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 1t71_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNSIKFIFL GDVYGKAGRN IIKNNLAQLK SKYQADLVIV NAENTTHGKG DATA SEQUENCE LSLKHYEFLK EAGVNYITMG NHTWFQKLDL AVVINKKDLV RPLNLDTSFA DATA SEQUENCE FHNLGQGSLV FEFNKAKIRI TNLLGTSVPL PFKTTNPFKV LKELILKRDC DATA SEQUENCE DLHIVDFHAE TTSEKNAFCM AFDGYVTTIF GTHTHVPSAD LRITPKGSAY DATA SEQUENCE ITDVGMCGPG FGSVIGANPE QSIRLFCAGS REHFEVSKCG AQLNGVFFEV DATA SEQUENCE DVNTKKVIKT EAIRIVEDDP RYLKQDYFNL I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 M N 3.860 123.479 119.600 0.030 0.000 4.040 2 M HA -0.124 4.356 4.480 0.000 0.000 0.157 2 M C -0.912 175.415 176.300 0.044 0.000 1.531 2 M CA 0.508 55.830 55.300 0.036 0.000 1.095 2 M CB -1.204 31.420 32.600 0.039 0.000 1.346 2 M HN 0.488 nan 8.290 nan 0.000 0.198 3 N N 3.234 121.961 118.700 0.044 0.000 2.498 3 N HA 0.745 5.486 4.740 0.000 0.000 0.287 3 N C -0.731 174.820 175.510 0.067 0.000 1.097 3 N CA 0.006 53.088 53.050 0.053 0.000 0.973 3 N CB 1.674 40.187 38.487 0.045 0.000 1.153 3 N HN 1.048 nan 8.380 nan 0.000 0.472 4 S N 1.034 116.781 115.700 0.078 0.000 2.704 4 S HA 0.716 5.186 4.470 0.000 0.000 0.296 4 S C -0.373 174.274 174.600 0.078 0.000 1.138 4 S CA -0.942 57.310 58.200 0.087 0.000 0.875 4 S CB 1.136 64.390 63.200 0.091 0.000 1.151 4 S HN 0.540 nan 8.310 nan 0.000 0.500 5 I N 0.804 121.404 120.570 0.049 0.000 2.436 5 I HA 0.416 4.586 4.170 0.000 0.000 0.289 5 I C -0.622 175.338 176.117 -0.262 0.000 1.010 5 I CA -0.650 60.568 61.300 -0.137 0.000 1.098 5 I CB 2.031 39.903 38.000 -0.212 0.000 1.266 5 I HN 0.544 nan 8.210 nan 0.000 0.434 6 K N 6.164 126.363 120.400 -0.335 0.000 2.240 6 K HA 0.600 4.920 4.320 0.000 0.000 0.271 6 K C -1.258 175.053 176.600 -0.481 0.000 1.018 6 K CA -0.346 55.802 56.287 -0.231 0.000 0.874 6 K CB 1.242 33.821 32.500 0.131 0.000 1.098 6 K HN 0.250 nan 8.250 nan 0.000 0.458 7 F N 2.186 121.764 119.950 -0.620 0.000 2.575 7 F HA 0.576 5.103 4.527 0.000 0.000 0.330 7 F C 0.182 175.771 175.800 -0.353 0.000 1.056 7 F CA -1.068 56.580 58.000 -0.587 0.000 0.964 7 F CB 1.177 39.523 39.000 -1.091 0.000 1.258 7 F HN 0.186 nan 8.300 nan 0.000 0.484 8 I N 1.794 122.452 120.570 0.147 0.000 2.512 8 I HA 0.249 4.419 4.170 0.000 0.000 0.287 8 I C -1.673 174.616 176.117 0.286 0.000 1.069 8 I CA -0.506 60.909 61.300 0.192 0.000 1.056 8 I CB 2.058 40.143 38.000 0.141 0.000 1.229 8 I HN 0.402 nan 8.210 nan 0.000 0.429 9 F N 7.856 127.927 119.950 0.202 0.000 2.449 9 F HA 0.614 5.142 4.527 0.000 0.000 0.342 9 F C -1.239 174.593 175.800 0.052 0.000 1.127 9 F CA -0.526 57.587 58.000 0.188 0.000 0.975 9 F CB 0.981 40.158 39.000 0.295 0.000 1.146 9 F HN 0.156 nan 8.300 nan 0.000 0.444 10 L N 5.761 126.832 121.223 -0.254 0.000 2.325 10 L HA 0.618 4.958 4.340 0.000 0.000 0.278 10 L C 0.795 177.593 176.870 -0.119 0.000 1.023 10 L CA -1.037 53.743 54.840 -0.099 0.000 0.811 10 L CB 1.441 43.445 42.059 -0.092 0.000 1.249 10 L HN 0.752 nan 8.230 nan 0.000 0.431 11 G N 0.425 109.262 108.800 0.061 0.000 2.616 11 G HA2 0.144 4.104 3.960 0.000 0.000 0.268 11 G HA3 0.144 4.104 3.960 0.000 0.000 0.268 11 G C -0.645 174.279 174.900 0.041 0.000 1.213 11 G CA -0.577 44.596 45.100 0.121 0.000 0.926 11 G HN 0.699 nan 8.290 nan 0.000 0.523 12 D N -0.549 119.903 120.400 0.086 0.000 3.434 12 D HA 0.038 4.678 4.640 0.000 0.000 0.215 12 D C 0.506 176.797 176.300 -0.015 0.000 1.157 12 D CA 0.485 54.518 54.000 0.056 0.000 0.785 12 D CB 0.252 41.102 40.800 0.084 0.000 1.164 12 D HN 0.096 nan 8.370 nan 0.000 0.580 13 V N 3.715 123.626 119.914 -0.005 0.000 2.470 13 V HA 0.049 4.169 4.120 0.000 0.000 0.276 13 V C -0.244 175.857 176.094 0.011 0.000 1.040 13 V CA -0.112 62.179 62.300 -0.015 0.000 1.008 13 V CB 0.175 31.976 31.823 -0.037 0.000 0.990 13 V HN 0.416 nan 8.190 nan 0.000 0.477 14 Y N 4.770 124.995 120.300 -0.124 0.000 2.363 14 Y HA 0.612 5.162 4.550 0.000 0.000 0.325 14 Y C 0.568 176.403 175.900 -0.108 0.000 0.984 14 Y CA 0.220 58.256 58.100 -0.106 0.000 1.248 14 Y CB 1.008 39.386 38.460 -0.136 0.000 1.116 14 Y HN 0.986 nan 8.280 nan 0.000 0.470 15 G N 4.757 113.496 108.800 -0.101 0.000 2.692 15 G HA2 -0.367 3.593 3.960 0.000 0.000 0.248 15 G HA3 -0.367 3.593 3.960 0.000 0.000 0.248 15 G C 0.836 175.626 174.900 -0.185 0.000 1.340 15 G CA 0.287 45.317 45.100 -0.117 0.000 0.896 15 G HN 0.853 nan 8.290 nan 0.000 0.570 16 K N -0.176 120.113 120.400 -0.187 0.000 2.097 16 K HA 0.092 4.412 4.320 0.000 0.000 0.206 16 K C 2.990 179.510 176.600 -0.133 0.000 1.049 16 K CA 2.119 58.276 56.287 -0.218 0.000 0.933 16 K CB -0.491 31.915 32.500 -0.156 0.000 0.717 16 K HN 0.928 nan 8.250 nan 0.000 0.442 17 A N 0.736 123.523 122.820 -0.054 0.000 1.902 17 A HA -0.089 4.231 4.320 0.000 0.000 0.217 17 A C 2.336 179.903 177.584 -0.029 0.000 1.181 17 A CA 1.946 53.967 52.037 -0.027 0.000 0.623 17 A CB -1.165 17.832 19.000 -0.004 0.000 0.818 17 A HN 0.546 nan 8.150 nan 0.000 0.443 18 G N -1.010 107.775 108.800 -0.025 0.000 2.402 18 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 18 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 18 G C 1.767 176.644 174.900 -0.039 0.000 1.162 18 G CA 0.852 45.938 45.100 -0.024 0.000 0.777 18 G HN 0.514 nan 8.290 nan 0.000 0.539 19 R N 0.236 120.665 120.500 -0.118 0.000 2.083 19 R HA -0.079 4.262 4.340 0.000 0.000 0.237 19 R C 2.497 178.818 176.300 0.035 0.000 1.137 19 R CA 1.740 57.754 56.100 -0.144 0.000 0.951 19 R CB -0.392 29.561 30.300 -0.579 0.000 0.851 19 R HN 0.468 nan 8.270 nan 0.000 0.434 20 N N 0.087 118.776 118.700 -0.018 0.000 2.142 20 N HA -0.139 4.601 4.740 0.000 0.000 0.186 20 N C 1.883 177.431 175.510 0.064 0.000 1.023 20 N CA 0.891 53.977 53.050 0.061 0.000 0.852 20 N CB -0.055 38.439 38.487 0.013 0.000 0.998 20 N HN 0.196 nan 8.380 nan 0.000 0.424 21 I N 0.888 121.477 120.570 0.033 0.000 2.614 21 I HA -0.150 4.020 4.170 0.000 0.000 0.258 21 I C 1.613 177.752 176.117 0.036 0.000 1.189 21 I CA 0.876 62.193 61.300 0.028 0.000 1.462 21 I CB 0.136 38.144 38.000 0.013 0.000 1.092 21 I HN 0.173 nan 8.210 nan 0.000 0.442 22 I N 0.466 121.066 120.570 0.051 0.000 2.333 22 I HA -0.225 3.945 4.170 0.000 0.000 0.246 22 I C 2.394 178.538 176.117 0.045 0.000 1.106 22 I CA 0.732 62.060 61.300 0.047 0.000 1.411 22 I CB -0.286 37.747 38.000 0.055 0.000 1.082 22 I HN 0.119 nan 8.210 nan 0.000 0.420 23 K N 1.758 122.211 120.400 0.088 0.000 2.097 23 K HA -0.126 4.194 4.320 0.000 0.000 0.206 23 K C 1.389 177.994 176.600 0.008 0.000 1.049 23 K CA 1.693 57.996 56.287 0.027 0.000 0.933 23 K CB -0.426 32.138 32.500 0.106 0.000 0.717 23 K HN 0.360 nan 8.250 nan 0.000 0.442 24 N N -0.182 118.537 118.700 0.031 0.000 2.521 24 N HA 0.014 4.754 4.740 0.000 0.000 0.188 24 N C 0.341 175.856 175.510 0.009 0.000 1.146 24 N CA 0.251 53.311 53.050 0.016 0.000 0.893 24 N CB 0.181 38.682 38.487 0.023 0.000 0.975 24 N HN 0.240 nan 8.380 nan 0.000 0.451 25 N N -0.346 118.360 118.700 0.010 0.000 2.104 25 N HA 0.026 4.766 4.740 0.000 0.000 0.227 25 N C 1.187 176.706 175.510 0.015 0.000 1.321 25 N CA -0.171 52.886 53.050 0.012 0.000 0.877 25 N CB 0.484 38.984 38.487 0.021 0.000 1.117 25 N HN 0.070 nan 8.380 nan 0.000 0.486 26 L N 2.230 123.458 121.223 0.008 0.000 2.042 26 L HA -0.078 4.262 4.340 0.000 0.000 0.210 26 L C 2.220 179.095 176.870 0.008 0.000 1.076 26 L CA 1.843 56.688 54.840 0.009 0.000 0.749 26 L CB -0.913 41.138 42.059 -0.014 0.000 0.893 26 L HN 0.040 nan 8.230 nan 0.000 0.432 27 A N -0.404 122.409 122.820 -0.010 0.000 1.865 27 A HA -0.282 4.038 4.320 0.000 0.000 0.217 27 A C 2.056 179.637 177.584 -0.005 0.000 1.191 27 A CA 1.846 53.875 52.037 -0.013 0.000 0.623 27 A CB -0.557 18.428 19.000 -0.025 0.000 0.826 27 A HN 0.645 nan 8.150 nan 0.000 0.444 28 Q N -0.360 119.436 119.800 -0.007 0.000 2.061 28 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 28 Q C 2.132 178.125 176.000 -0.012 0.000 0.984 28 Q CA 1.664 57.457 55.803 -0.016 0.000 0.846 28 Q CB -0.417 28.311 28.738 -0.017 0.000 0.902 28 Q HN 0.676 nan 8.270 nan 0.000 0.421 29 L N 0.624 121.864 121.223 0.029 0.000 2.027 29 L HA -0.190 4.150 4.340 0.000 0.000 0.206 29 L C 2.579 179.533 176.870 0.140 0.000 1.074 29 L CA 1.223 56.122 54.840 0.099 0.000 0.745 29 L CB -0.415 41.736 42.059 0.153 0.000 0.898 29 L HN 0.172 nan 8.230 nan 0.000 0.433 30 K N -0.398 120.058 120.400 0.094 0.000 2.103 30 K HA -0.222 4.098 4.320 0.000 0.000 0.207 30 K C 2.405 179.041 176.600 0.060 0.000 1.048 30 K CA 1.708 58.049 56.287 0.090 0.000 0.930 30 K CB -0.058 32.468 32.500 0.043 0.000 0.716 30 K HN 0.149 nan 8.250 nan 0.000 0.444 31 S N 0.667 116.376 115.700 0.014 0.000 2.357 31 S HA -0.154 4.316 4.470 0.000 0.000 0.221 31 S C 1.961 176.523 174.600 -0.064 0.000 1.031 31 S CA 1.502 59.691 58.200 -0.018 0.000 0.982 31 S CB -0.237 62.945 63.200 -0.031 0.000 0.853 31 S HN 0.393 nan 8.310 nan 0.000 0.458 32 K N -0.768 119.556 120.400 -0.127 0.000 2.113 32 K HA -0.149 4.171 4.320 0.000 0.000 0.208 32 K C 1.250 177.598 176.600 -0.420 0.000 1.047 32 K CA 1.814 57.921 56.287 -0.300 0.000 0.928 32 K CB -0.287 31.951 32.500 -0.437 0.000 0.716 32 K HN 0.596 nan 8.250 nan 0.000 0.446 33 Y N 0.337 120.534 120.300 -0.171 0.000 2.457 33 Y HA 0.145 4.695 4.550 0.000 0.000 0.263 33 Y C 0.119 175.960 175.900 -0.099 0.000 1.164 33 Y CA -0.414 57.505 58.100 -0.302 0.000 1.274 33 Y CB 0.746 38.924 38.460 -0.470 0.000 1.097 33 Y HN 0.055 nan 8.280 nan 0.000 0.523 34 Q N -0.443 119.400 119.800 0.071 0.000 2.475 34 Q HA -0.193 4.147 4.340 0.000 0.000 0.280 34 Q C 0.192 176.265 176.000 0.121 0.000 1.234 34 Q CA 0.765 56.613 55.803 0.076 0.000 0.873 34 Q CB -1.659 27.117 28.738 0.064 0.000 1.256 34 Q HN 0.494 nan 8.270 nan 0.000 0.475 35 A N 0.167 123.076 122.820 0.149 0.000 2.483 35 A HA 0.138 4.458 4.320 0.000 0.000 0.238 35 A C 1.067 178.653 177.584 0.004 0.000 