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 2gtd_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 D N 5.041 125.406 120.400 -0.058 0.000 2.249 2 D HA 0.479 5.119 4.640 -0.001 0.000 0.246 2 D C -2.314 173.906 176.300 -0.135 0.000 1.114 2 D CA -0.701 53.252 54.000 -0.077 0.000 0.854 2 D CB 1.043 41.803 40.800 -0.066 0.000 1.132 2 D HN 0.334 nan 8.370 nan 0.000 0.461 3 P HA 0.217 nan 4.420 nan 0.000 0.276 3 P C -0.615 176.413 177.300 -0.453 0.000 1.230 3 P CA -0.351 62.539 63.100 -0.350 0.000 0.776 3 P CB 1.149 32.690 31.700 -0.265 0.000 0.888 4 M N 3.343 122.544 119.600 -0.666 0.000 2.277 4 M HA 0.325 4.805 4.480 -0.001 0.000 0.282 4 M C -1.919 173.982 176.300 -0.665 0.000 1.074 4 M CA -0.677 54.318 55.300 -0.508 0.000 0.954 4 M CB 1.707 34.169 32.600 -0.231 0.000 1.672 4 M HN 0.232 nan 8.290 nan 0.000 0.471 5 Y N 3.837 124.035 120.300 -0.170 0.000 2.364 5 Y HA 0.554 5.104 4.550 -0.001 0.000 0.340 5 Y C -0.596 175.279 175.900 -0.041 0.000 0.975 5 Y CA -0.893 57.063 58.100 -0.240 0.000 1.089 5 Y CB 1.587 39.834 38.460 -0.354 0.000 1.192 5 Y HN 0.588 nan 8.280 nan 0.000 0.454 6 L N 5.104 126.395 121.223 0.114 0.000 2.265 6 L HA 0.568 4.908 4.340 -0.001 0.000 0.288 6 L C -1.321 175.696 176.870 0.245 0.000 1.058 6 L CA -0.228 54.716 54.840 0.173 0.000 0.809 6 L CB 0.245 42.354 42.059 0.083 0.000 1.179 6 L HN 0.552 nan 8.230 nan 0.000 0.429 7 L N 6.016 127.393 121.223 0.257 0.000 2.322 7 L HA 0.705 5.045 4.340 -0.001 0.000 0.281 7 L C -0.896 176.010 176.870 0.060 0.000 1.014 7 L CA -0.905 54.052 54.840 0.196 0.000 0.815 7 L CB 1.896 44.099 42.059 0.240 0.000 1.247 7 L HN 0.288 nan 8.230 nan 0.000 0.421 8 V N 0.944 120.817 119.914 -0.069 0.000 2.588 8 V HA 0.349 4.468 4.120 -0.001 0.000 0.304 8 V C -1.077 174.860 176.094 -0.261 0.000 1.042 8 V CA -0.464 61.658 62.300 -0.296 0.000 0.877 8 V CB 2.122 33.753 31.823 -0.319 0.000 0.996 8 V HN 0.733 nan 8.190 nan 0.000 0.425 9 D N 3.734 123.947 120.400 -0.311 0.000 2.461 9 D HA 0.427 5.067 4.640 -0.001 0.000 0.240 9 D C -0.757 175.421 176.300 -0.203 0.000 1.094 9 D CA -0.242 53.640 54.000 -0.198 0.000 0.868 9 D CB 1.710 42.424 40.800 -0.143 0.000 1.062 9 D HN 0.268 nan 8.370 nan 0.000 0.530 10 V N 3.864 123.696 119.914 -0.137 0.000 2.368 10 V HA 0.699 4.819 4.120 -0.001 0.000 0.266 10 V C 1.206 177.274 176.094 -0.042 0.000 1.045 10 V CA -0.378 61.872 62.300 -0.082 0.000 0.899 10 V CB 0.886 32.702 31.823 -0.011 0.000 1.006 10 V HN 0.606 nan 8.190 nan 0.000 0.470 11 G N 2.883 111.664 108.800 -0.032 0.000 2.509 11 G HA2 0.281 4.241 3.960 -0.001 0.000 0.328 11 G HA3 0.281 4.241 3.960 -0.001 0.000 0.328 11 G C 0.597 175.484 174.900 -0.021 0.000 1.194 11 G CA -0.596 44.493 45.100 -0.017 0.000 0.967 11 G HN 0.508 nan 8.290 nan 0.000 0.488 12 N N -0.553 118.133 118.700 -0.024 0.000 2.223 12 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 12 N C 1.838 177.301 175.510 -0.079 0.000 1.016 12 N CA 1.696 54.722 53.050 -0.040 0.000 0.863 12 N CB 0.197 38.668 38.487 -0.026 0.000 0.983 12 N HN 0.436 nan 8.380 nan 0.000 0.429 13 T N -0.966 113.525 114.554 -0.105 0.000 3.056 13 T HA 0.117 4.466 4.350 -0.001 0.000 0.241 13 T C -0.101 174.299 174.700 -0.500 0.000 1.006 13 T CA 0.423 62.353 62.100 -0.283 0.000 1.115 13 T CB 0.350 69.081 68.868 -0.229 0.000 0.939 13 T HN 0.218 nan 8.240 nan 0.000 0.462 14 H N -0.365 118.691 119.070 -0.023 0.000 2.895 14 H HA 0.670 5.225 4.556 -0.001 0.000 0.373 14 H C -1.103 174.217 175.328 -0.013 0.000 1.174 14 H CA -0.637 55.403 56.048 -0.012 0.000 1.144 14 H CB 1.800 31.550 29.762 -0.020 0.000 1.793 14 H HN -0.025 nan 8.280 nan 0.000 0.551 15 S N 1.205 116.994 115.700 0.149 0.000 2.502 15 S HA 0.421 4.891 4.470 -0.001 0.000 0.304 15 S C -0.711 173.885 174.600 -0.007 0.000 1.097 15 S CA -0.804 57.398 58.200 0.002 0.000 1.045 15 S CB 1.520 64.718 63.200 -0.004 0.000 1.019 15 S HN 0.288 nan 8.310 nan 0.000 0.481 16 V N 3.897 123.703 119.914 -0.180 0.000 2.394 16 V HA 0.511 4.630 4.120 -0.001 0.000 0.282 16 V C -1.079 174.818 176.094 -0.327 0.000 1.031 16 V CA -0.416 61.829 62.300 -0.092 0.000 0.881 16 V CB 0.528 32.310 31.823 -0.068 0.000 0.982 16 V HN 0.768 nan 8.190 nan 0.000 0.451 17 F N 2.840 122.883 119.950 0.154 0.000 2.467 17 F HA 0.670 5.197 4.527 -0.000 0.000 0.336 17 F C 0.373 176.377 175.800 0.340 0.000 1.123 17 F CA -0.196 57.926 58.000 0.204 0.000 0.964 17 F CB 2.114 41.214 39.000 0.166 0.000 1.136 17 F HN 0.437 nan 8.300 nan 0.000 0.447 18 S N 3.970 119.915 115.700 0.408 0.000 2.549 18 S HA 0.776 5.245 4.470 -0.001 0.000 0.280 18 S C -1.422 173.419 174.600 0.402 0.000 1.109 18 S CA -0.597 57.836 58.200 0.387 0.000 0.905 18 S CB 0.956 64.301 63.200 0.242 0.000 1.081 18 S HN 0.399 nan 8.310 nan 0.000 0.477 19 I N 2.907 123.714 120.570 0.395 0.000 2.474 19 I HA 0.525 4.695 4.170 -0.001 0.000 0.294 19 I C 0.185 176.391 176.117 0.149 0.000 1.005 19 I CA -0.302 61.166 61.300 0.281 0.000 1.113 19 I CB 1.598 39.780 38.000 0.304 0.000 1.289 19 I HN 0.683 nan 8.210 nan 0.000 0.436 20 T N 4.019 118.619 114.554 0.076 0.000 2.916 20 T HA 0.387 4.736 4.350 -0.001 0.000 0.305 20 T C 0.454 175.117 174.700 -0.060 0.000 1.119 20 T CA -0.334 61.683 62.100 -0.139 0.000 1.008 20 T CB 1.504 70.070 68.868 -0.502 0.000 1.129 20 T HN 0.678 nan 8.240 nan 0.000 0.480 21 E N 1.043 121.160 120.200 -0.137 0.000 2.307 21 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 21 E C 0.456 177.037 176.600 -0.033 0.000 0.975 21 E CA 0.485 56.827 56.400 -0.096 0.000 0.878 21 E CB 0.421 30.056 29.700 -0.108 0.000 0.845 21 E HN 0.730 nan 8.360 nan 0.000 0.488 22 D N -1.603 118.693 120.400 -0.173 0.000 2.520 22 D HA 0.096 4.735 4.640 -0.001 0.000 0.223 22 D C 1.230 177.243 176.300 -0.479 0.000 1.186 22 D CA 0.509 54.398 54.000 -0.184 0.000 0.821 22 D CB 0.391 41.094 40.800 -0.161 0.000 1.072 22 D HN 0.123 nan 8.370 nan 0.000 0.518 23 G N 0.965 109.188 108.800 -0.960 0.000 2.155 23 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 23 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 23 G C 1.045 175.443 174.900 -0.837 0.000 0.983 23 G CA 0.827 44.956 45.100 -1.617 0.000 0.676 23 G HN 0.373 nan 8.290 nan 0.000 0.528 24 K N -0.921 119.062 120.400 -0.695 0.000 2.325 24 K HA 0.152 4.472 4.320 -0.001 0.000 0.203 24 K C 0.697 177.086 176.600 -0.353 0.000 1.128 24 K CA 0.846 56.935 56.287 -0.331 0.000 0.931 24 K CB 0.285 32.666 32.500 -0.198 0.000 1.125 24 K HN 0.263 nan 8.250 nan 0.000 0.487 25 T N 2.112 116.351 114.554 -0.526 0.000 2.794 25 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 25 T C -0.941 173.412 174.700 -0.579 0.000 0.987 25 T CA -0.381 61.514 62.100 -0.342 0.000 0.993 25 T CB 0.515 69.263 68.868 -0.200 0.000 0.939 25 T HN -0.159 nan 8.240 nan 0.000 0.449 26 F N 1.910 121.808 119.950 -0.088 0.000 2.518 26 F HA 0.537 5.063 4.527 -0.001 0.000 0.323 26 F C 0.674 176.397 175.800 -0.127 0.000 1.129 26 F CA -1.137 56.812 58.000 -0.086 0.000 0.920 26 F CB 1.610 40.563 39.000 -0.079 0.000 1.160 26 F HN 0.181 nan 8.300 nan 0.000 0.440 27 R N 2.915 123.415 120.500 -0.001 0.000 2.428 27 R HA 0.740 5.080 4.340 -0.001 0.000 0.294 27 R C -0.448 175.612 176.300 -0.400 0.000 1.000 27 R CA -0.908 55.038 56.100 -0.257 0.000 0.960 27 R CB 1.738 31.887 30.300 -0.252 0.000 1.076 27 R HN 0.785 nan 8.270 nan 0.000 0.475 28 R N 1.560 121.623 120.500 -0.728 0.000 2.774 28 R HA 0.512 4.852 4.340 -0.001 0.000 0.272 28 R C -1.407 174.477 176.300 -0.694 0.000 1.000 28 R CA -0.940 54.876 56.100 -0.473 0.000 0.906 28 R CB 1.827 32.036 30.300 -0.151 0.000 1.227 28 R HN 0.449 nan 8.270 nan 0.000 0.468 29 W N 0.757 122.110 121.300 0.089 0.000 3.118 29 W HA 0.518 5.178 4.660 -0.000 0.000 0.328 29 W C -0.673 175.918 176.519 0.119 0.000 1.239 29 W CA -0.857 56.538 57.345 0.084 0.000 1.176 29 W CB 2.567 32.077 29.460 0.084 0.000 1.433 29 W HN 0.514 nan 8.180 nan 0.000 0.562 30 R N 1.838 122.523 120.500 0.308 0.000 2.621 30 R HA 0.733 5.073 4.340 -0.001 0.000 0.284 30 R C -1.551 174.868 176.300 0.199 0.000 0.998 30 R CA -0.466 55.762 56.100 0.213 0.000 0.895 30 R CB 1.903 32.231 30.300 0.047 0.000 1.195 30 R HN 0.573 nan 8.270 nan 0.000 0.450 31 L N 1.774 123.145 121.223 0.246 0.000 2.350 31 L HA 0.476 4.816 4.340 -0.001 0.000 0.260 31 L C 0.038 177.031 176.870 0.206 0.000 1.015 31 L CA -1.109 53.829 54.840 0.163 0.000 0.821 31 L CB 2.362 44.490 42.059 0.115 0.000 1.370 31 L HN 0.771 nan 8.230 nan 0.000 0.416 32 S N -1.110 114.656 115.700 0.110 0.000 2.576 32 S HA 0.124 4.593 4.470 -0.001 0.000 0.276 32 S C 0.732 175.338 174.600 0.010 0.000 1.339 32 S CA -0.398 57.816 58.200 0.023 0.000 1.039 32 S CB 1.364 64.526 63.200 -0.064 0.000 0.902 32 S HN 0.652 nan 8.310 nan 0.000 0.516 33 T N 2.724 117.254 114.554 -0.040 0.000 2.770 33 T HA 0.344 