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 3cd1_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFISTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNESNVYI DATA SEQUENCE MADKQKNGIK ANFKTRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TCSALSKDPN EKRDHMVLLE FVTAAGIT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 3 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 4 G N 2.365 111.161 108.800 -0.007 0.000 2.469 4 G HA2 -0.304 3.656 3.960 -0.002 0.000 0.220 4 G HA3 -0.304 3.656 3.960 -0.002 0.000 0.220 4 G C 1.488 176.483 174.900 0.157 0.000 1.136 4 G CA 1.794 46.928 45.100 0.056 0.000 0.759 4 G HN 0.835 nan 8.290 nan 0.000 0.562 5 E N 0.716 120.967 120.200 0.085 0.000 2.209 5 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 5 E C 1.876 178.574 176.600 0.163 0.000 0.993 5 E CA 1.278 57.751 56.400 0.122 0.000 0.819 5 E CB -0.428 29.273 29.700 0.002 0.000 0.745 5 E HN 0.592 nan 8.360 nan 0.000 0.477 6 E N 0.847 121.089 120.200 0.070 0.000 2.338 6 E HA -0.066 4.283 4.350 -0.002 0.000 0.197 6 E C 1.945 178.536 176.600 -0.015 0.000 1.007 6 E CA 0.539 56.953 56.400 0.023 0.000 0.849 6 E CB -0.100 29.589 29.700 -0.020 0.000 0.774 6 E HN 0.360 nan 8.360 nan 0.000 0.506 7 L N -0.382 120.809 121.223 -0.054 0.000 2.551 7 L HA -0.032 4.307 4.340 -0.002 0.000 0.228 7 L C 0.921 177.567 176.870 -0.373 0.000 1.153 7 L CA 0.549 55.199 54.840 -0.317 0.000 0.851 7 L CB 0.064 41.745 42.059 -0.630 0.000 0.959 7 L HN 0.110 nan 8.230 nan 0.000 0.451 8 F N -1.764 118.209 119.950 0.037 0.000 2.683 8 F HA 0.055 4.582 4.527 -0.001 0.000 0.306 8 F C 2.191 178.039 175.800 0.080 0.000 1.102 8 F CA 0.119 58.174 58.000 0.090 0.000 1.244 8 F CB -0.082 38.938 39.000 0.032 0.000 1.029 8 F HN -0.017 nan 8.300 nan 0.000 0.545 9 T N -2.592 112.055 114.554 0.154 0.000 3.035 9 T HA 0.208 4.558 4.350 -0.002 0.000 0.268 9 T C 1.220 175.979 174.700 0.097 0.000 1.109 9 T CA 0.839 62.998 62.100 0.100 0.000 1.119 9 T CB -0.220 68.679 68.868 0.053 0.000 0.900 9 T HN 0.187 nan 8.240 nan 0.000 0.503 10 G N 0.409 109.275 108.800 0.109 0.000 3.075 10 G HA2 0.566 4.526 3.960 -0.002 0.000 0.253 10 G HA3 0.566 4.526 3.960 -0.002 0.000 0.253 10 G C -1.089 173.905 174.900 0.156 0.000 1.353 10 G CA -0.796 44.372 45.100 0.115 0.000 1.051 10 G HN 0.212 nan 8.290 nan 0.000 0.553 11 V N 0.211 120.200 119.914 0.126 0.000 2.508 11 V HA 0.355 4.474 4.120 -0.002 0.000 0.281 11 V C -0.064 176.092 176.094 0.103 0.000 1.041 11 V CA -0.226 62.141 62.300 0.112 0.000 1.016 11 V CB 0.980 32.842 31.823 0.066 0.000 0.984 11 V HN 0.369 nan 8.190 nan 0.000 0.478 12 V N 7.831 127.824 119.914 0.132 0.000 2.448 12 V HA 0.417 4.536 4.120 -0.002 0.000 0.295 12 V C -2.242 173.883 176.094 0.051 0.000 1.025 12 V CA -1.929 60.464 62.300 0.155 0.000 0.859 12 V CB 2.109 34.144 31.823 0.354 0.000 0.988 12 V HN 0.735 nan 8.190 nan 0.000 0.431 13 P HA 0.403 nan 4.420 nan 0.000 0.275 13 P C -0.871 176.415 177.300 -0.025 0.000 1.228 13 P CA 0.005 63.094 63.100 -0.019 0.000 0.786 13 P CB 0.963 32.661 31.700 -0.004 0.000 0.927 14 I N 2.409 122.934 120.570 -0.075 0.000 2.545 14 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 14 I C -0.167 175.916 176.117 -0.057 0.000 1.040 14 I CA -0.882 60.380 61.300 -0.063 0.000 1.068 14 I CB 1.813 39.741 38.000 -0.120 0.000 1.251 14 I HN 0.060 nan 8.210 nan 0.000 0.424 15 L N 6.254 127.462 121.223 -0.024 0.000 2.365 15 L HA 0.698 5.037 4.340 -0.002 0.000 0.273 15 L C -0.972 175.922 176.870 0.039 0.000 1.000 15 L CA -0.959 53.878 54.840 -0.005 0.000 0.819 15 L CB 2.262 44.320 42.059 -0.002 0.000 1.284 15 L HN 0.237 nan 8.230 nan 0.000 0.418 16 V N 1.947 121.913 119.914 0.085 0.000 2.588 16 V HA 0.513 4.632 4.120 -0.002 0.000 0.304 16 V C -0.643 175.544 176.094 0.155 0.000 1.042 16 V CA -0.648 61.748 62.300 0.160 0.000 0.877 16 V CB 2.127 34.151 31.823 0.336 0.000 0.996 16 V HN 0.631 nan 8.190 nan 0.000 0.425 17 E N 4.313 124.581 120.200 0.114 0.000 2.241 17 E HA 0.530 4.879 4.350 -0.002 0.000 0.263 17 E C -1.339 175.299 176.600 0.064 0.000 0.882 17 E CA -0.414 56.039 56.400 0.089 0.000 0.769 17 E CB 3.067 32.800 29.700 0.054 0.000 1.185 17 E HN 0.644 nan 8.360 nan 0.000 0.415 18 L N 2.342 123.598 121.223 0.055 0.000 2.365 18 L HA 0.518 4.857 4.340 -0.002 0.000 0.273 18 L C -1.125 175.691 176.870 -0.090 0.000 1.000 18 L CA -0.669 54.166 54.840 -0.009 0.000 0.819 18 L CB 1.817 43.880 42.059 0.007 0.000 1.284 18 L HN 0.263 nan 8.230 nan 0.000 0.418 19 D N 3.036 123.345 120.400 -0.152 0.000 2.308 19 D HA 0.676 5.315 4.640 -0.002 0.000 0.242 19 D C -0.459 175.591 176.300 -0.418 0.000 1.059 19 D CA -0.035 53.818 54.000 -0.245 0.000 0.830 19 D CB 1.963 42.676 40.800 -0.146 0.000 1.161 19 D HN 0.722 nan 8.370 nan 0.000 0.494 20 G N 1.920 110.242 108.800 -0.796 0.000 2.519 20 G HA2 0.495 4.454 3.960 -0.002 0.000 0.307 20 G HA3 0.495 4.454 3.960 -0.002 0.000 0.307 20 G C -1.531 172.933 174.900 -0.728 0.000 1.266 20 G CA -0.629 43.821 45.100 -1.083 0.000 0.970 20 G HN 0.424 nan 8.290 nan 0.000 0.481 21 D N 0.661 120.880 120.400 -0.301 0.000 2.478 21 D HA 0.367 5.006 4.640 -0.002 0.000 0.240 21 D C -1.251 175.110 176.300 0.102 0.000 1.364 21 D CA -0.258 53.723 54.000 -0.031 0.000 0.987 21 D CB 1.867 42.646 40.800 -0.034 0.000 1.328 21 D HN 0.174 nan 8.370 nan 0.000 0.584 22 V N 4.580 124.634 119.914 0.233 0.000 2.378 22 V HA 0.308 4.427 4.120 -0.002 0.000 0.288 22 V C 0.313 176.550 176.094 0.238 0.000 1.016 22 V CA -0.788 61.629 62.300 0.194 0.000 0.840 22 V CB 1.087 32.931 31.823 0.035 0.000 0.994 22 V HN 0.676 nan 8.190 nan 0.000 0.431 23 N N 4.174 123.020 118.700 0.244 0.000 2.721 23 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 23 N C 1.183 176.750 175.510 0.095 0.000 1.072 23 N CA 1.769 54.948 53.050 0.215 0.000 0.710 23 N CB -0.994 37.660 38.487 0.278 0.000 0.993 23 N HN 1.424 nan 8.380 nan 0.000 0.547 24 G N -2.216 106.616 108.800 0.053 0.000 2.205 24 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.261 24 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.261 24 G C -0.156 174.678 174.900 -0.109 0.000 0.980 24 G CA 0.462 45.529 45.100 -0.055 0.000 0.632 24 G HN 0.706 nan 8.290 nan 0.000 0.533 25 H N 1.752 120.857 119.070 0.057 0.000 2.864 25 H HA 0.489 5.044 4.556 -0.001 0.000 0.281 25 H C 0.431 175.855 175.328 0.160 0.000 1.093 25 H CA -0.050 56.043 56.048 0.074 0.000 1.453 25 H CB 0.744 30.525 29.762 0.032 0.000 1.462 25 H HN 0.044 nan 8.280 nan 0.000 0.480 26 K N 4.447 124.965 120.400 0.197 0.000 2.174 26 K HA 0.350 4.669 4.320 -0.002 0.000 0.275 26 K C -0.472 176.269 176.600 0.235 0.000 1.015 26 K CA -0.450 55.912 56.287 0.125 0.000 0.933 26 K CB 1.161 33.677 32.500 0.027 0.000 1.025 26 K HN 0.588 nan 8.250 nan 0.000 0.463 27 F N -2.134 117.795 119.950 -0.035 0.000 2.713 27 F HA 0.567 5.093 4.527 -0.001 0.000 0.311 27 F C -0.912 174.862 175.800 -0.043 0.000 1.141 27 F CA -1.098 56.872 58.000 -0.049 0.000 0.939 27 F CB 1.390 40.332 39.000 -0.097 0.000 1.325 27 F HN 0.420 nan 8.300 nan 0.000 0.453 28 S N 0.509 116.262 115.700 0.089 0.000 2.546 28 S HA 0.874 5.343 4.470 -0.002 0.000 0.274 28 S C -1.873 172.818 174.600 0.152 0.000 1.121 28 S CA -0.783 57.423 58.200 0.011 0.000 0.887 28 S CB 1.683 64.882 63.200 -0.002 0.000 1.094 28 S HN 0.884 nan 8.310 nan 0.000 0.474 29 V N 1.478 121.482 119.914 0.150 0.000 2.638 29 V HA 0.781 4.900 4.120 -0.002 0.000 0.306 29 V C -0.345 175.892 176.094 0.239 0.000 1.052 29 V CA -0.549 61.908 62.300 0.262 0.000 0.885 29 V CB 1.917 33.936 31.823 0.327 0.000 0.999 29 V HN 1.008 nan 8.190 nan 0.000 0.424 30 S N 2.704 118.563 115.700 0.264 0.000 2.478 30 S HA 0.845 5.314 4.470 -0.002 0.000 0.312 30 S C -0.096 174.649 174.600 0.242 0.000 1.094 30 S CA -0.050 58.274 58.200 0.207 0.000 1.081 30 S CB 1.261 64.537 63.200 