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 2e69_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.111 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 R N 4.414 124.995 120.500 0.136 0.000 2.494 2 R HA 0.833 5.173 4.340 0.000 0.000 0.305 2 R C -1.327 175.072 176.300 0.165 0.000 0.959 2 R CA -0.613 55.610 56.100 0.204 0.000 0.864 2 R CB 1.889 32.386 30.300 0.329 0.000 1.159 2 R HN 0.642 nan 8.270 nan 0.000 0.446 3 I N 3.571 124.209 120.570 0.114 0.000 2.465 3 I HA 0.268 4.438 4.170 0.000 0.000 0.291 3 I C -0.996 175.164 176.117 0.070 0.000 1.014 3 I CA -1.138 60.203 61.300 0.067 0.000 1.093 3 I CB 1.971 39.970 38.000 -0.001 0.000 1.267 3 I HN 0.285 nan 8.210 nan 0.000 0.431 4 L N 8.144 129.421 121.223 0.090 0.000 2.275 4 L HA 0.590 4.931 4.340 0.000 0.000 0.288 4 L C -0.775 176.093 176.870 -0.004 0.000 1.046 4 L CA -0.173 54.717 54.840 0.083 0.000 0.805 4 L CB 1.424 43.570 42.059 0.146 0.000 1.193 4 L HN 0.339 nan 8.230 nan 0.000 0.426 5 V N 4.929 124.793 119.914 -0.084 0.000 2.495 5 V HA 0.734 4.854 4.120 0.000 0.000 0.298 5 V C 0.111 176.112 176.094 -0.156 0.000 1.031 5 V CA -0.270 61.936 62.300 -0.156 0.000 0.871 5 V CB 1.593 33.235 31.823 -0.302 0.000 0.988 5 V HN 0.940 nan 8.190 nan 0.000 0.432 6 T N 4.001 118.478 114.554 -0.127 0.000 2.696 6 T HA 0.652 5.002 4.350 0.000 0.000 0.291 6 T C -1.081 173.542 174.700 -0.129 0.000 1.095 6 T CA -0.223 61.806 62.100 -0.119 0.000 1.026 6 T CB 1.999 70.847 68.868 -0.033 0.000 1.390 6 T HN 1.055 nan 8.240 nan 0.000 0.513 7 N N -0.703 117.933 118.700 -0.107 0.000 3.378 7 N HA 0.368 5.109 4.740 0.000 0.000 0.294 7 N C -0.443 175.039 175.510 -0.047 0.000 1.544 7 N CA -0.626 52.373 53.050 -0.084 0.000 0.872 7 N CB 1.172 39.582 38.487 -0.129 0.000 1.670 7 N HN 0.492 nan 8.380 nan 0.000 0.551 8 D N -1.397 118.988 120.400 -0.025 0.000 2.431 8 D HA 0.118 4.758 4.640 0.000 0.000 0.227 8 D C 0.428 176.743 176.300 0.026 0.000 1.030 8 D CA 0.538 54.541 54.000 0.005 0.000 0.897 8 D CB 0.185 40.990 40.800 0.009 0.000 1.058 8 D HN 0.440 nan 8.370 nan 0.000 0.500 9 D N 0.154 120.565 120.400 0.018 0.000 2.312 9 D HA 0.171 4.811 4.640 0.000 0.000 0.211 9 D C 1.128 177.453 176.300 0.041 0.000 0.964 9 D CA 1.306 55.331 54.000 0.041 0.000 0.877 9 D CB 0.317 41.145 40.800 0.047 0.000 0.924 9 D HN 0.362 nan 8.370 nan 0.000 0.515 10 G N 0.364 109.160 108.800 -0.008 0.000 2.570 10 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 10 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 10 G C 0.360 175.191 174.900 -0.115 0.000 1.257 10 G CA -0.406 44.680 45.100 -0.023 0.000 0.846 10 G HN 0.080 nan 8.290 nan 0.000 0.627 11 I N 0.053 120.478 120.570 -0.242 0.000 2.623 11 I HA -0.035 4.135 4.170 0.000 0.000 0.261 11 I C 1.843 177.782 176.117 -0.296 0.000 1.204 11 I CA 1.698 62.745 61.300 -0.422 0.000 1.444 11 I CB -0.235 37.333 38.000 -0.720 0.000 1.094 11 I HN 0.519 nan 8.210 nan 0.000 0.451 12 Y N -1.376 119.024 120.300 0.167 0.000 2.458 12 Y HA 0.311 4.861 4.550 0.000 0.000 0.256 12 Y C 1.465 177.507 175.900 0.236 0.000 1.159 12 Y CA -0.216 58.040 58.100 0.260 0.000 1.261 12 Y CB -0.182 38.384 38.460 0.176 0.000 1.119 12 Y HN -0.039 nan 8.280 nan 0.000 0.524 13 S N 3.185 119.011 115.700 0.210 0.000 2.510 13 S HA 0.062 4.532 4.470 0.000 0.000 0.279 13 S C -1.162 173.514 174.600 0.126 0.000 1.284 13 S CA -1.382 56.898 58.200 0.133 0.000 1.059 13 S CB 0.782 63.995 63.200 0.021 0.000 0.901 13 S HN 0.119 nan 8.310 nan 0.000 0.491 14 P HA -0.007 nan 4.420 nan 0.000 0.220 14 P C 1.504 178.586 177.300 -0.363 0.000 1.148 14 P CA 1.126 64.272 63.100 0.076 0.000 0.803 14 P CB -0.311 31.493 31.700 0.173 0.000 0.782 15 G N 0.687 109.258 108.800 -0.383 0.000 2.422 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 15 G C 1.514 176.109 174.900 -0.508 0.000 1.146 15 G CA 0.550 45.267 45.100 -0.638 0.000 0.769 15 G HN 0.250 nan 8.290 nan 0.000 0.547 16 L N -0.561 120.402 121.223 -0.434 0.000 1.994 16 L HA 0.080 4.420 4.340 0.000 0.000 0.208 16 L C 2.531 178.964 176.870 -0.728 0.000 1.071 16 L CA 1.614 56.084 54.840 -0.617 0.000 0.745 16 L CB -0.613 40.945 42.059 -0.835 0.000 0.892 16 L HN 0.412 nan 8.230 nan 0.000 0.431 17 W N -0.663 120.497 121.300 -0.234 0.000 2.425 17 W HA 0.022 4.682 4.660 0.000 0.000 0.277 17 W C 2.490 178.875 176.519 -0.224 0.000 1.231 17 W CA 0.881 58.113 57.345 -0.188 0.000 1.248 17 W CB -0.601 28.817 29.460 -0.069 0.000 1.117 17 W HN 0.261 nan 8.180 nan 0.000 0.568 18 A N 0.225 122.903 122.820 -0.235 0.000 1.898 18 A HA -0.170 4.151 4.320 0.000 0.000 0.216 18 A C 1.927 179.382 177.584 -0.215 0.000 1.181 18 A CA 1.523 53.411 52.037 -0.249 0.000 0.620 18 A CB -0.923 17.701 19.000 -0.627 0.000 0.819 18 A HN 0.249 nan 8.150 nan 0.000 0.442 19 L N -0.172 120.855 121.223 -0.327 0.000 2.027 19 L HA -0.030 4.310 4.340 0.000 0.000 0.206 19 L C 2.688 179.362 176.870 -0.327 0.000 1.074 19 L CA 2.149 56.777 54.840 -0.354 0.000 0.745 19 L CB -0.983 40.832 42.059 -0.408 0.000 0.898 19 L HN 0.351 nan 8.230 nan 0.000 0.433 20 A N -0.839 121.743 122.820 -0.396 0.000 1.883 20 A HA -0.251 4.069 4.320 0.000 0.000 0.217 20 A C 2.326 179.671 177.584 -0.399 0.000 1.186 20 A CA 1.868 53.576 52.037 -0.548 0.000 0.624 20 A CB -0.785 17.723 19.000 -0.821 0.000 0.822 20 A HN 0.556 nan 8.150 nan 0.000 0.444 21 E N 0.298 120.422 120.200 -0.126 0.000 2.077 21 E HA -0.140 4.211 4.350 0.000 0.000 0.193 21 E C 2.190 178.831 176.600 0.069 0.000 0.989 21 E CA 1.326 57.800 56.400 0.124 0.000 0.800 21 E CB -0.346 29.465 29.700 0.184 0.000 0.746 21 E HN 0.471 nan 8.360 nan 0.000 0.452 22 A N 1.101 123.925 122.820 0.007 0.000 1.930 22 A HA -0.014 4.306 4.320 0.000 0.000 0.217 22 A C 2.412 180.084 177.584 0.146 0.000 1.175 22 A CA 1.893 53.968 52.037 0.062 0.000 0.627 22 A CB -0.597 18.408 19.000 0.008 0.000 0.815 22 A HN 0.337 nan 8.150 nan 0.000 0.443 23 A N 0.441 123.277 122.820 0.026 0.000 1.969 23 A HA -0.058 4.262 4.320 0.000 0.000 0.218 23 A C 2.396 180.072 177.584 0.152 0.000 1.169 23 A CA 2.018 54.104 52.037 0.082 0.000 0.635 23 A CB -0.936 18.008 19.000 -0.095 0.000 0.810 23 A HN 1.029 nan 8.150 nan 0.000 0.445 24 S N -0.582 115.165 115.700 0.078 0.000 2.469 24 S HA -0.170 4.300 4.470 0.000 0.000 0.238 24 S C 1.491 176.127 174.600 0.059 0.000 0.998 24 S CA 1.211 59.478 58.200 0.111 0.000 0.957 24 S CB -0.341 63.017 63.200 0.263 0.000 0.764 24 S HN 0.566 nan 8.310 nan 0.000 0.514 25 Q N -0.093 119.717 119.800 0.017 0.000 2.435 25 Q HA 0.207 4.547 4.340 0.000 0.000 0.207 25 Q C 0.613 176.344 176.000 -0.448 0.000 0.956 25 Q CA 0.717 56.367 55.803 -0.255 0.000 0.917 25 Q CB -0.416 28.056 28.738 -0.443 0.000 0.997 25 Q HN 0.796 nan 8.270 nan 0.000 0.497 26 F N -1.027 118.923 119.950 0.000 0.000 2.706 26 F HA 0.433 4.960 4.527 0.000 0.000 0.308 26 F C 1.171 176.978 175.800 0.011 0.000 1.095 26 F CA 0.184 58.190 58.000 0.010 0.000 1.244 26 F CB 1.204 40.215 39.000 0.019 0.000 1.063 26 F HN -0.008 nan 8.300 nan 0.000 0.582 27 G N -0.114 108.772 108.800 0.142 0.000 2.321 27 G HA2 0.222 4.182 3.960 0.000 0.000 0.296 27 G HA3 0.222 4.182 3.960 0.000 0.000 0.296 27 G C -1.615 173.289 174.900 0.007 0.000 1.287 27 G CA -1.058 44.090 45.100 0.080 0.000 0.846 27 G HN -0.052 nan 8.290 nan 0.000 0.508 28 E N -0.386 119.793 120.200 -0.035 0.000 2.290 28 E HA 0.424 4.774 4.350 0.000 0.000 0.277 28 E C -0.408 175.929 176.600 -0.438 0.000 1.035 28 E CA -0.267 56.011 56.400 -0.204 0.000 0.873 28 E CB 2.037 31.652 29.700 -0.141 0.000 1.029 28 E HN 0.245 nan 8.360 nan 0.000 0.419 29 V N 4.721 124.315 119.914 -0.532 0.000 2.483 29 V HA 0.412 4.533 4.120 0.000 0.000 0.295 29 V C -0.651 174.888 176.094 -0.924 0.000 1.035 29 V CA -0.573 61.383 62.300 -0.574 0.000 0.896 29 V CB 0.511 32.104 31.823 -0.384 0.000 0.986 29 V HN 0.499 nan 8.190 nan 0.000 0.447 30 F N 2.844 122.600 119.950 -0.323 0.000 2.551 30 F HA 0.727 5.254 4.527 