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 3bcz_1_C DATA FIRST_RESID 6 DATA SEQUENCE VCREASHAGS WYTASGPQLN AQLEGWLSQV QSTKRPARAI IAPHAGYTYC DATA SEQUENCE GSCAAHAYKQ VDPSITRRIF ILGPSHHVPL SRCALSSVDI YRTPLYDLRI DATA SEQUENCE DQKIYGELWK TGXFERXSLQ TDEDEHSIEX HLPYTAKAXE SHKDEFTIIP DATA SEQUENCE VLVGALSESK EQEFGKLFSK YLADPSNLFV VSSDFCHWGQ RFRYSYYDES DATA SEQUENCE QGEIYRSIEH LDKXGXSIIE QLDPVSFSNY LKKYHNTICG RHPIGVLLNA DATA SEQUENCE ITELQKNGXN XSFSFLNYAQ SSQCRNWQDS SVSYAAGALT VH 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.099 176.094 0.008 0.000 1.182 6 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 6 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 7 C N 1.665 120.970 119.300 0.009 0.000 2.435 7 C HA 0.711 5.169 4.460 -0.004 0.000 0.333 7 C C 0.237 175.229 174.990 0.004 0.000 1.202 7 C CA -0.335 58.693 59.018 0.018 0.000 1.830 7 C CB 1.189 28.933 27.740 0.007 0.000 2.326 7 C HN 0.637 nan 8.230 nan 0.000 0.507 8 R N 2.518 123.017 120.500 -0.003 0.000 2.207 8 R HA 0.206 4.544 4.340 -0.004 0.000 0.334 8 R C -0.111 176.122 176.300 -0.111 0.000 1.013 8 R CA -0.170 55.865 56.100 -0.108 0.000 0.858 8 R CB 0.447 30.549 30.300 -0.330 0.000 1.094 8 R HN 0.722 nan 8.270 nan 0.000 0.457 9 E N 2.373 122.522 120.200 -0.085 0.000 2.404 9 E HA 0.006 4.354 4.350 -0.004 0.000 0.261 9 E C -0.287 176.269 176.600 -0.072 0.000 1.074 9 E CA 0.060 56.421 56.400 -0.065 0.000 0.917 9 E CB 0.833 30.499 29.700 -0.058 0.000 0.965 9 E HN 0.645 nan 8.360 nan 0.000 0.433 10 A N 2.127 124.931 122.820 -0.027 0.000 2.981 10 A HA 0.071 4.388 4.320 -0.004 0.000 0.280 10 A C 1.278 178.848 177.584 -0.023 0.000 1.743 10 A CA 0.087 52.142 52.037 0.030 0.000 1.430 10 A CB -0.742 18.324 19.000 0.110 0.000 1.085 10 A HN 0.509 nan 8.150 nan 0.000 0.597 11 S N 0.460 116.119 115.700 -0.070 0.000 2.481 11 S HA -0.096 4.371 4.470 -0.004 0.000 0.231 11 S C 1.050 175.414 174.600 -0.394 0.000 0.996 11 S CA 1.095 59.163 58.200 -0.219 0.000 0.942 11 S CB -0.393 62.647 63.200 -0.266 0.000 0.768 11 S HN 0.788 nan 8.310 nan 0.000 0.520 12 H N 0.858 119.855 119.070 -0.122 0.000 2.594 12 H HA 0.516 5.069 4.556 -0.004 0.000 0.279 12 H C 0.791 175.885 175.328 -0.389 0.000 1.042 12 H CA 0.116 56.070 56.048 -0.157 0.000 1.177 12 H CB 0.104 29.663 29.762 -0.338 0.000 1.524 12 H HN 0.487 nan 8.280 nan 0.000 0.537 13 A N 0.689 123.210 122.820 -0.498 0.000 2.511 13 A HA 0.410 4.728 4.320 -0.004 0.000 0.242 13 A C 1.508 178.864 177.584 -0.380 0.000 1.069 13 A CA 0.968 52.524 52.037 -0.801 0.000 0.763 13 A CB -0.105 18.670 19.000 -0.375 0.000 1.001 13 A HN 0.575 nan 8.150 nan 0.000 0.498 14 G N 0.995 109.592 108.800 -0.338 0.000 2.490 14 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.214 14 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.214 14 G C 1.498 176.341 174.900 -0.096 0.000 1.151 14 G CA 1.047 46.056 45.100 -0.150 0.000 0.684 14 G HN 1.911 nan 8.290 nan 0.000 0.518 15 S N -1.094 114.574 115.700 -0.053 0.000 2.452 15 S HA 0.189 4.657 4.470 -0.004 0.000 0.225 15 S C 1.782 176.390 174.600 0.013 0.000 1.057 15 S CA 1.322 59.533 58.200 0.018 0.000 0.949 15 S CB -0.303 62.972 63.200 0.125 0.000 0.836 15 S HN 0.546 nan 8.310 nan 0.000 0.518 16 W N 2.244 123.478 121.300 -0.111 0.000 2.640 16 W HA 0.382 5.040 4.660 -0.005 0.000 0.268 16 W C 0.396 176.922 176.519 0.012 0.000 1.263 16 W CA -0.312 57.030 57.345 -0.006 0.000 1.344 16 W CB 0.005 29.500 29.460 0.059 0.000 1.093 16 W HN 0.496 nan 8.180 nan 0.000 0.603 17 Y N -4.352 115.989 120.300 0.068 0.000 2.638 17 Y HA 0.605 5.153 4.550 -0.004 0.000 0.335 17 Y C -0.066 175.859 175.900 0.041 0.000 1.155 17 Y CA -2.333 55.745 58.100 -0.037 0.000 1.046 17 Y CB 0.039 38.281 38.460 -0.364 0.000 1.303 17 Y HN -0.446 nan 8.280 nan 0.000 0.460 18 T N 1.554 116.247 114.554 0.232 0.000 2.902 18 T HA 0.366 4.713 4.350 -0.004 0.000 0.301 18 T C 1.093 175.846 174.700 0.088 0.000 1.012 18 T CA 0.543 62.711 62.100 0.113 0.000 1.151 18 T CB 1.156 70.092 68.868 0.115 0.000 0.946 18 T HN 0.892 nan 8.240 nan 0.000 0.542 19 A N 3.088 125.906 122.820 -0.004 0.000 2.072 19 A HA 0.173 4.490 4.320 -0.004 0.000 0.216 19 A C 1.621 179.219 177.584 0.025 0.000 1.156 19 A CA 0.101 52.129 52.037 -0.014 0.000 0.701 19 A CB -0.003 18.964 19.000 -0.055 0.000 0.816 19 A HN 0.660 nan 8.150 nan 0.000 0.458 20 S N 0.447 116.161 115.700 0.023 0.000 2.466 20 S HA 0.346 4.814 4.470 -0.004 0.000 0.286 20 S C 1.532 176.153 174.600 0.034 0.000 1.221 20 S CA 0.083 58.295 58.200 0.021 0.000 1.091 20 S CB 0.419 63.623 63.200 0.008 0.000 0.956 20 S HN 0.521 nan 8.310 nan 0.000 0.501 21 G N 7.220 116.042 108.800 0.036 0.000 2.553 21 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.218 21 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.218 21 G C -0.980 173.930 174.900 0.017 0.000 1.195 21 G CA 1.005 46.127 45.100 0.037 0.000 0.779 21 G HN 0.624 nan 8.290 nan 0.000 0.577 22 P HA -0.106 nan 4.420 nan 0.000 0.215 22 P C 1.939 179.223 177.300 -0.028 0.000 1.157 22 P CA 1.561 64.655 63.100 -0.010 0.000 0.874 22 P CB -0.101 31.593 31.700 -0.010 0.000 0.790 23 Q N -1.380 118.406 119.800 -0.023 0.000 2.119 23 Q HA -0.128 4.210 4.340 -0.004 0.000 0.201 23 Q C 2.097 178.062 176.000 -0.059 0.000 0.972 23 Q CA 0.861 56.639 55.803 -0.042 0.000 0.847 23 Q CB -0.756 27.966 28.738 -0.026 0.000 0.903 23 Q HN 0.140 nan 8.270 nan 0.000 0.433 24 L N 1.171 122.384 121.223 -0.016 0.000 1.994 24 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 24 L C 1.897 178.715 176.870 -0.087 0.000 1.071 24 L CA 2.009 56.846 54.840 -0.004 0.000 0.745 24 L CB -0.804 41.307 42.059 0.087 0.000 0.892 24 L HN 0.166 nan 8.230 nan 0.000 0.431 25 N N -0.174 118.487 118.700 -0.065 0.000 2.049 25 N HA -0.275 4.462 4.740 -0.004 0.000 0.198 25 N C 1.787 177.218 175.510 -0.133 0.000 1.030 25 N CA 2.257 55.258 53.050 -0.083 0.000 0.870 25 N CB -0.424 38.040 38.487 -0.037 0.000 1.045 25 N HN 0.540 nan 8.380 nan 0.000 0.434 26 A N -0.092 122.646 122.820 -0.137 0.000 1.902 26 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 26 A C 2.167 179.571 177.584 -0.299 0.000 1.181 26 A CA 1.583 53.516 52.037 -0.173 0.000 0.623 26 A CB -0.679 18.239 19.000 -0.138 0.000 0.818 26 A HN 0.534 nan 8.150 nan 0.000 0.443 27 Q N -0.591 118.968 119.800 -0.400 0.000 2.079 27 Q HA -0.067 4.270 4.340 -0.004 0.000 0.200 27 Q C 2.111 177.553 176.000 -0.930 0.000 0.974 27 Q CA 1.364 56.685 55.803 -0.803 0.000 0.840 27 Q CB -0.279 27.963 28.738 -0.826 0.000 0.898 27 Q HN 0.696 nan 8.270 nan 0.000 0.430 28 L N 0.290 121.204 121.223 -0.514 0.000 2.046 28 L HA -0.200 4.137 4.340 -0.004 0.000 0.208 28 L C 2.359 179.128 176.870 -0.167 0.000 1.077 28 L CA 1.151 55.792 54.840 -0.331 0.000 0.747 28 L CB -0.397 41.422 42.059 -0.399 0.000 0.896 28 L HN 0.262 nan 8.230 nan 0.000 0.432 29 E N 0.263 120.356 120.200 -0.177 0.000 2.049 29 E HA -0.238 4.110 4.350 -0.004 0.000 0.198 29 E C 2.163 178.699 176.600 -0.107 0.000 1.007 29 E CA 1.541 57.877 56.400 -0.107 0.000 0.809 29 E CB -0.276 29.359 29.700 -0.108 0.000 0.749 29 E HN 0.479 nan 8.360 nan 0.000 0.450 30 G N 0.121 108.787 108.800 -0.223 0.000 2.418 30 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.217 30 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.217 30 G C 1.019 175.884 174.900 -0.058 0.000 1.158 30 G CA 0.800 45.780 45.100 -0.200 0.000 0.771 30 G HN 0.282 nan 8.290 nan 0.000 0.545 31 W N 0.651 121.949 121.300 -0.003 0.000 2.381 31 W HA 0.161 4.818 4.660 -0.004 0.000 0.301 31 W C 2.500 179.025 176.519 0.011 0.000 1.205 31 W CA 0.126 57.484 57.345 0.021 0.000 1.285 31 W CB -1.151 28.345 29.460 0.060 0.000 1.133 31 W HN 0.165 nan 8.180 nan 0.000 0.521 32 L N 0.959 122.322 121.223 0.233 0.000 2.083 32 L HA -0.245 4.093 4.340 -0.004 0.000 0.209 32 L C 2.703 179.604 176.870 0.052 0.000 1.083 32 L CA 1.929 56.847 54.840 0.130 0.000 0.752 32 L CB -1.031 41.104 42.059 0.126 0.000 0.899 32 L HN -0.040 nan 8.230 nan 0.000 0.433 33 S N -0.971 114.754 115.700 0.041 0.000 2.419 33 S HA -0.246 4.221 4.470 -0.004 0.000 0.233 33 S C 1.831 176.440 174.600 0.015 0.000 1.016 33 S CA 0.934 59.144 58.200 0.017 0.000 0.974 33 S CB -0.355 62.847 63.200 0.004 0.000 0.786 33 S HN 0.487 nan 8.310 nan 0.000 0.492 34 Q N 0.588 120.406 119.800 0.030 0.000 2.297 34 Q HA 0.133 4.471 4.340 -0.004 0.000 0.204 34 Q C -0.098 175.875 176.000 -0.045 0.000 0.962 34 Q CA 0.556 56.372 55.803 0.022 0.000 0.879 34 Q CB -0.030 28.754 28.738 0.078 0.000 0.947 34 Q HN 0.449 nan 8.270 nan 0.000 0.462 35 V N 1.339 121.184 119.914 -0.115 0.000 2.439 35 V HA 0.130 4.248 4.120 -0.004 0.000 0.282 35 V C -0.161 175.886 176.094 -0.079 0.000 1.039 35 V CA -0.664 61.515 62.300 -0.202 0.000 0.913 35 V CB 1.469 33.082 31.823 -0.349 0.000 0.983 35 V HN 0.082 nan 8.190 nan 0.000 0.460 36 Q N 2.544 122.316 119.800 -0.046 0.000 2.267 36 Q HA 0.306 4.643 4.340 -0.004 0.000 0.255 36 Q C 0.037 176.026 176.000 -0.017 0.000 0.923 36 Q CA 0.216 56.009 55.803 -0.016 0.000 0.925 36 Q CB 1.251 29.991 28.738 0.003 0.000 1.195 36 Q HN 0.838 nan 8.270 nan 0.000 0.417 37 S N 2.313 118.006 115.700 -0.013 0.000 2.509 37 S HA 0.077 4.545 4.470 -0.004 0.000 0.287 37 S C 0.602 175.196 174.600 -0.010 0.000 1.248 37 S CA 0.563 58.755 58.200 -0.013 0.000 1.089 37 S CB 0.159 63.355 63.200 -0.007 0.000 0.900 37 S HN 0.825 nan 8.310 nan 0.000 0.496 38 T N -0.131 114.414 114.554 -0.016 0.000 2.966 38 T HA 0.261 4.608 4.350 -0.004 0.000 0.254 38 T C 0.654 175.341 174.700 -0.022 0.000 0.961 38 T CA -0.380 61.713 62.100 -0.012 0.000 0.915 38 T CB 0.198 69.062 68.868 -0.005 0.000 1.186 38 T HN 0.385 nan 8.240 nan 0.000 0.505 39 K N 1.272 121.645 120.400 -0.045 0.000 2.592 39 K HA 0.360 4.677 4.320 -0.004 0.000 0.203 39 K C -0.001 176.551 176.600 -0.080 0.000 1.070 39 K CA -0.265 55.980 56.287 -0.069 0.000 1.062 39 K CB 1.174 33.599 32.500 -0.124 0.000 0.814 39 K HN 0.323 nan 8.250 nan 0.000 0.502 40 R N 2.280 122.748 120.500 -0.053 0.000 2.594 40 R HA 0.142 4.479 4.340 -0.004 0.000 0.272 40 R C -2.130 174.139 176.300 -0.052 0.000 1.074 40 R CA -1.206 54.864 56.100 -0.050 0.000 1.105 40 R CB 0.001 30.285 30.300 -0.026 0.000 1.008 40 R HN -0.034 nan 8.270 nan 0.000 0.472 41 P HA 0.186 nan 4.420 nan 0.000 0.293 41 P C -1.160 176.090 177.300 -0.083 0.000 1.300 41 P CA -0.554 62.513 63.100 -0.056 0.000 0.792 41 P CB 1.483 33.161 31.700 -0.037 0.000 0.925 42 A N 3.355 126.122 122.820 -0.089 0.000 2.524 42 A HA 0.092 4.410 4.320 -0.004 0.000 0.250 42 A C 1.376 178.918 177.584 -0.069 0.000 1.078 42 A CA -0.109 51.860 52.037 -0.113 0.000 0.761 42 A CB -0.001 18.913 19.000 -0.143 0.000 1.012 42 A HN 0.496 nan 8.150 nan 0.000 0.500 43 R N 1.408 121.869 120.500 -0.064 0.000 2.173 43 R HA 0.367 4.704 4.340 -0.004 0.000 0.208 43 R C 0.380 176.707 176.300 0.046 0.000 1.035 43 R CA 1.450 57.547 56.100 -0.005 0.000 1.004 43 R CB 0.033 30.319 30.300 -0.023 0.000 0.917 43 R HN 0.962 nan 8.270 nan 0.000 0.462 44 A N 0.008 122.833 122.820 0.009 0.000 2.594 44 A HA 0.629 4.946 4.320 -0.004 0.000 0.295 44 A C -1.144 176.431 177.584 -0.014 0.000 1.071 44 A CA -0.841 51.229 52.037 0.056 0.000 0.685 44 A CB 1.030 20.082 19.000 0.086 0.000 1.285 44 A HN 0.259 nan 8.150 nan 0.000 0.405 45 I N -1.542 119.014 120.570 -0.024 0.000 2.934 45 I HA 0.793 4.961 4.170 -0.004 0.000 0.306 45 I C -1.242 174.892 176.117 0.028 0.000 1.110 45 I CA -1.139 60.111 61.300 -0.083 0.000 1.019 45 I CB 2.144 39.975 38.000 -0.282 0.000 1.227 45 I HN 0.492 nan 8.210 nan 0.000 0.434 46 I N 3.236 123.877 120.570 0.117 0.000 2.433 46 I HA 0.817 4.984 4.170 -0.004 0.000 0.292 46 I C -0.104 176.117 176.117 0.173 0.000 1.001 46 I CA -0.470 60.945 61.300 0.191 0.000 1.119 46 I CB 1.787 40.005 38.000 0.363 0.000 1.289 46 I HN 0.890 nan 8.210 nan 0.000 0.438 47 A N 7.978 130.912 122.820 0.190 0.000 2.606 47 A HA 0.867 5.184 4.320 -0.004 0.000 0.293 47 A C -2.902 174.943 177.584 0.434 0.000 1.082 47 A CA -1.416 50.785 52.037 0.272 0.000 0.685 47 A CB 1.863 20.982 19.000 0.199 0.000 1.284 47 A HN 0.365 nan 8.150 nan 0.000 0.408 48 P HA 0.222 nan 4.420 nan 0.000 0.272 48 P C -0.515 176.949 177.300 0.273 0.000 1.240 48 P CA 0.267 63.524 63.100 0.261 0.000 0.791 48 P CB 0.218 31.988 31.700 0.116 0.000 0.978 49 H N -1.026 118.240 119.070 0.326 0.000 2.575 49 H HA 0.592 5.145 4.556 -0.004 0.000 0.256 49 H C -0.159 175.402 175.328 0.389 0.000 1.162 49 H CA -0.747 55.453 56.048 0.253 0.000 0.969 49 H CB -0.098 29.817 29.762 0.254 0.000 1.796 49 H HN 0.332 nan 8.280 nan 0.000 0.607 50 A N 0.966 123.970 122.820 0.306 0.000 2.240 50 A HA 0.582 4.900 4.320 -0.004 0.000 0.292 50 A C 0.953 178.796 177.584 0.431 0.000 1.121 50 A CA -0.016 52.255 52.037 0.390 0.000 0.851 50 A CB -0.061 19.026 19.000 0.146 0.000 1.167 50 A HN 0.483 nan 8.150 nan 0.000 0.503 51 G N -1.550 107.502 108.800 0.420 0.000 2.491 51 G HA2 0.279 4.236 3.960 -0.004 0.000 0.238 51 G HA3 0.279 4.236 3.960 -0.004 0.000 0.238 51 G C 0.413 175.547 174.900 0.389 0.000 1.277 51 G CA -0.047 45.300 45.100 0.412 0.000 0.851 51 G HN 0.694 nan 8.290 nan 0.000 0.573 52 Y N 0.462 120.886 120.300 0.208 0.000 2.256 52 Y HA -0.269 4.278 4.550 -0.004 0.000 0.288 52 Y C 3.242 179.099 175.900 -0.073 0.000 1.155 52 Y CA 1.165 59.308 58.100 0.072 0.000 1.203 52 Y CB -0.058 38.577 38.460 0.291 0.000 0.980 52 Y HN 0.697 nan 8.280 nan 0.000 0.530 53 T N -2.419 112.188 114.554 0.088 0.000 2.881 53 T HA -0.237 4.110 4.350 -0.004 0.000 0.270 53 T C 1.223 175.782 174.700 -0.234 0.000 1.068 53 T CA 1.409 63.446 62.100 -0.105 0.000 1.131 53 T CB -0.763 67.940 68.868 -0.275 0.000 0.871 53 T HN 0.394 nan 8.240 nan 0.000 0.479 54 Y N 1.006 121.277 120.300 -0.048 0.000 2.301 54 Y HA 0.189 4.736 4.550 -0.005 0.000 0.295 54 Y C 2.931 178.639 175.900 -0.321 0.000 1.119 54 Y CA 0.532 58.572 58.100 -0.100 0.000 1.162 54 Y CB -0.110 38.324 38.460 -0.045 0.000 1.046 54 Y HN 0.599 nan 8.280 nan 0.000 0.538 55 C N -2.415 116.702 119.300 -0.305 0.000 3.642 55 C HA 0.602 5.059 4.460 -0.004 0.000 0.305 55 C C 2.340 177.055 174.990 -0.458 0.000 1.492 55 C CA -0.259 58.446 59.018 -0.521 0.000 1.809 55 C CB -0.542 26.660 27.740 -0.896 0.000 2.639 55 C HN 0.518 nan 8.230 nan 0.000 0.672 56 G N 2.819 111.210 108.800 -0.683 0.000 2.529 56 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.219 56 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.219 56 G C 1.842 176.032 174.900 -1.182 0.000 1.177 56 G CA 2.032 46.346 45.100 -1.311 0.000 0.773 56 G HN 0.888 nan 8.290 nan 0.000 0.573 57 S N -0.819 114.112 115.700 -1.283 0.000 2.423 57 S HA -0.152 4.316 4.470 -0.004 0.000 0.231 57 S C 2.362 176.896 174.600 -0.109 0.000 1.014 57 S CA 1.351 59.190 58.200 -0.602 0.000 0.965 57 S CB -0.839 62.149 63.200 -0.354 0.000 0.785 57 S HN 0.476 nan 8.310 nan 0.000 0.495 58 C N 1.958 121.164 119.300 -0.156 0.000 2.489 58 C HA 0.334 4.792 4.460 -0.004 0.000 0.279 58 C C 3.161 178.167 174.990 0.026 0.000 1.266 58 C CA 0.734 59.741 59.018 -0.019 0.000 1.707 58 C CB -1.593 26.111 27.740 -0.059 0.000 2.059 58 C HN 0.683 nan 8.230 nan 0.000 0.481 59 A N 0.432 123.196 122.820 -0.094 0.000 2.024 59 A HA 0.046 4.364 4.320 -0.004 0.000 0.220 59 A C 2.393 179.867 177.584 -0.184 0.000 1.164 59 A CA 2.162 54.124 52.037 -0.126 0.000 0.643 59 A CB -1.009 17.845 19.000 -0.243 0.000 0.806 59 A HN 0.915 nan 8.150 nan 0.000 0.451 60 A N -1.267 121.470 122.820 -0.137 0.000 2.019 60 A HA -0.174 4.143 4.320 -0.004 0.000 0.219 60 A C 1.895 179.476 177.584 -0.006 0.000 1.164 60 A CA 1.324 53.352 52.037 -0.016 0.000 0.644 60 A CB -0.920 18.193 19.000 0.189 0.000 0.805 60 A HN 0.725 nan 8.150 nan 0.000 0.449 61 H N -0.817 118.242 119.070 -0.017 0.000 2.456 61 H HA -0.021 4.532 4.556 -0.004 0.000 0.296 61 H C 2.386 177.673 175.328 -0.068 0.000 1.079 61 H CA 1.204 57.240 56.048 -0.019 0.000 1.322 61 H CB 0.062 29.820 29.762 -0.008 0.000 1.388 61 H HN 0.592 nan 8.280 nan 0.000 0.538 62 A N 0.430 123.246 122.820 -0.007 0.000 1.871 62 A HA -0.081 4.236 4.320 -0.004 0.000 0.211 62 A C 1.902 179.342 177.584 -0.240 0.000 1.207 62 A CA 0.438 52.373 52.037 -0.172 0.000 0.620 62 A CB -0.796 18.054 19.000 -0.250 0.000 0.860 62 A HN 0.233 nan 8.150 nan 0.000 0.450 63 Y N 0.302 120.522 120.300 -0.133 0.000 2.256 63 Y HA -0.178 4.369 4.550 -0.004 0.000 0.288 63 Y C 2.262 178.145 175.900 -0.028 0.000 1.155 63 Y CA 1.855 59.905 58.100 -0.084 0.000 1.203 63 Y CB -0.129 38.262 38.460 -0.115 0.000 0.980 63 Y HN 0.270 nan 8.280 nan 0.000 0.530 64 K N 0.235 120.689 120.400 0.090 0.000 2.442 64 K HA -0.129 4.188 4.320 -0.004 0.000 0.198 64 K C 1.332 177.935 176.600 0.005 0.000 1.044 64 K CA 1.003 57.318 56.287 0.047 0.000 0.948 64 K CB 0.021 32.522 32.500 0.001 0.000 0.762 64 K HN 0.203 nan 8.250 nan 0.000 0.472 65 Q N -0.337 119.443 119.800 -0.033 0.000 2.392 65 Q HA 0.116 4.454 4.340 -0.004 0.000 0.203 65 Q C -0.184 175.782 176.000 -0.057 0.000 0.917 65 Q CA 0.103 55.868 55.803 -0.064 0.000 0.939 65 Q CB 0.378 29.045 28.738 -0.118 0.000 1.063 65 Q HN 0.037 nan 8.270 nan 0.000 0.516 66 V N 2.957 122.853 119.914 -0.030 0.000 2.508 66 V HA 0.038 4.155 4.120 -0.004 0.000 0.281 66 V C 0.199 176.295 176.094 0.004 0.000 1.041 66 V CA -0.346 61.945 62.300 -0.015 0.000 1.016 66 V CB 0.997 32.837 31.823 0.028 0.000 0.984 66 V HN 0.050 nan 8.190 nan 0.000 0.478 67 D N 7.257 127.654 120.400 -0.005 0.000 2.396 67 D HA 0.298 4.935 4.640 -0.004 0.000 0.225 67 D C -1.698 174.612 176.300 0.017 0.000 1.121 67 D CA -2.092 51.913 54.000 0.008 0.000 0.853 67 D CB 2.095 42.895 40.800 0.000 0.000 1.043 67 D HN 0.229 nan 8.370 nan 0.000 0.500 68 P HA -0.048 nan 4.420 nan 0.000 0.222 68 P C 1.121 178.481 177.300 0.099 0.000 1.147 68 P CA 0.598 63.740 63.100 0.070 0.000 0.790 68 P CB 0.418 32.182 31.700 0.108 0.000 0.780 69 S N -1.561 114.185 115.700 0.076 0.000 2.481 69 S HA 0.063 4.530 4.470 -0.004 0.000 0.231 69 S C 1.615 176.209 174.600 -0.011 0.000 0.996 69 S CA 0.704 58.939 58.200 0.059 0.000 0.942 69 S CB -0.521 62.716 63.200 0.062 0.000 0.768 69 S HN 0.151 nan 8.310 nan 0.000 0.520 70 I N -0.444 120.121 120.570 -0.009 0.000 3.443 70 I HA 0.047 4.214 4.170 -0.004 0.000 0.277 70 I C 0.340 176.448 176.117 -0.016 0.000 1.169 70 I CA 0.443 61.734 61.300 -0.014 0.000 1.419 70 I CB -0.005 37.993 38.000 -0.004 0.000 1.331 70 I HN 0.027 nan 8.210 nan 0.000 0.458 71 T N 2.545 117.092 114.554 -0.012 0.000 2.901 71 T HA 0.190 4.537 4.350 -0.004 0.000 0.301 71 T C 0.945 175.642 174.700 -0.005 0.000 1.012 71 T CA 0.010 62.109 62.100 -0.003 0.000 1.135 71 T CB 1.317 70.174 68.868 -0.019 0.000 0.936 71 T HN 0.129 nan 8.240 nan 0.000 0.539 72 R N 1.659 122.183 120.500 0.039 0.000 2.507 72 R HA 0.219 4.557 4.340 -0.004 0.000 0.230 72 R C 0.162 176.551 176.300 0.148 0.000 0.897 72 R CA 0.267 56.419 56.100 0.087 0.000 1.006 72 R CB 0.673 31.013 30.300 0.066 0.000 1.341 72 R HN 0.516 nan 8.270 nan 0.000 0.604 73 R N 0.559 121.129 120.500 0.117 0.000 2.532 73 R HA 0.536 4.874 4.340 -0.004 0.000 0.297 73 R C -0.712 175.630 176.300 0.071 