4.694 4.350 -0.001 0.000 0.263 33 T C 1.218 175.914 174.700 -0.005 0.000 1.039 33 T CA 1.171 63.272 62.100 0.001 0.000 1.142 33 T CB -1.262 67.589 68.868 -0.029 0.000 0.868 33 T HN 1.547 nan 8.240 nan 0.000 0.435 34 G N 0.232 109.002 108.800 -0.050 0.000 2.681 34 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.220 34 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.220 34 G C -0.839 174.018 174.900 -0.072 0.000 1.353 34 G CA -0.548 44.530 45.100 -0.036 0.000 0.872 34 G HN 0.637 nan 8.290 nan 0.000 0.557 35 V N -0.592 119.274 119.914 -0.081 0.000 2.841 35 V HA 0.668 4.787 4.120 -0.001 0.000 0.310 35 V C 0.767 176.799 176.094 -0.102 0.000 1.090 35 V CA 0.502 62.649 62.300 -0.255 0.000 0.930 35 V CB 1.414 32.991 31.823 -0.411 0.000 1.014 35 V HN 1.590 nan 8.190 nan 0.000 0.425 36 F N 0.313 120.287 119.950 0.041 0.000 3.034 36 F HA -0.230 4.296 4.527 -0.000 0.000 0.286 36 F C 1.052 176.884 175.800 0.055 0.000 0.804 36 F CA 0.862 58.888 58.000 0.044 0.000 1.161 36 F CB -0.692 38.330 39.000 0.036 0.000 1.317 36 F HN 0.661 nan 8.300 nan 0.000 0.453 37 Q N 1.441 121.352 119.800 0.185 0.000 2.392 37 Q HA 0.345 4.685 4.340 -0.001 0.000 0.262 37 Q C 0.692 176.783 176.000 0.153 0.000 1.003 37 Q CA 0.667 56.565 55.803 0.157 0.000 0.888 37 Q CB 1.093 29.912 28.738 0.135 0.000 1.260 37 Q HN 0.314 nan 8.270 nan 0.000 0.435 38 T N -1.088 113.546 114.554 0.133 0.000 2.938 38 T HA 0.216 4.565 4.350 -0.001 0.000 0.285 38 T C 0.968 175.765 174.700 0.162 0.000 1.028 38 T CA -0.436 61.748 62.100 0.141 0.000 1.005 38 T CB 1.110 70.048 68.868 0.117 0.000 1.157 38 T HN 0.740 nan 8.240 nan 0.000 0.550 39 E N 0.742 121.076 120.200 0.223 0.000 2.106 39 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 39 E C 0.837 177.683 176.600 0.410 0.000 0.984 39 E CA 1.392 58.012 56.400 0.367 0.000 0.806 39 E CB -0.566 29.389 29.700 0.425 0.000 0.750 39 E HN 0.675 nan 8.360 nan 0.000 0.458 40 D N 1.358 121.930 120.400 0.287 0.000 2.144 40 D HA -0.127 4.513 4.640 -0.001 0.000 0.200 40 D C 1.894 178.257 176.300 0.105 0.000 0.978 40 D CA 1.050 55.196 54.000 0.243 0.000 0.833 40 D CB -0.204 40.686 40.800 0.150 0.000 0.961 40 D HN 0.397 nan 8.370 nan 0.000 0.470 41 E N -0.023 120.190 120.200 0.021 0.000 2.077 41 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 41 E C 2.044 178.456 176.600 -0.315 0.000 0.989 41 E CA 0.366 56.660 56.400 -0.176 0.000 0.800 41 E CB 0.004 29.660 29.700 -0.075 0.000 0.746 41 E HN 0.029 nan 8.360 nan 0.000 0.452 42 L N 0.195 121.358 121.223 -0.100 0.000 2.017 42 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 42 L C 2.044 178.778 176.870 -0.227 0.000 1.073 42 L CA 1.701 56.423 54.840 -0.197 0.000 0.745 42 L CB -0.793 41.074 42.059 -0.321 0.000 0.894 42 L HN 0.209 nan 8.230 nan 0.000 0.432 43 F N -0.495 119.371 119.950 -0.140 0.000 2.095 43 F HA -0.278 4.249 4.527 -0.001 0.000 0.298 43 F C 2.827 178.503 175.800 -0.206 0.000 1.104 43 F CA 1.970 59.875 58.000 -0.159 0.000 1.232 43 F CB -0.646 37.950 39.000 -0.673 0.000 0.987 43 F HN 0.221 nan 8.300 nan 0.000 0.475 44 S N -0.766 114.873 115.700 -0.101 0.000 2.370 44 S HA -0.284 4.186 4.470 -0.001 0.000 0.226 44 S C 1.899 176.354 174.600 -0.242 0.000 1.033 44 S CA 1.961 60.048 58.200 -0.189 0.000 1.011 44 S CB -0.719 62.367 63.200 -0.190 0.000 0.852 44 S HN 0.699 nan 8.310 nan 0.000 0.457 45 H N 0.139 119.102 119.070 -0.180 0.000 2.389 45 H HA 0.107 4.662 4.556 -0.001 0.000 0.299 45 H C 1.989 177.133 175.328 -0.307 0.000 1.081 45 H CA 1.509 57.432 56.048 -0.208 0.000 1.345 45 H CB -0.041 29.600 29.762 -0.202 0.000 1.393 45 H HN 0.307 nan 8.280 nan 0.000 0.520 46 L N -0.665 120.368 121.223 -0.316 0.000 2.341 46 L HA -0.083 4.257 4.340 -0.001 0.000 0.214 46 L C 2.318 178.908 176.870 -0.468 0.000 1.115 46 L CA 0.582 55.142 54.840 -0.466 0.000 0.820 46 L CB -0.283 41.460 42.059 -0.527 0.000 0.944 46 L HN 0.359 nan 8.230 nan 0.000 0.452 47 H N 1.522 120.244 119.070 -0.579 0.000 2.265 47 H HA -0.154 4.402 4.556 -0.000 0.000 0.293 47 H C -0.658 174.462 175.328 -0.346 0.000 1.089 47 H CA 2.421 58.129 56.048 -0.568 0.000 1.244 47 H CB -0.649 28.736 29.762 -0.628 0.000 1.355 47 H HN 0.113 nan 8.280 nan 0.000 0.485 48 P HA -0.044 nan 4.420 nan 0.000 0.241 48 P C 1.042 178.235 177.300 -0.179 0.000 1.191 48 P CA 0.888 63.926 63.100 -0.103 0.000 0.771 48 P CB 0.239 31.927 31.700 -0.020 0.000 0.929 49 L N -1.026 120.002 121.223 -0.326 0.000 2.145 49 L HA 0.059 4.398 4.340 -0.001 0.000 0.201 49 L C 2.537 179.021 176.870 -0.644 0.000 1.075 49 L CA 0.827 55.376 54.840 -0.484 0.000 0.773 49 L CB -0.694 40.857 42.059 -0.848 0.000 0.936 49 L HN -0.143 nan 8.230 nan 0.000 0.451 50 L N -0.542 120.244 121.223 -0.728 0.000 2.313 50 L HA 0.122 4.462 4.340 -0.001 0.000 0.214 50 L C 1.706 178.405 176.870 -0.285 0.000 1.119 50 L CA 0.477 54.977 54.840 -0.566 0.000 0.809 50 L CB -1.135 40.639 42.059 -0.474 0.000 0.933 50 L HN 0.447 nan 8.230 nan 0.000 0.449 51 G N 1.348 109.958 108.800 -0.317 0.000 2.652 51 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.318 51 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.318 51 G C 0.503 175.282 174.900 -0.202 0.000 1.295 51 G CA 0.668 45.623 45.100 -0.243 0.000 0.999 51 G HN 0.297 nan 8.290 nan 0.000 0.548 52 D N 0.894 121.231 120.400 -0.105 0.000 2.263 52 D HA 0.101 4.740 4.640 -0.001 0.000 0.208 52 D C 2.676 178.952 176.300 -0.039 0.000 0.971 52 D CA 1.782 55.744 54.000 -0.064 0.000 0.867 52 D CB -0.713 40.069 40.800 -0.030 0.000 0.929 52 D HN 0.780 nan 8.370 nan 0.000 0.492 53 A N 0.480 123.281 122.820 -0.032 0.000 2.019 53 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 53 A C 2.125 179.721 177.584 0.021 0.000 1.164 53 A CA 1.253 53.290 52.037 0.000 0.000 0.644 53 A CB -0.505 18.516 19.000 0.034 0.000 0.805 53 A HN 0.173 nan 8.150 nan 0.000 0.449 54 M N -0.035 119.564 119.600 -0.001 0.000 2.106 54 M HA -0.194 4.285 4.480 -0.001 0.000 0.259 54 M C 1.929 178.370 176.300 0.236 0.000 1.068 54 M CA 1.773 57.148 55.300 0.125 0.000 1.100 54 M CB -0.244 32.362 32.600 0.009 0.000 1.351 54 M HN 0.379 nan 8.290 nan 0.000 0.404 55 R N -1.001 119.566 120.500 0.112 0.000 2.307 55 R HA -0.053 4.286 4.340 -0.001 0.000 0.199 55 R C 1.410 177.767 176.300 0.095 0.000 1.000 55 R CA 0.845 57.011 56.100 0.110 0.000 1.023 55 R CB -0.085 30.248 30.300 0.054 0.000 0.908 55 R HN 0.402 nan 8.270 nan 0.000 0.473 56 E N 0.391 120.631 120.200 0.066 0.000 2.452 56 E HA 0.135 4.485 4.350 -0.001 0.000 0.197 56 E C -0.100 176.489 176.600 -0.019 0.000 1.022 56 E CA -0.101 56.307 56.400 0.013 0.000 0.890 56 E CB 0.389 30.080 29.700 -0.016 0.000 0.918 56 E HN 0.117 nan 8.360 nan 0.000 0.496 57 I N 1.771 122.349 120.570 0.013 0.000 2.741 57 I HA -0.120 4.050 4.170 -0.001 0.000 0.288 57 I C 1.166 177.220 176.117 -0.105 0.000 1.192 57 I CA 0.336 61.576 61.300 -0.099 0.000 1.426 57 I CB 0.597 38.463 38.000 -0.223 0.000 1.367 57 I HN -0.076 nan 8.210 nan 0.000 0.563 58 K N 4.288 124.565 120.400 -0.205 0.000 2.399 58 K HA 0.335 4.654 4.320 -0.001 0.000 0.196 58 K C 0.416 176.939 176.600 -0.128 0.000 1.103 58 K CA 0.117 56.303 56.287 -0.168 0.000 0.986 58 K CB 1.030 33.377 32.500 -0.255 0.000 0.952 58 K HN 0.755 nan 8.250 nan 0.000 0.541 59 G N 0.511 109.206 108.800 -0.177 0.000 2.733 59 G HA2 0.653 4.613 3.960 -0.001 0.000 0.297 59 G HA3 0.653 4.613 3.960 -0.001 0.000 0.297 59 G C -1.385 173.568 174.900 0.089 0.000 1.422 59 G CA -0.547 44.553 45.100 -0.001 0.000 0.942 59 G HN -0.030 nan 8.290 nan 0.000 0.510 60 I N 1.064 121.828 120.570 0.323 0.000 2.478 60 I HA 0.577 4.747 4.170 -0.001 0.000 0.287 60 I C 0.268 176.545 176.117 0.266 0.000 1.042 60 I CA -0.794 60.644 61.300 0.230 0.000 1.067 60 I CB 2.466 40.485 38.000 0.031 0.000 1.233 60 I HN 0.651 nan 8.210 nan 0.000 0.431 61 G N 5.258 114.198 108.800 0.233 0.000 2.513 61 G HA2 0.712 4.672 3.960 -0.001 0.000 0.317 61 G HA3 0.712 4.672 3.960 -0.001 0.000 0.317 61 G C -1.335 173.476 174.900 -0.148 0.000 1.277 61 G CA -0.449 44.615 45.100 -0.059 0.000 0.955 61 G HN 0.309 nan 8.290 nan 0.000 0.484 62 V N 0.679 120.397 119.914 -0.327 0.000 2.638 62 V HA 0.774 4.894 4.120 -0.001 0.000 0.306 62 V C 0.026 176.010 176.094 -0.183 0.000 1.052 62 V CA -0.893 61.207 62.300 -0.333 0.000 0.885 62 V CB 1.669 33.059 31.823 -0.723 0.000 0.999 62 V HN 1.172 nan 8.190 nan 0.000 0.424 63 A N 2.878 125.628 122.820 -0.117 0.000 2.287 63 A HA 0.867 5.187 4.320 -0.001 0.000 0.317 63 A C -0.259 177.315 177.584 -0.016 0.000 1.220 63 A CA -0.462 51.531 52.037 -0.073 0.000 0.835 63 A CB 1.509 20.440 19.000 -0.115 0.000 1.180 63 A HN 0.865 nan 8.150 nan 0.000 0.500 64 S N 1.498 117.230 115.700 0.054 0.000 2.571 64 S HA 0.475 4.945 4.470 -0.001 0.000 0.284 64 S C 0.087 174.694 174.600 0.011 0.000 