121.223 0.225 0.000 2.559 73 L HA -0.120 4.221 4.340 0.001 0.000 0.282 73 L C -0.152 176.688 176.870 -0.050 0.000 1.232 73 L CA 0.950 55.549 54.840 -0.402 0.000 0.885 73 L CB -0.527 40.891 42.059 -1.068 0.000 1.131 73 L HN 0.859 nan 8.230 nan 0.000 0.498 74 Y N 1.020 121.264 120.300 -0.094 0.000 4.545 74 Y HA -0.369 4.181 4.550 0.001 0.000 0.306 74 Y C 0.356 176.155 175.900 -0.168 0.000 1.060 74 Y CA 1.259 59.274 58.100 -0.142 0.000 1.834 74 Y CB -2.591 35.720 38.460 -0.249 0.000 1.008 74 Y HN 0.529 nan 8.280 nan 0.000 0.436 80 D N 1.980 122.408 120.400 0.047 0.000 2.488 80 D HA 0.019 4.660 4.640 0.001 0.000 0.238 80 D C 0.128 176.423 176.300 -0.009 0.000 1.138 80 D CA 0.967 54.972 54.000 0.008 0.000 0.873 80 D CB 0.633 41.450 40.800 0.029 0.000 1.183 80 D HN 0.184 nan 8.370 nan 0.000 0.458 81 Q N 1.715 121.491 119.800 -0.040 0.000 3.429 81 Q HA 0.250 4.591 4.340 0.001 0.000 0.237 81 Q C -0.653 175.289 176.000 -0.096 0.000 0.932 81 Q CA -0.353 55.419 55.803 -0.051 0.000 0.731 81 Q CB 0.869 29.589 28.738 -0.029 0.000 1.383 81 Q HN 0.316 nan 8.270 nan 0.000 0.446 82 L N 2.254 123.386 121.223 -0.151 0.000 2.490 82 L HA 0.226 4.567 4.340 0.001 0.000 0.274 82 L C -0.224 176.514 176.870 -0.220 0.000 1.201 82 L CA 0.275 54.967 54.840 -0.247 0.000 0.869 82 L CB 0.183 41.973 42.059 -0.449 0.000 1.123 82 L HN 0.354 nan 8.230 nan 0.000 0.484 83 L N 4.760 125.855 121.223 -0.212 0.000 2.333 83 L HA 0.492 4.833 4.340 0.001 0.000 0.280 83 L C -2.334 174.424 176.870 -0.187 0.000 1.004 83 L CA -1.995 52.746 54.840 -0.165 0.000 0.820 83 L CB 1.833 43.824 42.059 -0.114 0.000 1.247 83 L HN 0.333 nan 8.230 nan 0.000 0.416 84 P HA 0.196 nan 4.420 nan 0.000 0.274 84 P C -0.824 176.404 177.300 -0.120 0.000 1.246 84 P CA -0.378 62.634 63.100 -0.147 0.000 0.795 84 P CB 1.109 32.742 31.700 -0.111 0.000 1.006 85 V N 1.150 121.003 119.914 -0.102 0.000 2.483 85 V HA 0.203 4.324 4.120 0.001 0.000 0.295 85 V C 1.336 177.368 176.094 -0.102 0.000 1.035 85 V CA 0.331 62.566 62.300 -0.107 0.000 0.896 85 V CB 1.335 33.111 31.823 -0.078 0.000 0.986 85 V HN 0.622 nan 8.190 nan 0.000 0.447 86 S N 3.750 119.365 115.700 -0.142 0.000 2.456 86 S HA 0.230 4.700 4.470 0.001 0.000 0.224 86 S C 0.733 175.268 174.600 -0.109 0.000 1.035 86 S CA 0.374 58.498 58.200 -0.125 0.000 0.940 86 S CB 0.067 63.171 63.200 -0.161 0.000 0.799 86 S HN 0.741 nan 8.310 nan 0.000 0.508 87 R N -0.234 120.180 120.500 -0.142 0.000 2.629 87 R HA 0.517 4.858 4.340 0.001 0.000 0.266 87 R C -2.194 174.060 176.300 -0.077 0.000 1.051 87 R CA -0.552 55.493 56.100 -0.091 0.000 0.895 87 R CB 1.018 31.269 30.300 -0.083 0.000 1.246 87 R HN 0.258 nan 8.270 nan 0.000 0.459 88 I N 5.231 125.785 120.570 -0.026 0.000 2.418 88 I HA 0.391 4.562 4.170 0.001 0.000 0.287 88 I C -0.525 175.596 176.117 0.007 0.000 1.008 88 I CA -0.763 60.539 61.300 0.002 0.000 1.104 88 I CB 1.938 39.947 38.000 0.017 0.000 1.264 88 I HN 0.457 nan 8.210 nan 0.000 0.438 89 I N 7.070 127.643 120.570 0.005 0.000 2.382 89 I HA 0.380 4.551 4.170 0.001 0.000 0.286 89 I C -0.495 175.702 176.117 0.133 0.000 1.002 89 I CA -0.769 60.501 61.300 -0.050 0.000 1.135 89 I CB 1.745 39.499 38.000 -0.409 0.000 1.288 89 I HN 0.171 nan 8.210 nan 0.000 0.448 90 V N 5.074 125.092 119.914 0.173 0.000 2.483 90 V HA 0.246 4.367 4.120 0.001 0.000 0.295 90 V C 0.327 176.576 176.094 0.257 0.000 1.035 90 V CA -0.781 61.634 62.300 0.192 0.000 0.896 90 V CB 1.563 33.458 31.823 0.120 0.000 0.986 90 V HN 0.602 nan 8.190 nan 0.000 0.447 91 H N 7.933 126.971 119.070 -0.053 0.000 3.070 91 H HA 0.066 4.623 4.556 0.001 0.000 0.313 91 H C -1.471 173.843 175.328 -0.023 0.000 0.997 91 H CA -1.212 54.641 56.048 -0.325 0.000 1.438 91 H CB 1.740 30.935 29.762 -0.945 0.000 1.455 91 H HN 0.406 nan 8.280 nan 0.000 0.575 92 P HA -0.147 nan 4.420 nan 0.000 0.221 92 P C 0.912 178.350 177.300 0.229 0.000 1.145 92 P CA 0.916 64.109 63.100 0.155 0.000 0.795 92 P CB 0.483 32.235 31.700 0.086 0.000 0.775 93 Q N -1.257 118.784 119.800 0.401 0.000 2.472 93 Q HA 0.036 4.377 4.340 0.001 0.000 0.208 93 Q C 0.555 176.639 176.000 0.139 0.000 0.958 93 Q CA -0.015 55.919 55.803 0.217 0.000 0.932 93 Q CB -0.567 28.264 28.738 0.156 0.000 1.007 93 Q HN 0.320 nan 8.270 nan 0.000 0.508 94 F N 0.424 120.406 119.950 0.053 0.000 2.456 94 F HA 0.088 4.615 4.527 0.001 0.000 0.358 94 F C 0.641 176.516 175.800 0.125 0.000 1.095 94 F CA -0.209 57.802 58.000 0.018 0.000 1.216 94 F CB 0.431 39.412 39.000 -0.032 0.000 1.125 94 F HN -0.067 nan 8.300 nan 0.000 0.549 95 Y N 6.225 125.811 120.300 -1.189 0.000 3.006 95 Y HA 0.404 4.955 4.550 0.001 0.000 0.236 95 Y C -0.645 174.551 175.900 -1.174 0.000 1.088 95 Y CA 0.162 57.723 58.100 -0.898 0.000 1.307 95 Y CB 0.224 38.448 38.460 -0.394 0.000 1.445 95 Y HN 0.387 nan 8.280 nan 0.000 0.433 96 I N 0.234 120.160 120.570 -1.073 0.000 2.769 96 I HA 0.314 4.485 4.170 0.001 0.000 0.298 96 I C 1.316 177.271 176.117 -0.270 0.000 1.128 96 I CA -0.905 59.998 61.300 -0.660 0.000 1.031 96 I CB 2.383 40.155 38.000 -0.379 0.000 1.235 96 I HN 0.275 nan 8.210 nan 0.000 0.423 97 I N 0.109 120.700 120.570 0.035 0.000 2.194 97 I HA -0.282 3.889 4.170 0.001 0.000 0.246 97 I C 1.743 177.837 176.117 -0.039 0.000 1.093 97 I CA 1.777 63.156 61.300 0.132 0.000 1.355 97 I CB -0.642 37.385 38.000 0.046 0.000 1.046 97 I HN 0.748 nan 8.210 nan 0.000 0.413 98 Q N 1.420 121.134 119.800 -0.144 0.000 2.439 98 Q HA -0.084 4.257 4.340 0.001 0.000 0.211 98 Q C 1.839 177.749 176.000 -0.149 0.000 0.978 