0.000 0.000 0.316 30 F C -0.177 175.329 175.800 -0.490 0.000 1.089 30 F CA -1.019 56.578 58.000 -0.673 0.000 0.915 30 F CB 2.104 40.212 39.000 -1.486 0.000 1.186 30 F HN 0.143 nan 8.300 nan 0.000 0.456 31 V N 2.026 121.844 119.914 -0.161 0.000 2.555 31 V HA 0.872 4.992 4.120 0.000 0.000 0.302 31 V C -0.662 175.585 176.094 0.254 0.000 1.038 31 V CA -0.816 61.468 62.300 -0.027 0.000 0.887 31 V CB 1.672 33.419 31.823 -0.126 0.000 0.991 31 V HN 0.900 nan 8.190 nan 0.000 0.434 32 A N 3.585 126.508 122.820 0.171 0.000 2.530 32 A HA 0.913 5.234 4.320 0.000 0.000 0.279 32 A C -0.465 177.154 177.584 0.059 0.000 1.109 32 A CA -0.009 52.164 52.037 0.227 0.000 0.763 32 A CB 1.229 20.401 19.000 0.287 0.000 1.257 32 A HN 1.396 nan 8.150 nan 0.000 0.424 33 A N 3.741 126.566 122.820 0.009 0.000 2.413 33 A HA 1.014 5.334 4.320 0.000 0.000 0.307 33 A C -3.041 174.531 177.584 -0.020 0.000 1.087 33 A CA -2.016 49.984 52.037 -0.060 0.000 0.750 33 A CB 1.269 20.157 19.000 -0.187 0.000 1.296 33 A HN 0.511 nan 8.150 nan 0.000 0.423 34 P HA 0.092 nan 4.420 nan 0.000 0.268 34 P C -0.568 176.755 177.300 0.038 0.000 1.208 34 P CA 0.288 63.407 63.100 0.033 0.000 0.777 34 P CB 0.540 32.267 31.700 0.046 0.000 0.875 44 A N 1.376 124.266 122.820 0.117 0.000 2.256 44 A HA 0.592 4.912 4.320 0.000 0.000 0.318 44 A C 0.114 177.718 177.584 0.033 0.000 1.103 44 A CA -0.483 51.588 52.037 0.055 0.000 0.860 44 A CB 0.577 19.598 19.000 0.035 0.000 1.182 44 A HN 0.235 nan 8.150 nan 0.000 0.501 45 I N 1.060 121.638 120.570 0.013 0.000 2.588 45 I HA 0.072 4.242 4.170 0.000 0.000 0.283 45 I C 0.361 176.465 176.117 -0.021 0.000 1.119 45 I CA 0.241 61.547 61.300 0.010 0.000 1.419 45 I CB 0.942 38.961 38.000 0.031 0.000 1.394 45 I HN 0.553 nan 8.210 nan 0.000 0.562 46 T N 7.341 121.863 114.554 -0.053 0.000 2.779 46 T HA 0.263 4.613 4.350 0.000 0.000 0.296 46 T C 1.129 175.742 174.700 -0.145 0.000 0.938 46 T CA -0.104 61.915 62.100 -0.135 0.000 1.119 46 T CB 0.465 69.201 68.868 -0.219 0.000 0.891 46 T HN 0.580 nan 8.240 nan 0.000 0.526 47 I N 0.211 120.699 120.570 -0.136 0.000 4.526 47 I HA 0.409 4.580 4.170 0.000 0.000 0.330 47 I C 2.024 178.083 176.117 -0.097 0.000 1.323 47 I CA -0.353 60.889 61.300 -0.097 0.000 1.218 47 I CB -0.195 37.776 38.000 -0.048 0.000 1.233 47 I HN 0.564 nan 8.210 nan 0.000 0.430 48 A N 2.599 125.344 122.820 -0.126 0.000 1.845 48 A HA -0.072 4.248 4.320 0.000 0.000 0.215 48 A C 1.281 178.881 177.584 0.026 0.000 1.195 48 A CA 1.781 53.803 52.037 -0.025 0.000 0.616 48 A CB -0.855 18.187 19.000 0.071 0.000 0.832 48 A HN 0.756 nan 8.150 nan 0.000 0.443 49 H N -1.951 117.119 119.070 -0.001 0.000 2.869 49 H HA 0.665 5.221 4.556 0.000 0.000 0.342 49 H C -3.115 172.206 175.328 -0.012 0.000 1.250 49 H CA -2.323 53.722 56.048 -0.004 0.000 1.217 49 H CB 0.114 29.877 29.762 0.002 0.000 1.917 49 H HN 0.163 nan 8.280 nan 0.000 0.586 50 P HA 0.260 nan 4.420 nan 0.000 0.282 50 P C -0.489 176.835 177.300 0.041 0.000 1.259 50 P CA -0.624 62.481 63.100 0.009 0.000 0.826 50 P CB 1.871 33.577 31.700 0.011 0.000 1.064 51 V N 2.874 122.776 119.914 -0.021 0.000 2.483 51 V HA 0.338 4.458 4.120 0.000 0.000 0.295 51 V C 0.947 177.007 176.094 -0.057 0.000 1.035 51 V CA -0.761 61.533 62.300 -0.011 0.000 0.896 51 V CB 1.245 33.046 31.823 -0.037 0.000 0.986 51 V HN 0.483 nan 8.190 nan 0.000 0.447 52 R N 2.736 123.194 120.500 -0.069 0.000 2.459 52 R HA 0.797 5.138 4.340 0.000 0.000 0.281 52 R C -0.347 175.750 176.300 -0.338 0.000 1.050 52 R CA -0.254 55.717 56.100 -0.215 0.000 1.055 52 R CB 1.603 31.784 30.300 -0.198 0.000 1.045 52 R HN 0.821 nan 8.270 nan 0.000 0.495 53 A N 2.653 125.176 122.820 -0.495 0.000 2.520 53 A HA 0.653 4.974 4.320 0.000 0.000 0.298 53 A C -1.779 175.607 177.584 -0.330 0.000 1.051 53 A CA -0.718 51.120 52.037 -0.331 0.000 0.690 53 A CB 1.274 20.203 19.000 -0.118 0.000 1.281 53 A HN 0.648 nan 8.150 nan 0.000 0.402 54 Y N 0.285 120.772 120.300 0.312 0.000 2.477 54 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 54 Y C -2.592 173.420 175.900 0.187 0.000 0.981 54 Y CA -2.694 55.564 58.100 0.263 0.000 1.033 54 Y CB 1.607 40.170 38.460 0.173 0.000 1.245 54 Y HN 0.431 nan 8.280 nan 0.000 0.455 55 P HA -0.008 nan 4.420 nan 0.000 0.265 55 P C -1.001 176.315 177.300 0.027 0.000 1.193 55 P CA 0.492 63.434 63.100 -0.265 0.000 0.765 55 P CB 0.263 31.874 31.700 -0.148 0.000 0.823 56 H N 3.809 122.848 119.070 -0.051 0.000 2.547 56 H HA 0.430 4.986 4.556 0.000 0.000 0.342 56 H C -2.324 173.048 175.328 0.074 0.000 1.048 56 H CA -2.236 53.852 56.048 0.067 0.000 1.204 56 H CB 0.995 30.836 29.762 0.132 0.000 1.493 56 H HN 0.278 nan 8.280 nan 0.000 0.511 57 P HA 0.114 nan 4.420 nan 0.000 0.274 57 P C -0.817 176.316 177.300 -0.280 0.000 1.231 57 P CA -0.515 62.426 63.100 -0.265 0.000 0.790 57 P CB 1.237 32.798 31.700 -0.231 0.000 0.951 58 S N 1.676 117.333 115.700 -0.071 0.000 2.525 58 S HA 0.583 5.053 4.470 0.000 0.000 0.290 58 S C -1.908 172.613 174.600 -0.131 0.000 1.152 58 S CA -1.191 56.928 58.200 -0.135 0.000 1.072 58 S CB 0.369 63.558 63.200 -0.017 0.000 1.027 58 S HN 0.395 nan 8.310 nan 0.000 0.500 59 P HA 0.145 nan 4.420 nan 0.000 0.274 59 P C 0.979 178.224 177.300 -0.092 0.000 1.246 59 P CA -0.718 62.315 63.100 -0.111 0.000 0.795 59 P CB 0.582 32.218 31.700 -0.106 0.000 1.006 60 L N 1.886 123.060 121.223 -0.081 0.000 1.990 60 L HA -0.179 4.161 4.340 0.000 0.000 0.213 60 L C 1.165 177.878 176.870 -0.261 0.000 1.072 60 L CA 2.025 56.758 54.840 -0.178 0.000 0.755 60 L CB -1.662 40.275 42.059 -0.202 0.000 0.889 60 L HN 0.429 nan 8.230 nan 0.000 0.432 61 H N -0.031 119.008 119.070 -0.051 0.000 2.553 61 H HA 0.720 5.276 4.556 0.000 0.000 0.222 61 H C -0.360 174.939 175.328 -0.049 0.000 1.779 61 H CA 0.349 56.372 56.048 -0.041 0.000 1.241 61 H CB -0.218 29.529 29.762 -0.024 0.000 1.647 61 H HN 0.420 nan 8.280 nan 0.000 0.523 62 A N 1.040 123.852 122.820 -0.014 0.000 2.605 62 A HA 0.528 4.848 4.320 0.000 0.000 0.294 62 A C -2.805 174.714 177.584 -0.108 0.000 1.062 62 A CA -1.594 50.419 52.037 -0.040 0.000 0.682 62 A CB 0.808 19.758 19.000 -0.084 0.000 1.278 62 A HN 0.159 nan 8.150 nan 0.000 0.410 63 P HA 0.272 nan 4.420 nan 0.000 0.275 63 P C -0.670 176.314 177.300 -0.526 0.000 1.228 63 P CA -0.034 62.877 63.100 -0.315 0.000 0.786 63 P CB 0.316 31.797 31.700 -0.364 0.000 0.927 64 H N 2.811 121.569 119.070 -0.521 0.000 2.610 64 H HA 0.297 4.853 4.556 0.000 0.000 0.336 64 H C -1.172 173.787 175.328 -0.616 0.000 1.087 64 H CA 0.005 55.791 56.048 -0.437 0.000 1.405 64 H CB 0.218 29.845 29.762 -0.224 0.000 1.460 64 H HN 0.203 nan 8.280 nan 0.000 0.538 65 F N 4.694 124.162 119.950 -0.803 0.000 2.547 65 F HA 0.314 4.841 4.527 0.000 0.000 0.316 65 F C -2.099 173.389 175.800 -0.520 0.000 1.121 65 F CA -2.604 55.121 58.000 -0.459 0.000 0.911 65 F CB 1.678 40.623 39.000 -0.092 0.000 1.179 65 F HN 0.463 nan 8.300 nan 0.000 0.443 66 P HA 0.374 nan 4.420 nan 0.000 0.267 66 P C -1.047 176.441 177.300 0.314 0.000 1.205 66 P CA 0.170 63.445 63.100 0.292 0.000 0.765 66 P CB 0.765 32.784 31.700 0.532 0.000 0.828 67 A N 3.300 126.337 122.820 0.362 0.000 2.594 67 A HA 0.740 5.060 4.320 0.000 0.000 0.295 67 A C -1.931 175.831 177.584 0.296 0.000 1.071 67 A CA -0.409 51.900 52.037 0.453 0.000 0.685 67 A CB 1.129 20.413 19.000 0.472 0.000 1.285 67 A HN 0.374 nan 8.150 nan 0.000 0.405 68 Y N -0.115 120.428 120.300 0.404 0.000 2.477 68 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 68 Y C 0.304 176.318 175.900 0.190 0.000 0.981 68 Y CA -0.456 57.815 58.100 0.286 0.000 1.033 68 Y CB 2.180 40.750 38.460 0.183 0.000 1.245 68 Y HN 0.796 nan 8.280 nan 0.000 0.455 69 R N 2.169 122.876 120.500 0.346 0.000 2.265 69 R HA 0.733 5.073 4.340 0.000 0.000 0.319 69 R C -1.873 174.568 176.300 0.234 0.000 1.006 69 R CA -0.447 55.783 56.100 0.216 0.000 0.880 69 R CB 0.685 31.149 30.300 0.272 0.000 