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 1c4f_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGI 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 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 G N 0.737 109.561 108.800 0.039 0.000 2.838 4 G HA2 -0.005 3.953 3.960 -0.002 0.000 0.210 4 G HA3 -0.005 3.953 3.960 -0.002 0.000 0.210 4 G C 1.341 176.382 174.900 0.234 0.000 1.153 4 G CA 1.045 46.227 45.100 0.137 0.000 0.778 4 G HN 0.608 nan 8.290 nan 0.000 0.539 5 E N 2.536 122.820 120.200 0.140 0.000 2.097 5 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 5 E C 1.929 178.612 176.600 0.138 0.000 1.000 5 E CA 1.967 58.460 56.400 0.156 0.000 0.804 5 E CB -1.022 28.713 29.700 0.059 0.000 0.740 5 E HN 0.437 nan 8.360 nan 0.000 0.454 6 E N 0.467 120.695 120.200 0.047 0.000 2.265 6 E HA -0.125 4.223 4.350 -0.002 0.000 0.196 6 E C 2.381 178.948 176.600 -0.055 0.000 0.996 6 E CA 1.073 57.470 56.400 -0.005 0.000 0.832 6 E CB -0.972 28.706 29.700 -0.036 0.000 0.756 6 E HN 0.286 nan 8.360 nan 0.000 0.491 7 L N -0.594 120.572 121.223 -0.096 0.000 2.093 7 L HA 0.161 4.499 4.340 -0.002 0.000 0.208 7 L C 1.600 178.199 176.870 -0.451 0.000 1.085 7 L CA 1.315 55.922 54.840 -0.389 0.000 0.755 7 L CB -0.803 40.874 42.059 -0.637 0.000 0.904 7 L HN 0.313 nan 8.230 nan 0.000 0.435 8 F N -1.890 118.076 119.950 0.026 0.000 2.819 8 F HA 0.173 4.699 4.527 -0.002 0.000 0.294 8 F C 1.930 177.760 175.800 0.049 0.000 1.166 8 F CA -0.096 57.943 58.000 0.065 0.000 1.374 8 F CB -0.588 38.416 39.000 0.007 0.000 0.956 8 F HN -0.169 nan 8.300 nan 0.000 0.509 9 T N -0.532 114.094 114.554 0.119 0.000 2.904 9 T HA 0.124 4.473 4.350 -0.002 0.000 0.267 9 T C 1.293 176.035 174.700 0.070 0.000 1.059 9 T CA 1.299 63.445 62.100 0.078 0.000 1.137 9 T CB -0.138 68.749 68.868 0.031 0.000 0.879 9 T HN 0.499 nan 8.240 nan 0.000 0.467 10 G N -0.228 108.620 108.800 0.081 0.000 3.217 10 G HA2 0.526 4.485 3.960 -0.002 0.000 0.213 10 G HA3 0.526 4.485 3.960 -0.002 0.000 0.213 10 G C -1.096 173.884 174.900 0.133 0.000 1.294 10 G CA -0.469 44.681 45.100 0.084 0.000 0.987 10 G HN 0.106 nan 8.290 nan 0.000 0.584 11 V N 0.677 120.657 119.914 0.111 0.000 2.455 11 V HA 0.332 4.451 4.120 -0.002 0.000 0.273 11 V C -0.028 176.138 176.094 0.120 0.000 1.045 11 V CA -0.306 62.064 62.300 0.117 0.000 0.976 11 V CB 0.897 32.763 31.823 0.072 0.000 0.993 11 V HN 0.355 nan 8.190 nan 0.000 0.475 12 V N 8.482 128.510 119.914 0.191 0.000 2.398 12 V HA 0.367 4.485 4.120 -0.002 0.000 0.286 12 V C -2.121 174.032 176.094 0.099 0.000 1.026 12 V CA -1.989 60.442 62.300 0.218 0.000 0.868 12 V CB 1.809 33.912 31.823 0.467 0.000 0.982 12 V HN 0.724 nan 8.190 nan 0.000 0.443 13 P HA 0.345 nan 4.420 nan 0.000 0.271 13 P C -0.790 176.502 177.300 -0.014 0.000 1.216 13 P CA 0.139 63.237 63.100 -0.004 0.000 0.776 13 P CB 0.707 32.410 31.700 0.005 0.000 0.881 14 I N 2.577 123.096 120.570 -0.086 0.000 2.545 14 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 14 I C -0.269 175.787 176.117 -0.101 0.000 1.040 14 I CA -0.813 60.435 61.300 -0.087 0.000 1.068 14 I CB 2.110 40.017 38.000 -0.154 0.000 1.251 14 I HN 0.093 nan 8.210 nan 0.000 0.424 15 L N 6.737 127.919 121.223 -0.070 0.000 2.381 15 L HA 0.655 4.994 4.340 -0.002 0.000 0.274 15 L C -1.305 175.543 176.870 -0.037 0.000 0.988 15 L CA -0.678 54.121 54.840 -0.067 0.000 0.824 15 L CB 2.008 44.042 42.059 -0.042 0.000 1.263 15 L HN 0.315 nan 8.230 nan 0.000 0.410 16 V N 4.162 124.051 119.914 -0.042 0.000 2.540 16 V HA 0.529 4.648 4.120 -0.002 0.000 0.302 16 V C -0.636 175.487 176.094 0.048 0.000 1.035 16 V CA -0.738 61.585 62.300 0.039 0.000 0.873 16 V CB 2.159 34.056 31.823 0.122 0.000 0.992 16 V HN 0.637 nan 8.190 nan 0.000 0.428 17 E N 4.755 125.001 120.200 0.078 0.000 2.246 17 E HA 0.597 4.945 4.350 -0.002 0.000 0.266 17 E C -1.257 175.407 176.600 0.106 0.000 0.880 17 E CA -0.507 55.939 56.400 0.076 0.000 0.762 17 E CB 3.215 32.940 29.700 0.041 0.000 1.180 17 E HN 0.612 nan 8.360 nan 0.000 0.416 18 L N 1.777 123.074 121.223 0.124 0.000 2.408 18 L HA 0.572 4.911 4.340 -0.002 0.000 0.268 18 L C -1.520 175.338 176.870 -0.019 0.000 0.986 18 L CA -0.532 54.370 54.840 0.103 0.000 0.820 18 L CB 2.147 44.366 42.059 0.267 0.000 1.303 18 L HN 0.224 nan 8.230 nan 0.000 0.411 19 D N 2.804 123.139 120.400 -0.109 0.000 2.593 19 D HA 0.747 5.386 4.640 -0.002 0.000 0.251 19 D C -0.591 175.493 176.300 -0.360 0.000 1.140 19 D CA 0.107 53.978 54.000 -0.214 0.000 0.855 19 D CB 2.172 42.898 40.800 -0.124 0.000 1.267 19 D HN 0.807 nan 8.370 nan 0.000 0.532 20 G N 1.103 109.476 108.800 -0.713 0.000 2.642 20 G HA2 0.512 4.471 3.960 -0.002 0.000 0.293 20 G HA3 0.512 4.471 3.960 -0.002 0.000 0.293 20 G C -1.606 172.944 174.900 -0.583 0.000 1.341 20 G CA -0.626 44.011 45.100 -0.771 0.000 0.916 20 G HN 0.323 nan 8.290 nan 0.000 0.474 21 D N -0.097 120.176 120.400 -0.212 0.000 2.575 21 D HA 0.443 5.082 4.640 -0.002 0.000 0.250 21 D C -1.132 175.263 176.300 0.158 0.000 1.279 21 D CA -0.293 53.717 54.000 0.016 0.000 0.925 21 D CB 1.843 42.643 40.800 -0.000 0.000 1.261 21 D HN 0.203 nan 8.370 nan 0.000 0.567 22 V N 5.185 125.276 119.914 0.296 0.000 2.350 22 V HA 0.366 4.485 4.120 -0.002 0.000 0.285 22 V C 0.196 176.480 176.094 0.318 0.000 1.014 22 V CA -0.817 61.643 62.300 0.268 0.000 0.831 22 V CB 1.153 33.077 31.823 0.168 0.000 1.000 22 V HN 0.701 nan 8.190 nan 0.000 0.433 23 N N 4.486 123.369 118.700 0.304 0.000 2.725 23 N HA -0.213 4.526 4.740 -0.002 0.000 0.251 23 N C 1.238 176.899 175.510 0.252 0.000 1.031 23 N CA 1.508 54.741 53.050 0.304 0.000 0.720 23 N CB -0.887 37.806 38.487 0.343 0.000 0.930 23 N HN 1.436 nan 8.380 nan 0.000 0.543 24 G N -1.330 107.546 108.800 0.127 0.000 2.184 24 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.264 24 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.264 24 G C -0.129 174.694 174.900 -0.128 0.000 0.975 24 G CA 0.740 45.828 45.100 -0.019 0.000 0.642 24 G HN 0.737 nan 8.290 nan 0.000 0.536 25 H N 1.330 120.456 119.070 0.093 0.000 2.761 25 H HA 0.496 5.051 4.556 -0.002 0.000 0.284 25 H C 0.552 176.010 175.328 0.217 0.000 1.105 25 H CA 0.016 56.135 56.048 0.118 0.000 1.352 25 H CB 0.621 30.428 29.762 0.075 0.000 1.423 25 H HN 0.298 nan 8.280 nan 0.000 0.464 26 K N 4.215 124.740 120.400 0.209 0.000 2.172 26 K HA 0.440 4.759 4.320 -0.002 0.000 0.276 26 K C -0.786 175.978 176.600 0.273 0.000 1.013 26 K CA -0.589 55.789 56.287 0.152 0.000 0.913 26 K CB 1.311 33.828 32.500 0.030 0.000 1.055 26 K HN 0.459 nan 8.250 nan 0.000 0.461 27 F N -2.282 117.671 119.950 0.006 0.000 2.773 27 F HA 0.587 5.113 4.527 -0.002 0.000 0.314 27 F C -1.313 174.497 175.800 0.015 0.000 1.160 27 F CA -1.012 56.991 58.000 0.005 0.000 0.920 27 F CB 1.298 40.285 39.000 -0.021 0.000 1.323 27 F HN 0.304 nan 8.300 nan 0.000 0.457 28 S N 0.539 116.307 115.700 0.113 0.000 2.541 28 S HA 0.837 5.306 4.470 -0.002 0.000 0.271 28 S C -1.548 173.181 174.600 0.214 0.000 1.133 28 S CA -0.777 57.453 58.200 0.051 0.000 0.876 28 S CB 2.060 65.271 63.200 0.019 0.000 1.105 28 S HN 0.704 nan 8.310 nan 0.000 0.470 29 V N 1.768 121.815 119.914 0.222 0.000 2.876 29 V HA 0.845 4.964 4.120 -0.002 0.000 0.312 29 V C -0.342 175.868 176.094 0.193 0.000 1.085 29 V CA -0.763 61.716 62.300 0.297 0.000 0.945 29 V CB 2.065 34.159 31.823 0.450 0.000 1.017 29 V HN 0.934 nan 8.190 nan 0.000 0.428 30 S N 2.190 117.988 115.700 0.163 0.000 2.500 30 S HA 0.890 5.359 4.470 -0.002 0.000 0.301 30 S C -0.345 174.251 174.600 -0.008 0.000 1.092 30 S CA -0.005 58.234 58.200 0.065 0.000 1.030 30 S CB 1.755 64.973 63.200 0.029 0.000 1.031 30 S HN 1.408 nan 8.310 nan 0.000 0.483 31 G N 2.258 110.985 108.800 -0.121 0.000 2.643 31 G HA2 0.616 