98 Q CA 1.899 57.584 55.803 -0.197 0.000 0.897 98 Q CB -0.536 28.059 28.738 -0.237 0.000 0.956 98 Q HN 0.818 nan 8.270 nan 0.000 0.483 99 T N -3.577 110.908 114.554 -0.116 0.000 3.145 99 T HA 0.526 4.877 4.350 0.001 0.000 0.255 99 T C 0.890 175.544 174.700 -0.075 0.000 1.039 99 T CA -0.074 61.967 62.100 -0.098 0.000 0.928 99 T CB 0.091 68.909 68.868 -0.085 0.000 1.029 99 T HN 0.362 nan 8.240 nan 0.000 0.554 100 G N 1.223 109.995 108.800 -0.047 0.000 2.693 100 G HA2 0.263 4.224 3.960 0.001 0.000 0.226 100 G HA3 0.263 4.224 3.960 0.001 0.000 0.226 100 G C 0.417 175.322 174.900 0.010 0.000 1.354 100 G CA 0.093 45.173 45.100 -0.033 0.000 0.873 100 G HN 1.615 nan 8.290 nan 0.000 0.562 101 A N -1.552 121.203 122.820 -0.109 0.000 2.826 101 A HA -0.133 4.188 4.320 0.001 0.000 0.274 101 A C 0.792 178.180 177.584 -0.326 0.000 1.443 101 A CA 2.210 53.979 52.037 -0.447 0.000 0.833 101 A CB -1.622 17.114 19.000 -0.440 0.000 1.023 101 A HN 2.315 nan 8.150 nan 0.000 0.600 102 D N 0.083 120.379 120.400 -0.174 0.000 2.608 102 D HA 0.504 5.145 4.640 0.001 0.000 0.224 102 D C -0.182 175.904 176.300 -0.356 0.000 1.123 102 D CA 0.528 54.381 54.000 -0.246 0.000 1.030 102 D CB -0.409 40.384 40.800 -0.011 0.000 1.093 102 D HN 0.660 nan 8.370 nan 0.000 0.497 103 I N 0.818 121.102 120.570 -0.476 0.000 2.752 103 I HA 0.666 4.836 4.170 0.001 0.000 0.295 103 I C -1.755 174.233 176.117 -0.215 0.000 1.219 103 I CA -0.596 60.498 61.300 -0.343 0.000 1.030 103 I CB 1.740 39.466 38.000 -0.457 0.000 1.259 103 I HN 0.237 nan 8.210 nan 0.000 0.423 104 A N 6.935 129.760 122.820 0.009 0.000 2.594 104 A HA 0.859 5.180 4.320 0.001 0.000 0.291 104 A C -2.143 175.578 177.584 0.228 0.000 1.105 104 A CA -0.567 51.572 52.037 0.171 0.000 0.694 104 A CB 1.855 20.859 19.000 0.006 0.000 1.291 104 A HN 0.616 nan 8.150 nan 0.000 0.410 105 L N 0.739 122.096 121.223 0.223 0.000 2.386 105 L HA 0.617 4.958 4.340 0.001 0.000 0.271 105 L C -1.170 175.826 176.870 0.210 0.000 0.993 105 L CA -0.480 54.490 54.840 0.218 0.000 0.819 105 L CB 1.922 44.051 42.059 0.117 0.000 1.294 105 L HN 0.607 nan 8.230 nan 0.000 0.414 106 L N 2.619 123.965 121.223 0.206 0.000 2.325 106 L HA 0.491 4.831 4.340 0.001 0.000 0.281 106 L C -0.295 176.477 176.870 -0.162 0.000 1.004 106 L CA -0.420 54.438 54.840 0.030 0.000 0.823 106 L CB 1.971 44.030 42.059 0.001 0.000 1.236 106 L HN 0.598 nan 8.230 nan 0.000 0.415 107 E N 4.119 124.002 120.200 -0.528 0.000 2.146 107 E HA 0.423 4.774 4.350 0.001 0.000 0.282 107 E C -0.862 175.396 176.600 -0.570 0.000 0.989 107 E CA -0.643 55.070 56.400 -1.144 0.000 0.799 107 E CB 1.153 29.942 29.700 -1.517 0.000 1.088 107 E HN 0.504 nan 8.360 nan 0.000 0.397 108 L N 3.858 124.803 121.223 -0.465 0.000 2.453 108 L HA 0.100 4.440 4.340 0.001 0.000 0.261 108 L C 1.577 178.311 176.870 -0.227 0.000 1.179 108 L CA -0.055 54.633 54.840 -0.254 0.000 0.813 108 L CB 0.518 42.478 42.059 -0.165 0.000 1.110 108 L HN 0.731 nan 8.230 nan 0.000 0.466 109 E N 0.183 120.290 120.200 -0.153 0.000 2.153 109 E HA -0.092 4.259 4.350 0.001 0.000 0.194 109 E C 0.030 176.572 176.600 -0.097 0.000 0.988 109 E CA 1.099 57.428 56.400 -0.118 0.000 0.811 109 E CB 0.269 29.916 29.700 -0.087 0.000 0.746 109 E HN 0.482 nan 8.360 nan 0.000 0.466 110 E N -0.437 119.711 120.200 -0.086 0.000 2.367 110 E HA 0.282 4.633 4.350 0.001 0.000 0.273 110 E C -2.698 173.880 176.600 -0.037 0.000 0.903 110 E CA -2.367 54.001 56.400 -0.053 0.000 0.764 110 E CB 2.406 32.084 29.700 -0.036 0.000 1.252 110 E HN -0.160 nan 8.360 nan 0.000 0.446 111 P HA 0.004 nan 4.420 nan 0.000 0.271 111 P C -0.573 176.738 177.300 0.019 0.000 1.218 111 P CA -0.271 62.848 63.100 0.032 0.000 0.780 111 P CB 0.543 32.278 31.700 0.058 0.000 0.901 112 V N 0.037 119.969 119.914 0.029 0.000 2.973 112 V HA 0.490 4.610 4.120 0.001 0.000 0.314 112 V C 0.112 176.223 176.094 0.028 0.000 1.066 112 V CA -0.879 61.434 62.300 0.023 0.000 1.021 112 V CB 1.032 32.873 31.823 0.030 0.000 1.076 112 V HN 0.291 nan 8.190 nan 0.000 0.462 113 N N 2.070 120.785 118.700 0.025 0.000 2.520 113 N HA 0.383 5.124 4.740 0.001 0.000 0.273 113 N C -0.579 174.957 175.510 0.043 0.000 1.155 113 N CA -0.253 52.813 53.050 0.027 0.000 0.967 113 N CB 0.959 39.458 38.487 0.021 0.000 1.092 113 N HN 0.576 nan 8.380 nan 0.000 0.457 114 I N 1.323 121.920 120.570 0.045 0.000 2.331 114 I HA 0.249 4.420 4.170 0.001 0.000 0.292 114 I C 0.855 177.011 176.117 0.066 0.000 0.998 114 I CA -0.198 61.145 61.300 0.072 0.000 1.267 114 I CB 0.499 38.534 38.000 0.058 0.000 1.386 114 I HN 0.535 nan 8.210 nan 0.000 0.476 115 S N 3.200 118.960 115.700 0.100 0.000 2.776 115 S HA 0.328 4.799 4.470 0.001 0.000 0.292 115 S C 0.703 175.390 174.600 0.145 0.000 1.187 115 S CA -0.249 57.999 58.200 0.080 0.000 0.834 115 S CB 1.517 64.749 63.200 0.054 0.000 1.199 115 S HN 0.445 nan 8.310 nan 0.000 0.514 116 S N -0.173 115.587 115.700 0.100 0.000 2.402 116 S HA -0.083 4.388 4.470 0.001 0.000 0.229 116 S C 1.825 176.502 174.600 0.129 0.000 1.021 116 S CA 1.497 59.777 58.200 0.132 0.000 0.974 116 S CB -0.609 62.620 63.200 0.048 0.000 0.800 116 S HN 0.671 nan 8.310 nan 0.000 0.484 117 R N -0.064 120.465 120.500 0.048 0.000 2.200 117 R HA 0.152 4.493 4.340 0.001 0.000 0.208 117 R C -0.612 175.652 176.300 -0.061 0.000 1.033 117 R CA 0.684 56.765 56.100 -0.030 0.000 1.000 117 R CB 0.308 30.592 30.300 -0.026 0.000 0.906 117 R HN 0.294 nan 8.270 nan 0.000 0.462 118 V N 2.562 122.485 119.914 0.015 0.000 2.488 118 V HA 0.311 4.431 