1.070 35 A CA 0.480 52.584 52.037 0.112 0.000 0.770 35 A CB 0.309 19.389 19.000 0.135 0.000 1.008 35 A HN 0.237 nan 8.150 nan 0.000 0.497 36 D N 0.417 120.739 120.400 -0.131 0.000 2.379 36 D HA 0.215 4.855 4.640 0.000 0.000 0.218 36 D C 0.026 176.166 176.300 -0.266 0.000 1.006 36 D CA 0.956 54.849 54.000 -0.179 0.000 0.893 36 D CB 0.243 40.841 40.800 -0.337 0.000 1.019 36 D HN 0.462 nan 8.370 nan 0.000 0.503 37 L N 0.543 121.571 121.223 -0.325 0.000 2.434 37 L HA 0.447 4.787 4.340 0.000 0.000 0.260 37 L C -1.044 175.830 176.870 0.007 0.000 0.983 37 L CA -0.868 53.872 54.840 -0.166 0.000 0.820 37 L CB 3.355 45.283 42.059 -0.218 0.000 1.361 37 L HN -0.375 nan 8.230 nan 0.000 0.410 38 V N 3.351 123.302 119.914 0.062 0.000 2.444 38 V HA 0.541 4.662 4.120 0.000 0.000 0.294 38 V C -0.331 175.822 176.094 0.098 0.000 1.022 38 V CA -0.300 62.044 62.300 0.073 0.000 0.850 38 V CB 1.988 33.816 31.823 0.008 0.000 0.992 38 V HN 0.476 nan 8.190 nan 0.000 0.426 39 I N 5.596 126.224 120.570 0.097 0.000 2.509 39 I HA 0.798 4.968 4.170 0.000 0.000 0.293 39 I C -0.601 175.315 176.117 -0.335 0.000 1.020 39 I CA -1.064 60.249 61.300 0.023 0.000 1.088 39 I CB 2.196 40.328 38.000 0.220 0.000 1.267 39 I HN 0.510 nan 8.210 nan 0.000 0.430 40 V N 2.147 121.864 119.914 -0.327 0.000 2.971 40 V HA 0.564 4.684 4.120 0.000 0.000 0.309 40 V C -1.165 174.760 176.094 -0.282 0.000 1.130 40 V CA -0.681 61.361 62.300 -0.429 0.000 0.964 40 V CB 2.059 33.756 31.823 -0.209 0.000 1.029 40 V HN 0.813 nan 8.190 nan 0.000 0.427 41 N N 2.755 121.315 118.700 -0.233 0.000 2.419 41 N HA 0.597 5.337 4.740 0.000 0.000 0.264 41 N C 0.172 175.668 175.510 -0.023 0.000 1.031 41 N CA 0.327 53.361 53.050 -0.026 0.000 0.951 41 N CB 2.004 40.572 38.487 0.135 0.000 1.101 41 N HN 1.168 nan 8.380 nan 0.000 0.488 42 A N 3.195 126.003 122.820 -0.020 0.000 2.594 42 A HA 0.093 4.413 4.320 0.000 0.000 0.287 42 A C 1.228 178.800 177.584 -0.019 0.000 1.227 42 A CA -0.279 51.748 52.037 -0.017 0.000 0.952 42 A CB -0.326 18.671 19.000 -0.006 0.000 1.161 42 A HN 0.844 nan 8.150 nan 0.000 0.524 43 E N 0.199 120.389 120.200 -0.018 0.000 2.331 43 E HA -0.147 4.203 4.350 0.000 0.000 0.199 43 E C 0.636 177.244 176.600 0.013 0.000 1.008 43 E CA 1.604 57.992 56.400 -0.022 0.000 0.843 43 E CB -0.158 29.510 29.700 -0.053 0.000 0.761 43 E HN 0.461 nan 8.360 nan 0.000 0.507 44 N N -0.169 118.521 118.700 -0.017 0.000 2.200 44 N HA 0.070 4.810 4.740 0.000 0.000 0.224 44 N C 0.399 175.768 175.510 -0.235 0.000 1.179 44 N CA 0.433 53.386 53.050 -0.163 0.000 0.877 44 N CB 0.768 39.150 38.487 -0.174 0.000 1.072 44 N HN 0.131 nan 8.380 nan 0.000 0.519 45 T N 0.495 114.975 114.554 -0.124 0.000 2.607 45 T HA -0.104 4.246 4.350 0.000 0.000 0.267 45 T C 0.861 175.448 174.700 -0.188 0.000 1.049 45 T CA 1.382 63.394 62.100 -0.147 0.000 1.162 45 T CB -0.257 68.566 68.868 -0.075 0.000 0.863 45 T HN 0.140 nan 8.240 nan 0.000 0.424 46 T N 1.193 115.732 114.554 -0.025 0.000 2.739 46 T HA 0.285 4.635 4.350 0.000 0.000 0.298 46 T C -0.215 174.514 174.700 0.047 0.000 0.929 46 T CA -0.294 61.855 62.100 0.081 0.000 1.014 46 T CB -0.093 68.943 68.868 0.281 0.000 0.914 46 T HN 0.514 nan 8.240 nan 0.000 0.509 47 H N 1.857 120.929 119.070 0.004 0.000 2.776 47 H HA -0.211 4.345 4.556 0.000 0.000 0.300 47 H C 1.477 176.767 175.328 -0.062 0.000 1.161 47 H CA 1.179 57.223 56.048 -0.007 0.000 1.147 47 H CB -1.520 28.280 29.762 0.063 0.000 1.366 47 H HN 1.152 nan 8.280 nan 0.000 0.397 48 G N -0.757 107.888 108.800 -0.259 0.000 2.179 48 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 48 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 48 G C 0.151 174.727 174.900 -0.541 0.000 0.977 48 G CA 0.535 45.224 45.100 -0.685 0.000 0.641 48 G HN 0.548 nan 8.290 nan 0.000 0.533 49 K N -0.343 119.867 120.400 -0.318 0.000 2.581 49 K HA 0.554 4.874 4.320 0.000 0.000 0.249 49 K C 0.458 177.048 176.600 -0.017 0.000 0.966 49 K CA -0.158 55.915 56.287 -0.357 0.000 0.811 49 K CB 2.015 33.997 32.500 -0.863 0.000 1.223 49 K HN 1.568 nan 8.250 nan 0.000 0.438 50 G N 1.448 110.269 108.800 0.035 0.000 2.741 50 G HA2 -0.168 3.792 3.960 0.000 0.000 0.222 50 G HA3 -0.168 3.792 3.960 0.000 0.000 0.222 50 G C -1.712 173.224 174.900 0.059 0.000 1.364 50 G CA -0.637 44.513 45.100 0.084 0.000 0.866 50 G HN 0.490 nan 8.290 nan 0.000 0.555 51 L N 0.424 121.680 121.223 0.054 0.000 2.439 51 L HA 0.722 5.062 4.340 0.000 0.000 0.270 51 L C 0.693 177.608 176.870 0.075 0.000 0.972 51 L CA 0.327 55.217 54.840 0.084 0.000 0.836 51 L CB 1.685 43.787 42.059 0.071 0.000 1.255 51 L HN 1.659 nan 8.230 nan 0.000 0.404 52 S N 4.358 120.110 115.700 0.086 0.000 2.632 52 S HA 0.282 4.752 4.470 0.000 0.000 0.267 52 S C 1.170 175.788 174.600 0.032 0.000 1.276 52 S CA -0.619 57.578 58.200 -0.005 0.000 0.998 52 S CB 0.907 64.011 63.200 -0.159 0.000 0.953 52 S HN 0.849 nan 8.310 nan 0.000 0.547 53 L N 0.800 122.023 121.223 0.000 0.000 2.046 53 L HA -0.109 4.231 4.340 0.000 0.000 0.208 53 L C 2.721 179.657 176.870 0.109 0.000 1.077 53 L CA 1.886 56.755 54.840 0.048 0.000 0.747 53 L CB -0.615 41.442 42.059 -0.002 0.000 0.896 53 L HN 0.993 nan 8.230 nan 0.000 0.432 54 K N -0.595 119.807 120.400 0.004 0.000 2.020 54 K HA -0.267 4.053 4.320 0.000 0.000 0.212 54 K C 1.874 178.548 176.600 0.122 0.000 1.050 54 K CA 2.146 58.435 56.287 0.004 0.000 0.929 54 K CB -0.304 32.109 32.500 -0.144 0.000 0.714 54 K HN 0.538 nan 8.250 nan 0.000 0.443 55 H N -1.992 117.129 119.070 0.085 0.000 2.462 55 H HA -0.132 4.424 4.556 0.000 0.000 0.292 55 H C 1.865 177.275 175.328 0.137 0.000 1.049 55 H CA 1.060 57.150 56.048 0.069 0.000 1.334 55 H CB 0.001 29.747 29.762 -0.028 0.000 1.404 55 H HN 0.343 nan 8.280 nan 0.000 0.544 56 Y N 1.968 122.354 120.300 0.144 0.000 2.200 56 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 56 Y C 2.085 178.033 175.900 0.080 0.000 1.137 56 Y CA 1.124 59.273 58.100 0.082 0.000 1.163 56 Y CB 0.123 38.599 38.460 0.027 0.000 0.988 56 Y HN 0.041 nan 8.280 nan 0.000 0.518 57 E N 0.031 120.298 120.200 0.110 0.000 2.106 57 E HA -0.198 4.152 4.350 0.000 0.000 0.192 57 E C 2.064 178.644 176.600 -0.033 0.000 0.984 57 E CA 1.132 57.523 56.400 -0.016 0.000 0.806 57 E CB -0.811 28.955 29.700 0.111 0.000 0.750 57 E HN 0.622 nan 8.360 nan 0.000 0.458 58 F N 1.553 121.477 119.950 -0.044 0.000 2.069 58 F HA -0.211 4.316 4.527 0.000 0.000 0.298 58 F C 2.172 177.910 175.800 -0.103 0.000 1.113 58 F CA 1.355 59.331 58.000 -0.040 0.000 1.214 58 F CB -0.231 38.784 39.000 0.025 0.000 0.978 58 F HN -0.077 nan 8.300 nan 0.000 0.474 59 L N 0.027 121.348 121.223 0.164 0.000 2.042 59 L HA -0.237 4.103 4.340 0.000 0.000 0.210 59 L C 2.462 179.203 176.870 -0.215 0.000 1.076 59 L CA 1.554 56.392 54.840 -0.003 0.000 0.749 59 L CB -0.685 41.364 42.059 -0.018 0.000 0.893 59 L HN 0.115 nan 8.230 nan 0.000 0.432 60 K N 0.864 121.066 120.400 -0.329 0.000 2.057 60 K HA -0.209 4.111 4.320 0.000 0.000 0.207 60 K C 1.882 178.324 176.600 -0.264 0.000 1.049 60 K CA 1.749 57.819 56.287 -0.361 0.000 0.931 60 K CB -0.070 32.134 32.500 -0.492 0.000 0.714 60 K HN 0.417 nan 8.250 nan 0.000 0.440 61 E N -0.645 119.396 120.200 -0.265 0.000 2.358 61 E HA 0.006 4.356 4.350 0.000 0.000 0.195 61 E C 1.406 177.831 176.600 -0.291 0.000 1.010 61 E CA 1.099 57.351 56.400 -0.247 0.000 0.856 61 E CB -0.364 29.196 29.700 -0.233 0.000 0.795 61 E HN 0.223 nan 8.360 nan 0.000 0.504 62 A N 0.381 122.984 122.820 -0.362 0.000 2.169 62 A HA 0.471 4.791 4.320 0.000 0.000 0.212 62 A C 1.906 179.375 177.584 -0.191 0.000 1.153 62 A CA 0.748 52.587 52.037 -0.330 0.000 0.756 62 A CB -0.378 18.395 19.000 -0.378 0.000 0.813 62 A HN 0.643 nan 8.150 nan 0.000 0.471 63 G N -2.235 106.461 108.800 -0.174 0.000 2.227 63 G HA2 -0.115 3.845 3.960 0.000 0.000 0.168 63 G HA3 -0.115 3.845 3.960 0.000 0.000 0.168 63 G C 0.074 174.901 174.900 -0.121 0.000 1.006 63 G CA -0.090 44.934 45.100 -0.126 0.000 0.684 63 G HN 0.598 nan 8.290 nan 0.000 0.489 64 V N 2.156 121.983 119.914 -0.145 0.000 2.572 64 V HA 0.242 4.362 4.120 0.000 0.000 0.291 64 V C 1.216 177.192 176.094 -0.197 0.000 1.039 64 V CA 0.255 62.470 62.300 -0.141 0.000 1.055 64 V CB 1.394 33.133 31.823 -0.140 0.000 0.969 64 V HN 0.345 nan 8.190 nan 0.000 0.482 65 N N 2.665 121.250 118.700 -0.191 0.000 2.436 65 N HA 0.092 4.832 4.740 0.000 0.000 0.178 65 N C -0.333 174.763 175.510 -0.691 0.000 1.026 65 N CA 0.882 53.693 53.050 -0.398 0.000 0.880 65 N CB 0.378 38.692 38.487 -0.288 0.000 1.061 65 N HN 0.639 nan 8.380 nan 0.000 0.434 66 Y N -0.202 120.051 120.300 -0.079 0.000 2.553 66 Y HA 0.575 5.125 4.550 0.000 0.000 0.347 66 Y C -0.426 175.457 175.900 -0.028 0.000 1.019 66 Y CA -0.740 57.330 58.100 -0.051 0.000 1.032 66 Y CB 2.143 40.582 38.460 -0.035 0.000 1.284 66 Y HN -0.263 nan 8.280 nan 0.000 0.466 67 I N 1.752 122.425 120.570 0.172 0.000 2.582 67 I HA 0.486 4.656 4.170 0.000 0.000 0.292 67 I C -0.687 175.495 176.117 0.108 0.000 1.066 67 I CA -0.679 60.677 61.300 0.092 0.000 1.053 67 I CB 2.491 40.541 38.000 0.084 0.000 1.241 67 I HN 0.712 nan 8.210 nan 0.000 0.421 68 T N 3.357 117.958 114.554 0.078 0.000 2.942 68 T HA 0.723 5.073 4.350 0.000 0.000 0.289 68 T C -0.199 174.513 174.700 0.020 0.000 1.044 68 T CA -0.793 61.366 62.100 0.097 0.000 1.023 68 T CB 2.347 71.341 68.868 0.209 0.000 1.123 68 T HN 0.322 nan 8.240 nan 0.000 0.512 69 M N 0.210 119.785 119.600 -0.041 0.000 2.463 69 M HA 0.811 5.291 4.480 0.000 0.000 0.255 69 M C 0.744 176.840 176.300 -0.340 0.000 1.010 69 M CA -0.533 54.667 55.300 -0.168 0.000 1.393 69 M CB 1.050 33.507 32.600 -0.240 0.000 1.467 69 M HN 1.047 nan 8.290 nan 0.000 0.750 70 G N 0.051 108.578 108.800 -0.454 0.000 2.696 70 G HA2 0.125 4.085 3.960 0.000 0.000 0.151 70 G HA3 0.125 4.085 3.960 0.000 0.000 0.151 70 G C -0.154 174.592 174.900 -0.257 0.000 1.197 