4.574 3.960 -0.002 0.000 0.305 31 G HA3 0.616 4.574 3.960 -0.002 0.000 0.305 31 G C -1.463 173.210 174.900 -0.377 0.000 1.387 31 G CA -0.676 44.137 45.100 -0.480 0.000 0.982 31 G HN 0.714 nan 8.290 nan 0.000 0.501 32 E N 0.301 120.245 120.200 -0.428 0.000 2.266 32 E HA 0.731 5.079 4.350 -0.002 0.000 0.268 32 E C 0.020 176.426 176.600 -0.322 0.000 0.879 32 E CA -0.794 55.434 56.400 -0.287 0.000 0.762 32 E CB 2.724 32.302 29.700 -0.204 0.000 1.199 32 E HN 0.825 nan 8.360 nan 0.000 0.422 33 G N 0.830 109.482 108.800 -0.247 0.000 2.427 33 G HA2 0.348 4.307 3.960 -0.002 0.000 0.306 33 G HA3 0.348 4.307 3.960 -0.002 0.000 0.306 33 G C -1.437 173.341 174.900 -0.205 0.000 1.280 33 G CA -0.602 44.355 45.100 -0.239 0.000 0.837 33 G HN 0.304 nan 8.290 nan 0.000 0.482 34 E N -1.740 118.326 120.200 -0.222 0.000 2.336 34 E HA 0.795 5.144 4.350 -0.002 0.000 0.267 34 E C -0.186 176.194 176.600 -0.366 0.000 0.906 34 E CA -0.504 55.765 56.400 -0.219 0.000 0.781 34 E CB 2.197 31.821 29.700 -0.127 0.000 1.261 34 E HN 1.665 nan 8.360 nan 0.000 0.436 35 G N 0.106 108.621 108.800 -0.475 0.000 2.643 35 G HA2 0.505 4.464 3.960 -0.002 0.000 0.305 35 G HA3 0.505 4.464 3.960 -0.002 0.000 0.305 35 G C -1.474 173.351 174.900 -0.124 0.000 1.387 35 G CA -0.572 44.044 45.100 -0.808 0.000 0.982 35 G HN 0.401 nan 8.290 nan 0.000 0.501 36 D N 2.037 122.478 120.400 0.068 0.000 2.412 36 D HA 0.423 5.062 4.640 -0.002 0.000 0.276 36 D C 1.343 177.816 176.300 0.287 0.000 1.196 36 D CA -0.087 54.053 54.000 0.234 0.000 0.905 36 D CB 1.255 42.185 40.800 0.218 0.000 1.081 36 D HN 0.376 nan 8.370 nan 0.000 0.502 37 A N 1.982 125.051 122.820 0.416 0.000 2.042 37 A HA -0.196 4.123 4.320 -0.002 0.000 0.222 37 A C 2.036 179.692 177.584 0.120 0.000 1.167 37 A CA 1.802 54.013 52.037 0.290 0.000 0.649 37 A CB -0.425 18.712 19.000 0.228 0.000 0.809 37 A HN 0.508 nan 8.150 nan 0.000 0.457 38 T N -1.696 112.854 114.554 -0.006 0.000 2.849 38 T HA -0.138 4.210 4.350 -0.002 0.000 0.270 38 T C 1.023 175.504 174.700 -0.365 0.000 1.066 38 T CA 1.747 63.691 62.100 -0.260 0.000 1.130 38 T CB -0.334 68.233 68.868 -0.501 0.000 0.864 38 T HN 0.656 nan 8.240 nan 0.000 0.481 39 Y N -0.488 119.910 120.300 0.164 0.000 2.481 39 Y HA 0.437 4.985 4.550 -0.002 0.000 0.247 39 Y C 1.728 177.768 175.900 0.234 0.000 1.151 39 Y CA -0.861 57.350 58.100 0.185 0.000 1.238 39 Y CB -0.020 38.564 38.460 0.206 0.000 1.179 39 Y HN 0.202 nan 8.280 nan 0.000 0.524 40 G N 1.364 110.341 108.800 0.295 0.000 2.225 40 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.267 40 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.267 40 G C 0.269 175.299 174.900 0.217 0.000 1.024 40 G CA 0.560 45.806 45.100 0.245 0.000 0.784 40 G HN 0.333 nan 8.290 nan 0.000 0.507 41 K N -0.134 120.373 120.400 0.178 0.000 2.185 41 K HA 0.740 5.058 4.320 -0.002 0.000 0.269 41 K C -0.135 176.343 176.600 -0.202 0.000 0.987 41 K CA -0.876 55.326 56.287 -0.142 0.000 0.865 41 K CB 0.636 33.100 32.500 -0.059 0.000 1.090 41 K HN 0.184 nan 8.250 nan 0.000 0.450 42 L N 2.704 123.721 121.223 -0.343 0.000 2.381 42 L HA 0.478 4.817 4.340 -0.002 0.000 0.268 42 L C -0.612 176.079 176.870 -0.298 0.000 0.997 42 L CA -0.860 53.794 54.840 -0.310 0.000 0.818 42 L CB 2.379 44.301 42.059 -0.229 0.000 1.310 42 L HN 0.820 nan 8.230 nan 0.000 0.416 43 T N 1.192 115.591 114.554 -0.258 0.000 3.031 43 T HA 0.755 5.103 4.350 -0.002 0.000 0.305 43 T C -0.879 173.693 174.700 -0.214 0.000 0.985 43 T CA -0.595 61.381 62.100 -0.207 0.000 1.008 43 T CB 0.823 69.587 68.868 -0.174 0.000 1.005 43 T HN 0.379 nan 8.240 nan 0.000 0.444 44 L N 1.556 122.657 121.223 -0.204 0.000 2.403 44 L HA 0.730 5.069 4.340 -0.002 0.000 0.253 44 L C -0.769 175.875 176.870 -0.377 0.000 1.045 44 L CA -1.262 53.362 54.840 -0.359 0.000 0.845 44 L CB 2.828 44.546 42.059 -0.568 0.000 1.447 44 L HN 0.661 nan 8.230 nan 0.000 0.411 45 K N 0.940 120.990 120.400 -0.582 0.000 2.507 45 K HA 0.606 4.925 4.320 -0.002 0.000 0.251 45 K C -1.955 174.247 176.600 -0.662 0.000 0.943 45 K CA -0.395 55.642 56.287 -0.416 0.000 0.794 45 K CB 1.612 33.984 32.500 -0.214 0.000 1.188 45 K HN 0.317 nan 8.250 nan 0.000 0.428 46 F N 4.519 124.348 119.950 -0.202 0.000 2.469 46 F HA 0.511 5.037 4.527 -0.001 0.000 0.332 46 F C 0.165 175.931 175.800 -0.056 0.000 1.103 46 F CA -0.938 56.941 58.000 -0.202 0.000 0.979 46 F CB 1.298 40.108 39.000 -0.317 0.000 1.137 46 F HN 0.161 nan 8.300 nan 0.000 0.463 47 I N 2.074 122.798 120.570 0.257 0.000 2.509 47 I HA 0.188 4.357 4.170 -0.002 0.000 0.293 47 I C -0.631 175.747 176.117 0.436 0.000 1.020 47 I CA -0.718 60.766 61.300 0.306 0.000 1.088 47 I CB 1.635 39.724 38.000 0.148 0.000 1.267 47 I HN 0.589 nan 8.210 nan 0.000 0.430 48 C N 6.149 125.741 119.300 0.487 0.000 2.135 48 C HA 0.224 4.683 4.460 -0.002 0.000 0.345 48 C C 1.928 177.063 174.990 0.242 0.000 1.067 48 C CA -0.050 59.197 59.018 0.383 0.000 1.517 48 C CB -1.278 26.647 27.740 0.308 0.000 1.923 48 C HN 1.014 nan 8.230 nan 0.000 0.466 49 T N 1.016 115.690 114.554 0.199 0.000 2.803 49 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 49 T C 1.455 176.223 174.700 0.112 0.000 1.052 49 T CA 2.215 64.395 62.100 0.132 0.000 1.136 49 T CB -0.653 68.276 68.868 0.101 0.000 0.864 49 T HN 0.823 nan 8.240 nan 0.000 0.467 50 T N -1.713 112.919 114.554 0.129 0.000 3.148 50 T HA 0.534 4.883 4.350 -0.002 0.000 0.253 50 T C 1.337 176.097 174.700 0.101 0.000 1.134 50 T CA 0.256 62.420 62.100 0.108 0.000 1.051 50 T CB -0.345 68.599 68.868 0.127 0.000 0.959 50 T HN 1.007 nan 8.240 nan 0.000 0.525 51 G N 0.617 109.484 108.800 0.111 0.000 2.253 51 G HA2 0.053 4.012 3.960 -0.002 0.000 0.190 51 G HA3 0.053 4.012 3.960 -0.002 0.000 0.190 51 G C -1.090 173.868 174.900 0.096 0.000 1.274 51 G CA -0.574 44.581 45.100 0.091 0.000 1.275 51 G HN 0.353 nan 8.290 nan 0.000 0.518 52 K N -0.131 120.303 120.400 0.056 0.000 2.276 52 K HA 0.589 4.907 4.320 -0.002 0.000 0.283 52 K C 0.242 176.808 176.600 -0.056 0.000 1.044 52 K CA -0.364 55.936 56.287 0.022 0.000 0.944 52 K CB 0.999 33.497 32.500 -0.003 0.000 1.012 52 K HN 0.945 nan 8.250 nan 0.000 0.472 53 L N 6.801 127.933 121.223 -0.150 0.000 2.477 53 L HA 0.203 4.542 4.340 -0.002 0.000 0.272 53 L C -1.278 175.350 176.870 -0.403 0.000 1.157 53 L CA -1.168 53.417 54.840 -0.425 0.000 0.889 53 L CB 0.888 42.466 42.059 -0.801 0.000 1.158 53 L HN 0.528 nan 8.230 nan 0.000 0.473 54 P HA -0.101 nan 4.420 nan 0.000 0.218 54 P C 0.187 177.253 177.300 -0.391 0.000 1.149 54 P CA 1.073 63.938 63.100 -0.391 0.000 0.817 54 P CB -0.196 31.277 31.700 -0.378 0.000 0.785 55 V N -5.490 114.027 119.914 -0.661 0.000 3.284 55 V HA 0.694 4.813 4.120 -0.002 0.000 0.309 55 V C -2.847 172.805 176.094 -0.738 0.000 1.190 55 V CA -2.944 58.954 62.300 -0.670 0.000 1.038 55 V CB 0.674 32.153 31.823 -0.574 0.000 1.198 55 V HN -0.265 nan 8.190 nan 0.000 0.465 56 P HA 0.349 nan 4.420 nan 0.000 0.292 56 P C -0.288 176.857 177.300 -0.258 0.000 1.283 56 P CA -0.345 62.462 63.100 -0.489 0.000 0.835 56 P CB 0.957 32.404 31.700 -0.422 0.000 1.017 57 W N 3.629 124.909 121.300 -0.033 0.000 2.301 57 W HA -0.175 4.484 4.660 -0.002 0.000 0.325 57 W C -0.584 175.961 176.519 0.044 0.000 1.250 57 W CA 1.820 59.204 57.345 0.066 0.000 1.261 57 W CB -2.742 26.860 29.460 0.237 0.000 1.157 57 W HN 0.479 nan 8.180 nan 0.000 0.473 58 P HA -0.248 nan 4.420 nan 0.000 0.218 58 P C 1.571 179.034 177.300 0.272 0.000 1.146 58 P CA 3.024 66.320 63.100 0.328 0.000 0.820 58 P CB -0.716 31.173 31.700 0.316 0.000 0.778 59 T N -3.684 110.874 114.554 0.006 0.000 2.962 59 T HA -0.045 4.304 4.350 -0.002 0.000 0.270 59 T C 1.617 176.428 174.700 0.185 0.000 1.088 59 T CA 0.839 62.981 62.100 0.071 0.000 1.127 59 T CB -1.012 67.836 