4.120 0.001 0.000 0.293 118 V C -1.349 174.821 176.094 0.126 0.000 1.027 118 V CA -0.873 61.430 62.300 0.004 0.000 0.862 118 V CB 1.265 33.105 31.823 0.028 0.000 1.008 118 V HN 0.599 nan 8.190 nan 0.000 0.428 119 H N 1.089 120.217 119.070 0.095 0.000 2.902 119 H HA 0.708 5.265 4.556 0.001 0.000 0.297 119 H C -0.171 175.310 175.328 0.255 0.000 1.406 119 H CA -0.310 55.823 56.048 0.142 0.000 1.134 119 H CB 1.094 30.928 29.762 0.121 0.000 1.833 119 H HN 0.524 nan 8.280 nan 0.000 0.527 120 T N -0.806 114.023 114.554 0.459 0.000 2.828 120 T HA 0.437 4.788 4.350 0.001 0.000 0.290 120 T C -0.024 174.924 174.700 0.413 0.000 1.019 120 T CA -0.298 62.023 62.100 0.368 0.000 1.031 120 T CB 1.201 70.207 68.868 0.230 0.000 1.001 120 T HN 0.653 nan 8.240 nan 0.000 0.531 121 V N 2.987 122.963 119.914 0.104 0.000 2.630 121 V HA 0.528 4.649 4.120 0.001 0.000 0.305 121 V C 0.006 176.026 176.094 -0.123 0.000 1.046 121 V CA -1.266 60.827 62.300 -0.345 0.000 0.934 121 V CB 1.464 32.592 31.823 -1.158 0.000 1.003 121 V HN 1.021 nan 8.190 nan 0.000 0.451 122 M N 5.672 125.221 119.600 -0.084 0.000 2.235 122 M HA 0.398 4.878 4.480 0.001 0.000 0.351 122 M C -0.550 175.760 176.300 0.016 0.000 1.178 122 M CA -0.075 55.237 55.300 0.019 0.000 1.143 122 M CB 1.089 33.728 32.600 0.066 0.000 1.530 122 M HN 0.482 nan 8.290 nan 0.000 0.461 123 L N 4.263 125.527 121.223 0.068 0.000 2.399 123 L HA 0.474 4.815 4.340 0.001 0.000 0.266 123 L C -1.929 175.018 176.870 0.127 0.000 1.114 123 L CA -1.927 52.968 54.840 0.092 0.000 0.804 123 L CB 0.561 42.687 42.059 0.111 0.000 1.146 123 L HN 0.419 nan 8.230 nan 0.000 0.451 124 P HA 0.267 nan 4.420 nan 0.000 0.276 124 P C -2.692 174.680 177.300 0.121 0.000 1.244 124 P CA -1.646 61.567 63.100 0.189 0.000 0.801 124 P CB 0.203 32.123 31.700 0.366 0.000 1.006 125 P HA 0.085 nan 4.420 nan 0.000 0.275 125 P C 0.657 177.975 177.300 0.029 0.000 1.228 125 P CA -0.164 62.962 63.100 0.044 0.000 0.786 125 P CB 0.580 32.285 31.700 0.009 0.000 0.927 126 A N 2.973 125.814 122.820 0.034 0.000 2.032 126 A HA -0.208 4.112 4.320 0.001 0.000 0.221 126 A C 2.090 179.669 177.584 -0.009 0.000 1.165 126 A CA 2.363 54.410 52.037 0.018 0.000 0.645 126 A CB -1.563 17.444 19.000 0.011 0.000 0.807 126 A HN 0.682 nan 8.150 nan 0.000 0.453 127 S N -0.724 114.959 115.700 -0.027 0.000 2.522 127 S HA 0.047 4.518 4.470 0.001 0.000 0.227 127 S C 0.639 175.178 174.600 -0.101 0.000 0.986 127 S CA 0.542 58.712 58.200 -0.050 0.000 0.929 127 S CB -0.169 63.004 63.200 -0.046 0.000 0.769 127 S HN 0.504 nan 8.310 nan 0.000 0.529 128 E N 2.920 123.023 120.200 -0.161 0.000 2.257 128 E HA 0.223 4.574 4.350 0.001 0.000 0.278 128 E C 0.966 177.354 176.600 -0.354 0.000 1.049 128 E CA 0.278 56.454 56.400 -0.373 0.000 0.876 128 E CB 1.001 30.323 29.700 -0.630 0.000 1.035 128 E HN 0.354 nan 8.360 nan 0.000 0.419 129 T N 1.881 116.273 114.554 -0.271 0.000 3.044 129 T HA 0.100 4.451 4.350 0.001 0.000 0.250 129 T C 0.189 174.927 174.700 0.063 0.000 1.081 129 T CA -0.228 61.838 62.100 -0.057 0.000 1.040 129 T CB -0.481 68.382 68.868 -0.008 0.000 0.962 129 T HN 0.463 nan 8.240 nan 0.000 0.506 130 F N 1.835 121.800 119.950 0.024 0.000 2.688 130 F HA -0.100 4.427 4.527 0.001 0.000 0.276 130 F C -1.979 173.832 175.800 0.018 0.000 1.034 130 F CA -0.497 57.515 58.000 0.020 0.000 0.991 130 F CB -1.979 37.030 39.000 0.015 0.000 1.119 130 F HN 0.255 nan 8.300 nan 0.000 0.837 131 P HA 0.220 nan 4.420 nan 0.000 0.274 131 P C -2.393 174.958 177.300 0.085 0.000 1.256 131 P CA -1.319 61.832 63.100 0.085 0.000 0.795 131 P CB 0.415 32.141 31.700 0.044 0.000 1.038 132 P HA 0.085 nan 4.420 nan 0.000 0.266 132 P C 1.016 178.343 177.300 0.044 0.000 1.195 132 P CA 1.352 64.483 63.100 0.052 0.000 0.768 132 P CB -0.218 31.508 31.700 0.044 0.000 0.838 133 G N 1.409 110.231 108.800 0.037 0.000 2.254 133 G HA2 -0.280 3.681 3.960 0.001 0.000 0.225 133 G HA3 -0.280 3.681 3.960 0.001 0.000 0.225 133 G C 0.236 175.164 174.900 0.047 0.000 1.003 133 G CA 0.065 45.185 45.100 0.034 0.000 0.622 133 G HN 0.597 nan 8.290 nan 0.000 0.507 134 M N 3.802 123.445 119.600 0.071 0.000 2.248 134 M HA 0.449 4.929 4.480 0.001 0.000 0.345 134 M C -1.840 174.518 176.300 0.096 0.000 1.243 134 M CA -1.164 54.199 55.300 0.104 0.000 1.090 134 M CB 0.554 33.263 32.600 0.182 0.000 1.683 134 M HN 0.108 nan 8.290 nan 0.000 0.450 135 P HA 0.259 nan 4.420 nan 0.000 0.287 135 P C -1.522 175.932 177.300 0.257 0.000 1.307 135 P CA -0.400 62.790 63.100 0.150 0.000 0.777 135 P CB 0.186 32.009 31.700 0.204 0.000 0.883 136 c N 3.661 122.328 118.600 0.112 0.000 2.797 136 c HA 0.649 5.220 4.570 0.001 0.000 0.306 136 c C -0.875 173.186 174.090 -0.048 0.000 1.207 136 c CA -0.428 56.014 56.329 0.190 0.000 1.507 136 c CB 1.267 43.776 42.510 -0.001 0.000 2.028 136 c HN 0.575 nan 8.230 nan 0.000 0.475 137 W N 0.616 121.920 121.300 0.005 0.000 2.844 137 W HA 0.715 5.376 4.660 0.002 0.000 0.340 137 W C -0.418 175.908 176.519 -0.321 0.000 1.093 137 W CA -0.704 56.543 57.345 -0.162 0.000 1.212 137 W CB 1.270 30.581 29.460 -0.248 0.000 1.422 137 W HN 0.509 nan 8.180 nan 0.000 0.515 138 V N 3.000 122.864 119.914 -0.084 0.000 2.628 138 V HA 0.878 4.999 4.120 0.001 0.000 0.306 138 V C -0.475 175.478 176.094 -0.236 0.000 1.045 138 V CA -0.432 61.798 62.300 -0.117 0.000 0.905 138 V CB 1.715 33.574 31.823 0.059 0.000 0.997 138 V HN 0.626 nan 8.190 nan 0.000 0.436 139 T N 2.389 116.747 114.554 -0.327 0.000 2.906 139 T HA 0.991 5.341 4.350 0.001 0.000 0.295 