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 3hlh_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPAVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQcDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DATASMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AEMPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYcETLKFG IF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.090 176.117 -0.044 0.000 1.063 3 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 3 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 4 P HA 0.224 nan 4.420 nan 0.000 0.268 4 P C -0.868 176.436 177.300 0.007 0.000 1.204 4 P CA -0.047 63.051 63.100 -0.003 0.000 0.768 4 P CB 1.404 33.111 31.700 0.012 0.000 0.842 5 V N 4.611 124.534 119.914 0.015 0.000 2.487 5 V HA 0.395 4.516 4.120 0.002 0.000 0.298 5 V C 0.555 176.679 176.094 0.050 0.000 1.028 5 V CA -0.758 61.566 62.300 0.039 0.000 0.860 5 V CB 1.552 33.399 31.823 0.040 0.000 0.991 5 V HN 0.503 nan 8.190 nan 0.000 0.427 6 I N 1.113 121.728 120.570 0.076 0.000 2.607 6 I HA 0.718 4.889 4.170 0.002 0.000 0.305 6 I C -0.287 175.850 176.117 0.035 0.000 0.995 6 I CA -0.493 60.850 61.300 0.073 0.000 1.148 6 I CB 2.038 40.120 38.000 0.136 0.000 1.323 6 I HN 0.573 nan 8.210 nan 0.000 0.461 7 E N 5.052 125.264 120.200 0.020 0.000 3.303 7 E HA 0.330 4.682 4.350 0.002 0.000 0.215 7 E C -2.380 174.242 176.600 0.037 0.000 1.181 7 E CA -1.642 54.749 56.400 -0.015 0.000 0.998 7 E CB 0.591 30.261 29.700 -0.049 0.000 1.312 7 E HN 0.572 nan 8.360 nan 0.000 0.412 8 P HA 0.064 nan 4.420 nan 0.000 0.272 8 P C -0.234 177.152 177.300 0.144 0.000 1.240 8 P CA -0.252 62.907 63.100 0.098 0.000 0.791 8 P CB 1.194 32.972 31.700 0.130 0.000 0.978 9 L N 1.296 122.592 121.223 0.121 0.000 2.319 9 L HA 0.249 4.590 4.340 0.002 0.000 0.280 9 L C 0.368 177.352 176.870 0.189 0.000 1.099 9 L CA -0.346 54.594 54.840 0.166 0.000 0.828 9 L CB -0.346 41.779 42.059 0.111 0.000 1.150 9 L HN 0.224 nan 8.230 nan 0.000 0.442 10 F N 1.087 121.082 119.950 0.075 0.000 2.399 10 F HA 0.400 4.928 4.527 0.003 0.000 0.334 10 F C 0.679 176.678 175.800 0.331 0.000 1.097 10 F CA -0.375 57.744 58.000 0.198 0.000 1.076 10 F CB 1.911 40.954 39.000 0.071 0.000 1.162 10 F HN 0.286 nan 8.300 nan 0.000 0.495 11 T N 2.696 117.534 114.554 0.473 0.000 2.807 11 T HA 0.269 4.621 4.350 0.002 0.000 0.279 11 T C -0.627 174.243 174.700 0.284 0.000 0.993 11 T CA -0.889 61.399 62.100 0.313 0.000 0.970 11 T CB 1.390 70.333 68.868 0.124 0.000 