68.868 -0.033 0.000 0.883 59 T HN 0.081 nan 8.240 nan 0.000 0.493 60 L N 0.452 121.651 121.223 -0.040 0.000 2.477 60 L HA 0.171 4.510 4.340 -0.002 0.000 0.220 60 L C 2.664 179.251 176.870 -0.472 0.000 1.106 60 L CA -0.069 54.506 54.840 -0.442 0.000 0.851 60 L CB -0.365 41.107 42.059 -0.978 0.000 0.994 60 L HN 0.103 nan 8.230 nan 0.000 0.462 61 V N 0.746 120.599 119.914 -0.102 0.000 2.236 61 V HA -0.416 3.703 4.120 -0.002 0.000 0.255 61 V C 2.796 178.900 176.094 0.017 0.000 1.068 61 V CA 2.868 65.134 62.300 -0.057 0.000 1.044 61 V CB -1.352 30.322 31.823 -0.249 0.000 0.653 61 V HN 0.709 nan 8.190 nan 0.000 0.448 62 T N -3.191 111.455 114.554 0.154 0.000 2.803 62 T HA -0.228 4.121 4.350 -0.002 0.000 0.269 62 T C 1.693 176.512 174.700 0.198 0.000 1.052 62 T CA 2.074 64.308 62.100 0.224 0.000 1.136 62 T CB -0.702 68.418 68.868 0.421 0.000 0.864 62 T HN 0.513 nan 8.240 nan 0.000 0.467 63 T N 1.361 115.974 114.554 0.099 0.000 2.770 63 T HA 0.196 4.545 4.350 -0.002 0.000 0.263 63 T C 0.623 175.425 174.700 0.170 0.000 1.039 63 T CA 0.346 62.482 62.100 0.059 0.000 1.142 63 T CB -0.374 68.407 68.868 -0.145 0.000 0.868 63 T HN 0.233 nan 8.240 nan 0.000 0.435 69 Q N 0.475 120.198 119.800 -0.129 0.000 2.449 69 Q HA -0.158 4.181 4.340 -0.002 0.000 0.214 69 Q C 2.103 177.774 176.000 -0.548 0.000 0.986 69 Q CA 2.047 57.538 55.803 -0.520 0.000 0.893 69 Q CB -0.273 27.794 28.738 -1.118 0.000 0.940 69 Q HN 1.129 nan 8.270 nan 0.000 0.477 70 C N -1.638 117.457 119.300 -0.341 0.000 2.466 70 C HA 0.031 4.489 4.460 -0.002 0.000 0.283 70 C C 1.477 176.005 174.990 -0.769 0.000 1.472 70 C CA -0.422 58.295 59.018 -0.502 0.000 1.765 70 C CB -1.338 26.090 27.740 -0.519 0.000 1.724 70 C HN 0.235 nan 8.230 nan 0.000 0.560 71 F N 1.887 121.735 119.950 -0.171 0.000 2.732 71 F HA 0.246 4.772 4.527 -0.002 0.000 0.303 71 F C 1.465 177.247 175.800 -0.029 0.000 1.110 71 F CA -0.048 57.912 58.000 -0.067 0.000 1.355 71 F CB -0.367 38.638 39.000 0.009 0.000 1.081 71 F HN 0.047 nan 8.300 nan 0.000 0.565 72 S N 0.681 116.420 115.700 0.066 0.000 2.585 72 S HA 0.228 4.697 4.470 -0.002 0.000 0.273 72 S C 0.379 175.084 174.600 0.175 0.000 1.339 72 S CA -0.632 57.635 58.200 0.112 0.000 1.028 72 S CB 0.833 64.099 63.200 0.110 0.000 0.906 72 S HN 0.253 nan 8.310 nan 0.000 0.528 73 R N 1.771 122.342 120.500 0.118 0.000 2.202 73 R HA 0.229 4.568 4.340 -0.002 0.000 0.334 73 R C -1.668 174.670 176.300 0.063 0.000 1.036 73 R CA -0.252 55.919 56.100 0.120 0.000 0.878 73 R CB 0.221 30.584 30.300 0.105 0.000 1.067 73 R HN 0.575 nan 8.270 nan 0.000 0.457 74 Y N 6.192 126.483 120.300 -0.015 0.000 2.353 74 Y HA 0.312 4.860 4.550 -0.002 0.000 0.340 74 Y C -1.702 174.167 175.900 -0.051 0.000 0.972 74 Y CA -2.335 55.738 58.100 -0.045 0.000 1.157 74 Y CB 1.305 39.736 38.460 -0.049 0.000 1.157 74 Y HN 0.597 nan 8.280 nan 0.000 0.495 75 P HA -0.028 nan 4.420 nan 0.000 0.269 75 P C 0.522 177.837 177.300 0.024 0.000 1.215 75 P CA 0.106 63.230 63.100 0.041 0.000 0.780 75 P CB 0.952 32.723 31.700 0.118 0.000 0.898 76 D N 1.251 121.718 120.400 0.111 0.000 2.133 76 D HA -0.284 4.355 4.640 -0.002 0.000 0.192 76 D C 1.492 177.841 176.300 0.082 0.000 1.001 76 D CA 1.517 55.574 54.000 0.096 0.000 0.844 76 D CB -0.256 40.609 40.800 0.109 0.000 0.944 76 D HN 0.568 nan 8.370 nan 0.000 0.447 77 H N -0.690 118.403 119.070 0.038 0.000 2.567 77 H HA 0.006 4.561 4.556 -0.002 0.000 0.276 77 H C 1.214 176.584 175.328 0.070 0.000 1.016 77 H CA 0.639 56.711 56.048 0.040 0.000 1.186 77 H CB -0.392 29.384 29.762 0.024 0.000 1.351 77 H HN 0.366 nan 8.280 nan 0.000 0.605 78 M N -0.171 119.213 119.600 -0.360 0.000 2.289 78 M HA 0.022 4.501 4.480 -0.002 0.000 0.335 78 M C 1.586 177.935 176.300 0.081 0.000 0.961 78 M CA -0.106 55.095 55.300 -0.166 0.000 1.018 78 M CB 0.958 33.318 32.600 -0.400 0.000 1.678 78 M HN -0.040 nan 8.290 nan 0.000 0.589 79 K N 1.068 121.480 120.400 0.020 0.000 2.127 79 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 79 K C 1.660 178.189 176.600 -0.118 0.000 1.047 79 K CA 1.977 58.249 56.287 -0.026 0.000 0.927 79 K CB -1.008 31.475 32.500 -0.028 0.000 0.716 79 K HN 0.667 nan 8.250 nan 0.000 0.450 80 R N 0.232 120.645 120.500 -0.146 0.000 2.303 80 R HA -0.111 4.228 4.340 -0.002 0.000 0.225 80 R C 1.345 177.385 176.300 -0.434 0.000 1.114 80 R CA 1.873 57.808 56.100 -0.276 0.000 1.007 80 R CB -0.555 29.569 30.300 -0.293 0.000 0.861 80 R HN 0.517 nan 8.270 nan 0.000 0.471 81 H N -0.237 118.759 119.070 -0.123 0.000 2.586 81 H HA 0.094 4.649 4.556 -0.002 0.000 0.273 81 H C -0.299 174.911 175.328 -0.196 0.000 0.997 81 H CA -0.265 55.711 56.048 -0.121 0.000 1.177 81 H CB 0.287 29.915 29.762 -0.223 0.000 1.471 81 H HN 0.188 nan 8.280 nan 0.000 0.538 82 D N 1.207 121.387 120.400 -0.367 0.000 2.455 82 D HA -0.070 4.569 4.640 -0.002 0.000 0.234 82 D C 1.023 177.134 176.300 -0.315 0.000 1.224 82 D CA -0.309 53.272 54.000 -0.699 0.000 0.999 82 D CB -0.379 39.865 40.800 -0.928 0.000 1.072 82 D HN 0.173 nan 8.370 nan 0.000 0.514 83 F N 3.729 123.438 119.950 -0.401 0.000 2.113 83 F HA -0.145 4.381 4.527 -0.002 0.000 0.297 83 F C 1.308 176.883 175.800 -0.376 0.000 1.103 83 F CA 1.185 58.935 58.000 -0.417 0.000 1.248 83 F CB -0.227 38.443 39.000 -0.551 0.000 0.999 83 F HN 0.179 nan 8.300 nan 0.000 0.475 84 F N 1.429 121.249 119.950 -0.216 0.000 2.063 84 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 84 F C 2.452 178.084 175.800 -0.279 0.000 1.109 84 F CA 2.074 59.883 58.000 -0.319 0.000 1.212 84 F CB -1.199 37.741 39.000 -0.101 0.000 0.973 84 F HN -0.105 nan 8.300 nan 0.000 0.480 85 K N 0.032 120.352 120.400 -0.134 0.000 2.148 85 K HA -0.121 4.197 4.320 -0.002 0.000 0.204 85 K C 2.342 178.906 176.600 -0.060 0.000 1.050 85 K CA 1.317 57.498 56.287 -0.177 0.000 0.942 85 K CB -0.380 31.926 32.500 -0.322 0.000 0.724 85 K HN 0.312 nan 8.250 nan 0.000 0.446 86 S N 0.916 116.504 115.700 -0.186 0.000 2.419 86 S HA -0.124 4.345 4.470 -0.002 0.000 0.233 86 S C 2.045 176.548 174.600 -0.161 0.000 1.016 86 S CA 1.099 59.196 58.200 -0.173 0.000 0.974 86 S CB -0.117 62.962 63.200 -0.200 0.000 0.786 86 S HN 0.278 nan 8.310 nan 0.000 0.492 87 A N 1.677 124.353 122.820 -0.239 0.000 2.167 87 A HA 0.359 4.678 4.320 -0.002 0.000 0.214 87 A C 1.133 178.739 177.584 0.036 0.000 1.151 87 A CA 0.077 52.036 52.037 -0.130 0.000 0.735 87 A CB -0.552 18.355 19.000 -0.155 0.000 0.802 87 A HN 0.568 nan 8.150 nan 0.000 0.467 88 M N -0.710 118.948 119.600 0.097 0.000 2.235 88 M HA 0.047 4.526 4.480 -0.002 0.000 0.316 88 M C -1.010 175.363 176.300 0.121 0.000 1.035 88 M CA 0.220 55.642 55.300 0.204 0.000 1.084 88 M CB -1.106 31.774 32.600 0.467 0.000 1.529 88 M HN 0.140 nan 8.290 nan 0.000 0.440 89 P HA -0.285 nan 4.420 nan 0.000 0.253 89 P C 0.610 177.995 177.300 0.141 0.000 0.660 89 P CA 1.790 64.973 63.100 0.138 0.000 1.098 89 P CB -1.110 30.577 31.700 -0.022 0.000 0.668 90 E N 0.876 121.122 120.200 0.077 0.000 2.065 90 E HA 0.204 4.553 4.350 -0.002 0.000 0.201 90 E C 1.432 178.065 176.600 0.056 0.000 1.016 90 E CA 2.436 58.871 56.400 0.059 0.000 0.818 90 E CB -0.913 28.813 29.700 0.042 0.000 0.749 90 E HN 0.835 nan 8.360 nan 0.000 0.453 91 G N -1.164 107.672 108.800 0.061 0.000 2.549 91 G HA2 0.056 4.015 3.960 -0.002 0.000 0.404 91 G HA3 0.056 4.015 3.960 -0.002 0.000 0.404 91 G C -1.136 173.805 174.900 0.069 0.000 1.292 91 G CA -0.535 44.554 45.100 -0.017 0.000 0.935 91 G HN 0.435 nan 8.290 nan 0.000 0.512 92 Y N -3.488 116.860 120.300 0.080 0.000 2.656 92 Y HA 0.729 5.278 4.550 -0.002 0.000 0.334 92 Y C -0.319 175.666 175.900 0.143 0.000 1.179 92 Y CA -1.394 56.779 58.100 0.122 0.000 1.050 92 Y CB 0.788 39.355 38.460 0.177 0.000 1.308 92 Y HN 0.932 nan 8.280 nan 0.000 0.456 