139 T C -0.171 174.327 174.700 -0.338 0.000 1.075 139 T CA -0.218 61.616 62.100 -0.443 0.000 1.005 139 T CB 1.683 70.070 68.868 -0.801 0.000 1.136 139 T HN 1.792 nan 8.240 nan 0.000 0.498 140 G N -0.412 108.135 108.800 -0.421 0.000 2.313 140 G HA2 0.361 4.321 3.960 0.001 0.000 0.296 140 G HA3 0.361 4.321 3.960 0.001 0.000 0.296 140 G C -1.355 173.306 174.900 -0.398 0.000 1.356 140 G CA -0.846 44.032 45.100 -0.371 0.000 0.833 140 G HN 0.679 nan 8.290 nan 0.000 0.552 141 W N 1.221 122.435 121.300 -0.143 0.000 3.067 141 W HA 0.404 5.065 4.660 0.001 0.000 0.417 141 W C 1.067 177.503 176.519 -0.138 0.000 1.029 141 W CA -0.125 57.100 57.345 -0.200 0.000 1.992 141 W CB 0.832 30.012 29.460 -0.467 0.000 1.122 141 W HN 0.817 nan 8.180 nan 0.000 0.681 142 G N 0.817 109.686 108.800 0.116 0.000 2.611 142 G HA2 0.046 4.006 3.960 0.001 0.000 0.273 142 G HA3 0.046 4.006 3.960 0.001 0.000 0.273 142 G C -0.190 174.767 174.900 0.095 0.000 1.305 142 G CA -0.358 44.810 45.100 0.114 0.000 1.010 142 G HN -0.163 nan 8.290 nan 0.000 0.509 143 D N -0.673 119.774 120.400 0.079 0.000 2.449 143 D HA 0.066 4.707 4.640 0.001 0.000 0.236 143 D C 1.662 177.990 176.300 0.047 0.000 1.149 143 D CA 0.052 54.093 54.000 0.069 0.000 0.878 143 D CB 1.560 42.387 40.800 0.045 0.000 1.198 143 D HN 0.191 nan 8.370 nan 0.000 0.446 144 V N -1.512 118.434 119.914 0.053 0.000 3.541 144 V HA 0.158 4.278 4.120 0.001 0.000 0.267 144 V C 0.548 176.655 176.094 0.022 0.000 1.213 144 V CA 0.557 62.880 62.300 0.038 0.000 1.149 144 V CB -0.075 31.777 31.823 0.048 0.000 0.822 144 V HN 0.424 nan 8.190 nan 0.000 0.462 145 D N -0.737 119.674 120.400 0.018 0.000 2.808 145 D HA 0.135 4.776 4.640 0.001 0.000 0.294 145 D C -1.293 175.008 176.300 0.003 0.000 1.278 145 D CA -0.630 53.373 54.000 0.006 0.000 0.756 145 D CB 1.217 42.023 40.800 0.011 0.000 1.271 145 D HN 0.119 nan 8.370 nan 0.000 0.425 146 N N 2.408 121.104 118.700 -0.007 0.000 2.359 146 N HA 0.028 4.769 4.740 0.001 0.000 0.261 146 N C -0.048 175.465 175.510 0.006 0.000 1.267 146 N CA 0.844 53.888 53.050 -0.010 0.000 0.864 146 N CB 0.181 38.662 38.487 -0.011 0.000 1.063 146 N HN 0.376 nan 8.380 nan 0.000 0.474 150 P HA 0.056 nan 4.420 nan 0.000 0.272 150 P C 0.237 177.635 177.300 0.163 0.000 1.223 150 P CA -0.637 62.544 63.100 0.135 0.000 0.784 150 P CB 0.925 32.719 31.700 0.157 0.000 0.923 151 L N 4.287 125.638 121.223 0.214 0.000 2.341 151 L HA 0.125 4.466 4.340 0.001 0.000 0.185 151 L C -0.979 176.071 176.870 0.301 0.000 1.091 151 L CA -0.317 54.673 54.840 0.249 0.000 0.899 151 L CB -1.767 40.486 42.059 0.323 0.000 1.357 151 L HN 0.360 nan 8.230 nan 0.000 0.535 152 P HA -0.213 nan 4.420 nan 0.000 0.286 152 P C -0.548 176.821 177.300 0.116 0.000 1.402 152 P CA 0.407 63.318 63.100 -0.315 0.000 0.755 152 P CB -1.177 30.189 31.700 -0.558 0.000 1.377 153 F N -2.924 117.227 119.950 0.335 0.000 2.905 153 F HA -0.146 4.382 4.527 0.001 0.000 0.291 153 F C -1.602 174.440 175.800 0.403 0.000 1.002 153 F CA -0.788 57.422 58.000 0.350 0.000 0.978 153 F CB -2.751 36.440 39.000 0.318 0.000 1.036 153 F HN 0.224 nan 8.300 nan 0.000 0.820 154 P HA 0.262 nan 4.420 nan 0.000 0.275 154 P C 0.027 177.374 177.300 0.077 0.000 1.228 154 P CA -0.467 62.697 63.100 0.106 0.000 0.786 154 P CB 1.709 33.423 31.700 0.023 0.000 0.927 155 L N 3.303 124.449 121.223 -0.128 0.000 2.455 155 L HA 0.156 4.497 4.340 0.001 0.000 0.272 155 L C 0.260 176.918 176.870 -0.353 0.000 1.174 155 L CA 0.784 55.227 54.840 -0.662 0.000 0.869 155 L CB -0.344 41.299 42.059 -0.694 0.000 1.130 155 L HN 0.297 nan 8.230 nan 0.000 0.474 156 K N 4.450 124.636 120.400 -0.358 0.000 2.238 156 K HA 0.552 4.873 4.320 0.001 0.000 0.239 156 K C -1.113 175.387 176.600 -0.167 0.000 0.987 156 K CA -0.823 55.367 56.287 -0.162 0.000 0.857 156 K CB 1.883 34.331 32.500 -0.086 0.000 1.154 156 K HN 0.763 nan 8.250 nan 0.000 0.439 157 Q N -0.693 119.094 119.800 -0.021 0.000 2.456 157 Q HA 0.731 5.072 4.340 0.001 0.000 0.284 157 Q C -1.606 174.516 176.000 0.204 0.000 1.061 157 Q CA -1.077 54.748 55.803 0.037 0.000 0.799 157 Q CB 2.385 31.238 28.738 0.193 0.000 1.445 157 Q HN 0.298 nan 8.270 nan 0.000 0.411 158 V N 0.681 120.739 119.914 0.240 0.000 2.924 158 V HA 0.411 4.532 4.120 0.001 0.000 0.300 158 V C -1.621 174.366 176.094 -0.179 0.000 1.227 158 V CA -0.702 61.662 62.300 0.106 0.000 0.954 158 V CB 2.307 34.131 31.823 0.002 0.000 1.055 158 V HN 0.842 nan 8.190 nan 0.000 0.429 159 K N 4.767 124.711 120.400 -0.761 0.000 2.297 159 K HA 0.652 4.972 4.320 0.001 0.000 0.286 159 K C -0.741 175.544 176.600 -0.525 0.000 1.053 159 K CA -0.308 55.245 56.287 -1.224 0.000 0.940 159 K CB 1.160 32.770 32.500 -1.484 0.000 1.019 159 K HN 0.765 nan 8.250 nan 0.000 0.475 160 V N 2.654 122.336 119.914 -0.387 0.000 2.540 160 V HA 0.610 4.731 4.120 0.001 0.000 0.302 160 V C -2.477 173.519 176.094 -0.163 0.000 1.035 160 V CA -2.504 59.675 62.300 -0.201 0.000 0.873 160 V CB 1.186 32.940 31.823 -0.115 0.000 0.992 160 V HN 0.758 nan 8.190 nan 0.000 0.428 161 P HA 0.394 nan 4.420 nan 0.000 0.279 161 P C -0.592 176.687 177.300 -0.034 0.000 1.239 161 P CA -0.291 62.772 63.100 -0.062 0.000 0.789 161 P CB 1.326 33.002 31.700 -0.039 0.000 0.933 162 I N 3.637 124.196 120.570 -0.017 0.000 2.474 162 I HA 0.278 4.449 4.170 0.001 0.000 0.287 162 I C 0.787 176.924 176.117 0.034 0.000 1.048 162 I CA -0.285 61.018 61.300 0.004 0.000 1.383 162 I CB 0.650 38.667 38.000 0.029 0.000 1.412 162 I HN 0.405 nan 8.210 nan 0.000 0.531 163 M N 5.775 