70 G CA 0.123 44.806 45.100 -0.694 0.000 1.053 70 G HN 0.603 nan 8.290 nan 0.000 0.546 71 N N -0.117 118.518 118.700 -0.108 0.000 2.409 71 N HA -0.010 4.730 4.740 0.000 0.000 0.179 71 N C 0.864 176.399 175.510 0.041 0.000 1.032 71 N CA 1.120 54.200 53.050 0.051 0.000 0.898 71 N CB -0.126 38.313 38.487 -0.079 0.000 0.971 71 N HN 0.603 nan 8.380 nan 0.000 0.441 72 H N -0.393 118.727 119.070 0.082 0.000 2.507 72 H HA 0.257 4.813 4.556 0.000 0.000 0.294 72 H C 0.872 176.166 175.328 -0.056 0.000 1.064 72 H CA -0.138 55.964 56.048 0.090 0.000 1.138 72 H CB 0.523 30.290 29.762 0.009 0.000 1.515 72 H HN 0.128 nan 8.280 nan 0.000 0.547 73 T N -0.037 114.321 114.554 -0.326 0.000 2.737 73 T HA -0.207 4.143 4.350 0.000 0.000 0.269 73 T C 1.040 175.304 174.700 -0.727 0.000 1.040 73 T CA 1.151 62.751 62.100 -0.835 0.000 1.142 73 T CB -0.006 67.728 68.868 -1.889 0.000 0.861 73 T HN 0.637 nan 8.240 nan 0.000 0.456 74 W N -0.033 121.320 121.300 0.087 0.000 3.223 74 W HA 0.381 5.041 4.660 0.000 0.000 0.389 74 W C 1.157 177.712 176.519 0.059 0.000 1.118 74 W CA -1.158 56.156 57.345 -0.053 0.000 1.902 74 W CB -0.829 28.517 29.460 -0.191 0.000 1.094 74 W HN 0.214 nan 8.180 nan 0.000 0.666 75 F N 1.954 122.004 119.950 0.166 0.000 2.206 75 F HA -0.053 4.474 4.527 0.000 0.000 0.298 75 F C 1.638 177.491 175.800 0.088 0.000 1.090 75 F CA 1.375 59.467 58.000 0.154 0.000 1.323 75 F CB 0.281 39.360 39.000 0.131 0.000 1.028 75 F HN -0.333 nan 8.300 nan 0.000 0.492 76 Q N 2.327 122.189 119.800 0.103 0.000 2.837 76 Q HA 0.017 4.357 4.340 0.000 0.000 0.235 76 Q C 1.145 177.113 176.000 -0.053 0.000 1.348 76 Q CA -0.054 55.759 55.803 0.016 0.000 0.990 76 Q CB 0.394 29.174 28.738 0.070 0.000 1.570 76 Q HN 0.403 nan 8.270 nan 0.000 0.575 77 K N 0.943 121.279 120.400 -0.106 0.000 2.074 77 K HA -0.150 4.170 4.320 0.000 0.000 0.209 77 K C 1.818 178.389 176.600 -0.049 0.000 1.048 77 K CA 1.025 57.269 56.287 -0.071 0.000 0.926 77 K CB -0.299 32.158 32.500 -0.071 0.000 0.713 77 K HN 0.402 nan 8.250 nan 0.000 0.444 78 L N 1.252 122.446 121.223 -0.048 0.000 2.081 78 L HA -0.206 4.134 4.340 0.000 0.000 0.212 78 L C 0.991 177.839 176.870 -0.037 0.000 1.080 78 L CA 1.383 56.202 54.840 -0.036 0.000 0.754 78 L CB -0.415 41.624 42.059 -0.033 0.000 0.893 78 L HN 0.173 nan 8.230 nan 0.000 0.433 79 D N -0.795 119.578 120.400 -0.045 0.000 2.479 79 D HA 0.098 4.738 4.640 0.000 0.000 0.218 79 D C 1.982 178.238 176.300 -0.075 0.000 1.177 79 D CA 0.015 53.982 54.000 -0.054 0.000 0.830 79 D CB 0.406 41.175 40.800 -0.052 0.000 1.014 79 D HN 0.320 nan 8.370 nan 0.000 0.503 80 L N -0.758 120.416 121.223 -0.081 0.000 2.046 80 L HA -0.016 4.324 4.340 0.000 0.000 0.208 80 L C 2.244 179.051 176.870 -0.105 0.000 1.077 80 L CA 1.564 56.334 54.840 -0.116 0.000 0.747 80 L CB -0.531 41.427 42.059 -0.169 0.000 0.896 80 L HN -0.090 nan 8.230 nan 0.000 0.432 81 A N 0.377 123.156 122.820 -0.068 0.000 1.948 81 A HA -0.126 4.194 4.320 0.000 0.000 0.220 81 A C 2.252 179.796 177.584 -0.067 0.000 1.177 81 A CA 2.314 54.324 52.037 -0.046 0.000 0.636 81 A CB -0.972 18.016 19.000 -0.021 0.000 0.815 81 A HN 0.371 nan 8.150 nan 0.000 0.449 82 V N -1.033 118.831 119.914 -0.084 0.000 2.446 82 V HA -0.125 3.995 4.120 0.000 0.000 0.244 82 V C 2.520 178.504 176.094 -0.183 0.000 1.039 82 V CA 1.506 63.739 62.300 -0.111 0.000 1.045 82 V CB -0.343 31.422 31.823 -0.097 0.000 0.681 82 V HN 0.352 nan 8.190 nan 0.000 0.459 83 V N 0.392 120.188 119.914 -0.197 0.000 2.244 83 V HA -0.208 3.912 4.120 0.000 0.000 0.244 83 V C 2.226 178.167 176.094 -0.255 0.000 1.042 83 V CA 2.401 64.526 62.300 -0.291 0.000 1.006 83 V CB -0.453 31.255 31.823 -0.192 0.000 0.641 83 V HN 0.578 nan 8.190 nan 0.000 0.446 84 I N -0.168 120.300 120.570 -0.170 0.000 3.083 84 I HA -0.159 4.011 4.170 0.000 0.000 0.273 84 I C 1.702 177.769 176.117 -0.083 0.000 1.297 84 I CA 1.351 62.575 61.300 -0.127 0.000 1.452 84 I CB -0.396 37.525 38.000 -0.131 0.000 1.078 84 I HN 0.382 nan 8.210 nan 0.000 0.484 85 N N 0.312 118.952 118.700 -0.100 0.000 2.336 85 N HA 0.012 4.752 4.740 0.000 0.000 0.189 85 N C -0.158 175.305 175.510 -0.079 0.000 1.113 85 N CA -0.269 52.741 53.050 -0.066 0.000 0.858 85 N CB 0.332 38.783 38.487 -0.060 0.000 0.970 85 N HN 0.101 nan 8.380 nan 0.000 0.471 86 K N 1.558 121.871 120.400 -0.145 0.000 2.451 86 K HA -0.044 4.276 4.320 0.000 0.000 0.280 86 K C 0.868 177.455 176.600 -0.022 0.000 1.020 86 K CA 0.293 56.493 56.287 -0.146 0.000 1.008 86 K CB 0.872 33.162 32.500 -0.350 0.000 0.917 86 K HN 0.090 nan 8.250 nan 0.000 0.478 87 K N 1.168 121.576 120.400 0.014 0.000 2.211 87 K HA -0.175 4.145 4.320 0.000 0.000 0.204 87 K C 0.636 177.301 176.600 0.108 0.000 1.047 87 K CA 1.583 57.905 56.287 0.058 0.000 0.935 87 K CB -0.134 32.399 32.500 0.055 0.000 0.728 87 K HN 0.561 nan 8.250 nan 0.000 0.452 88 D N -0.024 120.441 120.400 0.109 0.000 2.491 88 D HA 0.083 4.723 4.640 0.000 0.000 0.228 88 D C -0.386 176.041 176.300 0.212 0.000 1.183 88 D CA -0.361 53.734 54.000 0.158 0.000 0.827 88 D CB 0.046 40.768 40.800 -0.131 0.000 0.989 88 D HN -0.005 nan 8.370 nan 0.000 0.494 89 L N 1.675 122.995 121.223 0.162 0.000 2.356 89 L HA 0.576 4.916 4.340 0.000 0.000 0.277 89 L C -1.036 175.895 176.870 0.102 0.000 0.996 89 L CA -1.343 53.576 54.840 0.132 0.000 0.822 89 L CB 1.509 43.617 42.059 0.082 0.000 1.256 89 L HN 0.009 nan 8.230 nan 0.000 0.413 90 V N 3.448 123.425 119.914 0.105 0.000 2.495 90 V HA 0.858 4.979 4.120 0.000 0.000 0.298 90 V C -0.303 175.827 176.094 0.059 0.000 1.031 90 V CA -0.710 61.647 62.300 0.095 0.000 0.871 90 V CB 1.610 33.507 31.823 0.123 0.000 0.988 90 V HN 0.950 nan 8.190 nan 0.000 0.432 91 R N 4.117 124.654 120.500 0.062 0.000 2.893 91 R HA 0.832 5.172 4.340 0.000 0.000 0.245 91 R C -3.041 173.335 176.300 0.126 0.000 1.192 91 R CA -2.587 53.535 56.100 0.036 0.000 1.077 91 R CB -0.736 29.584 30.300 0.033 0.000 1.253 91 R HN 0.442 nan 8.270 nan 0.000 0.505 92 P HA -0.029 nan 4.420 nan 0.000 0.262 92 P C 0.073 177.531 177.300 0.264 0.000 1.199 92 P CA -0.031 63.210 63.100 0.235 0.000 0.763 92 P CB 0.435 32.328 31.700 0.320 0.000 0.790 93 L N 4.914 126.259 121.223 0.203 0.000 2.156 93 L HA -0.026 4.314 4.340 0.000 0.000 0.208 93 L C 1.322 178.312 176.870 0.200 0.000 1.095 93 L CA 1.648 56.599 54.840 0.185 0.000 0.770 93 L CB -1.138 41.007 42.059 0.142 0.000 0.914 93 L HN 0.214 nan 8.230 nan 0.000 0.439 94 N N 0.166 118.990 118.700 0.206 0.000 2.726 94 N HA -0.055 4.685 4.740 0.000 0.000 0.203 94 N C -0.600 175.054 175.510 0.239 0.000 1.517 94 N CA 0.328 53.502 53.050 0.207 0.000 0.921 94 N CB -0.741 37.870 38.487 0.207 0.000 1.166 94 N HN 0.352 nan 8.380 nan 0.000 0.464 95 L N -0.428 120.952 121.223 0.262 0.000 2.292 95 L HA 0.267 4.607 4.340 0.000 0.000 0.284 95 L C 0.579 177.593 176.870 0.240 0.000 1.065 95 L CA -0.738 54.280 54.840 0.298 0.000 0.806 95 L CB 0.983 43.260 42.059 0.363 0.000 1.175 95 L HN 0.113 nan 8.230 nan 0.000 0.431 96 D N 1.510 122.046 120.400 0.226 0.000 2.345 96 D HA 0.003 4.643 4.640 0.000 0.000 0.247 96 D C 1.139 177.478 176.300 0.066 0.000 1.108 96 D CA -0.166 53.912 54.000 0.131 0.000 0.894 96 D CB 1.867 42.739 40.800 0.120 0.000 1.203 96 D HN 0.729 nan 8.370 nan 0.000 0.430 97 T N -0.072 114.410 114.554 -0.120 0.000 2.897 97 T HA -0.202 4.148 4.350 0.000 0.000 0.271 97 T C 1.797 176.309 174.700 -0.314 0.000 1.084 97 T CA 1.458 63.261 62.100 -0.495 0.000 1.123 97 T CB -0.307 68.292 68.868 -0.448 0.000 0.865 97 T HN 0.365 nan 8.240 nan 0.000 0.496 98 S N 0.505 116.160 115.700 -0.075 0.000 2.447 98 S HA 0.073 4.544 4.470 0.000 0.000 0.233 98 S C 0.467 175.112 174.600 0.075 0.000 1.006 98 S CA -0.475 57.721 58.200 -0.006 0.000 0.957 98 S CB -0.934 62.285 63.200 0.032 0.000 0.773 98 S HN 0.655 nan 8.310 nan 0.000 0.507 99 F N 2.915 122.826 119.950 -0.065 0.000 2.438 99 F HA 0.578 5.105 4.527 0.000 0.000 0.356 99 F C 0.575 176.281 175.800 -0.157 0.000 1.099 99 F CA -1.164 56.759 58.000 -0.128 0.000 1.185 99 F CB 0.414 39.301 39.000 -0.189 0.000 1.115 99 F HN 0.234 nan 8.300 nan 0.000 0.526 100 A N 5.104 127.429 122.820 -0.824 0.000 2.425 100 A HA 0.344 4.664 4.320 0.000 0.000 0.242 100 A C -0.103 176.423 177.584 -1.762 0.000 1.077 100 A CA -0.039 51.338 52.037 -1.100 0.000 0.781 100 A CB -0.235 18.007 19.000 -1.263 0.000 1.020 100 A HN 1.125 nan 8.150 nan 0.000 0.494 101 F N -1.740 117.693 119.950 -0.862 0.000 2.544 101 F HA -0.285 4.242 4.527 0.000 0.000 0.389 101 F C 1.196 176.631 175.800 -0.609 0.000 0.588 101 F CA 1.495 59.009 58.000 -0.810 0.000 1.461 101 F CB -2.697 35.581 39.000 -1.203 0.000 1.995 101 F HN 0.975 nan 8.300 nan 0.000 0.282 102 H N 0.962 119.832 119.070 -0.333 0.000 2.518 102 H HA 0.009 4.565 4.556 0.000 0.000 0.289 102 H C 1.142 176.487 175.328 0.029 0.000 1.051 102 H CA 1.832 57.851 56.048 -0.048 0.000 1.280 102 H CB -0.576 29.174 29.762 -0.019 0.000 1.380 102 H HN 0.654 nan 8.280 nan 0.000 0.566 103 N N 0.154 118.501 118.700 -0.588 0.000 2.299 103 N HA 0.060 4.800 4.740 0.000 0.000 0.246 103 N C -0.380 175.049 175.510 -0.134 0.000 1.254 103 N CA -0.331 52.544 53.050 -0.292 0.000 0.879 103 N CB 0.466 38.724 38.487 -0.383 0.000 1.214 103 N HN 0.196 nan 8.380 nan 0.000 0.510 104 L N 2.054 123.246 121.223 -0.051 0.000 2.302 104 L HA 0.440 4.780 4.340 0.000 0.000 0.285 104 L C 0.351 177.268 176.870 0.077 0.000 1.090 104 L CA 0.674 55.537 54.840 0.038 0.000 0.866 104 L CB -0.384 41.753 42.059 0.130 0.000 1.244 104 L HN 0.567 nan 8.230 nan 0.000 0.435 105 G N 4.569 113.395 108.800 0.043 0.000 2.548 105 G HA2 -0.191 3.769 3.960 0.000 0.000 0.208 105 G HA3 -0.191 3.769 3.960 0.000 0.000 0.208 105 G C -1.016 173.926 174.900 0.070 0.000 1.308 105 G CA -0.587 44.543 45.100 0.049 0.000 0.924 105 G HN 0.632 nan 8.290 nan 0.000 0.540 106 Q N -0.184 119.662 119.800 0.076 0.000 2.274 106 Q