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 3i8i_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.058 0.000 1.155 2 P CA 0.000 63.130 63.100 0.050 0.000 0.800 2 P CB 0.000 31.731 31.700 0.051 0.000 0.726 3 L N -0.623 120.633 121.223 0.055 0.000 2.563 3 L HA -0.174 4.166 4.340 0.000 0.000 0.230 3 L C 1.634 178.530 176.870 0.044 0.000 1.162 3 L CA 1.263 56.140 54.840 0.062 0.000 0.812 3 L CB -0.160 41.931 42.059 0.054 0.000 0.935 3 L HN 0.526 nan 8.230 nan 0.000 0.451 4 D N -0.279 120.140 120.400 0.031 0.000 1.992 4 D HA 0.100 4.740 4.640 0.000 0.000 0.304 4 D C 0.408 176.707 176.300 -0.002 0.000 1.099 4 D CA 0.585 54.593 54.000 0.013 0.000 0.846 4 D CB 0.606 41.414 40.800 0.014 0.000 1.011 4 D HN -0.202 nan 8.370 nan 0.000 0.336 5 V N -0.526 119.390 119.914 0.003 0.000 3.393 5 V HA -0.103 4.017 4.120 0.000 0.000 0.487 5 V C 1.110 177.184 176.094 -0.034 0.000 0.682 5 V CA 0.109 62.410 62.300 0.001 0.000 2.033 5 V CB -1.255 30.580 31.823 0.021 0.000 2.477 5 V HN 0.687 nan 8.190 nan 0.000 0.503 6 A N 3.982 126.797 122.820 -0.009 0.000 1.821 6 A HA -0.079 4.241 4.320 0.000 0.000 0.215 6 A C 1.830 179.389 177.584 -0.042 0.000 1.216 6 A CA 2.195 54.224 52.037 -0.014 0.000 0.615 6 A CB -0.382 18.625 19.000 0.012 0.000 0.862 6 A HN 1.591 nan 8.150 nan 0.000 0.450 7 L N -0.366 120.855 121.223 -0.004 0.000 2.137 7 L HA -0.279 4.061 4.340 0.000 0.000 0.213 7 L C 2.571 179.314 176.870 -0.212 0.000 1.085 7 L CA 2.408 57.253 54.840 0.008 0.000 0.760 7 L CB -0.260 41.893 42.059 0.158 0.000 0.893 7 L HN 0.621 nan 8.230 nan 0.000 0.434 8 K N -0.216 119.908 120.400 -0.460 0.000 2.002 8 K HA -0.268 4.052 4.320 0.000 0.000 0.209 8 K C 2.326 178.643 176.600 -0.473 0.000 1.048 8 K CA 1.631 57.293 56.287 -1.042 0.000 0.930 8 K CB -0.197 31.698 32.500 -1.009 0.000 0.714 8 K HN 0.238 nan 8.250 nan 0.000 0.438 9 R N 0.878 121.260 120.500 -0.198 0.000 2.097 9 R HA -0.157 4.183 4.340 0.000 0.000 0.236 9 R C 2.338 178.616 176.300 -0.036 0.000 1.135 9 R CA 1.748 57.827 56.100 -0.035 0.000 0.934 9 R CB -0.208 30.079 30.300 -0.020 0.000 0.846 9 R HN 0.052 nan 8.270 nan 0.000 0.431 10 K N -0.051 120.321 120.400 -0.047 0.000 2.304 10 K HA -0.242 4.078 4.320 0.000 0.000 0.204 10 K C 1.784 178.380 176.600 -0.007 0.000 1.044 10 K CA 1.524 57.805 56.287 -0.010 0.000 0.932 10 K CB -0.305 32.207 32.500 0.020 0.000 0.735 10 K HN 0.303 nan 8.250 nan 0.000 0.468 11 Y N -0.074 120.098 120.300 -0.212 0.000 2.138 11 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 11 Y C 1.932 177.710 175.900 -0.204 0.000 1.115 11 Y CA 1.508 59.455 58.100 -0.256 0.000 1.105 11 Y CB -0.732 37.400 38.460 -0.547 0.000 1.004 11 Y HN -0.031 nan 8.280 nan 0.000 0.494 12 Y N 1.372 121.516 120.300 -0.260 0.000 2.114 12 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 12 Y C 1.423 177.188 175.900 -0.226 0.000 1.143 12 Y CA 1.633 59.545 58.100 -0.312 0.000 1.135 12 Y CB -0.962 37.431 38.460 -0.112 0.000 0.980 12 Y HN 0.333 nan 8.280 nan 0.000 0.499 13 E N 0.673 120.888 120.200 0.024 0.000 2.028 13 E HA 0.263 4.613 4.350 0.000 0.000 0.275 13 E C 0.009 176.590 176.600 -0.032 0.000 1.171 13 E CA 0.259 56.653 56.400 -0.009 0.000 1.186 13 E CB 0.468 30.172 29.700 0.006 0.000 1.256 13 E HN 0.607 nan 8.360 nan 0.000 0.474 14 E N 0.588 120.751 120.200 -0.060 0.000 2.100 14 E HA -0.189 4.161 4.350 0.000 0.000 0.281 14 E C 0.892 177.456 176.600 -0.059 0.000 1.061 14 E CA 0.609 56.982 56.400 -0.044 0.000 2.102 14 E CB -0.811 28.878 29.700 -0.018 0.000 2.840 14 E HN 0.149 nan 8.360 nan 0.000 1.121 15 V N 2.212 122.086 119.914 -0.066 0.000 2.282 15 V HA -0.289 3.831 4.120 0.000 0.000 0.249 15 V C 2.401 178.430 176.094 -0.108 0.000 1.057 15 V CA 2.601 64.877 62.300 -0.040 0.000 1.032 15 V CB -0.818 31.033 31.823 0.047 0.000 0.645 15 V HN 0.290 nan 8.190 nan 0.000 0.447 16 R N 1.216 121.529 120.500 -0.312 0.000 2.148 16 R HA -0.152 4.188 4.340 0.000 0.000 0.230 16 R C 0.217 176.469 176.300 -0.078 0.000 1.120 16 R CA 2.704 58.628 56.100 -0.293 0.000 0.902 16 R CB -1.860 28.216 30.300 -0.373 0.000 0.839 16 R HN 0.475 nan 8.270 nan 0.000 0.431 17 P HA -0.223 nan 4.420 nan 0.000 0.216 17 P C 0.816 178.112 177.300 -0.007 0.000 1.157 17 P CA 1.784 64.870 63.100 -0.023 0.000 0.880 17 P CB -0.078 31.602 31.700 -0.033 0.000 0.791 18 E N 0.195 120.387 120.200 -0.014 0.000 2.114 18 E HA -0.190 4.160 4.350 0.000 0.000 0.199 18 E C 2.182 178.784 176.600 0.003 0.000 1.008 18 E CA 1.351 57.742 56.400 -0.016 0.000 0.810 18 E CB -1.209 28.484 29.700 -0.011 0.000 0.739 18 E HN 0.221 nan 8.360 nan 0.000 0.456 19 L N -0.171 121.101 121.223 0.082 0.000 2.027 19 L HA -0.143 4.197 4.340 0.000 0.000 0.206 19 L C 2.329 179.296 176.870 0.161 0.000 1.074 19 L CA 0.600 55.577 54.840 0.228 0.000 0.745 19 L CB -0.446 41.816 42.059 0.340 0.000 0.898 19 L HN 0.223 nan 8.230 nan 0.000 0.433 20 I N -0.001 120.647 120.570 0.131 0.000 2.248 20 I HA -0.320 3.850 4.170 0.000 0.000 0.248 20 I C 2.677 178.779 176.117 -0.025 0.000 1.107 20 I CA 1.557 62.912 61.300 0.091 0.000 1.373 20 I CB -1.100 36.946 38.000 0.077 0.000 1.055 20 I HN 0.377 nan 8.210 nan 0.000 0.418 21 R N 0.743 121.219 120.500 -0.040 0.000 2.056 21 R HA -0.083 4.257 4.340 0.000 0.000 0.227 21 R C 2.550 178.756 176.300 -0.157 0.000 1.149 21 R CA 0.840 56.890 56.100 -0.083 0.000 0.937 21 R CB -0.083 30.172 30.300 -0.073 0.000 0.835 21 R HN 0.153 nan 8.270 nan 0.000 0.430 22 R N -0.388 119.984 120.500 -0.215 0.000 2.113 22 R HA -0.182 4.158 4.340 0.000 0.000 0.244 22 R C 1.989 177.922 176.300 -0.613 0.000 1.142 22 R CA 1.817 57.653 56.100 -0.440 0.000 0.953 22 R CB -0.409 29.543 30.300 -0.580 0.000 0.860 22 R HN 0.329 nan 8.270 nan 0.000 0.438 23 F N -0.872 118.897 119.950 -0.302 0.000 2.720 23 F HA 0.294 4.821 4.527 0.000 0.000 0.301 23 F C 1.023 176.486 175.800 -0.562 0.000 1.103 23 F CA 0.191 57.910 58.000 -0.468 0.000 1.291 23 F CB 0.344 38.916 39.000 -0.713 0.000 1.086 23 F HN 0.111 nan 8.300 nan 0.000 0.592 24 G N 1.389 110.015 108.800 -0.291 0.000 2.402 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.206 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.206 24 G C -1.071 173.722 174.900 -0.178 0.000 0.637 24 G CA -0.363 44.628 45.100 -0.182 0.000 0.974 24 G HN 0.236 nan 8.290 