1.077 69 R HN 0.545 nan 8.270 nan 0.000 0.454 70 V N 5.558 125.557 119.914 0.141 0.000 2.448 70 V HA 0.366 4.486 4.120 0.000 0.000 0.295 70 V C 0.382 176.528 176.094 0.087 0.000 1.025 70 V CA -0.836 61.515 62.300 0.084 0.000 0.859 70 V CB 1.661 33.517 31.823 0.055 0.000 0.988 70 V HN 0.787 nan 8.190 nan 0.000 0.431 71 R N 3.123 123.665 120.500 0.070 0.000 4.496 71 R HA 0.511 4.851 4.340 0.000 0.000 0.211 71 R C 0.519 176.870 176.300 0.085 0.000 1.738 71 R CA 0.132 56.294 56.100 0.104 0.000 1.528 71 R CB 0.197 30.571 30.300 0.123 0.000 1.414 71 R HN 0.960 nan 8.270 nan 0.000 0.812 72 G N -0.744 108.101 108.800 0.075 0.000 2.706 72 G HA2 0.163 4.123 3.960 0.000 0.000 0.307 72 G HA3 0.163 4.123 3.960 0.000 0.000 0.307 72 G C -0.546 174.396 174.900 0.069 0.000 1.307 72 G CA -0.593 44.546 45.100 0.065 0.000 0.790 72 G HN 0.197 nan 8.290 nan 0.000 0.503 73 T N -1.295 113.298 114.554 0.065 0.000 2.788 73 T HA 0.450 4.800 4.350 0.000 0.000 0.287 73 T C -1.667 173.073 174.700 0.067 0.000 1.007 73 T CA -0.951 61.200 62.100 0.085 0.000 1.005 73 T CB 1.840 70.767 68.868 0.099 0.000 1.012 73 T HN 0.092 nan 8.240 nan 0.000 0.530 74 P HA -0.001 nan 4.420 nan 0.000 0.218 74 P C 1.585 178.904 177.300 0.031 0.000 1.148 74 P CA 1.370 64.488 63.100 0.029 0.000 0.822 74 P CB -0.274 31.423 31.700 -0.005 0.000 0.784 75 A N -0.319 122.522 122.820 0.036 0.000 1.969 75 A HA -0.195 4.125 4.320 0.000 0.000 0.218 75 A C 1.955 179.578 177.584 0.064 0.000 1.169 75 A CA 1.794 53.852 52.037 0.034 0.000 0.635 75 A CB -1.241 17.772 19.000 0.021 0.000 0.810 75 A HN 0.085 nan 8.150 nan 0.000 0.445 76 D N -0.381 120.050 120.400 0.053 0.000 2.144 76 D HA -0.112 4.529 4.640 0.000 0.000 0.200 76 D C 1.987 178.315 176.300 0.047 0.000 0.978 76 D CA 1.259 55.285 54.000 0.043 0.000 0.833 76 D CB -0.545 40.267 40.800 0.020 0.000 0.961 76 D HN 0.447 nan 8.370 nan 0.000 0.470 77 C N 0.311 119.642 119.300 0.051 0.000 2.413 77 C HA -0.081 4.379 4.460 0.000 0.000 0.277 77 C C 2.927 177.968 174.990 0.084 0.000 1.265 77 C CA 0.202 59.255 59.018 0.058 0.000 1.752 77 C CB -0.808 26.963 27.740 0.051 0.000 1.998 77 C HN 0.171 nan 8.230 nan 0.000 0.489 78 V N 1.313 121.289 119.914 0.104 0.000 2.307 78 V HA -0.179 3.941 4.120 0.000 0.000 0.245 78 V C 2.717 178.918 176.094 0.178 0.000 1.045 78 V CA 2.210 64.602 62.300 0.154 0.000 1.024 78 V CB -1.291 30.637 31.823 0.175 0.000 0.651 78 V HN 0.586 nan 8.190 nan 0.000 0.449 79 A N -0.173 122.771 122.820 0.207 0.000 1.902 79 A HA -0.184 4.136 4.320 0.000 0.000 0.217 79 A C 2.158 179.734 177.584 -0.015 0.000 1.181 79 A CA 2.059 54.164 52.037 0.114 0.000 0.623 79 A CB -0.583 18.513 19.000 0.161 0.000 0.818 79 A HN 0.435 nan 8.150 nan 0.000 0.443 80 L N 0.122 121.337 121.223 -0.013 0.000 2.093 80 L HA 0.034 4.374 4.340 0.000 0.000 0.208 80 L C 2.390 179.198 176.870 -0.103 0.000 1.085 80 L CA 2.185 56.981 54.840 -0.074 0.000 0.755 80 L CB -1.146 40.851 42.059 -0.104 0.000 0.904 80 L HN 0.303 nan 8.230 nan 0.000 0.435 81 G N -0.491 108.303 108.800 -0.011 0.000 2.440 81 G HA2 -0.269 3.692 3.960 0.000 0.000 0.218 81 G HA3 -0.269 3.692 3.960 0.000 0.000 0.218 81 G C 1.520 176.454 174.900 0.056 0.000 1.154 81 G CA 0.996 46.152 45.100 0.093 0.000 0.767 81 G HN 0.364 nan 8.290 nan 0.000 0.552 82 L N 0.096 121.330 121.223 0.019 0.000 2.131 82 L HA -0.011 4.330 4.340 0.000 0.000 0.210 82 L C 2.407 179.223 176.870 -0.088 0.000 1.092 82 L CA 1.880 56.699 54.840 -0.036 0.000 0.759 82 L CB -0.768 41.215 42.059 -0.127 0.000 0.903 82 L HN 0.460 nan 8.230 nan 0.000 0.435 83 H N -1.047 117.896 119.070 -0.211 0.000 2.343 83 H HA -0.023 4.533 4.556 0.000 0.000 0.303 83 H C 2.044 177.191 175.328 -0.301 0.000 1.068 83 H CA 1.599 57.504 56.048 -0.238 0.000 1.359 83 H CB -0.010 29.611 29.762 -0.236 0.000 1.402 83 H HN 0.221 nan 8.280 nan 0.000 0.515 84 L N -1.070 119.800 121.223 -0.590 0.000 2.240 84 L HA -0.016 4.324 4.340 0.000 0.000 0.211 84 L C 1.116 177.516 176.870 -0.784 0.000 1.106 84 L CA 0.897 55.226 54.840 -0.851 0.000 0.793 84 L CB -0.091 41.240 42.059 -1.212 0.000 0.927 84 L HN 0.269 nan 8.230 nan 0.000 0.446 85 F N -0.637 119.119 119.950 -0.323 0.000 2.706 85 F HA 0.312 4.839 4.527 0.000 0.000 0.313 85 F C 1.667 177.216 175.800 -0.418 0.000 1.096 85 F CA -0.675 57.019 58.000 -0.510 0.000 1.219 85 F CB -0.063 38.537 39.000 -0.666 0.000 1.051 85 F HN -0.085 nan 8.300 nan 0.000 0.568 86 G N 2.825 111.546 108.800 -0.132 0.000 2.562 86 G HA2 0.220 4.181 3.960 0.000 0.000 0.233 86 G HA3 0.220 4.181 3.960 0.000 0.000 0.233 86 G C -2.123 172.726 174.900 -0.085 0.000 1.266 86 G CA -0.591 44.454 45.100 -0.093 0.000 0.852 86 G HN -0.034 nan 8.290 nan 0.000 0.581 87 P HA 0.408 nan 4.420 nan 0.000 0.282 87 P C -0.828 176.490 177.300 0.029 0.000 1.249 87 P CA -0.421 62.671 63.100 -0.014 0.000 0.806 87 P CB 1.856 33.553 31.700 -0.005 0.000 0.984 88 V N 2.628 122.565 119.914 0.040 0.000 2.628 88 V HA 0.181 4.301 4.120 0.000 0.000 0.306 88 V C 0.804 176.935 176.094 0.062 0.000 1.045 88 V CA -0.215 62.136 62.300 0.086 0.000 0.905 88 V CB 1.821 33.708 31.823 0.105 0.000 0.997 88 V HN 0.569 nan 8.190 nan 0.000 0.436 89 D N 2.179 122.623 120.400 0.072 0.000 2.338 89 D HA 0.174 4.814 4.640 0.000 0.000 0.208 89 D C -0.016 176.293 176.300 0.015 0.000 0.997 89 D CA 0.624 54.649 54.000 0.042 0.000 0.880 89 D CB 1.298 42.132 40.800 0.057 0.000 0.980 89 D HN 0.249 nan 8.370 nan 0.000 0.509 90 L N 0.627 121.871 121.223 0.035 0.000 2.409 90 L HA 0.416 4.756 4.340 0.000 0.000 0.262 90 L C -1.605 175.289 176.870 0.040 0.000 0.992 90 L CA -0.840 54.006 54.840 0.010 0.000 0.817 90 L CB 2.592 44.677 42.059 0.043 0.000 1.350 90 L HN -0.350 nan 8.230 nan 0.000 0.411 91 V N 5.455 125.388 119.914 0.032 0.000 2.444 91 V HA 0.528 4.648 4.120 0.000 0.000 0.294 91 V C -0.493 175.648 176.094 0.078 0.000 1.022 91 V CA -0.450 61.884 62.300 0.057 0.000 0.850 91 V CB 1.615 33.478 31.823 0.066 0.000 0.992 91 V HN 0.596 nan 8.190 nan 0.000 0.426 92 L N 3.700 124.966 121.223 0.073 0.000 2.341 92 L HA 0.662 5.002 4.340 0.000 0.000 0.278 92 L C -0.009 176.907 176.870 0.076 0.000 1.005 92 L CA -0.222 54.696 54.840 0.130 0.000 0.818 92 L CB 2.036 44.136 42.059 0.068 0.000 1.259 92 L HN 0.614 nan 8.230 nan 0.000 0.418 93 S N 1.603 117.391 115.700 0.146 0.000 2.519 93 S HA 0.926 5.396 4.470 0.000 0.000 0.309 93 S C -0.109 174.565 174.600 0.124 0.000 1.100 93 S CA 0.277 58.519 58.200 0.070 0.000 1.059 93 S CB 1.402 64.623 63.200 0.035 0.000 1.008 93 S HN 1.001 nan 8.310 nan 0.000 0.478 94 G N 2.210 111.020 108.800 0.018 0.000 2.270 94 G HA2 0.031 3.991 3.960 0.000 0.000 0.268 94 G HA3 0.031 3.991 3.960 0.000 0.000 0.268 94 G C -1.417 173.417 174.900 -0.109 0.000 1.312 94 G CA -0.364 44.752 45.100 0.027 0.000 1.050 94 G HN 0.972 nan 8.290 nan 0.000 0.474 95 V N 1.504 121.355 119.914 -0.105 0.000 2.455 95 V HA 0.385 4.505 4.120 0.000 0.000 0.273 95 V C 0.822 176.973 176.094 0.096 0.000 1.045 95 V CA -0.185 62.159 62.300 0.073 0.000 0.976 95 V CB 0.958 32.883 31.823 0.170 0.000 0.993 95 V HN 0.767 nan 8.190 nan 0.000 0.475 96 N N 4.392 123.161 118.700 0.114 0.000 2.513 96 N HA 0.175 4.915 4.740 0.000 0.000 0.268 96 N C -0.430 175.156 175.510 0.126 0.000 1.180 96 N CA -0.151 52.954 53.050 0.092 0.000 0.948 96 N CB 0.544 39.071 38.487 0.066 0.000 1.083 96 N HN 0.622 nan 8.380 nan 0.000 0.455 97 L N 3.252 124.547 121.223 0.120 0.000 2.356 97 L HA 0.497 4.837 4.340 0.000 0.000 0.282 97 L C 0.749 177.667 176.870 0.081 0.000 1.132 97 L CA -0.454 54.460 54.840 0.123 0.000 0.923 97 L CB -0.458 41.680 42.059 0.131 0.000 1.278 97 L HN 0.783 nan 8.230 nan 0.000 0.436 98 G N 0.921 109.759 108.800 0.064 0.000 2.326 98 G HA2 0.021 3.981 3.960 0.000 0.000 0.478 98 G HA3 0.021 3.981 3.960 0.000 0.000 0.478 98 G C -0.582 174.339 174.900 0.035 0.000 1.551 98 G CA -0.416 44.711 45.100 0.045 0.000 0.946 98 G HN 0.503 nan 8.290 