0.128 0.000 1.007 30 S HN 1.161 nan 8.310 nan 0.000 0.475 31 G N 2.847 111.771 108.800 0.206 0.000 2.519 31 G HA2 0.693 4.652 3.960 -0.002 0.000 0.307 31 G HA3 0.693 4.652 3.960 -0.002 0.000 0.307 31 G C -1.576 173.253 174.900 -0.118 0.000 1.266 31 G CA -0.664 44.427 45.100 -0.016 0.000 0.970 31 G HN 0.660 nan 8.290 nan 0.000 0.481 32 E N -0.455 119.598 120.200 -0.245 0.000 2.356 32 E HA 0.701 5.050 4.350 -0.002 0.000 0.275 32 E C -0.034 176.417 176.600 -0.248 0.000 0.904 32 E CA -0.770 55.520 56.400 -0.184 0.000 0.757 32 E CB 2.706 32.333 29.700 -0.121 0.000 1.232 32 E HN 0.920 nan 8.360 nan 0.000 0.442 33 G N 1.345 110.026 108.800 -0.199 0.000 2.441 33 G HA2 0.325 4.284 3.960 -0.002 0.000 0.225 33 G HA3 0.325 4.284 3.960 -0.002 0.000 0.225 33 G C -1.667 173.120 174.900 -0.188 0.000 1.200 33 G CA -0.571 44.405 45.100 -0.206 0.000 0.947 33 G HN 0.594 nan 8.290 nan 0.000 0.484 34 E N -1.272 118.792 120.200 -0.227 0.000 2.412 34 E HA 0.618 4.967 4.350 -0.002 0.000 0.279 34 E C -0.578 175.788 176.600 -0.389 0.000 0.984 34 E CA -0.888 55.365 56.400 -0.246 0.000 0.788 34 E CB 1.886 31.501 29.700 -0.142 0.000 1.277 34 E HN 1.214 nan 8.360 nan 0.000 0.455 35 G N 0.476 108.943 108.800 -0.556 0.000 2.524 35 G HA2 0.475 4.434 3.960 -0.002 0.000 0.310 35 G HA3 0.475 4.434 3.960 -0.002 0.000 0.310 35 G C -1.484 173.331 174.900 -0.142 0.000 1.279 35 G CA -0.473 44.155 45.100 -0.787 0.000 0.974 35 G HN 0.439 nan 8.290 nan 0.000 0.484 36 D N 1.295 121.738 120.400 0.072 0.000 2.400 36 D HA 0.428 5.067 4.640 -0.002 0.000 0.272 36 D C 1.202 177.689 176.300 0.311 0.000 1.220 36 D CA -0.129 54.023 54.000 0.254 0.000 0.897 36 D CB 1.157 42.116 40.800 0.265 0.000 1.134 36 D HN 0.368 nan 8.370 nan 0.000 0.507 37 A N 1.685 124.750 122.820 0.409 0.000 2.070 37 A HA -0.125 4.195 4.320 -0.002 0.000 0.220 37 A C 1.999 179.642 177.584 0.099 0.000 1.159 37 A CA 1.487 53.698 52.037 0.291 0.000 0.656 37 A CB -0.336 18.821 19.000 0.262 0.000 0.800 37 A HN 0.492 nan 8.150 nan 0.000 0.453 38 T N -1.109 113.432 114.554 -0.021 0.000 2.778 38 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 38 T C 0.885 175.237 174.700 -0.581 0.000 1.050 38 T CA 1.887 63.767 62.100 -0.365 0.000 1.137 38 T CB -0.407 68.109 68.868 -0.588 0.000 0.860 38 T HN 0.706 nan 8.240 nan 0.000 0.468 39 Y N -0.425 119.958 120.300 0.139 0.000 2.612 39 Y HA 0.479 5.028 4.550 -0.002 0.000 0.250 39 Y C 1.629 177.648 175.900 0.198 0.000 1.175 39 Y CA -0.745 57.445 58.100 0.150 0.000 1.205 39 Y CB -0.027 38.530 38.460 0.161 0.000 1.201 39 Y HN 0.194 nan 8.280 nan 0.000 0.532 40 G N 1.409 110.348 108.800 0.231 0.000 2.225 40 G HA2 -0.354 3.606 3.960 -0.002 0.000 0.267 40 G HA3 -0.354 3.606 3.960 -0.002 0.000 0.267 40 G C 0.147 175.157 174.900 0.183 0.000 1.024 40 G CA 0.515 45.735 45.100 0.201 0.000 0.784 40 G HN 0.379 nan 8.290 nan 0.000 0.507 41 K N -0.236 120.254 120.400 0.150 0.000 2.244 41 K HA 0.745 5.064 4.320 -0.002 0.000 0.260 41 K C -0.182 176.300 176.600 -0.196 0.000 0.951 41 K CA -0.934 55.292 56.287 -0.101 0.000 0.826 41 K CB 0.710 33.240 32.500 0.051 0.000 1.108 41 K HN 0.153 nan 8.250 nan 0.000 0.433 42 L N 3.148 124.165 121.223 -0.344 0.000 2.386 42 L HA 0.471 4.810 4.340 -0.002 0.000 0.271 42 L C -0.623 176.058 176.870 -0.315 0.000 0.993 42 L CA -0.811 53.838 54.840 -0.318 0.000 0.819 42 L CB 2.332 44.247 42.059 -0.240 0.000 1.294 42 L HN 0.772 nan 8.230 nan 0.000 0.414 43 T N 1.395 115.787 114.554 -0.271 0.000 2.881 43 T HA 0.786 5.135 4.350 -0.002 0.000 0.291 43 T C -0.775 173.778 174.700 -0.246 0.000 0.990 43 T CA -0.621 61.342 62.100 -0.228 0.000 0.976 43 T CB 1.088 69.846 68.868 -0.184 0.000 0.970 43 T HN 0.339 nan 8.240 nan 0.000 0.438 44 L N 2.147 123.209 121.223 -0.269 0.000 2.445 44 L HA 0.654 4.993 4.340 -0.002 0.000 0.262 44 L C -0.550 176.007 176.870 -0.522 0.000 0.974 44 L CA -0.995 53.575 54.840 -0.450 0.000 0.822 44 L CB 2.843 44.558 42.059 -0.572 0.000 1.339 44 L HN 0.647 nan 8.230 nan 0.000 0.409 45 K N 2.323 122.375 120.400 -0.580 0.000 2.413 45 K HA 0.631 4.950 4.320 -0.002 0.000 0.257 45 K C -1.723 174.554 176.600 -0.539 0.000 0.946 45 K CA -0.414 55.621 56.287 -0.419 0.000 0.823 45 K CB 1.130 33.505 32.500 -0.207 0.000 1.109 45 K HN 0.285 nan 8.250 nan 0.000 0.427 46 F N 4.525 124.432 119.950 -0.072 0.000 2.480 46 F HA 0.529 5.055 4.527 -0.001 0.000 0.329 46 F C 0.086 175.901 175.800 0.026 0.000 1.091 46 F CA -0.811 57.185 58.000 -0.008 0.000 0.972 46 F CB 1.337 40.340 39.000 0.005 0.000 1.150 46 F HN 0.230 nan 8.300 nan 0.000 0.467 47 I N 1.311 122.101 120.570 0.366 0.000 2.545 47 I HA 0.250 4.420 4.170 -0.002 0.000 0.292 47 I C -0.426 175.966 176.117 0.457 0.000 1.040 47 I CA -0.793 60.723 61.300 0.359 0.000 1.068 47 I CB 2.209 40.323 38.000 0.190 0.000 1.251 47 I HN 0.484 nan 8.210 nan 0.000 0.424 48 S N 2.674 118.676 115.700 0.503 0.000 2.448 48 S HA 0.216 4.685 4.470 -0.002 0.000 0.279 48 S C 0.931 175.656 174.600 0.209 0.000 1.195 48 S CA -0.193 58.203 58.200 0.328 0.000 1.051 48 S CB 0.356 63.690 63.200 0.223 0.000 0.948 48 S HN 0.811 nan 8.310 nan 0.000 0.493 49 T N 1.049 115.703 114.554 0.168 0.000 3.001 49 T HA 0.161 4.510 4.350 -0.002 0.000 0.251 49 T C 1.176 175.928 174.700 0.088 0.000 1.040 49 T CA 0.597 62.768 62.100 0.117 0.000 0.985 49 T CB -0.058 68.871 68.868 0.102 0.000 1.011 49 T HN 0.666 nan 8.240 nan 0.000 0.509 50 T N -0.282 114.328 114.554 0.094 0.000 1.594 50 T HA 0.604 4.953 4.350 -0.002 0.000 0.179 50 T C 1.187 175.934 174.700 0.079 0.000 0.686 50 T CA 0.127 62.271 62.100 0.074 0.000 1.183 50 T CB -0.187 68.716 68.868 0.058 0.000 3.378 50 T HN 0.326 nan 8.240 nan 0.000 0.412 51 G N 1.343 110.200 108.800 0.094 0.000 2.554 51 G HA2 0.356 4.315 3.960 -0.002 0.000 0.238 51 G HA3 0.356 4.315 3.960 -0.002 0.000 0.238 51 G C -0.280 174.662 174.900 0.070 0.000 1.259 51 G CA -0.520 44.634 45.100 0.090 0.000 0.843 51 G HN 0.839 nan 8.290 nan 0.000 0.582 52 K N 0.807 121.225 120.400 0.029 0.000 2.511 52 K HA -0.025 4.295 4.320 -0.002 0.000 0.280 52 K C 0.311 176.840 176.600 -0.117 0.000 1.008 52 K CA -0.544 55.723 56.287 -0.033 0.000 1.050 52 K CB 0.163 32.642 32.500 -0.034 0.000 0.889 52 K HN 0.255 nan 8.250 nan 0.000 0.484 53 L N 8.659 129.746 121.223 -0.227 0.000 2.654 53 L HA 0.045 4.384 4.340 -0.002 0.000 0.271 53 L C -1.639 174.972 176.870 -0.432 0.000 1.169 53 L CA -0.713 53.831 54.840 -0.495 0.000 0.947 53 L CB 0.736 42.414 42.059 -0.635 0.000 1.232 53 L HN 0.688 nan 8.230 nan 0.000 0.486 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.380 176.561 177.300 -0.597 0.000 1.229 54 P CA 0.416 63.219 63.100 -0.495 0.000 0.788 54 P CB 0.191 31.566 31.700 -0.542 0.000 1.072 55 V N -4.810 114.725 119.914 -0.631 0.000 3.078 55 V HA 0.710 4.830 4.120 -0.002 0.000 0.311 55 V C -3.262 172.591 176.094 -0.401 0.000 1.138 55 V CA -3.309 58.622 62.300 -0.616 0.000 1.007 55 V CB 1.643 33.132 31.823 -0.557 0.000 1.045 55 V HN -0.341 nan 8.190 nan 0.000 0.432 56 P HA 0.232 nan 4.420 nan 0.000 0.271 56 P C -0.040 177.241 177.300 -0.033 0.000 1.216 56 P CA 0.169 63.235 63.100 -0.056 0.000 0.776 56 P CB 0.444 32.137 31.700 -0.011 0.000 0.881 57 W N 4.072 125.413 121.300 0.069 0.000 2.304 57 W HA -0.170 4.488 4.660 -0.002 0.000 0.315 57 W C -0.633 175.941 176.519 0.091 0.000 1.233 57 W CA 1.435 58.835 57.345 0.091 0.000 1.261 57 W CB -2.383 27.209 29.460 0.220 0.000 1.150 57 W HN 0.543 nan 8.180 nan 0.000 0.494 58 P HA -0.190 nan 4.420 nan 0.000 0.219 58 P C 1.548 178.995 177.300 0.246 0.000 1.146 58 P CA 2.648 65.945 63.100 0.328 0.000 0.808 58 P CB -0.575 31.296 31.700 0.285 0.000 0.779 59 T N -3.891 110.700 114.554 0.062 0.000 3.072 59 T HA -0.001 4.348 4.350 -0.002 0.000 0.266 59 T C 1.427 176.361 174.700 0.390 0.000 1.127 59 T CA 0.753 62.925 62.100 0.119 0.000 1.107 