nan 0.000 0.308 25 Y N 0.555 120.897 120.300 0.071 0.000 2.377 25 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 25 Y C 1.164 177.087 175.900 0.037 0.000 1.011 25 Y CA -0.921 57.213 58.100 0.057 0.000 1.093 25 Y CB 2.037 40.529 38.460 0.053 0.000 1.201 25 Y HN 0.647 nan 8.280 nan 0.000 0.455 26 Q N 0.137 120.065 119.800 0.213 0.000 2.403 26 Q HA 0.111 4.451 4.340 0.000 0.000 0.203 26 Q C -0.581 175.483 176.000 0.106 0.000 0.932 26 Q CA 0.544 56.422 55.803 0.125 0.000 0.945 26 Q CB 0.318 29.116 28.738 0.099 0.000 1.045 26 Q HN 0.431 nan 8.270 nan 0.000 0.511 27 N N -0.100 118.670 118.700 0.115 0.000 2.425 27 N HA 0.060 4.800 4.740 0.000 0.000 0.289 27 N C 0.524 176.027 175.510 -0.011 0.000 1.074 27 N CA 0.036 53.131 53.050 0.074 0.000 0.905 27 N CB 2.265 40.828 38.487 0.127 0.000 1.586 27 N HN 0.029 nan 8.380 nan 0.000 0.490 28 V N 1.320 121.155 119.914 -0.132 0.000 2.764 28 V HA -0.165 3.955 4.120 0.000 0.000 0.261 28 V C 1.384 177.172 176.094 -0.509 0.000 1.108 28 V CA 1.388 63.480 62.300 -0.346 0.000 1.129 28 V CB -0.899 30.606 31.823 -0.529 0.000 0.701 28 V HN 0.665 nan 8.190 nan 0.000 0.495 29 W N 0.462 121.753 121.300 -0.014 0.000 2.580 29 W HA 0.213 4.873 4.660 0.000 0.000 0.287 29 W C 2.566 179.009 176.519 -0.126 0.000 1.175 29 W CA 0.510 57.836 57.345 -0.032 0.000 1.409 29 W CB -0.290 29.159 29.460 -0.018 0.000 1.101 29 W HN 0.120 nan 8.180 nan 0.000 0.558 30 E N 0.541 120.734 120.200 -0.012 0.000 2.169 30 E HA -0.225 4.125 4.350 0.000 0.000 0.202 30 E C 0.971 177.154 176.600 -0.694 0.000 1.016 30 E CA 1.087 57.310 56.400 -0.296 0.000 0.817 30 E CB -0.604 28.901 29.700 -0.324 0.000 0.736 30 E HN -0.018 nan 8.360 nan 0.000 0.462 31 V N 2.746 122.264 119.914 -0.660 0.000 2.458 31 V HA 0.015 4.135 4.120 0.000 0.000 0.287 31 V C -2.291 173.710 176.094 -0.156 0.000 1.009 31 V CA -1.559 60.429 62.300 -0.521 0.000 1.091 31 V CB 0.394 32.192 31.823 -0.042 0.000 0.960 31 V HN -0.052 nan 8.190 nan 0.000 0.476 32 P HA 0.027 nan 4.420 nan 0.000 0.259 32 P C -1.068 176.323 177.300 0.153 0.000 1.163 32 P CA 0.611 63.723 63.100 0.021 0.000 0.760 32 P CB 0.166 31.878 31.700 0.020 0.000 0.762 33 R N 3.520 124.089 120.500 0.115 0.000 2.272 33 R HA 0.290 4.630 4.340 0.000 0.000 0.323 33 R C -0.324 175.959 176.300 -0.028 0.000 1.002 33 R CA -0.760 55.399 56.100 0.099 0.000 0.900 33 R CB 0.512 30.909 30.300 0.162 0.000 1.151 33 R HN 0.449 nan 8.270 nan 0.000 0.507 34 L N 3.484 124.628 121.223 -0.131 0.000 2.534 34 L HA 0.174 4.514 4.340 0.000 0.000 0.271 34 L C -0.672 176.048 176.870 -0.250 0.000 1.178 34 L CA 0.519 55.254 54.840 -0.177 0.000 0.907 34 L CB -0.031 41.895 42.059 -0.222 0.000 1.164 34 L HN 0.722 nan 8.230 nan 0.000 0.482 35 E N 5.101 125.197 120.200 -0.174 0.000 2.304 35 E HA 0.490 4.840 4.350 0.000 0.000 0.277 35 E C -1.037 175.476 176.600 -0.145 0.000 0.898 35 E CA -0.973 55.324 56.400 -0.172 0.000 0.764 35 E CB 1.088 30.746 29.700 -0.069 0.000 1.216 35 E HN 0.583 nan 8.360 nan 0.000 0.419 36 K N 1.151 121.445 120.400 -0.177 0.000 6.806 36 K HA -0.093 4.227 4.320 0.000 0.000 0.764 36 K C -1.816 174.709 176.600 -0.125 0.000 2.469 36 K CA 0.337 56.542 56.287 -0.137 0.000 1.793 36 K CB -0.406 32.039 32.500 -0.092 0.000 2.301 36 K HN 0.536 nan 8.250 nan 0.000 0.246 37 V N 5.459 125.293 119.914 -0.133 0.000 2.569 37 V HA 0.388 4.508 4.120 0.000 0.000 0.301 37 V C -0.488 175.516 176.094 -0.150 0.000 1.044 37 V CA -0.834 61.404 62.300 -0.104 0.000 0.874 37 V CB 2.132 33.919 31.823 -0.060 0.000 1.002 37 V HN 0.465 nan 8.190 nan 0.000 0.424 38 V N 6.304 126.143 119.914 -0.125 0.000 2.370 38 V HA 0.503 4.623 4.120 0.000 0.000 0.283 38 V C -0.009 175.991 176.094 -0.156 0.000 1.023 38 V CA -0.479 61.732 62.300 -0.148 0.000 0.857 38 V CB 1.596 33.356 31.823 -0.106 0.000 0.985 38 V HN 0.677 nan 8.190 nan 0.000 0.443 39 I N 5.379 125.813 120.570 -0.226 0.000 2.312 39 I HA 0.328 4.498 4.170 0.000 0.000 0.291 39 I C 0.380 176.418 176.117 -0.131 0.000 1.031 39 I CA 0.246 61.425 61.300 -0.202 0.000 1.293 39 I CB 0.438 38.237 38.000 -0.336 0.000 1.403 39 I HN 0.682 nan 8.210 nan 0.000 0.484 40 N N 6.305 124.957 118.700 -0.081 0.000 2.272 40 N HA 0.386 5.126 4.740 0.000 0.000 0.305 40 N C -1.356 174.129 175.510 -0.042 0.000 1.103 40 N CA -0.587 52.425 53.050 -0.064 0.000 0.791 40 N CB 1.996 40.448 38.487 -0.058 0.000 1.356 40 N HN 0.592 nan 8.380 nan 0.000 0.486 41 Q N 1.233 121.009 119.800 -0.040 0.000 2.337 41 Q HA 0.290 4.630 4.340 0.000 0.000 0.264 41 Q C -0.519 175.464 176.000 -0.027 0.000 1.007 41 Q CA -0.788 55.000 55.803 -0.026 0.000 0.727 41 Q CB 1.883 30.607 28.738 -0.023 0.000 1.256 41 Q HN 0.696 nan 8.270 nan 0.000 0.467 42 G N 2.733 111.517 108.800 -0.027 0.000 2.444 42 G HA2 0.350 4.310 3.960 0.000 0.000 0.303 42 G HA3 0.350 4.310 3.960 0.000 0.000 0.303 42 G C -0.320 174.565 174.900 -0.025 0.000 1.032 42 G CA -0.198 44.884 45.100 -0.030 0.000 1.137 42 G HN 0.359 nan 8.290 nan 0.000 0.430 43 L N 3.787 124.998 121.223 -0.021 0.000 2.828 43 L HA 0.308 4.648 4.340 0.000 0.000 0.233 43 L C 1.797 178.660 176.870 -0.011 0.000 1.250 43 L CA -0.307 54.524 54.840 -0.015 0.000 1.125 43 L CB 0.968 43.019 42.059 -0.012 0.000 1.432 43 L HN 0.554 nan 8.230 nan 0.000 0.444 44 G N -0.427 108.364 108.800 -0.015 0.000 2.470 44 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 44 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 44 G C 1.241 176.144 174.900 0.006 0.000 1.121 44 G CA 0.307 45.404 45.100 -0.004 0.000 0.766 44 G HN 0.584 nan 8.290 nan 0.000 0.553 45 E N 0.983 121.183 120.200 0.001 0.000 2.267 45 E HA -0.089 4.261 4.350 0.000 0.000 0.197 45 E C 1.919 178.523 176.600 0.006 0.000 0.998 45 E CA 0.981 57.385 56.400 0.006 0.000 0.830 45 E CB -0.332 29.369 29.700 0.002 0.000 0.751 45 E HN 0.422 nan 8.360 nan 0.000 0.491 46 A N 1.414 124.235 122.820 0.003 0.000 2.708 46 A HA 0.117 4.437 4.320 0.000 0.000 0.293 46 A C 1.509 179.096 177.584 0.004 0.000 1.303 46 A CA -0.368 51.670 52.037 0.002 0.000 0.949 46 A CB -0.233 18.765 19.000 -0.003 0.000 1.121 46 A HN 0.032 nan 8.150 nan 0.000 0.542 47 K N 0.089 120.496 120.400 0.011 0.000 2.574 47 K HA -0.067 4.253 4.320 0.000 0.000 0.193 47 K C 0.375 176.983 176.600 0.012 0.000 1.035 47 K CA 1.193 57.489 56.287 0.015 