93 V N 2.202 122.369 119.914 0.421 0.000 2.427 93 V HA 0.484 4.603 4.120 -0.002 0.000 0.286 93 V C -0.560 175.781 176.094 0.411 0.000 1.034 93 V CA -0.553 61.934 62.300 0.311 0.000 0.893 93 V CB 1.189 33.138 31.823 0.210 0.000 0.982 93 V HN 0.812 nan 8.190 nan 0.000 0.452 94 Q N 3.122 123.130 119.800 0.346 0.000 2.327 94 Q HA 0.534 4.873 4.340 -0.002 0.000 0.270 94 Q C -0.960 175.166 176.000 0.211 0.000 1.022 94 Q CA -0.409 55.588 55.803 0.323 0.000 0.773 94 Q CB 1.864 30.840 28.738 0.396 0.000 1.251 94 Q HN 0.840 nan 8.270 nan 0.000 0.457 95 E N 2.695 123.000 120.200 0.175 0.000 2.256 95 E HA 0.607 4.956 4.350 -0.002 0.000 0.267 95 E C -1.202 175.472 176.600 0.123 0.000 0.892 95 E CA -0.750 55.726 56.400 0.126 0.000 0.775 95 E CB 1.905 31.665 29.700 0.101 0.000 1.207 95 E HN 0.428 nan 8.360 nan 0.000 0.420 96 R N 0.573 121.127 120.500 0.089 0.000 2.680 96 R HA 0.444 4.783 4.340 -0.002 0.000 0.269 96 R C -1.536 174.756 176.300 -0.012 0.000 1.026 96 R CA -0.645 55.497 56.100 0.069 0.000 0.889 96 R CB 2.411 32.765 30.300 0.090 0.000 1.241 96 R HN 0.438 nan 8.270 nan 0.000 0.463 97 T N 3.028 117.546 114.554 -0.061 0.000 2.847 97 T HA 0.487 4.836 4.350 -0.002 0.000 0.291 97 T C -0.228 174.252 174.700 -0.368 0.000 0.998 97 T CA -0.491 61.447 62.100 -0.270 0.000 0.967 97 T CB 0.753 69.405 68.868 -0.360 0.000 0.954 97 T HN 0.295 nan 8.240 nan 0.000 0.441 98 I N 3.892 124.169 120.570 -0.488 0.000 2.359 98 I HA 0.367 4.536 4.170 -0.002 0.000 0.284 98 I C -0.871 174.825 176.117 -0.702 0.000 1.018 98 I CA -0.774 60.150 61.300 -0.628 0.000 1.173 98 I CB 0.767 38.321 38.000 -0.744 0.000 1.326 98 I HN 0.546 nan 8.210 nan 0.000 0.462 99 F N 5.947 125.685 119.950 -0.353 0.000 2.390 99 F HA 0.352 4.878 4.527 -0.002 0.000 0.361 99 F C 0.111 175.717 175.800 -0.323 0.000 1.124 99 F CA -0.423 57.417 58.000 -0.266 0.000 1.149 99 F CB 0.265 39.182 39.000 -0.139 0.000 1.160 99 F HN 0.244 nan 8.300 nan 0.000 0.501 100 F N 2.142 122.111 119.950 0.031 0.000 2.444 100 F HA 0.176 4.702 4.527 -0.002 0.000 0.360 100 F C 0.754 176.572 175.800 0.030 0.000 1.106 100 F CA -0.491 57.527 58.000 0.030 0.000 1.170 100 F CB 0.710 39.725 39.000 0.024 0.000 1.113 100 F HN 0.225 nan 8.300 nan 0.000 0.521 101 K N 3.645 124.157 120.400 0.186 0.000 2.524 101 K HA -0.077 4.241 4.320 -0.002 0.000 0.279 101 K C 0.398 177.051 176.600 0.089 0.000 0.993 101 K CA 0.198 56.549 56.287 0.106 0.000 1.030 101 K CB -0.306 32.238 32.500 0.074 0.000 0.891 101 K HN 0.828 nan 8.250 nan 0.000 0.488 102 D N 0.886 121.311 120.400 0.042 0.000 2.882 102 D HA -0.198 4.441 4.640 -0.002 0.000 0.229 102 D C 0.025 176.329 176.300 0.008 0.000 1.167 102 D CA 1.852 55.862 54.000 0.018 0.000 0.759 102 D CB -0.505 40.305 40.800 0.017 0.000 1.088 102 D HN 0.767 nan 8.370 nan 0.000 0.425 103 D N -1.851 118.550 120.400 0.001 0.000 3.158 103 D HA 0.533 5.172 4.640 -0.002 0.000 0.314 103 D C 0.621 176.743 176.300 -0.296 0.000 1.308 103 D CA 0.255 54.211 54.000 -0.073 0.000 1.001 103 D CB 0.576 41.388 40.800 0.019 0.000 1.389 103 D HN -0.015 nan 8.370 nan 0.000 0.595 104 G N -0.769 107.506 108.800 -0.875 0.000 2.611 104 G HA2 0.458 4.417 3.960 -0.002 0.000 0.273 104 G HA3 0.458 4.417 3.960 -0.002 0.000 0.273 104 G C -0.338 173.991 174.900 -0.950 0.000 1.305 104 G CA -0.162 43.871 45.100 -1.778 0.000 1.010 104 G HN 0.687 nan 8.290 nan 0.000 0.509 105 N N -2.973 115.331 118.700 -0.659 0.000 2.357 105 N HA 0.516 5.255 4.740 -0.002 0.000 0.284 105 N C -1.873 173.770 175.510 0.222 0.000 1.236 105 N CA -0.860 52.109 53.050 -0.135 0.000 0.774 105 N CB 1.574 39.838 38.487 -0.372 0.000 1.534 105 N HN 0.343 nan 8.380 nan 0.000 0.478 106 Y N -0.797 119.554 120.300 0.086 0.000 2.409 106 Y HA 0.607 5.156 4.550 -0.002 0.000 0.339 106 Y C -0.195 175.642 175.900 -0.105 0.000 1.033 106 Y CA -1.065 57.087 58.100 0.086 0.000 1.094 106 Y CB 1.990 40.512 38.460 0.104 0.000 1.210 106 Y HN 0.418 nan 8.280 nan 0.000 0.456 107 K N 1.339 121.808 120.400 0.116 0.000 2.376 107 K HA 0.792 5.111 4.320 -0.002 0.000 0.257 107 K C -0.624 175.984 176.600 0.014 0.000 0.939 107 K CA -0.731 55.563 56.287 0.012 0.000 0.809 107 K CB 1.533 34.032 32.500 -0.002 0.000 1.121 107 K HN 0.873 nan 8.250 nan 0.000 0.425 108 T N -0.081 114.480 114.554 0.011 0.000 2.903 108 T HA 0.709 5.058 4.350 -0.002 0.000 0.299 108 T C -0.671 174.055 174.700 0.044 0.000 1.093 108 T CA -1.083 61.028 62.100 0.017 0.000 1.002 108 T CB 1.807 70.687 68.868 0.019 0.000 1.127 108 T HN 0.555 nan 8.240 nan 0.000 0.488 109 R N 1.005 121.534 120.500 0.048 0.000 2.515 109 R HA 0.771 5.109 4.340 -0.002 0.000 0.291 109 R C -1.533 174.812 176.300 0.074 0.000 1.046 109 R CA -0.364 55.777 56.100 0.067 0.000 0.914 109 R CB 1.421 31.751 30.300 0.050 0.000 1.191 109 R HN 1.153 nan 8.270 nan 0.000 0.435 110 A N 3.121 126.003 122.820 0.104 0.000 2.527 110 A HA 0.647 4.966 4.320 -0.002 0.000 0.293 110 A C -1.366 176.273 177.584 0.091 0.000 1.117 110 A CA -0.817 51.278 52.037 0.096 0.000 0.723 110 A CB 1.836 20.909 19.000 0.120 0.000 1.313 110 A HN 0.760 nan 8.150 nan 0.000 0.411 111 E N 0.289 120.518 120.200 0.049 0.000 2.199 111 E HA 0.511 4.860 4.350 -0.002 0.000 0.265 111 E C -1.520 175.035 176.600 -0.075 0.000 0.882 111 E CA -0.644 55.759 56.400 0.006 0.000 0.759 111 E CB 2.293 31.999 29.700 0.010 0.000 1.148 111 E HN 0.320 nan 8.360 nan 0.000 0.412 112 V N 4.557 124.330 119.914 -0.236 0.000 2.334 112 V HA 0.394 4.513 4.120 -0.002 0.000 0.281 112 V C -0.294 175.563 176.094 -0.395 0.000 1.016 112 V CA -0.412 61.647 62.300 -0.402 0.000 0.832 112 V CB 0.647 32.128 31.823 -0.570 0.000 0.999 112 V HN 0.672 nan 8.190 nan 0.000 0.439 113 K N 3.484 123.745 120.400 -0.231 0.000 2.578 113 K HA 0.647 4.966 4.320 -0.002 0.000 0.287 113 K C -1.586 174.931 176.600 -0.137 0.000 1.010 113 K CA -0.932 55.274 56.287 -0.135 0.000 0.889 113 K CB 1.445 33.916 32.500 -0.048 0.000 1.514 113 K HN 0.157 nan 8.250 nan 0.000 0.424 114 F N 1.317 121.245 119.950 -0.037 0.000 2.394 114 F HA 0.305 4.831 4.527 -0.002 0.000 0.340 114 F C 0.081 175.863 175.800 -0.029 0.000 1.105 114 F CA -0.098 57.881 58.000 -0.036 0.000 1.124 114 F CB 1.516 40.478 39.000 -0.064 0.000 1.145 114 F HN 0.355 nan 8.300 nan 0.000 0.505 115 E N 3.074 123.379 120.200 0.176 0.000 2.346 115 E HA 0.411 4.759 4.350 -0.002 0.000 0.239 115 E C 0.586 177.249 176.600 0.105 0.000 0.943 115 E CA -0.030 56.429 56.400 0.099 0.000 0.751 115 E CB 1.156 30.885 29.700 0.048 0.000 1.241 115 E HN 0.851 nan 8.360 nan 0.000 0.423 116 G N 4.576 113.427 108.800 0.085 0.000 2.514 116 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.265 116 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.265 116 G C 0.270 175.216 174.900 0.076 0.000 1.150 116 G CA 0.358 45.487 45.100 0.049 0.000 0.959 116 G HN 0.566 nan 8.290 nan 0.000 0.556 117 D N 0.102 120.549 120.400 0.080 0.000 2.424 117 D HA 0.393 5.031 4.640 -0.002 0.000 0.220 117 D C 0.751 177.205 176.300 0.257 0.000 1.150 117 D CA 0.835 54.899 54.000 0.107 0.000 0.831 117 D CB 0.225 41.024 40.800 -0.002 0.000 0.981 117 D HN 0.479 nan 8.370 nan 0.000 0.500 118 T N 1.192 115.886 114.554 0.233 0.000 2.824 118 T HA 0.289 4.638 4.350 -0.002 0.000 0.280 118 T C -0.480 174.240 174.700 0.033 0.000 0.995 118 T CA -0.782 61.398 62.100 0.134 0.000 1.009 118 T CB 1.562 70.460 68.868 0.050 0.000 0.955 118 T HN 0.086 nan 8.240 nan 0.000 0.452 119 L N 5.124 126.267 121.223 -0.133 0.000 2.281 119 L HA 0.536 4.875 4.340 -0.002 0.000 0.285 119 L C -0.922 175.855 176.870 -0.156 0.000 1.074 119 L CA -0.205 54.397 54.840 -0.396 0.000 0.817 119 L CB 0.731 42.587 42.059 -0.338 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.227 125.046 119.914 -0.158 0.000 2.495 120 V HA 0.392 4.511 