0.950 11 T HN 0.299 nan 8.240 nan 0.000 0.441 12 K N 2.719 123.129 120.400 0.017 0.000 2.379 12 K HA 0.297 4.618 4.320 0.002 0.000 0.284 12 K C 0.418 176.911 176.600 -0.180 0.000 1.044 12 K CA 0.033 56.074 56.287 -0.409 0.000 0.974 12 K CB 0.127 32.283 32.500 -0.573 0.000 0.962 12 K HN 0.319 nan 8.250 nan 0.000 0.474 13 V N 2.285 122.108 119.914 -0.151 0.000 2.521 13 V HA 0.143 4.265 4.120 0.002 0.000 0.239 13 V C 0.738 176.817 176.094 -0.026 0.000 1.053 13 V CA 1.094 63.393 62.300 -0.001 0.000 1.073 13 V CB 0.412 32.330 31.823 0.158 0.000 0.746 13 V HN 0.912 nan 8.190 nan 0.000 0.476 14 T N -0.787 113.725 114.554 -0.070 0.000 2.802 14 T HA 0.449 4.800 4.350 0.002 0.000 0.311 14 T C -1.801 172.837 174.700 -0.104 0.000 1.405 14 T CA -0.636 61.431 62.100 -0.055 0.000 1.016 14 T CB 1.987 70.865 68.868 0.017 0.000 1.352 14 T HN 0.316 nan 8.240 nan 0.000 0.498 15 E N 0.732 120.886 120.200 -0.077 0.000 2.431 15 E HA 0.421 4.772 4.350 0.002 0.000 0.268 15 E C -1.216 175.364 176.600 -0.033 0.000 0.953 15 E CA -0.816 55.539 56.400 -0.075 0.000 0.810 15 E CB 1.142 30.790 29.700 -0.087 0.000 1.369 15 E HN 0.784 nan 8.360 nan 0.000 0.440 16 D N 0.452 120.839 120.400 -0.022 0.000 2.828 16 D HA -0.162 4.479 4.640 0.002 0.000 0.241 16 D C -1.279 175.020 176.300 -0.003 0.000 1.142 16 D CA 0.643 54.638 54.000 -0.009 0.000 0.755 16 D CB -1.233 39.560 40.800 -0.012 0.000 1.014 16 D HN 0.274 nan 8.370 nan 0.000 0.420 17 I N 0.451 121.026 120.570 0.008 0.000 2.563 17 I HA 0.261 4.432 4.170 0.002 0.000 0.276 17 I C -2.273 173.854 176.117 0.016 0.000 1.074 17 I CA -1.941 59.366 61.300 0.012 0.000 1.124 17 I CB 1.754 39.768 38.000 0.024 0.000 1.225 17 I HN -0.186 nan 8.210 nan 0.000 0.482 18 P HA 0.027 nan 4.420 nan 0.000 0.258 18 P C 0.955 178.229 177.300 -0.045 0.000 1.187 18 P CA 0.839 63.927 63.100 -0.020 0.000 0.767 18 P CB 0.427 32.113 31.700 -0.023 0.000 0.770 19 G N 3.314 112.049 108.800 -0.109 0.000 2.160 19 G HA2 -0.224 3.737 3.960 0.002 0.000 0.251 19 G HA3 -0.224 3.737 3.960 0.002 0.000 0.251 19 G C 0.474 175.402 174.900 0.047 0.000 1.008 19 G CA -0.158 44.776 45.100 -0.276 0.000 0.724 19 G HN 0.838 nan 8.290 nan 0.000 0.514 20 A N -0.674 122.240 122.820 0.157 0.000 2.589 20 A HA 0.357 4.679 4.320 0.002 0.000 0.265 20 A C 0.798 178.551 177.584 0.282 0.000 0.973 20 A CA 1.933 54.088 52.037 0.196 0.000 0.902 20 A CB 0.089 19.198 19.000 0.181 0.000 0.846 20 A HN 0.666 nan 8.150 nan 0.000 0.489 21 E N 0.706 121.008 120.200 0.170 0.000 2.394 