HA 0.578 4.918 4.340 0.000 0.000 0.260 106 Q C 1.057 177.123 176.000 0.111 0.000 0.974 106 Q CA -0.296 55.560 55.803 0.089 0.000 0.876 106 Q CB 1.873 30.663 28.738 0.086 0.000 1.297 106 Q HN 1.067 nan 8.270 nan 0.000 0.446 107 G N 0.290 109.161 108.800 0.119 0.000 2.921 107 G HA2 0.110 4.070 3.960 0.000 0.000 0.213 107 G HA3 0.110 4.070 3.960 0.000 0.000 0.213 107 G C 0.192 175.165 174.900 0.121 0.000 1.143 107 G CA 0.119 45.300 45.100 0.135 0.000 0.764 107 G HN 0.443 nan 8.290 nan 0.000 0.542 108 S N -0.827 114.937 115.700 0.107 0.000 2.542 108 S HA 0.589 5.059 4.470 0.000 0.000 0.276 108 S C -1.755 172.895 174.600 0.084 0.000 1.148 108 S CA -0.707 57.552 58.200 0.099 0.000 0.886 108 S CB 1.118 64.371 63.200 0.088 0.000 1.109 108 S HN 0.792 nan 8.310 nan 0.000 0.458 109 L N 1.539 122.813 121.223 0.085 0.000 2.376 109 L HA 1.018 5.358 4.340 0.000 0.000 0.258 109 L C -1.488 175.445 176.870 0.105 0.000 1.013 109 L CA -0.864 54.037 54.840 0.102 0.000 0.822 109 L CB 1.445 43.585 42.059 0.135 0.000 1.388 109 L HN 0.374 nan 8.230 nan 0.000 0.413 110 V N 1.861 121.854 119.914 0.133 0.000 2.709 110 V HA 0.808 4.928 4.120 0.000 0.000 0.308 110 V C -0.822 175.422 176.094 0.250 0.000 1.062 110 V CA -0.235 62.130 62.300 0.109 0.000 0.901 110 V CB 1.483 33.311 31.823 0.008 0.000 1.003 110 V HN 0.923 nan 8.190 nan 0.000 0.425 111 F N 0.943 120.900 119.950 0.011 0.000 2.662 111 F HA 0.850 5.377 4.527 0.000 0.000 0.312 111 F C -0.610 175.244 175.800 0.091 0.000 1.113 111 F CA -1.207 56.836 58.000 0.072 0.000 0.951 111 F CB 1.706 40.782 39.000 0.127 0.000 1.344 111 F HN 0.624 nan 8.300 nan 0.000 0.462 112 E N 1.339 121.615 120.200 0.127 0.000 2.195 112 E HA 0.598 4.948 4.350 0.000 0.000 0.271 112 E C -2.187 174.532 176.600 0.198 0.000 0.923 112 E CA -0.693 55.721 56.400 0.023 0.000 0.790 112 E CB 2.687 32.410 29.700 0.038 0.000 1.155 112 E HN 0.711 nan 8.360 nan 0.000 0.402 113 F N 3.765 123.696 119.950 -0.031 0.000 2.659 113 F HA 0.327 4.854 4.527 0.000 0.000 0.342 113 F C -0.652 175.154 175.800 0.010 0.000 1.168 113 F CA -0.710 57.324 58.000 0.057 0.000 1.003 113 F CB 0.935 40.005 39.000 0.116 0.000 1.267 113 F HN 0.654 nan 8.300 nan 0.000 0.463 114 N N 6.067 124.572 118.700 -0.325 0.000 2.614 114 N HA -0.250 4.490 4.740 0.000 0.000 0.276 114 N C -0.237 175.246 175.510 -0.046 0.000 1.119 114 N CA 1.406 54.323 53.050 -0.222 0.000 0.742 114 N CB -0.390 37.916 38.487 -0.303 0.000 0.900 114 N HN 0.928 nan 8.380 nan 0.000 0.549 115 K N -3.449 116.931 120.400 -0.034 0.000 3.129 115 K HA -0.208 4.112 4.320 0.000 0.000 0.273 115 K C -0.328 176.279 176.600 0.013 0.000 1.123 115 K CA 1.150 57.433 56.287 -0.007 0.000 0.800 115 K CB -1.467 31.030 32.500 -0.005 0.000 1.238 115 K HN 0.629 nan 8.250 nan 0.000 0.492 116 A N 1.178 124.010 122.820 0.020 0.000 2.437 116 A HA 0.483 4.803 4.320 0.000 0.000 0.293 116 A C -0.941 176.615 177.584 -0.045 0.000 1.038 116 A CA -0.763 51.282 52.037 0.014 0.000 0.708 116 A CB 1.359 20.399 19.000 0.066 0.000 1.251 116 A HN 0.164 nan 8.150 nan 0.000 0.409 117 K N 3.155 123.513 120.400 -0.069 0.000 2.263 117 K HA 0.545 4.865 4.320 0.000 0.000 0.282 117 K C -1.008 175.474 176.600 -0.196 0.000 1.089 117 K CA -0.086 56.127 56.287 -0.123 0.000 0.907 117 K CB 0.196 32.650 32.500 -0.077 0.000 1.148 117 K HN 0.674 nan 8.250 nan 0.000 0.470 118 I N 3.940 124.273 120.570 -0.395 0.000 2.377 118 I HA 0.362 4.532 4.170 0.000 0.000 0.293 118 I C 0.087 175.977 176.117 -0.379 0.000 0.987 118 I CA -0.838 60.192 61.300 -0.450 0.000 1.185 118 I CB 1.687 39.247 38.000 -0.734 0.000 1.341 118 I HN 0.436 nan 8.210 nan 0.000 0.455 119 R N 6.405 126.769 120.500 -0.228 0.000 2.562 119 R HA 0.717 5.057 4.340 0.000 0.000 0.298 119 R C -1.345 174.939 176.300 -0.027 0.000 0.961 119 R CA -0.621 55.363 56.100 -0.194 0.000 0.881 119 R CB 1.550 31.548 30.300 -0.503 0.000 1.159 119 R HN 0.601 nan 8.270 nan 0.000 0.450 120 I N 3.008 123.615 120.570 0.061 0.000 2.418 120 I HA 0.302 4.472 4.170 0.000 0.000 0.287 120 I C -0.638 175.572 176.117 0.156 0.000 1.008 120 I CA -0.546 60.837 61.300 0.138 0.000 1.104 120 I CB 2.382 40.462 38.000 0.133 0.000 1.264 120 I HN 0.549 nan 8.210 nan 0.000 0.438 121 T N 4.253 118.925 114.554 0.196 0.000 2.863 121 T HA 0.371 4.721 4.350 0.000 0.000 0.285 121 T C -0.684 174.091 174.700 0.126 0.000 1.009 121 T CA -0.760 61.444 62.100 0.174 0.000 0.989 121 T CB 1.766 70.778 68.868 0.240 0.000 1.004 121 T HN 0.464 nan 8.240 nan 0.000 0.455 122 N N 2.356 121.131 118.700 0.125 0.000 2.314 122 N HA 0.699 5.439 4.740 0.000 0.000 0.294 122 N C -1.581 174.006 175.510 0.129 0.000 1.029 122 N CA -0.585 52.541 53.050 0.126 0.000 0.845 122 N CB 0.793 39.351 38.487 0.119 0.000 1.321 122 N HN 0.523 nan 8.380 nan 0.000 0.481 123 L N 1.737 123.049 121.223 0.147 0.000 2.376 123 L HA 0.569 4.909 4.340 0.000 0.000 0.258 123 L C -0.836 176.154 176.870 0.200 0.000 1.013 123 L CA -0.873 54.077 54.840 0.182 0.000 0.822 123 L CB 2.204 44.352 42.059 0.148 0.000 1.388 123 L HN 0.331 nan 8.230 nan 0.000 0.413 124 L N 0.985 122.317 121.223 0.183 0.000 2.296 124 L HA 0.579 4.919 4.340 0.000 0.000 0.286 124 L C 0.576 177.460 176.870 0.023 0.000 1.023 124 L CA -0.417 54.466 54.840 0.071 0.000 0.812 124 L CB 1.694 43.824 42.059 0.119 0.000 1.223 124 L HN 0.711 nan 8.230 nan 0.000 0.421 125 G N 0.377 108.990 108.800 -0.312 0.000 2.544 125 G HA2 0.086 4.046 3.960 0.000 0.000 0.242 125 G HA3 0.086 4.046 3.960 0.000 0.000 0.242 125 G C 0.798 175.659 174.900 -0.066 0.000 1.247 125 G CA -0.180 44.739 45.100 -0.302 0.000 0.840 125 G HN 0.642 nan 8.290 nan 0.000 0.578 126 T N -0.290 114.322 114.554 0.096 0.000 3.035 126 T HA -0.126 4.224 4.350 0.000 0.000 0.268 126 T C 2.439 177.135 174.700 -0.006 0.000 1.109 126 T CA 1.740 63.882 62.100 0.069 0.000 1.119 126 T CB -0.296 68.665 68.868 0.155 0.000 0.900 126 T HN 0.649 nan 8.240 nan 0.000 0.503 127 S N 0.094 115.776 115.700 -0.031 0.000 2.603 127 S HA 0.172 4.642 4.470 0.000 0.000 0.220 127 S C 0.490 175.021 174.600 -0.116 0.000 0.967 127 S CA -0.386 57.781 58.200 -0.055 0.000 0.920 127 S CB -0.183 62.996 63.200 -0.035 0.000 0.773 127 S HN 0.214 nan 8.310 nan 0.000 0.529 128 V N 3.667 123.470 119.914 -0.185 0.000 2.432 128 V HA 0.380 4.500 4.120 0.000 0.000 0.275 128 V C -2.441 173.534 176.094 -0.200 0.000 1.043 128 V CA -1.974 60.178 62.300 -0.247 0.000 0.925 128 V CB 0.854 32.434 31.823 -0.405 0.000 0.985 128 V HN 0.200 nan 8.190 nan 0.000 0.466 129 P HA 0.330 nan 4.420 nan 0.000 0.276 129 P C -1.017 176.154 177.300 -0.216 0.000 1.253 129 P CA -0.167 62.843 63.100 -0.150 0.000 0.766 129 P CB 0.471 32.116 31.700 -0.091 0.000 0.845 130 L N 6.323 127.361 121.223 -0.309 0.000 2.354 130 L HA 0.435 4.775 4.340 0.000 0.000 0.264 130 L C -1.476 175.147 176.870 -0.412 0.000 1.008 130 L CA -2.291 52.248 54.840 -0.502 0.000 0.819 130 L CB 0.907 42.349 42.059 -1.028 0.000 1.339 130 L HN 0.235 nan 8.230 nan 0.000 0.420 131 P HA 0.063 nan 4.420 nan 0.000 0.231 131 P C -0.533 176.735 177.300 -0.052 0.000 1.168 131 P CA 0.724 63.783 63.100 -0.069 0.000 0.779 131 P CB 0.196 31.975 31.700 0.132 0.000 0.844 132 F N -1.830 117.990 119.950 -0.216 0.000 2.661 132 F HA 0.705 5.232 4.527 0.000 0.000 0.347 132 F C 0.010 175.677 175.800 -0.221 0.000 1.086 132 F CA -2.178 55.655 58.000 -0.279 0.000 1.016 132 F CB 0.827 39.381 39.000 -0.743 0.000 1.368 132 F HN -0.506 nan 8.300 nan 0.000 0.505 133 K N 0.566 120.999 120.400 0.055 0.000 2.130 133 K HA 0.608 4.929 4.320 0.000 0.000 0.268 133 K C -0.843 175.830 176.600 0.121 0.000 0.983 133 K CA -0.288 56.008 56.287 0.015 0.000 0.893 133 K CB 1.305 33.834 32.500 0.048 0.000 1.066 133 K HN 0.980 nan 8.250 nan 0.000 0.450 134 T N -0.560 114.024 114.554 0.050 0.000 2.930 134 T HA 0.460 4.810 4.350 0.000 0.000 0.290 134 T C -0.032 174.732 174.700 0.107 0.000 1.052 134 T CA -0.910 61.265 62.100 0.124 0.000 1.017 134 T CB 1.397 70.325 68.868 0.099 0.000 1.137 134 T HN 0.635 nan 8.240 nan 0.000 0.511 135 T N -0.361 114.273 114.554 0.134 0.000 2.902 135 T HA 0.424 4.774 4.350 0.000 0.000 0.280 135 T C 0.166 174.953 174.700 0.145 0.000 0.992 135 T CA -0.899 61.274 62.100 0.122 0.000 1.015 135 T CB 0.336 69.276 68.868 0.120 0.000 1.044 135 T HN 0.742 nan 8.240 nan 0.000 0.520 136 N N 2.168 120.959 118.700 0.151 0.000 2.440 136 N HA 0.169 4.909 4.740 0.000 0.000 0.265 136 N C -1.713 173.945 175.510 0.248 0.000 1.239 136 N CA -1.549 51.628 53.050 0.212 0.000 0.909 136 N CB 0.763 39.371 38.487 0.201 0.000 1.066 136 N HN 0.339 nan 8.380 nan 0.000 0.474 137 P HA -0.118 nan 4.420 nan 0.000 0.216 137 P C 0.623 178.041 177.300 0.197 0.000 1.153 137 P CA 1.288 64.516 63.100 0.214 0.000 0.848 137 P CB 0.066 31.899 31.700 0.222 0.000 0.787 138 F N 0.538 120.656 119.950 0.280 0.000 2.075 138 F HA -0.167 4.360 4.527 0.000 0.000 0.297 138 F C 2.285 178.229 175.800 0.240 0.000 1.113 138 F CA 1.575 59.759 58.000 0.307 0.000 1.218 138 F CB -0.901 38.203 39.000 0.175 0.000 0.984 138 F HN -0.178 nan 8.300 nan 0.000 0.472 139 K N 0.063 120.668 120.400 0.342 0.000 2.026 139 K HA -0.123 4.197 4.320 0.000 0.000 0.208 139 K C 2.049 178.738 176.600 0.149 0.000 1.048 139 K CA 1.511 57.918 56.287 0.199 0.000 0.929 139 K CB -0.754 31.833 32.500 0.145 0.000 0.713 139 K HN 0.087 nan 8.250 nan 0.000 0.439 140 V N 2.399 122.395 119.914 0.138 0.000 2.287 140 V HA -0.253 3.867 4.120 0.000 0.000 0.248 140 V C 2.258 178.380 176.094 0.047 0.000 1.053 140 V CA 1.524 63.880 62.300 0.094 0.000 1.027 140 V CB -0.448 31.437 31.823 0.103 0.000 0.646 140 V HN 0.385 nan 8.190 nan 0.000 0.447 141 L N -0.055 121.153 121.223 -0.026 0.000 2.141 141 L HA -0.123 4.217 4.340 0.000 0.000 0.209 141 L C 2.497 179.298 176.870 -0.115 0.000 1.094 141 L CA 1.947 56.669 54.840 -0.197 0.000 0.763 141 L CB -0.888 40.797 42.059 -0.623 0.000 0.908 141 L