0.000 0.984 73 R CA -0.469 55.686 56.100 0.092 0.000 0.884 73 R CB 2.305 32.652 30.300 0.078 0.000 1.182 73 R HN -0.104 nan 8.270 nan 0.000 0.442 74 I N 3.820 124.387 120.570 -0.004 0.000 2.390 74 I HA 0.289 4.457 4.170 -0.004 0.000 0.283 74 I C -0.637 175.369 176.117 -0.184 0.000 1.016 74 I CA -0.681 60.606 61.300 -0.021 0.000 1.151 74 I CB 0.805 38.816 38.000 0.018 0.000 1.293 74 I HN 0.352 nan 8.210 nan 0.000 0.458 75 F N 6.770 126.473 119.950 -0.412 0.000 2.467 75 F HA 0.372 4.897 4.527 -0.004 0.000 0.362 75 F C 0.466 176.055 175.800 -0.352 0.000 1.090 75 F CA -0.200 57.462 58.000 -0.562 0.000 1.202 75 F CB 0.544 38.709 39.000 -1.392 0.000 1.113 75 F HN 0.233 nan 8.300 nan 0.000 0.541 76 I N 5.471 125.996 120.570 -0.074 0.000 2.420 76 I HA 0.250 4.418 4.170 -0.004 0.000 0.282 76 I C -0.960 175.166 176.117 0.014 0.000 1.019 76 I CA -0.363 60.932 61.300 -0.009 0.000 1.130 76 I CB 0.989 39.027 38.000 0.063 0.000 1.262 76 I HN 0.317 nan 8.210 nan 0.000 0.454 77 L N 6.176 127.402 121.223 0.004 0.000 2.262 77 L HA 0.674 5.011 4.340 -0.004 0.000 0.288 77 L C 0.441 177.331 176.870 0.033 0.000 1.035 77 L CA -0.413 54.436 54.840 0.016 0.000 0.820 77 L CB 1.183 43.238 42.059 -0.006 0.000 1.204 77 L HN 0.650 nan 8.230 nan 0.000 0.424 78 G N 3.835 112.658 108.800 0.038 0.000 2.542 78 G HA2 0.671 4.628 3.960 -0.004 0.000 0.311 78 G HA3 0.671 4.628 3.960 -0.004 0.000 0.311 78 G C -2.926 171.949 174.900 -0.041 0.000 1.298 78 G CA -1.215 43.898 45.100 0.022 0.000 0.973 78 G HN 0.249 nan 8.290 nan 0.000 0.487 79 P HA 0.180 nan 4.420 nan 0.000 0.274 79 P C 0.180 177.300 177.300 -0.300 0.000 1.231 79 P CA -0.200 62.794 63.100 -0.178 0.000 0.790 79 P CB 1.268 32.843 31.700 -0.209 0.000 0.951 80 S N 1.179 116.726 115.700 -0.256 0.000 2.513 80 S HA 0.231 4.698 4.470 -0.004 0.000 0.276 80 S C 0.497 174.860 174.600 -0.395 0.000 1.254 80 S CA -0.277 57.785 58.200 -0.230 0.000 1.053 80 S CB 0.213 63.348 63.200 -0.109 0.000 0.958 80 S HN 0.431 nan 8.310 nan 0.000 0.491 81 H N 0.455 119.334 119.070 -0.319 0.000 2.582 81 H HA 0.205 4.759 4.556 -0.005 0.000 0.269 81 H C 1.288 176.402 175.328 -0.357 0.000 0.962 81 H CA 0.896 56.706 56.048 -0.398 0.000 1.230 81 H CB 0.234 29.660 29.762 -0.559 0.000 1.445 81 H HN 0.713 nan 8.280 nan 0.000 0.528 82 H N -0.737 118.409 119.070 0.126 0.000 2.426 82 H HA 0.185 4.739 4.556 -0.004 0.000 0.286 82 H C 0.659 176.025 175.328 0.062 0.000 0.990 82 H CA 0.751 56.862 56.048 0.104 0.000 1.237 82 H CB -0.026 29.801 29.762 0.108 0.000 1.466 82 H HN 0.118 nan 8.280 nan 0.000 0.525 83 V N 2.063 122.069 119.914 0.154 0.000 2.686 83 V HA 0.370 4.487 4.120 -0.004 0.000 0.295 83 V C -2.185 173.936 176.094 0.045 0.000 1.057 83 V CA -1.910 60.447 62.300 0.094 0.000 1.012 83 V CB 1.279 33.154 31.823 0.087 0.000 1.006 83 V HN 0.042 nan 8.190 nan 0.000 0.477 84 P HA 0.452 nan 4.420 nan 0.000 0.281 84 P C -1.125 176.179 177.300 0.006 0.000 1.286 84 P CA -0.125 62.983 63.100 0.014 0.000 0.772 84 P CB 1.297 33.008 31.700 0.019 0.000 0.862 85 L N 3.545 124.756 121.223 -0.019 0.000 2.439 85 L HA 0.347 4.685 4.340 -0.004 0.000 0.270 85 L C 0.794 177.630 176.870 -0.057 0.000 0.972 85 L CA 0.019 54.845 54.840 -0.024 0.000 0.836 85 L CB 1.848 43.892 42.059 -0.025 0.000 1.255 85 L HN 0.384 nan 8.230 nan 0.000 0.404 86 S N 3.594 119.270 115.700 -0.040 0.000 2.540 86 S HA 0.422 4.889 4.470 -0.004 0.000 0.218 86 S C 0.782 175.359 174.600 -0.038 0.000 0.977 86 S CA -0.403 57.766 58.200 -0.051 0.000 0.918 86 S CB 0.198 63.381 63.200 -0.028 0.000 0.806 86 S HN 0.704 nan 8.310 nan 0.000 0.496 87 R N -0.782 119.698 120.500 -0.033 0.000 3.460 87 R HA 0.681 5.018 4.340 -0.004 0.000 0.219 87 R C -0.920 175.285 176.300 -0.158 0.000 1.633 87 R CA -0.759 55.337 56.100 -0.007 0.000 0.940 87 R CB 0.098 30.428 30.300 0.049 0.000 1.845 87 R HN 0.180 nan 8.270 nan 0.000 0.528 88 C N 0.390 119.549 119.300 -0.234 0.000 2.667 88 C HA 0.895 5.353 4.460 -0.004 0.000 0.323 88 C C -0.366 174.687 174.990 0.105 0.000 1.214 88 C CA -0.392 58.494 59.018 -0.220 0.000 1.721 88 C CB 1.597 29.006 27.740 -0.551 0.000 2.275 88 C HN 0.788 nan 8.230 nan 0.000 0.491 89 A N 1.560 124.514 122.820 0.223 0.000 2.454 89 A HA 0.908 5.226 4.320 -0.004 0.000 0.302 89 A C -1.385 176.367 177.584 0.280 0.000 1.079 89 A CA -0.399 51.811 52.037 0.289 0.000 0.731 89 A CB 0.812 19.923 19.000 0.184 0.000 1.299 89 A HN 0.823 nan 8.150 nan 0.000 0.413 90 L N 0.908 122.260 121.223 0.214 0.000 2.334 90 L HA 0.553 4.890 4.340 -0.004 0.000 0.273 90 L C 0.903 177.859 176.870 0.143 0.000 1.013 90 L CA -0.783 54.070 54.840 0.023 0.000 0.816 90 L CB 1.942 43.733 42.059 -0.448 0.000 1.278 90 L HN 0.764 nan 8.230 nan 0.000 0.431 91 S N 0.183 116.069 115.700 0.310 0.000 2.576 91 S HA 0.037 4.504 4.470 -0.004 0.000 0.272 91 S C 1.018 175.732 174.600 0.191 0.000 1.352 91 S CA -0.312 58.059 58.200 0.286 0.000 1.021 91 S CB 0.802 64.199 63.200 0.329 0.000 0.887 91 S HN 0.654 nan 8.310 nan 0.000 0.542 92 S N 1.204 116.968 115.700 0.107 0.000 2.548 92 S HA 0.139 4.607 4.470 -0.004 0.000 0.215 92 S C 0.539 175.156 174.600 0.028 0.000 0.976 92 S CA 0.089 58.306 58.200 0.027 0.000 0.908 92 S CB -0.029 63.178 63.200 0.011 0.000 0.781 92 S HN 0.708 nan 8.310 nan 0.000 0.519 93 V N -0.531 119.425 119.914 0.070 0.000 3.193 93 V HA 0.575 4.693 4.120 -0.004 0.000 0.320 93 V C -0.027 176.058 176.094 -0.015 0.000 1.112 93 V CA -0.648 61.679 62.300 0.044 0.000 1.026 93 V CB 1.177 33.055 31.823 0.092 0.000 1.128 93 V HN -0.070 nan 8.190 nan 0.000 0.452 94 D N 0.134 120.515 120.400 -0.032 0.000 2.454 94 D HA 0.349 4.987 4.640 -0.004 0.000 0.219 94 D C -0.007 176.233 176.300 -0.099 0.000 1.081 94 D CA 0.786 54.727 54.000 -0.099 0.000 0.867 94 D CB 0.920 41.674 40.800 -0.078 0.000 1.054 94 D HN 0.522 nan 8.370 nan 0.000 0.500 95 I N 0.463 121.032 120.570 -0.002 0.000 2.569 95 I HA 0.179 4.346 4.170 -0.004 0.000 0.290 95 I C -1.368 174.882 176.117 0.222 0.000 1.088 95 I CA -0.831 60.492 61.300 0.038 0.000 1.047 95 I CB 2.331 40.339 38.000 0.012 0.000 1.237 95 I HN -0.265 nan 8.210 nan 0.000 0.421 96 Y N 5.311 125.571 120.300 -0.066 0.000 2.342 96 Y HA 0.529 5.076 4.550 -0.004 0.000 0.338 96 Y C 0.395 176.275 175.900 -0.032 0.000 0.965 96 Y CA -0.967 57.110 58.100 -0.039 0.000 1.159 96 Y CB 1.126 39.565 38.460 -0.036 0.000 1.157 96 Y HN 0.379 nan 8.280 nan 0.000 0.486 97 R N 1.342 121.881 120.500 0.065 0.000 2.560 97 R HA 0.685 5.023 4.340 -0.004 0.000 0.270 97 R C -0.463 175.856 176.300 0.032 0.000 1.074 97 R CA -0.328 55.793 56.100 0.035 0.000 1.140 97 R CB 0.926 31.236 30.300 0.016 0.000 1.073 97 R HN 0.544 nan 8.270 nan 0.000 0.527 98 T N 1.027 115.594 114.554 0.022 0.000 2.932 98 T HA 0.214 4.561 4.350 -0.004 0.000 0.318 98 T C -2.278 172.445 174.700 0.039 0.000 1.265 98 T CA -1.052 61.056 62.100 0.014 0.000 1.036 98 T CB 2.010 70.819 68.868 -0.099 0.000 1.209 98 T HN 0.339 nan 8.240 nan 0.000 0.484 99 P HA 0.167 nan 4.420 nan 0.000 0.233 99 P C 1.050 178.383 177.300 0.055 0.000 1.167 99 P CA 0.459 63.606 63.100 0.079 0.000 0.770 99 P CB 0.251 32.026 31.700 0.125 0.000 0.837 100 L N -1.735 119.500 121.223 0.019 0.000 2.046 100 L HA 0.087 4.424 4.340 -0.004 0.000 0.203 100 L C 0.909 177.874 176.870 0.158 0.000 1.111 100 L CA 0.792 55.666 54.840 0.057 0.000 0.769 100 L CB -0.800 41.252 42.059 -0.012 0.000 0.914 100 L HN 0.009 nan 8.230 nan 0.000 0.448 101 Y N -2.603 117.722 120.300 0.041 0.000 2.625 101 Y HA 0.543 5.090 4.550 -0.004 0.000 0.338 101 Y C -1.351 174.567 175.900 0.031 0.000 1.123 101 Y CA -1.794 56.323 58.100 0.028 0.000 1.046 101 Y CB 0.481 38.954 38.460 0.021 0.000 1.299 101 Y HN -0.060 nan 8.280 nan 0.000 0.464 102 D N 1.481 121.962 120.400 0.134 0.000 2.312 102 D HA 0.425 5.062 4.640 -0.004 0.000 0.248 102 D C -1.103 175.219 176.300 0.038 0.000 1.086 102 D CA -0.118 53.908 54.000 0.043 0.000 0.948 102 D CB 1.793 42.620 40.800 0.045 0.000 1.162 102 D HN 0.364 nan 8.370 nan 0.000 0.446 103 L N 1.070 122.287 121.223 -0.010 0.000 2.362 103 L HA 0.348 4.685 4.340 -0.004 0.000 0.275 103 L C 0.109 176.904 176.870 -0.124 0.000 0.998 103 L CA -0.539 54.252 54.840 -0.081 0.000 0.820 103 L CB 1.486 43.533 42.059 -0.020 0.000 1.270 103 L HN 0.167 nan 8.230 nan 0.000 0.415 104 R N 3.794 124.162 120.500 -0.220 0.000 2.349 104 R HA 0.577 4.914 4.340 -0.004 0.000 0.299 104 R C -0.472 175.651 176.300 -0.295 0.000 1.027 104 R CA -0.604 55.362 56.100 -0.224 0.000 0.958 104 R CB 1.175 31.348 30.300 -0.212 0.000 1.047 104 R HN 0.483 nan 8.270 nan 0.000 0.468 105 I N 1.574 121.935 120.570 -0.349 0.000 2.519 105 I HA -0.016 4.152 4.170 -0.004 0.000 0.287 105 I C 0.547 176.411 176.117 -0.421 0.000 1.047 105 I CA -0.036 60.956 61.300 -0.514 0.000 1.381 105 I CB 0.821 38.376 38.000 -0.742 0.000 1.417 105 I HN 0.483 nan 8.210 nan 0.000 0.540 106 D N 6.045 126.185 120.400 -0.434 0.000 2.336 106 D HA 0.009 4.646 4.640 -0.004 0.000 0.249 106 D C 0.669 176.840 176.300 -0.214 0.000 1.213 106 D CA -0.223 53.614 54.000 -0.273 0.000 0.870 106 D CB 1.166 41.823 40.800 -0.238 0.000 1.076 106 D HN 0.468 nan 8.370 nan 0.000 0.483 107 Q N 3.327 123.047 119.800 -0.133 0.000 2.123 107 Q HA -0.130 4.207 4.340 -0.004 0.000 0.199 107 Q C 1.752 177.766 176.000 0.025 0.000 0.966 107 Q CA 0.842 56.612 55.803 -0.055 0.000 0.845 107 Q CB -0.045 28.660 28.738 -0.055 0.000 0.907 107 Q HN 0.570 nan 8.270 nan 0.000 0.439 108 K N 0.892 121.305 120.400 0.021 0.000 2.001 108 K HA -0.074 4.244 4.320 -0.004 0.000 0.208 108 K C 2.103 