59 T CB -0.927 67.936 68.868 -0.007 0.000 0.910 59 T HN 0.083 nan 8.240 nan 0.000 0.513 60 L N 0.171 121.564 121.223 0.283 0.000 2.616 60 L HA 0.263 4.602 4.340 -0.002 0.000 0.229 60 L C 2.453 179.427 176.870 0.173 0.000 1.110 60 L CA -0.141 54.836 54.840 0.228 0.000 0.884 60 L CB -0.048 42.082 42.059 0.118 0.000 1.115 60 L HN 0.105 nan 8.230 nan 0.000 0.481 61 V N 0.612 120.648 119.914 0.204 0.000 2.255 61 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 61 V C 2.795 178.952 176.094 0.105 0.000 1.051 61 V CA 2.779 65.116 62.300 0.062 0.000 1.018 61 V CB -0.940 30.829 31.823 -0.092 0.000 0.641 61 V HN 0.677 nan 8.190 nan 0.000 0.445 62 T N -3.303 111.417 114.554 0.277 0.000 2.915 62 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 62 T C 1.721 176.580 174.700 0.265 0.000 1.071 62 T CA 1.903 64.181 62.100 0.296 0.000 1.132 62 T CB -0.546 68.611 68.868 0.481 0.000 0.878 62 T HN 0.468 nan 8.240 nan 0.000 0.479 63 T N 1.853 116.561 114.554 0.257 0.000 2.851 63 T HA 0.292 4.641 4.350 -0.002 0.000 0.262 63 T C 0.991 175.766 174.700 0.125 0.000 1.043 63 T CA 0.327 62.549 62.100 0.204 0.000 1.140 63 T CB -0.345 68.636 68.868 0.190 0.000 0.872 63 T HN 0.295 nan 8.240 nan 0.000 0.446 69 Q N 0.373 120.101 119.800 -0.121 0.000 2.488 69 Q HA -0.055 4.284 4.340 -0.002 0.000 0.211 69 Q C 2.110 177.747 176.000 -0.605 0.000 0.967 69 Q CA 1.579 57.077 55.803 -0.508 0.000 0.926 69 Q CB 0.034 28.142 28.738 -1.050 0.000 0.992 69 Q HN 1.127 nan 8.270 nan 0.000 0.506 70 C N -1.280 117.822 119.300 -0.330 0.000 2.409 70 C HA -0.051 4.408 4.460 -0.002 0.000 0.288 70 C C 1.607 176.155 174.990 -0.737 0.000 1.395 70 C CA -0.157 58.579 59.018 -0.470 0.000 1.792 70 C CB -1.402 26.043 27.740 -0.492 0.000 1.847 70 C HN 0.263 nan 8.230 nan 0.000 0.534 71 F N 1.997 121.857 119.950 -0.149 0.000 2.732 71 F HA 0.223 4.749 4.527 -0.002 0.000 0.303 71 F C 1.549 177.324 175.800 -0.041 0.000 1.110 71 F CA -0.100 57.870 58.000 -0.051 0.000 1.355 71 F CB -0.533 38.482 39.000 0.026 0.000 1.081 71 F HN 0.026 nan 8.300 nan 0.000 0.565 72 S N 0.965 116.686 115.700 0.036 0.000 2.560 72 S HA 0.047 4.516 4.470 -0.002 0.000 0.284 72 S C 0.567 175.225 174.600 0.096 0.000 1.327 72 S CA -0.523 57.703 58.200 0.044 0.000 1.055 72 S CB 0.470 63.683 63.200 0.021 0.000 0.868 72 S HN 0.273 nan 8.310 nan 0.000 0.506 73 R N 2.106 122.632 120.500 0.044 0.000 2.242 73 R HA 0.145 4.484 4.340 -0.002 0.000 0.334 73 R C -1.485 174.789 176.300 -0.044 0.000 1.071 73 R CA -0.147 55.976 56.100 0.037 0.000 0.922 73 R CB 0.057 30.372 30.300 0.025 0.000 1.023 73 R HN 0.563 nan 8.270 nan 0.000 0.458 74 Y N 6.580 126.848 120.300 -0.053 0.000 2.383 74 Y HA 0.264 4.813 4.550 -0.001 0.000 0.344 74 Y C -1.720 174.123 175.900 -0.095 0.000 0.986 74 Y CA -2.278 55.772 58.100 -0.084 0.000 1.175 74 Y CB 1.122 39.529 38.460 -0.087 0.000 1.152 74 Y HN 0.590 nan 8.280 nan 0.000 0.511 75 P HA -0.098 nan 4.420 nan 0.000 0.267 75 P C 0.543 177.826 177.300 -0.028 0.000 1.201 75 P CA 0.350 63.429 63.100 -0.036 0.000 0.775 75 P CB 0.852 32.509 31.700 -0.071 0.000 0.854 76 D N 1.320 121.745 120.400 0.042 0.000 2.133 76 D HA -0.277 4.363 4.640 -0.002 0.000 0.192 76 D C 1.545 177.869 176.300 0.041 0.000 1.001 76 D CA 1.534 55.560 54.000 0.044 0.000 0.844 76 D CB -0.250 40.589 40.800 0.064 0.000 0.944 76 D HN 0.582 nan 8.370 nan 0.000 0.447 77 H N -0.611 118.470 119.070 0.018 0.000 2.545 77 H HA 0.008 4.563 4.556 -0.002 0.000 0.282 77 H C 1.236 176.591 175.328 0.046 0.000 1.020 77 H CA 0.680 56.740 56.048 0.021 0.000 1.243 77 H CB -0.351 29.425 29.762 0.022 0.000 1.377 77 H HN 0.336 nan 8.280 nan 0.000 0.581 78 M N 0.379 119.765 119.600 -0.356 0.000 2.356 78 M HA 0.124 4.603 4.480 -0.002 0.000 0.262 78 M C 1.224 177.511 176.300 -0.021 0.000 1.097 78 M CA -0.240 54.985 55.300 -0.125 0.000 0.991 78 M CB 0.598 33.079 32.600 -0.198 0.000 1.450 78 M HN -0.071 nan 8.290 nan 0.000 0.495 79 K N 1.438 121.788 120.400 -0.083 0.000 2.152 79 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 79 K C 1.780 178.239 176.600 -0.235 0.000 1.048 79 K CA 1.265 57.479 56.287 -0.121 0.000 0.933 79 K CB -0.444 32.002 32.500 -0.090 0.000 0.721 79 K HN 0.554 nan 8.250 nan 0.000 0.447 80 R N 0.346 120.657 120.500 -0.315 0.000 2.328 80 R HA -0.050 4.289 4.340 -0.002 0.000 0.207 80 R C 0.734 176.759 176.300 -0.460 0.000 1.056 80 R CA 1.028 56.897 56.100 -0.385 0.000 1.016 80 R CB -0.305 29.754 30.300 -0.401 0.000 0.872 80 R HN 0.277 nan 8.270 nan 0.000 0.471 81 H N -0.010 118.954 119.070 -0.177 0.000 2.549 81 H HA 0.111 4.667 4.556 -0.001 0.000 0.279 81 H C -0.374 174.757 175.328 -0.329 0.000 1.018 81 H CA -0.290 55.644 56.048 -0.191 0.000 1.175 81 H CB 0.305 29.919 29.762 -0.247 0.000 1.485 81 H HN 0.185 nan 8.280 nan 0.000 0.543 82 D N 1.000 121.088 120.400 -0.520 0.000 2.517 82 D HA -0.058 4.581 4.640 -0.002 0.000 0.220 82 D C 1.084 177.150 176.300 -0.390 0.000 1.158 82 D CA -0.488 52.992 54.000 -0.867 0.000 0.992 82 D CB -0.479 39.667 40.800 -1.090 0.000 1.058 82 D HN 0.070 nan 8.370 nan 0.000 0.516 83 F N 3.107 122.797 119.950 -0.434 0.000 2.126 83 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 83 F C 1.206 176.794 175.800 -0.353 0.000 1.096 83 F CA 1.500 59.249 58.000 -0.419 0.000 1.255 83 F CB -0.229 38.434 39.000 -0.563 0.000 0.997 83 F HN 0.213 nan 8.300 nan 0.000 0.479 84 F N 1.056 120.880 119.950 -0.211 0.000 2.069 84 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 84 F C 2.400 178.077 175.800 -0.206 0.000 1.113 84 F CA 1.910 59.781 58.000 -0.215 0.000 1.214 84 F CB -1.072 37.885 39.000 -0.071 0.000 0.978 84 F HN -0.141 nan 8.300 nan 0.000 0.474 85 K N 0.194 120.511 120.400 -0.138 0.000 2.148 85 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 85 K C 2.266 178.815 176.600 -0.085 0.000 1.050 85 K CA 1.416 57.587 56.287 -0.195 0.000 0.942 85 K CB -0.421 31.873 32.500 -0.343 0.000 0.724 85 K HN 0.328 nan 8.250 nan 0.000 0.446 86 S N 0.990 116.563 115.700 -0.212 0.000 2.419 86 S HA -0.087 4.382 4.470 -0.002 0.000 0.233 86 S C 2.132 176.617 174.600 -0.191 0.000 1.016 86 S CA 0.932 59.014 58.200 -0.196 0.000 0.974 86 S CB -0.148 62.909 63.200 -0.237 0.000 0.786 86 S HN 0.269 nan 8.310 nan 0.000 0.492 87 A N 1.124 123.774 122.820 -0.283 0.000 2.167 87 A HA 0.355 4.674 4.320 -0.002 0.000 0.214 87 A C 1.052 178.638 177.584 0.003 0.000 1.151 87 A CA 0.320 52.252 52.037 -0.174 0.000 0.735 87 A CB -0.391 18.481 19.000 -0.212 0.000 0.802 87 A HN 0.502 nan 8.150 nan 0.000 0.467 88 M N -0.123 119.522 119.600 0.076 0.000 2.288 88 M HA 0.231 4.710 4.480 -0.002 0.000 0.334 88 M C -1.693 174.652 176.300 0.075 0.000 1.150 88 M CA -2.422 52.985 55.300 0.179 0.000 1.118 88 M CB 0.281 33.138 32.600 0.428 0.000 1.501 88 M HN -0.040 nan 8.290 nan 0.000 0.462 89 P HA 0.029 nan 4.420 nan 0.000 0.240 89 P C 0.434 177.824 177.300 0.150 0.000 1.190 89 P CA 0.884 64.068 63.100 0.142 0.000 0.781 89 P CB 0.297 31.971 31.700 -0.044 0.000 0.931 90 E N 0.372 120.617 120.200 0.075 0.000 2.150 90 E HA 0.174 4.523 4.350 -0.002 0.000 0.193 90 E C 1.385 178.013 176.600 0.046 0.000 0.985 90 E CA 1.228 57.660 56.400 0.054 0.000 0.814 90 E CB -0.682 29.040 29.700 0.037 0.000 0.752 90 E HN 0.329 nan 8.360 nan 0.000 0.466 91 G N -0.612 108.213 108.800 0.043 0.000 2.526 91 G HA2 -0.048 3.912 3.960 -0.002 0.000 0.250 91 G HA3 -0.048 3.912 3.960 -0.002 0.000 0.250 91 G C -1.243 173.689 174.900 0.053 0.000 1.289 91 G CA -0.564 44.514 45.100 -0.038 0.000 0.947 91 G HN 0.266 nan 8.290 nan 0.000 0.517 92 Y N -2.964 117.396 120.300 0.099 0.000 2.588 92 Y HA 0.759 5.308 4.550 -0.001 0.000 0.343 92 Y C -0.103 175.885 175.900 0.147 0.000 1.065 92 Y CA -1.625 56.566 58.100 0.152 0.000 1.038 92 Y CB 1.081 39.698 38.460 0.262 0.000 1.297 92 Y HN 0.720 nan 8.280 nan 0.000 0.467 93 V N 