HN 0.341 nan 8.230 nan 0.000 0.437 142 K N 0.490 120.938 120.400 0.079 0.000 2.002 142 K HA -0.212 4.108 4.320 0.000 0.000 0.209 142 K C 1.850 178.496 176.600 0.078 0.000 1.048 142 K CA 1.547 57.939 56.287 0.176 0.000 0.930 142 K CB -0.080 32.528 32.500 0.179 0.000 0.714 142 K HN 0.447 nan 8.250 nan 0.000 0.438 143 E N 0.496 120.737 120.200 0.067 0.000 2.085 143 E HA -0.215 4.135 4.350 0.000 0.000 0.194 143 E C 2.049 178.681 176.600 0.053 0.000 0.994 143 E CA 1.012 57.444 56.400 0.054 0.000 0.801 143 E CB -0.129 29.604 29.700 0.055 0.000 0.743 143 E HN 0.111 nan 8.360 nan 0.000 0.453 144 L N 1.209 122.465 121.223 0.054 0.000 2.046 144 L HA -0.188 4.152 4.340 0.000 0.000 0.208 144 L C 2.115 179.032 176.870 0.078 0.000 1.077 144 L CA 1.337 56.216 54.840 0.064 0.000 0.747 144 L CB -0.300 41.809 42.059 0.082 0.000 0.896 144 L HN 0.102 nan 8.230 nan 0.000 0.432 145 I N -0.415 120.207 120.570 0.085 0.000 2.208 145 I HA -0.306 3.864 4.170 0.000 0.000 0.245 145 I C 2.443 178.619 176.117 0.098 0.000 1.097 145 I CA 1.456 62.827 61.300 0.117 0.000 1.363 145 I CB -1.204 36.870 38.000 0.122 0.000 1.051 145 I HN 0.299 nan 8.210 nan 0.000 0.413 146 L N 0.632 121.899 121.223 0.074 0.000 2.450 146 L HA -0.159 4.181 4.340 0.000 0.000 0.224 146 L C 2.438 179.338 176.870 0.049 0.000 1.149 146 L CA 0.679 55.555 54.840 0.060 0.000 0.816 146 L CB -0.627 41.458 42.059 0.044 0.000 0.932 146 L HN 0.262 nan 8.230 nan 0.000 0.449 147 K N 1.245 121.673 120.400 0.047 0.000 2.365 147 K HA -0.127 4.193 4.320 0.000 0.000 0.199 147 K C 0.268 176.885 176.600 0.028 0.000 1.045 147 K CA 0.342 56.648 56.287 0.033 0.000 0.962 147 K CB 0.205 32.722 32.500 0.029 0.000 0.759 147 K HN 0.131 nan 8.250 nan 0.000 0.469 148 R N 1.636 122.158 120.500 0.038 0.000 3.251 148 R HA -0.207 4.133 4.340 0.000 0.000 0.249 148 R C -0.829 175.476 176.300 0.008 0.000 0.949 148 R CA 1.149 57.268 56.100 0.032 0.000 0.645 148 R CB -2.648 27.673 30.300 0.035 0.000 1.065 148 R HN 0.401 nan 8.270 nan 0.000 0.452 149 D N 0.077 120.470 120.400 -0.013 0.000 2.502 149 D HA 0.393 5.033 4.640 0.000 0.000 0.301 149 D C -0.624 175.637 176.300 -0.065 0.000 1.202 149 D CA -0.130 53.852 54.000 -0.030 0.000 0.878 149 D CB 0.318 41.104 40.800 -0.025 0.000 1.062 149 D HN 0.474 nan 8.370 nan 0.000 0.499 150 C N 0.402 119.667 119.300 -0.058 0.000 3.038 150 C HA 0.306 4.766 4.460 0.000 0.000 0.371 150 C C 0.429 175.390 174.990 -0.048 0.000 1.115 150 C CA -0.928 58.040 59.018 -0.084 0.000 1.091 150 C CB 0.955 28.594 27.740 -0.168 0.000 1.426 150 C HN 0.261 nan 8.230 nan 0.000 0.542 151 D N 0.703 121.076 120.400 -0.045 0.000 2.201 151 D HA 0.163 4.803 4.640 0.000 0.000 0.209 151 D C 0.474 176.769 176.300 -0.008 0.000 0.961 151 D CA 1.198 55.187 54.000 -0.018 0.000 0.861 151 D CB 0.339 41.134 40.800 -0.009 0.000 0.997 151 D HN 0.596 nan 8.370 nan 0.000 0.486 152 L N 0.582 121.791 121.223 -0.024 0.000 2.346 152 L HA 0.374 4.714 4.340 0.000 0.000 0.274 152 L C -0.598 176.268 176.870 -0.007 0.000 1.007 152 L CA -0.726 54.110 54.840 -0.007 0.000 0.818 152 L CB 2.276 44.343 42.059 0.013 0.000 1.284 152 L HN -0.004 nan 8.230 nan 0.000 0.424 153 H N 3.893 122.899 119.070 -0.106 0.000 3.013 153 H HA 0.504 5.060 4.556 0.000 0.000 0.326 153 H C -1.175 174.048 175.328 -0.176 0.000 0.973 153 H CA -0.535 55.445 56.048 -0.114 0.000 1.369 153 H CB 1.349 31.056 29.762 -0.092 0.000 1.598 153 H HN 0.439 nan 8.280 nan 0.000 0.518 154 I N 5.565 126.197 120.570 0.102 0.000 2.321 154 I HA 0.239 4.409 4.170 0.000 0.000 0.291 154 I C -0.249 175.817 176.117 -0.086 0.000 0.998 154 I CA -0.844 60.380 61.300 -0.127 0.000 1.227 154 I CB 1.495 39.449 38.000 -0.076 0.000 1.368 154 I HN 0.181 nan 8.210 nan 0.000 0.466 155 V N 5.061 124.812 119.914 -0.271 0.000 2.448 155 V HA 0.277 4.397 4.120 0.000 0.000 0.295 155 V C -0.465 175.540 176.094 -0.148 0.000 1.025 155 V CA -0.573 61.617 62.300 -0.184 0.000 0.859 155 V CB 1.967 33.645 31.823 -0.241 0.000 0.988 155 V HN 0.625 nan 8.190 nan 0.000 0.431 156 D N 4.067 124.472 120.400 0.008 0.000 2.454 156 D HA 0.217 4.857 4.640 0.000 0.000 0.225 156 D C -0.867 175.512 176.300 0.132 0.000 1.081 156 D CA -0.340 53.713 54.000 0.090 0.000 0.864 156 D CB 0.852 41.820 40.800 0.281 0.000 1.040 156 D HN 0.427 nan 8.370 nan 0.000 0.517 157 F N 4.695 124.555 119.950 -0.149 0.000 2.335 157 F HA 0.175 4.702 4.527 0.000 0.000 0.365 157 F C 0.276 176.008 175.800 -0.113 0.000 1.122 157 F CA -0.836 56.991 58.000 -0.288 0.000 1.151 157 F CB 0.475 39.096 39.000 -0.631 0.000 1.282 157 F HN 0.374 nan 8.300 nan 0.000 0.513 158 H N 6.081 124.988 119.070 -0.272 0.000 3.008 158 H HA 0.506 5.062 4.556 0.000 0.000 0.268 158 H C -0.878 174.093 175.328 -0.596 0.000 1.323 158 H CA -0.110 55.767 56.048 -0.286 0.000 1.401 158 H CB 0.357 30.045 29.762 -0.124 0.000 1.556 158 H HN 0.773 nan 8.280 nan 0.000 0.502 159 A N 3.771 126.128 122.820 -0.771 0.000 2.527 159 A HA 0.249 4.569 4.320 0.000 0.000 0.293 159 A C 0.708 178.065 177.584 -0.377 0.000 1.117 159 A CA -0.697 50.894 52.037 -0.744 0.000 0.723 159 A CB 1.801 20.156 19.000 -1.075 0.000 1.313 159 A HN 0.630 nan 8.150 nan 0.000 0.411 160 E N 0.121 120.177 120.200 -0.240 0.000 2.127 160 E HA 0.053 4.403 4.350 0.000 0.000 0.191 160 E C 0.109 176.691 176.600 -0.031 0.000 0.964 160 E CA 1.006 57.398 56.400 -0.013 0.000 0.832 160 E CB 0.197 29.895 29.700 -0.003 0.000 0.790 160 E HN 0.668 nan 8.360 nan 0.000 0.465 161 T N 0.855 115.385 114.554 -0.040 0.000 2.856 161 T HA 0.081 4.431 4.350 0.000 0.000 0.292 161 T C 1.223 175.948 174.700 0.042 0.000 0.980 161 T CA 0.300 62.405 62.100 0.007 0.000 1.091 161 T CB 1.528 70.413 68.868 0.027 0.000 0.936 161 T HN 0.204 nan 8.240 nan 0.000 0.503 162 T N 0.065 114.650 114.554 0.052 0.000 2.867 162 T HA -0.138 4.212 4.350 0.000 0.000 0.268 162 T C 2.301 177.074 174.700 0.122 0.000 1.057 162 T CA 1.205 63.357 62.100 0.087 0.000 1.136 162 T CB -0.328 68.581 68.868 0.069 0.000 0.874 162 T HN 0.581 nan 8.240 nan 0.000 0.466 163 S N 1.523 117.285 115.700 0.102 0.000 2.371 163 S HA -0.078 4.392 4.470 0.000 0.000 0.224 163 S C 2.118 176.827 174.600 0.183 0.000 1.029 163 S CA 0.982 59.252 58.200 0.116 0.000 0.978 163 S CB -0.548 62.700 63.200 0.080 0.000 0.833 163 S HN 0.648 nan 8.310 nan 0.000 0.466 164 E N 1.104 121.427 120.200 0.205 0.000 2.106 164 E HA -0.152 4.198 4.350 0.000 0.000 0.192 164 E C 1.977 178.870 176.600 0.487 0.000 0.984 164 E CA 0.959 57.570 56.400 0.352 0.000 0.806 164 E CB -0.060 29.820 29.700 0.300 0.000 0.750 164 E HN 0.419 nan 8.360 nan 0.000 0.458 165 K N 0.771 121.386 120.400 0.359 0.000 2.026 165 K HA -0.080 4.240 4.320 0.000 0.000 0.208 165 K C 1.871 178.743 176.600 0.452 0.000 1.048 165 K CA 1.581 58.133 56.287 0.442 0.000 0.929 165 K CB -0.019 32.658 32.500 0.294 0.000 0.713 165 K HN 0.112 nan 8.250 nan 0.000 0.439 166 N N -0.231 118.655 118.700 0.310 0.000 2.331 166 N HA -0.085 4.655 4.740 0.000 0.000 0.180 166 N C 1.539 177.129 175.510 0.133 0.000 1.019 166 N CA 1.029 54.171 53.050 0.153 0.000 0.881 166 N CB 0.037 38.591 38.487 0.112 0.000 0.972 166 N HN 0.206 nan 8.380 nan 0.000 0.435 167 A N 0.643 123.611 122.820 0.247 0.000 1.930 167 A HA -0.102 4.218 4.320 0.000 0.000 0.217 167 A C 1.974 179.787 177.584 0.383 0.000 1.175 167 A CA 0.705 52.895 52.037 0.255 0.000 0.627 167 A CB -0.766 18.405 19.000 0.286 0.000 0.815 167 A HN 0.265 nan 8.150 nan 0.000 0.443 168 F N -0.157 119.973 119.950 0.300 0.000 2.146 168 F HA -0.211 4.316 4.527 0.000 0.000 0.298 168 F C 2.577 178.402 175.800 0.042 0.000 1.096 168 F CA 1.615 59.642 58.000 0.045 0.000 1.275 168 F CB -0.426 38.370 39.000 -0.339 0.000 1.008 168 F HN 0.372 nan 8.300 nan 0.000 0.480 169 C N 0.428 119.823 119.300 0.158 0.000 2.429 169 C HA -0.214 4.246 4.460 0.000 0.000 0.277 169 C C 2.728 177.627 174.990 -0.151 0.000 1.262 169 C CA 1.522 60.471 59.018 -0.116 0.000 1.733 169 C CB -1.070 26.269 27.740 -0.668 0.000 2.010 169 C HN 0.627 nan 8.230 nan 0.000 0.483 170 M N 1.114 120.644 119.600 -0.117 0.000 2.229 170 M HA 0.065 4.545 4.480 0.000 0.000 0.264 170 M C 2.195 178.394 176.300 -0.169 0.000 1.063 170 M CA 1.897 57.126 55.300 -0.119 0.000 1.114 170 M CB -0.461 32.091 32.600 -0.079 0.000 1.387 170 M HN 0.474 nan 8.290 nan 0.000 0.420 171 A N -1.283 121.388 122.820 -0.249 0.000 1.897 171 A HA -0.038 4.282 4.320 0.000 0.000 0.215 171 A C 1.435 178.545 177.584 -0.791 0.000 1.181 171 A CA 1.270 52.973 52.037 -0.556 0.000 0.620 171 A CB -0.692 17.890 19.000 -0.697 0.000 0.821 171 A HN 0.517 nan 8.150 nan 0.000 0.443 172 F N -0.692 119.057 119.950 -0.335 0.000 2.654 172 F HA 0.144 4.671 4.527 0.000 0.000 0.303 172 F C 1.466 177.218 175.800 -0.081 0.000 1.099 172 F CA -0.256 57.585 58.000 -0.266 0.000 1.270 172 F CB 0.203 38.896 39.000 -0.511 0.000 1.024 172 F HN 0.157 nan 8.300 nan 0.000 0.548 173 D N 1.466 121.888 120.400 0.036 0.000 2.303 173 D HA -0.242 4.398 4.640 0.000 0.000 0.190 173 D C 2.352 178.664 176.300 0.019 0.000 1.011 173 D CA 2.147 56.152 54.000 0.008 0.000 0.860 173 D CB -0.382 40.396 40.800 -0.036 0.000 0.961 173 D HN 0.326 nan 8.370 nan 0.000 0.453 174 G N -2.424 106.390 108.800 0.024 0.000 2.939 174 G HA2 -0.084 3.876 3.960 0.000 0.000 0.210 174 G HA3 -0.084 3.876 3.960 0.000 0.000 0.210 174 G C 1.025 175.822 174.900 -0.172 0.000 1.160 174 G CA -0.051 44.985 45.100 -0.107 0.000 0.770 174 G HN 0.338 nan 8.290 nan 0.000 0.543 175 Y N -0.236 120.050 120.300 -0.024 0.000 2.529 175 Y HA 0.367 4.917 4.550 0.000 0.000 0.290 175 Y C 0.781 176.666 175.900 -0.024 0.000 1.177 175 Y CA -0.022 58.078 58.100 -0.000 0.000 1.305 175 Y CB 0.393 38.885 38.460 0.053 0.000 1.047 175 Y HN -0.037 nan 8.280 nan 0.000 0.522 176 V N -1.629 118.309 119.914 0.038 0.000 3.159 176 V HA 0.116 4.236 4.120 0.000 0.000 0.308 176 V C 0.664 176.697 176.094 -0.101 0.000 1.190 