4.120 -0.002 0.000 0.298 120 V C -0.200 175.863 176.094 -0.051 0.000 1.031 120 V CA -0.860 61.398 62.300 -0.069 0.000 0.871 120 V CB 2.013 33.809 31.823 -0.044 0.000 0.988 120 V HN 0.771 nan 8.190 nan 0.000 0.432 121 N N 2.770 121.471 118.700 0.002 0.000 2.479 121 N HA 0.333 5.072 4.740 -0.002 0.000 0.261 121 N C -0.874 174.672 175.510 0.060 0.000 0.979 121 N CA -0.385 52.689 53.050 0.039 0.000 0.930 121 N CB 1.520 40.069 38.487 0.104 0.000 1.172 121 N HN 0.414 nan 8.380 nan 0.000 0.499 122 R N 3.523 124.050 120.500 0.044 0.000 2.265 122 R HA 0.657 4.995 4.340 -0.002 0.000 0.328 122 R C -0.652 175.685 176.300 0.062 0.000 0.969 122 R CA -0.350 55.779 56.100 0.049 0.000 0.832 122 R CB -0.306 30.009 30.300 0.026 0.000 1.139 122 R HN 0.620 nan 8.270 nan 0.000 0.457 123 I N 1.301 121.915 120.570 0.074 0.000 2.730 123 I HA 0.566 4.734 4.170 -0.002 0.000 0.298 123 I C 0.327 176.455 176.117 0.018 0.000 1.089 123 I CA -0.697 60.641 61.300 0.063 0.000 1.041 123 I CB 2.423 40.484 38.000 0.102 0.000 1.235 123 I HN 0.691 nan 8.210 nan 0.000 0.423 124 E N 5.509 125.709 120.200 -0.000 0.000 2.129 124 E HA 0.706 5.055 4.350 -0.002 0.000 0.268 124 E C -1.434 175.132 176.600 -0.057 0.000 0.900 124 E CA -0.647 55.731 56.400 -0.037 0.000 0.755 124 E CB 1.881 31.569 29.700 -0.021 0.000 1.117 124 E HN 0.669 nan 8.360 nan 0.000 0.410 125 L N 1.283 122.436 121.223 -0.117 0.000 2.346 125 L HA 0.786 5.125 4.340 -0.002 0.000 0.276 125 L C -0.407 176.401 176.870 -0.103 0.000 1.006 125 L CA -0.798 53.961 54.840 -0.134 0.000 0.817 125 L CB 1.980 43.895 42.059 -0.241 0.000 1.272 125 L HN 0.452 nan 8.230 nan 0.000 0.421 126 K N 3.347 123.728 120.400 -0.030 0.000 2.483 126 K HA 0.675 4.994 4.320 -0.002 0.000 0.256 126 K C -0.722 175.977 176.600 0.165 0.000 0.961 126 K CA -0.441 55.871 56.287 0.041 0.000 0.873 126 K CB 1.619 34.143 32.500 0.040 0.000 1.107 126 K HN 0.788 nan 8.250 nan 0.000 0.432 127 G N 5.055 114.006 108.800 0.252 0.000 2.416 127 G HA2 0.629 4.588 3.960 -0.002 0.000 0.324 127 G HA3 0.629 4.588 3.960 -0.002 0.000 0.324 127 G C -0.712 174.479 174.900 0.485 0.000 1.194 127 G CA -0.726 44.691 45.100 0.528 0.000 0.922 127 G HN 0.710 nan 8.290 nan 0.000 0.467 128 I N -1.348 119.507 120.570 0.475 0.000 2.994 128 I HA 0.719 4.888 4.170 -0.002 0.000 0.306 128 I C -0.228 175.859 176.117 -0.051 0.000 1.195 128 I CA -0.805 60.639 61.300 0.240 0.000 1.001 128 I CB 2.409 40.480 38.000 0.118 0.000 1.244 128 I HN 0.490 nan 8.210 nan 0.000 0.437 129 D N 1.693 122.069 120.400 -0.039 0.000 3.017 129 D HA -0.166 4.473 4.640 -0.002 0.000 0.220 129 D C -0.607 175.502 176.300 -0.319 0.000 1.141 129 D CA 1.053 54.952 54.000 -0.169 0.000 0.848 129 D CB -1.747 38.947 40.800 -0.178 0.000 1.102 129 D HN 0.508 nan 8.370 nan 0.000 0.427 130 F N 0.456 120.410 119.950 0.007 0.000 2.399 130 F HA 0.397 4.923 4.527 -0.002 0.000 0.342 130 F C 1.263 177.047 175.800 -0.028 0.000 1.106 130 F CA -0.467 57.512 58.000 -0.036 0.000 1.196 130 F CB 1.042 39.997 39.000 -0.075 0.000 1.163 130 F HN -0.255 nan 8.300 nan 0.000 0.547 131 K N 0.763 121.233 120.400 0.117 0.000 2.234 131 K HA 0.172 4.491 4.320 -0.002 0.000 0.282 131 K C 0.687 177.324 176.600 0.061 0.000 1.039 131 K CA -0.473 55.850 56.287 0.061 0.000 0.928 131 K CB 1.369 33.885 32.500 0.026 0.000 1.039 131 K HN 0.707 nan 8.250 nan 0.000 0.470 132 E N 0.042 120.270 120.200 0.047 0.000 2.208 132 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 132 E C 1.570 178.177 176.600 0.011 0.000 0.988 132 E CA 1.270 57.685 56.400 0.025 0.000 0.828 132 E CB -0.493 29.226 29.700 0.033 0.000 0.763 132 E HN 0.917 nan 8.360 nan 0.000 0.478 133 D N 0.661 121.070 120.400 0.014 0.000 2.706 133 D HA 0.459 5.098 4.640 -0.002 0.000 0.236 133 D C 0.561 176.865 176.300 0.006 0.000 1.231 133 D CA 0.414 54.419 54.000 0.008 0.000 0.828 133 D CB -0.012 40.793 40.800 0.008 0.000 1.015 133 D HN 0.357 nan 8.370 nan 0.000 0.484 134 G N -0.661 108.142 108.800 0.004 0.000 2.644 134 G HA2 0.373 4.332 3.960 -0.002 0.000 0.307 134 G HA3 0.373 4.332 3.960 -0.002 0.000 0.307 134 G C 0.752 175.637 174.900 -0.025 0.000 1.250 134 G CA -0.300 44.799 45.100 -0.002 0.000 0.996 134 G HN 0.067 nan 8.290 nan 0.000 0.489 135 N N -0.416 118.262 118.700 -0.035 0.000 2.061 135 N HA -0.148 4.591 4.740 -0.002 0.000 0.193 135 N C 2.164 177.584 175.510 -0.149 0.000 1.030 135 N CA 1.303 54.315 53.050 -0.064 0.000 0.856 135 N CB -0.179 38.280 38.487 -0.048 0.000 1.023 135 N HN 0.494 nan 8.380 nan 0.000 0.424 136 I N 0.956 121.394 120.570 -0.220 0.000 2.130 136 I HA -0.174 3.995 4.170 -0.002 0.000 0.234 136 I C 2.343 178.251 176.117 -0.349 0.000 1.067 136 I CA 0.699 61.760 61.300 -0.398 0.000 1.339 136 I CB -0.407 37.224 38.000 -0.614 0.000 1.073 136 I HN 0.016 nan 8.210 nan 0.000 0.405 137 L N 0.359 121.449 121.223 -0.222 0.000 2.079 137 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 137 L C 2.308 179.203 176.870 0.041 0.000 1.081 137 L CA 1.576 56.335 54.840 -0.135 0.000 0.752 137 L CB -1.071 40.932 42.059 -0.093 0.000 0.896 137 L HN 0.438 nan 8.230 nan 0.000 0.433 138 G N -2.742 106.068 108.800 0.016 0.000 2.848 138 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.208 138 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.208 138 G C 0.050 175.032 174.900 0.136 0.000 1.152 138 G CA -0.167 44.966 45.100 0.056 0.000 0.789 138 G HN 0.587 nan 8.290 nan 0.000 0.531 139 H N -0.822 118.171 119.070 -0.127 0.000 2.748 139 H HA -0.135 4.419 4.556 -0.002 0.000 0.322 139 H C 0.889 176.179 175.328 -0.062 0.000 1.208 139 H CA 0.932 56.915 56.048 -0.108 0.000 1.151 139 H CB -1.826 27.876 29.762 -0.099 0.000 1.505 139 H HN 0.372 nan 8.280 nan 0.000 0.429 140 K N -0.282 120.111 120.400 -0.012 0.000 2.498 140 K HA 0.358 4.677 4.320 -0.002 0.000 0.207 140 K C 0.750 177.354 176.600 0.007 0.000 1.033 140 K CA -0.150 56.143 56.287 0.009 0.000 1.138 140 K CB 0.659 33.163 32.500 0.007 0.000 0.860 140 K HN 0.363 nan 8.250 nan 0.000 0.490 141 L N 1.212 122.427 121.223 -0.013 0.000 2.343 141 L HA 0.357 4.696 4.340 -0.002 0.000 0.275 141 L C 0.452 177.368 176.870 0.077 0.000 1.056 141 L CA -0.744 54.106 54.840 0.017 0.000 0.804 141 L CB 1.455 43.492 42.059 -0.037 0.000 1.203 141 L HN 0.130 nan 8.230 nan 0.000 0.440 142 E N 0.195 120.455 120.200 0.100 0.000 2.373 142 E HA 0.012 4.361 4.350 -0.002 0.000 0.263 142 E C -0.745 175.971 176.600 0.194 0.000 1.073 142 E CA -0.350 56.131 56.400 0.134 0.000 0.894 142 E CB 1.135 30.898 29.700 0.105 0.000 1.008 142 E HN 0.354 nan 8.360 nan 0.000 0.420 143 Y N 4.267 124.624 120.300 0.094 0.000 2.636 143 Y HA 0.238 4.787 4.550 -0.002 0.000 0.334 143 Y C -0.243 175.733 175.900 0.127 0.000 1.286 143 Y CA -0.410 57.759 58.100 0.116 0.000 1.688 143 Y CB -0.902 37.614 38.460 0.093 0.000 1.662 143 Y HN 0.658 nan 8.280 nan 0.000 0.465 144 N N 1.116 119.786 118.700 -0.051 0.000 3.308 144 N HA 0.383 5.122 4.740 -0.002 0.000 0.276 144 N C -2.369 173.232 175.510 0.152 0.000 1.533 144 N CA -1.037 52.004 53.050 -0.014 0.000 0.878 144 N CB 1.276 39.789 38.487 0.044 0.000 1.566 144 N HN 0.133 nan 8.380 nan 0.000 0.546 145 Y N -1.030 119.270 120.300 -0.000 0.000 2.521 145 Y HA 0.447 4.996 4.550 -0.002 0.000 0.332 145 Y C -1.212 174.717 175.900 0.048 0.000 1.121 145 Y CA -0.639 57.501 58.100 0.067 0.000 1.037 145 Y CB 1.793 40.291 38.460 0.063 0.000 1.330 145 Y HN 0.784 nan 8.280 nan 0.000 0.452 146 N N 0.657 119.353 118.700 -0.007 0.000 2.478 146 N HA 0.562 5.301 4.740 -0.002 0.000 0.275 146 N C -1.177 174.265 175.510 -0.113 0.000 1.221 146 N CA -0.844 52.146 53.050 -0.101 0.000 0.979 146 N CB 0.989 39.282 38.487 -0.322 0.000 1.202 146 N HN 0.388 nan 8.380 nan 0.000 0.564 147 S N -0.224 115.338 115.700 -0.232 0.000 2.584 