125.407 119.600 0.053 0.000 2.243 163 M HA 0.237 4.717 4.480 0.001 0.000 0.324 163 M C 0.162 176.508 176.300 0.077 0.000 1.031 163 M CA -0.614 54.726 55.300 0.066 0.000 0.949 163 M CB 1.384 34.033 32.600 0.081 0.000 1.615 163 M HN 0.501 nan 8.290 nan 0.000 0.430 164 E N 3.036 123.283 120.200 0.079 0.000 2.481 164 E HA -0.084 4.267 4.350 0.001 0.000 0.263 164 E C 0.066 176.720 176.600 0.090 0.000 0.992 164 E CA 0.448 56.904 56.400 0.092 0.000 0.938 164 E CB 0.684 30.446 29.700 0.103 0.000 0.933 164 E HN 0.820 nan 8.360 nan 0.000 0.453 165 N N 3.005 121.743 118.700 0.063 0.000 2.037 165 N HA -0.207 4.534 4.740 0.001 0.000 0.196 165 N C 1.511 176.992 175.510 -0.048 0.000 1.034 165 N CA 1.544 54.583 53.050 -0.018 0.000 0.861 165 N CB -0.308 38.118 38.487 -0.101 0.000 1.039 165 N HN 0.525 nan 8.380 nan 0.000 0.427 166 H N -0.279 118.812 119.070 0.036 0.000 2.353 166 H HA -0.045 4.511 4.556 0.001 0.000 0.300 166 H C 1.827 177.180 175.328 0.042 0.000 1.090 166 H CA 0.968 57.035 56.048 0.032 0.000 1.327 166 H CB -0.047 29.731 29.762 0.026 0.000 1.383 166 H HN 0.173 nan 8.280 nan 0.000 0.508 167 I N 0.320 120.989 120.570 0.164 0.000 2.179 167 I HA -0.253 3.918 4.170 0.001 0.000 0.242 167 I C 3.020 179.201 176.117 0.106 0.000 1.088 167 I CA 0.662 62.030 61.300 0.112 0.000 1.357 167 I CB -1.302 36.752 38.000 0.091 0.000 1.051 167 I HN 0.307 nan 8.210 nan 0.000 0.409 168 c N 1.074 119.741 118.600 0.111 0.000 2.429 168 c HA -0.216 4.355 4.570 0.001 0.000 0.277 168 c C 2.672 176.879 174.090 0.194 0.000 1.262 168 c CA 1.517 57.940 56.329 0.156 0.000 1.733 168 c CB -1.025 41.570 42.510 0.142 0.000 2.010 168 c HN 0.549 nan 8.230 nan 0.000 0.483 169 D N 0.271 120.731 120.400 0.100 0.000 2.117 169 D HA -0.067 4.573 4.640 0.001 0.000 0.197 169 D C 2.226 178.595 176.300 0.115 0.000 0.987 169 D CA 1.789 55.835 54.000 0.076 0.000 0.829 169 D CB -0.166 40.629 40.800 -0.008 0.000 0.961 169 D HN 0.545 nan 8.370 nan 0.000 0.460 170 A N 0.359 123.239 122.820 0.100 0.000 1.898 170 A HA -0.150 4.171 4.320 0.001 0.000 0.216 170 A C 2.130 179.757 177.584 0.072 0.000 1.181 170 A CA 1.171 53.256 52.037 0.080 0.000 0.620 170 A CB -0.386 18.656 19.000 0.070 0.000 0.819 170 A HN 0.041 nan 8.150 nan 0.000 0.442 171 K N -0.977 119.471 120.400 0.080 0.000 2.063 171 K HA -0.143 4.178 4.320 0.001 0.000 0.208 171 K C 1.720 178.300 176.600 -0.035 0.000 1.048 171 K CA 1.441 57.739 56.287 0.018 0.000 0.928 171 K CB -0.627 31.879 32.500 0.010 0.000 0.713 171 K HN 0.634 nan 8.250 nan 0.000 0.442 172 Y N 1.178 121.478 120.300 -0.001 0.000 2.181 172 Y HA -0.167 4.383 4.550 0.002 0.000 0.253 172 Y C 0.873 176.761 175.900 -0.021 0.000 1.066 172 Y CA 0.911 59.001 58.100 -0.017 0.000 1.060 172 Y CB -0.438 37.996 38.460 -0.043 0.000 1.002 172 Y HN -0.273 nan 8.280 nan 0.000 0.475 173 V N 1.725 121.636 119.914 -0.005 0.000 3.910 173 V HA -0.320 3.801 4.120 0.001 0.000 0.510 173 V C -0.279 175.801 176.094 -0.023 0.000 0.682 173 V CA 0.142 62.433 62.300 -0.016 0.000 2.016 173 V CB -0.879 30.933 31.823 -0.018 0.000 2.410 173 V HN 0.332 nan 8.190 nan 0.000 0.511 174 R N 4.802 125.282 120.500 -0.035 0.000 2.316 174 R HA 0.431 4.771 4.340 0.001 0.000 0.314 174 R C 1.018 177.269 176.300 -0.083 0.000 1.069 174 R CA -0.262 55.806 56.100 -0.053 0.000 0.959 174 R CB 0.702 30.966 30.300 -0.060 0.000 0.987 174 R HN 0.707 nan 8.270 nan 0.000 0.446 175 I N 2.279 122.790 120.570 -0.098 0.000 2.729 175 I HA 0.005 4.176 4.170 0.001 0.000 0.256 175 I C 0.555 176.533 176.117 -0.231 0.000 1.115 175 I CA 0.409 61.613 61.300 -0.161 0.000 1.446 175 I CB 0.288 38.204 38.000 -0.141 0.000 1.176 175 I HN 0.422 nan 8.210 nan 0.000 0.446 176 I N 2.749 123.193 120.570 -0.209 0.000 2.301 176 I HA 0.228 4.398 4.170 0.001 0.000 0.292 176 I C 0.425 176.438 176.117 -0.172 0.000 1.046 176 I CA 0.033 61.202 61.300 -0.217 0.000 1.282 176 I CB 0.432 38.325 38.000 -0.179 0.000 1.409 176 I HN 0.125 nan 8.210 nan 0.000 0.484 177 R N 3.819 124.217 120.500 -0.170 0.000 2.541 177 R HA 0.212 4.553 4.340 0.001 0.000 0.263 177 R C 0.603 176.804 176.300 -0.164 0.000 1.112 177 R CA -0.689 55.314 56.100 -0.161 0.000 1.170 177 R CB 0.802 31.001 30.300 -0.168 0.000 1.167 177 R HN 0.387 nan 8.270 nan 0.000 0.582 178 D N 0.704 121.008 120.400 -0.160 0.000 2.264 178 D HA -0.128 4.513 4.640 0.001 0.000 0.208 178 D C 0.624 176.791 176.300 -0.221 0.000 0.966 178 D CA 1.194 55.124 54.000 -0.118 0.000 0.864 178 D CB -0.084 40.716 40.800 0.000 0.000 0.933 178 D HN 0.521 nan 8.370 nan 0.000 0.499 179 D N -0.751 119.351 120.400 -0.497 0.000 2.336 179 D HA -0.008 4.633 4.640 0.001 0.000 0.228 179 D C 0.504 176.688 176.300 -0.193 0.000 1.120 179 D CA -0.018 53.587 54.000 -0.658 0.000 0.839 179 D CB -0.169 39.919 40.800 -1.188 0.000 0.932 179 D HN 0.153 nan 8.370 nan 0.000 0.509 180 M N 0.180 119.709 119.600 -0.119 0.000 2.777 180 M HA 0.555 5.036 4.480 0.001 0.000 0.307 180 M C -0.902 175.411 176.300 0.022 0.000 1.228 180 M CA -1.121 54.161 55.300 -0.030 0.000 0.871 180 M CB 3.148 35.707 32.600 -0.068 0.000 1.721 180 M HN -0.068 nan 8.290 nan 0.000 0.487 181 L N 0.110 121.382 121.223 0.083 0.000 2.472 181 L HA 0.638 4.979 4.340 0.001 0.000 0.260 181 L C -1.936 175.034 176.870 0.166 0.000 0.963 181 L CA -0.485 54.412 54.840 0.096 0.000 0.829 181 L CB 1.933 44.036 42.059 0.073 0.000 1.348 181 L HN 0.826 nan 8.230 nan 0.000 0.408 182 c N 3.782 122.462 118.600 0.134 0.000 2.382 182 c HA 1.001 5.572 4.570 0.001 0.000 0.327 182 c C 0.258 174.431 