176 V CA -0.482 61.778 62.300 -0.067 0.000 1.037 176 V CB 2.162 33.844 31.823 -0.235 0.000 1.060 176 V HN 0.044 nan 8.190 nan 0.000 0.437 177 T N 0.967 115.444 114.554 -0.129 0.000 2.770 177 T HA 0.041 4.392 4.350 0.000 0.000 0.258 177 T C 0.526 175.025 174.700 -0.335 0.000 1.039 177 T CA 1.558 63.553 62.100 -0.174 0.000 1.143 177 T CB -0.036 68.745 68.868 -0.145 0.000 0.866 177 T HN 0.883 nan 8.240 nan 0.000 0.428 178 T N -0.274 113.978 114.554 -0.503 0.000 2.909 178 T HA 0.657 5.007 4.350 0.000 0.000 0.299 178 T C -1.334 172.952 174.700 -0.690 0.000 1.073 178 T CA -0.958 60.644 62.100 -0.829 0.000 0.999 178 T CB 1.743 69.590 68.868 -1.702 0.000 1.098 178 T HN -0.054 nan 8.240 nan 0.000 0.477 179 I N 3.449 123.692 120.570 -0.546 0.000 2.495 179 I HA 0.383 4.553 4.170 0.000 0.000 0.277 179 I C -1.377 174.670 176.117 -0.116 0.000 1.045 179 I CA -0.715 60.482 61.300 -0.171 0.000 1.135 179 I CB 0.612 38.743 38.000 0.219 0.000 1.241 179 I HN 0.619 nan 8.210 nan 0.000 0.469 180 F N 3.377 123.170 119.950 -0.261 0.000 2.411 180 F HA 0.624 5.151 4.527 0.000 0.000 0.352 180 F C 1.076 176.734 175.800 -0.237 0.000 1.123 180 F CA -1.292 56.474 58.000 -0.390 0.000 1.044 180 F CB 1.724 40.277 39.000 -0.744 0.000 1.135 180 F HN 0.375 nan 8.300 nan 0.000 0.461 181 G N 1.449 110.246 108.800 -0.006 0.000 2.420 181 G HA2 0.582 4.542 3.960 0.000 0.000 0.284 181 G HA3 0.582 4.542 3.960 0.000 0.000 0.284 181 G C -0.464 174.430 174.900 -0.010 0.000 1.177 181 G CA -0.313 44.782 45.100 -0.008 0.000 0.841 181 G HN 0.712 nan 8.290 nan 0.000 0.527 182 T N -2.401 112.153 114.554 0.000 0.000 2.812 182 T HA 0.573 4.923 4.350 0.000 0.000 0.294 182 T C 0.007 174.634 174.700 -0.121 0.000 1.159 182 T CA -0.086 62.059 62.100 0.075 0.000 1.008 182 T CB 2.078 71.145 68.868 0.333 0.000 1.289 182 T HN 1.424 nan 8.240 nan 0.000 0.514 183 H N -1.330 117.611 119.070 -0.215 0.000 4.429 183 H HA -0.215 4.341 4.556 0.000 0.000 0.109 183 H C 1.146 176.335 175.328 -0.232 0.000 0.619 183 H CA 2.836 58.617 56.048 -0.444 0.000 1.110 183 H CB -1.651 27.490 29.762 -1.035 0.000 0.464 183 H HN 0.963 nan 8.280 nan 0.000 0.732 184 T N -2.207 112.213 114.554 -0.224 0.000 3.100 184 T HA 0.089 4.439 4.350 0.000 0.000 0.253 184 T C 0.657 175.290 174.700 -0.113 0.000 1.118 184 T CA 1.002 62.941 62.100 -0.267 0.000 1.058 184 T CB -0.195 68.594 68.868 -0.132 0.000 0.953 184 T HN 0.624 nan 8.240 nan 0.000 0.515 185 H N -0.916 118.080 119.070 -0.123 0.000 3.080 185 H HA -0.094 4.462 4.556 0.000 0.000 0.254 185 H C -0.589 174.689 175.328 -0.084 0.000 1.179 185 H CA 0.336 56.332 56.048 -0.087 0.000 1.144 185 H CB -2.441 27.253 29.762 -0.113 0.000 1.261 185 H HN 0.444 nan 8.280 nan 0.000 0.333 186 V N 1.760 121.695 119.914 0.036 0.000 2.524 186 V HA 0.355 4.475 4.120 0.000 0.000 0.297 186 V C -2.010 174.077 176.094 -0.011 0.000 1.035 186 V CA -1.405 60.892 62.300 -0.003 0.000 0.867 186 V CB 2.849 34.659 31.823 -0.022 0.000 1.004 186 V HN -0.028 nan 8.190 nan 0.000 0.426 187 P HA 0.202 nan 4.420 nan 0.000 0.271 187 P C -0.319 176.965 177.300 -0.026 0.000 1.218 187 P CA 0.089 63.173 63.100 -0.026 0.000 0.780 187 P CB 1.187 32.874 31.700 -0.022 0.000 0.901 188 S N 0.797 116.473 115.700 -0.041 0.000 2.651 188 S HA 0.598 5.068 4.470 0.000 0.000 0.291 188 S C 0.764 175.349 174.600 -0.024 0.000 1.141 188 S CA -0.662 57.521 58.200 -0.028 0.000 1.027 188 S CB 1.412 64.592 63.200 -0.033 0.000 1.043 188 S HN 0.509 nan 8.310 nan 0.000 0.530 189 A N 0.303 123.121 122.820 -0.003 0.000 2.476 189 A HA 0.286 4.606 4.320 0.000 0.000 0.263 189 A C 0.828 178.422 177.584 0.017 0.000 1.342 189 A CA -0.215 51.826 52.037 0.007 0.000 0.926 189 A CB -0.826 18.184 19.000 0.016 0.000 1.019 189 A HN 0.807 nan 8.150 nan 0.000 0.515 190 D N -0.335 120.069 120.400 0.006 0.000 2.277 190 D HA 0.012 4.652 4.640 0.000 0.000 0.208 190 D C 0.834 177.155 176.300 0.034 0.000 0.962 190 D CA 0.151 54.171 54.000 0.033 0.000 0.865 190 D CB -0.083 40.722 40.800 0.008 0.000 0.939 190 D HN 0.427 nan 8.370 nan 0.000 0.510 191 L N 1.597 122.812 121.223 -0.013 0.000 2.653 191 L HA -0.056 4.284 4.340 0.000 0.000 0.288 191 L C 0.394 177.300 176.870 0.060 0.000 1.243 191 L CA 0.848 55.687 54.840 -0.001 0.000 0.906 191 L CB 0.003 42.050 42.059 -0.020 0.000 1.154 191 L HN 0.215 nan 8.230 nan 0.000 0.498 192 R N 3.556 124.110 120.500 0.091 0.000 2.765 192 R HA 0.438 4.778 4.340 0.000 0.000 0.277 192 R C -1.724 174.639 176.300 0.105 0.000 1.028 192 R CA -1.032 55.128 56.100 0.100 0.000 0.860 192 R CB 0.696 31.059 30.300 0.104 0.000 1.270 192 R HN 0.394 nan 8.270 nan 0.000 0.484 193 I N 2.509 123.129 120.570 0.085 0.000 2.395 193 I HA 0.201 4.371 4.170 0.000 0.000 0.289 193 I C 0.868 177.020 176.117 0.059 0.000 1.023 193 I CA -0.500 60.839 61.300 0.066 0.000 1.350 193 I CB 1.788 39.825 38.000 0.061 0.000 1.409 193 I HN 0.808 nan 8.210 nan 0.000 0.507 194 T N 2.961 117.543 114.554 0.047 0.000 2.788 194 T HA 0.234 4.584 4.350 0.000 0.000 0.287 194 T C -1.838 172.870 174.700 0.012 0.000 1.007 194 T CA -1.507 60.611 62.100 0.030 0.000 1.005 194 T CB 0.980 69.854 68.868 0.009 0.000 1.012 194 T HN 0.334 nan 8.240 nan 0.000 0.530 195 P HA 0.087 nan 4.420 nan 0.000 0.228 195 P C 0.751 178.043 177.300 -0.014 0.000 1.151 195 P CA 0.728 63.827 63.100 -0.003 0.000 0.770 195 P CB 0.068 31.763 31.700 -0.007 0.000 0.786 196 K N -1.968 118.419 120.400 -0.022 0.000 2.358 196 K HA 0.350 4.670 4.320 0.000 0.000 0.197 196 K C 1.139 177.716 176.600 -0.038 0.000 1.025 196 K CA 0.542 56.806 56.287 -0.038 0.000 1.104 196 K CB -0.194 32.275 32.500 -0.051 0.000 0.855 196 K HN 0.045 nan 8.250 nan 0.000 0.531 197 G N -0.188 108.600 108.800 -0.020 0.000 2.141 197 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 197 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 197 G C 0.098 174.983 174.900 -0.025 0.000 0.984 197 G CA 0.221 45.311 45.100 -0.016 0.000 0.660 197 G HN 0.245 nan 8.290 nan 0.000 0.525 198 S N -0.643 115.037 115.700 -0.034 0.000 2.767 198 S HA 0.893 5.364 4.470 0.000 0.000 0.300 198 S C 0.383 174.951 174.600 -0.054 0.000 1.123 198 S CA 0.104 58.263 58.200 -0.068 0.000 0.992 198 S CB 1.844 64.997 63.200 -0.077 0.000 1.138 198 S HN 1.596 nan 8.310 nan 0.000 0.550 199 A N 0.922 123.659 122.820 -0.139 0.000 2.330 199 A HA 0.755 5.075 4.320 0.000 0.000 0.327 199 A C -1.484 176.100 177.584 -0.000 0.000 1.155 199 A CA -0.402 51.587 52.037 -0.081 0.000 0.803 199 A CB 0.512 19.378 19.000 -0.224 0.000 1.208 199 A HN 0.731 nan 8.150 nan 0.000 0.477 200 Y N 1.273 121.588 120.300 0.025 0.000 2.534 200 Y HA 0.752 5.302 4.550 0.000 0.000 0.345 200 Y C -1.286 174.690 175.900 0.127 0.000 1.031 200 Y CA -1.262 56.881 58.100 0.072 0.000 1.022 200 Y CB 1.713 40.196 38.460 0.037 0.000 1.292 200 Y HN 0.790 nan 8.280 nan 0.000 0.459 201 I N 4.396 124.355 120.570 -1.018 0.000 2.731 201 I HA 0.140 4.310 4.170 0.000 0.000 0.289 201 I C -0.100 175.452 176.117 -0.942 0.000 1.399 201 I CA -0.095 60.732 61.300 -0.788 0.000 1.048 201 I CB 2.342 40.121 38.000 -0.369 0.000 1.345 201 I HN 0.818 nan 8.210 nan 0.000 0.425 202 T N 3.709 117.894 114.554 -0.615 0.000 2.720 202 T HA -0.088 4.262 4.350 0.000 0.000 0.268 202 T C 0.212 174.827 174.700 -0.141 0.000 1.037 202 T CA 1.404 63.376 62.100 -0.214 0.000 1.144 202 T CB -0.182 68.695 68.868 0.016 0.000 0.864 202 T HN 0.566 nan 8.240 nan 0.000 0.444 203 D N -0.598 119.715 120.400 -0.145 0.000 2.966 203 D HA 0.229 4.869 4.640 0.000 0.000 0.222 203 D C 0.620 176.858 176.300 -0.103 0.000 1.292 203 D CA -0.293 53.651 54.000 -0.094 0.000 0.907 203 D CB 2.160 42.930 40.800 -0.050 0.000 1.621 203 D HN -0.133 nan 8.370 nan 0.000 0.557 204 V N 2.493 122.352 119.914 -0.092 0.000 2.515 204 V HA 0.190 4.310 4.120 0.000 0.000 0.250 204 V C 1.502 177.581 176.094 -0.024 0.000 1.058 204 V CA 1.716 63.962 62.300 -0.091 0.000 1.064 204 V CB -1.046 30.766 31.823 -0.018 0.000 0.675 204 V HN 0.895 nan 8.190 nan 0.000 0.461 205 G N -0.430 108.376 108.800 0.010 0.000 2.466 205 G HA2 -0.113 3.847 3.960 0.000 0.000 0.316 205 G HA3 -0.113 3.847 3.960 0.000 0.000 0.316 205 G C -0.739 174.165 174.900 0.006 0.000 1.270 205 G CA -0.024 45.081 45.100 0.009 0.000 0.982 205 G HN 0.351 nan 8.290 nan 0.000 0.506 206 M N -0.874 118.694 119.600 -0.054 0.000 2.602 206 M HA 0.683 5.163 4.480 0.000 0.000 0.312 206 M C -0.918 175.325 176.300 -0.096 0.000 1.181 206 M CA -0.806 54.410 55.300 -0.141 0.000 0.910 206 M CB 2.089 34.471 32.600 -0.362 0.000 1.723 206 M HN 0.810 nan 8.290 nan 0.000 0.459 207 C N 3.717 122.968 119.300 -0.082 0.000 2.301 207 C HA 0.898 5.358 4.460 0.000 0.000 0.313 207 C C 0.493 175.459 174.990 -0.040 0.000 1.121 207 C CA -0.122 58.868 59.018 -0.046 0.000 1.507 207 C CB -0.741 26.984 27.740 -0.026 0.000 1.975 207 C HN 1.038 nan 8.230 nan 0.000 0.425 208 G N 3.831 112.596 108.800 -0.059 0.000 2.474 208 G HA2 0.492 4.452 3.960 0.000 0.000 0.234 208 G HA3 0.492 4.452 3.960 0.000 0.000 0.234 208 G C -3.358 171.492 174.900 -0.082 0.000 1.204 208 G CA -0.563 44.512 45.100 -0.041 0.000 0.939 208 G HN 0.225 nan 8.290 nan 0.000 0.491 209 P HA 0.280 nan 4.420 nan 0.000 0.266 209 P C 0.474 177.704 177.300 -0.117 0.000 1.193 209 P CA 0.937 63.970 63.100 -0.111 0.000 0.770 209 P CB 0.957 32.565 31.700 -0.155 0.000 0.836 210 G N 1.435 110.195 108.800 -0.067 0.000 2.849 210 G HA2 0.285 4.245 3.960 0.000 0.000 0.174 210 G HA3 0.285 4.245 3.960 0.000 0.000 0.174 210 G C -0.947 173.911 174.900 -0.069 0.000 1.370 210 G CA -0.507 44.566 45.100 -0.044 0.000 1.040 210 G HN 0.393 nan 8.290 nan 0.000 0.582 211 F N 1.066 120.922 119.950 -0.158 0.000 2.541 211 F HA 0.416 4.943 4.527 0.000 0.000 0.378 211 F C 1.225 176.790 175.800 -0.392 0.000 1.068 211 F CA 1.510 59.355 58.000 -0.259 0.000 1.199 211 F CB 0.705 39.547 39.000 -0.262 0.000 1.091 211 F HN 0.732 nan 8.300 