0.000 0.982 47 K CB 0.078 32.595 32.500 0.028 0.000 0.795 47 K HN 0.361 nan 8.250 nan 0.000 0.491 48 E N 0.289 120.494 120.200 0.008 0.000 3.242 48 E HA 0.097 4.447 4.350 0.000 0.000 0.122 48 E C -1.832 174.770 176.600 0.003 0.000 0.893 48 E CA -0.141 56.262 56.400 0.006 0.000 1.520 48 E CB 0.339 30.043 29.700 0.008 0.000 1.004 48 E HN 0.095 nan 8.360 nan 0.000 0.373 49 D N -0.066 120.334 120.400 0.001 0.000 2.318 49 D HA 0.288 4.928 4.640 0.000 0.000 0.233 49 D C 0.475 176.772 176.300 -0.004 0.000 1.348 49 D CA 0.257 54.257 54.000 -0.001 0.000 0.983 49 D CB 1.347 42.146 40.800 -0.001 0.000 1.416 49 D HN 0.155 nan 8.370 nan 0.000 0.558 50 A N 2.788 125.605 122.820 -0.005 0.000 1.902 50 A HA -0.181 4.139 4.320 0.000 0.000 0.217 50 A C 2.036 179.615 177.584 -0.008 0.000 1.181 50 A CA 1.134 53.167 52.037 -0.007 0.000 0.623 50 A CB -0.069 18.927 19.000 -0.008 0.000 0.818 50 A HN 0.470 nan 8.150 nan 0.000 0.443 51 R N -0.375 120.120 120.500 -0.007 0.000 2.112 51 R HA -0.178 4.162 4.340 0.000 0.000 0.242 51 R C 1.948 178.243 176.300 -0.009 0.000 1.137 51 R CA 1.748 57.843 56.100 -0.008 0.000 0.944 51 R CB -0.647 29.648 30.300 -0.008 0.000 0.857 51 R HN 0.452 nan 8.270 nan 0.000 0.435 52 I N 1.048 121.613 120.570 -0.007 0.000 2.179 52 I HA -0.250 3.920 4.170 0.000 0.000 0.242 52 I C 2.488 178.600 176.117 -0.008 0.000 1.088 52 I CA 1.196 62.492 61.300 -0.007 0.000 1.357 52 I CB -1.074 36.923 38.000 -0.004 0.000 1.051 52 I HN 0.239 nan 8.210 nan 0.000 0.409 53 L N 1.401 122.618 121.223 -0.009 0.000 1.950 53 L HA -0.230 4.110 4.340 0.000 0.000 0.210 53 L C 2.739 179.600 176.870 -0.014 0.000 1.079 53 L CA 1.967 56.800 54.840 -0.011 0.000 0.754 53 L CB -0.702 41.350 42.059 -0.011 0.000 0.889 53 L HN 0.352 nan 8.230 nan 0.000 0.433 54 E N 0.231 120.423 120.200 -0.014 0.000 2.253 54 E HA -0.373 3.977 4.350 0.000 0.000 0.202 54 E C 1.968 178.558 176.600 -0.016 0.000 1.014 54 E CA 1.802 58.193 56.400 -0.016 0.000 0.823 54 E CB -0.416 29.275 29.700 -0.014 0.000 0.736 54 E HN 0.494 nan 8.360 nan 0.000 0.478 55 K N 1.670 122.062 120.400 -0.014 0.000 2.026 55 K HA -0.070 4.250 4.320 0.000 0.000 0.208 55 K C 1.997 178.589 176.600 -0.014 0.000 1.048 55 K CA 1.925 58.204 56.287 -0.014 0.000 0.929 55 K CB -0.552 31.940 32.500 -0.013 0.000 0.713 55 K HN 0.201 nan 8.250 nan 0.000 0.439 56 A N -0.049 122.763 122.820 -0.013 0.000 2.132 56 A HA 0.330 4.650 4.320 0.000 0.000 0.213 56 A C 2.154 179.724 177.584 -0.022 0.000 1.154 56 A CA 0.964 52.993 52.037 -0.013 0.000 0.753 56 A CB -0.492 18.503 19.000 -0.007 0.000 0.826 56 A HN 0.417 nan 8.150 nan 0.000 0.469 57 A N 0.164 122.970 122.820 -0.025 0.000 2.066 57 A HA -0.027 4.293 4.320 0.000 0.000 0.218 57 A C 2.027 179.589 177.584 -0.036 0.000 1.157 57 A CA 1.630 53.647 52.037 -0.033 0.000 0.670 57 A CB -0.254 18.729 19.000 -0.029 0.000 0.804 57 A HN 0.676 nan 8.150 nan 0.000 0.453 58 Q N -0.648 119.135 119.800 -0.030 0.000 2.349 58 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 58 Q C 1.611 177.592 176.000 -0.032 0.000 0.920 58 Q CA 1.161 56.946 55.803 -0.030 0.000 0.901 58 Q CB -0.467 28.257 28.738 -0.022 0.000 1.021 58 Q HN 0.622 nan 8.270 nan 0.000 0.519 59 E N 0.756 120.940 120.200 -0.027 0.000 2.085 59 E HA -0.187 4.163 4.350 0.000 0.000 0.194 59 E C 1.820 178.394 176.600 -0.044 0.000 0.994 59 E CA 1.239 57.626 56.400 -0.022 0.000 0.801 59 E CB -0.104 29.591 29.700 -0.009 0.000 0.743 59 E HN 0.493 nan 8.360 nan 0.000 0.453 60 L N 0.210 121.397 121.223 -0.060 0.000 1.994 60 L HA -0.169 4.171 4.340 0.000 0.000 0.208 60 L C 2.530 179.332 176.870 -0.114 0.000 1.071 60 L CA 1.259 56.037 54.840 -0.103 0.000 0.745 60 L CB -0.417 41.583 42.059 -0.098 0.000 0.892 60 L HN 0.232 nan 8.230 nan 0.000 0.431 61 A N -0.743 122.026 122.820 -0.084 0.000 2.139 61 A HA -0.240 4.080 4.320 0.000 0.000 0.221 61 A C 2.054 179.603 177.584 -0.060 0.000 1.159 61 A CA 1.488 53.481 52.037 -0.074 0.000 0.662 61 A CB -0.550 18.418 19.000 -0.054 0.000 0.796 61 A HN 0.407 nan 8.150 nan 0.000 0.463 62 L N -0.128 121.062 121.223 -0.055 0.000 2.131 62 L HA 0.022 4.362 4.340 0.000 0.000 0.206 62 L C 2.256 179.100 176.870 -0.042 0.000 1.087 62 L CA 1.842 56.660 54.840 -0.035 0.000 0.767 62 L CB -0.343 41.704 42.059 -0.021 0.000 0.917 62 L HN 0.615 nan 8.230 nan 0.000 0.441 63 I N -4.592 115.921 120.570 -0.094 0.000 2.716 63 I HA -0.048 4.122 4.170 0.000 0.000 0.259 63 I C 2.025 178.114 176.117 -0.047 0.000 1.172 63 I CA 1.459 62.682 61.300 -0.129 0.000 1.478 63 I CB -0.451 37.294 38.000 -0.425 0.000 1.104 63 I HN 0.192 nan 8.210 nan 0.000 0.439 64 T N -0.118 114.384 114.554 -0.087 0.000 3.044 64 T HA 0.285 4.635 4.350 0.000 0.000 0.250 64 T C 1.574 176.248 174.700 -0.043 0.000 1.081 64 T CA 0.720 62.769 62.100 -0.084 0.000 1.040 64 T CB -0.432 68.287 68.868 -0.249 0.000 0.962 64 T HN 0.758 nan 8.240 nan 0.000 0.506 65 G N 1.132 109.913 108.800 -0.031 0.000 2.166 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 65 G C -0.134 174.750 174.900 -0.028 0.000 0.986 65 G CA 0.708 45.799 45.100 -0.015 0.000 0.683 65 G HN 0.769 nan 8.290 nan 0.000 0.527 66 Q N -0.370 119.397 119.800 -0.055 0.000 2.331 66 Q HA 0.544 4.884 4.340 0.000 0.000 0.272 66 Q C -0.516 175.443 176.000 -0.067 0.000 1.062 66 Q CA -1.117 54.651 55.803 -0.059 0.000 0.806 66 Q CB 1.131 29.823 28.738 -0.077 0.000 1.312 66 Q HN 0.269 nan 8.270 nan 0.000 0.431 67 K N 3.215 123.583 120.400 -0.053 0.000 2.298 67 K HA 0.425 4.745 4.320 0.000 0.000 0.280 67 K C -2.435 174.129 176.600 -0.060 0.000 1.032 67 K CA -1.103 55.153 56.287 -0.051 0.000 0.958 67 K CB 0.081 32.558 32.500 -0.037 0.000 0.978 67 K HN 0.265 nan 8.250 nan 0.000 0.472 68 P HA 0.392 nan 4.420 nan 0.000 0.283 68 P C -1.220 176.050 177.300 -0.051 0.000 1.278 68 P CA -0.931 62.129 63.100 -0.066 0.000 0.834 68 P CB 1.595 33.250 31.700 -0.075 0.000 1.150 69 A N 0.685 123.475 122.820 -0.050 0.000 2.340 69 A HA 0.610 4.930 4.320 0.000 0.000 0.331 69 A C 0.219 177.780 177.584 -0.039 0.000 1.140 69 A CA -0.730 51.283 52.037 -0.040 0.000 0.801 69 A CB 0.907 19.884 19.000 -0.039 0.000 1.234 69 A HN 0.430 nan 8.150 nan 0.000 0.469 70 V N 0.205 120.101 119.914 -0.031 0.000 3.003 70 V HA 0.720 4.840 4.120 0.000 0.000 0.305 70 V C 0.215 176.293 176.094 -0.027 0.000 1.078 70 V CA 0.067 62.350 62.300 -0.028 0.000 1.083 70 V CB 0.801 32.611 31.823 -0.022 0.000 1.039 70 V HN 1.008 nan 8.190 nan 0.000 0.481 71 T N 2.456 116.994 114.554 -0.026 0.000 2.823 71 T HA 0.665 5.015 4.350 0.000 0.000 0.279 71 T C -0.314 174.375 174.700 -0.019 0.000 0.998 71 T CA -0.878 61.208 62.100 -0.024 0.000 0.994 71 T CB 1.507 70.358 68.868 -0.027 0.000 0.960 71 T HN 0.746 nan 8.240 nan 0.000 0.448 72 R N 1.537 122.027 120.500 -0.016 0.000 2.460 72 R HA 0.667 5.007 4.340 0.000 0.000 0.303 72 R C 0.159 176.453 176.300 -0.009 0.000 0.968 72 R CA -0.802 55.291 56.100 -0.012 0.000 0.889 72 R CB 1.481 31.775 30.300 -0.011 0.000 1.123 72 R HN 0.948 nan 8.270 nan 0.000 0.455 73 A N 3.000 125.816 122.820 -0.005 0.000 2.567 73 A HA -0.016 4.304 4.320 0.000 0.000 0.240 73 A C 1.021 178.603 177.584 -0.002 0.000 1.053 73 A CA 0.436 52.472 52.037 -0.002 0.000 0.755 73 A CB 0.254 19.257 19.000 0.004 0.000 0.978 73 A HN 0.728 nan 8.150 nan 0.000 0.507 74 K N 1.340 121.739 120.400 -0.002 0.000 2.044 74 K HA -0.072 4.248 4.320 0.000 0.000 0.204 74 K C 1.146 177.747 176.600 0.001 0.000 1.049 74 K CA 1.819 58.105 56.287 -0.003 0.000 0.945 74 K CB -0.044 32.454 32.500 -0.004 0.000 0.724 74 K HN 0.900 nan 8.250 nan 0.000 0.440 75 K N -0.820 119.583 120.400 0.004 0.000 1.966 75 K HA 0.424 4.744 4.320 0.000 0.000 0.252 75 K C -0.597 176.010 176.600 0.012 0.000 1.033 75 K CA -0.918 55.373 56.287 0.007 0.000 1.000 75 K CB 1.211 33.716 32.500 0.009 0.000 1.778 75 K HN -0.283 nan 8.250 nan 0.000 0.750 76 S N -0.410 115.299 115.700 0.015 0.000 2.536 76 S HA 0.553 5.023 4.470 0.000 0.000 0.287 76 S C -1.429 173.188 174.600 0.028 0.000 1.101 76 S CA -0.691 57.520 58.200 0.019 0.000 0.950 76 S CB 1.162 64.369 63.200 0.012 0.000 1.056 76 S HN 0.413 nan 8.310 nan 0.000 0.481 77 I N 2.430 123.024 120.570 0.041 0.000 2.495 77 I HA 0.307 4.477 4.170 0.000 0.000 0.277 77 I C 1.172 177.314 176.117 0.042 0.000 1.045 77 I CA 0.069 61.404 61.300 0.058 0.000 1.135 77 I CB 1.348 39.411 38.000 0.105 0.000 1.241 77 I HN 0.714 nan 8.210 nan 0.000 0.469 78 S N 4.362 120.067 115.700 0.009 0.000 2.359 78 S HA -0.243 4.227 4.470 0.000 0.000 0.223 78 S C 1.814 176.369 174.600 -0.075 0.000 1.039 78 S CA 2.428 60.612 58.200 -0.026 0.000 1.042 78 S CB -0.139 63.042 63.200 -0.032 0.000 0.915 78 S HN 0.751 nan 8.310 nan 0.000 0.439 79 N N -0.159 118.496 118.700 -0.076 0.000 2.182 79 N HA -0.105 4.635 4.740 0.000 0.000 0.192 79 N C 0.057 175.231 175.510 -0.560 0.000 1.007 79 N CA 1.540 54.458 53.050 -0.220 0.000 0.873 79 N CB -0.151 38.326 38.487 -0.017 0.000 0.998 79 N HN 0.475 nan 8.380 nan 0.000 0.436 80 F N -0.126 119.822 119.950 -0.003 0.000 2.538 80 F HA 0.240 4.768 4.527 0.000 0.000 0.390 80 F C -0.130 175.667 175.800 -0.004 0.000 1.448 80 F CA -0.630 57.368 58.000 -0.003 0.000 1.115 80 F CB 0.351 39.349 39.000 -0.003 0.000 1.268 80 F HN -0.271 nan 8.300 nan 0.000 0.515 81 K N -0.367 120.068 120.400 0.059 0.000 1.705 81 K HA -0.236 4.084 4.320 0.000 0.000 0.508 81 K C -0.021 176.612 176.600 0.055 0.000 1.840 81 K CA 0.423 56.737 56.287 0.044 0.000 0.816 81 K CB -1.069 31.460 32.500 0.049 0.000 1.348 81 K HN 0.325 nan 8.250 nan 0.000 0.681 82 L N -0.078 121.170 121.223 0.041 0.000 1.096 82 L HA -0.228 4.112 4.340 0.000 0.000 0.399 82 L C 0.324 177.207 176.870 0.022 0.000 1.003 82 L CA 0.403 55.263 54.840 0.033 0.000 1.217 82 L CB -0.220 41.865 42.059 0.043 0.000 0.817 82 L HN 0.685 nan 8.230 nan 0.000 0.447 83 R N 2.445 122.954 120.500 0.014 0.000 2.943 83 R HA 0.459 4.799 4.340 0.000 0.000 0.246 83 R C 0.647 176.951 176.300 0.007 0.000 1.201 83 R CA -1.078 55.028 56.100 0.009 0.000 1.056 83 R CB 0.962 31.265 30.300 0.005 0.000 1.243 83 R HN 0.427 nan 8.270 nan 0.000 0.498 84 K N 0.797 121.200 120.400 0.004 0.000 1.998 84 K HA -0.180 4.140 4.320 0.000 0.000 0.228 84 K C 1.482 178.082 176.600 0.001 0.000 1.053 84 K CA 2.236 58.524 56.287 0.002 0.000 0.988 84 K CB -0.925 31.575 32.500 0.000 0.000 0.735 84 K HN 0.783 nan 8.250 nan 0.000 0.448 85 G N -0.087 108.713 108.800 -0.000 0.000 2.679 85 G HA2 0.130 4.090 3.960 0.000 0.000 0.158 85 G HA3 0.130 4.090 3.960 0.000 0.000 0.158 85 G C 0.027 174.926 174.900 -0.000 0.000 1.702 85 G CA 0.271 45.370 45.100 -0.002 0.000 1.041 85 G HN 0.469 nan 8.290 nan 0.000 0.507 86 M N -0.003 119.597 119.600 -0.001 0.000 4.045 86 M HA -0.097 4.383 4.480 0.000 0.000 0.157 86 M C -2.568 173.731 176.300 -0.002 0.000 1.532 86 M CA -0.174 55.126 55.300 0.001 0.000 1.097 86 M CB -0.387 32.216 32.600 0.005 0.000 1.346 86 M HN 0.301 nan 8.290 nan 0.000 0.192 87 P HA 0.174 nan 4.420 nan 0.000 0.273 87 P C -0.952 176.344 177.300 -0.007 0.000 1.319 87 P CA 0.027 63.123 63.100 -0.007 0.000 0.885 87 P CB 0.247 31.942 31.700 -0.009 0.000 1.015 88 I N 3.816 124.381 120.570 -0.008 0.000 2.464 88 I HA 0.564 4.734 4.170 0.000 0.000 0.277 88 I C -0.029 176.078 176.117 -0.016 0.000 1.040 88 I CA 0.234 61.529 61.300 -0.009 0.000 1.153 88 I CB 0.276 38.273 38.000 -0.004 0.000 1.274 88 I HN 0.645 nan 8.210 nan 0.000 0.469 89 G N 7.073 115.862 108.800 -0.018 0.000 2.576 89 G HA2 0.058 4.018 3.960 0.000 0.000 0.686 89 G HA3 0.058 4.018 3.960 0.000 0.000 0.686 89 G C -2.177 172.706 174.900 -0.028 0.000 1.242 89 G CA -0.970 44.116 45.100 -0.024 0.000 0.819 89 G HN 0.426 nan 8.290 nan 0.000 0.655 90 L N 0.969 122.172 121.223 -0.034 0.000 2.408 90 L HA 0.837 5.177 4.340 0.000 0.000 0.268 90 L C 0.256 177.095 176.870 -0.053 0.000 0.986 90 L CA -0.784 54.031 54.840 -0.042 0.000 0.820 90 L CB 2.002 44.036 42.059 -0.042 0.000 1.303 90 L HN 0.968 nan 8.230 nan 0.000 0.411 91 R N 2.113 122.577 120.500 -0.060 0.000 2.725 91 R HA 0.747 5.087 4.340 0.000 0.000 0.277 91 R C -2.101 174.147 176.300 -0.087 0.000 0.987 91 R CA -0.492 55.563 56.100 -0.073 0.000 0.901 91 R CB 2.756 33.018 30.300 -0.064 0.000 1.207 91 R HN 0.367 nan 8.270 nan 0.000 0.463 92 V N 3.143 122.989 119.914 -0.114 0.000 2.567 92 V HA 0.391 4.511 4.120 0.000 0.000 0.298 92 V C -1.288 174.717 176.094 -0.148 0.000 1.047 92 V CA -0.213 62.009 62.300 -0.131 0.000 0.880 92 V CB 2.120 33.846 31.823 -0.161 0.000 1.009 92 V HN 0.869 nan 8.190 nan 0.000 0.429 93 T N 8.755 123.237 114.554 -0.119 0.000 2.891 93 T HA 0.517 4.867 4.350 