178.761 176.600 0.098 0.000 1.048 108 K CA 0.884 57.208 56.287 0.062 0.000 0.932 108 K CB -0.086 32.452 32.500 0.064 0.000 0.715 108 K HN 0.086 nan 8.250 nan 0.000 0.437 109 I N 0.254 120.869 120.570 0.075 0.000 2.226 109 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 109 I C 2.110 178.275 176.117 0.081 0.000 1.100 109 I CA 1.033 62.372 61.300 0.065 0.000 1.374 109 I CB -0.345 37.605 38.000 -0.085 0.000 1.057 109 I HN 0.204 nan 8.210 nan 0.000 0.413 110 Y N 1.583 121.806 120.300 -0.128 0.000 2.207 110 Y HA -0.181 4.366 4.550 -0.004 0.000 0.287 110 Y C 2.555 178.444 175.900 -0.018 0.000 1.156 110 Y CA 1.266 59.293 58.100 -0.121 0.000 1.182 110 Y CB -1.133 37.241 38.460 -0.144 0.000 0.979 110 Y HN 0.112 nan 8.280 nan 0.000 0.521 111 G N -0.567 108.322 108.800 0.149 0.000 2.433 111 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.216 111 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.216 111 G C 1.547 176.538 174.900 0.152 0.000 1.186 111 G CA 1.033 46.218 45.100 0.141 0.000 0.779 111 G HN 0.434 nan 8.290 nan 0.000 0.543 112 E N 0.129 120.411 120.200 0.137 0.000 2.077 112 E HA -0.053 4.294 4.350 -0.004 0.000 0.193 112 E C 2.610 179.284 176.600 0.123 0.000 0.989 112 E CA 0.602 57.094 56.400 0.154 0.000 0.800 112 E CB -0.206 29.634 29.700 0.234 0.000 0.746 112 E HN 0.385 nan 8.360 nan 0.000 0.452 113 L N 0.280 121.522 121.223 0.032 0.000 2.017 113 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 113 L C 2.529 179.372 176.870 -0.047 0.000 1.073 113 L CA 1.086 55.840 54.840 -0.144 0.000 0.745 113 L CB -0.578 41.104 42.059 -0.629 0.000 0.894 113 L HN 0.431 nan 8.230 nan 0.000 0.432 114 W N 1.923 123.102 121.300 -0.202 0.000 2.338 114 W HA -0.238 4.419 4.660 -0.004 0.000 0.304 114 W C 2.264 178.805 176.519 0.037 0.000 1.212 114 W CA 1.552 58.856 57.345 -0.068 0.000 1.264 114 W CB -0.050 29.359 29.460 -0.084 0.000 1.142 114 W HN 0.143 nan 8.180 nan 0.000 0.512 115 K N -0.359 120.086 120.400 0.076 0.000 2.281 115 K HA -0.179 4.138 4.320 -0.004 0.000 0.203 115 K C 1.860 178.426 176.600 -0.057 0.000 1.046 115 K CA 2.051 58.339 56.287 0.001 0.000 0.938 115 K CB -0.460 32.083 32.500 0.071 0.000 0.737 115 K HN 0.229 nan 8.250 nan 0.000 0.458 116 T N -1.802 112.740 114.554 -0.019 0.000 2.962 116 T HA 0.054 4.401 4.350 -0.004 0.000 0.270 116 T C 1.127 175.761 174.700 -0.110 0.000 1.088 116 T CA 0.415 62.497 62.100 -0.030 0.000 1.127 116 T CB -0.389 68.503 68.868 0.041 0.000 0.883 116 T HN 0.392 nan 8.240 nan 0.000 0.493 120 E N 1.963 122.366 120.200 0.338 0.000 2.232 120 E HA 0.736 5.084 4.350 -0.004 0.000 0.264 120 E C -0.622 176.289 176.600 0.519 0.000 0.973 120 E CA -1.218 55.412 56.400 0.384 0.000 0.849 120 E CB 1.808 31.636 29.700 0.212 0.000 1.198 120 E HN 0.306 nan 8.360 nan 0.000 0.407 124 L N 1.369 122.610 121.223 0.030 0.000 2.046 124 L HA -0.004 4.333 4.340 -0.004 0.000 0.208 124 L C 2.749 179.625 176.870 0.011 0.000 1.077 124 L CA 2.355 57.206 54.840 0.019 0.000 0.747 124 L CB -0.813 41.250 42.059 0.007 0.000 0.896 124 L HN 0.903 nan 8.230 nan 0.000 0.432 125 Q N -0.721 119.086 119.800 0.011 0.000 2.002 125 Q HA -0.227 4.110 4.340 -0.004 0.000 0.204 125 Q C 2.020 178.033 176.000 0.023 0.000 0.988 125 Q CA 2.818 58.625 55.803 0.006 0.000 0.843 125 Q CB -0.456 28.285 28.738 0.005 0.000 0.908 125 Q HN 0.579 nan 8.270 nan 0.000 0.420 126 T N 1.828 116.409 114.554 0.045 0.000 2.635 126 T HA -0.191 4.156 4.350 -0.004 0.000 0.267 126 T C 1.465 176.216 174.700 0.084 0.000 1.040 126 T CA 1.580 63.725 62.100 0.076 0.000 1.156 126 T CB -0.582 68.336 68.868 0.084 0.000 0.863 126 T HN 0.385 nan 8.240 nan 0.000 0.430 127 D N 0.855 121.295 120.400 0.066 0.000 2.103 127 D HA -0.127 4.510 4.640 -0.004 0.000 0.190 127 D C 2.224 178.530 176.300 0.009 0.000 0.997 127 D CA 1.360 55.392 54.000 0.053 0.000 0.833 127 D CB -0.156 40.673 40.800 0.049 0.000 0.961 127 D HN 0.518 nan 8.370 nan 0.000 0.447 128 E N -0.211 119.982 120.200 -0.012 0.000 2.150 128 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 128 E C 1.619 178.244 176.600 0.042 0.000 0.985 128 E CA 0.744 57.126 56.400 -0.029 0.000 0.814 128 E CB 0.010 29.674 29.700 -0.061 0.000 0.752 128 E HN 0.273 nan 8.360 nan 0.000 0.466 129 D N 1.051 121.496 120.400 0.074 0.000 2.123 129 D HA -0.110 4.528 4.640 -0.004 0.000 0.200 129 D C 0.669 177.182 176.300 0.356 0.000 0.976 129 D CA 0.613 54.687 54.000 0.124 0.000 0.831 129 D CB 0.074 40.885 40.800 0.019 0.000 0.974 129 D HN -0.067 nan 8.370 nan 0.000 0.469 130 E N -0.528 119.845 120.200 0.288 0.000 2.398 130 E HA -0.051 4.297 4.350 -0.004 0.000 0.263 130 E C 0.859 177.436 176.600 -0.039 0.000 1.046 130 E CA 0.378 56.880 56.400 0.170 0.000 0.908 130 E CB 0.339 30.079 29.700 0.066 0.000 0.963 130 E HN 0.397 nan 8.360 nan 0.000 0.431 131 H N 1.183 120.002 119.070 -0.418 0.000 3.170 131 H HA 0.156 4.709 4.556 -0.005 0.000 0.264 131 H C 1.128 176.212 175.328 -0.407 0.000 1.113 131 H CA 0.722 56.321 56.048 -0.749 0.000 1.194 131 H CB -0.142 28.631 29.762 -1.649 0.000 1.553 131 H HN 0.408 nan 8.280 nan 0.000 0.538 132 S N 1.197 116.414 115.700 -0.805 0.000 2.402 132 S HA -0.039 4.428 4.470 -0.004 0.000 0.229 132 S C 1.913 176.489 174.600 -0.041 0.000 1.021 132 S CA 0.849 58.732 58.200 -0.529 0.000 0.974 132 S CB -0.489 62.406 63.200 -0.510 0.000 0.800 132 S HN 0.352 nan 8.310 nan 0.000 0.484 133 I N 1.508 122.080 120.570 0.003 0.000 2.429 133 I HA 0.074 4.241 4.170 -0.004 0.000 0.247 133 I C 1.754 177.978 176.117 0.178 0.000 1.099 133 I CA 0.478 61.883 61.300 0.174 0.000 1.422 133 I CB -0.384 37.731 38.000 0.192 0.000 1.112 133 I HN 0.444 nan 8.210 nan 0.000 0.430 137 L N 1.035 122.341 121.223 0.139 0.000 2.017 137 L HA -0.036 4.302 4.340 -0.004 0.000 0.208 137 L C -0.723 176.130 176.870 -0.028 0.000 1.073 137 L CA 1.595 56.482 54.840 0.079 0.000 0.745 137 L CB -1.291 40.812 42.059 0.074 0.000 0.894 137 L HN 0.175 nan 8.230 nan 0.000 0.432 138 P HA -0.169 nan 4.420 nan 0.000 0.217 138 P C 1.402 178.599 177.300 -0.171 0.000 1.151 138 P CA 1.353 64.354 63.100 -0.164 0.000 0.828 138 P CB -0.020 31.550 31.700 -0.217 0.000 0.788 139 Y N -0.137 120.024 120.300 -0.233 0.000 2.242 139 Y HA -0.198 4.349 4.550 -0.004 0.000 0.291 139 Y C 2.639 178.230 175.900 -0.514 0.000 1.137 139 Y CA 1.855 59.620 58.100 -0.558 0.000 1.181 139 Y CB -0.672 37.087 38.460 -1.167 0.000 0.989 139 Y HN 0.046 nan 8.280 nan 0.000 0.527 140 T N -2.264 112.245 114.554 -0.076 0.000 2.951 140 T HA -0.089 4.258 4.350 -0.004 0.000 0.268 140 T C 1.958 176.685 174.700 0.045 0.000 1.073 140 T CA 0.890 63.038 62.100 0.080 0.000 1.134 140 T CB -0.390 68.588 68.868 0.183 0.000 0.884 140 T HN 0.268 nan 8.240 nan 0.000 0.479 141 A N 1.780 124.609 122.820 0.014 0.000 1.898 141 A HA 0.068 4.385 4.320 -0.004 0.000 0.216 141 A C 2.314 179.981 177.584 0.138 0.000 1.181 141 A CA 1.922 53.943 52.037 -0.028 0.000 0.620 141 A CB -0.674 18.009 19.000 -0.529 0.000 0.819 141 A HN 0.533 nan 8.150 nan 0.000 0.442 142 K N 0.262 120.680 120.400 0.030 0.000 2.217 142 K HA 0.220 4.537 4.320 -0.004 0.000 0.202 142 K C 0.968 177.622 176.600 0.089 0.000 1.051 142 K CA 0.920 57.241 56.287 0.058 0.000 0.952 142 K CB -0.544 31.920 32.500 -0.060 0.000 0.736 142 K HN 0.430 nan 8.250 nan 0.000 0.453 146 S N 0.387 116.074 115.700 -0.021 0.000 2.562 146 S HA 0.016 4.484 4.470 -0.004 0.000 0.221 146 S C 0.886 175.235 174.600 -0.418 0.000 0.975 146 S CA 0.426 58.493 58.200 -0.222 0.000 0.918 146 S CB -0.146 62.896 63.200 -0.262 0.000 0.772 146 S HN 0.208 nan 8.310 nan 0.000 0.531 147 H N 0.516 119.652 119.070 0.110 0.000 2.674 147 H HA 0.406 4.959 4.556 -0.004 0.000 0.235 147 H C 0.447 175.876 175.328 0.167 0.000 1.330 147 H CA -0.383 55.745 56.048 0.134 0.000 1.052 147 H CB 0.457 30.308 29.762 0.148 0.000 1.954 147 H HN 0.335 nan 8.280 nan 0.000 0.566 148 K N 0.369 120.820 120.400 0.085 0.000 2.032 148 K HA -0.112 4.205 4.320 -0.004 0.000 0.209 148 K C 0.942 177.498 176.600 -0.074 0.000 1.048 148 K CA 1.414 57.671 56.287 -0.051 0.000 0.927 148 K CB 0.271 32.616 32.500 -0.258 0.000 0.712 148 K HN 0.308 nan 8.250 nan 0.000 0.441 149 D N 0.307 120.691 120.400 -0.027 0.000 2.363 149 D HA -0.066 4.572 4.640 -0.004 0.000 0.226 149 D C 1.205 177.497 176.300 -0.013 0.000 1.020 149 D CA 0.647 54.625 54.000 -0.038 0.000 0.892 149 D CB 0.382 41.171 40.800 -0.019 0.000 0.900 149 D HN 0.233 nan 8.370 nan 0.000 0.531 150 E N 0.272 120.499 120.200 0.046 0.000 2.152 150 E HA 0.050 4.397 4.350 -0.004 0.000 0.195 150 E C 0.801 177.455 176.600 0.090 0.000 0.934 150 E CA 0.079 56.536 56.400 0.095 0.000 0.869 150 E CB -0.076 29.736 29.700 0.187 0.000 0.842 150 E HN 0.282 nan 8.360 nan 0.000 0.472 151 F N 2.017 121.994 119.950 0.046 0.000 2.399 151 F HA 0.596 5.121 4.527 -0.004 0.000 0.334 151 F C -0.001 175.799 175.800 -0.001 0.000 1.097 151 F CA -0.860 57.158 58.000 0.030 0.000 1.076 151 F CB 1.004 40.046 39.000 0.069 0.000 1.162 151 F HN -0.218 nan 8.300 nan 0.000 0.495 152 T N 2.663 117.297 114.554 0.135 0.000 2.926 152 T HA 0.792 5.139 4.350 -0.004 0.000 0.289 152 T C -0.373 174.343 174.700 0.027 0.000 1.054 152 T CA -0.815 61.243 62.100 -0.070 0.000 1.015 152 T CB 1.881 70.669 68.868 -0.134 0.000 1.167 152 T HN 0.901 nan 8.240 nan 0.000 0.526 153 I N -1.477 118.999 120.570 -0.157 0.000 2.693 153 I HA 0.685 4.853 4.170 -0.004 0.000 0.303 153 I C -0.979 174.876 176.117 -0.437 0.000 1.025 153 I CA -1.579 59.593 61.300 -0.214 0.000 1.086 153 I CB 1.787 39.697 38.000 -0.150 0.000 1.268 153 I HN 