174.090 0.139 0.000 1.250 182 c CA -0.307 56.140 56.329 0.197 0.000 1.707 182 c CB 0.645 43.256 42.510 0.169 0.000 2.272 182 c HN 0.911 nan 8.230 nan 0.000 0.506 183 A N 2.154 125.100 122.820 0.210 0.000 2.594 183 A HA 0.993 5.313 4.320 0.001 0.000 0.295 183 A C -0.356 177.326 177.584 0.162 0.000 1.071 183 A CA 0.356 52.443 52.037 0.083 0.000 0.685 183 A CB 1.194 20.099 19.000 -0.160 0.000 1.285 183 A HN 2.511 nan 8.150 nan 0.000 0.405 184 G N 0.713 109.554 108.800 0.067 0.000 2.497 184 G HA2 0.458 4.418 3.960 0.001 0.000 0.686 184 G HA3 0.458 4.418 3.960 0.001 0.000 0.686 184 G C -1.011 173.914 174.900 0.042 0.000 1.288 184 G CA 0.115 45.249 45.100 0.056 0.000 0.899 184 G HN 2.401 nan 8.290 nan 0.000 0.608 185 N N -2.765 115.947 118.700 0.020 0.000 3.418 185 N HA 0.670 5.410 4.740 0.001 0.000 0.316 185 N C 1.242 176.756 175.510 0.007 0.000 1.601 185 N CA 0.474 53.532 53.050 0.013 0.000 0.805 185 N CB 0.457 38.943 38.487 -0.001 0.000 1.873 185 N HN 1.341 nan 8.380 nan 0.000 0.615 186 S N -1.820 113.881 115.700 0.000 0.000 2.547 186 S HA -0.067 4.404 4.470 0.001 0.000 0.235 186 S C 0.636 175.234 174.600 -0.004 0.000 0.980 186 S CA 0.829 59.028 58.200 -0.002 0.000 0.941 186 S CB -0.567 62.630 63.200 -0.005 0.000 0.763 186 S HN 0.608 nan 8.310 nan 0.000 0.532 187 Q N 0.067 119.863 119.800 -0.006 0.000 2.280 187 Q HA 0.287 4.628 4.340 0.001 0.000 0.244 187 Q C -0.183 175.810 176.000 -0.012 0.000 0.847 187 Q CA -0.016 55.782 55.803 -0.008 0.000 0.945 187 Q CB 0.746 29.479 28.738 -0.009 0.000 1.115 187 Q HN 0.450 nan 8.270 nan 0.000 0.513 188 R N 0.940 121.429 120.500 -0.017 0.000 2.502 188 R HA 0.569 4.909 4.340 0.001 0.000 0.300 188 R C -1.433 174.861 176.300 -0.009 0.000 0.984 188 R CA -0.456 55.629 56.100 -0.025 0.000 0.882 188 R CB 1.843 32.107 30.300 -0.059 0.000 1.180 188 R HN -0.113 nan 8.270 nan 0.000 0.444 189 D N 0.641 121.039 120.400 -0.004 0.000 2.764 189 D HA 0.113 4.754 4.640 0.001 0.000 0.293 189 D C -0.854 175.444 176.300 -0.002 0.000 1.287 189 D CA -0.241 53.768 54.000 0.014 0.000 0.768 189 D CB 1.764 42.567 40.800 0.004 0.000 1.288 189 D HN 0.428 nan 8.370 nan 0.000 0.426 190 S N -0.356 115.338 115.700 -0.009 0.000 2.681 190 S HA 0.788 5.258 4.470 0.001 0.000 0.270 190 S C -0.033 174.517 174.600 -0.084 0.000 1.209 190 S CA -0.400 57.775 58.200 -0.041 0.000 0.988 190 S CB 1.405 64.570 63.200 -0.059 0.000 1.006 190 S HN 0.725 nan 8.310 nan 0.000 0.558 191 c N -0.122 118.432 118.600 -0.076 0.000 3.336 191 c HA 0.563 5.134 4.570 0.001 0.000 0.339 191 c C -0.728 173.325 174.090 -0.063 0.000 1.468 191 c CA -0.857 55.415 56.329 -0.094 0.000 1.287 191 c CB 1.117 43.595 42.510 -0.053 0.000 1.682 191 c HN 1.169 nan 8.230 nan 0.000 0.451 192 K N 0.894 121.256 120.400 -0.064 0.000 2.441 192 K HA 0.295 4.615 4.320 0.001 0.000 0.273 192 K C 1.030 177.671 176.600 0.069 0.000 1.090 192 K CA 1.853 58.133 56.287 -0.012 0.000 1.158 192 K CB -0.487 32.011 32.500 -0.003 0.000 0.847 192 K HN 1.481 nan 8.250 nan 0.000 0.483 193 G N 3.779 112.644 108.800 0.109 0.000 2.253 193 G HA2 -0.183 3.777 3.960 0.001 0.000 0.209 193 G HA3 -0.183 3.777 3.960 0.001 0.000 0.209 193 G C 0.454 175.505 174.900 0.251 0.000 0.997 193 G CA 0.158 45.392 45.100 0.224 0.000 0.640 193 G HN 0.725 nan 8.290 nan 0.000 0.496 194 D N 0.939 121.409 120.400 0.116 0.000 2.333 194 D HA 0.194 4.835 4.640 0.001 0.000 0.208 194 D C 1.419 177.741 176.300 0.037 0.000 0.984 194 D CA 0.700 54.744 54.000 0.073 0.000 0.873 194 D CB 0.133 40.935 40.800 0.004 0.000 0.935 194 D HN 0.316 nan 8.370 nan 0.000 0.521 195 S N -0.692 115.031 115.700 0.038 0.000 2.599 195 S HA 0.213 4.684 4.470 0.001 0.000 0.303 195 S C 1.524 176.092 174.600 -0.052 0.000 1.267 195 S CA 1.066 59.295 58.200 0.050 0.000 1.055 195 S CB 0.578 63.917 63.200 0.232 0.000 0.790 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.528 111.276 108.800 -0.086 0.000 2.253 196 G HA2 -0.206 3.755 3.960 0.001 0.000 0.251 196 G HA3 -0.206 3.755 3.960 0.001 0.000 0.251 196 G C 0.467 175.338 174.900 -0.049 0.000 0.998 196 G CA 0.181 45.201 45.100 -0.133 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.704 109.498 108.800 -0.010 0.000 2.621 197 G HA2 0.641 4.601 3.960 0.001 0.000 0.271 197 G HA3 0.641 4.601 3.960 0.001 0.000 0.271 197 G C -2.113 172.814 174.900 0.045 0.000 1.236 197 G CA -0.316 44.798 45.100 0.022 0.000 0.958 197 G HN 0.374 nan 8.290 nan 0.000 0.512 198 P HA 0.324 nan 4.420 nan 0.000 0.286 198 P C -1.134 176.166 177.300 -0.001 0.000 1.261 198 P CA -0.585 62.532 63.100 0.027 0.000 0.821 198 P CB 2.033 33.752 31.700 0.031 0.000 1.013 199 L N 4.837 126.040 121.223 -0.034 0.000 2.294 199 L HA 0.441 4.781 4.340 0.001 0.000 0.283 199 L C -0.742 176.022 176.870 -0.176 0.000 1.015 199 L CA -0.772 53.968 54.840 -0.167 0.000 0.831 199 L CB 1.049 42.836 42.059 -0.454 0.000 1.217 199 L HN 0.218 nan 8.230 nan 0.000 0.420 200 V N 2.003 121.863 119.914 -0.089 0.000 2.555 200 V HA 0.770 4.891 4.120 0.001 0.000 0.302 200 V C -0.346 175.954 176.094 0.344 0.000 1.038 200 V CA -0.615 61.723 62.300 0.063 0.000 0.887 200 V CB 1.149 33.034 31.823 0.104 0.000 0.991 200 V HN 0.844 nan 8.190 nan 0.000 0.434 201 c N 3.452 122.288 118.600 0.394 0.000 2.561 201 c HA 0.649 5.220 4.570 0.001 0.000 0.319 201 c C 0.031 174.396 174.090 0.458 0.000 1.198 201 c CA -0.818 55.800 56.329 0.483 0.000 1.665 201 c CB 1.425 44.121 42.510 0.311 0.000 2.258 201 c HN 1.058 nan 8.230 nan 0.000 0.493 202 K N 1.602 122.079 120.400 0.129 0.000 