0.000 0.000 0.315 93 T C -0.165 174.463 174.700 -0.121 0.000 1.054 93 T CA -0.140 61.890 62.100 -0.115 0.000 0.958 93 T CB 0.008 68.826 68.868 -0.085 0.000 1.008 93 T HN 0.794 nan 8.240 nan 0.000 0.521 94 L N 1.908 123.037 121.223 -0.156 0.000 2.334 94 L HA 0.922 5.262 4.340 0.000 0.000 0.273 94 L C -0.203 176.582 176.870 -0.141 0.000 1.013 94 L CA -1.315 53.439 54.840 -0.144 0.000 0.816 94 L CB 1.692 43.642 42.059 -0.181 0.000 1.278 94 L HN 0.491 nan 8.230 nan 0.000 0.431 95 R N 0.784 121.217 120.500 -0.112 0.000 2.781 95 R HA 0.625 4.965 4.340 0.000 0.000 0.268 95 R C -1.224 175.027 176.300 -0.082 0.000 1.047 95 R CA -1.307 54.714 56.100 -0.132 0.000 0.925 95 R CB 0.816 31.056 30.300 -0.100 0.000 1.246 95 R HN 0.612 nan 8.270 nan 0.000 0.456 96 R N 1.217 121.673 120.500 -0.075 0.000 1.532 96 R HA -0.246 4.094 4.340 0.000 0.000 0.381 96 R C -0.768 175.632 176.300 0.166 0.000 1.305 96 R CA 1.237 57.391 56.100 0.090 0.000 1.279 96 R CB -0.894 29.467 30.300 0.102 0.000 3.596 96 R HN 1.041 nan 8.270 nan 0.000 0.477 97 D N 0.101 120.769 120.400 0.447 0.000 4.565 97 D HA -0.355 4.285 4.640 0.000 0.000 0.225 97 D C 1.313 177.772 176.300 0.265 0.000 0.678 97 D CA 2.335 56.580 54.000 0.408 0.000 1.701 97 D CB -0.728 40.209 40.800 0.228 0.000 1.028 97 D HN 0.744 nan 8.370 nan 0.000 0.400 98 R N 0.159 120.744 120.500 0.142 0.000 2.178 98 R HA -0.248 4.092 4.340 0.000 0.000 0.257 98 R C 2.536 178.893 176.300 0.095 0.000 1.163 98 R CA 2.523 58.680 56.100 0.095 0.000 0.981 98 R CB -0.447 29.872 30.300 0.032 0.000 0.878 98 R HN 0.649 nan 8.270 nan 0.000 0.454 99 M N -2.079 117.529 119.600 0.013 0.000 2.193 99 M HA -0.069 4.411 4.480 0.000 0.000 0.265 99 M C 1.615 177.945 176.300 0.049 0.000 1.071 99 M CA 1.477 56.752 55.300 -0.042 0.000 1.140 99 M CB -0.509 31.945 32.600 -0.243 0.000 1.369 99 M HN 0.067 nan 8.290 nan 0.000 0.423 100 W N 2.210 123.568 121.300 0.097 0.000 2.354 100 W HA -0.106 4.554 4.660 0.000 0.000 0.315 100 W C 2.536 179.110 176.519 0.093 0.000 1.206 100 W CA 1.489 58.884 57.345 0.083 0.000 1.290 100 W CB -0.421 29.073 29.460 0.056 0.000 1.152 100 W HN 0.402 nan 8.180 nan 0.000 0.489 101 I N -2.395 118.377 120.570 0.337 0.000 2.194 101 I HA -0.304 3.866 4.170 0.000 0.000 0.246 101 I C 2.349 178.578 176.117 0.186 0.000 1.093 101 I CA 1.770 63.201 61.300 0.218 0.000 1.355 101 I CB -1.101 37.001 38.000 0.170 0.000 1.046 101 I HN 0.053 nan 8.210 nan 0.000 0.413 102 F N 1.562 121.550 119.950 0.064 0.000 2.098 102 F HA -0.065 4.462 4.527 0.000 0.000 0.294 102 F C 2.209 178.036 175.800 0.045 0.000 1.107 102 F CA 1.618 59.634 58.000 0.027 0.000 1.234 102 F CB -0.289 38.696 39.000 -0.025 0.000 1.002 102 F HN -0.069 nan 8.300 nan 0.000 0.472 103 L N 0.354 121.661 121.223 0.141 0.000 2.079 103 L HA -0.255 4.085 4.340 0.000 0.000 0.210 103 L C 2.509 179.343 176.870 -0.060 0.000 1.081 103 L CA 1.945 56.794 54.840 0.015 0.000 0.752 103 L CB -0.587 41.574 42.059 0.169 0.000 0.896 103 L HN 0.348 nan 8.230 nan 0.000 0.433 104 E N 0.016 120.250 120.200 0.056 0.000 2.077 104 E HA -0.244 4.106 4.350 0.000 0.000 0.193 104 E C 2.107 178.678 176.600 -0.049 0.000 0.989 104 E CA 1.232 57.661 56.400 0.049 0.000 0.800 104 E CB 0.169 29.936 29.700 0.113 0.000 0.746 104 E HN 0.401 nan 8.360 nan 0.000 0.452 105 K N 0.097 120.441 120.400 -0.094 0.000 2.167 105 K HA -0.098 4.222 4.320 0.000 0.000 0.203 105 K C 2.192 178.667 176.600 -0.208 0.000 1.052 105 K CA 0.573 56.791 56.287 -0.115 0.000 0.956 105 K CB -0.074 32.383 32.500 -0.072 0.000 0.735 105 K HN 0.112 nan 8.250 nan 0.000 0.451 106 L N 1.505 122.502 121.223 -0.376 0.000 1.976 106 L HA -0.162 4.178 4.340 0.000 0.000 0.209 106 L C 1.841 178.511 176.870 -0.334 0.000 1.071 106 L CA 1.701 56.288 54.840 -0.422 0.000 0.746 106 L CB -0.433 41.281 42.059 -0.576 0.000 0.890 106 L HN 0.089 nan 8.230 nan 0.000 0.432 107 L N -0.500 120.536 121.223 -0.312 0.000 2.141 107 L HA -0.158 4.182 4.340 0.000 0.000 0.209 107 L C 2.081 178.860 176.870 -0.151 0.000 1.094 107 L CA 1.425 56.109 54.840 -0.259 0.000 0.763 107 L CB -0.686 41.228 42.059 -0.241 0.000 0.908 107 L HN 0.385 nan 8.230 nan 0.000 0.437 108 N N -1.442 117.187 118.700 -0.117 0.000 2.395 108 N HA -0.038 4.702 4.740 0.000 0.000 0.175 108 N C 1.310 176.770 175.510 -0.082 0.000 1.029 108 N CA 0.592 53.600 53.050 -0.070 0.000 0.897 108 N CB 0.671 39.136 38.487 -0.037 0.000 0.991 108 N HN 0.019 nan 8.380 nan 0.000 0.441 109 V N -1.380 118.463 119.914 -0.119 0.000 3.165 109 V HA 0.350 4.470 4.120 0.000 0.000 0.231 109 V C 1.655 177.631 176.094 -0.198 0.000 1.365 109 V CA 0.680 62.908 62.300 -0.121 0.000 1.286 109 V CB -0.369 31.407 31.823 -0.078 0.000 1.081 109 V HN 0.157 nan 8.190 nan 0.000 0.477 110 A N 1.103 123.764 122.820 -0.266 0.000 1.873 110 A HA -0.180 4.140 4.320 0.000 0.000 0.211 110 A C 2.056 179.362 177.584 -0.464 0.000 1.218 110 A CA 2.234 54.006 52.037 -0.442 0.000 0.659 110 A CB -1.040 17.636 19.000 -0.540 0.000 0.853 110 A HN 0.383 nan 8.150 nan 0.000 0.466 111 L N -0.252 120.675 121.223 -0.493 0.000 2.113 111 L HA -0.259 4.082 4.340 0.000 0.000 0.221 111 L C -0.260 176.178 176.870 -0.720 0.000 1.084 111 L CA 2.280 56.704 54.840 -0.693 0.000 0.787 111 L CB -2.125 39.571 42.059 -0.605 0.000 0.893 111 L HN 0.302 nan 8.230 nan 0.000 0.440 112 P HA -0.194 nan 4.420 nan 0.000 0.208 112 P C 1.233 178.423 177.300 -0.183 0.000 1.189 112 P CA 1.543 64.530 63.100 -0.189 0.000 0.931 112 P CB -0.145 31.484 31.700 -0.119 0.000 0.783 113 R N -1.004 119.379 120.500 -0.195 0.000 2.371 113 R HA -0.085 4.255 4.340 0.000 0.000 0.226 113 R C 0.604 176.802 176.300 -0.171 0.000 1.132 113 R CA 0.301 56.303 56.100 -0.162 0.000 1.027 113 R CB -1.019 29.179 30.300 -0.171 0.000 0.848 113 R HN 0.223 nan 8.270 nan 0.000 0.479 114 I N 2.452 122.873 120.570 -0.247 0.000 2.815 114 I HA -0.101 4.069 4.170 0.000 0.000 0.291 114 I C 0.826 176.913 176.117 -0.051 0.000 1.209 114 I CA 0.279 61.458 61.300 -0.201 0.000 1.431 114 I CB 0.161 37.958 38.000 -0.338 0.000 1.351 114 I HN 0.129 nan 8.210 nan 0.000 0.585 115 R N 5.711 126.194 120.500 -0.030 0.000 3.236 115 R HA -0.115 4.225 4.340 0.000 0.000 0.350 115 R C 0.238 176.573 176.300 0.058 0.000 0.770 115 R CA 0.282 56.386 56.100 0.006 0.000 1.049 115 R CB -0.507 29.794 30.300 0.002 0.000 0.909 115 R HN 0.648 nan 8.270 nan 0.000 0.381 116 D N 0.573 121.008 120.400 0.060 0.000 4.473 116 D HA -0.334 4.306 4.640 0.000 0.000 0.201 116 D C -0.148 176.267 176.300 0.192 0.000 0.853 116 D CA 2.520 56.568 54.000 0.081 0.000 1.930 116 D CB -0.770 40.058 40.800 0.047 0.000 1.102 116 D HN 0.608 nan 8.370 nan 0.000 0.417 117 F N -0.795 119.138 119.950 -0.030 0.000 2.144 117 F HA -0.175 4.352 4.527 0.000 0.000 0.510 117 F C 0.439 176.229 175.800 -0.018 0.000 1.277 117 F CA 1.095 59.077 58.000 -0.030 0.000 1.638 117 F CB -0.321 38.652 39.000 -0.045 0.000 2.620 117 F HN 0.183 nan 8.300 nan 0.000 0.724 118 R N 3.169 123.286 120.500 -0.639 0.000 2.121 118 R HA 0.697 5.037 4.340 0.000 0.000 0.206 118 R C 0.913 176.645 176.300 -0.946 0.000 1.094 118 R CA 1.023 56.766 56.100 -0.595 0.000 1.055 118 R CB 0.394 30.534 30.300 -0.267 0.000 0.964 118 R HN 1.388 nan 8.270 nan 0.000 0.473 119 G N -1.363 106.794 108.800 -1.071 0.000 2.316 119 G HA2 0.209 4.169 3.960 0.000 0.000 0.296 119 G HA3 0.209 4.169 3.960 0.000 0.000 0.296 119 G C -1.725 173.137 174.900 -0.063 0.000 1.399 119 G CA -0.989 43.728 45.100 -0.638 0.000 0.833 119 G HN 0.023 nan 8.290 nan 0.000 0.565 120 L N 0.754 122.006 121.223 0.048 0.000 2.371 120 L HA 0.323 4.663 4.340 0.000 0.000 0.272 120 L C 1.005 177.871 176.870 -0.007 0.000 1.124 120 L CA -0.655 54.190 54.840 0.009 0.000 0.816 120 L CB 1.136 43.053 42.059 -0.236 0.000 1.129 120 L HN 0.676 nan 8.230 nan 0.000 0.448 121 N N 4.951 123.724 118.700 0.121 0.000 2.427 121 N HA 0.054 4.794 4.740 0.000 0.000 0.269 121 N C -1.776 173.951 175.510 0.362 0.000 1.235 121 N CA -1.170 51.992 53.050 0.188 0.000 0.934 121 N CB 0.823 39.395 38.487 0.141 0.000 1.121 121 N HN 0.401 nan 8.380 nan 0.000 0.480 122 P HA 0.038 nan 4.420 nan 0.000 0.259 122 P C -0.736 176.871 177.300 0.511 0.000 1.480 122 P CA 0.547 64.042 63.100 0.658 0.000 0.842 122 P CB -0.138 31.891 31.700 0.548 0.000 1.513 123 N N -1.188 117.776 118.700 0.439 0.000 2.360 123 N HA 0.035 4.775 4.740 0.000 0.000 0.211 123 N C 1.176 176.889 175.510 0.337 0.000 1.147 123 N CA -0.082 53.161 53.050 0.321 0.000 0.866 123 N CB 0.051 38.652 38.487 0.189 0.000 1.206 123 N HN -0.105 nan 8.380 nan 0.000 0.478 124 S N 0.888 116.776 115.700 0.312 0.000 2.626 124 S HA -0.001 4.469 4.470 0.000 0.000 0.245 124 S C -0.011 174.611 174.600 0.035 0.000 0.973 124 S CA 0.657 58.886 58.200 0.049 0.000 0.959 124 S CB -0.545 62.475 63.200 -0.300 0.000 0.762 124 S HN 0.193 nan 8.310 nan 0.000 0.539 125 F N 2.915 123.012 119.950 0.246 0.000 2.467 125 F HA 0.103 4.630 4.527 0.000 0.000 0.362 125 F C 1.506 177.374 175.800 0.112 0.000 1.090 125 F CA -1.309 56.839 58.000 0.246 0.000 1.202 125 F CB 0.590 39.742 39.000 0.254 0.000 1.113 125 F HN 0.146 nan 8.300 nan 0.000 0.541 126 D N 1.684 122.183 120.400 0.165 0.000 2.403 126 D HA -0.065 4.575 4.640 0.000 0.000 0.227 126 D C 1.570 177.943 176.300 0.122 0.000 0.995 126 D CA 0.948 55.007 54.000 0.098 0.000 0.928 126 D CB -0.246 40.579 40.800 0.041 0.000 0.887 126 D HN 0.819 nan 8.370 nan 0.000 0.529 127 G N 0.677 109.588 108.800 0.185 0.000 2.136 127 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 127 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 127 G C 0.590 175.553 174.900 0.104 0.000 0.989 127 G CA 0.074 45.253 45.100 0.132 0.000 0.682 127 G HN 0.467 nan 8.290 nan 0.000 0.522 128 R N -0.782 119.792 120.500 0.124 0.000 2.522 128 R HA 0.393 4.733 4.340 0.000 0.000 0.373 128 R C 1.055 177.418 176.300 0.105 0.000 1.062 128 R CA 0.129 56.281 56.100 0.087 0.000 1.167 128 R CB 0.384 30.718 30.300 0.056 0.000 1.378 128 R HN 1.440 nan 8.270 nan 0.000 0.662 129 G N 1.882 110.787 108.800 0.175 0.000 2.350 129 G HA2 -0.264 3.696 3.960 0.000 0.000 0.298 129 G HA3 -0.264 3.696 3.960 0.000 0.000 0.298 129 G C -0.534 174.469 174.900 0.172 0.000 1.037 129 G CA 0.119 45.341 45.100 0.203 0.000 1.074 129 G HN 0.375 nan 8.290 nan 0.000 0.511 130 N N -0.978 117.833 118.700 0.184 0.000 2.324 130 N HA 0.481 5.221 4.740 0.000 0.000 0.285 130 N C -1.594 173.877 175.510 -0.064 0.000 1.076 130 N CA -0.515 52.567 53.050 0.053 0.000 0.864 130 N CB 2.032 40.534 38.487 0.025 0.000 1.632 130 N HN 0.191 nan 8.380 nan 0.000 0.478 131 Y N 1.287 121.393 120.300 -0.323 0.000 2.468 131 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 131 Y C -0.863 174.902 175.900 -0.225 0.000 1.021 131 Y CA -0.581 57.214 58.100 -0.509 0.000 1.079 131 Y CB 1.315 39.365 38.460 -0.682 0.000 1.226 131 Y HN 0.387 nan 8.280 nan 0.000 0.460 132 N N 5.735 123.938 118.700 -0.829 0.000 2.336 132 N HA 0.483 5.223 4.740 0.000 0.000 0.290 132 N C -1.939 173.191 175.510 -0.633 0.000 1.058 132 N CA -0.540 52.205 53.050 -0.508 0.000 0.865 132 N CB 2.432 40.734 38.487 -0.308 0.000 1.581 132 N HN 0.735 nan 8.380 nan 0.000 0.480 133 L N -1.192 119.843 121.223 -0.313 0.000 2.436 133 L HA 0.886 5.226 4.340 0.000 0.000 0.268 133 L C -0.210 176.613 176.870 -0.079 0.000 0.974 133 L CA -0.858 53.866 54.840 -0.193 0.000 0.826 133 L CB 1.986 44.011 42.059 -0.056 0.000 1.291 133 L HN 0.431 nan 8.230 nan 0.000 0.406 134 G N 3.092 111.853 108.800 -0.065 0.000 2.389 134 G HA2 0.658 4.618 3.960 0.000 0.000 0.328 134 G HA3 0.658 4.618 3.960 0.000 0.000 0.328 134 G C -0.999 173.891 174.900 -0.016 0.000 1.133 134 G CA -0.537 44.544 45.100 -0.032 0.000 0.891 134 G HN 0.407 nan 8.290 nan 0.000 0.485 135 L N 0.180 121.404 121.223 0.001 0.000 2.256 135 L HA 0.689 5.029 4.340 0.000 0.000 0.261 135 L C 0.814 177.683 176.870 -0.001 0.000 1.022 135 L CA -0.822 54.012 54.840 -0.010 0.000 0.828 135 L CB 1.918 43.975 42.059 -0.004 0.000 1.374 135 L HN 0.658 nan 8.230 nan 0.000 0.436 136 R N -0.690 119.802 120.500 -0.014 0.000 3.287 136 R HA 0.432 4.772 4.340 0.000 0.000 0.221 136 R C -0.815 175.488 176.300 0.004 0.000 1.684 136 R CA -1.056 55.042 56.100 -0.003 0.000 0.976 136 R CB 0.097 30.392 30.300 -0.009 0.000 2.102 136 R HN 0.714 nan 8.270 nan 0.000 0.541 137 E N 2.967 123.172 120.200 0.009 0.000 3.254 137 E HA -0.265 4.085 4.350 0.000 0.000 0.321 137 E C 0.365 176.986 176.600 0.035 0.000 0.718 137 E CA 0.407 56.821 56.400 0.023 0.000 1.140 137 E CB 0.148 29.856 29.700 0.013 0.000 0.764 137 E HN 0.527 nan 8.360 nan 0.000 