0.463 nan 8.210 nan 0.000 0.440 154 I N 3.456 123.724 120.570 -0.504 0.000 2.555 154 I HA 0.411 4.578 4.170 -0.004 0.000 0.275 154 I C -2.584 173.384 176.117 -0.249 0.000 1.082 154 I CA -1.852 59.140 61.300 -0.515 0.000 1.167 154 I CB 0.369 37.717 38.000 -1.086 0.000 1.312 154 I HN 0.322 nan 8.210 nan 0.000 0.493 155 P HA 0.224 nan 4.420 nan 0.000 0.276 155 P C -0.448 176.945 177.300 0.155 0.000 1.235 155 P CA -0.045 63.043 63.100 -0.020 0.000 0.772 155 P CB 1.156 32.778 31.700 -0.130 0.000 0.871 156 V N 4.953 124.947 119.914 0.133 0.000 2.482 156 V HA 0.241 4.358 4.120 -0.004 0.000 0.295 156 V C -0.263 175.913 176.094 0.136 0.000 1.026 156 V CA -0.720 61.689 62.300 0.181 0.000 0.856 156 V CB 1.802 33.767 31.823 0.236 0.000 1.001 156 V HN 0.354 nan 8.190 nan 0.000 0.424 157 L N 6.421 127.729 121.223 0.141 0.000 2.281 157 L HA 0.566 4.904 4.340 -0.004 0.000 0.285 157 L C -0.269 176.613 176.870 0.020 0.000 1.074 157 L CA 0.343 55.227 54.840 0.073 0.000 0.817 157 L CB 1.373 43.480 42.059 0.080 0.000 1.168 157 L HN 0.486 nan 8.230 nan 0.000 0.434 158 V N 6.244 126.138 119.914 -0.033 0.000 2.347 158 V HA 0.603 4.720 4.120 -0.004 0.000 0.280 158 V C 0.901 176.923 176.094 -0.121 0.000 1.021 158 V CA -0.189 62.051 62.300 -0.100 0.000 0.847 158 V CB 0.657 32.439 31.823 -0.069 0.000 0.990 158 V HN 0.923 nan 8.190 nan 0.000 0.444 159 G N 3.161 111.862 108.800 -0.165 0.000 2.494 159 G HA2 0.512 4.469 3.960 -0.004 0.000 0.270 159 G HA3 0.512 4.469 3.960 -0.004 0.000 0.270 159 G C 0.284 174.988 174.900 -0.327 0.000 1.423 159 G CA -0.149 44.843 45.100 -0.179 0.000 1.055 159 G HN 1.008 nan 8.290 nan 0.000 0.536 160 A N 0.092 122.703 122.820 -0.348 0.000 2.915 160 A HA 0.485 4.802 4.320 -0.004 0.000 0.292 160 A C 0.445 177.673 177.584 -0.592 0.000 1.632 160 A CA -0.285 51.378 52.037 -0.624 0.000 1.337 160 A CB -0.965 17.876 19.000 -0.266 0.000 1.111 160 A HN 0.429 nan 8.150 nan 0.000 0.569 161 L N 2.359 123.137 121.223 -0.742 0.000 2.416 161 L HA 0.165 4.503 4.340 -0.004 0.000 0.272 161 L C 1.340 178.178 176.870 -0.053 0.000 1.161 161 L CA -0.346 54.363 54.840 -0.219 0.000 0.845 161 L CB 0.672 42.707 42.059 -0.040 0.000 1.119 161 L HN 0.792 nan 8.230 nan 0.000 0.464 162 S N 1.410 117.114 115.700 0.006 0.000 2.587 162 S HA -0.005 4.463 4.470 -0.004 0.000 0.260 162 S C 0.918 175.571 174.600 0.089 0.000 1.353 162 S CA -0.372 57.858 58.200 0.049 0.000 0.995 162 S CB 0.902 64.118 63.200 0.028 0.000 0.912 162 S HN 0.707 nan 8.310 nan 0.000 0.568 163 E N 0.900 121.146 120.200 0.078 0.000 2.038 163 E HA -0.126 4.222 4.350 -0.004 0.000 0.195 163 E C 2.341 178.981 176.600 0.066 0.000 1.000 163 E CA 1.589 58.036 56.400 0.077 0.000 0.803 163 E CB -0.373 29.358 29.700 0.052 0.000 0.750 163 E HN 0.684 nan 8.360 nan 0.000 0.448 164 S N 0.432 116.156 115.700 0.041 0.000 2.378 164 S HA -0.238 4.230 4.470 -0.004 0.000 0.229 164 S C 1.749 176.367 174.600 0.030 0.000 1.052 164 S CA 1.356 59.569 58.200 0.022 0.000 1.084 164 S CB -0.171 63.030 63.200 0.002 0.000 0.950 164 S HN 0.187 nan 8.310 nan 0.000 0.440 165 K N 0.827 121.265 120.400 0.062 0.000 2.097 165 K HA -0.027 4.291 4.320 -0.004 0.000 0.205 165 K C 2.067 178.821 176.600 0.258 0.000 1.050 165 K CA 0.889 57.253 56.287 0.129 0.000 0.938 165 K CB -0.298 32.313 32.500 0.185 0.000 0.718 165 K HN 0.527 nan 8.250 nan 0.000 0.442 166 E N 1.086 121.409 120.200 0.205 0.000 2.085 166 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 166 E C 2.177 178.886 176.600 0.181 0.000 0.994 166 E CA 1.158 57.687 56.400 0.215 0.000 0.801 166 E CB -0.027 29.780 29.700 0.179 0.000 0.743 166 E HN 0.340 nan 8.360 nan 0.000 0.453 167 Q N 0.383 120.250 119.800 0.113 0.000 2.119 167 Q HA -0.176 4.161 4.340 -0.004 0.000 0.201 167 Q C 2.102 178.130 176.000 0.047 0.000 0.972 167 Q CA 1.177 57.021 55.803 0.068 0.000 0.847 167 Q CB 0.051 28.811 28.738 0.036 0.000 0.903 167 Q HN 0.263 nan 8.270 nan 0.000 0.433 168 E N -0.357 119.852 120.200 0.016 0.000 2.076 168 E HA -0.129 4.219 4.350 -0.004 0.000 0.190 168 E C 1.376 177.901 176.600 -0.125 0.000 0.979 168 E CA 0.607 56.947 56.400 -0.100 0.000 0.807 168 E CB 0.104 29.684 29.700 -0.201 0.000 0.761 168 E HN 0.254 nan 8.360 nan 0.000 0.454 169 F N 0.222 120.174 119.950 0.004 0.000 2.325 169 F HA 0.087 4.612 4.527 -0.004 0.000 0.299 169 F C 2.222 178.136 175.800 0.190 0.000 1.090 169 F CA 1.098 59.132 58.000 0.057 0.000 1.392 169 F CB -0.503 38.581 39.000 0.140 0.000 1.053 169 F HN 0.118 nan 8.300 nan 0.000 0.521 170 G N -0.130 108.856 108.800 0.310 0.000 2.421 170 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.216 170 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.216 170 G C 1.730 176.704 174.900 0.123 0.000 1.171 170 G CA 0.979 46.200 45.100 0.202 0.000 0.775 170 G HN 0.305 nan 8.290 nan 0.000 0.543 171 K N -0.192 120.244 120.400 0.061 0.000 2.032 171 K HA -0.079 4.239 4.320 -0.004 0.000 0.209 171 K C 2.443 179.044 176.600 0.002 0.000 1.048 171 K CA 1.399 57.690 56.287 0.008 0.000 0.927 171 K CB -0.332 32.152 32.500 -0.027 0.000 0.712 171 K HN 0.228 nan 8.250 nan 0.000 0.441 172 L N 0.540 121.753 121.223 -0.017 0.000 2.012 172 L HA -0.138 4.199 4.340 -0.004 0.000 0.210 172 L C 1.863 178.753 176.870 0.033 0.000 1.073 172 L CA 1.793 56.597 54.840 -0.059 0.000 0.748 172 L CB -0.478 41.475 42.059 -0.178 0.000 0.891 172 L HN 0.174 nan 8.230 nan 0.000 0.431 173 F N -0.584 119.503 119.950 0.228 0.000 2.710 173 F HA -0.007 4.518 4.527 -0.004 0.000 0.298 173 F C 2.658 178.449 175.800 -0.015 0.000 1.137 173 F CA 0.762 58.910 58.000 0.246 0.000 1.444 173 F CB -0.931 38.169 39.000 0.167 0.000 1.111 173 F HN 0.294 nan 8.300 nan 0.000 0.580 174 S N 1.181 116.931 115.700 0.083 0.000 2.370 174 S HA -0.280 4.188 4.470 -0.004 0.000 0.226 174 S C 2.062 176.628 174.600 -0.056 0.000 1.033 174 S CA 1.456 59.632 58.200 -0.041 0.000 1.011 174 S CB -0.743 62.433 63.200 -0.039 0.000 0.852 174 S HN 0.593 nan 8.310 nan 0.000 0.457 175 K N 0.473 120.821 120.400 -0.086 0.000 2.097 175 K HA -0.150 4.167 4.320 -0.004 0.000 0.206 175 K C 1.839 178.340 176.600 -0.166 0.000 1.049 175 K CA 1.593 57.778 56.287 -0.171 0.000 0.933 175 K CB -0.762 31.571 32.500 -0.278 0.000 0.717 175 K HN 0.528 nan 8.250 nan 0.000 0.442 176 Y N 0.992 121.361 120.300 0.116 0.000 2.263 176 Y HA -0.098 4.449 4.550 -0.005 0.000 0.292 176 Y C 2.305 178.278 175.900 0.123 0.000 1.130 176 Y CA 0.461 58.664 58.100 0.172 0.000 1.179 176 Y CB -0.262 38.331 38.460 0.223 0.000 0.998 176 Y HN 0.004 nan 8.280 nan 0.000 0.532 177 L N 0.415 121.676 121.223 0.063 0.000 2.131 177 L HA -0.122 4.215 4.340 -0.004 0.000 0.210 177 L C 2.237 179.104 176.870 -0.005 0.000 1.092 177 L CA 1.738 56.516 54.840 -0.102 0.000 0.759 177 L CB -0.801 41.014 42.059 -0.406 0.000 0.903 177 L HN 0.152 nan 8.230 nan 0.000 0.435 178 A N -1.640 121.177 122.820 -0.005 0.000 2.209 178 A HA -0.091 4.226 4.320 -0.004 0.000 0.212 178 A C 0.938 178.540 177.584 0.031 0.000 1.158 178 A CA 0.524 52.560 52.037 -0.003 0.000 0.742 178 A CB -0.691 18.296 19.000 -0.023 0.000 0.790 178 A HN 0.463 nan 8.150 nan 0.000 0.472 179 D N 0.074 120.522 120.400 0.080 0.000 2.280 179 D HA 0.197 4.835 4.640 -0.004 0.000 0.243 179 D C -1.720 174.640 176.300 0.100 0.000 1.129 179 D CA -1.952 52.109 54.000 0.102 0.000 0.848 179 D CB 1.494 42.396 40.800 0.169 0.000 1.107 179 D HN 0.072 nan 8.370 nan 0.000 0.471 180 P HA -0.047 nan 4.420 nan 0.000 0.230 180 P C 0.832 178.167 177.300 0.058 0.000 1.158 180 P CA 0.381 63.509 63.100 0.047 0.000 0.769 180 P CB 0.447 32.162 31.700 0.025 0.000 0.807 181 S N -0.948 114.801 115.700 0.081 0.000 2.527 181 S HA 0.034 4.501 4.470 -0.004 0.000 0.222 181 S C 0.926 175.601 174.600 0.124 0.000 0.985 181 S CA 0.150 58.401 58.200 0.084 0.000 0.921 181 S CB -0.488 62.763 63.200 0.085 0.000 0.772 181 S HN 0.240 nan 8.310 nan 0.000 0.529 182 N N 1.462 120.268 118.700 0.177 0.000 2.508 182 N HA 0.553 5.290 4.740 -0.004 0.000 0.285 182 N C -0.895 174.738 175.510 0.206 0.000 1.144 182 N CA -0.438 52.764 53.050 0.254 0.000 0.978 182 N CB 1.189 39.904 38.487 0.379 0.000 1.180 182 N HN 0.105 nan 8.380 nan 0.000 0.484 183 L N 1.184 122.530 121.223 0.204 0.000 2.436 183 L HA 0.555 4.892 4.340 -0.004 0.000 0.268 183 L C -1.730 175.230 176.870 0.150 0.000 0.974 183 L CA -0.482 54.451 54.840 0.156 0.000 0.826 183 L CB 0.962 43.058 42.059 0.061 0.000 1.291 183 L HN 0.405 nan 8.230 nan 0.000 0.406 184 F N 4.928 124.875 119.950 -0.005 0.000 2.371 184 F HA 0.491 5.016 4.527 -0.004 0.000 0.363 184 F C 0.125 175.894 175.800 -0.053 0.000 1.122 184 F CA -0.746 57.235 58.000 -0.031 0.000 1.129 184 F CB 1.630 40.546 39.000 -0.141 0.000 1.173 184 F HN 0.171 nan 8.300 nan 0.000 0.489 185 V N 5.576 125.504 119.914 0.024 0.000 2.385 185 V HA 0.219 4.336 4.120 -0.004 0.000 0.269 185 V C -0.130 175.923 176.094 -0.069 0.000 1.043 185 V CA -0.572 61.683 62.300 -0.075 0.000 0.906 185 V CB 1.140 32.891 31.823 -0.120 0.000 0.995 185 V HN 0.394 nan 8.190 nan 0.000 0.467 186 V N 4.609 124.488 119.914 -0.058 0.000 2.334 186 V HA 0.308 4.425 4.120 -0.004 0.000 0.281 186 V C 0.401 176.493 176.094 -0.003 0.000 1.016 186 V CA -0.168 62.127 62.300 -0.009 0.000 0.832 186 V CB 1.735 33.570 31.823 0.020 0.000 0.999 186 V HN 0.858 nan 8.190 nan 0.000 0.439 187 S N 4.099 119.822 115.700 0.040 0.000 2.465 187 S HA 0.629 5.096 4.470 -0.004 0.000 0.279 187 S C -0.182 174.635 174.600 0.361 0.000 1.201 187 S CA -0.039 58.316 58.200 0.258 0.000 1.053 187 S CB 0.645 64.077 63.200 0.386 