nan 0.000 0.555 212 G N 2.674 111.083 108.800 -0.651 0.000 2.273 212 G HA2 -0.074 3.886 3.960 0.000 0.000 0.162 212 G HA3 -0.074 3.886 3.960 0.000 0.000 0.162 212 G C -0.183 174.637 174.900 -0.134 0.000 1.006 212 G CA -0.046 44.824 45.100 -0.382 0.000 0.704 212 G HN 1.099 nan 8.290 nan 0.000 0.487 213 S N -0.959 114.590 115.700 -0.251 0.000 2.634 213 S HA 0.790 5.260 4.470 0.000 0.000 0.296 213 S C -0.614 173.838 174.600 -0.247 0.000 1.104 213 S CA -0.543 57.542 58.200 -0.190 0.000 0.920 213 S CB 2.673 65.773 63.200 -0.165 0.000 1.111 213 S HN 0.911 nan 8.310 nan 0.000 0.493 214 V N 3.521 123.322 119.914 -0.188 0.000 2.277 214 V HA 0.365 4.485 4.120 0.000 0.000 0.269 214 V C 0.120 176.137 176.094 -0.128 0.000 1.036 214 V CA -0.610 61.594 62.300 -0.160 0.000 0.821 214 V CB -0.068 31.694 31.823 -0.102 0.000 1.052 214 V HN 0.905 nan 8.190 nan 0.000 0.462 215 I N 4.232 124.715 120.570 -0.145 0.000 6.028 215 I HA -0.280 3.890 4.170 0.000 0.000 0.126 215 I C 1.369 177.375 176.117 -0.185 0.000 1.818 215 I CA 1.379 62.629 61.300 -0.083 0.000 2.061 215 I CB -1.819 36.145 38.000 -0.060 0.000 3.422 215 I HN 0.989 nan 8.210 nan 0.000 0.176 216 G N -0.722 107.855 108.800 -0.371 0.000 2.238 216 G HA2 0.049 4.009 3.960 0.000 0.000 0.217 216 G HA3 0.049 4.009 3.960 0.000 0.000 0.217 216 G C 0.384 175.047 174.900 -0.395 0.000 0.996 216 G CA 0.195 44.816 45.100 -0.798 0.000 0.632 216 G HN 1.539 nan 8.290 nan 0.000 0.503 217 A N -0.029 122.733 122.820 -0.097 0.000 2.282 217 A HA 0.729 5.049 4.320 0.000 0.000 0.319 217 A C 0.253 177.837 177.584 -0.001 0.000 1.121 217 A CA 0.366 52.465 52.037 0.103 0.000 0.836 217 A CB 0.589 19.734 19.000 0.241 0.000 1.146 217 A HN 1.057 nan 8.150 nan 0.000 0.494 218 N N 1.024 119.727 118.700 0.006 0.000 2.454 218 N HA 0.163 4.903 4.740 0.000 0.000 0.260 218 N C -1.955 173.500 175.510 -0.092 0.000 1.218 218 N CA -1.026 52.007 53.050 -0.028 0.000 0.904 218 N CB 0.735 39.210 38.487 -0.021 0.000 1.065 218 N HN 0.190 nan 8.380 nan 0.000 0.462 219 P HA -0.161 nan 4.420 nan 0.000 0.218 219 P C 0.823 177.929 177.300 -0.322 0.000 1.148 219 P CA 0.999 63.846 63.100 -0.421 0.000 0.822 219 P CB 0.153 31.226 31.700 -1.044 0.000 0.784 220 E N -0.123 119.975 120.200 -0.170 0.000 2.033 220 E HA -0.312 4.038 4.350 0.000 0.000 0.199 220 E C 1.890 178.465 176.600 -0.043 0.000 1.011 220 E CA 1.592 57.980 56.400 -0.021 0.000 0.815 220 E CB -0.228 29.517 29.700 0.076 0.000 0.755 220 E HN 0.108 nan 8.360 nan 0.000 0.451 221 Q N 0.188 119.945 119.800 -0.071 0.000 2.124 221 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 221 Q C 2.173 178.131 176.000 -0.070 0.000 0.977 221 Q CA 1.534 57.285 55.803 -0.086 0.000 0.850 221 Q CB -0.548 28.108 28.738 -0.136 0.000 0.901 221 Q HN 0.166 nan 8.270 nan 0.000 0.429 222 S N -0.378 115.291 115.700 -0.053 0.000 2.348 222 S HA -0.139 4.331 4.470 0.000 0.000 0.221 222 S C 1.737 176.379 174.600 0.071 0.000 1.033 222 S CA 0.960 59.155 58.200 -0.009 0.000 1.010 222 S CB -0.187 63.033 63.200 0.034 0.000 0.891 222 S HN 0.265 nan 8.310 nan 0.000 0.442 223 I N 2.023 122.619 120.570 0.043 0.000 2.208 223 I HA -0.089 4.081 4.170 0.000 0.000 0.245 223 I C 2.685 178.843 176.117 0.068 0.000 1.097 223 I CA 1.160 62.511 61.300 0.086 0.000 1.363 223 I CB -0.493 37.519 38.000 0.021 0.000 1.051 223 I HN 0.181 nan 8.210 nan 0.000 0.413 224 R N -0.180 120.327 120.500 0.011 0.000 2.081 224 R HA -0.139 4.201 4.340 0.000 0.000 0.235 224 R C 2.247 178.522 176.300 -0.041 0.000 1.131 224 R CA 1.214 57.310 56.100 -0.007 0.000 0.960 224 R CB -1.250 29.040 30.300 -0.017 0.000 0.856 224 R HN 0.299 nan 8.270 nan 0.000 0.436 225 L N 0.121 121.275 121.223 -0.114 0.000 1.989 225 L HA -0.127 4.213 4.340 0.000 0.000 0.211 225 L C 1.848 178.563 176.870 -0.259 0.000 1.071 225 L CA 1.800 56.491 54.840 -0.249 0.000 0.749 225 L CB -0.593 41.196 42.059 -0.450 0.000 0.890 225 L HN -0.007 nan 8.230 nan 0.000 0.431 226 F N -1.627 118.305 119.950 -0.031 0.000 2.699 226 F HA -0.053 4.474 4.527 0.000 0.000 0.298 226 F C 2.097 177.880 175.800 -0.028 0.000 1.154 226 F CA 0.410 58.391 58.000 -0.031 0.000 1.457 226 F CB -0.847 38.131 39.000 -0.038 0.000 1.106 226 F HN 0.213 nan 8.300 nan 0.000 0.585 227 C N -1.206 118.159 119.300 0.107 0.000 3.434 227 C HA 0.428 4.888 4.460 0.000 0.000 0.227 227 C C 2.942 177.946 174.990 0.022 0.000 2.110 227 C CA 0.638 59.689 59.018 0.055 0.000 1.357 227 C CB -0.883 26.876 27.740 0.031 0.000 1.454 227 C HN 0.352 nan 8.230 nan 0.000 0.755 228 A N -0.320 122.504 122.820 0.006 0.000 1.930 228 A HA 0.322 4.642 4.320 0.000 0.000 0.217 228 A C 1.829 179.407 177.584 -0.010 0.000 1.175 228 A CA 2.276 54.312 52.037 -0.002 0.000 0.627 228 A CB -1.017 17.981 19.000 -0.003 0.000 0.815 228 A HN 1.675 nan 8.150 nan 0.000 0.443 229 G N -1.137 107.647 108.800 -0.026 0.000 2.163 229 G HA2 -0.162 3.799 3.960 0.000 0.000 0.213 229 G HA3 -0.162 3.799 3.960 0.000 0.000 0.213 229 G C 0.438 175.310 174.900 -0.047 0.000 0.991 229 G CA 0.663 45.736 45.100 -0.045 0.000 0.653 229 G HN 1.600 nan 8.290 nan 0.000 0.518 230 S N 0.014 115.693 115.700 -0.036 0.000 2.558 230 S HA 0.360 4.830 4.470 0.000 0.000 0.288 230 S C 1.050 175.629 174.600 -0.034 0.000 1.318 230 S CA 0.550 58.737 58.200 -0.022 0.000 1.056 230 S CB 0.912 64.107 63.200 -0.009 0.000 0.853 230 S HN 1.068 nan 8.310 nan 0.000 0.505 231 R N 0.812 121.307 120.500 -0.009 0.000 2.893 231 R HA 0.187 4.527 4.340 0.000 0.000 0.317 231 R C -0.190 176.133 176.300 0.038 0.000 1.239 231 R CA -0.556 55.543 56.100 -0.002 0.000 1.128 231 R CB -0.416 29.889 30.300 0.008 0.000 1.377 231 R HN 0.847 nan 8.270 nan 0.000 0.583 232 E N 2.388 122.610 120.200 0.037 0.000 2.417 232 E HA -0.060 4.290 4.350 0.000 0.000 0.261 232 E C -0.215 176.417 176.600 0.053 0.000 1.000 232 E CA -0.724 55.735 56.400 0.099 0.000 0.919 232 E CB 0.389 30.124 29.700 0.058 0.000 0.955 232 E HN 0.394 nan 8.360 nan 0.000 0.455 233 H N 2.825 121.923 119.070 0.048 0.000 3.192 233 H HA -0.195 4.361 4.556 0.000 0.000 0.304 233 H C -0.357 175.027 175.328 0.093 0.000 0.961 233 H CA 0.082 56.179 56.048 0.081 0.000 1.342 233 H CB -0.307 29.475 29.762 0.033 0.000 1.242 233 H HN 0.586 nan 8.280 nan 0.000 0.583 234 F N 0.777 120.685 119.950 -0.070 0.000 2.380 234 F HA 0.533 5.060 4.527 0.000 0.000 0.325 234 F C -0.101 175.663 175.800 -0.062 0.000 1.136 234 F CA -1.102 56.836 58.000 -0.104 0.000 1.171 234 F CB 0.808 39.783 39.000 -0.041 0.000 1.230 234 F HN 0.753 nan 8.300 nan 0.000 0.554 235 E N 2.230 122.064 120.200 -0.610 0.000 2.292 235 E HA 0.480 4.830 4.350 0.000 0.000 0.272 235 E C -1.636 174.759 176.600 -0.343 0.000 0.881 235 E CA -1.113 54.927 56.400 -0.601 0.000 0.754 235 E CB 2.397 31.939 29.700 -0.263 0.000 1.201 235 E HN 0.689 nan 8.360 nan 0.000 0.425 236 V N 2.846 122.607 119.914 -0.256 0.000 2.585 236 V HA 0.039 4.159 4.120 0.000 0.000 0.296 236 V C 0.529 176.666 176.094 0.071 0.000 1.035 236 V CA 0.180 62.537 62.300 0.095 0.000 1.084 236 V CB 1.214 33.116 31.823 0.132 0.000 0.953 236 V HN 0.631 nan 8.190 nan 0.000 0.483 237 S N 3.905 119.662 115.700 0.095 0.000 2.584 237 S HA 0.319 4.789 4.470 0.000 0.000 0.273 237 S C 0.570 175.194 174.600 0.040 0.000 1.311 237 S CA -0.489 57.733 58.200 0.038 0.000 1.034 237 S CB 0.621 63.815 63.200 -0.010 0.000 0.939 237 S HN 0.756 nan 8.310 nan 0.000 0.513 238 K N 2.251 122.675 120.400 0.039 0.000 2.414 238 K HA 0.223 4.543 4.320 0.000 0.000 0.204 238 K C -0.340 176.283 176.600 0.039 0.000 1.026 238 K CA -0.212 56.095 56.287 0.034 0.000 1.108 238 K CB 0.240 32.761 32.500 0.035 0.000 0.855 238 K HN 0.542 nan 8.250 nan 0.000 0.517 239 C N 2.228 121.554 119.300 0.043 0.000 2.322 239 C HA 0.499 4.959 4.460 0.000 0.000 0.343 239 C C 1.316 176.327 174.990 0.036 0.000 1.190 239 C CA 0.386 59.440 59.018 0.061 0.000 1.704 239 C CB -1.882 25.915 27.740 0.095 0.000 2.293 239 C HN 0.862 nan 8.230 nan 0.000 0.523 240 G N 4.728 113.553 108.800 0.042 0.000 2.591 240 G HA2 0.306 4.266 3.960 0.000 0.000 0.278 240 G HA3 0.306 4.266 3.960 0.000 0.000 0.278 240 G C -0.234 174.671 174.900 0.009 0.000 1.293 240 G CA -0.027 45.092 45.100 0.031 0.000 0.930 240 G HN 2.308 nan 8.290 nan 0.000 0.562 241 A N -1.052 121.771 122.820 0.005 0.000 2.597 241 A HA 0.849 5.169 4.320 0.000 0.000 0.292 241 A C -0.568 177.011 177.584 -0.008 0.000 1.057 241 A CA 0.690 52.722 52.037 -0.009 0.000 0.674 241 A CB 1.418 20.416 19.000 -0.004 0.000 1.278 241 A HN 2.030 nan 8.150 nan 0.000 0.416 242 Q N 1.015 120.803 119.800 -0.020 0.000 2.377 242 Q HA 0.763 5.103 4.340 0.000 0.000 0.279 242 Q C -1.883 174.107 176.000 -0.017 0.000 1.049 242 Q CA -0.897 54.897 55.803 -0.015 0.000 0.825 242 Q CB 2.258 30.983 28.738 -0.021 0.000 1.401 242 Q HN 0.892 nan 8.270 nan 0.000 0.404 243 L N 2.701 123.922 121.223 -0.003 0.000 2.381 243 L HA 0.632 4.972 4.340 0.000 0.000 0.274 243 L C -1.776 175.098 176.870 0.008 0.000 0.988 243 L CA -0.218 54.623 54.840 0.002 0.000 0.824 243 L CB 1.631 43.700 42.059 0.015 0.000 1.263 243 L HN 0.893 nan 8.230 nan 0.000 0.410 244 N N 3.515 122.217 118.700 0.005 0.000 2.295 244 N HA 0.801 5.541 4.740 0.000 0.000 0.293 244 N C -0.481 175.042 175.510 0.022 0.000 1.040 244 N CA -0.303 52.753 53.050 0.009 0.000 0.840 244 N CB 2.720 41.205 38.487 -0.004 0.000 1.468 244 N HN 0.896 nan 8.380 nan 0.000 0.478 245 G N -0.208 108.607 108.800 0.024 0.000 2.619 245 G HA2 0.568 4.528 3.960 0.000 0.000 0.305 245 G HA3 0.568 4.528 3.960 0.000 0.000 0.305 245 G C -1.807 173.090 174.900 -0.006 0.000 1.330 245 G CA -0.298 44.826 45.100 0.041 0.000 0.789 245 G HN 0.276 nan 8.290 nan 0.000 0.487 246 V N 0.364 120.278 119.914 0.000 0.000 2.686 246 V HA 0.580 4.700 4.120 0.000 0.000 0.306 246 V C -1.290 174.881 176.094 0.128 0.000 1.065 246 V CA -0.633 61.636 62.300 -0.052 0.000 0.894 246 V CB 1.666 33.227 31.823 -0.437 0.000 1.004 246 V HN 0.812 nan 8.190 nan 0.000 0.424 247 F N 7.358 127.270 119.950 -0.064 0.000 2.421 247 F HA 0.892 5.419 4.527 0.000 0.000 0.337 247 F C -0.950 174.947 175.800 0.163 0.000 1.105 247 F CA -0.828 57.084 58.000 -0.147 0.000 1.049 247 F CB 1.192 39.716 39.000 -0.793 0.000 1.139 247 F HN 0.481 nan 8.300 nan 0.000 0.479 248 F N 3.140 122.481 119.950 -1.015 0.000 2.628 248 F HA 0.549 5.076 4.527 0.000 0.000 0.309 248 F C -1.797 173.635 175.800 -0.614 0.000 1.108 248 F CA -1.172 56.392 58.000 -0.728 0.000 0.971 248 F CB 1.272 40.176 39.000 -0.160 0.000 1.279 248 F HN 0.605 nan 8.300 nan 0.000 0.441 249 E N 2.626 122.636 120.200 -0.316 0.000 2.234 249 E HA 0.704 5.054 4.350 0.000 0.000 0.266 249 E C -1.730 174.942 176.600 0.120 0.000 0.877 249 E CA -0.951 55.395 56.400 -0.091 0.000 0.758 249 E CB 2.464 32.159 29.700 -0.008 0.000 1.170 249 E HN 0.561 nan 8.360 nan 0.000 0.415 250 V N 1.616 121.648 119.914 0.195 0.000 3.561 250 V HA 0.360 4.480 4.120 0.000 0.000 0.290 250 V C -0.167 176.007 176.094 0.133 0.000 1.052 250 V CA -0.602 61.810 62.300 0.187 0.000 0.973 250 V CB 1.395 33.363 31.823 0.241 0.000 1.243 250 V HN 0.892 nan 8.190 nan 0.000 0.432 251 D N -0.866 119.599 120.400 0.108 0.000 2.476 251 D HA 0.264 4.904 4.640 0.000 0.000 0.251 251 D C 0.508 176.853 176.300 0.076 0.000 1.291 251 D CA -0.342 53.708 54.000 0.084 0.000 0.939 251 D CB 1.927 42.767 40.800 0.066 0.000 1.221 251 D HN 0.153 nan 8.370 nan 0.000 0.567 252 V N 3.994 123.956 119.914 0.080 0.000 2.453 252 V HA -0.250 3.870 4.120 0.000 0.000 0.252 252 V C 2.117 178.238 176.094 0.045 0.000 1.068 252 V CA 1.485 63.826 62.300 0.068 0.000 1.070 252 V CB -0.418 31.446 31.823 0.069 0.000 0.664 252 V HN 0.588 nan 8.190 nan 0.000 0.461 253 N N 0.756 119.480 118.700 0.040 0.000 2.092 253 N HA -0.113 4.627 4.740 0.000 0.000 0.189 253 N C 2.093 177.616 175.510 0.022 0.000 1.040 253 N CA 2.242 55.308 53.050 0.027 0.000 0.845 253 N CB -0.566 37.937 38.487 0.026 0.000 1.017 253 N HN 0.678 nan 8.380 nan 0.000 0.426 254 T N -0.407 114.161 114.554 0.025 0.000 3.067 254 T HA -0.002 4.348 4.350 0.000 0.000 0.261 254 T C 0.864 175.572 174.700 0.014 0.000 1.110 254 T CA 0.479 62.588 62.100 0.016 0.000 1.113 254 T CB -0.216 68.663 68.868 0.018 0.000 0.917 254 T HN 0.474 nan 8.240 nan 0.000 0.499 255 K N 0.765 121.182 120.400 0.028 0.000 3.077 255 K HA -0.188 4.132 4.320 0.000 0.000 0.264 255 K C -0.891 175.722 176.600 0.021 0.000 1.008 255 K CA 0.783 57.090 56.287 0.032 0.000 0.740 255 K CB -1.866 30.646 32.500 0.020 0.000 1.273 255 K HN 0.311 nan 8.250 nan 0.000 0.477 256 K N 0.754 121.172 120.400 0.029 0.000 2.267 256 K HA 0.428 4.748 4.320 0.000 0.000 0.246 256 K C 0.054 176.683 176.600 0.048 0.000 0.954 256 K CA -0.994 55.305 56.287 0.021 0.000 0.824 256 K CB 2.114 34.623 32.500 0.015 0.000 1.167 256 K HN 0.072 nan 8.250 nan 0.000 0.431 257 V N 3.644 123.583 119.914 0.042 0.000 2.572 257 V HA 0.108 4.228 4.120 0.000 0.000 0.291 257 V C 1.569 177.710 176.094 0.079 0.000 1.039 257 V CA 0.207 62.555 62.300 0.079 0.000 1.055 257 V CB 0.430 32.286 31.823 0.055 0.000 0.969 257 V HN 0.650 nan 8.190 nan 0.000 0.482 258 I N 3.253 123.883 120.570 0.100 0.000 3.854 258 I HA 0.235 4.405 4.170 0.000 0.000 0.312 258 I C 0.799 176.985 176.117 0.117 0.000 1.273 258 I CA 0.416 61.774 61.300 0.097 0.000 1.298 258 I CB 0.347 38.406 38.000 0.098 0.000 1.071 258 I HN 0.603 nan 8.210 nan 0.000 0.428 259 K N 0.905 121.383 120.400 0.129 0.000 2.578 259 K HA 0.397 4.717 4.320 0.000 0.000 0.269 259 K C -1.265 175.426 176.600 0.151 0.000 0.941 259 K CA -0.470 55.918 56.287 0.169 0.000 0.847 259 K CB 2.016 34.671 32.500 0.258 0.000 1.397 259 K HN -0.017 nan 8.250 nan 0.000 0.422 260 T N -0.733 113.942 114.554 0.201 0.000 2.932 260 T HA 0.532 4.882 4.350 0.000 0.000 0.318 260 T C -1.415 173.441 174.700 0.261 0.000 1.265 260 T CA -0.801 61.419 62.100 0.199 0.000 1.036 260 T CB 1.763 70.718 68.868 0.145 0.000 1.209 260 T HN 0.605 nan 8.240 nan 0.000 0.484 261 E N 0.634 121.006 120.200 0.287 0.000 2.335 261 E HA 0.566 4.916 4.350 0.000 0.000 0.280 261 E C -1.041 175.651 176.600 0.153 0.000 0.918 261 E CA -0.972 55.573 56.400 0.242 0.000 0.765 261 E CB 2.090 31.993 29.700 0.338 0.000 1.218 261 E HN 1.093 nan 8.360 nan 0.000 0.425 262 A N 4.701 127.581 122.820 0.101 0.000 2.401 262 A HA 0.481 4.801 4.320 0.000 0.000 0.259 262 A C -0.235 177.400 177.584 0.085 0.000 1.103 262 A CA -0.139 51.930 52.037 0.053 0.000 0.789 262 A CB 0.132 19.149 19.000 0.029 0.000 1.035 262 A HN 0.549 nan 8.150 nan 0.000 0.491 263 I N 2.217 122.827 120.570 0.066 0.000 2.362 263 I HA 0.520 4.690 4.170 0.000 0.000 0.289 263 I C 0.308 176.464 176.117 0.065 0.000 0.994 263 I CA -0.278 61.081 61.300 0.099 0.000 1.158 263 I CB 1.412 39.475 38.000 0.105 0.000 1.315 263 I HN 0.829 nan 8.210 nan 0.000 0.451 264 R N 7.471 128.009 120.500 0.064 0.000 2.564 264 R HA 0.740 5.080 4.340 0.000 0.000 0.284 264 R C -2.117 174.204 176.300 0.035 0.000 1.031 264 R CA -0.491 55.633 56.100 0.040 0.000 0.904 264 R CB 1.806 32.123 30.300 0.029 0.000 1.199 264 R HN 0.653 nan 8.270 nan 0.000 0.443 265 I N 4.436 125.021 120.570 0.026 0.000 2.569 265 I HA 0.400 4.570 4.170 0.000 0.000 0.290 265 I C -1.009 175.116 176.117 0.013 0.000 1.088 265 I CA -1.163 60.149 61.300 0.020 0.000 1.047 265 I CB 2.445 40.458 38.000 0.022 0.000 1.237 265 I HN 0.311 nan 8.210 nan 0.000 0.421 266 V N 5.231 125.150 119.914 0.010 0.000 2.588 266 V HA 0.454 4.574 4.120 0.000 0.000 0.304 266 V C -0.616 175.482 176.094 0.007 0.000 1.042 266 V CA -0.636 61.669 62.300 0.009 0.000 0.877 266 V CB 2.202 34.030 31.823 0.009 0.000 0.996 266 V HN 0.584 nan 8.190 nan 0.000 0.425 267 E N 2.746 122.952 120.200 0.011 0.000 2.182 267 E HA 0.420 4.770 4.350 0.000 0.000 0.258 267 E C -1.275 175.338 176.600 0.021 0.000 0.879 267 E CA -0.651 55.757 56.400 0.013 0.000 0.754 267 E CB 2.108 31.816 29.700 0.013 0.000 1.162 267 E HN 0.589 nan 8.360 nan 0.000 0.419 268 D N 1.337 121.748 120.400 0.019 0.000 2.313 268 D HA 0.195 4.835 4.640 0.000 0.000 0.247 268 D C -0.503 175.829 176.300 0.053 0.000 1.094 268 D CA 0.074 54.095 54.000 0.034 0.000 0.925 268 D CB 1.276 42.082 40.800 0.010 0.000 1.188 268 D HN 0.205 nan 8.370 nan 0.000 0.430 269 D N 0.767 121.220 120.400 0.088 0.000 2.408 269 D HA 0.178 4.818 4.640 0.000 0.000 0.243 269 D C -1.687 174.691 176.300 0.130 0.000 1.075 269 D CA -1.940 52.118 54.000 0.097 0.000 0.832 269 D CB 2.305 43.167 40.800 0.103 0.000 1.162 269 D HN -0.018 nan 8.370 nan 0.000 0.515 270 P HA -0.179 nan 4.420 nan 0.000 0.219 270 P C 1.111 178.461 177.300 0.083 0.000 1.146 270 P CA 0.751 63.898 63.100 0.079 0.000 0.808 270 P CB 0.313 32.039 31.700 0.044 0.000 0.779 271 R N -0.595 119.959 120.500 0.090 0.000 2.241 271 R HA -0.185 4.155 4.340 0.000 0.000 0.224 271 R C 2.263 178.625 176.300 0.104 0.000 1.101 271 R CA 1.062 57.208 56.100 0.076 0.000 0.995 271 R CB -1.907 28.437 30.300 0.074 0.000 0.870 271 R HN 0.155 nan 8.270 nan 0.000 0.463 272 Y N 0.882 121.216 120.300 0.058 0.000 2.373 272 Y HA 0.096 4.646 4.550 0.000 0.000 0.293 272 Y C 1.459 177.389 175.900 0.049 0.000 1.129 272 Y CA 0.973 59.126 58.100 0.088 0.000 1.226 272 Y CB 0.076 38.635 38.460 0.164 0.000 1.000 272 Y HN 0.060 nan 8.280 nan 0.000 0.549 273 L N 1.101 122.255 121.223 -0.116 0.000 2.265 273 L HA -0.201 4.139 4.340 0.000 0.000 0.215 273 L C 2.264 179.004 176.870 -0.217 0.000 1.117 273 L CA 1.791 56.512 54.840 -0.198 0.000 0.782 273 L CB -0.550 41.478 42.059 -0.051 0.000 0.914 273 L HN 0.306 nan 8.230 nan 0.000 0.441 274 K N -0.601 119.696 120.400 -0.172 0.000 2.426 274 K HA 0.007 4.327 4.320 0.000 0.000 0.193 274 K C 0.684 177.152 176.600 -0.220 0.000 1.028 274 K CA -0.039 56.157 56.287 -0.151 0.000 1.047 274 K CB 0.159 32.606 32.500 -0.088 0.000 0.821 274 K HN 0.107 nan 8.250 nan 0.000 0.513 275 Q N 2.499 122.093 119.800 -0.344 0.000 2.327 275 Q HA 0.037 4.377 4.340 0.000 0.000 0.254 275 Q C -0.795 174.908 176.000 -0.495 0.000 0.952 275 Q CA 0.233 55.728 55.803 -0.513 0.000 0.884 275 Q CB 1.229 29.518 28.738 -0.748 0.000 1.224 275 Q HN 0.355 nan 8.270 nan 0.000 0.422 276 D N 1.962 122.082 120.400 -0.466 0.000 2.772 276 D HA 0.028 4.668 4.640 0.000 0.000 0.326 276 D C -0.427 175.805 176.300 -0.113 0.000 1.207 276 D CA -0.258 53.610 54.000 -0.220 0.000 0.777 276 D CB -0.532 40.207 40.800 -0.102 0.000 1.169 276 D HN 0.608 nan 8.370 nan 0.000 0.506 277 Y N -0.437 119.913 120.300 0.083 0.000 2.483 277 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 277 Y C 1.898 177.871 175.900 0.122 0.000 1.143 277 Y CA 0.311 58.467 58.100 0.093 0.000 1.289 277 Y CB -0.293 38.226 38.460 0.097 0.000 0.983 277 Y HN 0.234 nan 8.280 nan 0.000 0.556 278 F N 1.666 121.692 119.950 0.127 0.000 2.192 278 F HA -0.243 4.284 4.527 0.000 0.000 0.301 278 F C 1.070 176.909 175.800 0.065 0.000 1.079 278 F CA 1.232 59.283 58.000 0.084 0.000 1.303 278 F CB -0.322 38.705 39.000 0.045 0.000 1.024 278 F HN -0.020 nan 8.300 nan 0.000 0.494 279 N N 3.128 121.896 118.700 0.114 0.000 3.127 279 N HA 0.044 4.785 4.740 0.000 0.000 0.317 279 N C -0.457 175.038 175.510 -0.025 0.000 1.242 279 N CA 0.009 53.064 53.050 0.009 0.000 1.203 279 N CB -0.574 37.955 38.487 0.070 0.000 1.462 279 N HN 0.261 nan 8.380 nan 0.000 0.546 280 L N -0.706 120.452 121.223 -0.108 0.000 3.022 280 L HA 0.059 4.399 4.340 0.000 0.000 0.303 280 L C 0.166 177.017 176.870 -0.030 0.000 1.081 280 L CA 0.798 55.602 54.840 -0.061 0.000 1.164 280 L CB -1.271 40.720 42.059 -0.113 0.000 1.559 280 L HN 0.140 nan 8.230 nan 0.000 0.422 281 I N 0.000 120.619 120.570 0.082 0.000 2.984 281 I HA 0.000 4.170 4.170 0.000 0.000 0.288 281 I CA 0.000 61.390 61.300 0.150 0.000 1.566 281 I CB 0.000 38.137 38.000 0.229 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494