21 E HA 0.503 4.855 4.350 0.002 0.000 0.266 21 E C 0.525 177.159 176.600 0.056 0.000 1.065 21 E CA 0.078 56.570 56.400 0.153 0.000 0.885 21 E CB 1.211 31.022 29.700 0.186 0.000 1.659 21 E HN 1.714 nan 8.360 nan 0.000 0.462 22 G N 2.807 111.633 108.800 0.044 0.000 2.421 22 G HA2 -0.192 3.769 3.960 0.002 0.000 0.300 22 G HA3 -0.192 3.769 3.960 0.002 0.000 0.300 22 G C -2.243 172.587 174.900 -0.115 0.000 0.974 22 G CA 0.370 45.457 45.100 -0.023 0.000 1.062 22 G HN 0.130 nan 8.290 nan 0.000 0.514 23 P HA 0.458 nan 4.420 nan 0.000 0.271 23 P C -0.093 176.965 177.300 -0.404 0.000 1.220 23 P CA 0.053 63.023 63.100 -0.218 0.000 0.768 23 P CB 2.156 33.970 31.700 0.191 0.000 0.848 24 V N 4.527 124.067 119.914 -0.623 0.000 3.147 24 V HA 0.524 4.645 4.120 0.002 0.000 0.299 24 V C -1.753 174.184 176.094 -0.262 0.000 1.302 24 V CA -0.732 61.232 62.300 -0.560 0.000 1.015 24 V CB 2.010 33.618 31.823 -0.358 0.000 1.086 24 V HN 0.242 nan 8.190 nan 0.000 0.437 25 F N 3.713 123.798 119.950 0.224 0.000 2.480 25 F HA 0.657 5.186 4.527 0.002 0.000 0.329 25 F C 0.229 176.193 175.800 0.273 0.000 1.091 25 F CA -0.431 57.767 58.000 0.329 0.000 0.972 25 F CB 1.713 40.920 39.000 0.345 0.000 1.150 25 F HN 0.774 nan 8.300 nan 0.000 0.467 26 D N 1.268 121.956 120.400 0.480 0.000 2.529 26 D HA 0.238 4.879 4.640 0.002 0.000 0.273 26 D C 0.631 177.090 176.300 0.265 0.000 1.197 26 D CA -0.574 53.617 54.000 0.318 0.000 1.070 26 D CB 0.625 41.597 40.800 0.287 0.000 1.134 26 D HN 0.435 nan 8.370 nan 0.000 0.590 27 K N -0.802 119.703 120.400 0.175 0.000 2.160 27 K HA -0.113 4.209 4.320 0.002 0.000 0.206 27 K C 1.092 177.763 176.600 0.119 0.000 1.047 27 K CA 1.179 57.537 56.287 0.118 0.000 0.930 27 K CB -0.251 32.293 32.500 0.074 0.000 0.720 27 K HN 0.346 nan 8.250 nan 0.000 0.450 28 N N -0.391 118.397 118.700 0.146 0.000 2.398 28 N HA -0.005 4.736 4.740 0.002 0.000 0.188 28 N C 0.950 176.546 175.510 0.143 0.000 1.122 28 N CA 1.009 54.135 53.050 0.126 0.000 0.866 28 N CB 1.090 39.651 38.487 0.123 0.000 0.970 28 N HN 0.421 nan 8.380 nan 0.000 0.462 29 G N 0.628 109.550 108.800 0.204 0.000 2.157 29 G HA2 -0.213 3.748 3.960 0.002 0.000 0.239 29 G HA3 -0.213 3.748 3.960 0.002 0.000 0.239 29 G C -0.430 174.692 174.900 0.371 0.000 0.982 29 G CA -0.218 45.023 45.100 0.235 0.000 0.650 29 G HN 0.239 nan 8.290 nan 0.000 0.527 30 D N -0.286 120.297 120.400 0.305 0.000 2.341 30 D HA 0.511 5.152 4.640 0.002 0.000 0.245 30 D C -0.122 176.249 176.300 0.117 0.000 1.106 30 D CA 