0.000 0.953 187 S HN 0.859 nan 8.310 nan 0.000 0.488 188 S N 3.495 119.438 115.700 0.405 0.000 2.542 188 S HA 0.382 4.849 4.470 -0.004 0.000 0.276 188 S C -1.974 172.733 174.600 0.179 0.000 1.148 188 S CA -0.792 57.575 58.200 0.280 0.000 0.886 188 S CB 1.058 64.304 63.200 0.077 0.000 1.109 188 S HN 0.743 nan 8.310 nan 0.000 0.458 189 D N 1.660 122.089 120.400 0.048 0.000 2.332 189 D HA 0.605 5.242 4.640 -0.004 0.000 0.252 189 D C -0.049 176.306 176.300 0.093 0.000 1.050 189 D CA -0.169 53.915 54.000 0.140 0.000 0.970 189 D CB 0.581 41.438 40.800 0.095 0.000 1.141 189 D HN 0.300 nan 8.370 nan 0.000 0.485 190 F N -0.288 119.690 119.950 0.046 0.000 2.672 190 F HA 0.221 4.745 4.527 -0.004 0.000 0.245 190 F C 0.929 176.742 175.800 0.021 0.000 1.151 190 F CA -0.819 57.220 58.000 0.064 0.000 1.018 190 F CB -0.033 39.018 39.000 0.085 0.000 2.068 190 F HN 0.186 nan 8.300 nan 0.000 0.583 191 C N 2.723 122.162 119.300 0.233 0.000 2.517 191 C HA 0.017 4.475 4.460 -0.004 0.000 0.403 191 C C 0.091 175.060 174.990 -0.034 0.000 1.467 191 C CA -0.156 58.956 59.018 0.157 0.000 1.542 191 C CB -1.985 25.926 27.740 0.286 0.000 2.482 191 C HN 0.417 nan 8.230 nan 0.000 0.610 192 H N 4.871 123.809 119.070 -0.219 0.000 2.741 192 H HA 0.200 4.754 4.556 -0.004 0.000 0.282 192 H C -0.512 174.733 175.328 -0.138 0.000 1.122 192 H CA -0.029 55.647 56.048 -0.620 0.000 1.293 192 H CB 0.502 29.450 29.762 -1.358 0.000 1.415 192 H HN 0.844 nan 8.280 nan 0.000 0.472 193 W N 3.401 124.788 121.300 0.144 0.000 2.529 193 W HA 0.465 5.123 4.660 -0.004 0.000 0.321 193 W C -0.234 176.605 176.519 0.533 0.000 1.047 193 W CA 0.206 57.791 57.345 0.399 0.000 1.216 193 W CB 1.560 31.175 29.460 0.260 0.000 1.357 193 W HN 0.833 nan 8.180 nan 0.000 0.489 194 G N 3.313 112.072 108.800 -0.068 0.000 2.347 194 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.321 194 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.321 194 G C -0.351 174.451 174.900 -0.164 0.000 1.412 194 G CA -0.269 44.719 45.100 -0.186 0.000 0.990 194 G HN 0.531 nan 8.290 nan 0.000 0.637 195 Q N 0.095 119.805 119.800 -0.150 0.000 2.181 195 Q HA -0.115 4.222 4.340 -0.004 0.000 0.205 195 Q C 2.495 178.436 176.000 -0.098 0.000 0.980 195 Q CA 2.859 58.602 55.803 -0.099 0.000 0.862 195 Q CB -0.212 28.495 28.738 -0.051 0.000 0.905 195 Q HN 0.713 nan 8.270 nan 0.000 0.429 196 R N -1.393 118.993 120.500 -0.190 0.000 2.237 196 R HA -0.018 4.320 4.340 -0.004 0.000 0.219 196 R C 0.807 176.876 176.300 -0.385 0.000 1.080 196 R CA 1.416 57.320 56.100 -0.327 0.000 0.995 196 R CB -0.551 29.466 30.300 -0.472 0.000 0.875 196 R HN 0.254 nan 8.270 nan 0.000 0.462 197 F N 0.533 120.511 119.950 0.047 0.000 2.653 197 F HA 0.422 4.946 4.527 -0.005 0.000 0.304 197 F C 0.055 175.890 175.800 0.059 0.000 1.092 197 F CA -0.914 57.128 58.000 0.070 0.000 1.279 197 F CB 0.303 39.382 39.000 0.132 0.000 1.044 197 F HN -0.197 nan 8.300 nan 0.000 0.564 198 R N 0.330 120.912 120.500 0.137 0.000 3.387 198 R HA -0.272 4.066 4.340 -0.004 0.000 0.254 198 R C -1.272 175.130 176.300 0.170 0.000 1.006 198 R CA 0.496 56.651 56.100 0.092 0.000 0.677 198 R CB -2.130 28.214 30.300 0.074 0.000 1.063 198 R HN 0.426 nan 8.270 nan 0.000 0.453 199 Y N -1.114 119.166 120.300 -0.034 0.000 2.317 199 Y HA 0.278 4.825 4.550 -0.004 0.000 0.325 199 Y C -0.308 175.360 175.900 -0.385 0.000 1.066 199 Y CA -0.856 57.200 58.100 -0.074 0.000 1.203 199 Y CB 1.807 40.283 38.460 0.028 0.000 1.127 199 Y HN 0.023 nan 8.280 nan 0.000 0.451 200 S N 5.170 120.459 115.700 -0.685 0.000 2.941 200 S HA 0.050 4.517 4.470 -0.004 0.000 0.251 200 S C -0.846 173.761 174.600 0.012 0.000 1.029 200 S CA -0.407 57.366 58.200 -0.712 0.000 1.062 200 S CB -0.444 62.543 63.200 -0.354 0.000 0.977 200 S HN 0.600 nan 8.310 nan 0.000 0.552 201 Y N 2.939 123.029 120.300 -0.350 0.000 2.881 201 Y HA 0.125 4.672 4.550 -0.005 0.000 0.335 201 Y C -0.644 175.564 175.900 0.514 0.000 1.263 201 Y CA 0.530 58.649 58.100 0.032 0.000 1.572 201 Y CB 0.074 38.452 38.460 -0.137 0.000 1.237 201 Y HN 0.351 nan 8.280 nan 0.000 0.568 202 Y N 6.512 126.539 120.300 -0.454 0.000 2.396 202 Y HA 0.303 4.851 4.550 -0.003 0.000 0.332 202 Y C -1.736 173.877 175.900 -0.478 0.000 1.034 202 Y CA -2.122 55.809 58.100 -0.283 0.000 1.057 202 Y CB 1.184 39.697 38.460 0.089 0.000 1.220 202 Y HN 0.674 nan 8.280 nan 0.000 0.440 203 D N 4.503 124.537 120.400 -0.610 0.000 2.472 203 D HA 0.223 4.860 4.640 -0.004 0.000 0.234 203 D C 0.264 176.119 176.300 -0.742 0.000 1.088 203 D CA -0.176 53.495 54.000 -0.548 0.000 0.882 203 D CB 1.157 41.846 40.800 -0.186 0.000 1.037 203 D HN 0.701 nan 8.370 nan 0.000 0.520 204 E N 0.733 120.351 120.200 -0.970 0.000 2.267 204 E HA -0.173 4.175 4.350 -0.004 0.000 0.197 204 E C 1.862 178.253 176.600 -0.349 0.000 0.998 204 E CA 1.136 57.058 56.400 -0.797 0.000 0.830 204 E CB 0.041 29.454 29.700 -0.478 0.000 0.751 204 E HN 0.526 nan 8.360 nan 0.000 0.491 205 S N 0.029 115.566 115.700 -0.272 0.000 2.507 205 S HA -0.133 4.334 4.470 -0.004 0.000 0.235 205 S C 1.609 176.099 174.600 -0.183 0.000 0.988 205 S CA 0.566 58.659 58.200 -0.179 0.000 0.944 205 S CB 0.014 63.129 63.200 -0.141 0.000 0.762 205 S HN 0.093 nan 8.310 nan 0.000 0.526 206 Q N 0.894 120.568 119.800 -0.209 0.000 2.424 206 Q HA 0.352 4.689 4.340 -0.004 0.000 0.204 206 Q C 1.403 177.311 176.000 -0.153 0.000 0.933 206 Q CA 0.750 56.439 55.803 -0.190 0.000 0.929 206 Q CB 0.230 28.868 28.738 -0.166 0.000 1.037 206 Q HN 0.741 nan 8.270 nan 0.000 0.511 207 G N 0.734 109.453 108.800 -0.134 0.000 2.408 207 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.204 207 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.204 207 G C -0.822 174.019 174.900 -0.098 0.000 1.186 207 G CA -0.725 44.295 45.100 -0.132 0.000 1.139 207 G HN 0.132 nan 8.290 nan 0.000 0.563 208 E N 0.279 120.309 120.200 -0.284 0.000 2.436 208 E HA 0.200 4.547 4.350 -0.004 0.000 0.262 208 E C 1.853 178.178 176.600 -0.458 0.000 1.063 208 E CA 0.276 56.418 56.400 -0.429 0.000 0.944 208 E CB 0.725 29.938 29.700 -0.811 0.000 0.950 208 E HN 0.436 nan 8.360 nan 0.000 0.444 209 I N 0.958 121.131 120.570 -0.662 0.000 2.145 209 I HA -0.392 3.775 4.170 -0.004 0.000 0.244 209 I C 2.413 178.200 176.117 -0.550 0.000 1.075 209 I CA 1.828 62.605 61.300 -0.873 0.000 1.332 209 I CB -0.671 36.531 38.000 -1.330 0.000 1.033 209 I HN 0.628 nan 8.210 nan 0.000 0.410 210 Y N 0.615 120.681 120.300 -0.390 0.000 2.256 210 Y HA -0.142 4.406 4.550 -0.003 0.000 0.288 210 Y C 2.527 178.361 175.900 -0.109 0.000 1.155 210 Y CA 0.908 58.862 58.100 -0.243 0.000 1.203 210 Y CB -0.852 37.502 38.460 -0.177 0.000 0.980 210 Y HN -0.071 nan 8.280 nan 0.000 0.530 211 R N 0.499 120.778 120.500 -0.367 0.000 2.090 211 R HA -0.106 4.232 4.340 -0.004 0.000 0.228 211 R C 2.624 178.894 176.300 -0.050 0.000 1.110 211 R CA 1.132 57.130 56.100 -0.171 0.000 0.973 211 R CB -0.734 29.395 30.300 -0.284 0.000 0.869 211 R HN 0.499 nan 8.270 nan 0.000 0.440 212 S N 0.756 116.425 115.700 -0.051 0.000 2.368 212 S HA -0.090 4.377 4.470 -0.004 0.000 0.225 212 S C 2.063 176.737 174.600 0.122 0.000 1.030 212 S CA 0.998 59.241 58.200 0.072 0.000 0.999 212 S CB -0.108 63.199 63.200 0.178 0.000 0.844 212 S HN 0.221 nan 8.310 nan 0.000 0.459 213 I N 1.275 121.866 120.570 0.036 0.000 2.179 213 I HA -0.187 3.981 4.170 -0.004 0.000 0.242 213 I C 2.674 178.875 176.117 0.140 0.000 1.088 213 I CA 1.864 63.230 61.300 0.109 0.000 1.357 213 I CB -0.456 37.557 38.000 0.023 0.000 1.051 213 I HN 0.492 nan 8.210 nan 0.000 0.409 214 E N 0.521 120.786 120.200 0.110 0.000 2.038 214 E HA -0.360 3.988 4.350 -0.004 0.000 0.195 214 E C 2.230 178.751 176.600 -0.132 0.000 1.000 214 E CA 1.881 58.262 56.400 -0.033 0.000 0.803 214 E CB -0.187 29.515 29.700 0.004 0.000 0.750 214 E HN 0.520 nan 8.360 nan 0.000 0.448 215 H N 0.288 119.296 119.070 -0.102 0.000 2.321 215 H HA -0.201 4.354 4.556 -0.002 0.000 0.295 215 H C 2.068 177.359 175.328 -0.063 0.000 1.102 215 H CA 2.107 58.100 56.048 -0.092 0.000 1.266 215 H CB -0.473 29.257 29.762 -0.055 0.000 1.363 215 H HN 0.285 nan 8.280 nan 0.000 0.492 216 L N 0.498 121.666 121.223 -0.092 0.000 2.012 216 L HA -0.168 4.169 4.340 -0.004 0.000 0.210 216 L C 1.764 178.637 176.870 0.005 0.000 1.073 216 L CA 2.282 57.068 54.840 -0.090 0.000 0.748 216 L CB -0.766 41.373 42.059 0.132 0.000 0.891 216 L HN 0.317 nan 8.230 nan 0.000 0.431 217 D N -0.342 120.076 120.400 0.029 0.000 2.117 217 D HA -0.119 4.518 4.640 -0.004 0.000 0.197 217 D C 1.064 177.237 176.300 -0.211 0.000 0.987 217 D CA 0.907 54.935 54.000 0.047 0.000 0.829 217 D CB -0.049 40.795 40.800 0.074 0.000 0.961 217 D HN 0.384 nan 8.370 nan 0.000 0.460 223 I N 2.301 122.825 120.570 -0.077 0.000 2.315 223 I HA -0.038 4.130 4.170 -0.004 0.000 0.248 223 I C 2.100 178.194 176.117 -0.038 0.000 1.117 223 I CA 1.379 62.656 61.300 -0.037 0.000 1.404 223 I CB -0.247 37.732 38.000 -0.035 0.000 1.071 223 I HN 0.374 nan 8.210 nan 0.000 0.419 224 I N 0.598 121.123 120.570 -0.075 0.000 2.179 224 I HA -0.276 3.891 4.170 -0.004 0.000 0.242 224 I C 2.365 178.406 176.117 -0.126 0.000 1.088 224 I CA 1.505 62.686 61.300 -0.198 0.000 1.357 224 I CB -0.345 37.546 38.000 -0.182 0.000 1.051 224 I HN 0.209 nan 8.210 nan 0.000 0.409 225 E N 0.345 120.580 120.200 0.058 0.000 2.204 225 E HA -0.258 4.089 4.350 -0.004 0.000 0.195 225 E C 1.922 178.560 176.600 0.063 0.000 0.990 225 E CA 0.870 57.348 56.400 0.130 0.000 0.821 225 E CB -0.082 29.731 29.700 0.189 0.000 0.750 225 E HN 