1.128 64 S CA 0.017 58.259 58.200 0.070 0.000 0.970 64 S CB 1.425 64.755 63.200 0.216 0.000 1.039 64 S HN 1.685 nan 8.310 nan 0.000 0.485 65 V N 2.526 122.433 119.914 -0.012 0.000 3.271 65 V HA 0.529 4.648 4.120 -0.001 0.000 0.327 65 V C -0.444 175.635 176.094 -0.026 0.000 1.389 65 V CA -0.197 62.085 62.300 -0.031 0.000 1.156 65 V CB 0.437 32.237 31.823 -0.039 0.000 1.103 65 V HN 0.524 nan 8.190 nan 0.000 0.453 66 V N 1.520 121.427 119.914 -0.011 0.000 2.320 66 V HA 0.377 4.496 4.120 -0.001 0.000 0.268 66 V C -1.589 174.497 176.094 -0.013 0.000 1.021 66 V CA -1.030 61.261 62.300 -0.015 0.000 0.813 66 V CB 1.189 33.006 31.823 -0.010 0.000 1.054 66 V HN 0.215 nan 8.190 nan 0.000 0.444 67 P HA -0.119 nan 4.420 nan 0.000 0.218 67 P C 1.775 179.050 177.300 -0.041 0.000 1.148 67 P CA 1.370 64.433 63.100 -0.062 0.000 0.822 67 P CB 0.175 31.831 31.700 -0.074 0.000 0.784 68 T N -0.225 114.314 114.554 -0.025 0.000 2.737 68 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 68 T C 1.594 176.308 174.700 0.024 0.000 1.040 68 T CA 1.243 63.339 62.100 -0.007 0.000 1.142 68 T CB -0.553 68.300 68.868 -0.025 0.000 0.861 68 T HN 0.208 nan 8.240 nan 0.000 0.456 69 Q N 0.792 120.613 119.800 0.036 0.000 2.435 69 Q HA 0.115 4.454 4.340 -0.001 0.000 0.207 69 Q C 1.870 177.958 176.000 0.146 0.000 0.956 69 Q CA 0.434 56.289 55.803 0.087 0.000 0.917 69 Q CB -0.378 28.412 28.738 0.086 0.000 0.997 69 Q HN 0.498 nan 8.270 nan 0.000 0.497 70 N N 0.472 119.232 118.700 0.099 0.000 2.188 70 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 70 N C 1.846 177.468 175.510 0.188 0.000 1.018 70 N CA 1.866 54.997 53.050 0.135 0.000 0.858 70 N CB -0.436 37.901 38.487 -0.249 0.000 0.989 70 N HN 0.453 nan 8.380 nan 0.000 0.426 71 T N -1.776 112.842 114.554 0.106 0.000 2.867 71 T HA -0.020 4.329 4.350 -0.001 0.000 0.268 71 T C 2.042 176.859 174.700 0.196 0.000 1.057 71 T CA 0.879 63.057 62.100 0.131 0.000 1.136 71 T CB -0.670 68.247 68.868 0.082 0.000 0.874 71 T HN -0.085 nan 8.240 nan 0.000 0.466 72 V N 1.963 121.998 119.914 0.202 0.000 2.295 72 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 72 V C 2.773 179.058 176.094 0.320 0.000 1.049 72 V CA 1.247 63.685 62.300 0.230 0.000 1.024 72 V CB -0.648 31.290 31.823 0.191 0.000 0.648 72 V HN 0.440 nan 8.190 nan 0.000 0.447 73 I N -0.340 120.440 120.570 0.351 0.000 2.226 73 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 73 I C 2.645 179.046 176.117 0.474 0.000 1.100 73 I CA 1.373 62.926 61.300 0.422 0.000 1.374 73 I CB -1.249 36.985 38.000 0.391 0.000 1.057 73 I HN 0.359 nan 8.210 nan 0.000 0.413 74 E N 1.179 121.663 120.200 0.474 0.000 2.038 74 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 74 E C 2.372 179.155 176.600 0.306 0.000 1.000 74 E CA 1.343 57.988 56.400 0.409 0.000 0.803 74 E CB -0.167 29.747 29.700 0.356 0.000 0.750 74 E HN 0.453 nan 8.360 nan 0.000 0.448 75 R N -0.526 120.141 120.500 0.278 0.000 2.081 75 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 75 R C 2.357 178.810 176.300 0.255 0.000 1.131 75 R CA 1.326 57.552 56.100 0.210 0.000 0.960 75 R CB -0.486 29.924 30.300 0.183 0.000 0.856 75 R HN 0.157 nan 8.270 nan 0.000 0.436 76 F N 1.434 121.530 119.950 0.242 0.000 2.095 76 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 76 F C 2.115 178.170 175.800 0.425 0.000 1.104 76 F CA 1.796 60.014 58.000 0.363 0.000 1.232 76 F CB -0.289 38.926 39.000 0.359 0.000 0.987 76 F HN -0.132 nan 8.300 nan 0.000 0.475 77 S N 0.387 116.270 115.700 0.306 0.000 2.368 77 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 77 S C 1.867 176.559 174.600 0.154 0.000 1.030 77 S CA 1.275 59.620 58.200 0.243 0.000 0.999 77 S CB -0.415 62.926 63.200 0.235 0.000 0.844 77 S HN 0.491 nan 8.310 nan 0.000 0.459 78 Q N 1.198 121.046 119.800 0.081 0.000 2.046 78 Q HA -0.028 4.312 4.340 -0.001 0.000 0.200 78 Q C 2.225 178.034 176.000 -0.318 0.000 0.975 78 Q CA 1.186 56.968 55.803 -0.036 0.000 0.836 78 Q CB -0.374 28.375 28.738 0.019 0.000 0.896 78 Q HN 0.537 nan 8.270 nan 0.000 0.428 79 K N -0.219 119.980 120.400 -0.335 0.000 2.062 79 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 79 K C 1.568 177.646 176.600 -0.871 0.000 1.051 79 K CA 0.928 56.840 56.287 -0.625 0.000 0.941 79 K CB 0.041 32.156 32.500 -0.643 0.000 0.719 79 K HN 0.123 nan 8.250 nan 0.000 0.440 80 Y N -1.517 118.422 120.300 -0.601 0.000 2.482 80 Y HA 0.092 4.642 4.550 -0.001 0.000 0.270 80 Y C 0.650 175.896 175.900 -1.090 0.000 1.152 80 Y CA 0.163 57.713 58.100 -0.916 0.000 1.292 80 Y CB 0.611 38.380 38.460 -1.152 0.000 1.070 80 Y HN 0.025 nan 8.280 nan 0.000 0.528 81 F N -3.454 116.371 119.950 -0.208 0.000 2.925 81 F HA 0.219 4.746 4.527 -0.000 0.000 0.359 81 F C 0.059 175.857 175.800 -0.004 0.000 1.038 81 F CA -0.645 57.308 58.000 -0.079 0.000 1.130 81 F CB -0.157 38.806 39.000 -0.062 0.000 1.093 81 F HN -0.140 nan 8.300 nan 0.000 0.561 82 H N 0.848 119.983 119.070 0.107 0.000 2.626 82 H HA -0.150 4.406 4.556 -0.001 0.000 0.317 82 H C -0.499 174.895 175.328 0.110 0.000 1.140 82 H CA 0.484 56.577 56.048 0.075 0.000 1.134 82 H CB -1.596 28.185 29.762 0.033 0.000 1.486 82 H HN 0.213 nan 8.280 nan 0.000 0.417 83 I N 0.038 120.726 120.570 0.197 0.000 2.474 83 I HA 0.201 4.371 4.170 -0.001 0.000 0.294 83 I C 0.308 176.515 176.117 0.149 0.000 1.005 83 I CA -0.586 60.811 61.300 0.162 0.000 1.113 83 I CB 1.932 40.004 38.000 0.121 0.000 1.289 83 I HN 0.207 nan 8.210 nan 0.000 0.436 84 S N 7.726 123.512 115.700 0.143 0.000 2.416 84 S HA 0.379 4.849 4.470 -0.001 0.000 0.287 84 S C -2.169 172.503 174.600 0.120 0.000 1.139 84 S CA -1.356 56.934 58.200 0.151 0.000 1.058 84 S CB 0.280 63.568 63.200 0.146 0.000 0.967 84 S HN 0.299 nan 8.310 nan 0.000 0.495 85 P HA 0.240 nan 4.420 nan 0.000 0.275 85 P C -0.637 176.521 177.300 -0.237 0.000 1.228 85 P CA -0.480 62.550 63.100 -0.117 0.000 0.786 85 P CB 0.437 31.959 31.700 -0.297 0.000 0.927 86 I N 1.700 122.096 120.570 -0.289 0.000 2.353 86 I HA 0.241 4.410 4.170 -0.001 0.000 0.293 86 I C -0.119 175.797 176.117 -0.336 0.000 0.992 86 I CA -0.497 60.689 61.300 -0.191 0.000 1.268 86 I CB 0.398 38.266 38.000 -0.220 0.000 1.387 86 I HN 0.381 nan 8.210 nan 0.000 0.478 87 W N 5.020 126.336 121.300 0.026 0.000 2.376 87 W HA 0.475 5.134 4.660 -0.001 0.000 0.312 87 W C -0.159 176.259 176.519 -0.168 0.000 1.060 87 W CA -0.759 56.558 57.345 -0.047 0.000 1.221 87 W CB 1.401 30.840 29.460 -0.035 0.000 1.281 87 W HN 0.116 nan 8.180 nan 0.000 0.456 88 V N 4.675 124.474 119.914 -0.192 0.000 2.572 88 V HA 0.204 4.323 4.120 -0.001 0.000 0.291 88 V C 0.338 176.092 176.094 -0.568 0.000 1.039 88 V CA -0.170 61.652 62.300 -0.797 0.000 1.055 88 V CB 0.447 31.889 31.823 -0.635 0.000 0.969 88 V HN 0.528 nan 8.190 nan 0.000 0.482 89 K N 2.490 122.433 120.400 -0.762 0.000 2.575 89 K HA 0.656 4.975 4.320 -0.001 0.000 0.279 89 K C -0.815 175.541 176.600 -0.406 0.000 0.969 89 K CA -0.749 55.289 56.287 -0.415 0.000 0.868 89 K CB 2.103 34.488 32.500 -0.191 0.000 1.457 89 K HN 0.697 nan 8.250 nan 0.000 0.426 90 A N 2.655 125.150 122.820 -0.543 0.000 2.476 90 A HA 0.146 4.466 4.320 -0.001 0.000 0.275 90 A C -0.456 176.914 177.584 -0.356 0.000 1.133 90 A CA 0.576 52.071 52.037 -0.903 0.000 0.797 90 A CB -0.180 17.959 19.000 -1.434 0.000 1.081 90 A HN 0.531 nan 8.150 nan 0.000 0.510 91 K N 3.250 123.695 120.400 0.076 0.000 2.323 91 K HA 0.210 4.530 4.320 -0.001 0.000 0.259 91 K C -0.427 176.403 176.600 0.382 0.000 0.947 91 K CA -0.434 56.000 56.287 0.245 0.000 0.819 91 K CB 0.779 33.482 32.500 0.338 0.000 1.109 91 K HN 0.860 nan 8.250 nan 0.000 0.429 92 N N 1.865 120.724 118.700 0.265 0.000 2.447 92 N HA 0.017 4.757 4.740 -0.001 0.000 0.263 92 N C 0.570 176.175 175.510 0.158 0.000 1.226 92 N CA 1.134 54.323 53.050 0.232 0.000 0.906 92 N CB 0.575 39.152 38.487 0.150 0.000 1.060 92 N HN 0.920 nan 8.380 nan 0.000 0.468 93 G N 1.460 110.338 108.800 0.130 0.000 2.316 93 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.203 93 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.203 93 G C -0.086 174.850 174.900 0.060 0.000 0.999 93 G CA -0.321 44.820 45.100 0.069 0.000 0.649 93 G HN 0.658 nan 8.290 nan 0.000 0.489 94 C N 2.090 121.470 119.300 0.133 0.000 2.653 94 C HA 0.698 5.157 4.460 -0.001 0.000 0.291 94 C C 0.763 175.830 174.990 0.128 0.000 1.064 94 C CA 0.171 59.273 59.018 0.139 0.000 1.469 94 C CB -1.027 26.833 27.740 0.200 0.000 1.861 94 C HN 1.645 nan 8.230 nan 0.000 0.434 95 V N 3.727 123.584 119.914 -0.095 0.000 3.576 95 V HA -0.158 3.962 4.120 -0.001 0.000 0.511 95 V C -0.087 175.656 176.094 -0.584 0.000 0.682 95 V CA 0.830 62.885 62.300 -0.407 0.000 2.064 95 V CB -0.289 31.105 31.823 -0.715 0.000 2.487 95 V HN 0.995 nan 8.190 nan 0.000 0.511 96 K N 4.158 124.276 