0.048 54.134 54.000 0.145 0.000 0.905 30 D CB 0.948 41.753 40.800 0.008 0.000 1.202 30 D HN 0.063 nan 8.370 nan 0.000 0.426 31 F N 2.473 122.184 119.950 -0.399 0.000 2.443 31 F HA 0.371 4.899 4.527 0.002 0.000 0.335 31 F C -1.120 174.247 175.800 -0.722 0.000 1.104 31 F CA -0.598 56.999 58.000 -0.672 0.000 1.013 31 F CB 0.575 39.097 39.000 -0.798 0.000 1.136 31 F HN 0.163 nan 8.300 nan 0.000 0.470 32 Y N 5.649 125.346 120.300 -1.004 0.000 2.576 32 Y HA 0.719 5.270 4.550 0.002 0.000 0.346 32 Y C -0.272 175.090 175.900 -0.897 0.000 1.018 32 Y CA -1.453 56.221 58.100 -0.710 0.000 1.050 32 Y CB 1.717 39.946 38.460 -0.384 0.000 1.280 32 Y HN 0.548 nan 8.280 nan 0.000 0.474 33 I N -0.544 119.823 120.570 -0.338 0.000 3.006 33 I HA 0.876 5.047 4.170 0.002 0.000 0.306 33 I C -1.277 174.773 176.117 -0.112 0.000 1.250 33 I CA -1.513 59.634 61.300 -0.255 0.000 0.996 33 I CB 2.221 40.108 38.000 -0.189 0.000 1.261 33 I HN 0.409 nan 8.210 nan 0.000 0.442 34 V N 0.532 120.404 119.914 -0.070 0.000 2.815 34 V HA 0.955 5.076 4.120 0.002 0.000 0.314 34 V C 0.069 176.155 176.094 -0.014 0.000 1.064 34 V CA -0.452 61.821 62.300 -0.046 0.000 0.952 34 V CB 1.514 33.306 31.823 -0.051 0.000 1.020 34 V HN 1.090 nan 8.190 nan 0.000 0.439 35 A N 3.653 126.459 122.820 -0.023 0.000 2.938 35 A HA 0.686 5.007 4.320 0.002 0.000 0.344 35 A C -1.375 176.193 177.584 -0.026 0.000 1.142 35 A CA -1.321 50.707 52.037 -0.015 0.000 0.841 35 A CB 0.431 19.419 19.000 -0.019 0.000 1.083 35 A HN 0.763 nan 8.150 nan 0.000 0.479 36 P HA -0.127 nan 4.420 nan 0.000 0.221 36 P C 1.194 178.476 177.300 -0.031 0.000 1.150 36 P CA 1.549 64.635 63.100 -0.024 0.000 0.800 36 P CB 0.310 32.008 31.700 -0.003 0.000 0.787 37 A N -0.028 122.765 122.820 -0.045 0.000 2.235 37 A HA 0.127 4.448 4.320 0.002 0.000 0.208 37 A C 1.077 178.642 177.584 -0.033 0.000 1.172 37 A CA 0.068 52.076 52.037 -0.048 0.000 0.786 37 A CB -0.903 18.048 19.000 -0.081 0.000 0.804 37 A HN 0.035 nan 8.150 nan 0.000 0.479 38 V N 1.359 121.255 119.914 -0.030 0.000 2.599 38 V HA 0.118 4.239 4.120 0.002 0.000 0.300 38 V C 0.197 176.278 176.094 -0.022 0.000 1.034 38 V CA 0.404 62.689 62.300 -0.025 0.000 1.115 38 V CB 0.339 32.145 31.823 -0.027 0.000 0.934 38 V HN 0.539 nan 8.190 nan 0.000 0.485 39 E N 2.933 123.122 120.200 -0.018 0.000 2.317 39 E HA 0.723 5.074 4.350 0.002 0.000 0.270 39 E C -1.663 174.927 176.600 -0.017 0.000 0.885 39 E CA -0.729 55.662 56.400 -0.016 0.000 0.760 39 E CB 2.790 32.483 29.700 -0.011 0.000 