147 S HA 0.315 4.784 4.470 -0.002 0.000 0.273 147 S C -0.849 173.464 174.600 -0.478 0.000 1.311 147 S CA -0.338 57.763 58.200 -0.165 0.000 1.034 147 S CB 0.215 63.365 63.200 -0.084 0.000 0.939 147 S HN 0.455 nan 8.310 nan 0.000 0.513 148 H N 0.083 119.141 119.070 -0.020 0.000 3.016 148 H HA 0.449 5.004 4.556 -0.002 0.000 0.362 148 H C -0.835 174.404 175.328 -0.149 0.000 1.233 148 H CA -0.898 55.104 56.048 -0.077 0.000 1.124 148 H CB 1.044 30.762 29.762 -0.074 0.000 1.850 148 H HN 0.419 nan 8.280 nan 0.000 0.549 149 N N 0.909 119.553 118.700 -0.094 0.000 2.421 149 N HA 0.359 5.098 4.740 -0.002 0.000 0.285 149 N C -1.050 174.118 175.510 -0.571 0.000 1.027 149 N CA -0.479 52.351 53.050 -0.367 0.000 0.918 149 N CB 2.523 40.640 38.487 -0.616 0.000 1.152 149 N HN 0.162 nan 8.380 nan 0.000 0.485 150 V N 3.237 122.802 119.914 -0.581 0.000 2.350 150 V HA 0.294 4.413 4.120 -0.002 0.000 0.285 150 V C -0.837 174.967 176.094 -0.483 0.000 1.014 150 V CA -0.794 61.175 62.300 -0.552 0.000 0.831 150 V CB 0.003 31.509 31.823 -0.529 0.000 1.000 150 V HN 0.466 nan 8.190 nan 0.000 0.433 151 Y N 4.958 125.279 120.300 0.036 0.000 2.359 151 Y HA 0.572 5.121 4.550 -0.002 0.000 0.334 151 Y C 0.329 176.213 175.900 -0.027 0.000 1.058 151 Y CA -0.482 57.631 58.100 0.022 0.000 1.244 151 Y CB 0.669 39.137 38.460 0.014 0.000 1.187 151 Y HN 0.439 nan 8.280 nan 0.000 0.510 152 I N 5.896 126.446 120.570 -0.034 0.000 2.406 152 I HA 0.433 4.602 4.170 -0.002 0.000 0.290 152 I C -0.339 175.728 176.117 -0.082 0.000 0.999 152 I CA -0.777 60.444 61.300 -0.131 0.000 1.124 152 I CB 1.326 39.121 38.000 -0.342 0.000 1.289 152 I HN 0.625 nan 8.210 nan 0.000 0.441 153 M N 5.551 125.132 119.600 -0.033 0.000 2.457 153 M HA 0.793 5.272 4.480 -0.002 0.000 0.300 153 M C -1.324 174.951 176.300 -0.042 0.000 1.141 153 M CA -0.593 54.705 55.300 -0.003 0.000 0.901 153 M CB 2.224 34.834 32.600 0.018 0.000 1.687 153 M HN 0.534 nan 8.290 nan 0.000 0.449 154 A N 1.661 124.470 122.820 -0.019 0.000 2.407 154 A HA 0.326 4.645 4.320 -0.002 0.000 0.248 154 A C -0.341 177.212 177.584 -0.052 0.000 1.082 154 A CA -0.089 51.914 52.037 -0.056 0.000 0.785 154 A CB 0.142 19.132 19.000 -0.017 0.000 1.020 154 A HN 0.851 nan 8.150 nan 0.000 0.489 155 D N 1.360 121.711 120.400 -0.083 0.000 2.863 155 D HA 0.156 4.795 4.640 -0.002 0.000 0.323 155 D C 1.259 177.538 176.300 -0.035 0.000 1.286 155 D CA -0.237 53.731 54.000 -0.054 0.000 0.921 155 D CB 0.313 41.072 40.800 -0.068 0.000 1.024 155 D HN 0.315 nan 8.370 nan 0.000 0.505 156 K N 0.234 120.623 120.400 -0.018 0.000 2.207 156 K HA -0.312 4.006 4.320 -0.002 0.000 0.208 156 K C 2.105 178.707 176.600 0.004 0.000 1.046 156 K CA 2.454 58.739 56.287 -0.003 0.000 0.929 156 K CB -0.583 31.920 32.500 0.005 0.000 0.720 156 K HN 0.664 nan 8.250 nan 0.000 0.463 157 Q N -0.319 119.483 119.800 0.003 0.000 1.891 157 Q HA -0.101 4.238 4.340 -0.002 0.000 0.214 157 Q C 2.395 178.403 176.000 0.013 0.000 0.995 157 Q CA 2.600 58.408 55.803 0.009 0.000 0.866 157 Q CB -1.495 nan 28.738 nan 0.000 0.931 157 Q HN 0.748 nan 8.270 nan 0.000 0.422 158 K N 1.093 121.500 120.400 0.012 0.000 2.665 158 K HA 0.151 4.470 4.320 -0.002 0.000 0.196 158 K C 0.848 177.465 176.600 0.029 0.000 1.021 158 K CA 0.966 57.266 56.287 0.022 0.000 1.066 158 K CB -1.816 nan 32.500 nan 0.000 0.849 158 K HN 1.264 nan 8.250 nan 0.000 0.500 159 N N -1.463 117.252 118.700 0.024 0.000 2.714 159 N HA -0.148 4.591 4.740 -0.002 0.000 0.252 159 N C 0.455 176.000 175.510 0.058 0.000 1.014 159 N CA 1.522 54.597 53.050 0.042 0.000 0.735 159 N CB -1.627 36.895 38.487 0.058 0.000 0.924 159 N HN 1.354 nan 8.380 nan 0.000 0.540 160 G N -0.939 107.847 108.800 -0.024 0.000 2.871 160 G HA2 0.731 4.690 3.960 -0.002 0.000 0.282 160 G HA3 0.731 4.690 3.960 -0.002 0.000 0.282 160 G C -0.575 174.105 174.900 -0.367 0.000 1.212 160 G CA -0.208 44.795 45.100 -0.162 0.000 0.812 160 G HN 1.249 nan 8.290 nan 0.000 0.547 161 I N -2.795 117.450 120.570 -0.542 0.000 2.969 161 I HA 0.827 4.996 4.170 -0.002 0.000 0.307 161 I C -1.088 174.883 176.117 -0.243 0.000 1.149 161 I CA -1.121 59.910 61.300 -0.449 0.000 1.008 161 I CB 2.635 40.202 38.000 -0.722 0.000 1.232 161 I HN 0.288 nan 8.210 nan 0.000 0.435 162 K N 2.956 123.278 120.400 -0.130 0.000 2.270 162 K HA 0.815 5.134 4.320 -0.002 0.000 0.255 162 K C -1.524 175.082 176.600 0.010 0.000 0.936 162 K CA -0.790 55.481 56.287 -0.026 0.000 0.809 162 K CB 2.464 34.968 32.500 0.008 0.000 1.131 162 K HN 0.525 nan 8.250 nan 0.000 0.427 163 V N 1.283 121.243 119.914 0.077 0.000 2.709 163 V HA 0.393 4.511 4.120 -0.002 0.000 0.308 163 V C -0.662 175.521 176.094 0.149 0.000 1.062 163 V CA -0.961 61.426 62.300 0.145 0.000 0.901 163 V CB 2.031 33.991 31.823 0.228 0.000 1.003 163 V HN 0.711 nan 8.190 nan 0.000 0.425 164 N N 2.695 121.499 118.700 0.172 0.000 2.240 164 N HA 0.960 5.699 4.740 -0.002 0.000 0.302 164 N C -1.152 174.516 175.510 0.263 0.000 1.106 164 N CA -0.508 52.541 53.050 -0.002 0.000 0.778 164 N CB 2.683 41.100 38.487 -0.116 0.000 1.431 164 N HN 0.865 nan 8.380 nan 0.000 0.479 165 F N -1.442 118.443 119.950 -0.108 0.000 2.843 165 F HA 0.529 5.055 4.527 -0.002 0.000 0.323 165 F C -1.756 173.987 175.800 -0.094 0.000 1.142 165 F CA -1.193 56.779 58.000 -0.047 0.000 0.925 165 F CB 0.754 39.705 39.000 -0.082 0.000 1.277 165 F HN 0.322 nan 8.300 nan 0.000 0.446 166 K N 2.571 123.029 120.400 0.096 0.000 2.318 166 K HA 0.763 5.082 4.320 -0.002 0.000 0.249 166 K C -1.450 175.143 176.600 -0.012 0.000 0.942 166 K CA -0.979 55.305 56.287 -0.005 0.000 0.808 166 K CB 2.740 35.255 32.500 0.024 0.000 1.189 166 K HN 0.547 nan 8.250 nan 0.000 0.428 167 I N 2.192 122.679 120.570 -0.139 0.000 2.569 167 I HA 0.393 4.562 4.170 -0.002 0.000 0.296 167 I C -0.507 175.466 176.117 -0.239 0.000 1.028 167 I CA -0.887 60.158 61.300 -0.425 0.000 1.082 167 I CB 2.051 39.724 38.000 -0.545 0.000 1.264 167 I HN 0.490 nan 8.210 nan 0.000 0.429 168 R N 4.140 124.567 120.500 -0.122 0.000 2.393 168 R HA 0.422 4.761 4.340 -0.002 0.000 0.315 168 R C -0.797 175.372 176.300 -0.219 0.000 0.952 168 R CA -0.581 55.468 56.100 -0.085 0.000 0.842 168 R CB 1.219 31.539 30.300 0.032 0.000 1.163 168 R HN 0.455 nan 8.270 nan 0.000 0.450 169 H N 1.893 120.974 119.070 0.018 0.000 2.488 169 H HA 0.199 4.754 4.556 -0.002 0.000 0.322 169 H C -0.346 174.986 175.328 0.007 0.000 1.078 169 H CA -0.586 55.454 56.048 -0.013 0.000 1.260 169 H CB 1.320 31.106 29.762 0.039 0.000 1.425 169 H HN 0.538 nan 8.280 nan 0.000 0.471 170 N N 1.770 120.532 118.700 0.104 0.000 2.497 170 N HA 0.100 4.839 4.740 -0.002 0.000 0.268 170 N C 0.093 175.650 175.510 0.079 0.000 1.171 170 N CA -0.243 52.849 53.050 0.071 0.000 0.948 170 N CB 0.956 39.473 38.487 0.050 0.000 1.069 170 N HN 0.199 nan 8.380 nan 0.000 0.460 171 I N 0.995 121.602 120.570 0.062 0.000 2.577 171 I HA 0.203 4.372 4.170 -0.002 0.000 0.300 171 I C 1.816 177.960 176.117 0.045 0.000 0.990 171 I CA -0.577 60.754 61.300 0.052 0.000 1.283 171 I CB 0.570 38.597 38.000 0.044 0.000 1.411 171 I HN 0.786 nan 8.210 nan 0.000 0.515 172 E N 1.045 121.271 120.200 0.042 0.000 2.472 172 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 172 E C 0.965 177.585 176.600 0.033 0.000 1.046 172 E CA 1.140 57.565 56.400 0.041 0.000 0.871 172 E CB -0.679 29.047 29.700 0.043 0.000 0.806 172 E HN 0.950 nan 8.360 nan 0.000 0.533 173 D N -2.880 117.537 120.400 0.029 0.000 2.368 173 D HA 0.325 4.964 4.640 -0.002 0.000 0.218 173 D C 1.308 177.621 176.300 0.023 0.000 1.112 173 D CA 0.423 54.438 54.000 0.024 0.000 0.834 173 D CB 0.102 40.914 40.800 0.020 0.000 0.953 173 D HN 0.575 nan 8.370 nan 0.000 0.505 174 G N -0.632 108.184 108.800 0.026 0.000 2.195 174 