nan 0.000 0.671 99 S N 0.479 116.190 115.700 0.019 0.000 2.624 99 S HA 0.675 5.146 4.470 0.000 0.000 0.263 99 S C 0.155 174.752 174.600 -0.005 0.000 1.287 99 S CA -0.391 57.810 58.200 0.002 0.000 0.990 99 S CB 1.426 64.620 63.200 -0.009 0.000 0.950 99 S HN 0.743 nan 8.310 nan 0.000 0.561 100 N N 1.131 119.816 118.700 -0.026 0.000 2.722 100 N HA 0.363 5.103 4.740 0.000 0.000 0.242 100 N C -1.611 173.861 175.510 -0.064 0.000 1.398 100 N CA -0.131 52.893 53.050 -0.044 0.000 0.755 100 N CB 0.751 39.214 38.487 -0.039 0.000 1.268 100 N HN 0.563 nan 8.380 nan 0.000 0.522 101 L N -0.416 120.764 121.223 -0.071 0.000 2.333 101 L HA 0.679 5.019 4.340 0.000 0.000 0.269 101 L C 1.491 178.319 176.870 -0.071 0.000 1.010 101 L CA -0.539 54.268 54.840 -0.056 0.000 0.818 101 L CB 1.649 43.693 42.059 -0.025 0.000 1.306 101 L HN 0.460 nan 8.230 nan 0.000 0.430 102 G N 1.215 110.011 108.800 -0.008 0.000 2.672 102 G HA2 -0.456 3.504 3.960 0.000 0.000 0.324 102 G HA3 -0.456 3.504 3.960 0.000 0.000 0.324 102 G C 0.792 175.733 174.900 0.069 0.000 1.286 102 G CA 1.265 46.402 45.100 0.061 0.000 1.004 102 G HN 1.143 nan 8.290 nan 0.000 0.548 103 H N 0.314 119.497 119.070 0.188 0.000 2.489 103 H HA 0.100 4.656 4.556 0.000 0.000 0.295 103 H C 2.141 177.612 175.328 0.239 0.000 1.082 103 H CA 1.970 58.160 56.048 0.237 0.000 1.295 103 H CB -0.384 29.447 29.762 0.114 0.000 1.380 103 H HN 0.721 nan 8.280 nan 0.000 0.548 104 E N 0.732 120.657 120.200 -0.459 0.000 2.265 104 E HA -0.095 4.255 4.350 0.000 0.000 0.196 104 E C 1.953 178.545 176.600 -0.015 0.000 0.996 104 E CA 1.031 57.316 56.400 -0.190 0.000 0.832 104 E CB -0.095 29.473 29.700 -0.219 0.000 0.756 104 E HN 0.620 nan 8.360 nan 0.000 0.491 105 I N 0.034 120.578 120.570 -0.044 0.000 2.264 105 I HA -0.262 3.909 4.170 0.000 0.000 0.248 105 I C 1.786 177.829 176.117 -0.123 0.000 1.111 105 I CA 1.269 62.504 61.300 -0.109 0.000 1.382 105 I CB -0.338 37.545 38.000 -0.195 0.000 1.060 105 I HN 0.230 nan 8.210 nan 0.000 0.418 106 W N 0.190 121.351 121.300 -0.232 0.000 2.374 106 W HA -0.150 4.510 4.660 0.000 0.000 0.288 106 W C 2.248 178.569 176.519 -0.329 0.000 1.218 106 W CA 0.897 58.037 57.345 -0.342 0.000 1.245 106 W CB -0.439 28.686 29.460 -0.558 0.000 1.126 106 W HN 0.213 nan 8.180 nan 0.000 0.545 107 H N -1.611 117.634 119.070 0.291 0.000 2.594 107 H HA 0.211 4.767 4.556 0.001 0.000 0.279 107 H C 0.564 176.044 175.328 0.253 0.000 1.042 107 H CA 0.211 56.421 56.048 0.269 0.000 1.177 107 H CB -0.083 29.803 29.762 0.207 0.000 1.524 107 H HN -0.144 nan 8.280 nan 0.000 0.537 108 S N 0.959 116.748 115.700 0.148 0.000 2.455 108 S HA 0.221 4.691 4.470 0.000 0.000 0.278 108 S C 1.579 176.014 174.600 -0.276 0.000 1.216 108 S CA -0.174 58.027 58.200 0.002 0.000 1.055 108 S CB 0.780 63.956 63.200 -0.039 0.000 0.939 108 S HN 0.481 nan 8.310 nan 0.000 0.494 109 G N 3.809 112.385 108.800 -0.373 0.000 2.422 109 G HA2 -0.125 3.836 3.960 0.000 0.000 0.218 109 G HA3 -0.125 3.836 3.960 0.000 0.000 0.218 109 G C 1.304 176.035 174.900 -0.282 0.000 1.140 109 G CA 1.067 45.770 45.100 -0.662 0.000 0.775 109 G HN 0.710 nan 8.290 nan 0.000 0.545 110 T N 0.990 115.461 114.554 -0.139 0.000 2.684 110 T HA -0.138 4.212 4.350 0.000 0.000 0.267 110 T C 2.534 177.179 174.700 -0.092 0.000 1.036 110 T CA 1.383 63.438 62.100 -0.076 0.000 1.148 110 T CB -0.301 68.551 68.868 -0.026 0.000 0.863 110 T HN 0.061 nan 8.240 nan 0.000 0.436 111 V N 1.620 121.463 119.914 -0.119 0.000 2.427 111 V HA -0.136 3.984 4.120 0.000 0.000 0.248 111 V C 2.872 178.884 176.094 -0.136 0.000 1.051 111 V CA 1.516 63.742 62.300 -0.124 0.000 1.048 111 V CB -1.210 30.530 31.823 -0.138 0.000 0.666 111 V HN 0.531 nan 8.190 nan 0.000 0.456 112 A N 0.156 122.863 122.820 -0.188 0.000 1.908 112 A HA -0.185 4.135 4.320 0.000 0.000 0.218 112 A C 2.435 179.954 177.584 -0.108 0.000 1.181 112 A CA 2.248 54.187 52.037 -0.163 0.000 0.627 112 A CB -0.768 18.079 19.000 -0.256 0.000 0.818 112 A HN 0.579 nan 8.150 nan 0.000 0.445 113 A N -0.244 122.519 122.820 -0.096 0.000 1.902 113 A HA 0.163 4.483 4.320 0.000 0.000 0.217 113 A C 2.523 180.092 177.584 -0.025 0.000 1.181 113 A CA 2.143 54.153 52.037 -0.044 0.000 0.623 113 A CB -1.035 17.948 19.000 -0.029 0.000 0.818 113 A HN 1.073 nan 8.150 nan 0.000 0.443 114 A N -0.108 122.694 122.820 -0.031 0.000 1.877 114 A HA -0.176 4.145 4.320 0.000 0.000 0.216 114 A C 2.129 179.704 177.584 -0.014 0.000 1.186 114 A CA 2.081 54.112 52.037 -0.010 0.000 0.620 114 A CB -0.506 18.481 19.000 -0.022 0.000 0.822 114 A HN 0.566 nan 8.150 nan 0.000 0.443 115 K N -0.833 119.534 120.400 -0.054 0.000 2.103 115 K HA -0.275 4.045 4.320 0.000 0.000 0.207 115 K C 2.246 178.814 176.600 -0.053 0.000 1.048 115 K CA 1.896 58.153 56.287 -0.050 0.000 0.930 115 K CB -0.154 32.291 32.500 -0.092 0.000 0.716 115 K HN 0.414 nan 8.250 nan 0.000 0.444 116 Q N 0.121 119.856 119.800 -0.107 0.000 2.124 116 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 116 Q C 1.869 177.720 176.000 -0.248 0.000 0.977 116 Q CA 2.145 57.800 55.803 -0.247 0.000 0.850 116 Q CB -0.716 27.908 28.738 -0.190 0.000 0.901 116 Q HN 0.450 nan 8.270 nan 0.000 0.429 117 G N -0.892 107.894 108.800 -0.024 0.000 2.418 117 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 117 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 117 G C 1.279 176.217 174.900 0.063 0.000 1.158 117 G CA 0.897 46.048 45.100 0.087 0.000 0.771 117 G HN 0.482 nan 8.290 nan 0.000 0.545 118 Y N 0.980 121.226 120.300 -0.091 0.000 2.200 118 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 118 Y C 2.607 178.450 175.900 -0.095 0.000 1.137 118 Y CA 1.114 59.158 58.100 -0.093 0.000 1.163 118 Y CB -0.199 38.202 38.460 -0.098 0.000 0.988 118 Y HN 0.097 nan 8.280 nan 0.000 0.518 119 L N -1.363 119.801 121.223 -0.098 0.000 2.191 119 L HA -0.224 4.117 4.340 0.000 0.000 0.212 119 L C 1.263 178.021 176.870 -0.188 0.000 1.103 119 L CA 0.788 55.503 54.840 -0.208 0.000 0.769 119 L CB -0.466 41.409 42.059 -0.308 0.000 0.908 119 L HN 0.155 nan 8.230 nan 0.000 0.438 120 F N -0.139 119.762 119.950 -0.083 0.000 2.731 120 F HA 0.259 4.786 4.527 0.000 0.000 0.304 120 F C 1.739 177.466 175.800 -0.122 0.000 1.133 120 F CA 0.151 58.102 58.000 -0.082 0.000 1.380 120 F CB -0.497 38.474 39.000 -0.049 0.000 1.079 120 F HN 0.129 nan 8.300 nan 0.000 0.550 121 G N 0.325 109.090 108.800 -0.058 0.000 2.141 121 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 121 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 121 G C 0.164 174.974 174.900 -0.150 0.000 0.982 121 G CA 0.091 45.098 45.100 -0.154 0.000 0.662 121 G HN 0.294 nan 8.290 nan 0.000 0.527 122 L N 0.286 121.445 121.223 -0.106 0.000 2.331 122 L HA 0.717 5.057 4.340 0.000 0.000 0.268 122 L C 0.859 177.651 176.870 -0.130 0.000 1.015 122 L CA -1.010 53.777 54.840 -0.087 0.000 0.807 122 L CB 1.599 43.652 42.059 -0.011 0.000 1.293 122 L HN 0.086 nan 8.230 nan 0.000 0.451 123 S N 0.072 115.627 115.700 -0.243 0.000 2.601 123 S HA 0.730 5.201 4.470 0.000 0.000 0.271 123 S C -0.239 174.107 174.600 -0.424 0.000 1.305 123 S CA -0.466 57.376 58.200 -0.595 0.000 1.022 123 S CB 1.458 63.929 63.200 -1.215 0.000 0.940 123 S HN 0.678 nan 8.310 nan 0.000 0.525 124 A N 0.909 123.493 122.820 -0.394 0.000 2.612 124 A HA 0.859 5.180 4.320 0.000 0.000 0.293 124 A C -1.371 176.299 177.584 0.144 0.000 1.075 124 A CA -0.494 51.516 52.037 -0.046 0.000 0.680 124 A CB 1.201 20.214 19.000 0.021 0.000 1.279 124 A HN 1.194 nan 8.150 nan 0.000 0.411 125 A N -0.090 122.834 122.820 0.174 0.000 2.520 125 A HA 0.927 5.247 4.320 0.000 0.000 0.298 125 A C -0.384 177.204 177.584 0.007 0.000 1.051 125 A CA 0.100 52.186 52.037 0.081 0.000 0.690 125 A CB 1.267 20.322 19.000 0.092 0.000 1.281 125 A HN 2.533 nan 8.150 nan 0.000 0.402 126 A N 0.963 123.681 122.820 -0.171 0.000 2.324 126 A HA 0.873 5.193 4.320 0.000 0.000 0.330 126 