1.227 39 E HN 0.416 nan 8.360 nan 0.000 0.434 40 V N 2.423 122.326 119.914 -0.019 0.000 2.569 40 V HA 0.228 4.349 4.120 0.002 0.000 0.301 40 V C -0.066 176.015 176.094 -0.022 0.000 1.044 40 V CA -0.722 61.566 62.300 -0.020 0.000 0.874 40 V CB 1.347 33.156 31.823 -0.024 0.000 1.002 40 V HN 0.915 nan 8.190 nan 0.000 0.424 41 N N 3.420 122.110 118.700 -0.018 0.000 2.725 41 N HA -0.228 4.513 4.740 0.002 0.000 0.249 41 N C 1.081 176.581 175.510 -0.017 0.000 1.103 41 N CA 0.667 53.706 53.050 -0.018 0.000 0.707 41 N CB -0.662 37.810 38.487 -0.025 0.000 1.043 41 N HN 1.498 nan 8.380 nan 0.000 0.553 42 G N -1.072 107.720 108.800 -0.012 0.000 2.162 42 G HA2 -0.353 3.608 3.960 0.002 0.000 0.260 42 G HA3 -0.353 3.608 3.960 0.002 0.000 0.260 42 G C -0.062 174.833 174.900 -0.008 0.000 0.976 42 G CA 1.103 46.198 45.100 -0.007 0.000 0.655 42 G HN 0.411 nan 8.290 nan 0.000 0.533 43 K N 0.917 121.307 120.400 -0.016 0.000 2.259 43 K HA 0.628 4.949 4.320 0.002 0.000 0.249 43 K C -2.371 174.220 176.600 -0.014 0.000 0.942 43 K CA -2.226 54.051 56.287 -0.016 0.000 0.816 43 K CB 2.183 34.659 32.500 -0.040 0.000 1.155 43 K HN -0.013 nan 8.250 nan 0.000 0.428 44 P HA 0.028 nan 4.420 nan 0.000 0.266 44 P C -0.894 176.394 177.300 -0.019 0.000 1.195 44 P CA -0.089 63.007 63.100 -0.007 0.000 0.768 44 P CB 0.800 32.505 31.700 0.008 0.000 0.838 45 A N 2.650 125.454 122.820 -0.027 0.000 3.165 45 A HA 0.487 4.808 4.320 0.002 0.000 0.212 45 A C 0.713 178.271 177.584 -0.044 0.000 0.935 45 A CA -0.277 51.739 52.037 -0.035 0.000 1.100 45 A CB -0.319 18.663 19.000 -0.031 0.000 1.260 45 A HN 0.574 nan 8.150 nan 0.000 0.532 46 G N 0.248 109.017 108.800 -0.051 0.000 2.474 46 G HA2 0.414 4.376 3.960 0.002 0.000 0.233 46 G HA3 0.414 4.376 3.960 0.002 0.000 0.233 46 G C -0.159 174.695 174.900 -0.076 0.000 1.278 46 G CA 0.176 45.240 45.100 -0.060 0.000 0.861 46 G HN 0.593 nan 8.290 nan 0.000 0.567 47 E N -0.073 120.087 120.200 -0.066 0.000 2.312 47 E HA 0.496 4.847 4.350 0.002 0.000 0.267 47 E C -0.792 175.767 176.600 -0.069 0.000 0.894 47 E CA -0.755 55.604 56.400 -0.068 0.000 0.773 47 E CB 2.605 32.278 29.700 -0.046 0.000 1.241 47 E HN 0.331 nan 8.360 nan 0.000 0.432 48 I N 2.749 123.277 120.570 -0.070 0.000 2.389 48 I HA 0.322 4.493 4.170 0.002 0.000 0.288 48 I C -1.076 175.034 176.117 -0.012 0.000 0.999 48 I CA -0.663 60.603 61.300 -0.058 0.000 1.129 48 I CB 0.737 38.684 38.000 -0.090 0.000 1.288 48 I HN 0.199 nan 8.210 nan 0.000 0.444 49 L N 6.020 127.244 121.223 