120.400 -0.470 0.000 2.234 96 K HA 0.421 4.741 4.320 -0.001 0.000 0.282 96 K C -0.781 175.554 176.600 -0.440 0.000 1.039 96 K CA -0.194 55.906 56.287 -0.310 0.000 0.928 96 K CB 0.663 33.087 32.500 -0.126 0.000 1.039 96 K HN 0.500 nan 8.250 nan 0.000 0.470 97 W N 4.679 126.048 121.300 0.116 0.000 2.243 97 W HA 0.273 4.933 4.660 -0.001 0.000 0.331 97 W C 0.237 176.836 176.519 0.135 0.000 0.895 97 W CA -0.634 56.815 57.345 0.174 0.000 1.580 97 W CB 0.386 29.927 29.460 0.135 0.000 1.568 97 W HN 0.597 nan 8.180 nan 0.000 0.372 98 N N 3.240 122.066 118.700 0.209 0.000 3.243 98 N HA 0.142 4.882 4.740 -0.001 0.000 0.310 98 N C -0.452 175.106 175.510 0.080 0.000 1.313 98 N CA -0.007 53.105 53.050 0.103 0.000 1.204 98 N CB 0.069 38.568 38.487 0.020 0.000 1.483 98 N HN 0.232 nan 8.380 nan 0.000 0.553 99 V N -2.222 117.788 119.914 0.160 0.000 3.158 99 V HA 0.387 4.506 4.120 -0.001 0.000 0.311 99 V C 1.138 177.297 176.094 0.108 0.000 1.181 99 V CA -0.973 61.396 62.300 0.115 0.000 1.054 99 V CB 1.624 33.552 31.823 0.176 0.000 1.085 99 V HN 0.010 nan 8.190 nan 0.000 0.446 100 K N 0.432 120.877 120.400 0.075 0.000 2.009 100 K HA -0.067 4.252 4.320 -0.001 0.000 0.210 100 K C 0.488 177.121 176.600 0.055 0.000 1.049 100 K CA 2.155 58.475 56.287 0.055 0.000 0.929 100 K CB -0.133 32.389 32.500 0.038 0.000 0.714 100 K HN 0.735 nan 8.250 nan 0.000 0.440 101 N N -0.255 118.477 118.700 0.054 0.000 2.648 101 N HA 0.165 4.905 4.740 -0.001 0.000 0.261 101 N C -2.515 173.006 175.510 0.019 0.000 1.138 101 N CA -2.008 51.060 53.050 0.030 0.000 0.804 101 N CB 1.471 39.963 38.487 0.009 0.000 1.237 101 N HN -0.253 nan 8.380 nan 0.000 0.532 102 P HA -0.168 nan 4.420 nan 0.000 0.217 102 P C 1.225 178.411 177.300 -0.189 0.000 1.148 102 P CA 1.331 64.394 63.100 -0.062 0.000 0.834 102 P CB 0.232 31.903 31.700 -0.047 0.000 0.783 103 S N -1.071 114.552 115.700 -0.128 0.000 2.507 103 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 103 S C 1.622 176.145 174.600 -0.129 0.000 0.988 103 S CA 0.818 58.933 58.200 -0.142 0.000 0.944 103 S CB -0.832 62.313 63.200 -0.091 0.000 0.762 103 S HN 0.233 nan 8.310 nan 0.000 0.526 104 E N 0.980 121.122 120.200 -0.097 0.000 2.474 104 E HA 0.129 4.479 4.350 -0.001 0.000 0.194 104 E C 0.510 177.056 176.600 -0.090 0.000 1.041 104 E CA 0.095 56.449 56.400 -0.076 0.000 0.874 104 E CB 0.785 30.464 29.700 -0.036 0.000 0.914 104 E HN 0.554 nan 8.360 nan 0.000 0.498 105 V N 0.490 120.321 119.914 -0.139 0.000 2.508 105 V HA 0.388 4.507 4.120 -0.001 0.000 0.281 105 V C 0.498 176.471 176.094 -0.201 0.000 1.041 105 V CA -0.353 61.852 62.300 -0.158 0.000 1.016 105 V CB 0.729 32.441 31.823 -0.185 0.000 0.984 105 V HN 0.107 nan 8.190 nan 0.000 0.478 106 G N 4.393 113.110 108.800 -0.140 0.000 2.391 106 G HA2 0.337 4.297 3.960 -0.001 0.000 0.234 106 G HA3 0.337 4.297 3.960 -0.001 0.000 0.234 106 G C 1.023 175.819 174.900 -0.174 0.000 1.284 106 G CA 0.063 45.085 45.100 -0.131 0.000 0.873 106 G HN 1.772 nan 8.290 nan 0.000 0.549 107 A N 1.813 124.535 122.820 -0.164 0.000 2.070 107 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 107 A C 2.099 179.585 177.584 -0.162 0.000 1.159 107 A CA 1.962 53.881 52.037 -0.196 0.000 0.656 107 A CB -0.216 18.693 19.000 -0.152 0.000 0.800 107 A HN 0.752 nan 8.150 nan 0.000 0.453 108 D N 0.120 120.450 120.400 -0.116 0.000 2.123 108 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 108 D C 1.880 178.131 176.300 -0.082 0.000 0.976 108 D CA 1.280 55.227 54.000 -0.089 0.000 0.831 108 D CB -0.654 40.106 40.800 -0.067 0.000 0.974 108 D HN 0.504 nan 8.370 nan 0.000 0.469 109 R N 0.571 121.013 120.500 -0.096 0.000 2.075 109 R HA -0.005 4.335 4.340 -0.001 0.000 0.232 109 R C 2.647 178.885 176.300 -0.103 0.000 1.126 109 R CA 0.890 56.933 56.100 -0.095 0.000 0.963 109 R CB -0.500 29.734 30.300 -0.109 0.000 0.858 109 R HN 0.090 nan 8.270 nan 0.000 0.435 110 V N 1.380 121.192 119.914 -0.171 0.000 2.287 110 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 110 V C 2.516 178.638 176.094 0.046 0.000 1.053 110 V CA 2.061 64.291 62.300 -0.117 0.000 1.027 110 V CB -0.797 30.793 31.823 -0.387 0.000 0.646 110 V HN 0.434 nan 8.190 nan 0.000 0.447 111 A N 0.369 123.164 122.820 -0.042 0.000 1.883 111 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 111 A C 2.068 179.701 177.584 0.081 0.000 1.186 111 A CA 2.258 54.304 52.037 0.014 0.000 0.624 111 A CB -0.796 18.181 19.000 -0.040 0.000 0.822 111 A HN 0.595 nan 8.150 nan 0.000 0.444 112 N N 0.128 118.859 118.700 0.051 0.000 2.061 112 N HA -0.144 4.595 4.740 -0.001 0.000 0.193 112 N C 1.707 177.311 175.510 0.157 0.000 1.030 112 N CA 1.750 54.850 53.050 0.083 0.000 0.856 112 N CB -0.744 37.764 38.487 0.034 0.000 1.023 112 N HN 0.272 nan 8.380 nan 0.000 0.424 113 V N 0.654 120.652 119.914 0.141 0.000 2.343 113 V HA -0.148 3.972 4.120 -0.001 0.000 0.247 113 V C 2.439 178.656 176.094 0.206 0.000 1.051 113 V CA 1.075 63.474 62.300 0.166 0.000 1.036 113 V CB -0.518 31.373 31.823 0.115 0.000 0.654 113 V HN 0.069 nan 8.190 nan 0.000 0.451 114 V N 0.381 120.431 119.914 0.226 0.000 2.332 114 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 114 V C 2.696 178.899 176.094 0.182 0.000 1.055 114 V CA 2.162 64.593 62.300 0.219 0.000 1.038 114 V CB -1.084 30.919 31.823 0.300 0.000 0.651 114 V HN 0.568 nan 8.190 nan 0.000 0.450 115 A N -0.829 122.127 122.820 0.225 0.000 1.930 115 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 115 A C 2.093 179.782 177.584 0.175 0.000 1.175 115 A CA 1.787 53.961 52.037 0.229 0.000 0.627 115 A CB -0.645 18.509 19.000 0.257 0.000 0.815 115 A HN 0.521 nan 8.150 nan 0.000 0.443 116 F N 0.685 120.722 119.950 0.145 0.000 2.075 116 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 116 F C 2.264 178.130 175.800 0.111 0.000 1.113 116 F CA 2.121 60.250 58.000 0.215 0.000 1.218 116 F CB -0.352 38.737 39.000 0.149 0.000 0.984 116 F HN 0.023 nan 8.300 nan 0.000 0.472 117 V N 0.476 120.501 119.914 0.184 0.000 2.392 117 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 117 V C 2.375 178.397 176.094 -0.121 0.000 1.059 117 V CA 2.293 64.615 62.300 0.037 0.000 1.051 117 V CB -0.730 31.134 31.823 0.068 0.000 0.658 117 V HN 0.261 nan 8.190 nan 0.000 0.455 118 K N 0.292 120.596 120.400 -0.159 0.000 2.025 118 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 118 K C 1.992 178.380 176.600 -0.353 0.000 1.049 118 K CA 1.686 57.799 56.287 -0.291 0.000 0.933 118 K CB -0.109 32.076 32.500 -0.525 0.000 0.714 118 K HN 0.575 nan 8.250 nan 0.000 0.438 119 E N -2.107 117.836 120.200 -0.428 0.000 2.340 119 E HA 0.014 4.364 4.350 -0.001 0.000 0.198 119 E C 0.787 176.904 176.600 -0.804 0.000 0.961 119 E CA 0.495 56.514 56.400 -0.636 0.000 0.905 119 E CB 0.401 29.618 29.700 -0.806 0.000 0.884 119 E HN 0.373 nan 8.360 nan 0.000 0.491 120 Y N -0.420 119.595 120.300 -0.475 0.000 2.499 120 Y HA 0.338 4.888 4.550 -0.001 0.000 0.253 120 Y C 0.879 176.388 175.900 -0.653 0.000 1.105 120 Y CA -0.051 57.683 58.100 -0.609 0.000 1.240 120 Y CB 2.028 39.967 38.460 -0.869 0.000 1.289 120 Y HN 0.065 nan 8.280 nan 0.000 0.534 121 G N 0.705 109.232 108.800 -0.455 0.000 2.331 121 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.479 121 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.479 121 G C -0.230 174.653 174.900 -0.028 0.000 1.262 121 G CA -0.691 44.296 45.100 -0.188 0.000 1.029 121 G HN 0.040 nan 8.290 nan 0.000 0.487 122 K N 0.268 120.718 120.400 0.084 0.000 2.374 122 K HA 0.173 4.493 4.320 -0.001 0.000 0.196 122 K C 0.134 176.854 176.600 0.200 0.000 1.023 122 K CA 0.138 56.504 56.287 0.131 0.000 1.103 122 K CB 0.158 32.689 32.500 0.051 0.000 0.848 122 K HN 0.335 nan 8.250 nan 0.000 0.528 123 N N 0.611 119.489 118.700 0.297 0.000 2.410 123 N HA 0.374 5.114 4.740 -0.001 0.000 0.287 123 N C -0.709 174.961 175.510 0.267 0.000 1.044 123 N CA -0.243 52.929 53.050 0.203 0.000 0.881 123 N CB 2.300 40.857 38.487 0.117 0.000 1.405 123 N HN 0.136 nan 8.380 nan 0.000 0.490 124 G N 0.741 109.495 108.800 -0.076 0.000 2.489 124 G HA2 0.447 4.407 3.960 -0.001 0.000 0.291 124 G HA3 0.447 4.407 3.960 -0.001 0.000 0.291 124 G C -1.675 172.960 174.900 -0.441 0.000 1.487 124 G CA -0.655 44.252 45.100 -0.323 0.000 0.795 124 G HN 0.361 nan 8.290 nan 0.000 0.513 125 I N 0.746 121.121 120.570 -0.324 0.000 2.362 125 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 125 I C -0.363 175.607 176.117 -0.244 0.000 0.994 125 I CA -0.660 60.496 61.300 -0.240 0.000 1.158 125 I CB 1.839 39.769 38.000 -0.117 0.000 1.315 125 I HN 0.229 nan 8.210 nan 0.000 0.451 126 I N 7.323 127.758 120.570 -0.225 0.000 2.321 126 I HA 0.381 4.550 4.170 -0.001 0.000 0.291 126 I C -0.356 175.716 176.117 -0.075 0.000 0.998 126 I CA -0.307 60.901 61.300 -0.153 0.000 