2.789 122.925 119.914 0.370 0.000 2.498 93 V HA 0.317 4.437 4.120 -0.002 0.000 0.279 93 V C -0.382 175.928 176.094 0.360 0.000 1.048 93 V CA -0.376 62.090 62.300 0.276 0.000 0.967 93 V CB 1.169 33.097 31.823 0.174 0.000 0.988 93 V HN 0.843 nan 8.190 nan 0.000 0.473 94 Q N 3.826 123.822 119.800 0.327 0.000 2.325 94 Q HA 0.487 4.826 4.340 -0.002 0.000 0.270 94 Q C -0.972 175.140 176.000 0.186 0.000 1.020 94 Q CA -0.488 55.487 55.803 0.287 0.000 0.785 94 Q CB 1.582 30.552 28.738 0.387 0.000 1.259 94 Q HN 0.813 nan 8.270 nan 0.000 0.452 95 E N 3.321 123.600 120.200 0.132 0.000 2.222 95 E HA 0.551 4.900 4.350 -0.002 0.000 0.267 95 E C -1.016 175.641 176.600 0.095 0.000 0.884 95 E CA -0.810 55.655 56.400 0.107 0.000 0.764 95 E CB 2.104 31.854 29.700 0.084 0.000 1.169 95 E HN 0.430 nan 8.360 nan 0.000 0.413 96 R N 0.993 121.563 120.500 0.117 0.000 2.795 96 R HA 0.522 4.862 4.340 -0.002 0.000 0.275 96 R C -1.020 175.349 176.300 0.116 0.000 0.981 96 R CA -0.863 55.306 56.100 0.115 0.000 0.917 96 R CB 2.408 32.803 30.300 0.159 0.000 1.202 96 R HN 0.382 nan 8.270 nan 0.000 0.469 97 T N 2.650 117.266 114.554 0.102 0.000 2.786 97 T HA 0.488 4.837 4.350 -0.002 0.000 0.283 97 T C -0.043 174.625 174.700 -0.053 0.000 0.992 97 T CA -0.484 61.655 62.100 0.065 0.000 0.954 97 T CB 0.728 69.642 68.868 0.076 0.000 0.934 97 T HN 0.309 nan 8.240 nan 0.000 0.440 98 I N 2.847 123.344 120.570 -0.122 0.000 2.354 98 I HA 0.315 4.484 4.170 -0.002 0.000 0.286 98 I C 0.091 175.929 176.117 -0.466 0.000 1.007 98 I CA -0.622 60.406 61.300 -0.454 0.000 1.167 98 I CB 1.420 39.093 38.000 -0.546 0.000 1.320 98 I HN 0.486 nan 8.210 nan 0.000 0.458 99 S N 6.370 121.779 115.700 -0.486 0.000 2.420 99 S HA 0.495 4.964 4.470 -0.002 0.000 0.313 99 S C -0.423 173.909 174.600 -0.447 0.000 1.079 99 S CA -0.482 57.510 58.200 -0.347 0.000 1.104 99 S CB 0.259 63.330 63.200 -0.215 0.000 0.969 99 S HN 0.255 nan 8.310 nan 0.000 0.471 100 F N 2.867 122.692 119.950 -0.207 0.000 2.424 100 F HA 0.288 4.814 4.527 -0.002 0.000 0.356 100 F C 0.930 176.658 175.800 -0.120 0.000 1.110 100 F CA -0.692 57.225 58.000 -0.138 0.000 1.161 100 F CB 0.629 39.571 39.000 -0.096 0.000 1.115 100 F HN 0.397 nan 8.300 nan 0.000 0.507 101 K N 4.040 124.468 120.400 0.046 0.000 2.472 101 K HA -0.085 4.234 4.320 -0.002 0.000 0.280 101 K C 0.087 176.699 176.600 0.020 0.000 1.028 101 K CA 0.347 56.638 56.287 0.007 0.000 1.045 101 K CB 0.166 32.669 32.500 0.005 0.000 0.902 101 K HN 0.728 nan 8.250 nan 0.000 0.478 102 D N 1.856 122.247 120.400 -0.014 0.000 2.945 102 D HA -0.211 4.428 4.640 -0.002 0.000 0.225 102 D C -0.423 175.860 176.300 -0.028 0.000 1.158 102 D CA 1.377 55.365 54.000 -0.020 0.000 0.805 102 D CB -0.500 40.296 40.800 -0.007 0.000 1.098 102 D HN 0.714 nan 8.370 nan 0.000 0.426 103 D N -2.109 118.258 120.400 -0.055 0.000 3.236 103 D HA 0.528 5.167 4.640 -0.002 0.000 0.325 103 D C 0.645 176.748 176.300 -0.329 0.000 1.352 103 D CA 0.271 54.198 54.000 -0.121 0.000 0.979 103 D CB 0.519 41.311 40.800 -0.014 0.000 1.410 103 D HN 0.007 nan 8.370 nan 0.000 0.588 104 G N -0.351 107.931 108.800 -0.862 0.000 2.508 104 G HA2 0.437 4.396 3.960 -0.002 0.000 0.278 104 G HA3 0.437 4.396 3.960 -0.002 0.000 0.278 104 G C -0.301 174.066 174.900 -0.888 0.000 1.389 104 G CA -0.315 43.944 45.100 -1.401 0.000 1.050 104 G HN 0.602 nan 8.290 nan 0.000 0.522 105 N N -1.884 116.472 118.700 -0.573 0.000 2.242 105 N HA 0.296 5.035 4.740 -0.002 0.000 0.292 105 N C -1.936 173.814 175.510 0.400 0.000 1.125 105 N CA -0.643 52.397 53.050 -0.017 0.000 0.783 105 N CB 1.913 40.375 38.487 -0.043 0.000 1.558 105 N HN 0.278 nan 8.380 nan 0.000 0.472 106 Y N 0.336 120.847 120.300 0.352 0.000 2.361 106 Y HA 0.426 4.976 4.550 -0.000 0.000 0.332 106 Y C 0.361 176.347 175.900 0.144 0.000 1.101 106 Y CA -0.842 57.430 58.100 0.287 0.000 1.137 106 Y CB 1.323 39.968 38.460 0.307 0.000 1.207 106 Y HN 0.287 nan 8.280 nan 0.000 0.463 107 K N 2.033 122.604 120.400 0.285 0.000 2.323 107 K HA 0.524 4.843 4.320 -0.002 0.000 0.259 107 K C -0.634 176.052 176.600 0.143 0.000 0.947 107 K CA -0.656 55.736 56.287 0.175 0.000 0.819 107 K CB 1.686 34.262 32.500 0.127 0.000 1.109 107 K HN 0.766 nan 8.250 nan 0.000 0.429 108 T N 0.119 114.754 114.554 0.135 0.000 2.863 108 T HA 0.498 4.847 4.350 -0.002 0.000 0.285 108 T C -0.543 174.217 174.700 0.101 0.000 1.009 108 T CA -1.009 61.156 62.100 0.109 0.000 0.989 108 T CB 1.882 70.832 68.868 0.137 0.000 1.004 108 T HN 0.553 nan 8.240 nan 0.000 0.455 109 R N 1.470 122.018 120.500 0.080 0.000 2.502 109 R HA 0.700 5.040 4.340 -0.002 0.000 0.300 109 R C -1.454 174.894 176.300 0.080 0.000 0.984 109 R CA -0.586 55.564 56.100 0.083 0.000 0.882 109 R CB 1.440 31.780 30.300 0.066 0.000 1.180 109 R HN 0.993 nan 8.270 nan 0.000 0.444 110 A N 3.654 126.537 122.820 0.106 0.000 2.413 110 A HA 0.545 4.865 4.320 -0.002 0.000 0.307 110 A C -1.204 176.440 177.584 0.100 0.000 1.087 110 A CA -0.750 51.346 52.037 0.099 0.000 0.750 110 A CB 1.723 20.798 19.000 0.125 0.000 1.296 110 A HN 0.759 nan 8.150 nan 0.000 0.423 111 E N 0.743 120.977 120.200 0.056 0.000 2.176 111 E HA 0.506 4.855 4.350 -0.002 0.000 0.267 111 E C -1.436 175.133 176.600 -0.051 0.000 0.893 111 E CA -0.666 55.746 56.400 0.021 0.000 0.761 111 E CB 2.254 31.965 29.700 0.020 0.000 1.133 111 E HN 0.338 nan 8.360 nan 0.000 0.409 112 V N 4.373 124.173 119.914 -0.190 0.000 2.378 112 V HA 0.440 4.559 4.120 -0.002 0.000 0.288 112 V C -0.168 175.709 176.094 -0.362 0.000 1.016 112 V CA -0.533 61.574 62.300 -0.323 0.000 0.840 112 V CB 0.949 32.434 31.823 -0.564 0.000 0.994 112 V HN 0.686 nan 8.190 nan 0.000 0.431 113 K N 3.322 123.588 120.400 -0.224 0.000 2.615 113 K HA 0.590 4.909 4.320 -0.002 0.000 0.291 113 K C -1.594 174.918 176.600 -0.147 0.000 1.017 113 K CA -0.935 55.276 56.287 -0.128 0.000 0.882 113 K CB 1.449 33.925 32.500 -0.039 0.000 1.522 113 K HN 0.201 nan 8.250 nan 0.000 0.412 114 F N 1.515 121.441 119.950 -0.040 0.000 2.412 114 F HA 0.222 4.748 4.527 -0.001 0.000 0.348 114 F C 0.371 176.156 175.800 -0.026 0.000 1.102 114 F CA 0.072 58.051 58.000 -0.036 0.000 1.196 114 F CB 1.096 40.059 39.000 -0.060 0.000 1.144 114 F HN 0.300 nan 8.300 nan 0.000 0.541 115 E N 3.055 123.334 120.200 0.132 0.000 2.149 115 E HA 0.366 4.715 4.350 -0.002 0.000 0.255 115 E C 0.720 177.386 176.600 0.109 0.000 0.888 115 E CA 0.015 56.469 56.400 0.091 0.000 0.742 115 E CB 1.120 30.844 29.700 0.041 0.000 1.164 115 E HN 0.831 nan 8.360 nan 0.000 0.422 116 G N 5.028 113.887 108.800 0.098 0.000 2.591 116 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.298 116 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.298 116 G C 0.511 175.487 174.900 0.126 0.000 1.195 116 G CA 0.599 45.742 45.100 0.072 0.000 0.989 116 G HN 0.597 nan 8.290 nan 0.000 0.551 117 D N 0.264 120.731 120.400 0.111 0.000 2.340 117 D HA 0.273 4.912 4.640 -0.002 0.000 0.220 117 D C 0.995 177.462 176.300 0.278 0.000 1.039 117 D CA 1.178 55.264 54.000 0.145 0.000 0.866 117 D CB -0.111 40.721 40.800 0.054 0.000 0.913 117 D HN 0.484 nan 8.370 nan 0.000 0.523 118 T N 1.580 116.269 114.554 0.224 0.000 2.794 118 T HA 0.272 4.621 4.350 -0.002 0.000 0.280 118 T C -0.333 174.306 174.700 -0.101 0.000 0.987 118 T CA -0.848 61.302 62.100 0.083 0.000 0.993 118 T CB 1.734 70.623 68.868 0.035 0.000 0.939 118 T HN 0.053 nan 8.240 nan 0.000 0.449 119 L N 5.478 126.524 121.223 -0.294 0.000 2.313 119 L HA 0.507 4.847 4.340 -0.002 0.000 0.282 119 L C -0.866 175.893 176.870 -0.186 0.000 1.092 119 L CA -0.105 54.418 54.840 -0.528 0.000 0.831 119 L CB 0.428 42.254 42.059 -0.388 0.000 1.159 119 L HN 0.397 nan 8.230 nan 0.000 0.442 120 V N 5.342 125.151 119.914 -0.175 0.000 2.555 120 V HA 0.403 4.522 4.120 -0.002 0.000 0.302 120 V C -0.140 175.924 176.094 -0.050 0.000 