0.002 0.000 2.323 49 L HA 0.614 4.955 4.340 0.002 0.000 0.265 49 L C -0.152 176.725 176.870 0.012 0.000 1.012 49 L CA -0.590 54.255 54.840 0.010 0.000 0.820 49 L CB 1.653 43.697 42.059 -0.025 0.000 1.334 49 L HN 0.485 nan 8.230 nan 0.000 0.427 50 R N 1.515 121.981 120.500 -0.056 0.000 2.460 50 R HA 0.683 5.024 4.340 0.002 0.000 0.303 50 R C -1.389 174.791 176.300 -0.199 0.000 0.968 50 R CA -0.638 55.282 56.100 -0.299 0.000 0.889 50 R CB 1.033 31.145 30.300 -0.315 0.000 1.123 50 R HN 0.470 nan 8.270 nan 0.000 0.455 51 I N 3.393 123.841 120.570 -0.204 0.000 2.378 51 I HA 0.144 4.315 4.170 0.002 0.000 0.291 51 I C -0.334 175.773 176.117 -0.016 0.000 0.992 51 I CA -0.913 60.366 61.300 -0.035 0.000 1.154 51 I CB 1.362 39.440 38.000 0.130 0.000 1.315 51 I HN 0.639 nan 8.210 nan 0.000 0.448 52 D N 6.598 126.994 120.400 -0.007 0.000 2.374 52 D HA 0.165 4.806 4.640 0.002 0.000 0.240 52 D C 1.112 177.430 176.300 0.030 0.000 1.229 52 D CA -0.096 53.906 54.000 0.004 0.000 0.895 52 D CB 0.726 41.526 40.800 0.001 0.000 1.046 52 D HN 0.435 nan 8.370 nan 0.000 0.498 53 L N 3.005 124.252 121.223 0.040 0.000 2.261 53 L HA -0.160 4.181 4.340 0.002 0.000 0.216 53 L C 2.160 179.067 176.870 0.063 0.000 1.114 53 L CA 0.797 55.672 54.840 0.058 0.000 0.777 53 L CB -0.276 41.818 42.059 0.058 0.000 0.910 53 L HN 0.306 nan 8.230 nan 0.000 0.440 54 K N 0.441 120.869 120.400 0.046 0.000 2.062 54 K HA -0.122 4.200 4.320 0.002 0.000 0.205 54 K C 1.917 178.535 176.600 0.030 0.000 1.051 54 K CA 1.977 58.288 56.287 0.039 0.000 0.941 54 K CB -0.153 32.365 32.500 0.031 0.000 0.719 54 K HN 0.360 nan 8.250 nan 0.000 0.440 55 T N -5.301 109.268 114.554 0.025 0.000 2.959 55 T HA 0.286 4.638 4.350 0.002 0.000 0.254 55 T C 1.274 175.982 174.700 0.013 0.000 1.003 55 T CA 0.369 62.479 62.100 0.016 0.000 0.950 55 T CB 0.511 69.385 68.868 0.011 0.000 1.090 55 T HN 0.280 nan 8.240 nan 0.000 0.503 56 G N 1.848 110.661 108.800 0.022 0.000 2.157 56 G HA2 -0.274 3.687 3.960 0.002 0.000 0.248 56 G HA3 -0.274 3.687 3.960 0.002 0.000 0.248 56 G C -0.035 174.871 174.900 0.011 0.000 0.979 56 G CA 0.265 45.377 45.100 0.021 0.000 0.650 56 G HN 0.852 nan 8.290 nan 0.000 0.529 57 K N 0.953 121.357 120.400 0.007 0.000 2.448 57 K HA 0.362 4.683 4.320 0.002 0.000 0.278 57 K C 0.278 176.875 176.600 -0.006 0.000 1.009 57 K CA 0.194 56.480 56.287 -0.001 0.000 0.995 57 K CB 0.181 32.680 32.500 -0.002 0.000 0.917 57 K HN 0.276 nan 8.250 nan 0.000 0.481 58 K N 2.379 122.774 120.400 -0.009 