1.227 126 I CB 1.049 38.967 38.000 -0.137 0.000 1.368 126 I HN 0.376 nan 8.210 nan 0.000 0.466 127 I N 5.703 126.240 120.570 -0.055 0.000 2.339 127 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 127 I C -0.501 175.596 176.117 -0.033 0.000 0.994 127 I CA -0.257 61.023 61.300 -0.033 0.000 1.191 127 I CB 1.321 39.312 38.000 -0.015 0.000 1.343 127 I HN 0.476 nan 8.210 nan 0.000 0.458 128 D N 8.149 128.533 120.400 -0.027 0.000 2.462 128 D HA 0.360 5.000 4.640 -0.001 0.000 0.245 128 D C -0.760 175.534 176.300 -0.010 0.000 1.122 128 D CA -0.422 53.562 54.000 -0.027 0.000 0.864 128 D CB 1.177 41.960 40.800 -0.029 0.000 1.098 128 D HN 0.373 nan 8.370 nan 0.000 0.541 129 M N 3.327 122.937 119.600 0.015 0.000 2.365 129 M HA 0.412 4.892 4.480 -0.001 0.000 0.350 129 M C 0.660 177.002 176.300 0.069 0.000 1.274 129 M CA -0.367 54.967 55.300 0.058 0.000 1.252 129 M CB 1.400 34.100 32.600 0.166 0.000 1.297 129 M HN 0.385 nan 8.290 nan 0.000 0.438 130 G N 0.641 109.466 108.800 0.042 0.000 3.264 130 G HA2 0.274 4.234 3.960 -0.001 0.000 0.168 130 G HA3 0.274 4.234 3.960 -0.001 0.000 0.168 130 G C 0.589 175.532 174.900 0.071 0.000 1.145 130 G CA -0.192 44.940 45.100 0.053 0.000 0.855 130 G HN 0.400 nan 8.290 nan 0.000 0.629 131 T N 1.163 115.757 114.554 0.066 0.000 2.635 131 T HA 0.118 4.468 4.350 -0.001 0.000 0.267 131 T C 1.227 175.958 174.700 0.051 0.000 1.040 131 T CA 1.625 63.772 62.100 0.078 0.000 1.156 131 T CB -0.401 68.500 68.868 0.055 0.000 0.863 131 T HN 0.788 nan 8.240 nan 0.000 0.430 132 A N 0.819 123.649 122.820 0.018 0.000 2.311 132 A HA 0.614 4.934 4.320 -0.001 0.000 0.334 132 A C 0.025 177.590 177.584 -0.032 0.000 1.139 132 A CA -0.592 51.438 52.037 -0.012 0.000 0.830 132 A CB 0.891 19.884 19.000 -0.013 0.000 1.234 132 A HN 0.189 nan 8.150 nan 0.000 0.483 133 T N 1.950 116.460 114.554 -0.073 0.000 2.767 133 T HA 0.564 4.914 4.350 -0.001 0.000 0.288 133 T C 0.177 174.844 174.700 -0.055 0.000 0.963 133 T CA 0.095 62.143 62.100 -0.087 0.000 1.019 133 T CB 0.562 69.319 68.868 -0.185 0.000 0.923 133 T HN 0.904 nan 8.240 nan 0.000 0.468 134 T N 0.155 114.688 114.554 -0.034 0.000 2.887 134 T HA 0.740 5.090 4.350 -0.001 0.000 0.288 134 T C -0.494 174.197 174.700 -0.014 0.000 1.021 134 T CA -0.782 61.308 62.100 -0.017 0.000 1.000 134 T CB 1.281 70.146 68.868 -0.004 0.000 1.034 134 T HN 0.248 nan 8.240 nan 0.000 0.467 135 V N 2.447 122.358 119.914 -0.004 0.000 2.459 135 V HA 0.550 4.670 4.120 -0.001 0.000 0.295 135 V C -0.734 175.371 176.094 0.018 0.000 1.029 135 V CA -0.720 61.575 62.300 -0.008 0.000 0.874 135 V CB 1.635 33.449 31.823 -0.015 0.000 0.985 135 V HN 0.965 nan 8.190 nan 0.000 0.438 136 D N 3.168 123.576 120.400 0.014 0.000 2.646 136 D HA 0.523 5.163 4.640 -0.001 0.000 0.245 136 D C -1.098 175.187 176.300 -0.025 0.000 1.099 136 D CA -0.386 53.669 54.000 0.092 0.000 0.849 136 D CB 3.027 43.943 40.800 0.194 0.000 1.448 136 D HN 0.372 nan 8.370 nan 0.000 0.489 137 L N 2.162 123.339 121.223 -0.076 0.000 2.313 137 L HA 0.479 4.818 4.340 -0.001 0.000 0.283 137 L C -1.335 175.415 176.870 -0.201 0.000 1.013 137 L CA -0.540 54.171 54.840 -0.214 0.000 0.816 137 L CB 1.663 43.529 42.059 -0.322 0.000 1.236 137 L HN 0.120 nan 8.230 nan 0.000 0.419 138 V N 5.612 125.393 119.914 -0.221 0.000 2.448 138 V HA 0.617 4.736 4.120 -0.001 0.000 0.295 138 V C -0.632 175.366 176.094 -0.159 0.000 1.025 138 V CA -0.680 61.530 62.300 -0.150 0.000 0.859 138 V CB 1.750 33.516 31.823 -0.096 0.000 0.988 138 V HN 0.507 nan 8.190 nan 0.000 0.431 139 V N 4.595 124.422 119.914 -0.146 0.000 2.482 139 V HA 0.492 4.612 4.120 -0.001 0.000 0.295 139 V C 0.243 176.316 176.094 -0.035 0.000 1.026 139 V CA -0.759 61.478 62.300 -0.104 0.000 0.856 139 V CB 1.523 33.240 31.823 -0.177 0.000 1.001 139 V HN 0.968 nan 8.190 nan 0.000 0.424 140 N N 4.051 122.755 118.700 0.006 0.000 2.727 140 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 140 N C 1.209 176.714 175.510 -0.008 0.000 1.048 140 N CA 1.528 54.585 53.050 0.011 0.000 0.714 140 N CB -0.857 37.639 38.487 0.015 0.000 0.959 140 N HN 1.566 nan 8.380 nan 0.000 0.544 141 G N -1.581 107.216 108.800 -0.005 0.000 2.184 141 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.264 141 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.264 141 G C 0.013 174.852 174.900 -0.102 0.000 0.975 141 G CA 0.771 45.849 45.100 -0.036 0.000 0.642 141 G HN 0.912 nan 8.290 nan 0.000 0.536 142 S N -0.484 115.160 115.700 -0.092 0.000 2.451 142 S HA 0.591 5.060 4.470 -0.001 0.000 0.301 142 S C -0.211 174.322 174.600 -0.112 0.000 1.116 142 S CA -0.708 57.417 58.200 -0.125 0.000 1.093 142 S CB 0.765 63.918 63.200 -0.078 0.000 1.017 142 S HN 0.903 nan 8.310 nan 0.000 0.482 143 Y N 4.241 124.378 120.300 -0.272 0.000 2.436 143 Y HA 0.312 4.862 4.550 -0.001 0.000 0.336 143 Y C 1.016 176.883 175.900 -0.056 0.000 1.049 143 Y CA -0.022 57.981 58.100 -0.161 0.000 1.294 143 Y CB 0.700 39.093 38.460 -0.111 0.000 1.179 143 Y HN 0.725 nan 8.280 nan 0.000 0.520 144 E N 4.109 123.919 120.200 -0.649 0.000 2.460 144 E HA 0.286 4.635 4.350 -0.001 0.000 0.200 144 E C 0.892 177.111 176.600 -0.635 0.000 1.011 144 E CA 0.718 56.812 56.400 -0.511 0.000 0.912 144 E CB 0.495 29.974 29.700 -0.369 0.000 0.953 144 E HN 0.984 nan 8.360 nan 0.000 0.494 145 G N -0.541 107.548 108.800 -1.185 0.000 2.298 145 G HA2 0.262 4.222 3.960 -0.001 0.000 0.309 145 G HA3 0.262 4.222 3.960 -0.001 0.000 0.309 145 G C -0.034 174.689 174.900 -0.294 0.000 1.279 145 G CA -0.310 44.398 45.100 -0.654 0.000 1.042 145 G HN 0.469 nan 8.290 nan 0.000 0.480 146 G N -1.758 106.998 108.800 -0.074 0.000 2.435 146 G HA2 0.910 4.870 3.960 -0.001 0.000 0.296 146 G HA3 0.910 4.870 3.960 -0.001 0.000 0.296 146 G C -0.811 174.094 174.900 0.008 0.000 1.240 146 G CA 1.124 46.222 45.100 -0.003 0.000 0.872 146 G HN 2.437 nan 8.290 nan 0.000 0.480 147 A N -0.869 121.959 122.820 0.015 0.000 2.498 147 A HA 0.863 5.183 4.320 -0.001 0.000 0.298 147 A C -1.335 176.252 177.584 0.006 0.000 1.075 147 A CA -0.533 51.508 52.037 0.006 0.000 0.714 147 A CB 1.411 20.410 19.000 -0.002 0.000 1.299 147 A HN 0.857 nan 8.150 nan 0.000 0.407 148 I N 1.682 122.252 120.570 -0.001 0.000 2.498 148 I HA 0.557 4.727 4.170 -0.001 0.000 0.290 148 I C -0.727 175.377 176.117 -0.022 0.000 1.032 148 I CA -0.582 60.712 61.300 -0.010 0.000 1.073 148 I CB 1.901 39.899 38.000 -0.003 0.000 1.251 148 I HN 0.746 nan 8.210 nan 0.000 0.426 149 L N 4.180 125.379 121.223 -0.040 0.000 2.327 149 L HA 0.832 5.171 4.340 -0.001 0.000 0.258 149 L C -2.864 173.967 176.870 -0.065 0.000 1.024 149 L CA -2.392 52.417 54.840 -0.052 0.000 0.825 149 L CB 1.136 43.154 42.059 -0.068 0.000 1.386 149 L HN 0.161 nan 8.230 nan 0.000 0.417 150 P HA 0.166 nan 4.420 nan 0.000 0.268 150 P C 0.009 177.242 177.300 -0.111 0.000 1.205 150 P CA 0.124 63.192 63.100 -0.054 0.000 0.771 150 P CB 0.663 32.342 31.700 -0.036 0.000 0.858 151 G N 0.970 109.727 108.800 -0.070 0.000 2.653 151 G HA2 0.128 4.088 3.960 -0.001 0.000 0.265 151 G HA3 0.128 4.088 3.960 -0.001 0.000 0.265 151 G C 0.362 175.213 174.900 -0.081 0.000 1.237 151 G CA -0.462 44.571 45.100 -0.112 0.000 0.946 151 G HN 0.337 nan 8.290 nan 0.000 0.522 152 F N -0.920 119.079 119.950 0.082 0.000 2.102 152 F HA 0.005 4.531 4.527 -0.001 0.000 0.298 152 F C 2.188 178.051 175.800 0.105 0.000 1.105 152 F CA 1.430 59.477 58.000 0.078 0.000 1.239 152 F CB -0.398 38.648 39.000 0.076 0.000 0.991 152 F HN 0.418 nan 8.300 nan 0.000 0.474 153 F N 0.446 120.535 119.950 0.232 0.000 2.146 153 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 153 F C 2.532 178.419 175.800 0.145 0.000 1.096 153 F CA 1.473 59.565 58.000 0.152 0.000 1.275 153 F CB -0.495 38.567 39.000 0.104 0.000 1.008 153 F HN -0.057 nan 8.300 nan 0.000 0.480 154 M N -0.229 119.452 119.600 0.135 0.000 2.089 154 M HA -0.336 4.143 4.480 -0.001 0.000 0.257 154 M C 2.139 178.430 176.300 -0.016 0.000 1.071 154 M CA 2.198 57.533 55.300 0.058 0.000 1.096 154 M CB -0.224 32.426 32.600 0.083 0.000 1.330 154 M HN 0.305 nan 8.290 nan 0.000 0.403 155 M N -0.512 119.084 119.600 -0.007 0.000 2.077 155 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 155 M C 2.182 178.465 176.300 -0.028 0.000 1.070 155 M CA 1.949 57.244 55.300 -0.008 0.000 1.125 155 M CB -0.646 31.962 32.600 0.014 0.000 1.339 155 M HN 0.476 nan 8.290 nan 0.000 0.409 156 V N -2.410 117.471 119.914 -0.054 0.000 2.407 156 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 156 V C 2.290 178.313 176.094 -0.117 0.000 1.055 156 V CA 2.114 64.370 62.300 -0.074 0.000 1.049 156 V CB -1.439 30.349 31.823 -0.058 0.000 0.662 156 V HN 0.532 nan 8.190 nan 0.000 0.455 157 H N 1.498 120.317 119.070 -0.418 0.000 2.423 157 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 