A C -1.155 176.243 177.584 -0.310 0.000 1.165 126 A CA -0.334 51.645 52.037 -0.096 0.000 0.813 126 A CB 0.351 19.294 19.000 -0.094 0.000 1.197 126 A HN 0.797 nan 8.150 nan 0.000 0.484 127 F N 1.020 120.965 119.950 -0.009 0.000 2.529 127 F HA 0.628 5.155 4.527 0.000 0.000 0.320 127 F C 0.501 176.308 175.800 0.011 0.000 1.118 127 F CA -0.057 57.947 58.000 0.007 0.000 0.915 127 F CB 2.767 41.779 39.000 0.020 0.000 1.161 127 F HN 0.491 nan 8.300 nan 0.000 0.445 128 S N 1.571 117.366 115.700 0.158 0.000 2.564 128 S HA 0.644 5.114 4.470 0.000 0.000 0.274 128 S C -1.635 173.020 174.600 0.092 0.000 1.124 128 S CA -0.795 57.468 58.200 0.106 0.000 0.869 128 S CB 2.393 65.615 63.200 0.037 0.000 1.105 128 S HN 0.466 nan 8.310 nan 0.000 0.472 129 V N 3.454 123.418 119.914 0.083 0.000 2.443 129 V HA 0.563 4.683 4.120 0.000 0.000 0.293 129 V C -2.870 173.229 176.094 0.009 0.000 1.021 129 V CA -2.396 59.926 62.300 0.036 0.000 0.848 129 V CB 1.757 33.598 31.823 0.030 0.000 0.998 129 V HN 0.602 nan 8.190 nan 0.000 0.424 130 P HA 0.256 nan 4.420 nan 0.000 0.271 130 P C 0.616 177.899 177.300 -0.028 0.000 1.216 130 P CA 0.146 63.234 63.100 -0.020 0.000 0.771 130 P CB 0.903 32.580 31.700 -0.038 0.000 0.864 131 L N 2.084 123.299 121.223 -0.013 0.000 2.102 131 L HA 0.014 4.354 4.340 0.000 0.000 0.202 131 L C 0.484 177.338 176.870 -0.026 0.000 1.076 131 L CA 0.476 55.305 54.840 -0.017 0.000 0.761 131 L CB -0.566 41.495 42.059 0.004 0.000 0.921 131 L HN 0.442 nan 8.230 nan 0.000 0.444 132 N N 0.909 119.597 118.700 -0.019 0.000 2.714 132 N HA -0.215 4.525 4.740 0.000 0.000 0.252 132 N C 0.994 176.490 175.510 -0.023 0.000 1.014 132 N CA 0.999 54.035 53.050 -0.024 0.000 0.735 132 N CB -1.386 37.078 38.487 -0.040 0.000 0.924 132 N HN 0.663 nan 8.380 nan 0.000 0.540 133 G N -1.058 107.735 108.800 -0.013 0.000 2.168 133 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 133 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 133 G C -0.068 174.823 174.900 -0.014 0.000 0.977 133 G CA 1.001 46.095 45.100 -0.011 0.000 0.659 133 G HN 0.621 nan 8.290 nan 0.000 0.533 134 E N -1.354 118.833 120.200 -0.021 0.000 2.320 134 E HA 0.614 4.964 4.350 0.000 0.000 0.264 134 E C -0.635 175.949 176.600 -0.026 0.000 0.923 134 E CA -0.937 55.446 56.400 -0.027 0.000 0.796 134 E CB 2.837 32.511 29.700 -0.044 0.000 1.262 134 E HN 0.341 nan 8.360 nan 0.000 0.428 135 V N 3.048 122.945 119.914 -0.028 0.000 2.383 135 V HA 0.312 4.432 4.120 0.000 0.000 0.275 135 V C -2.201 173.842 176.094 -0.085 0.000 1.036 135 V CA -1.893 60.392 62.300 -0.025 0.000 0.889 135 V CB 0.994 32.819 31.823 0.004 0.000 0.985 135 V HN 0.533 nan 8.190 nan 0.000 0.459 136 P HA 0.149 nan 4.420 nan 0.000 0.269 136 P C -1.114 175.932 177.300 -0.424 0.000 1.209 136 P CA 0.006 62.893 63.100 -0.354 0.000 0.776 136 P CB 0.675 32.043 31.700 -0.554 0.000 0.876 137 D N 1.738 121.914 120.400 -0.374 0.000 2.467 137 D HA 0.159 4.799 4.640 0.000 0.000 0.220 137 D C 0.456 176.608 176.300 -0.247 0.000 1.103 137 D CA -0.647 53.224 54.000 -0.215 0.000 0.886 137 D CB -0.321 40.425 40.800 -0.090 0.000 1.025 137 D HN 0.130 nan 8.370 nan 0.000 0.514 138 F N 2.014 122.002 119.950 0.064 0.000 2.365 138 F HA -0.002 4.525 4.527 0.000 0.000 0.300 138 F C 2.406 178.251 175.800 0.075 0.000 1.090 138 F CA 0.662 58.705 58.000 0.071 0.000 1.408 138 F CB 0.066 39.109 39.000 0.071 0.000 1.060 138 F HN 0.493 nan 8.300 nan 0.000 0.534 139 A N 0.207 123.139 122.820 0.186 0.000 1.929 139 A HA 0.001 4.321 4.320 0.000 0.000 0.216 139 A C 2.522 180.175 177.584 0.115 0.000 1.176 139 A CA 1.574 53.692 52.037 0.136 0.000 0.628 139 A CB -1.405 17.654 19.000 0.098 0.000 0.816 139 A HN 0.373 nan 8.150 nan 0.000 0.444 140 G N -0.446 108.410 108.800 0.093 0.000 2.421 140 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 140 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 140 G C 1.458 176.474 174.900 0.195 0.000 1.143 140 G CA 0.852 46.018 45.100 0.110 0.000 0.784 140 G HN 0.416 nan 8.290 nan 0.000 0.541 141 L N -0.254 121.071 121.223 0.170 0.000 2.418 141 L HA 0.161 4.501 4.340 0.000 0.000 0.218 141 L C 2.751 179.799 176.870 0.296 0.000 1.125 141 L CA 0.201 55.199 54.840 0.263 0.000 0.835 141 L CB -0.218 41.932 42.059 0.151 0.000 0.953 141 L HN 0.176 nan 8.230 nan 0.000 0.454 142 R N 0.928 121.560 120.500 0.221 0.000 2.112 142 R HA -0.206 4.135 4.340 0.000 0.000 0.242 142 R C -0.462 175.902 176.300 0.106 0.000 1.137 142 R CA 2.065 58.263 56.100 0.162 0.000 0.944 142 R CB -1.151 29.224 30.300 0.124 0.000 0.857 142 R HN 0.191 nan 8.270 nan 0.000 0.435 143 P HA -0.169 nan 4.420 nan 0.000 0.216 143 P C 0.342 177.532 177.300 -0.184 0.000 1.153 143 P CA 1.565 64.579 63.100 -0.143 0.000 0.858 143 P CB -0.236 31.285 31.700 -0.297 0.000 0.789 144 W N -1.022 120.324 121.300 0.077 0.000 2.402 144 W HA 0.008 4.668 4.660 0.000 0.000 0.286 144 W C 2.202 178.788 176.519 0.112 0.000 1.221 144 W CA 0.344 57.745 57.345 0.093 0.000 1.257 144 W CB -1.028 28.491 29.460 0.098 0.000 1.120 144 W HN -0.118 nan 8.180 nan 0.000 0.551 145 L N -0.326 121.066 121.223 0.282 0.000 2.027 145 L HA -0.208 4.132 4.340 0.000 0.000 0.206 145 L C 2.288 179.238 176.870 0.134 0.000 1.074 145 L CA 1.127 56.075 54.840 0.179 0.000 0.745 145 L CB -0.957 41.146 42.059 0.074 0.000 0.898 145 L HN 0.032 nan 8.230 nan 0.000 0.433 146 L N -0.638 120.668 121.223 0.138 0.000 2.046 146 L HA -0.213 4.127 4.340 0.000 0.000 0.208 146 L C 2.818 179.779 176.870 0.150 0.000 1.077 146 L CA 1.333 56.298 54.840 0.208 0.000 0.747 146 L CB -0.519 41.629 42.059 0.149 0.000 0.896 146 L HN 0.202 nan 8.230 nan 0.000 0.432 147 R N -0.722 119.806 120.500 0.046 0.000 2.096 147 R HA -0.120 4.220 4.340 0.000 0.000 0.235 147 R C 2.299 178.555 176.300 -0.074 0.000 1.127 147 R CA 1.828 57.908 56.100 -0.033 0.000 0.968 147 R CB -0.574 29.664 30.300 -0.103 0.000 0.861 147 R HN 0.345 nan 8.270 nan 0.000 0.440 148 T N 1.475 116.047 114.554 0.030 0.000 2.737 148 T HA -0.057 4.294 4.350 0.000 0.000 0.265 148 T C 1.869 176.548 174.700 -0.036 0.000 1.038 148 T CA 0.940 63.054 62.100 0.023 0.000 1.144 148 T CB -0.123 68.931 68.868 0.310 0.000 0.866 148 T HN 0.116 nan 8.240 nan 0.000 0.434 149 L N 0.659 121.851 121.223 -0.052 0.000 2.083 149 L HA -0.107 4.233 4.340 0.000 0.000 0.209 149 L C 2.775 179.399 176.870 -0.410 0.000 1.083 149 L CA 1.199 55.855 54.840 -0.306 0.000 0.752 149 L CB -0.427 41.223 42.059 -0.682 0.000 0.899 149 L HN 0.217 nan 8.230 nan 0.000 0.433 150 E N -0.146 119.929 120.200 -0.208 0.000 2.077 150 E HA -0.169 4.181 4.350 0.000 0.000 0.193 150 E C 2.052 178.594 176.600 -0.097 0.000 0.989 150 E CA 1.794 58.168 56.400 -0.044 0.000 0.800 150 E CB -0.060 29.687 29.700 0.079 0.000 0.746 150 E HN 0.295 nan 8.360 nan 0.000 0.452 151 T N 0.689 115.142 114.554 -0.169 0.000 2.737 151 T HA -0.081 4.270 4.350 0.000 0.000 0.265 151 T C 1.853 176.482 174.700 -0.119 0.000 1.038 151 T CA 1.233 63.228 62.100 -0.175 0.000 1.144 151 T CB -0.269 68.348 68.868 -0.418 0.000 0.866 151 T HN 0.114 nan 8.240 nan 0.000 0.434 152 L N 0.606 121.718 121.223 -0.185 0.000 2.042 152 L HA -0.037 4.303 4.340 0.000 0.000 0.210 152 L C 2.318 178.983 176.870 -0.342 0.000 1.076 152 L CA 1.180 55.805 54.840 -0.358 0.000 0.749 152 L CB -0.646 41.224 42.059 -0.315 0.000 0.893 152 L HN 0.255 nan 8.230 nan 0.000 0.432 153 L N -0.499 120.637 121.223 -0.146 0.000 2.633 153 L HA -0.110 4.231 4.340 0.000 0.000 0.235 153 L C 2.069 178.963 176.870 0.040 0.000 1.163 153 L CA 0.655 55.495 54.840 -0.001 0.000 0.859 153 L CB -0.303 41.737 42.059 -0.031 0.000 0.973 153 L HN 0.236 nan 8.230 nan 0.000 0.451 154 R N -1.056 119.441 120.500 -0.004 0.000 2.397 154 R HA 0.259 4.599 4.340 0.000 0.000 0.241 154 R C 0.333 176.642 176.300 0.015 0.000 0.914 154 R CA -0.271 55.843 56.100 0.023 0.000 1.071 154 R CB 0.466 30.776 30.300 0.016 0.000 1.116 154 R HN 0.205 