1.038 120 V CA -0.875 61.384 62.300 -0.069 0.000 0.887 120 V CB 1.983 33.779 31.823 -0.046 0.000 0.991 120 V HN 0.794 nan 8.190 nan 0.000 0.434 121 N N 3.868 122.573 118.700 0.008 0.000 2.569 121 N HA 0.375 5.114 4.740 -0.002 0.000 0.254 121 N C -0.644 174.895 175.510 0.048 0.000 1.004 121 N CA -0.488 52.582 53.050 0.034 0.000 0.904 121 N CB 0.926 39.465 38.487 0.088 0.000 1.165 121 N HN 0.588 nan 8.380 nan 0.000 0.513 122 R N 3.312 123.830 120.500 0.030 0.000 2.255 122 R HA 0.546 4.886 4.340 -0.002 0.000 0.326 122 R C -0.441 175.881 176.300 0.037 0.000 0.986 122 R CA -0.495 55.624 56.100 0.032 0.000 0.847 122 R CB 1.081 31.392 30.300 0.018 0.000 1.111 122 R HN 0.504 nan 8.270 nan 0.000 0.452 123 I N 0.778 121.367 120.570 0.032 0.000 2.545 123 I HA 0.217 4.386 4.170 -0.002 0.000 0.292 123 I C -0.334 175.777 176.117 -0.010 0.000 1.040 123 I CA -0.784 60.532 61.300 0.027 0.000 1.068 123 I CB 2.532 40.554 38.000 0.038 0.000 1.251 123 I HN 0.302 nan 8.210 nan 0.000 0.424 124 E N 5.595 125.789 120.200 -0.010 0.000 2.158 124 E HA 0.608 4.957 4.350 -0.002 0.000 0.271 124 E C -0.946 175.628 176.600 -0.044 0.000 0.911 124 E CA -0.746 55.627 56.400 -0.044 0.000 0.767 124 E CB 2.732 32.417 29.700 -0.025 0.000 1.120 124 E HN 0.529 nan 8.360 nan 0.000 0.405 125 L N 2.253 123.411 121.223 -0.108 0.000 2.362 125 L HA 0.747 5.087 4.340 -0.002 0.000 0.275 125 L C -0.885 175.922 176.870 -0.104 0.000 0.998 125 L CA -0.791 53.984 54.840 -0.108 0.000 0.820 125 L CB 1.615 43.558 42.059 -0.193 0.000 1.270 125 L HN 0.371 nan 8.230 nan 0.000 0.415 126 K N 3.326 123.723 120.400 -0.005 0.000 2.463 126 K HA 0.711 5.030 4.320 -0.002 0.000 0.255 126 K C -0.770 175.938 176.600 0.181 0.000 0.942 126 K CA -0.328 55.991 56.287 0.055 0.000 0.814 126 K CB 1.969 34.506 32.500 0.062 0.000 1.122 126 K HN 0.657 nan 8.250 nan 0.000 0.425 127 G N 4.711 113.659 108.800 0.246 0.000 2.470 127 G HA2 0.682 4.641 3.960 -0.002 0.000 0.320 127 G HA3 0.682 4.641 3.960 -0.002 0.000 0.320 127 G C -0.751 174.430 174.900 0.467 0.000 1.245 127 G CA -0.765 44.665 45.100 0.550 0.000 0.935 127 G HN 0.717 nan 8.290 nan 0.000 0.476 128 I N -1.280 119.546 120.570 0.426 0.000 3.074 128 I HA 0.694 4.863 4.170 -0.002 0.000 0.310 128 I C -0.452 175.697 176.117 0.053 0.000 1.153 128 I CA -1.043 60.401 61.300 0.240 0.000 0.993 128 I CB 2.699 40.772 38.000 0.123 0.000 1.237 128 I HN 0.455 nan 8.210 nan 0.000 0.443 129 D N 0.628 121.048 120.400 0.033 0.000 3.090 129 D HA -0.192 4.447 4.640 -0.002 0.000 0.215 129 D C -0.508 175.684 176.300 -0.180 0.000 1.140 129 D CA 1.110 55.058 54.000 -0.088 0.000 0.937 129 D CB -1.477 39.230 40.800 -0.155 0.000 1.108 129 D HN 0.448 nan 8.370 nan 0.000 0.420 130 F N 1.086 121.048 119.950 0.020 0.000 2.418 130 F HA 0.231 4.757 4.527 -0.002 0.000 0.341 130 F C 1.643 177.430 175.800 -0.020 0.000 1.120 130 F CA 0.075 58.065 58.000 -0.018 0.000 1.232 130 F CB 0.662 39.637 39.000 -0.041 0.000 1.175 130 F HN -0.406 nan 8.300 nan 0.000 0.569 131 K N 2.100 122.576 120.400 0.127 0.000 2.205 131 K HA 0.119 4.438 4.320 -0.002 0.000 0.279 131 K C 0.579 177.212 176.600 0.056 0.000 1.027 131 K CA -0.404 55.920 56.287 0.062 0.000 0.932 131 K CB 1.196 33.711 32.500 0.024 0.000 1.032 131 K HN 0.524 nan 8.250 nan 0.000 0.466 132 E N 1.066 121.290 120.200 0.040 0.000 2.085 132 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 132 E C 0.640 177.237 176.600 -0.004 0.000 0.994 132 E CA 1.425 57.839 56.400 0.024 0.000 0.801 132 E CB 0.015 29.733 29.700 0.031 0.000 0.743 132 E HN 0.508 nan 8.360 nan 0.000 0.453 133 D N -0.363 120.036 120.400 -0.000 0.000 2.463 133 D HA 0.146 4.785 4.640 -0.002 0.000 0.224 133 D C 0.361 176.653 176.300 -0.012 0.000 1.174 133 D CA -0.003 53.992 54.000 -0.008 0.000 0.829 133 D CB -0.131 40.669 40.800 -0.000 0.000 0.993 133 D HN 0.104 nan 8.370 nan 0.000 0.497 134 G N -0.440 108.351 108.800 -0.014 0.000 2.588 134 G HA2 0.014 3.973 3.960 -0.002 0.000 0.278 134 G HA3 0.014 3.973 3.960 -0.002 0.000 0.278 134 G C 0.843 175.716 174.900 -0.045 0.000 1.307 134 G CA -0.579 44.513 45.100 -0.014 0.000 1.016 134 G HN 0.238 nan 8.290 nan 0.000 0.503 135 N N -1.036 117.639 118.700 -0.042 0.000 2.381 135 N HA -0.081 4.659 4.740 -0.002 0.000 0.182 135 N C 1.797 177.216 175.510 -0.151 0.000 1.025 135 N CA 0.454 53.466 53.050 -0.063 0.000 0.888 135 N CB 0.024 38.497 38.487 -0.025 0.000 0.965 135 N HN 0.363 nan 8.380 nan 0.000 0.438 136 I N 0.311 120.752 120.570 -0.215 0.000 2.405 136 I HA -0.080 4.089 4.170 -0.002 0.000 0.236 136 I C 1.853 177.657 176.117 -0.521 0.000 1.071 136 I CA 0.728 61.786 61.300 -0.404 0.000 1.398 136 I CB -0.342 37.338 38.000 -0.534 0.000 1.162 136 I HN 0.034 nan 8.210 nan 0.000 0.432 137 L N 0.317 121.299 121.223 -0.402 0.000 2.201 137 L HA -0.083 4.256 4.340 -0.002 0.000 0.212 137 L C 2.231 178.881 176.870 -0.368 0.000 1.105 137 L CA 1.261 55.845 54.840 -0.427 0.000 0.775 137 L CB -0.971 40.949 42.059 -0.231 0.000 0.913 137 L HN 0.422 nan 8.230 nan 0.000 0.440 138 G N -2.746 105.915 108.800 -0.232 0.000 2.920 138 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.208 138 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.208 138 G C 0.321 175.201 174.900 -0.034 0.000 1.159 138 G CA -0.231 44.808 45.100 -0.102 0.000 0.784 138 G HN 0.542 nan 8.290 nan 0.000 0.535 139 H N -0.383 118.620 119.070 -0.112 0.000 2.672 139 H HA -0.109 4.446 4.556 -0.002 0.000 0.325 139 H C 0.672 175.970 175.328 -0.049 0.000 1.158 139 H CA 1.283 57.273 56.048 -0.095 0.000 1.134 139 H CB -1.223 28.479 29.762 -0.099 0.000 1.553 139 H HN 0.492 nan 8.280 nan 0.000 0.419 140 K N 0.613 121.026 120.400 0.021 0.000 2.373 140 K HA 0.280 4.599 4.320 -0.002 0.000 0.202 140 K C 0.738 177.363 176.600 0.042 0.000 1.025 140 K CA -0.032 56.273 56.287 0.030 0.000 1.115 140 K CB 1.141 33.647 32.500 0.009 0.000 0.858 140 K HN 0.151 nan 8.250 nan 0.000 0.525 141 L N 2.010 123.264 121.223 0.051 0.000 2.307 141 L HA 0.238 4.577 4.340 -0.002 0.000 0.282 141 L C 0.338 177.278 176.870 0.117 0.000 1.051 141 L CA -0.624 54.261 54.840 0.074 0.000 0.804 141 L CB 1.099 43.189 42.059 0.052 0.000 1.197 141 L HN 0.081 nan 8.230 nan 0.000 0.431 142 E N 1.138 121.408 120.200 0.117 0.000 2.404 142 E HA -0.056 4.293 4.350 -0.002 0.000 0.261 142 E C -0.987 175.732 176.600 0.198 0.000 1.074 142 E CA -0.123 56.362 56.400 0.141 0.000 0.917 142 E CB 0.684 30.448 29.700 0.106 0.000 0.965 142 E HN 0.341 nan 8.360 nan 0.000 0.433 143 Y N 4.549 124.907 120.300 0.096 0.000 2.636 143 Y HA 0.084 4.633 4.550 -0.002 0.000 0.334 143 Y C -0.725 175.245 175.900 0.117 0.000 1.286 143 Y CA -0.193 57.974 58.100 0.112 0.000 1.688 143 Y CB -0.838 37.668 38.460 0.077 0.000 1.662 143 Y HN 0.518 nan 8.280 nan 0.000 0.465 144 N N 1.140 119.805 118.700 -0.058 0.000 3.378 144 N HA 0.368 5.107 4.740 -0.002 0.000 0.294 144 N C -2.384 173.195 175.510 0.115 0.000 1.544 144 N CA -1.016 52.019 53.050 -0.025 0.000 0.872 144 N CB 1.235 39.746 38.487 0.041 0.000 1.670 144 N HN 0.121 nan 8.380 nan 0.000 0.551 145 Y N -0.891 119.397 120.300 -0.020 0.000 2.552 145 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 145 Y C -1.260 174.648 175.900 0.013 0.000 1.094 145 Y CA -0.721 57.392 58.100 0.020 0.000 1.028 145 Y CB 1.904 40.373 38.460 0.015 0.000 1.321 145 Y HN 0.595 nan 8.280 nan 0.000 0.456 146 N N 1.665 120.303 118.700 -0.105 0.000 2.485 146 N HA 0.379 5.118 4.740 -0.002 0.000 0.280 146 N C 0.557 176.103 175.510 0.059 0.000 1.205 146 N CA 0.438 53.467 53.050 -0.034 0.000 0.959 146 N CB 0.860 39.276 38.487 -0.118 0.000 1.206 146 N HN 0.921 nan 8.380 nan 0.000 0.545 147 E N 0.533 120.755 120.200 0.038 0.000 4.484 147 E HA -0.133 4.217 4.350 -0.002 0.000 0.580 147 E C -0.101 176.498 176.600 -0.002 0.000 0.861 147 E CA 0.983 57.436 56.400 0.087 0.000 3.967 