157 H C 2.533 177.839 175.328 -0.037 0.000 1.075 157 H CA 2.012 57.882 56.048 -0.296 0.000 1.342 157 H CB 0.116 29.533 29.762 -0.575 0.000 1.395 157 H HN 0.712 nan 8.280 nan 0.000 0.530 158 S N 0.394 116.039 115.700 -0.091 0.000 2.368 158 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 158 S C 2.380 176.926 174.600 -0.090 0.000 1.029 158 S CA 0.892 59.035 58.200 -0.095 0.000 0.988 158 S CB -0.756 62.423 63.200 -0.035 0.000 0.838 158 S HN 0.382 nan 8.310 nan 0.000 0.462 159 L N -0.230 120.968 121.223 -0.041 0.000 2.083 159 L HA 0.033 4.373 4.340 -0.001 0.000 0.209 159 L C 2.514 179.383 176.870 -0.002 0.000 1.083 159 L CA 1.662 56.493 54.840 -0.014 0.000 0.752 159 L CB -0.537 41.532 42.059 0.017 0.000 0.899 159 L HN 0.393 nan 8.230 nan 0.000 0.433 160 F N 0.482 120.342 119.950 -0.150 0.000 2.187 160 F HA -0.118 4.408 4.527 -0.001 0.000 0.295 160 F C 2.718 178.417 175.800 -0.167 0.000 1.091 160 F CA 1.263 59.181 58.000 -0.137 0.000 1.308 160 F CB -0.258 38.662 39.000 -0.134 0.000 1.030 160 F HN -0.180 nan 8.300 nan 0.000 0.487 161 R N 0.056 120.267 120.500 -0.482 0.000 2.092 161 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 161 R C 2.148 178.242 176.300 -0.344 0.000 1.119 161 R CA 1.350 57.122 56.100 -0.547 0.000 0.970 161 R CB -0.916 29.112 30.300 -0.453 0.000 0.864 161 R HN 0.447 nan 8.270 nan 0.000 0.440 162 G N -0.425 108.238 108.800 -0.229 0.000 2.985 162 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.209 162 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.209 162 G C 0.048 174.874 174.900 -0.123 0.000 1.165 162 G CA 0.586 45.599 45.100 -0.146 0.000 0.776 162 G HN 0.455 nan 8.290 nan 0.000 0.541 163 T N -4.624 109.839 114.554 -0.151 0.000 2.896 163 T HA 0.655 5.005 4.350 -0.001 0.000 0.297 163 T C 1.148 175.770 174.700 -0.131 0.000 1.108 163 T CA 0.196 62.231 62.100 -0.108 0.000 1.004 163 T CB 1.840 70.670 68.868 -0.064 0.000 1.159 163 T HN 0.105 nan 8.240 nan 0.000 0.499 164 A N 1.527 124.295 122.820 -0.087 0.000 1.898 164 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 164 A C 2.083 179.636 177.584 -0.052 0.000 1.181 164 A CA 1.734 53.726 52.037 -0.075 0.000 0.620 164 A CB -0.672 18.299 19.000 -0.048 0.000 0.819 164 A HN 0.989 nan 8.150 nan 0.000 0.442 165 K N -1.162 119.222 120.400 -0.028 0.000 2.367 165 K HA 0.343 4.663 4.320 -0.001 0.000 0.195 165 K C 0.020 176.638 176.600 0.030 0.000 1.060 165 K CA -0.195 56.093 56.287 0.002 0.000 1.022 165 K CB -0.126 32.376 32.500 0.002 0.000 0.894 165 K HN 0.329 nan 8.250 nan 0.000 0.540 166 L N 4.205 125.448 121.223 0.033 0.000 2.331 166 L HA 0.331 4.671 4.340 -0.001 0.000 0.278 166 L C -2.018 174.951 176.870 0.165 0.000 1.106 166 L CA -2.238 52.645 54.840 0.072 0.000 0.824 166 L CB 0.495 42.587 42.059 0.054 0.000 1.142 166 L HN 0.120 nan 8.230 nan 0.000 0.443 167 P HA 0.100 nan 4.420 nan 0.000 0.278 167 P C -0.786 176.596 177.300 0.138 0.000 1.266 167 P CA -0.771 62.436 63.100 0.178 0.000 0.807 167 P CB 1.183 32.929 31.700 0.077 0.000 1.094 168 L N 1.601 122.763 121.223 -0.101 0.000 2.385 168 L HA 0.153 4.492 4.340 -0.001 0.000 0.281 168 L C -0.523 176.293 176.870 -0.090 0.000 1.106 168 L CA -0.133 54.550 54.840 -0.262 0.000 0.856 168 L CB -0.363 41.287 42.059 -0.683 0.000 1.186 168 L HN 0.015 nan 8.230 nan 0.000 0.453 169 V N 4.470 124.371 119.914 -0.021 0.000 2.509 169 V HA 0.267 4.386 4.120 -0.001 0.000 0.284 169 V C 0.278 176.397 176.094 0.042 0.000 1.047 169 V CA -0.788 61.523 62.300 0.018 0.000 0.952 169 V CB 1.415 33.263 31.823 0.041 0.000 0.988 169 V HN 0.728 nan 8.190 nan 0.000 0.469 170 E N 3.464 123.691 120.200 0.045 0.000 2.344 170 E HA 0.154 4.504 4.350 -0.001 0.000 0.270 170 E C -0.597 176.033 176.600 0.050 0.000 1.021 170 E CA -0.038 56.397 56.400 0.058 0.000 0.887 170 E CB 1.160 30.881 29.700 0.035 0.000 0.997 170 E HN 0.411 nan 8.360 nan 0.000 0.429 171 V N 6.466 126.415 119.914 0.058 0.000 2.397 171 V HA 0.161 4.280 4.120 -0.001 0.000 0.262 171 V C 0.306 176.363 176.094 -0.062 0.000 1.047 171 V CA 0.323 62.629 62.300 0.010 0.000 1.003 171 V CB -0.275 31.561 31.823 0.023 0.000 1.037 171 V HN 0.570 nan 8.190 nan 0.000 0.480 172 K N 6.940 127.302 120.400 -0.064 0.000 2.550 172 K HA 0.475 4.794 4.320 -0.001 0.000 0.252 172 K C -3.024 173.520 176.600 -0.093 0.000 0.943 172 K CA -1.859 54.380 56.287 -0.079 0.000 0.806 172 K CB 2.846 35.329 32.500 -0.028 0.000 1.289 172 K HN 0.251 nan 8.250 nan 0.000 0.435 173 P HA -0.004 nan 4.420 nan 0.000 0.266 173 P C -1.120 176.055 177.300 -0.209 0.000 1.195 173 P CA -0.105 62.894 63.100 -0.169 0.000 0.768 173 P CB 0.799 32.395 31.700 -0.173 0.000 0.838 174 A N 2.095 124.721 122.820 -0.325 0.000 2.354 174 A HA 0.230 4.549 4.320 -0.001 0.000 0.269 174 A C 0.653 177.752 177.584 -0.808 0.000 1.109 174 A CA -0.043 51.536 52.037 -0.763 0.000 0.800 174 A CB -0.006 18.462 19.000 -0.886 0.000 1.045 174 A HN 0.432 nan 8.150 nan 0.000 0.489 175 D N 0.185 119.948 120.400 -1.062 0.000 2.363 175 D HA 0.313 4.953 4.640 -0.001 0.000 0.214 175 D C -0.752 175.408 176.300 -0.232 0.000 1.093 175 D CA 0.720 54.476 54.000 -0.407 0.000 0.837 175 D CB -0.044 40.738 40.800 -0.029 0.000 0.948 175 D HN 0.438 nan 8.370 nan 0.000 0.507 176 F N -3.738 116.223 119.950 0.018 0.000 2.662 176 F HA 0.354 4.880 4.527 -0.001 0.000 0.312 176 F C 0.940 176.762 175.800 0.037 0.000 1.113 176 F CA -1.233 56.781 58.000 0.023 0.000 0.951 176 F CB 0.396 39.407 39.000 0.019 0.000 1.344 176 F HN -0.381 nan 8.300 nan 0.000 0.462 177 V N 0.342 120.421 119.914 0.275 0.000 2.427 177 V HA 0.003 4.123 4.120 -0.001 0.000 0.248 177 V C 0.539 176.769 176.094 0.226 0.000 1.051 177 V CA 1.382 63.793 62.300 0.186 0.000 1.048 177 V CB -0.456 31.441 31.823 0.123 0.000 0.666 177 V HN 0.727 nan 8.190 nan 0.000 0.456 178 V N -2.996 117.083 119.914 0.275 0.000 2.971 178 V HA 0.926 5.046 4.120 -0.001 0.000 0.309 178 V C -0.108 176.070 176.094 0.140 0.000 1.130 178 V CA -0.395 62.030 62.300 0.208 0.000 0.964 178 V CB 1.175 33.053 31.823 0.092 0.000 1.029 178 V HN 0.169 nan 8.190 nan 0.000 0.427 179 G N 1.070 109.919 108.800 0.082 0.000 2.444 179 G HA2 0.513 4.473 3.960 -0.001 0.000 0.268 179 G HA3 0.513 4.473 3.960 -0.001 0.000 0.268 179 G C 0.033 174.808 174.900 -0.208 0.000 1.203 179 G CA -0.573 44.400 45.100 -0.211 0.000 0.835 179 G HN 0.921 nan 8.290 nan 0.000 0.543 180 K N 0.039 120.250 120.400 -0.315 0.000 2.387 180 K HA 0.181 4.501 4.320 -0.001 0.000 0.203 180 K C -0.498 176.024 176.600 -0.129 0.000 1.030 180 K CA -0.022 56.155 56.287 -0.184 0.000 1.099 180 K CB 0.565 32.953 32.500 -0.186 0.000 0.863 180 K HN 0.779 nan 8.250 nan 0.000 0.529 181 D N -3.097 117.229 120.400 -0.123 0.000 2.643 181 D HA 0.097 4.737 4.640 -0.001 0.000 0.283 181 D C 0.635 176.914 176.300 -0.035 0.000 1.242 181 D CA -0.683 53.278 54.000 -0.066 0.000 0.863 181 D CB 0.562 41.327 40.800 -0.058 0.000 1.382 181 D HN -0.294 nan 8.370 nan 0.000 0.444 182 T N -0.308 114.240 114.554 -0.009 0.000 2.684 182 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 182 T C 1.303 176.020 174.700 0.029 0.000 1.036 182 T CA 1.873 63.981 62.100 0.013 0.000 1.148 182 T CB -0.329 68.551 68.868 0.020 0.000 0.863 182 T HN 0.491 nan 8.240 nan 0.000 0.436 183 E N 1.017 121.233 120.200 0.027 0.000 2.110 183 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 183 E C 2.324 178.974 176.600 0.083 0.000 0.988 183 E CA 1.043 57.472 56.400 0.048 0.000 0.804 183 E CB -0.183 29.541 29.700 0.040 0.000 0.745 183 E HN 0.635 nan 8.360 nan 0.000 0.458 184 E N 0.768 121.003 120.200 0.058 0.000 2.106 184 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 184 E C 1.844 178.575 176.600 0.218 0.000 0.984 184 E CA 0.688 57.169 56.400 0.135 0.000 0.806 184 E CB -0.105 29.430 29.700 -0.276 0.000 0.750 184 E HN 0.174 nan 8.360 nan 0.000 0.458 185 N N 0.805 119.566 118.700 0.102 0.000 2.104 185 N HA -0.131 4.609 4.740 -0.001 0.000 0.190 185 N C 1.751 177.335 175.510 0.124 0.000 1.024 185 N CA 1.045 54.161 53.050 0.111 0.000 0.853 185 N CB -0.024 38.499 38.487 0.059 0.000 1.008 185 N HN 0.110 nan 8.380 nan 0.000 0.424 186 I N 0.124 120.757 120.570 0.105 0.000 2.286 186 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 186 I C 2.129 178.312 176.117 0.109 0.000 1.104 186 I CA 0.781 62.137 61.300 0.093 0.000 1.397 186 I CB -0.083 37.961 38.000 0.073 0.000 1.072 186 I HN 0.087 nan 8.210 nan 0.000 0.417 187 R N 0.234 120.812 120.500 0.130 0.000 2.081 187 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 187 R C 2.260 178.611 176.300 0.085 0.000 1.131 187 R CA 1.300 57.464 56.100 0.106 0.000 0.960 187 R CB -0.464 29.913 30.300 0.128 0.000 0.856 187 R HN 0.209 nan 8.270 nan 0.000 0.436 188 L N 0.157 121.464 121.223 0.139 0.000 2.017 188 