0.597 nan 8.360 nan 0.000 0.477 226 Q N -0.003 119.812 119.800 0.023 0.000 2.444 226 Q HA 0.068 4.406 4.340 -0.004 0.000 0.206 226 Q C 0.289 176.288 176.000 -0.003 0.000 0.948 226 Q CA 0.068 55.879 55.803 0.013 0.000 0.946 226 Q CB 0.190 28.934 28.738 0.010 0.000 1.027 226 Q HN 0.260 nan 8.270 nan 0.000 0.513 227 L N 2.260 123.463 121.223 -0.033 0.000 3.634 227 L HA -0.202 4.136 4.340 -0.004 0.000 0.423 227 L C -0.438 176.407 176.870 -0.042 0.000 1.253 227 L CA 0.542 55.347 54.840 -0.057 0.000 0.885 227 L CB -1.827 40.217 42.059 -0.024 0.000 1.789 227 L HN 0.398 nan 8.230 nan 0.000 0.904 228 D N -0.013 120.368 120.400 -0.030 0.000 2.473 228 D HA 0.299 4.937 4.640 -0.004 0.000 0.253 228 D C -1.909 174.423 176.300 0.053 0.000 1.233 228 D CA -1.641 52.364 54.000 0.007 0.000 0.908 228 D CB 2.551 43.361 40.800 0.018 0.000 1.170 228 D HN -0.102 nan 8.370 nan 0.000 0.558 229 P HA -0.150 nan 4.420 nan 0.000 0.215 229 P C 1.699 179.081 177.300 0.136 0.000 1.153 229 P CA 0.474 63.638 63.100 0.106 0.000 0.853 229 P CB 0.496 32.232 31.700 0.061 0.000 0.788 230 V N 0.649 120.613 119.914 0.084 0.000 2.358 230 V HA -0.171 3.946 4.120 -0.004 0.000 0.246 230 V C 3.021 179.159 176.094 0.074 0.000 1.047 230 V CA 2.421 64.760 62.300 0.065 0.000 1.035 230 V CB -1.533 30.315 31.823 0.040 0.000 0.658 230 V HN 0.269 nan 8.190 nan 0.000 0.452 231 S N -0.642 115.110 115.700 0.086 0.000 2.406 231 S HA -0.159 4.308 4.470 -0.004 0.000 0.228 231 S C 1.931 176.618 174.600 0.146 0.000 1.020 231 S CA 1.151 59.405 58.200 0.091 0.000 0.965 231 S CB -0.444 62.799 63.200 0.072 0.000 0.798 231 S HN 0.506 nan 8.310 nan 0.000 0.488 232 F N 2.299 122.263 119.950 0.024 0.000 2.102 232 F HA 0.012 4.536 4.527 -0.005 0.000 0.298 232 F C 2.755 178.623 175.800 0.112 0.000 1.105 232 F CA 1.640 59.670 58.000 0.052 0.000 1.239 232 F CB -1.167 37.837 39.000 0.005 0.000 0.991 232 F HN 0.323 nan 8.300 nan 0.000 0.474 233 S N 0.069 115.776 115.700 0.012 0.000 2.359 233 S HA -0.263 4.204 4.470 -0.004 0.000 0.224 233 S C 1.870 176.401 174.600 -0.115 0.000 1.035 233 S CA 2.026 60.173 58.200 -0.089 0.000 1.018 233 S CB -0.781 62.426 63.200 0.011 0.000 0.876 233 S HN 0.642 nan 8.310 nan 0.000 0.448 234 N N -0.709 117.964 118.700 -0.045 0.000 2.104 234 N HA -0.174 4.563 4.740 -0.004 0.000 0.190 234 N C 1.716 177.175 175.510 -0.086 0.000 1.024 234 N CA 1.636 54.649 53.050 -0.061 0.000 0.853 234 N CB -0.399 38.079 38.487 -0.014 0.000 1.008 234 N HN 0.624 nan 8.380 nan 0.000 0.424 235 Y N 1.860 122.061 120.300 -0.165 0.000 2.165 235 Y HA -0.162 4.384 4.550 -0.005 0.000 0.286 235 Y C 1.860 177.621 175.900 -0.232 0.000 1.155 235 Y CA 1.307 59.334 58.100 -0.122 0.000 1.164 235 Y CB -0.318 38.097 38.460 -0.075 0.000 0.978 235 Y HN 0.012 nan 8.280 nan 0.000 0.513 236 L N 0.177 121.137 121.223 -0.439 0.000 2.056 236 L HA -0.208 4.130 4.340 -0.004 0.000 0.207 236 L C 2.430 178.936 176.870 -0.606 0.000 1.078 236 L CA 1.781 56.276 54.840 -0.575 0.000 0.749 236 L CB -0.509 41.256 42.059 -0.490 0.000 0.901 236 L HN 0.117 nan 8.230 nan 0.000 0.433 237 K N -0.183 119.934 120.400 -0.472 0.000 2.288 237 K HA -0.166 4.151 4.320 -0.004 0.000 0.201 237 K C 2.117 178.325 176.600 -0.653 0.000 1.048 237 K CA 0.854 56.852 56.287 -0.481 0.000 0.956 237 K CB 0.067 32.432 32.500 -0.226 0.000 0.746 237 K HN 0.160 nan 8.250 nan 0.000 0.461 238 K N -0.336 119.697 120.400 -0.611 0.000 2.098 238 K HA -0.077 4.240 4.320 -0.004 0.000 0.203 238 K C 0.963 177.052 176.600 -0.852 0.000 1.051 238 K CA 1.230 57.097 56.287 -0.699 0.000 0.957 238 K CB 0.224 32.264 32.500 -0.766 0.000 0.738 238 K HN 0.101 nan 8.250 nan 0.000 0.447 239 Y N -1.426 118.509 120.300 -0.609 0.000 2.430 239 Y HA 0.184 4.731 4.550 -0.005 0.000 0.254 239 Y C -0.256 175.478 175.900 -0.276 0.000 1.088 239 Y CA -0.051 57.746 58.100 -0.504 0.000 1.267 239 Y CB 0.410 38.494 38.460 -0.627 0.000 1.204 239 Y HN 0.173 nan 8.280 nan 0.000 0.515 240 H N -0.142 118.822 119.070 -0.177 0.000 2.820 240 H HA -0.248 4.306 4.556 -0.004 0.000 0.295 240 H C 0.300 175.422 175.328 -0.343 0.000 1.187 240 H CA 0.619 56.557 56.048 -0.183 0.000 1.144 240 H CB -1.829 27.907 29.762 -0.043 0.000 1.354 240 H HN 0.420 nan 8.280 nan 0.000 0.395 241 N N 1.242 119.760 118.700 -0.302 0.000 2.293 241 N HA -0.031 4.706 4.740 -0.004 0.000 0.253 241 N C 0.463 175.729 175.510 -0.408 0.000 1.248 241 N CA 0.790 53.634 53.050 -0.343 0.000 0.845 241 N CB 0.550 38.934 38.487 -0.173 0.000 1.073 241 N HN 0.401 nan 8.380 nan 0.000 0.464 242 T N 2.490 116.737 114.554 -0.512 0.000 4.309 242 T HA 0.244 4.591 4.350 -0.004 0.000 0.242 242 T C 0.538 175.144 174.700 -0.156 0.000 1.142 242 T CA -0.340 61.539 62.100 -0.369 0.000 1.042 242 T CB -0.937 67.687 68.868 -0.407 0.000 1.366 242 T HN 0.332 nan 8.240 nan 0.000 0.942 243 I N 1.482 121.955 120.570 -0.162 0.000 2.363 243 I HA 0.120 4.287 4.170 -0.004 0.000 0.292 243 I C 1.540 177.576 176.117 -0.134 0.000 1.075 243 I CA -0.807 60.389 61.300 -0.172 0.000 1.333 243 I CB 0.472 38.325 38.000 -0.245 0.000 1.415 243 I HN 0.512 nan 8.210 nan 0.000 0.502 244 C N 4.359 123.641 119.300 -0.030 0.000 2.413 244 C HA -0.122 4.335 4.460 -0.004 0.000 0.276 244 C C 2.039 177.045 174.990 0.027 0.000 1.236 244 C CA 1.226 60.273 59.018 0.049 0.000 1.735 244 C CB -0.978 26.985 27.740 0.372 0.000 2.031 244 C HN 0.983 nan 8.230 nan 0.000 0.474 245 G N 0.176 109.005 108.800 0.048 0.000 4.125 245 G HA2 0.233 4.191 3.960 -0.004 0.000 0.301 245 G HA3 0.233 4.191 3.960 -0.004 0.000 0.301 245 G C 1.175 176.071 174.900 -0.007 0.000 1.273 245 G CA -0.256 44.870 45.100 0.043 0.000 1.095 245 G HN 0.741 nan 8.290 nan 0.000 0.582 246 R N -0.971 119.490 120.500 -0.066 0.000 2.120 246 R HA -0.094 4.243 4.340 -0.004 0.000 0.234 246 R C 1.527 177.797 176.300 -0.050 0.000 1.123 246 R CA 1.091 57.173 56.100 -0.030 0.000 0.975 246 R CB -0.524 29.674 30.300 -0.169 0.000 0.866 246 R HN 0.357 nan 8.270 nan 0.000 0.446 247 H N 1.171 120.269 119.070 0.047 0.000 2.307 247 H HA 0.054 4.608 4.556 -0.004 0.000 0.303 247 H C -0.613 174.728 175.328 0.021 0.000 1.073 247 H CA 1.038 57.105 56.048 0.032 0.000 1.338 247 H CB -1.321 28.433 29.762 -0.013 0.000 1.389 247 H HN 0.210 nan 8.280 nan 0.000 0.503 248 P HA -0.137 nan 4.420 nan 0.000 0.216 248 P C 1.851 179.158 177.300 0.012 0.000 1.150 248 P CA 1.205 64.333 63.100 0.046 0.000 0.843 248 P CB -0.229 31.493 31.700 0.036 0.000 0.787 249 I N -0.626 119.938 120.570 -0.009 0.000 2.179 249 I HA -0.182 3.986 4.170 -0.004 0.000 0.242 249 I C 2.608 178.663 176.117 -0.103 0.000 1.088 249 I CA 1.924 63.154 61.300 -0.116 0.000 1.357 249 I CB -1.392 36.479 38.000 -0.214 0.000 1.051 249 I HN 0.008 nan 8.210 nan 0.000 0.409 250 G N 0.500 109.325 108.800 0.042 0.000 2.450 250 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.220 250 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.220 250 G C 1.708 176.654 174.900 0.076 0.000 1.130 250 G CA 0.841 46.004 45.100 0.105 0.000 0.760 250 G HN 0.251 nan 8.290 nan 0.000 0.557 251 V N 0.622 120.586 119.914 0.084 0.000 2.295 251 V HA -0.132 3.986 4.120 -0.004 0.000 0.246 251 V C 2.654 178.762 176.094 0.022 0.000 1.049 251 V CA 1.613 63.976 62.300 0.106 0.000 1.024 251 V CB -0.486 31.426 31.823 0.148 0.000 0.648 251 V HN 0.365 nan 8.190 nan 0.000 0.447 252 L N -0.281 120.910 121.223 -0.054 0.000 2.017 252 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 252 L C 2.208 178.995 176.870 -0.139 0.000 1.073 252 L CA 1.900 56.657 54.840 -0.138 0.000 0.745 252 L CB -0.555 41.412 42.059 -0.153 0.000 0.894 252 L HN 0.196 nan 8.230 nan 0.000 0.432 253 L N -0.430 120.712 121.223 -0.135 0.000 2.083 253 L HA -0.207 4.130 4.340 -0.004 0.000 0.209 253 L C 2.356 179.189 176.870 -0.062 0.000 1.083 253 L CA 1.133 55.897 54.840 -0.126 0.000 0.752 253 L CB -0.730 41.244 42.059 -0.141 0.000 0.899 253 L HN 0.412 nan 8.230 nan 0.000 0.433 254 N N 0.084 118.770 118.700 -0.024 0.000 2.142 254 N HA -0.118 4.620 4.740 -0.004 0.000 0.186 254 N C 1.915 177.417 175.510 -0.013 0.000 1.023 254 N CA 1.401 54.453 53.050 0.003 0.000 0.852 254 N CB -0.101 38.413 38.487 0.045 0.000 0.998 254 N HN 0.295 nan 8.380 nan 0.000 0.424 255 A N 1.608 124.409 122.820 -0.033 0.000 1.883 255 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 255 A C 2.327 179.858 177.584 -0.089 0.000 1.186 255 A CA 1.073 53.067 52.037 -0.072 0.000 0.624 255 A CB -0.751 18.148 19.000 -0.167 0.000 0.822 255 A HN 0.204 nan 8.150 nan 0.000 0.444 256 I N 0.228 120.739 120.570 -0.098 0.000 2.163 256 I HA -0.267 3.901 4.170 -0.004 0.000 0.243 256 I C 2.895 178.983 176.117 -0.048 0.000 1.085 256 I CA 1.946 63.200 61.300 -0.077 0.000 1.347 256 I CB -0.603 37.350 38.000 -0.078 0.000 1.044 256 I HN 0.569 nan 8.210 nan 0.000 0.408 257 T N -1.878 112.653 114.554 -0.038 0.000 2.867 257 T HA -0.202 4.145 4.350 -0.004 0.000 0.268 257 T C 1.723 176.410 174.700 -0.021 0.000 1.057 257 T CA 1.369 63.455 62.100 -0.023 0.000 1.136 257 T CB -0.293 68.567 68.868 -0.013 0.000 0.874 257 T HN 0.209 nan 8.240 nan 0.000 0.466 258 E N 1.570 121.755 120.200 -0.025 0.000 2.085 258 E HA -0.053 4.295 4.350 -0.004 0.000 0.194 258 E C 2.028 178.611 176.600 -0.028 0.000 0.994 258 E CA 1.230 57.615 56.400 -0.025 0.000 0.801 258 E CB -0.708 28.976 29.700 -0.026 0.000 0.743 258 E HN 0.637 nan 8.360 nan 0.000 0.453 259 L N -0.027 121.175 121.223 -0.035 0.000 2.109 259 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 259 L C 2.601 179.458 176.870 -0.021 0.000 1.086 259 L CA 1.126 