147 E CB -1.036 28.716 29.700 0.088 0.000 1.247 147 E HN 0.546 nan 8.360 nan 0.000 0.294 148 S N 1.692 117.394 115.700 0.004 0.000 2.443 148 S HA 0.286 4.755 4.470 -0.002 0.000 0.284 148 S C -0.433 174.097 174.600 -0.117 0.000 1.206 148 S CA -0.378 57.805 58.200 -0.027 0.000 1.074 148 S CB -0.191 63.008 63.200 -0.000 0.000 0.963 148 S HN 0.457 nan 8.310 nan 0.000 0.501 149 N N 2.461 121.057 118.700 -0.173 0.000 2.422 149 N HA 0.264 5.003 4.740 -0.002 0.000 0.266 149 N C -0.767 174.431 175.510 -0.520 0.000 1.007 149 N CA -0.348 52.467 53.050 -0.391 0.000 0.941 149 N CB 1.371 39.425 38.487 -0.721 0.000 1.115 149 N HN 0.238 nan 8.380 nan 0.000 0.492 150 V N 4.140 123.754 119.914 -0.500 0.000 2.348 150 V HA 0.197 4.316 4.120 -0.002 0.000 0.270 150 V C -0.515 175.382 176.094 -0.327 0.000 1.037 150 V CA -0.554 61.471 62.300 -0.459 0.000 0.872 150 V CB -0.686 30.786 31.823 -0.585 0.000 1.002 150 V HN 0.449 nan 8.190 nan 0.000 0.464 151 Y N 5.341 125.684 120.300 0.071 0.000 2.365 151 Y HA 0.558 5.107 4.550 -0.002 0.000 0.340 151 Y C 0.367 176.264 175.900 -0.006 0.000 1.016 151 Y CA -0.399 57.727 58.100 0.044 0.000 1.196 151 Y CB 0.845 39.336 38.460 0.051 0.000 1.167 151 Y HN 0.448 nan 8.280 nan 0.000 0.509 152 I N 4.900 125.460 120.570 -0.016 0.000 2.530 152 I HA 0.516 4.685 4.170 -0.002 0.000 0.297 152 I C -0.500 175.567 176.117 -0.082 0.000 1.011 152 I CA -0.696 60.531 61.300 -0.122 0.000 1.107 152 I CB 1.650 39.443 38.000 -0.345 0.000 1.285 152 I HN 0.500 nan 8.210 nan 0.000 0.436 153 M N 3.968 123.538 119.600 -0.051 0.000 2.550 153 M HA 0.602 5.081 4.480 -0.002 0.000 0.292 153 M C -0.453 175.808 176.300 -0.065 0.000 1.221 153 M CA -0.683 54.604 55.300 -0.022 0.000 0.873 153 M CB 2.279 34.882 32.600 0.006 0.000 1.727 153 M HN 0.600 nan 8.290 nan 0.000 0.459 154 A N 0.940 123.737 122.820 -0.039 0.000 2.445 154 A HA 0.317 4.636 4.320 -0.002 0.000 0.242 154 A C -0.602 176.935 177.584 -0.078 0.000 1.075 154 A CA 0.109 52.102 52.037 -0.074 0.000 0.777 154 A CB 0.042 19.029 19.000 -0.022 0.000 1.013 154 A HN 0.774 nan 8.150 nan 0.000 0.493 155 D N 1.421 121.750 120.400 -0.119 0.000 2.432 155 D HA 0.277 4.916 4.640 -0.002 0.000 0.265 155 D C 0.975 177.236 176.300 -0.064 0.000 1.160 155 D CA -0.450 53.499 54.000 -0.084 0.000 0.911 155 D CB 0.782 41.515 40.800 -0.112 0.000 1.052 155 D HN 0.208 nan 8.370 nan 0.000 0.508 156 K N 1.722 122.103 120.400 -0.031 0.000 2.097 156 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 156 K C 2.065 178.661 176.600 -0.006 0.000 1.050 156 K CA 1.798 58.077 56.287 -0.014 0.000 0.938 156 K CB -0.510 31.989 32.500 -0.001 0.000 0.718 156 K HN 0.743 nan 8.250 nan 0.000 0.442 157 Q N 0.547 120.344 119.800 -0.005 0.000 2.226 157 Q HA -0.062 4.277 4.340 -0.002 0.000 0.204 157 Q C 1.307 177.309 176.000 0.004 0.000 0.975 157 Q CA 1.552 57.356 55.803 0.003 0.000 0.866 157 Q CB -0.212 28.529 28.738 0.005 0.000 0.915 157 Q HN 0.309 nan 8.270 nan 0.000 0.440 158 K N 0.312 120.708 120.400 -0.007 0.000 2.399 158 K HA 0.102 4.421 4.320 -0.002 0.000 0.204 158 K C -0.339 176.263 176.600 0.002 0.000 1.023 158 K CA -0.025 56.261 56.287 -0.002 0.000 1.127 158 K CB 0.392 32.885 32.500 -0.012 0.000 0.856 158 K HN 0.117 nan 8.250 nan 0.000 0.514 159 N N 1.004 119.706 118.700 0.003 0.000 2.714 159 N HA -0.189 4.550 4.740 -0.002 0.000 0.252 159 N C -0.562 174.967 175.510 0.032 0.000 1.014 159 N CA 1.081 54.149 53.050 0.030 0.000 0.735 159 N CB -0.918 37.607 38.487 0.063 0.000 0.924 159 N HN 0.508 nan 8.380 nan 0.000 0.540 160 G N -1.135 107.585 108.800 -0.133 0.000 2.871 160 G HA2 0.723 4.683 3.960 -0.002 0.000 0.282 160 G HA3 0.723 4.683 3.960 -0.002 0.000 0.282 160 G C -0.676 173.844 174.900 -0.633 0.000 1.212 160 G CA -0.270 44.541 45.100 -0.482 0.000 0.812 160 G HN 0.585 nan 8.290 nan 0.000 0.547 161 I N -2.863 117.234 120.570 -0.788 0.000 3.074 161 I HA 0.835 5.004 4.170 -0.002 0.000 0.310 161 I C -1.193 174.707 176.117 -0.362 0.000 1.153 161 I CA -1.206 59.760 61.300 -0.558 0.000 0.993 161 I CB 2.608 40.188 38.000 -0.700 0.000 1.237 161 I HN 0.317 nan 8.210 nan 0.000 0.443 162 K N 2.069 122.323 120.400 -0.244 0.000 2.385 162 K HA 0.910 5.229 4.320 -0.002 0.000 0.248 162 K C -1.180 175.336 176.600 -0.140 0.000 0.955 162 K CA -0.880 55.275 56.287 -0.220 0.000 0.816 162 K CB 2.449 34.852 32.500 -0.161 0.000 1.250 162 K HN 0.866 nan 8.250 nan 0.000 0.434 163 A N 1.794 124.530 122.820 -0.139 0.000 2.556 163 A HA 0.608 4.927 4.320 -0.002 0.000 0.294 163 A C -1.702 175.950 177.584 0.115 0.000 1.091 163 A CA -0.888 51.179 52.037 0.049 0.000 0.704 163 A CB 1.342 20.430 19.000 0.146 0.000 1.300 163 A HN 0.891 nan 8.150 nan 0.000 0.406 164 N N -0.429 118.451 118.700 0.300 0.000 2.331 164 N HA 0.776 5.515 4.740 -0.002 0.000 0.280 164 N C -1.109 174.693 175.510 0.487 0.000 1.155 164 N CA -0.346 52.893 53.050 0.315 0.000 0.822 164 N CB 2.291 40.952 38.487 0.290 0.000 1.619 164 N HN 1.106 nan 8.380 nan 0.000 0.476 165 F N -2.013 118.041 119.950 0.174 0.000 2.770 165 F HA 0.562 5.088 4.527 -0.002 0.000 0.313 165 F C -1.793 174.085 175.800 0.130 0.000 1.154 165 F CA -1.094 56.986 58.000 0.133 0.000 0.923 165 F CB 1.347 40.351 39.000 0.006 0.000 1.301 165 F HN 0.257 nan 8.300 nan 0.000 0.449 166 K N 1.453 122.004 120.400 0.252 0.000 2.292 166 K HA 0.652 4.971 4.320 -0.002 0.000 0.257 166 K C -0.912 175.784 176.600 0.160 0.000 0.940 166 K CA -0.821 55.551 56.287 0.141 0.000 0.811 166 K CB 2.324 34.872 32.500 0.079 0.000 1.120 166 K HN 0.849 nan 8.250 nan 0.000 0.428 167 T N -0.055 114.569 114.554 0.117 0.000 2.918 167 T HA 0.535 4.884 4.350 -0.002 0.000 0.286 167 T C -0.221 174.328 174.700 -0.252 0.000 1.026 167 T CA -1.110 60.956 62.100 -0.057 0.000 1.031 167 T CB 1.401 70.258 68.868 -0.018 0.000 1.046 167 T HN 0.453 nan 8.240 nan 0.000 0.479 168 R N 1.624 121.870 120.500 -0.422 0.000 2.451 168 R HA 0.355 4.694 4.340 -0.002 0.000 0.307 168 R C -0.832 175.169 176.300 -0.498 0.000 0.965 168 R CA -0.823 55.074 56.100 -0.338 0.000 0.865 168 R CB 1.106 31.310 30.300 -0.160 0.000 1.174 168 R HN 0.694 nan 8.270 nan 0.000 0.455 169 H N 2.114 121.149 119.070 -0.058 0.000 2.504 169 H HA 0.214 4.769 4.556 -0.002 0.000 0.322 169 H C -0.214 175.100 175.328 -0.023 0.000 1.055 169 H CA -0.826 55.182 56.048 -0.066 0.000 1.231 169 H CB 1.206 30.979 29.762 0.018 0.000 1.417 169 H HN 0.342 nan 8.280 nan 0.000 0.472 170 N N 3.416 122.154 118.700 0.064 0.000 2.454 170 N HA 0.050 4.789 4.740 -0.002 0.000 0.260 170 N C 0.431 175.986 175.510 0.074 0.000 1.218 170 N CA 0.218 53.299 53.050 0.052 0.000 0.904 170 N CB 1.065 39.574 38.487 0.037 0.000 1.065 170 N HN 0.475 nan 8.380 nan 0.000 0.462 171 I N 1.228 121.833 120.570 0.058 0.000 2.577 171 I HA 0.025 4.194 4.170 -0.002 0.000 0.300 171 I C 1.931 178.076 176.117 0.046 0.000 0.990 171 I CA -0.543 60.788 61.300 0.052 0.000 1.283 171 I CB 1.072 39.098 38.000 0.042 0.000 1.411 171 I HN 0.579 nan 8.210 nan 0.000 0.515 172 E N 2.735 122.963 120.200 0.045 0.000 2.265 172 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 172 E C 0.610 177.229 176.600 0.033 0.000 0.996 172 E CA 1.275 57.700 56.400 0.043 0.000 0.832 172 E CB -0.244 29.481 29.700 0.043 0.000 0.756 172 E HN 0.782 nan 8.360 nan 0.000 0.491 173 D N -0.043 120.373 120.400 0.028 0.000 2.349 173 D HA 0.055 4.695 4.640 -0.002 0.000 0.224 173 D C 1.378 177.690 176.300 0.021 0.000 1.029 173 D CA 0.727 54.740 54.000 0.022 0.000 0.879 173 D CB 0.388 41.199 40.800 0.019 0.000 0.906 173 D HN 0.366 nan 8.370 nan 0.000 0.528 174 G N -0.766 108.049 108.800 0.024 0.000 2.213 174 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.236 174 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.236 174 G C 0.486 175.397 174.900 0.019 0.000 0.991 174 G CA 0.320 45.432 45.100 0.021 0.000 