nan 8.270 nan 0.000 0.524 155 L N 2.515 123.724 121.223 -0.022 0.000 2.464 155 L HA 0.046 4.387 4.340 0.000 0.000 0.264 155 L C 0.697 177.622 176.870 0.093 0.000 1.199 155 L CA -0.316 54.510 54.840 -0.023 0.000 0.818 155 L CB 0.408 42.363 42.059 -0.173 0.000 1.102 155 L HN 0.136 nan 8.230 nan 0.000 0.473 156 E N 2.349 122.597 120.200 0.080 0.000 2.360 156 E HA 0.194 4.545 4.350 0.000 0.000 0.269 156 E C -0.714 176.010 176.600 0.207 0.000 1.022 156 E CA -0.192 56.273 56.400 0.108 0.000 0.887 156 E CB 0.496 30.230 29.700 0.057 0.000 0.990 156 E HN 0.425 nan 8.360 nan 0.000 0.426 157 R N 2.383 122.995 120.500 0.187 0.000 2.536 157 R HA 0.460 4.800 4.340 0.000 0.000 0.279 157 R C -1.692 174.666 176.300 0.097 0.000 1.001 157 R CA -1.591 54.617 56.100 0.180 0.000 1.027 157 R CB 0.504 30.879 30.300 0.124 0.000 1.096 157 R HN 0.544 nan 8.270 nan 0.000 0.502 158 P HA 0.266 nan 4.420 nan 0.000 0.279 158 P C -1.219 176.242 177.300 0.268 0.000 1.252 158 P CA -0.356 62.778 63.100 0.056 0.000 0.811 158 P CB 0.664 32.326 31.700 -0.064 0.000 1.035 159 F N -0.089 120.015 119.950 0.256 0.000 2.611 159 F HA 0.722 5.249 4.527 0.000 0.000 0.324 159 F C -1.499 174.324 175.800 0.038 0.000 1.061 159 F CA -1.700 56.386 58.000 0.142 0.000 0.954 159 F CB 1.181 40.229 39.000 0.080 0.000 1.301 159 F HN 0.142 nan 8.300 nan 0.000 0.482 160 L N 2.965 124.238 121.223 0.082 0.000 2.504 160 L HA 0.765 5.105 4.340 0.000 0.000 0.265 160 L C -1.844 175.030 176.870 0.006 0.000 0.975 160 L CA -0.548 54.208 54.840 -0.141 0.000 0.864 160 L CB 1.537 43.145 42.059 -0.751 0.000 1.212 160 L HN 0.629 nan 8.230 nan 0.000 0.416 161 V N 3.843 123.823 119.914 0.111 0.000 2.656 161 V HA 0.553 4.673 4.120 0.000 0.000 0.307 161 V C -0.568 175.464 176.094 -0.102 0.000 1.051 161 V CA -0.729 61.594 62.300 0.037 0.000 0.893 161 V CB 2.103 33.983 31.823 0.095 0.000 0.999 161 V HN 0.766 nan 8.190 nan 0.000 0.426 162 N N 2.999 121.620 118.700 -0.131 0.000 2.469 162 N HA 0.517 5.257 4.740 0.000 0.000 0.253 162 N C -1.098 174.270 175.510 -0.236 0.000 0.970 162 N CA -0.185 52.753 53.050 -0.187 0.000 0.940 162 N CB 1.508 39.906 38.487 -0.148 0.000 1.128 162 N HN 0.433 nan 8.380 nan 0.000 0.503 163 V N 3.865 123.569 119.914 -0.350 0.000 2.398 163 V HA 0.458 4.578 4.120 0.000 0.000 0.286 163 V C -0.197 175.784 176.094 -0.187 0.000 1.026 163 V CA -0.872 61.222 62.300 -0.344 0.000 0.868 163 V CB 1.294 32.750 31.823 -0.611 0.000 0.982 163 V HN 0.662 nan 8.190 nan 0.000 0.443 164 N N 4.545 123.165 118.700 -0.133 0.000 2.399 164 N HA 0.578 5.319 4.740 0.000 0.000 0.280 164 N C -1.445 174.029 175.510 -0.059 0.000 1.008 164 N CA -0.495 52.514 53.050 -0.067 0.000 0.894 164 N CB 2.579 41.022 38.487 -0.073 0.000 1.273 164 N HN 0.400 nan 8.380 nan 0.000 0.486 165 L N 3.920 125.137 121.223 -0.010 0.000 2.296 165 L HA 0.515 4.855 4.340 0.000 0.000 0.286 165 L C -2.049 174.764 176.870 -0.096 0.000 1.023 165 L CA -1.645 53.171 54.840 -0.039 0.000 0.812 165 L CB 1.409 43.502 42.059 0.056 0.000 1.223 165 L HN 0.297 nan 8.230 nan 0.000 0.421 166 P HA 0.081 nan 4.420 nan 0.000 0.274 166 P C 0.727 177.912 177.300 -0.192 0.000 1.246 166 P CA -0.585 62.403 63.100 -0.186 0.000 0.795 166 P CB 1.061 32.613 31.700 -0.246 0.000 1.006 167 L N 0.771 121.896 121.223 -0.164 0.000 2.043 167 L HA -0.129 4.211 4.340 0.000 0.000 0.212 167 L C 1.380 178.152 176.870 -0.163 0.000 1.075 167 L CA 1.993 56.740 54.840 -0.154 0.000 0.752 167 L CB -0.939 41.043 42.059 -0.129 0.000 0.891 167 L HN 0.441 nan 8.230 nan 0.000 0.432 168 R N -0.963 119.419 120.500 -0.197 0.000 2.629 168 R HA 0.295 4.635 4.340 0.000 0.000 0.275 168 R C -2.329 173.773 176.300 -0.330 0.000 1.719 168 R CA -1.544 54.441 56.100 -0.191 0.000 1.472 168 R CB 0.932 31.162 30.300 -0.118 0.000 1.237 168 R HN 0.015 nan 8.270 nan 0.000 0.589 169 P HA 0.016 nan 4.420 nan 0.000 0.272 169 P C -0.078 176.742 177.300 -0.801 0.000 1.223 169 P CA -0.200 62.317 63.100 -0.972 0.000 0.784 169 P CB 0.762 31.369 31.700 -1.822 0.000 0.923 170 K N 0.413 120.478 120.400 -0.559 0.000 2.517 170 K HA 0.520 4.841 4.320 0.000 0.000 0.210 170 K C 0.366 177.065 176.600 0.164 0.000 1.166 170 K CA -0.440 55.781 56.287 -0.111 0.000 1.030 170 K CB 0.522 32.941 32.500 -0.136 0.000 0.974 170 K HN 0.535 nan 8.250 nan 0.000 0.585 171 G N 0.725 109.573 108.800 0.080 0.000 2.430 171 G HA2 0.399 4.359 3.960 0.000 0.000 0.300 171 G HA3 0.399 4.359 3.960 0.000 0.000 0.300 171 G C -2.377 172.773 174.900 0.416 0.000 1.330 171 G CA -0.887 44.513 45.100 0.501 0.000 0.813 171 G HN 0.102 nan 8.290 nan 0.000 0.487 172 F N 0.015 120.061 119.950 0.160 0.000 2.569 172 F HA 0.843 5.370 4.527 0.000 0.000 0.312 172 F C -1.363 174.335 175.800 -0.170 0.000 1.109 172 F CA -0.901 57.101 58.000 0.004 0.000 0.919 172 F CB 1.782 40.802 39.000 0.033 0.000 1.211 172 F HN 0.444 nan 8.300 nan 0.000 0.446 173 L N 5.040 125.759 121.223 -0.841 0.000 2.431 173 L HA 0.344 4.684 4.340 0.000 0.000 0.266 173 L C -1.469 174.931 176.870 -0.783 0.000 0.978 173 L CA -0.653 53.825 54.840 -0.603 0.000 0.822 173 L CB 2.170 44.009 42.059 -0.366 0.000 1.310 173 L HN 0.697 nan 8.230 nan 0.000 0.409 174 W N 2.349 123.470 121.300 -0.299 0.000 2.287 174 W HA 0.434 5.094 4.660 0.000 0.000 0.313 174 W C 0.570 176.994 176.519 -0.159 0.000 1.267 174 W CA 0.089 57.315 57.345 -0.198 0.000 1.201 174 W CB 1.551 30.981 29.460 -0.050 0.000 1.196 174 W HN 0.414 nan 8.180 nan 0.000 0.536 175 T N 0.691 115.291 114.554 0.076 0.000 2.887 175 T HA 0.743 5.093 4.350 0.000 0.000 0.292 175 T C -0.512 174.216 174.700 0.047 0.000 1.087 175 T CA -1.426 60.695 62.100 0.035 0.000 1.009 175 T CB 1.870 70.731 68.868 -0.012 0.000 1.203 175 T HN 0.536 nan 8.240 nan 0.000 0.518 176 R N 0.451 120.964 120.500 0.023 0.000 2.720 176 R HA 0.567 4.907 4.340 0.000 0.000 0.272 176 R C -0.192 176.114 176.300 0.010 0.000 0.991 176 R CA -1.051 55.055 56.100 0.010 0.000 1.010 176 R CB 1.144 31.443 30.300 -0.001 0.000 1.141 176 R HN 0.796 nan 8.270 nan 0.000 0.494 177 Q N 1.524 121.326 119.800 0.003 0.000 2.337 177 Q HA 0.033 4.373 4.340 0.000 0.000 0.270 177 Q C -0.626 175.401 176.000 0.046 0.000 1.002 177 Q CA -0.011 55.800 55.803 0.013 0.000 0.888 177 Q CB 1.025 29.761 28.738 -0.005 0.000 1.222 177 Q HN 0.645 nan 8.270 nan 0.000 0.400 178 S N 2.911 118.653 115.700 0.069 0.000 2.528 178 S HA 0.295 4.765 4.470 0.000 0.000 0.277 178 S C -0.747 173.933 174.600 0.134 0.000 1.297 178 S CA -0.628 57.630 58.200 0.096 0.000 1.052 178 S CB 0.452 63.721 63.200 0.115 0.000 0.917 178 S HN 0.473 nan 8.310 nan 0.000 0.492 179 V N 7.427 127.416 119.914 0.124 0.000 2.380 179 V HA 0.424 4.545 4.120 0.000 0.000 0.272 179 V C -0.004 176.172 176.094 0.137 0.000 1.011 179 V CA -0.637 61.756 62.300 0.155 0.000 0.826 179 V CB 0.712 32.612 31.823 0.128 0.000 1.040 179 V HN 0.830 nan 8.190 nan 0.000 0.441 180 R N 2.194 122.802 120.500 0.179 0.000 2.668 180 R HA 0.852 5.192 4.340 0.000 0.000 0.279 180 R C 0.137 176.535 176.300 0.162 0.000 0.976 180 R CA -0.460 55.704 56.100 0.106 0.000 0.978 180 R CB 2.168 32.470 30.300 0.003 0.000 1.133 180 R HN 0.692 nan 8.270 nan 0.000 0.484 181 A N 1.885 124.746 122.820 0.068 0.000 2.304 181 A HA 0.447 4.767 4.320 0.000 0.000 0.271 181 A C -1.141 176.468 177.584 0.043 0.000 1.091 181 A CA -0.030 52.071 52.037 0.107 0.000 0.812 181 A CB 0.341 19.366 19.000 0.041 0.000 1.056 181 A HN 0.591 nan 8.150 nan 0.000 0.489 182 Y N -0.578 119.704 120.300 -0.030 0.000 2.562 182 Y HA 0.465 5.016 4.550 0.000 0.000 0.343 182 Y C 0.348 176.230 175.900 -0.029 0.000 1.025 182 Y CA -0.672 57.407 58.100 -0.035 0.000 1.082 182 Y CB 1.835 40.256 38.460 -0.066 0.000 1.264 182 Y HN 0.793 nan 8.280 nan 0.000 0.478 183 E N 0.475 120.731 120.200 0.092 0.000 2.171 183 E HA 0.639 4.989 4.350 0.000 0.000 0.271 183 E C -0.322 176.329 176.600 0.084 0.000 0.916 183 E CA -1.176 55.258 56.400 0.058 0.000 