0.501 138 Q N 3.737 123.594 119.800 0.094 0.000 2.436 138 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 138 Q C 1.541 177.665 176.000 0.206 0.000 0.965 138 Q CA 1.424 57.346 55.803 0.198 0.000 0.910 138 Q CB -0.274 28.579 28.738 0.191 0.000 0.980 138 Q HN 0.781 nan 8.270 nan 0.000 0.491 139 L N -0.529 120.760 121.223 0.111 0.000 2.675 139 L HA 0.110 4.450 4.340 0.000 0.000 0.238 139 L C 2.054 178.931 176.870 0.012 0.000 1.155 139 L CA 0.715 55.618 54.840 0.105 0.000 0.881 139 L CB -1.377 40.764 42.059 0.136 0.000 1.008 139 L HN 0.262 nan 8.230 nan 0.000 0.443 140 I N -4.386 116.113 120.570 -0.118 0.000 2.928 140 I HA 0.097 4.267 4.170 0.000 0.000 0.266 140 I C 0.457 176.361 176.117 -0.356 0.000 1.234 140 I CA 0.121 61.250 61.300 -0.286 0.000 1.483 140 I CB -0.358 37.370 38.000 -0.454 0.000 1.097 140 I HN -0.045 nan 8.210 nan 0.000 0.455 141 F N 3.190 123.117 119.950 -0.039 0.000 2.399 141 F HA 0.324 4.851 4.527 0.000 0.000 0.342 141 F C -0.860 174.925 175.800 -0.025 0.000 1.106 141 F CA -2.352 55.623 58.000 -0.041 0.000 1.196 141 F CB -0.068 38.928 39.000 -0.007 0.000 1.163 141 F HN -0.182 nan 8.300 nan 0.000 0.547 142 P HA -0.218 nan 4.420 nan 0.000 0.211 142 P C 0.770 178.125 177.300 0.091 0.000 1.179 142 P CA 1.870 65.016 63.100 0.077 0.000 0.910 142 P CB 0.105 31.836 31.700 0.053 0.000 0.785 143 E N -0.799 119.461 120.200 0.100 0.000 2.394 143 E HA -0.113 4.237 4.350 0.000 0.000 0.202 143 E C 0.474 177.122 176.600 0.080 0.000 1.029 143 E CA 0.396 56.841 56.400 0.075 0.000 0.855 143 E CB -0.439 29.297 29.700 0.059 0.000 0.770 143 E HN 0.267 nan 8.360 nan 0.000 0.527 144 I N 1.765 122.403 120.570 0.114 0.000 2.301 144 I HA -0.022 4.148 4.170 0.000 0.000 0.292 144 I C 1.568 177.751 176.117 0.111 0.000 1.046 144 I CA 0.152 61.521 61.300 0.115 0.000 1.282 144 I CB 0.631 38.728 38.000 0.161 0.000 1.409 144 I HN 0.005 nan 8.210 nan 0.000 0.484 145 T N 3.002 117.614 114.554 0.096 0.000 3.072 145 T HA -0.150 4.200 4.350 0.000 0.000 0.266 145 T C 1.189 176.015 174.700 0.210 0.000 1.127 145 T CA 1.001 63.169 62.100 0.114 0.000 1.107 145 T CB -0.276 68.635 68.868 0.073 0.000 0.910 145 T HN 0.713 nan 8.240 nan 0.000 0.513 146 Y N 2.348 122.660 120.300 0.021 0.000 2.740 146 Y HA -0.422 4.128 4.550 0.000 0.000 0.477 146 Y C 0.587 176.495 175.900 0.012 0.000 1.206 146 Y CA 2.046 60.156 58.100 0.015 0.000 2.705 146 Y CB -1.604 36.861 38.460 0.009 0.000 1.060 146 Y HN 0.401 nan 8.280 nan 0.000 0.572 147 D N 1.881 122.147 120.400 -0.223 0.000 2.393 147 D HA -0.137 4.503 4.640 0.000 0.000 0.220 147 D C 2.144 178.317 176.300 -0.213 0.000 0.974 147 D CA 1.658 55.465 54.000 -0.322 0.000 0.931 147 D CB -0.355 40.397 40.800 -0.080 0.000 0.889 147 D HN 0.758 nan 8.370 nan 0.000 0.512 148 M N 0.849 120.370 119.600 -0.132 0.000 2.357 148 M HA 0.016 4.496 4.480 0.000 0.000 0.266 148 M C 0.880 177.126 176.300 -0.091 0.000 1.095 148 M CA 0.145 55.398 55.300 -0.077 0.000 1.156 148 M CB 0.240 32.827 32.600 -0.022 0.000 1.365 148 M HN -0.009 nan 8.290 nan 0.000 0.447 149 V N 1.541 121.391 119.914 -0.107 0.000 3.625 149 V HA 0.036 4.156 4.120 0.000 0.000 0.302 149 V C -0.025 176.007 176.094 -0.104 0.000 1.112 149 V CA 0.693 62.948 62.300 -0.075 0.000 1.173 149 V CB 0.339 32.145 31.823 -0.029 0.000 1.096 149 V HN 0.755 nan 8.190 nan 0.000 0.486 150 D N -0.464 119.902 120.400 -0.057 0.000 2.715 150 D HA 0.324 4.964 4.640 0.000 0.000 0.418 150 D C -0.103 176.186 176.300 -0.019 0.000 1.290 150 D CA 0.601 54.571 54.000 -0.049 0.000 1.005 150 D CB -0.234 40.539 40.800 -0.044 0.000 1.631 150 D HN 1.554 nan 8.370 nan 0.000 0.375 151 A N 0.874 123.692 122.820 -0.003 0.000 2.549 151 A HA 0.407 4.727 4.320 0.000 0.000 0.306 151 A C -1.260 176.338 177.584 0.023 0.000 1.053 151 A CA -0.741 51.302 52.037 0.010 0.000 0.892 151 A CB 0.411 19.414 19.000 0.005 0.000 1.329 151 A HN 0.114 nan 8.150 nan 0.000 0.388 152 L N 3.847 125.088 121.223 0.030 0.000 2.415 152 L HA 0.225 4.565 4.340 0.000 0.000 0.269 152 L C 0.801 177.688 176.870 0.028 0.000 1.244 152 L CA 0.129 54.990 54.840 0.036 0.000 1.113 152 L CB -0.571 41.509 42.059 0.035 0.000 1.352 152 L HN 0.714 nan 8.230 nan 0.000 0.433 153 R N 1.155 121.674 120.500 0.031 0.000 2.229 153 R HA 0.586 4.926 4.340 0.000 0.000 0.332 153 R C 0.355 176.679 176.300 0.039 0.000 0.989 153 R CA -0.549 55.566 56.100 0.025 0.000 0.842 153 R CB 1.104 31.414 30.300 0.017 0.000 1.119 153 R HN 0.334 nan 8.270 nan 0.000 0.456 154 G N 3.474 112.294 108.800 0.033 0.000 2.546 154 G HA2 0.513 4.473 3.960 0.000 0.000 0.239 154 G HA3 0.513 4.473 3.960 0.000 0.000 0.239 154 G C 0.087 175.017 174.900 0.051 0.000 1.476 154 G CA -0.552 44.578 45.100 0.049 0.000 1.064 154 G HN 0.735 nan 8.290 nan 0.000 0.561 155 M N -2.338 117.295 119.600 0.055 0.000 3.147 155 M HA 0.514 4.994 4.480 0.000 0.000 0.276 155 M C -2.537 173.780 176.300 0.030 0.000 1.211 155 M CA -0.805 54.520 55.300 0.041 0.000 0.820 155 M CB 1.715 34.355 32.600 0.067 0.000 1.621 155 M HN 0.365 nan 8.290 nan 0.000 0.507 156 D N 1.370 121.776 120.400 0.010 0.000 2.757 156 D HA 0.697 5.337 4.640 0.000 0.000 0.249 156 D C -1.109 175.188 176.300 -0.004 0.000 1.168 156 D CA -0.259 53.736 54.000 -0.008 0.000 0.870 156 D CB 2.521 43.300 40.800 -0.036 0.000 1.411 156 D HN 0.541 nan 8.370 nan 0.000 0.525 157 I N 1.423 122.004 120.570 0.018 0.000 2.377 157 I HA 0.629 4.799 4.170 0.000 0.000 0.293 157 I C -0.302 175.817 176.117 0.004 0.000 0.987 157 I CA -1.065 60.257 61.300 0.037 0.000 1.185 157 I CB 1.791 39.888 38.000 0.161 0.000 1.341 157 I HN 0.407 nan 8.210 nan 0.000 0.455 158 A N 6.333 129.142 122.820 -0.019 0.000 2.267 158 A HA 0.552 4.872 4.320 0.000 0.000 0.315 158 A C -0.606 176.977 177.584 -0.002 0.000 1.297 158 A CA -0.563 51.454 52.037 -0.034 0.000 0.865 158 A CB 1.252 20.217 19.000 -0.058 0.000 1.165 158 A HN 0.579 nan 8.150 nan 0.000 0.513 159 V N 4.932 124.872 119.914 0.043 0.000 2.383 159 V HA 0.586 4.706 4.120 0.000 0.000 0.275 159 V C -0.477 175.622 176.094 0.007 0.000 1.036 159 V CA -0.175 62.161 62.300 0.059 0.000 0.889 159 V CB 0.962 32.889 31.823 0.173 0.000 0.985 159 V HN 0.596 nan 8.190 nan 0.000 0.459 160 V N 6.301 126.200 119.914 -0.024 0.000 2.472 160 V HA 0.656 4.776 4.120 0.000 0.000 0.290 160 V C 