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 188 L C 2.093 179.028 176.870 0.108 0.000 1.073 188 L CA 2.205 57.108 54.840 0.105 0.000 0.745 188 L CB -0.940 41.250 42.059 0.219 0.000 0.894 188 L HN 0.187 nan 8.230 nan 0.000 0.432 189 G N -1.495 107.376 108.800 0.119 0.000 2.394 189 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.215 189 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.215 189 G C 1.442 176.405 174.900 0.105 0.000 1.165 189 G CA 0.917 46.083 45.100 0.110 0.000 0.784 189 G HN 0.319 nan 8.290 nan 0.000 0.535 190 V N 0.124 120.104 119.914 0.110 0.000 2.302 190 V HA -0.071 4.049 4.120 -0.001 0.000 0.243 190 V C 2.869 179.095 176.094 0.220 0.000 1.036 190 V CA 1.287 63.670 62.300 0.139 0.000 1.020 190 V CB 0.010 31.923 31.823 0.151 0.000 0.657 190 V HN 0.224 nan 8.190 nan 0.000 0.453 191 V N 0.420 120.448 119.914 0.191 0.000 2.283 191 V HA -0.141 3.979 4.120 -0.001 0.000 0.239 191 V C 2.101 178.261 176.094 0.110 0.000 1.035 191 V CA 2.010 64.437 62.300 0.212 0.000 1.018 191 V CB -0.839 30.970 31.823 -0.023 0.000 0.658 191 V HN 0.533 nan 8.190 nan 0.000 0.459 192 N N 0.717 119.396 118.700 -0.035 0.000 2.166 192 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 192 N C 1.874 177.250 175.510 -0.223 0.000 1.019 192 N CA 1.449 54.369 53.050 -0.216 0.000 0.856 192 N CB -0.283 38.063 38.487 -0.235 0.000 0.993 192 N HN 0.543 nan 8.380 nan 0.000 0.426 193 G N 0.896 109.719 108.800 0.039 0.000 2.421 193 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 193 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 193 G C 1.707 176.674 174.900 0.112 0.000 1.171 193 G CA 0.673 45.876 45.100 0.172 0.000 0.775 193 G HN 0.210 nan 8.290 nan 0.000 0.543 194 S N -0.075 115.668 115.700 0.072 0.000 2.400 194 S HA -0.107 4.363 4.470 -0.001 0.000 0.232 194 S C 2.469 177.080 174.600 0.019 0.000 1.025 194 S CA 1.107 59.309 58.200 0.004 0.000 0.993 194 S CB -0.178 62.933 63.200 -0.148 0.000 0.808 194 S HN 0.188 nan 8.310 nan 0.000 0.478 195 V N 0.434 120.357 119.914 0.016 0.000 2.358 195 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 195 V C 1.780 177.868 176.094 -0.009 0.000 1.047 195 V CA 1.537 63.820 62.300 -0.029 0.000 1.035 195 V CB -0.801 30.950 31.823 -0.121 0.000 0.658 195 V HN 0.567 nan 8.190 nan 0.000 0.452 196 Y N 0.278 120.601 120.300 0.039 0.000 2.224 196 Y HA -0.204 4.346 4.550 -0.001 0.000 0.289 196 Y C 2.567 178.476 175.900 0.016 0.000 1.146 196 Y CA 0.880 58.995 58.100 0.024 0.000 1.182 196 Y CB -0.436 38.037 38.460 0.021 0.000 0.983 196 Y HN 0.243 nan 8.280 nan 0.000 0.524 197 A N 0.600 123.522 122.820 0.169 0.000 1.865 197 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 197 A C 2.192 179.810 177.584 0.057 0.000 1.191 197 A CA 1.699 53.787 52.037 0.085 0.000 0.623 197 A CB -1.150 17.874 19.000 0.040 0.000 0.826 197 A HN 0.458 nan 8.150 nan 0.000 0.444 198 L N -0.786 120.462 121.223 0.041 0.000 1.989 198 L HA -0.267 4.073 4.340 -0.001 0.000 0.211 198 L C 2.672 179.571 176.870 0.048 0.000 1.071 198 L CA 2.023 56.881 54.840 0.030 0.000 0.749 198 L CB -0.749 41.323 42.059 0.022 0.000 0.890 198 L HN 0.490 nan 8.230 nan 0.000 0.431 199 E N -0.168 120.076 120.200 0.073 0.000 2.118 199 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 199 E C 2.179 178.822 176.600 0.071 0.000 0.992 199 E CA 1.110 57.559 56.400 0.082 0.000 0.804 199 E CB -0.341 29.430 29.700 0.119 0.000 0.741 199 E HN 0.599 nan 8.360 nan 0.000 0.458 200 G N 0.978 109.822 108.800 0.074 0.000 2.402 200 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 200 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 200 G C 1.591 176.513 174.900 0.037 0.000 1.162 200 G CA 0.501 45.631 45.100 0.051 0.000 0.777 200 G HN 0.107 nan 8.290 nan 0.000 0.539 201 I N 0.406 120.997 120.570 0.034 0.000 2.202 201 I HA -0.100 4.069 4.170 -0.001 0.000 0.242 201 I C 2.647 178.780 176.117 0.026 0.000 1.091 201 I CA 0.742 62.056 61.300 0.025 0.000 1.368 201 I CB -0.194 37.815 38.000 0.015 0.000 1.058 201 I HN 0.114 nan 8.210 nan 0.000 0.410 202 I N 0.787 121.373 120.570 0.027 0.000 2.208 202 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 202 I C 2.637 178.776 176.117 0.037 0.000 1.097 202 I CA 1.755 63.072 61.300 0.027 0.000 1.363 202 I CB -0.813 37.204 38.000 0.029 0.000 1.051 202 I HN 0.285 nan 8.210 nan 0.000 0.413 203 G N 0.346 109.170 108.800 0.039 0.000 2.418 203 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.217 203 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.217 203 G C 1.734 176.656 174.900 0.037 0.000 1.158 203 G CA 0.784 45.907 45.100 0.038 0.000 0.771 203 G HN 0.182 nan 8.290 nan 0.000 0.545 204 R N 0.624 121.146 120.500 0.037 0.000 2.092 204 R HA 0.140 4.479 4.340 -0.001 0.000 0.231 204 R C 2.493 178.830 176.300 0.062 0.000 1.119 204 R CA 0.926 57.047 56.100 0.036 0.000 0.970 204 R CB -0.743 29.574 30.300 0.029 0.000 0.864 204 R HN 0.449 nan 8.270 nan 0.000 0.440 205 I N 0.502 121.123 120.570 0.084 0.000 2.163 205 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 205 I C 2.063 178.292 176.117 0.188 0.000 1.085 205 I CA 1.622 63.019 61.300 0.161 0.000 1.347 205 I CB -0.225 37.825 38.000 0.084 0.000 1.044 205 I HN 0.168 nan 8.210 nan 0.000 0.408 206 K N 0.414 120.877 120.400 0.104 0.000 2.211 206 K HA -0.169 4.150 4.320 -0.001 0.000 0.203 206 K C 1.941 178.579 176.600 0.063 0.000 1.050 206 K CA 1.119 57.459 56.287 0.090 0.000 0.945 206 K CB -0.102 32.433 32.500 0.058 0.000 0.732 206 K HN 0.372 nan 8.250 nan 0.000 0.451 207 E N 0.271 120.495 120.200 0.039 0.000 2.110 207 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 207 E C 1.845 178.424 176.600 -0.036 0.000 0.988 207 E CA 1.088 57.490 56.400 0.004 0.000 0.804 207 E CB 0.180 29.879 29.700 -0.002 0.000 0.745 207 E HN 0.047 nan 8.360 nan 0.000 0.458 208 V N -0.612 119.263 119.914 -0.065 0.000 2.575 208 V HA -0.127 3.993 4.120 -0.001 0.000 0.242 208 V C 1.100 176.991 176.094 -0.339 0.000 1.045 208 V CA 1.267 63.415 62.300 -0.254 0.000 1.065 208 V CB -0.129 31.446 31.823 -0.414 0.000 0.717 208 V HN 0.265 nan 8.190 nan 0.000 0.467 209 Y N 0.178 120.471 120.300 -0.012 0.000 2.467 209 Y HA 0.553 5.103 4.550 -0.001 0.000 0.250 209 Y C 1.334 177.232 175.900 -0.004 0.000 1.155 209 Y CA 0.437 58.530 58.100 -0.011 0.000 1.249 209 Y CB 0.583 39.032 38.460 -0.019 0.000 1.146 209 Y HN 0.326 nan 8.280 nan 0.000 0.524 210 G N 0.725 109.591 108.800 0.110 0.000 2.757 210 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.638 210 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.638 210 G C -1.176 173.770 174.900 0.076 0.000 1.344 210 G CA -0.698 44.445 45.100 0.072 0.000 0.855 210 G HN 0.115 nan 8.290 nan 0.000 0.537 211 D N -0.281 120.152 120.400 0.054 0.000 2.458 211 D HA 0.474 5.113 4.640 -0.001 0.000 0.243 211 D C 0.588 176.920 176.300 0.054 0.000 1.146 211 D CA 0.564 54.593 54.000 0.048 0.000 0.877 211 D CB 0.290 41.113 40.800 0.038 0.000 1.176 211 D HN 0.580 nan 8.370 nan 0.000 0.461 212 L N 4.619 125.871 121.223 0.049 0.000 2.409 212 L HA 0.481 4.821 4.340 -0.001 0.000 0.262 212 L C -2.174 174.728 176.870 0.053 0.000 0.992 212 L CA -2.069 52.801 54.840 0.050 0.000 0.817 212 L CB 2.358 44.430 42.059 0.021 0.000 1.350 212 L HN 0.303 nan 8.230 nan 0.000 0.411 213 P HA 0.101 nan 4.420 nan 0.000 0.269 213 P C -0.877 176.462 177.300 0.065 0.000 1.209 213 P CA -0.150 63.007 63.100 0.095 0.000 0.776 213 P CB 1.121 32.917 31.700 0.160 0.000 0.876 214 V N 3.836 123.787 119.914 0.062 0.000 2.417 214 V HA 0.274 4.394 4.120 -0.001 0.000 0.291 214 V C 0.294 176.428 176.094 0.068 0.000 1.024 214 V CA -0.743 61.582 62.300 0.041 0.000 0.861 214 V CB 2.038 33.898 31.823 0.063 0.000 0.985 214 V HN 0.379 nan 8.190 nan 0.000 0.436 215 V N 7.275 127.195 119.914 0.009 0.000 2.483 215 V HA 0.602 4.722 4.120 -0.001 0.000 0.295 215 V C -0.574 175.501 176.094 -0.032 0.000 1.035 215 V CA -0.415 61.881 62.300 -0.006 0.000 0.896 215 V CB 1.674 33.478 31.823 -0.032 0.000 0.986 215 V HN 0.736 nan 8.190 nan 0.000 0.447 216 L N 6.239 127.430 121.223 -0.054 0.000 2.307 216 L HA 0.698 5.037 4.340 -0.001 0.000 0.284 216 L C 0.066 176.805 176.870 -0.219 0.000 1.023 216 L CA -0.105 54.678 54.840 -0.095 0.000 0.810 216 L CB 1.859 43.864 42.059 -0.090 0.000 1.231 216 L HN 0.774 nan 8.230 nan 0.000 0.423 217 T N 1.180 115.627 114.554 -0.179 0.000 2.778 217 T HA 0.859 5.209 4.350 -0.001 0.000 0.293 217 T C -0.713 173.906 174.700 -0.135 0.000 1.144 217 T CA 0.161 62.113 62.100 -0.246 0.000 1.010 217 T CB 1.978 70.736 68.868 -0.184 0.000 1.325 217 T HN 1.023 nan 8.240 nan 0.000 0.515 218 G N -0.578 108.145 108.800 -0.129 0.000 2.539 218 G HA2 0.291 4.250 3.960 -0.001 0.000 0.686 218 G HA3 0.291 4.250 3.960 -0.001 0.000 0.686 218 G C 0.736 175.617 