0.000 2.182 58 K HA 0.275 4.596 4.320 0.002 0.000 0.262 58 K C -1.072 175.518 176.600 -0.017 0.000 0.957 58 K CA -0.685 55.593 56.287 -0.016 0.000 0.842 58 K CB 2.089 34.582 32.500 -0.013 0.000 1.099 58 K HN 0.468 nan 8.250 nan 0.000 0.438 59 T N 1.428 115.968 114.554 -0.023 0.000 2.881 59 T HA 0.183 4.535 4.350 0.002 0.000 0.291 59 T C -0.403 174.294 174.700 -0.005 0.000 0.990 59 T CA -0.708 61.385 62.100 -0.013 0.000 0.976 59 T CB 1.257 70.118 68.868 -0.013 0.000 0.970 59 T HN 0.178 nan 8.240 nan 0.000 0.438 60 V N 5.430 125.344 119.914 -0.001 0.000 2.521 60 V HA 0.166 4.287 4.120 0.002 0.000 0.286 60 V C 1.504 177.607 176.094 0.016 0.000 1.034 60 V CA 0.141 62.442 62.300 0.002 0.000 1.045 60 V CB 0.068 31.887 31.823 -0.006 0.000 0.974 60 V HN 0.920 nan 8.190 nan 0.000 0.480 61 I N 1.519 122.106 120.570 0.028 0.000 3.939 61 I HA 0.414 4.585 4.170 0.002 0.000 0.313 61 I C 0.661 176.789 176.117 0.018 0.000 1.274 61 I CA 0.330 61.656 61.300 0.043 0.000 1.301 61 I CB 0.664 38.721 38.000 0.096 0.000 1.105 61 I HN 0.597 nan 8.210 nan 0.000 0.427 62 C N 1.313 120.605 119.300 -0.013 0.000 3.090 62 C HA 0.482 4.943 4.460 0.002 0.000 0.347 62 C C -1.343 173.592 174.990 -0.091 0.000 1.147 62 C CA -0.675 58.317 59.018 -0.044 0.000 1.305 62 C CB 1.760 29.458 27.740 -0.071 0.000 1.692 62 C HN 0.387 nan 8.230 nan 0.000 0.506 63 K N 5.027 125.369 120.400 -0.097 0.000 2.679 63 K HA 0.321 4.642 4.320 0.002 0.000 0.188 63 K C -2.486 174.008 176.600 -0.177 0.000 1.055 63 K CA -0.986 55.233 56.287 -0.114 0.000 1.006 63 K CB 1.235 33.701 32.500 -0.056 0.000 1.317 63 K HN 0.607 nan 8.250 nan 0.000 0.584 64 P HA -0.045 nan 4.420 nan 0.000 0.265 64 P C -0.842 176.294 177.300 -0.274 0.000 1.193 64 P CA 0.153 62.844 63.100 -0.681 0.000 0.765 64 P CB 0.871 31.922 31.700 -1.082 0.000 0.823 65 E N 1.599 121.775 120.200 -0.041 0.000 2.375 65 E HA 0.558 4.909 4.350 0.002 0.000 0.280 65 E C -1.820 174.924 176.600 0.241 0.000 0.972 65 E CA -1.136 55.320 56.400 0.094 0.000 0.782 65 E CB 1.222 30.962 29.700 0.066 0.000 1.229 65 E HN 0.057 nan 8.360 nan 0.000 0.439 66 V N 3.129 123.166 119.914 0.206 0.000 2.525 66 V HA 0.430 4.551 4.120 0.002 0.000 0.299 66 V C -0.084 176.138 176.094 0.215 0.000 1.034 66 V CA -1.031 61.381 62.300 0.187 0.000 0.863 66 V CB 1.287 33.194 31.823 0.140 0.000 0.999 66 V HN 0.870 nan 8.190 nan 0.000 0.423 67 N N 3.789 122.586 118.700 0.162 0.000 2.725 67 N HA -0.230 4.511 4.740 0.002 0.000 0.249 67 N C 1.233 176.850 175.510 0.178 0.000 