0.774 183 E CB 1.676 31.387 29.700 0.019 0.000 1.128 183 E HN 0.762 nan 8.360 nan 0.000 0.403 184 G N 1.601 110.436 108.800 0.057 0.000 2.406 184 G HA2 0.410 4.370 3.960 0.000 0.000 0.251 184 G HA3 0.410 4.370 3.960 0.000 0.000 0.251 184 G C -0.604 174.343 174.900 0.078 0.000 1.271 184 G CA -0.502 44.630 45.100 0.053 0.000 0.859 184 G HN 0.369 nan 8.290 nan 0.000 0.540 185 V N 2.819 122.803 119.914 0.116 0.000 2.488 185 V HA 0.342 4.463 4.120 0.000 0.000 0.293 185 V C -0.461 175.773 176.094 0.233 0.000 1.027 185 V CA -0.638 61.749 62.300 0.145 0.000 0.862 185 V CB 1.709 33.611 31.823 0.132 0.000 1.008 185 V HN 0.566 nan 8.190 nan 0.000 0.428 186 V N 6.538 126.593 119.914 0.234 0.000 2.444 186 V HA 0.568 4.688 4.120 0.000 0.000 0.294 186 V C -0.270 175.983 176.094 0.265 0.000 1.022 186 V CA -0.486 62.012 62.300 0.330 0.000 0.850 186 V CB 1.902 33.917 31.823 0.319 0.000 0.992 186 V HN 0.794 nan 8.190 nan 0.000 0.426 187 I N 3.247 123.992 120.570 0.292 0.000 2.411 187 I HA 0.616 4.787 4.170 0.000 0.000 0.284 187 I C -2.796 173.465 176.117 0.239 0.000 1.012 187 I CA -2.324 59.120 61.300 0.240 0.000 1.119 187 I CB 1.799 39.922 38.000 0.206 0.000 1.261 187 I HN 0.327 nan 8.210 nan 0.000 0.448 188 P HA 0.421 nan 4.420 nan 0.000 0.271 188 P C 0.195 177.328 177.300 -0.278 0.000 1.244 188 P CA 0.089 63.097 63.100 -0.153 0.000 0.793 188 P CB 0.834 32.454 31.700 -0.133 0.000 0.984 189 G N -0.635 107.719 108.800 -0.742 0.000 2.430 189 G HA2 0.572 4.532 3.960 0.000 0.000 0.300 189 G HA3 0.572 4.532 3.960 0.000 0.000 0.300 189 G C -2.093 171.954 174.900 -1.421 0.000 1.330 189 G CA -0.708 43.831 45.100 -0.935 0.000 0.813 189 G HN 0.571 nan 8.290 nan 0.000 0.487 190 E N -0.165 119.403 120.200 -1.053 0.000 2.352 190 E HA 0.478 4.828 4.350 0.000 0.000 0.280 190 E C -1.496 175.126 176.600 0.037 0.000 0.930 190 E CA -0.983 55.081 56.400 -0.560 0.000 0.765 190 E CB 2.130 31.656 29.700 -0.289 0.000 1.219 190 E HN 0.556 nan 8.360 nan 0.000 0.434 191 D N 1.913 122.487 120.400 0.290 0.000 2.363 191 D HA 0.058 4.698 4.640 0.000 0.000 0.240 191 D C -1.189 175.174 176.300 0.105 0.000 1.236 191 D CA -1.788 52.366 54.000 0.258 0.000 0.927 191 D CB 0.168 41.057 40.800 0.148 0.000 1.150 191 D HN 0.236 nan 8.370 nan 0.000 0.458 192 P HA -0.149 nan 4.420 nan 0.000 0.226 192 P C 0.906 178.220 177.300 0.024 0.000 1.146 192 P CA 0.887 64.013 63.100 0.043 0.000 0.773 192 P CB 0.082 31.804 31.700 0.037 0.000 0.772 193 M N -1.424 118.189 119.600 0.022 0.000 2.505 193 M HA 0.216 4.696 4.480 0.000 0.000 0.230 193 M C 1.304 177.605 176.300 0.000 0.000 1.153 193 M CA 0.462 55.767 55.300 0.009 0.000 0.997 193 M CB -1.012 31.592 32.600 0.007 0.000 1.606 193 M HN 0.125 nan 8.290 nan 0.000 0.481 194 G N 1.456 110.255 108.800 -0.003 0.000 2.184 194 G HA2 -0.289 3.672 3.960 0.000 0.000 0.264 194 G HA3 -0.289 3.672 3.960 0.000 0.000 0.264 194 G C 0.310 175.184 174.900 -0.042 0.000 0.975 194 G CA 0.093 45.178 45.100 -0.026 0.000 0.642 194 G HN 0.450 nan 8.290 nan 0.000 0.536 195 R N 1.600 122.088 120.500 -0.021 0.000 2.438 195 R HA 0.407 4.747 4.340 0.000 0.000 0.287 195 R C -2.048 174.208 176.300 -0.073 0.000 1.077 195 R CA -1.126 54.957 56.100 -0.028 0.000 1.034 195 R CB 0.817 31.120 30.300 0.006 0.000 0.993 195 R HN 0.235 nan 8.270 nan 0.000 0.459 196 P HA 0.178 nan 4.420 nan 0.000 0.277 196 P C -1.120 176.002 177.300 -0.297 0.000 1.240 196 P CA -0.102 62.799 63.100 -0.331 0.000 0.798 196 P CB 0.759 32.279 31.700 -0.300 0.000 0.979 197 F N -0.764 118.871 119.950 -0.526 0.000 2.779 197 F HA 0.665 5.192 4.527 -0.001 0.000 0.316 197 F C -2.042 173.248 175.800 -0.850 0.000 1.164 197 F CA -1.514 56.140 58.000 -0.577 0.000 0.924 197 F CB 0.683 39.412 39.000 -0.453 0.000 1.348 197 F HN 0.138 nan 8.300 nan 0.000 0.467 198 Y N -0.066 120.227 120.300 -0.012 0.000 2.442 198 Y HA 0.506 5.056 4.550 0.001 0.000 0.344 198 Y C -1.416 174.250 175.900 -0.390 0.000 0.976 198 Y CA -1.170 56.815 58.100 -0.190 0.000 1.040 198 Y CB 1.899 40.204 38.460 -0.259 0.000 1.228 198 Y HN 0.688 nan 8.280 nan 0.000 0.451 199 W N 3.317 124.601 121.300 -0.026 0.000 2.469 199 W HA 0.631 5.290 4.660 -0.001 0.000 0.320 199 W C -1.155 175.276 176.519 -0.146 0.000 1.086 199 W CA -0.580 56.703 57.345 -0.103 0.000 1.211 199 W CB 1.034 30.533 29.460 0.065 0.000 1.298 199 W HN 0.337 nan 8.180 nan 0.000 0.525 200 F N 2.293 122.480 119.950 0.396 0.000 2.469 200 F HA 0.615 5.143 4.527 0.001 0.000 0.332 200 F C 0.564 176.480 175.800 0.192 0.000 1.103 200 F CA -1.159 56.977 58.000 0.227 0.000 0.979 200 F CB 1.803 40.887 39.000 0.140 0.000 1.137 200 F HN 0.402 nan 8.300 nan 0.000 0.463 201 A N 3.937 126.959 122.820 0.336 0.000 3.453 201 A HA 0.376 4.697 4.320 0.000 0.000 0.262 201 A C -2.813 174.878 177.584 0.178 0.000 1.026 201 A CA -1.168 50.993 52.037 0.208 0.000 0.938 201 A CB -0.379 18.703 19.000 0.136 0.000 1.246 201 A HN 0.363 nan 8.150 nan 0.000 0.546 202 P HA 0.305 nan 4.420 nan 0.000 0.269 202 P C -0.524 176.941 177.300 0.275 0.000 1.209 202 P CA 0.254 63.471 63.100 0.194 0.000 0.776 202 P CB 0.683 32.457 31.700 0.125 0.000 0.876 203 R N 2.187 122.819 120.500 0.221 0.000 2.686 203 R HA 0.646 4.986 4.340 0.000 0.000 0.283 203 R C -2.783 173.333 176.300 -0.306 0.000 0.978 203 R CA -2.538 53.597 56.100 0.060 0.000 0.897 203 R CB 1.284 31.594 30.300 0.016 0.000 1.192 203 R HN 0.222 nan 8.270 nan 0.000 0.457 204 P HA -0.020 nan 4.420 nan 0.000 0.269 204 P C 0.141 177.209 177.300 -0.386 0.000 1.215 204 P CA -0.423 62.124 63.100 -0.922 0.000 0.780 204 P CB 0.728 32.042 31.700 -0.643 0.000 0.898 205 L N 0.598 121.643 121.223 -0.297 0.000 2.240 205 L HA 0.000 4.341 4.340 0.000 0.000 0.211 205 L C 1.409 178.220 176.870 -0.098 0.000 1.106 205 L CA 1.870 56.624 54.840 -0.143 0.000 0.793 205 L CB -0.856 41.146 42.059 -0.095 0.000 0.927 205 L HN 0.524 nan 8.230 nan 0.000 0.446 206 K N -1.632 118.708 120.400 -0.101 0.000 2.469 206 K HA 0.357 4.677 4.320 0.000 0.000 0.268 206 K C -0.583 175.994 176.600 -0.037 0.000 1.027 206 K CA -0.740 55.515 56.287 -0.053 0.000 0.893 206 K CB 1.037 33.517 32.500 -0.033 0.000 1.460 206 K HN -0.319 nan 8.250 nan 0.000 0.449 207 E N 0.580 120.778 120.200 -0.002 0.000 2.392 207 E HA 0.287 4.637 4.350 0.000 0.000 0.259 207 E C -0.205 176.427 176.600 0.054 0.000 1.108 207 E CA -0.229 56.190 56.400 0.031 0.000 0.916 207 E CB 0.788 30.522 29.700 0.056 0.000 0.989 207 E HN 0.659 nan 8.360 nan 0.000 0.432 208 A N 2.707 125.584 122.820 0.096 0.000 2.511 208 A HA 0.015 4.335 4.320 0.000 0.000 0.242 208 A C 0.313 177.978 177.584 0.135 0.000 1.069 208 A CA 0.071 52.183 52.037 0.125 0.000 0.763 208 A CB -0.047 19.056 19.000 0.172 0.000 1.001 208 A HN 0.516 nan 8.150 nan 0.000 0.498 209 E N 1.021 121.249 120.200 0.046 0.000 2.383 209 E HA 0.120 4.470 4.350 0.000 0.000 0.264 209 E C 0.113 176.557 176.600 -0.261 0.000 1.050 209 E CA -0.249 56.105 56.400 -0.077 0.000 0.896 209 E CB 0.702 30.355 29.700 -0.079 0.000 0.982 209 E HN 0.761 nan 8.360 nan 0.000 0.424 210 E N 0.659 120.473 120.200 -0.643 0.000 2.415 210 E HA 0.026 4.376 4.350 0.000 0.000 0.263 210 E C 0.593 176.752 176.600 -0.735 0.000 0.995 210 E CA 0.853 56.401 56.400 -1.420 0.000 0.915 210 E CB 0.190 29.123 29.700 -1.278 0.000 0.951 210 E HN 0.720 nan 8.360 nan 0.000 0.449 211 G N 3.060 111.511 108.800 -0.583 0.000 2.213 211 G HA2 -0.283 3.678 3.960 0.000 0.000 0.226 211 G HA3 -0.283 3.678 3.960 0.000 0.000 0.226 211 G C 0.376 175.263 174.900 -0.021 0.000 0.992 211 G CA 0.268 45.248 45.100 -0.199 0.000 0.632 211 G HN 0.813 nan 8.290 nan 0.000 0.511 212 T N -0.481 114.093 114.554 0.032 0.000 2.874 212 T HA 0.494 4.844 4.350 0.000 0.000 0.281 212 T C 1.467 176.249 174.700 0.136 0.000 0.994 212 T CA 0.680 62.828 62.100 0.080 0.000 1.015 212 T CB 1.481 70.400 68.868 0.084 0.000 1.028 212 T HN 0.275 nan 8.240 nan 0.000 0.523 213 D N 1.037 121.481 120.400 