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.246 174 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.246 174 G C 0.490 175.403 174.900 0.023 0.000 0.984 174 G CA 0.314 45.428 45.100 0.023 0.000 0.633 174 G HN 0.591 nan 8.290 nan 0.000 0.525 175 S N -1.334 114.382 115.700 0.026 0.000 2.661 175 S HA 0.729 5.198 4.470 -0.002 0.000 0.265 175 S C 0.135 174.757 174.600 0.036 0.000 1.225 175 S CA 0.266 58.483 58.200 0.027 0.000 0.986 175 S CB 1.537 64.753 63.200 0.026 0.000 1.008 175 S HN 0.952 nan 8.310 nan 0.000 0.565 176 V N 1.929 121.867 119.914 0.040 0.000 2.760 176 V HA 0.457 4.576 4.120 -0.002 0.000 0.309 176 V C -1.018 175.120 176.094 0.073 0.000 1.077 176 V CA -0.646 61.686 62.300 0.053 0.000 0.910 176 V CB 2.015 33.860 31.823 0.037 0.000 1.008 176 V HN 0.878 nan 8.190 nan 0.000 0.424 177 Q N 4.556 124.424 119.800 0.113 0.000 2.347 177 Q HA 0.468 4.807 4.340 -0.002 0.000 0.262 177 Q C -1.337 174.779 176.000 0.193 0.000 0.980 177 Q CA -0.156 55.741 55.803 0.158 0.000 0.867 177 Q CB 1.405 30.256 28.738 0.188 0.000 1.242 177 Q HN 0.668 nan 8.270 nan 0.000 0.453 178 L N 3.103 124.418 121.223 0.154 0.000 2.349 178 L HA 0.670 5.009 4.340 -0.002 0.000 0.275 178 L C -0.697 176.265 176.870 0.153 0.000 1.115 178 L CA -0.180 54.731 54.840 0.118 0.000 0.820 178 L CB 0.949 43.050 42.059 0.070 0.000 1.135 178 L HN 0.919 nan 8.230 nan 0.000 0.445 179 A N 4.370 127.234 122.820 0.073 0.000 2.646 179 A HA 0.267 4.586 4.320 -0.002 0.000 0.312 179 A C -0.524 177.057 177.584 -0.005 0.000 1.245 179 A CA -0.683 51.323 52.037 -0.051 0.000 0.755 179 A CB 0.238 19.251 19.000 0.022 0.000 1.132 179 A HN 0.672 nan 8.150 nan 0.000 0.458 180 D N 1.998 122.392 120.400 -0.011 0.000 2.338 180 D HA 0.202 4.841 4.640 -0.002 0.000 0.255 180 D C -0.562 175.765 176.300 0.045 0.000 1.237 180 D CA 0.779 54.816 54.000 0.062 0.000 0.883 180 D CB 0.446 41.384 40.800 0.230 0.000 1.087 180 D HN 0.561 nan 8.370 nan 0.000 0.485 181 H N 2.030 120.844 119.070 -0.427 0.000 2.457 181 H HA 0.342 4.897 4.556 -0.002 0.000 0.335 181 H C -0.736 174.290 175.328 -0.504 0.000 1.115 181 H CA -0.223 55.515 56.048 -0.516 0.000 1.219 181 H CB 0.738 29.758 29.762 -1.236 0.000 1.471 181 H HN 0.324 nan 8.280 nan 0.000 0.491 182 Y N 1.146 121.404 120.300 -0.070 0.000 2.391 182 Y HA 0.363 4.912 4.550 -0.002 0.000 0.341 182 Y C -0.157 175.764 175.900 0.035 0.000 0.965 182 Y CA -0.800 57.307 58.100 0.012 0.000 1.067 182 Y CB 1.988 40.496 38.460 0.081 0.000 1.199 182 Y HN 0.530 nan 8.280 nan 0.000 0.450 183 Q N 1.772 121.689 119.800 0.194 0.000 2.353 183 Q HA 0.746 5.085 4.340 -0.002 0.000 0.275 183 Q C -2.024 174.060 176.000 0.140 0.000 1.029 183 Q CA -0.696 55.214 55.803 0.178 0.000 0.848 183 Q CB 2.332 31.209 28.738 0.232 0.000 1.390 183 Q HN 0.808 nan 8.270 nan 0.000 0.401 184 Q N 1.881 121.755 119.800 0.123 0.000 2.372 184 Q HA 0.656 4.995 4.340 -0.002 0.000 0.273 184 Q C -1.792 174.262 176.000 0.090 0.000 1.078 184 Q CA -0.712 55.136 55.803 0.075 0.000 0.806 184 Q CB 1.965 30.741 28.738 0.064 0.000 1.332 184 Q HN 0.792 nan 8.270 nan 0.000 0.435 185 N N 0.452 119.162 118.700 0.017 0.000 2.238 185 N HA 0.797 5.536 4.740 -0.002 0.000 0.302 185 N C -1.061 174.514 175.510 0.109 0.000 1.072 185 N CA -0.101 52.997 53.050 0.079 0.000 0.792 185 N CB 2.484 40.938 38.487 -0.055 0.000 1.425 185 N HN 0.854 nan 8.380 nan 0.000 0.478 186 T N -1.630 113.083 114.554 0.264 0.000 2.993 186 T HA 0.554 4.903 4.350 -0.002 0.000 0.312 186 T C -3.165 171.732 174.700 0.328 0.000 1.115 186 T CA -2.052 60.205 62.100 0.261 0.000 1.027 186 T CB 2.005 70.968 68.868 0.158 0.000 1.116 186 T HN 0.111 nan 8.240 nan 0.000 0.464 187 P HA 0.318 nan 4.420 nan 0.000 0.268 187 P C 0.662 178.059 177.300 0.160 0.000 1.204 187 P CA -0.431 62.798 63.100 0.215 0.000 0.768 187 P CB 0.781 32.562 31.700 0.135 0.000 0.842 188 I N 1.345 121.998 120.570 0.137 0.000 2.277 188 I HA -0.050 4.119 4.170 -0.002 0.000 0.243 188 I C 1.852 178.011 176.117 0.070 0.000 1.094 188 I CA 1.181 62.538 61.300 0.096 0.000 1.393 188 I CB -0.650 37.394 38.000 0.074 0.000 1.078 188 I HN 0.468 nan 8.210 nan 0.000 0.417 189 G N -0.147 108.689 108.800 0.061 0.000 2.479 189 G HA2 0.149 4.107 3.960 -0.002 0.000 0.275 189 G HA3 0.149 4.107 3.960 -0.002 0.000 0.275 189 G C 0.314 175.240 174.900 0.043 0.000 1.421 189 G CA 0.556 45.682 45.100 0.044 0.000 1.059 189 G HN 0.384 nan 8.290 nan 0.000 0.535 190 D N -1.436 118.984 120.400 0.032 0.000 2.540 190 D HA 0.516 5.155 4.640 -0.002 0.000 0.229 190 D C 0.982 177.295 176.300 0.022 0.000 1.250 190 D CA 0.513 54.530 54.000 0.029 0.000 0.817 190 D CB 0.164 40.978 40.800 0.025 0.000 1.060 190 D HN 0.747 nan 8.370 nan 0.000 0.508 191 G N 0.851 109.663 108.800 0.019 0.000 2.616 191 G HA2 0.537 4.496 3.960 -0.002 0.000 0.268 191 G HA3 0.537 4.496 3.960 -0.002 0.000 0.268 191 G C -2.292 172.613 174.900 0.009 0.000 1.213 191 G CA -0.576 44.530 45.100 0.010 0.000 0.926 191 G HN 0.254 nan 8.290 nan 0.000 0.523 192 P HA 0.532 nan 4.420 nan 0.000 0.282 192 P C -0.400 176.889 177.300 -0.017 0.000 1.259 192 P CA -0.582 62.517 63.100 -0.002 0.000 0.826 192 P CB 1.688 33.384 31.700 -0.008 0.000 1.064 193 V N -1.550 118.359 119.914 -0.009 0.000 3.167 193 V HA 0.578 4.697 4.120 -0.002 0.000 0.310 193 V C -1.072 175.018 176.094 -0.007 0.000 1.207 193 V CA -1.136 61.142 62.300 -0.036 0.000 1.059 193 V CB 1.708 33.511 31.823 -0.033 0.000 1.079 193 V HN 0.145 nan 8.190 nan 0.000 0.446 194 L N 2.229 123.439 121.223 -0.021 0.000 2.275 194 L HA 0.527 4.866 4.340 -0.002 0.000 0.288 194 L C -0.197 176.719 176.870 0.076 0.000 1.046 194 L CA -0.317 54.514 54.840 -0.015 0.000 0.805 194 L CB 0.988 42.996 42.059 -0.085 0.000 1.193 194 L HN 0.554 nan 8.230 nan 0.000 0.426 195 L N 6.605 127.851 121.223 0.039 0.000 2.272 195 L HA 0.501 4.840 4.340 -0.002 0.000 0.289 195 L C -2.012 174.887 176.870 0.050 0.000 1.032 195 L CA -1.321 53.545 54.840 0.045 0.000 0.810 195 L CB 1.645 43.719 42.059 0.025 0.000 1.205 195 L HN 0.450 nan 8.230 nan 0.000 0.422 196 P HA 0.347 nan 4.420 nan 0.000 0.285 196 P C -1.020 176.487 177.300 0.345 0.000 1.285 196 P CA -0.693 62.611 63.100 0.339 0.000 0.854 196 P CB 1.806 33.776 31.700 0.449 0.000 1.180 197 D N -0.126 120.567 120.400 0.487 0.000 2.312 197 D HA 0.153 4.792 4.640 -0.002 0.000 0.248 197 D C 0.098 176.527 176.300 0.216 0.000 1.086 197 D CA -0.230 53.903 54.000 0.223 0.000 0.948 197 D CB 0.729 41.635 40.800 0.176 0.000 1.162 197 D HN 0.361 nan 8.370 nan 0.000 0.446 198 N N 1.377 120.169 118.700 0.154 0.000 2.353 198 N HA 0.006 4.745 4.740 -0.002 0.000 0.248 198 N C 0.152 175.795 175.510 0.222 0.000 1.240 198 N CA 0.421 53.564 53.050 0.156 0.000 0.862 198 N CB 0.418 38.969 38.487 0.106 0.000 1.086 198 N HN 0.514 nan 8.380 nan 0.000 0.453 199 H N -0.726 118.372 119.070 0.047 0.000 2.865 199 H HA 0.272 4.826 4.556 -0.002 0.000 0.265 199 H C -1.570 173.813 175.328 0.090 0.000 1.477 199 H CA -0.879 55.165 56.048 -0.005 0.000 1.157 199 H CB 0.575 30.219 29.762 -0.197 0.000 1.858 199 H HN 0.653 nan 8.280 nan 0.000 0.594 200 Y N -0.459 119.791 120.300 -0.083 0.000 2.670 200 Y HA 0.712 5.260 4.550 -0.002 0.000 0.334 200 Y C -2.009 173.783 175.900 -0.181 0.000 1.185 200 Y CA -1.466 56.480 58.100 -0.257 0.000 1.053 200 Y CB 1.306 39.544 38.460 -0.369 0.000 1.298 200 Y HN 0.550 nan 8.280 nan 0.000 0.459 201 L N 2.571 123.760 121.223 -0.057 0.000 2.333 201 L HA 0.551 4.890 4.340 -0.002 0.000 0.280 201 L C -0.203 176.684 176.870 0.028 0.000 1.004 201 L CA -0.991 53.792 54.840 -0.096 0.000 0.820 201 L CB 2.089 44.080 42.059 -0.115 0.000 1.247 201 L HN 0.800 nan 8.230 nan 0.000 0.416 202 S N 2.001 117.721 115.700 0.033 0.000 2.430 202 S HA 0.458 4.927 4.470 -0.002 0.000 0.289 202 S C -0.221 174.397 174.600 0.030 0.000 1.143 202 S CA -0.438 57.809 58.200 0.079 0.000 1.067 202 S CB 0.361 63.645 63.200 0.139 0.000 0.964 202 S HN 0.578 nan 8.310 nan 0.000 0.485 203 T N 5.327 119.893 114.554 0.020 0.000 2.770 203 T HA 0.399 4.748 4.350 -0.002 0.000 0.283 203 T C -0.549 174.205 174.700 0.090 0.000 0.988 203 T CA -0.558 61.568 62.100 0.043 0.000 0.957 203 T CB 1.319 70.189 68.868 0.003 0.000 0.930 203 T HN 0.724 nan 8.240 nan 0.000 0.443 204 Q N 1.815 121.687 119.800 0.120 0.000 2.312 204 Q HA 0.662 5.000 4.340 -0.002 0.000 0.263 204 Q C -1.189 174.897 176.000 0.143 0.000 0.995 204 Q CA -0.603 55.284 55.803 0.140 0.000 0.853 204 Q CB 1.194 30.021 28.738 0.148 0.000 1.300 204 Q HN 0.755 nan 8.270 nan 0.000 0.448 205 S N 1.029 116.809 115.700 0.134 0.000 2.536 205 S HA 0.811 5.280 4.470 -0.002 0.000 0.271 205 S C -1.636 173.008 174.600 0.073 0.000 1.134 205 S CA -0.813 57.422 58.200 0.058 0.000 0.897 205 S CB 1.914 65.058 63.200 -0.093 0.000 1.094 205 S HN 0.673 nan 8.310 nan 0.000 0.473 206 A N 2.860 125.696 122.820 0.027 0.000 2.353 206 A HA 0.760 5.079 4.320 -0.002 0.000 0.299 206 A C -0.908 176.653 177.584 -0.039 0.000 1.089 206 A CA -0.628 51.420 52.037 0.018 0.000 0.736 206 A CB 0.526 19.556 19.000 0.051 0.000 1.195 206 A HN 0.764 nan 8.150 nan 0.000 0.447 207 L N 2.447 123.608 121.223 -0.103 0.000 2.325 207 L HA 0.734 5.072 4.340 -0.002 0.000 0.279 207 L C 0.711 177.543 176.870 -0.063 0.000 1.054 207 L CA -0.360 54.365 54.840 -0.191 0.000 0.804 207 L CB 1.735 43.431 42.059 -0.604 0.000 1.200 207 L HN 0.900 nan 8.230 nan 0.000 0.436 208 S N 2.125 117.873 115.700 0.080 0.000 2.794 208 S HA 0.710 5.179 4.470 -0.002 0.000 0.299 208 S C -1.040 173.663 174.600 0.171 0.000 1.179 208 S CA -0.953 57.352 58.200 0.175 0.000 0.838 208 S CB 2.598 65.849 63.200 0.085 0.000 1.206 208 S HN 0.561 nan 8.310 nan 0.000 0.523 209 K N 0.187 120.646 120.400 0.098 0.000 2.464 209 K HA 0.466 4.785 4.320 -0.002 0.000 0.253 209 K C -2.075 174.608 176.600 0.138 0.000 0.933 209 K CA -0.527 55.779 56.287 0.032 0.000 0.801 209 K CB 1.847 34.288 32.500 -0.098 0.000 1.271 209 K HN 0.604 nan 8.250 nan 0.000 0.430 210 D N 3.884 124.485 120.400 0.335 0.000 2.396 210 D HA 0.155 4.794 4.640 -0.002 0.000 0.225 210 D C -1.663 174.698 176.300 0.102 0.000 1.121 210 D CA -2.306 51.794 54.000 0.167 0.000 0.853 210 D CB 1.465 42.300 40.800 0.059 0.000 1.043 210 D HN 0.176 nan 8.370 nan 0.000 0.500 211 P HA -0.178 nan 4.420 nan 0.000 0.215 211 P C 0.957 178.262 177.300 0.008 0.000 1.157 211 P CA 1.453 64.574 63.100 0.034 0.000 0.874 211 P CB -0.103 31.610 31.700 0.022 0.000 0.790 212 N N -0.400 118.292 118.700 -0.013 0.000 2.521 212 N HA -0.079 4.660 4.740 -0.002 0.000 0.188 212 N C 0.735 176.205 175.510 -0.068 0.000 1.146 212 N CA 0.357 53.388 53.050 -0.032 0.000 0.893 212 N CB -0.695 37.774 38.487 -0.031 0.000 0.975 212 N HN 0.302 nan 8.380 nan 0.000 0.451 213 E N -0.306 119.830 120.200 -0.107 0.000 2.146 213 E HA 0.529 4.878 4.350 -0.002 0.000 0.282 213 E C 0.905 177.418 176.600 -0.145 0.000 0.989 213 E CA -0.094 56.170 56.400 -0.226 0.000 0.799 213 E CB 1.315 30.672 29.700 -0.571 0.000 1.088 213 E HN 0.289 nan 8.360 nan 0.000 0.397 214 K N 4.420 124.763 120.400 -0.095 0.000 2.356 214 K HA 0.178 4.497 4.320 -0.002 0.000 0.195 214 K C 0.743 177.350 176.600 0.012 0.000 1.037 214 K CA 0.670 56.944 56.287 -0.023 0.000 1.014 214 K CB -0.317 32.177 32.500 -0.011 0.000 0.815 214 K HN 0.533 nan 8.250 nan 0.000 0.507 215 R N 0.799 121.287 120.500 -0.020 0.000 2.583 215 R HA 0.285 4.624 4.340 -0.002 0.000 0.268 215 R C -0.701 175.729 176.300 0.217 0.000 1.101 215 R CA -0.793 55.349 56.100 0.070 0.000 1.180 215 R CB 0.281 30.614 30.300 0.055 0.000 1.128 215 R HN 0.190 nan 8.270 nan 0.000 0.568 216 D N 1.572 122.136 120.400 0.273 0.000 2.358 216 D HA 0.027 4.666 4.640 -0.002 0.000 0.258 216 D C -0.503 176.152 176.300 0.593 0.000 1.223 216 D CA 0.622 54.873 54.000 0.419 0.000 0.886 216 D CB 0.221 41.228 40.800 0.344 0.000 1.120 216 D HN 0.546 nan 8.370 nan 0.000 0.482 217 H N 1.287 120.498 119.070 0.235 0.000 2.905 217 H HA 0.527 5.082 4.556 -0.001 0.000 0.280 217 H C -1.588 173.256 175.328 -0.807 0.000 1.445 217 H CA -1.164 54.782 56.048 -0.171 0.000 1.165 217 H CB 0.744 30.437 29.762 -0.115 0.000 1.857 217 H HN 0.390 nan 8.280 nan 0.000 0.567 218 M N 1.905 120.916 119.600 -0.982 0.000 2.255 218 M HA 0.464 4.943 4.480 -0.002 0.000 0.275 218 M C -2.133 174.054 176.300 -0.187 0.000 1.050 218 M CA -0.650 54.177 55.300 -0.788 0.000 0.978 218 M CB 1.949 33.910 32.600 -1.065 0.000 1.761 218 M HN 0.323 nan 8.290 nan 0.000 0.479 219 V N 4.853 124.725 119.914 -0.070 0.000 2.509 219 V HA 0.621 4.740 4.120 -0.002 0.000 0.284 219 V C -0.677 175.432 176.094 0.024 0.000 1.047 219 V CA -0.608 61.699 62.300 0.011 0.000 0.952 219 V CB 1.448 33.291 31.823 0.033 0.000 0.988 219 V HN 0.804 nan 8.190 nan 0.000 0.469 220 L N 5.880 127.120 121.223 0.030 0.000 2.436 220 L HA 0.760 5.099 4.340 -0.002 0.000 0.268 220 L C -1.288 175.557 176.870 -0.042 0.000 0.974 220 L CA -0.419 54.435 54.840 0.024 0.000 0.826 220 L CB 1.807 43.952 42.059 0.143 0.000 1.291 220 L HN 0.613 nan 8.230 nan 0.000 0.406 221 L N 4.520 125.702 121.223 -0.067 0.000 2.356 221 L HA 0.758 5.096 4.340 -0.002 0.000 0.277 221 L C -1.048 175.721 176.870 -0.169 0.000 0.996 221 L CA 0.223 54.981 54.840 -0.137 0.000 0.822 221 L CB 1.532 43.537 42.059 -0.089 0.000 1.256 221 L HN 0.845 nan 8.230 nan 0.000 0.413 222 E N 3.928 123.935 120.200 -0.321 0.000 2.366 222 E HA 0.473 4.822 4.350 -0.002 0.000 0.278 222 E C -2.031 174.300 176.600 -0.449 0.000 0.923 222 E CA -0.609 55.647 56.400 -0.240 0.000 0.761 222 E CB 1.590 31.221 29.700 -0.115 0.000 1.231 222 E HN 0.483 nan 8.360 nan 0.000 0.443 223 F N 1.607 121.565 119.950 0.014 0.000 2.540 223 F HA 0.558 5.084 4.527 -0.002 0.000 0.317 223 F C -0.659 175.153 175.800 0.019 0.000 1.104 223 F CA -0.681 57.336 58.000 0.029 0.000 0.913 223 F CB 2.309 41.325 39.000 0.028 0.000 1.170 223 F HN 0.178 nan 8.300 nan 0.000 0.450 224 V N 1.675 121.707 119.914 0.196 0.000 2.612 224 V HA 0.620 4.739 4.120 -0.002 0.000 0.301 224 V C -0.632 175.497 176.094 0.058 0.000 1.059 224 V CA -0.634 61.719 62.300 0.089 0.000 0.886 224 V CB 2.013 33.852 31.823 0.028 0.000 1.007 224 V HN 0.801 nan 8.190 nan 0.000 0.426 225 T N 3.219 117.775 114.554 0.002 0.000 2.886 225 T HA 0.800 5.149 4.350 -0.002 0.000 0.292 225 T C -0.257 174.326 174.700 -0.196 0.000 1.012 225 T CA 0.114 62.173 62.100 -0.067 0.000 0.982 225 T CB 1.640 70.501 68.868 -0.013 0.000 1.018 225 T HN 1.170 nan 8.240 nan 0.000 0.451 226 A N 2.796 125.391 122.820 -0.375 0.000 2.340 226 A HA 0.923 5.242 4.320 -0.002 0.000 0.268 226 A C 0.530 177.848 177.584 -0.444 0.000 1.100 226 A CA 0.138 51.856 52.037 -0.531 0.000 0.803 226 A CB 0.188 18.550 19.000 -1.063 0.000 1.043 226 A HN 1.597 nan 8.150 nan 0.000 0.488 227 A N 0.132 122.593 122.820 -0.598 0.000 3.201 227 A HA 0.770 5.088 4.320 -0.002 0.000 0.303 227 A C 0.933 178.089 177.584 -0.714 0.000 1.173 227 A CA 0.106 51.812 52.037 -0.553 0.000 0.621 227 A CB -0.512 18.192 19.000 -0.493 0.000 1.468 227 A HN 2.611 nan 8.150 nan 0.000 0.632 228 G N -1.410 107.136 108.800 -0.424 0.000 2.184 228 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.264 228 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.264 228 G C 0.194 175.117 174.900 0.037 0.000 0.975 228 G CA 0.847 45.968 45.100 0.034 0.000 0.642 228 G HN 1.183 nan 8.290 nan 0.000 0.536 229 I N 0.000 120.548 120.570 -0.036 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.303 61.300 0.004 0.000 1.566 229 I CB 0.000 37.916 38.000 -0.140 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494