2.262 202 K HA 0.593 4.914 4.320 0.001 0.000 0.282 202 K C -1.235 175.320 176.600 -0.074 0.000 1.066 202 K CA -0.078 56.013 56.287 -0.327 0.000 0.901 202 K CB 0.515 32.548 32.500 -0.779 0.000 1.089 202 K HN 0.575 nan 8.250 nan 0.000 0.476 203 V N 5.704 125.591 119.914 -0.044 0.000 2.376 203 V HA 0.170 4.290 4.120 0.001 0.000 0.287 203 V C -0.459 175.606 176.094 -0.048 0.000 1.015 203 V CA -1.082 61.212 62.300 -0.010 0.000 0.834 203 V CB 1.284 33.127 31.823 0.033 0.000 1.001 203 V HN 0.995 nan 8.190 nan 0.000 0.428 204 N N 4.236 122.905 118.700 -0.053 0.000 2.705 204 N HA -0.220 4.521 4.740 0.001 0.000 0.255 204 N C 1.243 176.712 175.510 -0.068 0.000 1.008 204 N CA 1.305 54.325 53.050 -0.051 0.000 0.742 204 N CB -0.771 37.695 38.487 -0.034 0.000 0.906 204 N HN 1.529 nan 8.380 nan 0.000 0.541 205 G N -1.722 107.010 108.800 -0.115 0.000 2.168 205 G HA2 -0.330 3.631 3.960 0.001 0.000 0.263 205 G HA3 -0.330 3.631 3.960 0.001 0.000 0.263 205 G C 0.119 174.922 174.900 -0.162 0.000 0.977 205 G CA 0.988 46.003 45.100 -0.142 0.000 0.659 205 G HN 0.579 nan 8.290 nan 0.000 0.533 206 T N -0.241 114.224 114.554 -0.149 0.000 2.848 206 T HA 0.477 4.828 4.350 0.001 0.000 0.285 206 T C -0.370 174.306 174.700 -0.040 0.000 0.995 206 T CA -0.501 61.561 62.100 -0.064 0.000 0.970 206 T CB 1.137 70.020 68.868 0.024 0.000 0.976 206 T HN 0.313 nan 8.240 nan 0.000 0.441 207 W N 3.519 124.908 121.300 0.148 0.000 2.304 207 W HA 0.545 5.206 4.660 0.001 0.000 0.313 207 W C -0.258 176.273 176.519 0.021 0.000 1.323 207 W CA -0.746 56.685 57.345 0.143 0.000 1.223 207 W CB 0.387 30.000 29.460 0.255 0.000 1.237 207 W HN 0.290 nan 8.180 nan 0.000 0.535 208 L N 2.813 124.233 121.223 0.328 0.000 2.362 208 L HA 0.340 4.681 4.340 0.001 0.000 0.271 208 L C -0.064 176.860 176.870 0.090 0.000 1.002 208 L CA -1.265 53.694 54.840 0.198 0.000 0.818 208 L CB 1.899 44.158 42.059 0.335 0.000 1.298 208 L HN 0.331 nan 8.230 nan 0.000 0.420 209 Q N 1.404 121.183 119.800 -0.036 0.000 2.344 209 Q HA 0.325 4.666 4.340 0.001 0.000 0.253 209 Q C 0.443 176.366 176.000 -0.128 0.000 1.050 209 Q CA -0.041 55.690 55.803 -0.121 0.000 0.912 209 Q CB 1.577 30.228 28.738 -0.145 0.000 1.258 209 Q HN 0.840 nan 8.270 nan 0.000 0.443 210 A N 3.442 126.021 122.820 -0.401 0.000 2.030 210 A HA 0.351 4.672 4.320 0.001 0.000 0.215 210 A C 0.743 178.144 177.584 -0.304 0.000 1.164 210 A CA 0.988 52.579 52.037 -0.745 0.000 0.697 210 A CB 0.320 18.253 19.000 -1.779 0.000 0.827 210 A HN 0.742 nan 8.150 nan 0.000 0.457 211 G N -2.196 106.487 108.800 -0.194 0.000 2.660 211 G HA2 0.498 4.458 3.960 0.001 0.000 0.290 211 G HA3 0.498 4.458 3.960 0.001 0.000 0.290 211 G C -1.714 173.258 174.900 0.121 0.000 1.432 211 G CA -0.294 44.807 45.100 0.002 0.000 0.807 211 G HN 0.304 nan 8.290 nan 0.000 0.485 212 V N 0.405 120.435 119.914 0.194 0.000 2.495 212 V HA 0.389 4.509 4.120 0.001 0.000 0.298 212 V C 0.271 176.450 176.094 0.140 0.000 1.031 212 V CA -0.750 61.634 62.300 0.140 0.000 0.871 212 V CB 1.789 33.647 31.823 0.057 0.000 0.988 212 V HN 0.625 nan 8.190 nan 0.000 0.432 213 V N 4.067 124.012 119.914 0.051 0.000 2.409 213 V HA 0.043 4.164 4.120 0.001 0.000 0.270 213 V C 1.261 177.329 176.094 -0.043 0.000 1.019 213 V CA 1.104 63.287 62.300 -0.195 0.000 1.066 213 V CB 0.510 32.243 31.823 -0.150 0.000 1.021 213 V HN 1.082 nan 8.190 nan 0.000 0.476 214 S N 5.116 120.785 115.700 -0.052 0.000 2.438 214 S HA 0.055 4.526 4.470 0.001 0.000 0.220 214 S C 0.551 175.228 174.600 0.128 0.000 1.045 214 S CA -0.336 57.949 58.200 0.141 0.000 0.940 214 S CB 0.130 63.382 63.200 0.087 0.000 0.863 214 S HN 0.799 nan 8.310 nan 0.000 0.539 215 W N 2.717 123.905 121.300 -0.187 0.000 2.416 215 W HA 0.439 5.100 4.660 0.001 0.000 0.318 215 W C 0.847 177.271 176.519 -0.157 0.000 1.150 215 W CA -0.557 56.685 57.345 -0.171 0.000 1.392 215 W CB 0.725 30.108 29.460 -0.129 0.000 1.311 215 W HN 0.460 nan 8.180 nan 0.000 0.436 216 G N 3.455 111.966 108.800 -0.482 0.000 2.670 216 G HA2 -0.148 3.813 3.960 0.001 0.000 0.219 216 G HA3 -0.148 3.813 3.960 0.001 0.000 0.219 216 G C 0.438 174.900 174.900 -0.729 0.000 1.342 216 G CA 0.076 44.873 45.100 -0.505 0.000 0.902 216 G HN 0.482 nan 8.290 nan 0.000 0.553 220 c N 0.641 119.142 118.600 -0.166 0.000 3.915 220 c HA -0.045 4.526 4.570 0.001 0.000 0.291 220 c C 0.566 174.631 174.090 -0.042 0.000 1.566 220 c CA 2.028 58.301 56.329 -0.093 0.000 2.131 220 c CB -2.335 40.124 42.510 -0.086 0.000 1.343 220 c HN 1.027 nan 8.230 nan 0.000 0.755 221 Q N -1.740 118.064 119.800 0.006 0.000 2.616 221 Q HA 0.342 4.683 4.340 0.001 0.000 0.254 221 Q C -3.141 172.851 176.000 -0.013 0.000 0.975 221 Q CA -1.014 54.791 55.803 0.003 0.000 0.976 221 Q CB 1.122 29.871 28.738 0.019 0.000 1.594 221 Q HN 0.080 nan 8.270 nan 0.000 0.425 222 P HA 0.073 nan 4.420 nan 0.000 0.264 222 P C -0.770 176.489 177.300 -0.068 0.000 1.183 222 P CA 0.510 63.591 63.100 -0.032 0.000 0.763 222 P CB 0.340 32.025 31.700 -0.025 0.000 0.807 223 N N 1.220 119.875 118.700 -0.075 0.000 2.708 223 N HA -0.198 4.543 4.740 0.001 0.000 0.251 223 N C -0.491 174.839 175.510 -0.300 0.000 1.123 223 N CA 0.985 53.955 53.050 -0.132 0.000 0.739 223 N CB -0.929 37.486 38.487 -0.119 0.000 1.113 223 N HN 0.489 nan 8.380 nan 0.000 0.561 224 R N -0.950 119.402 120.500 -0.247 0.000 2.644 224 R HA 0.308 4.649 4.340 0.001 0.000 0.271 224 R C -2.609 173.716 176.300 0.041 0.000 1.687 224 R CA -1.302 54.562 56.100 -0.395 0.000 1.655 224 R CB 1.010 31.178 30.300 -0.220 