55.946 54.840 -0.033 0.000 0.760 259 L CB -0.481 41.552 42.059 -0.044 0.000 0.910 259 L HN 0.195 nan 8.230 nan 0.000 0.437 260 Q N 0.177 119.966 119.800 -0.018 0.000 2.226 260 Q HA -0.228 4.109 4.340 -0.004 0.000 0.204 260 Q C 2.135 178.131 176.000 -0.008 0.000 0.975 260 Q CA 1.181 56.978 55.803 -0.009 0.000 0.866 260 Q CB -0.046 28.688 28.738 -0.007 0.000 0.915 260 Q HN 0.392 nan 8.270 nan 0.000 0.440 261 K N 0.914 121.307 120.400 -0.011 0.000 2.103 261 K HA -0.162 4.156 4.320 -0.004 0.000 0.207 261 K C 1.237 177.831 176.600 -0.010 0.000 1.048 261 K CA 1.479 57.759 56.287 -0.011 0.000 0.930 261 K CB -0.003 32.489 32.500 -0.013 0.000 0.716 261 K HN 0.272 nan 8.250 nan 0.000 0.444 262 N N -0.573 118.120 118.700 -0.012 0.000 2.467 262 N HA 0.035 4.773 4.740 -0.004 0.000 0.184 262 N C 0.284 175.790 175.510 -0.007 0.000 1.106 262 N CA 0.099 53.142 53.050 -0.011 0.000 0.892 262 N CB 0.649 39.127 38.487 -0.015 0.000 0.969 262 N HN 0.275 nan 8.380 nan 0.000 0.454 268 F N 1.836 121.753 119.950 -0.054 0.000 2.458 268 F HA 0.774 5.298 4.527 -0.005 0.000 0.336 268 F C -0.285 175.434 175.800 -0.135 0.000 1.114 268 F CA 0.072 57.991 58.000 -0.134 0.000 0.987 268 F CB 2.078 40.966 39.000 -0.186 0.000 1.130 268 F HN 0.773 nan 8.300 nan 0.000 0.458 269 S N 5.265 120.671 115.700 -0.491 0.000 2.521 269 S HA 0.531 4.999 4.470 -0.004 0.000 0.295 269 S C -1.078 173.260 174.600 -0.438 0.000 1.098 269 S CA -0.456 57.597 58.200 -0.246 0.000 0.999 269 S CB 1.069 64.174 63.200 -0.159 0.000 1.034 269 S HN 0.435 nan 8.310 nan 0.000 0.483 270 F N 2.071 122.022 119.950 0.002 0.000 2.375 270 F HA 0.383 4.908 4.527 -0.004 0.000 0.333 270 F C 0.843 176.613 175.800 -0.050 0.000 1.104 270 F CA -0.428 57.574 58.000 0.004 0.000 1.149 270 F CB 0.770 39.788 39.000 0.030 0.000 1.190 270 F HN 0.370 nan 8.300 nan 0.000 0.533 271 L N 1.798 123.099 121.223 0.131 0.000 2.993 271 L HA 0.284 4.622 4.340 -0.004 0.000 0.264 271 L C -0.586 176.262 176.870 -0.036 0.000 1.154 271 L CA 0.139 55.007 54.840 0.045 0.000 0.972 271 L CB -0.739 41.342 42.059 0.036 0.000 1.373 271 L HN 0.681 nan 8.230 nan 0.000 0.564 272 N N -1.023 117.655 118.700 -0.037 0.000 2.710 272 N HA 0.293 5.030 4.740 -0.004 0.000 0.257 272 N C -1.882 173.628 175.510 -0.001 0.000 1.140 272 N CA -0.442 52.491 53.050 -0.196 0.000 0.953 272 N CB 1.361 39.450 38.487 -0.664 0.000 1.664 272 N HN -0.058 nan 8.380 nan 0.000 0.497 273 Y N 1.811 122.024 120.300 -0.146 0.000 2.457 273 Y HA 0.818 5.366 4.550 -0.003 0.000 0.343 273 Y C -1.478 174.375 175.900 -0.079 0.000 0.994 273 Y CA -0.460 57.562 58.100 -0.130 0.000 1.031 273 Y CB 1.649 40.008 38.460 -0.168 0.000 1.246 273 Y HN 0.768 nan 8.280 nan 0.000 0.449 274 A N 4.913 127.311 122.820 -0.704 0.000 2.587 274 A HA 0.723 5.041 4.320 -0.004 0.000 0.293 274 A C -1.842 175.353 177.584 -0.649 0.000 1.087 274 A CA -0.915 50.848 52.037 -0.457 0.000 0.692 274 A CB 2.082 21.021 19.000 -0.102 0.000 1.291 274 A HN 0.747 nan 8.150 nan 0.000 0.407 275 Q N 0.192 119.762 119.800 -0.383 0.000 2.375 275 Q HA 0.421 4.759 4.340 -0.004 0.000 0.271 275 Q C 0.834 176.736 176.000 -0.164 0.000 1.074 275 Q CA -0.150 55.440 55.803 -0.356 0.000 0.808 275 Q CB 2.081 30.685 28.738 -0.224 0.000 1.327 275 Q HN 0.950 nan 8.270 nan 0.000 0.441 276 S N 0.231 115.831 115.700 -0.166 0.000 2.399 276 S HA -0.088 4.379 4.470 -0.004 0.000 0.231 276 S C 0.837 175.463 174.600 0.043 0.000 1.022 276 S CA 1.060 59.300 58.200 0.067 0.000 0.983 276 S CB -0.061 63.184 63.200 0.075 0.000 0.803 276 S HN 0.654 nan 8.310 nan 0.000 0.480 277 S N -0.739 114.946 115.700 -0.024 0.000 2.727 277 S HA 0.474 4.941 4.470 -0.004 0.000 0.278 277 S C -1.904 172.637 174.600 -0.098 0.000 1.186 277 S CA -1.149 57.025 58.200 -0.043 0.000 0.836 277 S CB 1.088 64.286 63.200 -0.004 0.000 1.186 277 S HN 0.255 nan 8.310 nan 0.000 0.499 278 Q N 0.455 120.163 119.800 -0.153 0.000 2.425 278 Q HA 0.442 4.780 4.340 -0.004 0.000 0.254 278 Q C -1.019 174.913 176.000 -0.115 0.000 1.032 278 Q CA -0.586 55.068 55.803 -0.249 0.000 0.798 278 Q CB 1.097 29.444 28.738 -0.653 0.000 1.210 278 Q HN 0.673 nan 8.270 nan 0.000 0.491 279 C N 2.079 121.331 119.300 -0.080 0.000 2.648 279 C HA 0.159 4.616 4.460 -0.004 0.000 0.419 279 C C 1.527 176.415 174.990 -0.170 0.000 1.352 279 C CA -0.078 58.839 59.018 -0.169 0.000 1.816 279 C CB -0.254 27.231 27.740 -0.426 0.000 2.598 279 C HN 0.902 nan 8.230 nan 0.000 0.598 280 R N 1.223 121.611 120.500 -0.187 0.000 2.507 280 R HA 0.132 4.469 4.340 -0.004 0.000 0.230 280 R C -0.033 176.056 176.300 -0.353 0.000 0.897 280 R CA 0.120 56.094 56.100 -0.210 0.000 1.006 280 R CB 0.230 30.494 30.300 -0.059 0.000 1.341 280 R HN 0.929 nan 8.270 nan 0.000 0.604 281 N N -2.181 116.330 118.700 -0.315 0.000 2.774 281 N HA 0.078 4.815 4.740 -0.004 0.000 0.264 281 N C -0.193 175.190 175.510 -0.211 0.000 1.415 281 N CA -0.924 51.914 53.050 -0.352 0.000 0.815 281 N CB -0.117 38.292 38.487 -0.130 0.000 1.514 281 N HN -0.131 nan 8.380 nan 0.000 0.523 282 W N -0.600 120.771 121.300 0.119 0.000 2.421 282 W HA -0.016 4.641 4.660 -0.005 0.000 0.270 282 W C 1.373 177.994 176.519 0.170 0.000 1.233 282 W CA 0.248 57.709 57.345 0.195 0.000 1.226 282 W CB -0.006 29.517 29.460 0.104 0.000 1.121 282 W HN 0.456 nan 8.180 nan 0.000 0.579 283 Q N -0.020 119.949 119.800 0.282 0.000 2.425 283 Q HA 0.031 4.368 4.340 -0.004 0.000 0.204 283 Q C -0.095 176.014 176.000 0.182 0.000 0.933 283 Q CA 0.807 56.725 55.803 0.191 0.000 0.939 283 Q CB -0.416 28.398 28.738 0.127 0.000 1.044 283 Q HN 0.244 nan 8.270 nan 0.000 0.513 284 D N 1.620 122.159 120.400 0.232 0.000 2.348 284 D HA 0.330 4.967 4.640 -0.004 0.000 0.249 284 D C 0.118 176.632 176.300 0.355 0.000 1.110 284 D CA 0.041 54.166 54.000 0.209 0.000 0.967 284 D CB 1.300 42.159 40.800 0.099 0.000 1.139 284 D HN 0.059 nan 8.370 nan 0.000 0.466 285 S N -1.197 114.675 115.700 0.286 0.000 2.556 285 S HA 0.753 5.220 4.470 -0.004 0.000 0.271 285 S C -0.857 173.931 174.600 0.314 0.000 1.135 285 S CA -0.794 57.651 58.200 0.407 0.000 0.858 285 S CB 1.715 65.092 63.200 0.296 0.000 1.114 285 S HN 0.475 nan 8.310 nan 0.000 0.468 286 S N 0.146 116.071 115.700 0.374 0.000 2.596 286 S HA 0.811 5.279 4.470 -0.004 0.000 0.270 286 S C -1.409 173.219 174.600 0.048 0.000 1.155 286 S CA -0.814 57.480 58.200 0.156 0.000 0.827 286 S CB 1.147 64.375 63.200 0.047 0.000 1.130 286 S HN 1.140 nan 8.310 nan 0.000 0.467 287 V N 1.688 121.474 119.914 -0.213 0.000 2.604 287 V HA 0.671 4.788 4.120 -0.004 0.000 0.305 287 V C -0.152 175.457 176.094 -0.807 0.000 1.043 287 V CA -0.589 61.370 62.300 -0.567 0.000 0.888 287 V CB 1.853 33.271 31.823 -0.675 0.000 0.995 287 V HN 0.994 nan 8.190 nan 0.000 0.429 288 S N 3.262 118.559 115.700 -0.671 0.000 2.578 288 S HA 0.790 5.258 4.470 -0.004 0.000 0.283 288 S C -1.236 172.971 174.600 -0.655 0.000 1.195 288 S CA -0.403 57.405 58.200 -0.653 0.000 1.050 288 S CB 0.891 63.981 63.200 -0.182 0.000 1.012 288 S HN 0.536 nan 8.310 nan 0.000 0.511 289 Y N 0.346 120.511 120.300 -0.225 0.000 2.462 289 Y HA 0.739 5.287 4.550 -0.004 0.000 0.346 289 Y C 0.130 175.943 175.900 -0.145 0.000 0.976 289 Y CA -1.125 56.927 58.100 -0.079 0.000 1.044 289 Y CB 1.538 39.945 38.460 -0.087 0.000 1.230 289 Y HN 0.795 nan 8.280 nan 0.000 0.455 290 A N 1.270 124.191 122.820 0.167 0.000 2.539 290 A HA 0.983 5.300 4.320 -0.004 0.000 0.296 290 A C -1.543 176.220 177.584 0.298 0.000 1.073 290 A CA -0.546 51.537 52.037 0.077 0.000 0.700 290 A CB 1.363 20.134 19.000 -0.381 0.000 1.296 290 A HN 1.051 nan 8.150 nan 0.000 0.405 291 A N 0.242 123.247 122.820 0.308 0.000 2.393 291 A HA 0.943 5.261 4.320 -0.004 0.000 0.306 291 A C -0.060 177.628 177.584 0.173 0.000 1.050 291 A CA 0.020 52.196 52.037 0.231 0.000 0.724 291 A CB 1.545 20.615 19.000 0.117 0.000 1.248 291 A HN 2.365 nan 8.150 nan 0.000 0.424 292 G N -0.549 108.216 108.800 -0.059 0.000 2.660 292 G HA2 0.832 4.789 3.960 -0.004 0.000 0.290 292 G HA3 0.832 4.789 3.960 -0.004 0.000 0.290 292 G C -1.071 173.391 174.900 -0.730 0.000 1.432 292 G CA 0.149 44.931 45.100 -0.530 0.000 0.807 292 G HN 1.853 nan 8.290 nan 0.000 0.485 293 A N -0.441 121.660 122.820 -1.199 0.000 2.449 293 A HA 0.758 5.076 4.320 -0.004 0.000 0.302 293 A C -1.497 175.436 177.584 -1.085 0.000 1.048 293 A CA -0.613 50.899 52.037 -0.875 0.000 0.708 293 A CB 1.983 20.707 19.000 -0.460 0.000 1.274 293 A HN 1.499 nan 8.150 nan 0.000 0.410 294 L N 1.714 122.646 121.223 -0.485 0.000 2.282 294 L HA 0.711 5.049 4.340 -0.004 0.000 0.288 294 L C -0.384 176.378 176.870 -0.180 0.000 1.033 294 L CA 0.525 55.266 54.840 -0.165 0.000 0.807 294 L CB 1.498 43.605 42.059 0.080 0.000 1.209 294 L HN 0.646 nan 8.230 nan 0.000 0.423 295 T N 4.429 118.862 114.554 -0.201 0.000 2.812 295 T HA 0.499 4.846 4.350 -0.004 0.000 0.282 295 T C -0.511 173.925 174.700 -0.440 0.000 0.990 295 T CA -0.470 61.448 62.100 -0.303 0.000 0.960 295 T CB 1.516 70.188 68.868 -0.327 0.000 0.948 295 T HN 0.310 nan 8.240 nan 0.000 0.438 296 V N 4.422 124.125 119.914 -0.352 0.000 2.498 296 V HA 0.332 4.449 4.120 -0.004 0.000 0.279 296 V C -0.060 175.799 176.094 -0.391 0.000 1.048 296 V CA -0.417 61.715 62.300 -0.281 0.000 0.967 296 V CB 0.329 32.078 31.823 -0.123 0.000 0.988 296 V HN 0.871 nan 8.190 nan 0.000 0.473 297 H N 0.000 119.061 119.070 -0.015 0.000 2.539 297 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 297 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 297 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496