0.629 174 G HN 0.597 nan 8.290 nan 0.000 0.517 175 S N -1.332 114.380 115.700 0.020 0.000 2.632 175 S HA 0.732 5.201 4.470 -0.002 0.000 0.267 175 S C 0.133 174.747 174.600 0.023 0.000 1.193 175 S CA 0.434 58.645 58.200 0.019 0.000 1.003 175 S CB 1.498 64.710 63.200 0.019 0.000 1.073 175 S HN 1.384 nan 8.310 nan 0.000 0.553 176 V N 1.394 121.323 119.914 0.024 0.000 2.841 176 V HA 0.574 4.693 4.120 -0.002 0.000 0.310 176 V C -1.467 174.657 176.094 0.050 0.000 1.090 176 V CA -0.602 61.715 62.300 0.029 0.000 0.930 176 V CB 2.045 33.870 31.823 0.005 0.000 1.014 176 V HN 0.908 nan 8.190 nan 0.000 0.425 177 Q N 4.532 124.386 119.800 0.091 0.000 2.368 177 Q HA 0.518 4.857 4.340 -0.002 0.000 0.256 177 Q C -1.119 174.980 176.000 0.166 0.000 0.980 177 Q CA -0.231 55.657 55.803 0.142 0.000 0.887 177 Q CB 1.468 30.321 28.738 0.191 0.000 1.221 177 Q HN 0.781 nan 8.270 nan 0.000 0.458 178 L N 3.339 124.623 121.223 0.102 0.000 2.380 178 L HA 0.720 5.060 4.340 -0.002 0.000 0.273 178 L C -1.010 175.887 176.870 0.046 0.000 1.138 178 L CA 0.273 55.142 54.840 0.048 0.000 0.832 178 L CB 1.033 43.095 42.059 0.004 0.000 1.124 178 L HN 0.731 nan 8.230 nan 0.000 0.454 179 A N 4.517 127.318 122.820 -0.032 0.000 2.340 179 A HA 0.475 4.794 4.320 -0.002 0.000 0.297 179 A C -1.017 176.425 177.584 -0.236 0.000 1.195 179 A CA -0.743 51.106 52.037 -0.313 0.000 0.769 179 A CB 0.208 19.010 19.000 -0.330 0.000 1.163 179 A HN 0.718 nan 8.150 nan 0.000 0.472 180 D N 1.871 122.086 120.400 -0.309 0.000 2.264 180 D HA 0.349 4.988 4.640 -0.002 0.000 0.250 180 D C -0.741 175.348 176.300 -0.350 0.000 1.113 180 D CA 0.630 54.506 54.000 -0.207 0.000 0.871 180 D CB 0.871 41.577 40.800 -0.157 0.000 1.167 180 D HN 0.592 nan 8.370 nan 0.000 0.447 181 H N 1.164 119.986 119.070 -0.414 0.000 2.505 181 H HA 0.261 4.816 4.556 -0.002 0.000 0.338 181 H C -0.935 174.250 175.328 -0.238 0.000 1.057 181 H CA -0.563 55.185 56.048 -0.500 0.000 1.202 181 H CB 1.001 29.998 29.762 -1.274 0.000 1.466 181 H HN 0.312 nan 8.280 nan 0.000 0.499 182 Y N 2.188 122.420 120.300 -0.114 0.000 2.377 182 Y HA 0.384 4.933 4.550 -0.002 0.000 0.339 182 Y C -0.701 175.216 175.900 0.029 0.000 1.011 182 Y CA -0.717 57.363 58.100 -0.032 0.000 1.093 182 Y CB 1.539 39.979 38.460 -0.033 0.000 1.201 182 Y HN 0.649 nan 8.280 nan 0.000 0.455 183 Q N 3.541 123.065 119.800 -0.459 0.000 2.359 183 Q HA 0.732 5.072 4.340 -0.002 0.000 0.274 183 Q C -1.928 173.841 176.000 -0.385 0.000 1.074 183 Q CA -0.638 55.025 55.803 -0.232 0.000 0.810 183 Q CB 1.959 30.721 28.738 0.041 0.000 1.342 183 Q HN 0.833 nan 8.270 nan 0.000 0.427 184 Q N 2.337 122.018 119.800 -0.198 0.000 2.331 184 Q HA 0.552 4.891 4.340 -0.002 0.000 0.272 184 Q C -1.683 174.267 176.000 -0.084 0.000 1.062 184 Q CA -0.735 54.963 55.803 -0.176 0.000 0.806 184 Q CB 1.876 30.538 28.738 -0.126 0.000 1.312 184 Q HN 0.805 nan 8.270 nan 0.000 0.431 185 N N 1.169 119.770 118.700 -0.164 0.000 2.258 185 N HA 0.755 5.494 4.740 -0.002 0.000 0.299 185 N C -1.012 174.419 175.510 -0.131 0.000 1.047 185 N CA -0.379 52.605 53.050 -0.110 0.000 0.814 185 N CB 2.394 40.725 38.487 -0.259 0.000 1.413 185 N HN 0.844 nan 8.380 nan 0.000 0.478 186 T N -1.596 113.027 114.554 0.115 0.000 2.912 186 T HA 0.479 4.828 4.350 -0.002 0.000 0.299 186 T C -3.103 171.799 174.700 0.336 0.000 1.052 186 T CA -1.877 60.324 62.100 0.169 0.000 0.996 186 T CB 2.428 71.354 68.868 0.097 0.000 1.070 186 T HN 0.171 nan 8.240 nan 0.000 0.465 187 P HA 0.343 nan 4.420 nan 0.000 0.271 187 P C 0.479 177.884 177.300 0.174 0.000 1.218 187 P CA -0.539 62.723 63.100 0.270 0.000 0.780 187 P CB 1.170 32.983 31.700 0.188 0.000 0.901 188 I N 0.464 121.119 120.570 0.141 0.000 2.585 188 I HA 0.048 4.217 4.170 -0.002 0.000 0.254 188 I C 1.681 177.838 176.117 0.068 0.000 1.129 188 I CA 0.895 62.252 61.300 0.095 0.000 1.455 188 I CB -0.414 37.631 38.000 0.075 0.000 1.111 188 I HN 0.433 nan 8.210 nan 0.000 0.433 189 G N -0.180 108.656 108.800 0.060 0.000 2.568 189 G HA2 0.155 4.114 3.960 -0.002 0.000 0.293 189 G HA3 0.155 4.114 3.960 -0.002 0.000 0.293 189 G C -0.253 174.670 174.900 0.038 0.000 1.347 189 G CA -0.220 44.905 45.100 0.041 0.000 1.039 189 G HN 0.074 nan 8.290 nan 0.000 0.523 190 D N -0.592 119.824 120.400 0.025 0.000 2.440 190 D HA 0.177 4.816 4.640 -0.002 0.000 0.216 190 D C 1.281 177.589 176.300 0.013 0.000 1.150 190 D CA -0.034 53.979 54.000 0.022 0.000 0.832 190 D CB 0.700 41.511 40.800 0.018 0.000 0.992 190 D HN 0.400 nan 8.370 nan 0.000 0.502 191 G N 2.110 110.915 108.800 0.008 0.000 2.572 191 G HA2 0.385 4.344 3.960 -0.002 0.000 0.261 191 G HA3 0.385 4.344 3.960 -0.002 0.000 0.261 191 G C -2.101 172.797 174.900 -0.003 0.000 1.197 191 G CA -0.711 44.388 45.100 -0.003 0.000 0.870 191 G HN -0.074 nan 8.290 nan 0.000 0.548 192 P HA 0.330 nan 4.420 nan 0.000 0.275 192 P C -0.173 177.111 177.300 -0.027 0.000 1.228 192 P CA -0.204 62.890 63.100 -0.010 0.000 0.786 192 P CB 1.415 33.106 31.700 -0.014 0.000 0.927 193 V N 0.274 120.181 119.914 -0.011 0.000 3.046 193 V HA 0.565 4.684 4.120 -0.002 0.000 0.316 193 V C -0.405 175.690 176.094 0.003 0.000 1.104 193 V CA -1.274 61.002 62.300 -0.040 0.000 1.006 193 V CB 1.683 33.494 31.823 -0.021 0.000 1.058 193 V HN 0.290 nan 8.190 nan 0.000 0.440 194 L N 2.698 123.910 121.223 -0.018 0.000 2.276 194 L HA 0.511 4.850 4.340 -0.002 0.000 0.286 194 L C -0.566 176.366 176.870 0.103 0.000 1.061 194 L CA -0.356 54.484 54.840 0.001 0.000 0.807 194 L CB 1.194 43.203 42.059 -0.083 0.000 1.177 194 L HN 0.507 nan 8.230 nan 0.000 0.429 195 L N 6.037 127.303 121.223 0.072 0.000 2.262 195 L HA 0.455 4.794 4.340 -0.002 0.000 0.288 195 L C -1.971 174.956 176.870 0.095 0.000 1.035 195 L CA -1.743 53.138 54.840 0.068 0.000 0.820 195 L CB 1.133 43.216 42.059 0.040 0.000 1.204 195 L HN 0.399 nan 8.230 nan 0.000 0.424 196 P HA 0.224 nan 4.420 nan 0.000 0.281 196 P C -0.983 176.438 177.300 0.201 0.000 1.249 196 P CA -0.629 62.630 63.100 0.264 0.000 0.810 196 P CB 1.224 33.109 31.700 0.310 0.000 1.008 197 D N 0.879 121.382 120.400 0.172 0.000 2.368 197 D HA 0.067 4.707 4.640 -0.002 0.000 0.240 197 D C 0.311 176.647 176.300 0.059 0.000 1.169 197 D CA 0.323 54.329 54.000 0.009 0.000 0.906 197 D CB -0.019 40.702 40.800 -0.131 0.000 1.187 197 D HN 0.244 nan 8.370 nan 0.000 0.435 198 N N 1.876 120.615 118.700 0.065 0.000 2.357 198 N HA 0.034 4.773 4.740 -0.002 0.000 0.257 198 N C 0.130 175.736 175.510 0.161 0.000 1.250 198 N CA 0.620 53.728 53.050 0.097 0.000 0.862 198 N CB 0.138 38.672 38.487 0.078 0.000 1.066 198 N HN 0.466 nan 8.380 nan 0.000 0.468 199 H N -0.657 118.445 119.070 0.054 0.000 2.883 199 H HA 0.397 4.952 4.556 -0.001 0.000 0.277 199 H C -1.341 174.079 175.328 0.154 0.000 1.451 199 H CA -0.872 55.203 56.048 0.044 0.000 1.157 199 H CB 0.652 30.349 29.762 -0.109 0.000 1.851 199 H HN 0.515 nan 8.280 nan 0.000 0.566 200 Y N -0.362 119.897 120.300 -0.069 0.000 2.609 200 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 200 Y C -1.678 174.111 175.900 -0.185 0.000 1.058 200 Y CA -1.478 56.463 58.100 -0.265 0.000 1.055 200 Y CB 1.562 39.750 38.460 -0.454 0.000 1.292 200 Y HN 0.496 nan 8.280 nan 0.000 0.476 201 L N 2.787 123.939 121.223 -0.118 0.000 2.287 201 L HA 0.466 4.805 4.340 -0.002 0.000 0.287 201 L C 0.045 176.880 176.870 -0.057 0.000 1.022 201 L CA -0.892 53.854 54.840 -0.156 0.000 0.814 201 L CB 1.804 43.762 42.059 -0.169 0.000 1.217 201 L HN 0.801 nan 8.230 nan 0.000 0.420 202 S N 2.175 117.853 115.700 -0.036 0.000 2.439 202 S HA 0.442 4.912 4.470 -0.002 0.000 0.282 202 S C -0.184 174.408 174.600 -0.013 0.000 1.170 202 S CA -0.335 57.889 58.200 0.039 0.000 1.054 202 S CB 0.242 63.491 63.200 0.082 0.000 0.956 202 S HN 0.606 nan 8.310 nan 0.000 0.490 203 T N 4.321 118.861 114.554 -0.024 0.000 2.841 203 T HA 