0.073 0.000 2.117 213 D HA -0.174 4.466 4.640 0.000 0.000 0.197 213 D C 1.954 178.295 176.300 0.068 0.000 0.987 213 D CA 1.169 55.194 54.000 0.041 0.000 0.829 213 D CB -0.339 40.455 40.800 -0.010 0.000 0.961 213 D HN 0.618 nan 8.370 nan 0.000 0.460 214 R N -0.966 119.590 120.500 0.094 0.000 2.081 214 R HA -0.070 4.270 4.340 0.000 0.000 0.235 214 R C 2.194 178.567 176.300 0.122 0.000 1.131 214 R CA 1.353 57.506 56.100 0.089 0.000 0.960 214 R CB -0.545 29.817 30.300 0.103 0.000 0.856 214 R HN 0.323 nan 8.270 nan 0.000 0.436 215 W N 1.210 122.513 121.300 0.005 0.000 2.355 215 W HA -0.202 4.458 4.660 0.000 0.000 0.309 215 W C 2.228 178.768 176.519 0.035 0.000 1.206 215 W CA 1.967 59.321 57.345 0.016 0.000 1.284 215 W CB -0.420 29.054 29.460 0.023 0.000 1.145 215 W HN 0.111 nan 8.180 nan 0.000 0.502 216 A N 0.375 123.390 122.820 0.326 0.000 1.884 216 A HA -0.303 4.017 4.320 0.000 0.000 0.219 216 A C 2.109 179.678 177.584 -0.026 0.000 1.197 216 A CA 3.494 55.659 52.037 0.213 0.000 0.637 216 A CB -1.716 17.394 19.000 0.183 0.000 0.827 216 A HN 0.642 nan 8.150 nan 0.000 0.450 217 V N -2.532 117.341 119.914 -0.068 0.000 2.427 217 V HA 0.006 4.127 4.120 0.000 0.000 0.248 217 V C 2.545 178.502 176.094 -0.228 0.000 1.051 217 V CA 1.768 63.982 62.300 -0.143 0.000 1.048 217 V CB -1.556 30.205 31.823 -0.103 0.000 0.666 217 V HN 0.576 nan 8.190 nan 0.000 0.456 218 A N -0.231 122.447 122.820 -0.237 0.000 1.972 218 A HA -0.158 4.162 4.320 0.000 0.000 0.219 218 A C 2.153 179.484 177.584 -0.422 0.000 1.169 218 A CA 1.708 53.575 52.037 -0.283 0.000 0.635 218 A CB -0.507 18.341 19.000 -0.253 0.000 0.810 218 A HN 0.588 nan 8.150 nan 0.000 0.446 219 Q N -1.565 117.877 119.800 -0.596 0.000 2.451 219 Q HA 0.151 4.491 4.340 0.000 0.000 0.206 219 Q C 1.269 176.740 176.000 -0.882 0.000 0.947 219 Q CA 0.865 56.205 55.803 -0.771 0.000 0.937 219 Q CB 0.060 28.216 28.738 -0.970 0.000 1.025 219 Q HN 1.021 nan 8.270 nan 0.000 0.511 220 G N 0.187 108.584 108.800 -0.671 0.000 2.159 220 G HA2 -0.221 3.739 3.960 0.000 0.000 0.227 220 G HA3 -0.221 3.739 3.960 0.000 0.000 0.227 220 G C -0.286 174.230 174.900 -0.640 0.000 0.986 220 G CA -0.334 44.386 45.100 -0.634 0.000 0.651 220 G HN 0.205 nan 8.290 nan 0.000 0.523 221 F N 0.542 120.324 119.950 -0.280 0.000 2.399 221 F HA 0.645 5.172 4.527 0.000 0.000 0.334 221 F C 0.994 176.622 175.800 -0.288 0.000 1.097 221 F CA -1.273 56.567 58.000 -0.268 0.000 1.076 221 F CB 1.528 40.412 39.000 -0.192 0.000 1.162 221 F HN -0.042 nan 8.300 nan 0.000 0.495 222 V N 2.002 121.861 119.914 -0.091 0.000 2.655 222 V HA 0.139 4.259 4.120 0.000 0.000 0.300 222 V C 0.258 176.166 176.094 -0.311 0.000 1.044 222 V CA 0.005 62.217 62.300 -0.147 0.000 1.095 222 V CB 1.082 32.929 31.823 0.040 0.000 0.952 222 V HN 0.798 nan 8.190 nan 0.000 0.485 223 S N 4.191 119.714 115.700 -0.295 0.000 2.454 223 S HA 0.789 5.260 4.470 0.000 0.000 0.306 223 S C -0.385 173.951 174.600 -0.439 0.000 1.100 223 S CA -0.150 57.834 58.200 -0.360 0.000 1.087 223 S CB 1.262 64.357 63.200 -0.174 0.000 1.019 223 S HN 1.161 nan 8.310 nan 0.000 0.480 224 A N 4.085 126.538 122.820 -0.612 0.000 2.332 224 A HA 0.684 5.004 4.320 0.000 0.000 0.300 224 A C -0.347 177.127 177.584 -0.184 0.000 1.153 224 A CA -0.652 51.078 52.037 -0.512 0.000 0.764 224 A CB 1.200 19.651 19.000 -0.915 0.000 1.174 224 A HN 0.714 nan 8.150 nan 0.000 0.467 225 T N 5.600 120.120 114.554 -0.057 0.000 2.770 225 T HA 0.585 4.935 4.350 0.000 0.000 0.283 225 T C -2.816 171.935 174.700 0.086 0.000 0.988 225 T CA -1.159 60.971 62.100 0.051 0.000 0.957 225 T CB 1.463 70.314 68.868 -0.028 0.000 0.930 225 T HN 0.523 nan 8.240 nan 0.000 0.443 226 P HA 0.329 nan 4.420 nan 0.000 0.276 226 P C -0.815 176.455 177.300 -0.050 0.000 1.235 226 P CA -0.433 62.699 63.100 0.053 0.000 0.772 226 P CB 0.890 32.587 31.700 -0.004 0.000 0.871 227 L N 3.866 125.019 121.223 -0.116 0.000 2.331 227 L HA 0.568 4.908 4.340 0.000 0.000 0.275 227 L C 1.218 177.961 176.870 -0.212 0.000 1.022 227 L CA -1.030 53.706 54.840 -0.175 0.000 0.812 227 L CB 1.458 43.388 42.059 -0.214 0.000 1.257 227 L HN 0.372 nan 8.230 nan 0.000 0.435 228 R N 2.048 122.440 120.500 -0.181 0.000 2.668 228 R HA 0.521 4.862 4.340 0.000 0.000 0.279 228 R C 0.027 176.237 176.300 -0.151 0.000 0.976 228 R CA -0.882 55.130 56.100 -0.146 0.000 0.978 228 R CB 1.503 31.748 30.300 -0.093 0.000 1.133 228 R HN 0.584 nan 8.270 nan 0.000 0.484 229 L N -0.261 120.912 121.223 -0.083 0.000 2.298 229 L HA 0.077 4.417 4.340 0.000 0.000 0.209 229 L C 0.438 177.283 176.870 -0.041 0.000 1.084 229 L CA 0.354 55.162 54.840 -0.052 0.000 0.816 229 L CB 0.010 42.096 42.059 0.045 0.000 0.967 229 L HN 0.750 nan 8.230 nan 0.000 0.460 230 D N 1.025 121.411 120.400 -0.024 0.000 2.344 230 D HA 0.061 4.701 4.640 0.000 0.000 0.253 230 D C 0.769 177.062 176.300 -0.012 0.000 1.255 230 D CA 0.234 54.228 54.000 -0.008 0.000 0.894 230 D CB 1.054 41.855 40.800 0.002 0.000 1.067 230 D HN 0.092 nan 8.370 nan 0.000 0.492 231 L N 2.867 124.095 121.223 0.008 0.000 2.612 231 L HA 0.065 4.406 4.340 0.000 0.000 0.230 231 L C 0.865 177.770 176.870 0.059 0.000 1.140 231 L CA 0.084 54.950 54.840 0.043 0.000 0.896 231 L CB -0.226 41.895 42.059 0.103 0.000 1.065 231 L HN 0.224 nan 8.230 nan 0.000 0.447 232 T N 0.094 114.670 114.554 0.036 0.000 2.916 232 T HA -0.014 4.336 4.350 0.000 0.000 0.303 232 T C 0.157 174.876 174.700 0.032 0.000 1.025 232 T CA -0.100 62.020 62.100 0.033 0.000 1.142 232 T CB 1.066 69.947 68.868 0.022 0.000 0.947 232 T HN 0.015 nan 8.240 nan 0.000 0.544 233 D N 2.923 123.343 120.400 0.033 0.000 2.479 233 D HA 0.051 4.691 4.640 0.000 0.000 0.218 233 D C 1.401 177.712 176.300 0.019 0.000 1.131 233 D CA -0.733 53.285 54.000 0.029 0.000 0.916 233 D CB 0.557 41.376 40.800 0.032 0.000 1.022 233 D HN 0.563 nan 8.370 nan 0.000 0.515 234 E N 1.837 122.045 120.200 0.014 0.000 2.409 234 E HA -0.171 4.179 4.350 0.000 0.000 0.198 234 E C 1.109 177.714 176.600 0.007 0.000 1.024 234 E CA 0.805 57.210 56.400 0.009 0.000 0.861 234 E CB -0.886 28.818 29.700 0.006 0.000 0.788 234 E HN 0.444 nan 8.360 nan 0.000 0.521 235 T N -1.258 113.301 114.554 0.008 0.000 3.160 235 T HA 0.084 4.435 4.350 0.000 0.000 0.257 235 T C 1.303 176.007 174.700 0.006 0.000 1.147 235 T CA 0.011 62.114 62.100 0.006 0.000 1.064 235 T CB -0.080 68.791 68.868 0.006 0.000 0.949 235 T HN 0.042 nan 8.240 nan 0.000 0.526 236 R N -0.002 120.503 120.500 0.008 0.000 2.616 236 R HA 0.381 4.721 4.340 0.000 0.000 0.427 236 R C 1.056 177.360 176.300 0.007 0.000 1.030 236 R CA -0.137 55.967 56.100 0.007 0.000 1.133 236 R CB 0.055 30.361 30.300 0.009 0.000 1.444 236 R HN 0.385 nan 8.270 nan 0.000 0.578 237 L N 1.106 122.333 121.223 0.006 0.000 2.465 237 L HA -0.086 4.254 4.340 0.000 0.000 0.224 237 L C 0.670 177.543 176.870 0.004 0.000 1.145 237 L CA 1.432 56.275 54.840 0.006 0.000 0.834 237 L CB 0.000 42.063 42.059 0.006 0.000 0.944 237 L HN 0.174 nan 8.230 nan 0.000 0.451 238 Q N -0.473 119.329 119.800 0.003 0.000 3.825 238 Q HA 0.337 4.678 4.340 0.000 0.000 0.218 238 Q C -2.565 173.436 176.000 0.002 0.000 0.882 238 Q CA -1.385 54.419 55.803 0.002 0.000 0.766 238 Q CB 0.148 28.887 28.738 0.002 0.000 1.497 238 Q HN -0.017 nan 8.270 nan 0.000 0.428 239 P HA 0.026 nan 4.420 nan 0.000 0.268 239 P C -0.522 176.778 177.300 0.001 0.000 1.208 239 P CA 0.124 63.225 63.100 0.002 0.000 0.777 239 P CB 0.971 32.672 31.700 0.002 0.000 0.875 240 T N 3.035 117.589 114.554 0.000 0.000 2.875 240 T HA 0.307 4.657 4.350 0.000 0.000 0.307 240 T C 0.512 175.212 174.700 -0.001 0.000 1.013 240 T CA -0.175 61.925 62.100 -0.000 0.000 0.970 240 T CB -0.341 68.526 68.868 -0.000 0.000 0.986 240 T HN 0.146 nan 8.240 nan 0.000 0.536 241 L N 0.000 121.223 121.223 -0.001 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 241 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502