174.900 -0.032 0.000 1.258 218 G CA 0.050 45.116 45.100 -0.057 0.000 0.846 218 G HN 1.289 nan 8.290 nan 0.000 0.647 219 G N -0.867 107.922 108.800 -0.017 0.000 2.462 219 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.220 219 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.220 219 G C 1.180 176.089 174.900 0.015 0.000 1.121 219 G CA 1.627 46.714 45.100 -0.021 0.000 0.758 219 G HN 0.778 nan 8.290 nan 0.000 0.559 220 Q N 0.122 119.966 119.800 0.073 0.000 2.188 220 Q HA 0.155 4.494 4.340 -0.001 0.000 0.212 220 Q C 2.097 178.173 176.000 0.127 0.000 0.846 220 Q CA 0.288 56.160 55.803 0.115 0.000 0.989 220 Q CB 0.762 29.653 28.738 0.255 0.000 1.114 220 Q HN 0.568 nan 8.270 nan 0.000 0.488 221 S N -0.283 115.487 115.700 0.118 0.000 2.439 221 S HA 0.004 4.474 4.470 -0.001 0.000 0.224 221 S C 1.743 176.440 174.600 0.162 0.000 1.029 221 S CA 0.186 58.480 58.200 0.157 0.000 0.946 221 S CB 0.118 63.410 63.200 0.152 0.000 0.797 221 S HN 0.167 nan 8.310 nan 0.000 0.504 222 K N 1.662 122.162 120.400 0.167 0.000 2.044 222 K HA -0.096 4.223 4.320 -0.001 0.000 0.210 222 K C 2.185 178.749 176.600 -0.061 0.000 1.049 222 K CA 1.968 58.294 56.287 0.065 0.000 0.927 222 K CB -0.730 31.811 32.500 0.068 0.000 0.713 222 K HN 0.702 nan 8.250 nan 0.000 0.443 223 I N -1.785 118.736 120.570 -0.082 0.000 2.315 223 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 223 I C 1.435 177.449 176.117 -0.170 0.000 1.125 223 I CA 1.308 62.518 61.300 -0.149 0.000 1.392 223 I CB -0.329 37.539 38.000 -0.220 0.000 1.065 223 I HN -0.148 nan 8.210 nan 0.000 0.424 224 V N 0.676 120.503 119.914 -0.144 0.000 3.528 224 V HA 0.071 4.191 4.120 -0.001 0.000 0.294 224 V C 2.178 178.233 176.094 -0.066 0.000 1.404 224 V CA 0.066 62.299 62.300 -0.112 0.000 1.065 224 V CB -0.023 31.752 31.823 -0.080 0.000 0.904 224 V HN 0.329 nan 8.190 nan 0.000 0.435 225 K N 1.166 121.506 120.400 -0.099 0.000 2.089 225 K HA -0.271 4.049 4.320 -0.001 0.000 0.210 225 K C 1.371 177.953 176.600 -0.031 0.000 1.048 225 K CA 2.238 58.432 56.287 -0.154 0.000 0.926 225 K CB -0.026 32.239 32.500 -0.392 0.000 0.714 225 K HN 0.403 nan 8.250 nan 0.000 0.448 226 D N -0.086 120.280 120.400 -0.057 0.000 2.348 226 D HA -0.070 4.570 4.640 -0.001 0.000 0.216 226 D C 1.582 177.872 176.300 -0.016 0.000 0.970 226 D CA 0.859 54.841 54.000 -0.030 0.000 0.889 226 D CB 0.102 40.864 40.800 -0.062 0.000 0.912 226 D HN 0.343 nan 8.370 nan 0.000 0.524 227 M N -0.420 119.167 119.600 -0.022 0.000 2.492 227 M HA 0.178 4.658 4.480 -0.001 0.000 0.255 227 M C 0.246 176.548 176.300 0.003 0.000 1.139 227 M CA 0.415 55.695 55.300 -0.033 0.000 1.096 227 M CB 0.967 33.523 32.600 -0.073 0.000 1.360 227 M HN -0.184 nan 8.290 nan 0.000 0.480 228 I N 0.321 120.925 120.570 0.056 0.000 2.474 228 I HA 0.261 4.431 4.170 -0.001 0.000 0.294 228 I C 0.027 176.258 176.117 0.189 0.000 1.005 228 I CA -0.903 60.454 61.300 0.096 0.000 1.113 228 I CB 1.748 39.800 38.000 0.086 0.000 1.289 228 I HN -0.055 nan 8.210 nan 0.000 0.436 229 K N 6.595 127.069 120.400 0.123 0.000 2.412 229 K HA 0.161 4.480 4.320 -0.001 0.000 0.281 229 K C -0.879 175.824 176.600 0.170 0.000 1.027 229 K CA 0.111 56.453 56.287 0.091 0.000 0.989 229 K CB 0.338 32.864 32.500 0.042 0.000 0.935 229 K HN 0.746 nan 8.250 nan 0.000 0.475 230 H N 1.373 120.456 119.070 0.022 0.000 3.042 230 H HA 0.195 4.750 4.556 -0.001 0.000 0.346 230 H C -0.727 174.619 175.328 0.030 0.000 1.294 230 H CA -0.796 55.272 56.048 0.032 0.000 1.141 230 H CB 1.225 31.022 29.762 0.059 0.000 1.872 230 H HN 0.490 nan 8.280 nan 0.000 0.541 231 E N 1.250 121.489 120.200 0.066 0.000 2.251 231 E HA 0.325 4.674 4.350 -0.001 0.000 0.194 231 E C 0.054 176.696 176.600 0.070 0.000 0.964 231 E CA 0.568 56.976 56.400 0.014 0.000 0.868 231 E CB 0.702 30.423 29.700 0.036 0.000 0.828 231 E HN 0.498 nan 8.360 nan 0.000 0.481 232 I N 0.062 120.724 120.570 0.154 0.000 2.533 232 I HA 0.302 4.472 4.170 -0.001 0.000 0.290 232 I C -1.257 175.011 176.117 0.252 0.000 1.056 232 I CA -0.986 60.371 61.300 0.094 0.000 1.057 232 I CB 2.061 39.903 38.000 -0.263 0.000 1.240 232 I HN -0.176 nan 8.210 nan 0.000 0.423 233 F N 5.807 125.815 119.950 0.096 0.000 2.403 233 F HA 0.514 5.041 4.527 -0.001 0.000 0.355 233 F C -0.832 174.973 175.800 0.010 0.000 1.119 233 F CA -0.366 57.642 58.000 0.015 0.000 1.007 233 F CB 0.828 39.858 39.000 0.049 0.000 1.194 233 F HN 0.355 nan 8.300 nan 0.000 0.443 234 D N 5.035 125.145 120.400 -0.483 0.000 2.358 234 D HA 0.153 4.793 4.640 -0.001 0.000 0.253 234 D C 0.451 176.510 176.300 -0.402 0.000 1.288 234 D CA -0.107 53.720 54.000 -0.289 0.000 0.950 234 D CB 0.990 41.771 40.800 -0.032 0.000 1.197 234 D HN 0.713 nan 8.370 nan 0.000 0.550 235 E N 0.988 120.906 120.200 -0.471 0.000 2.333 235 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 235 E C 0.188 176.650 176.600 -0.229 0.000 1.007 235 E CA 0.760 56.946 56.400 -0.356 0.000 0.845 235 E CB 0.436 29.974 29.700 -0.270 0.000 0.766 235 E HN 0.375 nan 8.360 nan 0.000 0.507 236 D N -0.098 120.177 120.400 -0.210 0.000 2.368 236 D HA 0.006 4.646 4.640 -0.001 0.000 0.218 236 D C 1.406 177.560 176.300 -0.244 0.000 1.112 236 D CA -0.084 53.756 54.000 -0.268 0.000 0.834 236 D CB 0.360 40.939 40.800 -0.369 0.000 0.953 236 D HN 0.080 nan 8.370 nan 0.000 0.505 237 L N 0.942 122.087 121.223 -0.131 0.000 2.013 237 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 237 L C 2.077 178.920 176.870 -0.044 0.000 1.073 237 L CA 1.848 56.669 54.840 -0.031 0.000 0.753 237 L CB -0.804 41.266 42.059 0.017 0.000 0.890 237 L HN -0.030 nan 8.230 nan 0.000 0.432 238 T N 0.304 114.809 114.554 -0.081 0.000 2.708 238 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 238 T C 1.890 176.537 174.700 -0.088 0.000 1.037 238 T CA 1.978 64.037 62.100 -0.068 0.000 1.146 238 T CB -0.563 68.258 68.868 -0.077 0.000 0.865 238 T HN 0.613 nan 8.240 nan 0.000 0.435 239 I N -0.045 120.425 120.570 -0.167 0.000 2.315 239 I HA -0.097 4.073 4.170 -0.001 0.000 0.248 239 I C 2.216 178.211 176.117 -0.203 0.000 1.117 239 I CA 1.448 62.634 61.300 -0.189 0.000 1.404 239 I CB -0.478 37.367 38.000 -0.258 0.000 1.071 239 I HN 0.086 nan 8.210 nan 0.000 0.419 240 K N 1.738 121.935 120.400 -0.338 0.000 2.063 240 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 240 K C 2.267 178.941 176.600 0.123 0.000 1.048 240 K CA 1.676 57.883 56.287 -0.134 0.000 0.928 240 K CB -0.591 31.881 32.500 -0.046 0.000 0.713 240 K HN 0.600 nan 8.250 nan 0.000 0.442 241 G N 0.897 109.773 108.800 0.126 0.000 2.422 241 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 241 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 241 G C 1.568 176.563 174.900 0.159 0.000 1.146 241 G CA 0.662 45.876 45.100 0.190 0.000 0.769 241 G HN 0.092 nan 8.290 nan 0.000 0.547 242 V N -0.064 119.898 119.914 0.080 0.000 2.295 242 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 242 V C 2.261 178.407 176.094 0.085 0.000 1.049 242 V CA 1.873 64.205 62.300 0.054 0.000 1.024 242 V CB -0.769 31.067 31.823 0.021 0.000 0.648 242 V HN 0.508 nan 8.190 nan 0.000 0.447 243 Y N 0.554 120.881 120.300 0.046 0.000 2.097 243 Y HA -0.283 4.266 4.550 -0.001 0.000 0.282 243 Y C 2.790 178.661 175.900 -0.049 0.000 1.152 243 Y CA 2.231 60.353 58.100 0.038 0.000 1.136 243 Y CB -0.423 38.050 38.460 0.023 0.000 0.975 243 Y HN 0.334 nan 8.280 nan 0.000 0.498 244 H N -1.172 117.974 119.070 0.127 0.000 2.353 244 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 244 H C 2.175 177.451 175.328 -0.087 0.000 1.090 244 H CA 1.759 57.814 56.048 0.012 0.000 1.327 244 H CB -1.029 28.824 29.762 0.152 0.000 1.383 244 H HN 0.502 nan 8.280 nan 0.000 0.508 245 F N 0.953 120.885 119.950 -0.030 0.000 2.102 245 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 245 F C 2.418 178.062 175.800 -0.260 0.000 1.105 245 F CA 1.450 59.394 58.000 -0.094 0.000 1.239 245 F CB -0.413 38.548 39.000 -0.064 0.000 0.991 245 F HN 0.080 nan 8.300 nan 0.000 0.474 246 C N -0.926 118.201 119.300 -0.288 0.000 2.519 246 C HA 0.064 4.524 4.460 -0.001 0.000 0.281 246 C C 2.179 176.566 174.990 -1.005 0.000 1.331 246 C CA 0.569 59.135 59.018 -0.754 0.000 1.725 246 C CB -1.228 25.779 27.740 -1.222 0.000 2.079 246 C HN 0.498 nan 8.230 nan 0.000 0.496 247 F N 0.075 119.706 119.950 -0.531 0.000 2.817 247 F HA 0.323 4.849 4.527 -0.001 0.000 0.333 247 F C 1.694 177.082 175.800 -0.687 0.000 1.085 247 F CA 0.031 57.603 58.000 -0.714 0.000 1.170 247 F CB -0.414 37.824 39.000 -1.270 0.000 1.066 247 F HN 0.177 nan 8.300 nan 0.000 0.564 248 G N 0.000 108.509 108.800 -0.485 0.000 5.446 248 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 248 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 248 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925