0.532 4.881 4.350 -0.002 0.000 0.283 203 T C -1.057 173.666 174.700 0.037 0.000 1.000 203 T CA -0.579 61.510 62.100 -0.019 0.000 0.977 203 T CB 1.181 69.994 68.868 -0.092 0.000 0.979 203 T HN 0.691 nan 8.240 nan 0.000 0.446 204 C N 3.003 122.349 119.300 0.076 0.000 2.446 204 C HA 0.737 5.196 4.460 -0.002 0.000 0.329 204 C C -0.399 174.644 174.990 0.089 0.000 1.166 204 C CA -0.334 58.749 59.018 0.110 0.000 1.341 204 C CB -0.083 27.737 27.740 0.133 0.000 1.970 204 C HN 0.926 nan 8.230 nan 0.000 0.452 205 S N 3.286 119.016 115.700 0.050 0.000 2.501 205 S HA 0.904 5.374 4.470 -0.002 0.000 0.301 205 S C -0.428 174.172 174.600 0.000 0.000 1.096 205 S CA -0.463 57.691 58.200 -0.076 0.000 1.063 205 S CB 1.719 64.683 63.200 -0.393 0.000 1.042 205 S HN 1.229 nan 8.310 nan 0.000 0.494 206 A N 2.914 125.717 122.820 -0.028 0.000 2.359 206 A HA 0.747 5.066 4.320 -0.002 0.000 0.303 206 A C -1.004 176.549 177.584 -0.053 0.000 1.066 206 A CA -0.685 51.353 52.037 0.001 0.000 0.730 206 A CB 0.634 19.662 19.000 0.046 0.000 1.211 206 A HN 0.769 nan 8.150 nan 0.000 0.439 207 L N 2.289 123.456 121.223 -0.094 0.000 2.325 207 L HA 0.780 5.120 4.340 -0.002 0.000 0.278 207 L C 0.500 177.350 176.870 -0.033 0.000 1.023 207 L CA -0.447 54.284 54.840 -0.181 0.000 0.811 207 L CB 1.852 43.560 42.059 -0.586 0.000 1.249 207 L HN 0.910 nan 8.230 nan 0.000 0.431 208 S N 1.322 117.092 115.700 0.116 0.000 2.705 208 S HA 0.693 5.162 4.470 -0.002 0.000 0.280 208 S C -1.282 173.437 174.600 0.199 0.000 1.174 208 S CA -1.136 57.189 58.200 0.207 0.000 0.823 208 S CB 2.572 65.830 63.200 0.096 0.000 1.162 208 S HN 0.381 nan 8.310 nan 0.000 0.487 209 K N 0.951 121.420 120.400 0.115 0.000 2.318 209 K HA 0.480 4.799 4.320 -0.002 0.000 0.249 209 K C -1.600 175.112 176.600 0.185 0.000 0.942 209 K CA -0.545 55.796 56.287 0.090 0.000 0.808 209 K CB 1.750 34.225 32.500 -0.043 0.000 1.189 209 K HN 0.802 nan 8.250 nan 0.000 0.428 210 D N 3.435 124.047 120.400 0.353 0.000 2.316 210 D HA 0.121 4.760 4.640 -0.002 0.000 0.245 210 D C -1.432 174.891 176.300 0.040 0.000 1.171 210 D CA -1.998 52.046 54.000 0.074 0.000 0.856 210 D CB 1.163 41.892 40.800 -0.118 0.000 1.090 210 D HN 0.098 nan 8.370 nan 0.000 0.476 211 P HA -0.059 nan 4.420 nan 0.000 0.226 211 P C 0.299 177.590 177.300 -0.014 0.000 1.153 211 P CA 0.516 63.623 63.100 0.012 0.000 0.777 211 P CB 0.459 32.164 31.700 0.008 0.000 0.794 212 N N -0.094 118.580 118.700 -0.044 0.000 2.280 212 N HA 0.015 4.754 4.740 -0.002 0.000 0.192 212 N C 0.214 175.669 175.510 -0.092 0.000 1.109 212 N CA 0.284 53.301 53.050 -0.056 0.000 0.855 212 N CB 0.215 38.670 38.487 -0.053 0.000 0.974 212 N HN 0.219 nan 8.380 nan 0.000 0.482 213 E N 1.026 121.136 120.200 -0.150 0.000 2.109 213 E HA 0.207 4.556 4.350 -0.002 0.000 0.278 213 E C 0.240 176.767 176.600 -0.121 0.000 0.954 213 E CA -0.172 56.076 56.400 -0.254 0.000 0.779 213 E CB 0.846 30.123 29.700 -0.704 0.000 1.093 213 E HN -0.054 nan 8.360 nan 0.000 0.401 214 K N 3.046 123.410 120.400 -0.060 0.000 2.352 214 K HA 0.213 4.533 4.320 -0.002 0.000 0.194 214 K C 0.313 176.939 176.600 0.044 0.000 1.038 214 K CA -0.001 56.289 56.287 0.004 0.000 1.023 214 K CB 0.420 32.918 32.500 -0.002 0.000 0.840 214 K HN 0.281 nan 8.250 nan 0.000 0.519 215 R N 1.678 122.201 120.500 0.038 0.000 2.679 215 R HA 0.032 4.371 4.340 -0.002 0.000 0.269 215 R C -0.192 176.249 176.300 0.236 0.000 1.076 215 R CA -0.451 55.712 56.100 0.103 0.000 1.160 215 R CB 0.302 30.652 30.300 0.083 0.000 1.054 215 R HN -0.040 nan 8.270 nan 0.000 0.507 216 D N 2.088 122.638 120.400 0.250 0.000 2.417 216 D HA 0.004 4.643 4.640 -0.002 0.000 0.250 216 D C -0.499 176.118 176.300 0.527 0.000 1.166 216 D CA 0.684 54.897 54.000 0.355 0.000 0.881 216 D CB 0.363 41.336 40.800 0.289 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.467 217 H N 1.508 120.684 119.070 0.177 0.000 2.948 217 H HA 0.492 5.048 4.556 -0.001 0.000 0.315 217 H C -1.692 173.120 175.328 -0.861 0.000 1.360 217 H CA -1.138 54.771 56.048 -0.232 0.000 1.125 217 H CB 0.766 30.460 29.762 -0.113 0.000 1.844 217 H HN 0.426 nan 8.280 nan 0.000 0.529 218 M N 2.313 121.361 119.600 -0.921 0.000 2.271 218 M HA 0.434 4.913 4.480 -0.002 0.000 0.285 218 M C -2.055 174.171 176.300 -0.123 0.000 1.059 218 M CA -0.736 54.172 55.300 -0.654 0.000 0.940 218 M CB 1.943 34.021 32.600 -0.869 0.000 1.636 218 M HN 0.379 nan 8.290 nan 0.000 0.460 219 V N 5.249 125.155 119.914 -0.013 0.000 2.439 219 V HA 0.546 4.665 4.120 -0.002 0.000 0.282 219 V C -0.828 175.268 176.094 0.003 0.000 1.039 219 V CA -0.695 61.606 62.300 0.002 0.000 0.913 219 V CB 1.456 33.294 31.823 0.025 0.000 0.983 219 V HN 0.764 nan 8.190 nan 0.000 0.460 220 L N 6.417 127.630 121.223 -0.016 0.000 2.356 220 L HA 0.731 5.070 4.340 -0.002 0.000 0.277 220 L C -1.089 175.726 176.870 -0.091 0.000 0.996 220 L CA -0.411 54.417 54.840 -0.020 0.000 0.822 220 L CB 1.627 43.751 42.059 0.109 0.000 1.256 220 L HN 0.610 nan 8.230 nan 0.000 0.413 221 L N 4.587 125.744 121.223 -0.109 0.000 2.333 221 L HA 0.677 5.016 4.340 -0.002 0.000 0.280 221 L C -0.940 175.789 176.870 -0.235 0.000 1.004 221 L CA 0.143 54.871 54.840 -0.186 0.000 0.820 221 L CB 1.523 43.517 42.059 -0.108 0.000 1.247 221 L HN 0.823 nan 8.230 nan 0.000 0.416 222 E N 3.772 123.727 120.200 -0.407 0.000 2.292 222 E HA 0.536 4.885 4.350 -0.002 0.000 0.272 222 E C -1.927 174.343 176.600 -0.550 0.000 0.881 222 E CA -0.560 55.648 56.400 -0.320 0.000 0.754 222 E CB 1.404 30.989 29.700 -0.191 0.000 1.201 222 E HN 0.499 nan 8.360 nan 0.000 0.425 223 F N 2.539 122.480 119.950 -0.015 0.000 2.529 223 F HA 0.534 5.060 4.527 -0.002 0.000 0.320 223 F C -0.672 175.119 175.800 -0.016 0.000 1.118 223 F CA -0.750 57.250 58.000 0.001 0.000 0.915 223 F CB 1.999 41.004 39.000 0.010 0.000 1.161 223 F HN 0.128 nan 8.300 nan 0.000 0.445 224 V N 2.060 122.059 119.914 0.141 0.000 2.623 224 V HA 0.617 4.736 4.120 -0.002 0.000 0.304 224 V C -0.708 175.391 176.094 0.007 0.000 1.054 224 V CA -0.643 61.677 62.300 0.034 0.000 0.882 224 V CB 2.220 34.023 31.823 -0.032 0.000 1.002 224 V HN 0.795 nan 8.190 nan 0.000 0.424 225 T N 3.485 118.008 114.554 -0.052 0.000 2.879 225 T HA 0.698 5.047 4.350 -0.002 0.000 0.290 225 T C 0.074 174.623 174.700 -0.251 0.000 0.993 225 T CA -0.286 61.743 62.100 -0.118 0.000 0.975 225 T CB 1.773 70.600 68.868 -0.067 0.000 0.981 225 T HN 0.988 nan 8.240 nan 0.000 0.439 226 A N 2.398 124.961 122.820 -0.429 0.000 2.425 226 A HA 0.827 5.146 4.320 -0.002 0.000 0.249 226 A C 0.400 177.708 177.584 -0.461 0.000 1.084 226 A CA -0.135 51.553 52.037 -0.581 0.000 0.781 226 A CB -0.020 18.238 19.000 -1.237 0.000 1.019 226 A HN 1.249 nan 8.150 nan 0.000 0.490 227 A N 0.085 122.567 122.820 -0.564 0.000 2.515 227 A HA 0.795 5.114 4.320 -0.002 0.000 0.299 227 A C 0.667 177.842 177.584 -0.681 0.000 1.179 227 A CA -0.010 51.663 52.037 -0.607 0.000 0.656 227 A CB 0.042 18.626 19.000 -0.693 0.000 1.306 227 A HN 2.643 nan 8.150 nan 0.000 0.459 228 G N -1.397 107.185 108.800 -0.364 0.000 2.175 228 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.244 228 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.244 228 G C -0.130 174.808 174.900 0.064 0.000 0.982 228 G CA 0.374 45.483 45.100 0.015 0.000 0.641 228 G HN 1.145 nan 8.290 nan 0.000 0.527 229 I N 1.937 122.525 120.570 0.031 0.000 2.499 229 I HA 0.402 4.571 4.170 -0.002 0.000 0.288 229 I C 0.925 177.177 176.117 0.226 0.000 1.048 229 I CA -0.480 60.878 61.300 0.096 0.000 1.062 229 I CB 2.047 40.068 38.000 0.036 0.000 1.238 229 I HN 0.228 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.640 114.554 0.143 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.129 62.100 0.049 0.000 1.349 230 T CB 0.000 68.875 68.868 0.012 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658