0.000 1.285 224 R HN 0.083 nan 8.270 nan 0.000 0.643 225 P HA 0.015 nan 4.420 nan 0.000 0.270 225 P C 0.669 178.187 177.300 0.362 0.000 1.223 225 P CA 0.030 63.270 63.100 0.233 0.000 0.785 225 P CB 0.672 32.508 31.700 0.227 0.000 0.923 226 G N 1.344 110.314 108.800 0.283 0.000 2.491 226 G HA2 0.353 4.314 3.960 0.001 0.000 0.238 226 G HA3 0.353 4.314 3.960 0.001 0.000 0.238 226 G C -0.452 174.614 174.900 0.277 0.000 1.277 226 G CA -0.401 44.842 45.100 0.237 0.000 0.851 226 G HN 0.395 nan 8.290 nan 0.000 0.573 227 I N 0.971 121.635 120.570 0.157 0.000 2.404 227 I HA 0.365 4.536 4.170 0.001 0.000 0.293 227 I C -0.934 175.132 176.117 -0.084 0.000 0.992 227 I CA -0.686 60.686 61.300 0.121 0.000 1.149 227 I CB 1.741 39.763 38.000 0.035 0.000 1.315 227 I HN 0.343 nan 8.210 nan 0.000 0.446 228 Y N 2.459 122.791 120.300 0.052 0.000 2.524 228 Y HA 0.394 4.944 4.550 0.001 0.000 0.344 228 Y C 0.425 176.338 175.900 0.023 0.000 1.012 228 Y CA -0.981 57.141 58.100 0.037 0.000 1.068 228 Y CB 1.920 40.384 38.460 0.006 0.000 1.249 228 Y HN 0.370 nan 8.280 nan 0.000 0.468 229 T N 2.669 117.320 114.554 0.162 0.000 2.851 229 T HA 0.202 4.552 4.350 0.001 0.000 0.298 229 T C 0.096 174.894 174.700 0.163 0.000 0.977 229 T CA -0.588 61.586 62.100 0.124 0.000 1.126 229 T CB 0.155 69.067 68.868 0.072 0.000 0.916 229 T HN 0.396 nan 8.240 nan 0.000 0.529 230 R N 3.515 124.108 120.500 0.154 0.000 2.291 230 R HA 0.191 4.532 4.340 0.001 0.000 0.333 230 R C 1.026 177.462 176.300 0.225 0.000 1.082 230 R CA -0.253 55.941 56.100 0.157 0.000 0.948 230 R CB -0.031 30.347 30.300 0.129 0.000 1.009 230 R HN 0.518 nan 8.270 nan 0.000 0.460 231 V N 3.309 123.339 119.914 0.193 0.000 2.392 231 V HA -0.294 3.827 4.120 0.001 0.000 0.249 231 V C 2.363 178.589 176.094 0.220 0.000 1.059 231 V CA 2.413 64.846 62.300 0.221 0.000 1.051 231 V CB -0.694 31.219 31.823 0.150 0.000 0.658 231 V HN 0.968 nan 8.190 nan 0.000 0.455 232 T N -2.020 112.655 114.554 0.203 0.000 2.803 232 T HA -0.338 4.013 4.350 0.001 0.000 0.269 232 T C 1.825 176.568 174.700 0.072 0.000 1.052 232 T CA 1.999 64.183 62.100 0.141 0.000 1.136 232 T CB -0.691 68.263 68.868 0.144 0.000 0.864 232 T HN 0.498 nan 8.240 nan 0.000 0.467 233 Y N 1.254 121.507 120.300 -0.078 0.000 2.333 233 Y HA -0.001 4.550 4.550 0.001 0.000 0.290 233 Y C 1.033 176.633 175.900 -0.501 0.000 1.144 233 Y CA 0.636 58.546 58.100 -0.317 0.000 1.228 233 Y CB -0.154 38.028 38.460 -0.464 0.000 0.985 233 Y HN 0.294 nan 8.280 nan 0.000 0.542 234 Y N -1.058 119.385 120.300 0.237 0.000 2.636 234 Y HA 0.179 4.730 4.550 0.001 0.000 0.260 234 Y C 1.449 177.461 175.900 0.186 0.000 1.177 234 Y CA -0.441 57.804 58.100 0.242 0.000 1.209 234 Y CB -0.268 38.342 38.460 0.251 0.000 1.166 234 Y HN 0.017 nan 8.280 nan 0.000 0.531 235 L N -0.445 120.837 121.223 0.098 0.000 2.042 235 L HA -0.247 4.094 4.340 0.001 0.000 0.210 235 L C 1.710 178.447 176.870 -0.221 0.000 1.076 235 L CA 1.449 56.189 54.840 -0.167 0.000 0.749 235 L CB -0.197 41.761 42.059 -0.168 0.000 0.893 235 L HN 0.197 nan 8.230 nan 0.000 0.432 236 D N -0.922 119.496 120.400 0.031 0.000 2.097 236 D HA -0.238 4.403 4.640 0.001 0.000 0.195 236 D C 1.675 178.121 176.300 0.244 0.000 0.989 236 D CA 1.156 55.239 54.000 0.139 0.000 0.827 236 D CB -0.282 40.600 40.800 0.136 0.000 0.966 236 D HN 0.402 nan 8.370 nan 0.000 0.456 237 W N 1.565 122.949 121.300 0.141 0.000 2.355 237 W HA -0.119 4.542 4.660 0.001 0.000 0.309 237 W C 2.144 178.776 176.519 0.189 0.000 1.206 237 W CA 1.258 58.718 57.345 0.192 0.000 1.284 237 W CB -0.452 29.206 29.460 0.330 0.000 1.145 237 W HN -0.125 nan 8.180 nan 0.000 0.502 238 I N -0.332 120.394 120.570 0.260 0.000 2.118 238 I HA -0.415 3.755 4.170 0.001 0.000 0.241 238 I C 2.208 178.256 176.117 -0.115 0.000 1.070 238 I CA 2.096 63.378 61.300 -0.030 0.000 1.327 238 I CB -1.092 36.927 38.000 0.032 0.000 1.034 238 I HN 0.084 nan 8.210 nan 0.000 0.405 239 H N -1.259 117.774 119.070 -0.062 0.000 2.543 239 H HA -0.173 4.384 4.556 0.001 0.000 0.286 239 H C 1.990 177.167 175.328 -0.252 0.000 1.037 239 H CA 0.453 56.419 56.048 -0.135 0.000 1.250 239 H CB -0.034 29.689 29.762 -0.065 0.000 1.373 239 H HN 0.369 nan 8.280 nan 0.000 0.580 240 H N -0.755 118.149 119.070 -0.276 0.000 2.529 240 H HA -0.082 4.475 4.556 0.001 0.000 0.277 240 H C 0.730 175.549 175.328 -0.848 0.000 0.999 240 H CA 1.220 56.933 56.048 -0.558 0.000 1.256 240 H CB 0.508 29.832 29.762 -0.730 0.000 1.402 240 H HN 0.462 nan 8.280 nan 0.000 0.566 241 Y N -1.299 118.766 120.300 -0.391 0.000 2.638 241 Y HA 0.146 4.696 4.550 0.001 0.000 0.275 241 Y C 0.850 176.224 175.900 -0.877 0.000 1.122 241 Y CA -0.078 57.664 58.100 -0.598 0.000 1.266 241 Y CB 0.739 38.698 38.460 -0.834 0.000 1.317 241 Y HN -0.219 nan 8.280 nan 0.000 0.501 242 V N 3.780 123.257 119.914 -0.729 0.000 2.406 242 V HA 0.284 4.405 4.120 0.001 0.000 0.272 242 V C -2.203 173.671 176.094 -0.367 0.000 1.043 242 V CA -2.133 59.667 62.300 -0.833 0.000 0.915 242 V CB 0.698 32.125 31.823 -0.660 0.000 0.988 242 V HN -0.032 nan 8.190 nan 0.000 0.466 243 P HA 0.190 nan 4.420 nan 0.000 0.269 243 P C -0.027 177.286 177.300 0.022 0.000 1.215 243 P CA -0.150 62.895 63.100 -0.092 0.000 0.780 243 P CB 0.415 32.118 31.700 0.006 0.000 0.898 244 K N 0.000 120.392 120.400 -0.014 0.000 2.780 244 K HA 0.000 4.321 4.320 0.001 0.000 0.191 244 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 244 K CB 0.000 32.541 32.500 0.068 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543