0.450 176.524 176.094 -0.033 0.000 1.037 160 V CA -0.153 62.130 62.300 -0.028 0.000 0.908 160 V CB 1.769 33.568 31.823 -0.039 0.000 0.985 160 V HN 1.051 nan 8.190 nan 0.000 0.454 161 T N 1.154 115.702 114.554 -0.010 0.000 2.901 161 T HA 0.307 4.657 4.350 0.000 0.000 0.293 161 T C 0.959 175.661 174.700 0.003 0.000 1.084 161 T CA 0.094 62.190 62.100 -0.008 0.000 1.008 161 T CB 1.772 70.648 68.868 0.014 0.000 1.170 161 T HN 0.828 nan 8.240 nan 0.000 0.509 162 T N -1.316 113.242 114.554 0.006 0.000 3.113 162 T HA 0.304 4.654 4.350 0.000 0.000 0.256 162 T C 1.012 175.709 174.700 -0.005 0.000 1.131 162 T CA 0.093 62.199 62.100 0.009 0.000 1.074 162 T CB -0.296 68.591 68.868 0.032 0.000 0.944 162 T HN 0.804 nan 8.240 nan 0.000 0.516 163 A N 1.470 124.287 122.820 -0.005 0.000 2.548 163 A HA 0.183 4.503 4.320 0.000 0.000 0.247 163 A C 1.275 178.855 177.584 -0.007 0.000 1.067 163 A CA -0.198 51.825 52.037 -0.024 0.000 0.757 163 A CB 0.006 18.999 19.000 -0.011 0.000 0.996 163 A HN 0.540 nan 8.150 nan 0.000 0.504 164 E N 0.631 120.818 120.200 -0.021 0.000 2.208 164 E HA -0.063 4.287 4.350 0.000 0.000 0.193 164 E C 0.806 177.412 176.600 0.010 0.000 0.988 164 E CA 1.379 57.778 56.400 -0.002 0.000 0.828 164 E CB 0.123 29.822 29.700 -0.003 0.000 0.763 164 E HN 0.868 nan 8.360 nan 0.000 0.478 165 T N -0.848 113.704 114.554 -0.004 0.000 2.908 165 T HA 0.121 4.471 4.350 0.000 0.000 0.290 165 T C 0.149 174.857 174.700 0.014 0.000 1.034 165 T CA -0.947 61.157 62.100 0.006 0.000 1.010 165 T CB 1.754 70.614 68.868 -0.014 0.000 1.068 165 T HN -0.133 nan 8.240 nan 0.000 0.481 166 D N 0.588 121.016 120.400 0.048 0.000 2.324 166 D HA 0.019 4.659 4.640 0.000 0.000 0.235 166 D C 0.952 177.116 176.300 -0.227 0.000 1.095 166 D CA -0.086 53.949 54.000 0.057 0.000 0.871 166 D CB 0.251 41.226 40.800 0.291 0.000 0.906 166 D HN 0.640 nan 8.370 nan 0.000 0.522 167 E N 1.161 121.282 120.200 -0.131 0.000 2.127 167 E HA -0.058 4.292 4.350 0.000 0.000 0.191 167 E C 1.348 177.898 176.600 -0.084 0.000 0.964 167 E CA 0.409 56.739 56.400 -0.116 0.000 0.832 167 E CB 0.307 29.996 29.700 -0.018 0.000 0.790 167 E HN 0.378 nan 8.360 nan 0.000 0.465 168 E N 0.173 120.269 120.200 -0.172 0.000 2.274 168 E HA -0.040 4.310 4.350 0.000 0.000 0.194 168 E C 1.711 178.210 176.600 -0.168 0.000 0.996 168 E CA 0.613 56.766 56.400 -0.413 0.000 0.840 168 E CB 0.159 29.543 29.700 -0.527 0.000 0.772 168 E HN 0.154 nan 8.360 nan 0.000 0.491 169 A N 1.306 124.079 122.820 -0.078 0.000 1.975 169 A HA -0.052 4.268 4.320 0.000 0.000 0.215 169 A C 2.064 179.656 177.584 0.012 0.000 1.170 169 A CA 0.708 52.792 52.037 0.078 0.000 0.656 169 A CB -0.084 19.114 19.000 0.330 0.000 0.821 169 A HN -0.013 nan 8.150 nan 0.000 0.449 170 R N 0.833 121.109 120.500 -0.374 0.000 2.096 170 R HA -0.002 4.338 4.340 0.000 0.000 0.235 170 R C 1.960 178.069 176.300 -0.319 0.000 1.127 170 R CA 2.036 57.771 56.100 -0.609 0.000 0.968 170 R CB -0.962 28.899 30.300 -0.731 0.000 0.861 170 R HN 0.349 nan 8.270 nan 0.000 0.440 171 A N 0.634 123.392 122.820 -0.104 0.000 1.898 171 A HA -0.058 4.262 4.320 0.000 0.000 0.216 171 A C 2.043 179.649 177.584 0.036 0.000 1.181 171 A CA 1.339 53.392 52.037 0.026 0.000 0.620 171 A CB -0.744 18.458 19.000 0.336 0.000 0.819 171 A HN 0.359 nan 8.150 nan 0.000 0.442 172 L N 0.155 121.410 121.223 0.053 0.000 1.970 172 L HA -0.124 4.216 4.340 0.000 0.000 0.212 172 L C 2.250 179.119 176.870 -0.003 0.000 1.071 172 L CA 1.915 56.800 54.840 0.074 0.000 0.751 172 L CB -0.708 41.398 42.059 0.079 0.000 0.889 172 L HN 0.399 nan 8.230 nan 0.000 0.432 173 L N -0.645 120.480 121.223 -0.164 0.000 2.261 173 L HA -0.163 4.177 4.340 0.000 0.000 0.216 173 L C 2.616 179.451 176.870 -0.057 0.000 1.114 173 L CA 0.821 55.360 54.840 -0.503 0.000 0.777 173 L CB -0.745 40.788 42.059 -0.877 0.000 0.910 173 L HN 0.418 nan 8.230 nan 0.000 0.440 174 E N 0.668 120.832 120.200 -0.060 0.000 2.001 174 E HA -0.161 4.189 4.350 0.000 0.000 0.193 174 E C 2.299 178.967 176.600 0.113 0.000 0.994 174 E CA 1.165 57.561 56.400 -0.008 0.000 0.815 174 E CB -0.333 29.270 29.700 -0.163 0.000 0.770 174 E HN 0.436 nan 8.360 nan 0.000 0.453 175 L N 0.992 122.263 121.223 0.080 0.000 2.263 175 L HA -0.197 4.143 4.340 0.000 0.000 0.216 175 L C 2.583 179.551 176.870 0.165 0.000 1.111 175 L CA 0.620 55.522 54.840 0.104 0.000 0.773 175 L CB -0.454 41.657 42.059 0.088 0.000 0.906 175 L HN 0.111 nan 8.230 nan 0.000 0.439 176 L N -0.801 120.563 121.223 0.235 0.000 2.179 176 L HA -0.010 4.330 4.340 0.000 0.000 0.208 176 L C 1.669 178.748 176.870 0.348 0.000 1.096 176 L CA 1.205 56.242 54.840 0.329 0.000 0.779 176 L CB -0.140 42.180 42.059 0.436 0.000 0.922 176 L HN 0.533 nan 8.230 nan 0.000 0.443 177 G N -1.986 107.050 108.800 0.392 0.000 2.613 177 G HA2 -0.172 3.788 3.960 0.000 0.000 0.199 177 G HA3 -0.172 3.788 3.960 0.000 0.000 0.199 177 G C -0.042 175.051 174.900 0.322 0.000 0.991 177 G CA -0.735 44.536 45.100 0.285 0.000 0.756 177 G HN -0.002 nan 8.290 nan 0.000 0.515 178 F N 3.407 123.483 119.950 0.211 0.000 2.538 178 F HA 0.322 4.849 4.527 0.000 0.000 0.382 178 F C -1.320 174.688 175.800 0.346 0.000 1.069 178 F CA -1.725 56.423 58.000 0.246 0.000 1.138 178 F CB 0.561 39.781 39.000 0.367 0.000 1.068 178 F HN -0.081 nan 8.300 nan 0.000 0.556 179 P HA 0.082 nan 4.420 nan 0.000 0.266 179 P C -0.765 176.694 177.300 0.265 0.000 1.586 179 P CA -0.077 63.212 63.100 0.315 0.000 1.088 179 P CB -0.185 31.684 31.700 0.282 0.000 1.584 180 F N 2.646 122.679 119.950 0.139 0.000 2.427 180 F HA 0.243 4.771 4.527 0.000 0.000 0.352 180 F C 2.015 177.840 175.800 0.042 0.000 1.100 180 F CA -0.502 57.565 58.000 0.112 0.000 1.191 180 F CB 0.796 39.855 39.000 0.099 0.000 1.128 180 F HN 0.218 nan 8.300 nan 0.000 0.533 181 R N 3.347 123.928 120.500 0.135 0.000 2.389 181 R HA -0.039 4.301 4.340 0.000 0.000 0.210 181 R C -0.312 176.047 176.300 0.099 0.000 1.157 181 R CA 0.395 56.519 56.100 0.040 0.000 1.169 181 R CB -0.669 29.619 30.300 -0.021 0.000 1.004 181 R HN 0.635 nan 8.270 nan 0.000 0.482 182 K N 0.000 120.511 120.400 0.185 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.370 56.287 0.138 0.000 0.838 182 K CB 0.000 32.539 32.500 0.065 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543