1.103 67 N CA 1.542 54.702 53.050 0.184 0.000 0.707 67 N CB -0.792 37.840 38.487 0.241 0.000 1.043 67 N HN 1.568 nan 8.380 nan 0.000 0.553 68 G N -1.620 107.236 108.800 0.092 0.000 2.205 68 G HA2 -0.373 3.588 3.960 0.002 0.000 0.261 68 G HA3 -0.373 3.588 3.960 0.002 0.000 0.261 68 G C -0.073 174.766 174.900 -0.101 0.000 0.980 68 G CA 0.474 45.554 45.100 -0.033 0.000 0.632 68 G HN 0.486 nan 8.290 nan 0.000 0.533 69 Y N 2.016 122.320 120.300 0.006 0.000 2.486 69 Y HA 0.462 5.014 4.550 0.002 0.000 0.348 69 Y C 1.549 177.442 175.900 -0.011 0.000 1.000 69 Y CA 0.131 58.229 58.100 -0.003 0.000 1.253 69 Y CB 0.846 39.304 38.460 -0.002 0.000 1.140 69 Y HN 0.307 nan 8.280 nan 0.000 0.526 70 G N 2.153 110.988 108.800 0.058 0.000 2.491 70 G HA2 0.370 4.331 3.960 0.002 0.000 0.238 70 G HA3 0.370 4.331 3.960 0.002 0.000 0.238 70 G C 0.441 175.349 174.900 0.013 0.000 1.277 70 G CA -0.122 44.986 45.100 0.014 0.000 0.851 70 G HN 0.818 nan 8.290 nan 0.000 0.573 71 G N -0.803 107.968 108.800 -0.049 0.000 2.522 71 G HA2 0.523 4.484 3.960 0.002 0.000 0.304 71 G HA3 0.523 4.484 3.960 0.002 0.000 0.304 71 G C -0.249 174.612 174.900 -0.064 0.000 1.210 71 G CA -0.800 44.257 45.100 -0.072 0.000 0.960 71 G HN 0.608 nan 8.290 nan 0.000 0.497 72 I N 1.963 122.497 120.570 -0.061 0.000 2.862 72 I HA 0.204 4.376 4.170 0.002 0.000 0.285 72 I C -2.277 173.807 176.117 -0.056 0.000 1.339 72 I CA -1.603 59.670 61.300 -0.045 0.000 1.002 72 I CB 2.014 40.004 38.000 -0.016 0.000 1.618 72 I HN 0.230 nan 8.210 nan 0.000 0.593 73 P HA 0.060 nan 4.420 nan 0.000 0.266 73 P C 0.296 177.568 177.300 -0.046 0.000 1.215 73 P CA 0.294 63.343 63.100 -0.086 0.000 0.763 73 P CB 1.968 33.597 31.700 -0.117 0.000 0.806 74 A N 3.360 126.160 122.820 -0.032 0.000 2.242 74 A HA 0.542 4.863 4.320 0.002 0.000 0.205 74 A C 0.887 178.479 177.584 0.012 0.000 1.353 74 A CA 0.577 52.618 52.037 0.007 0.000 1.005 74 A CB 0.240 19.255 19.000 0.024 0.000 1.127 74 A HN 0.598 nan 8.150 nan 0.000 0.498 75 G N -1.319 107.472 108.800 -0.015 0.000 2.696 75 G HA2 0.508 4.469 3.960 0.002 0.000 0.295 75 G HA3 0.508 4.469 3.960 0.002 0.000 0.295 75 G C -1.179 173.702 174.900 -0.031 0.000 1.398 75 G CA -0.290 44.804 45.100 -0.009 0.000 0.920 75 G HN 0.355 nan 8.290 nan 0.000 0.492 76 C N 0.237 119.519 119.300 -0.030 0.000 2.994 76 C HA 0.887 5.348 4.460 0.002 0.000 0.304 76 C C -0.852 174.151 174.990 0.022 0.000 1.273 76 C CA -0.944 58.056 59.018 -0.030 0.000 1.537 76 C CB 2.105 29.790 27.740 -0.091 0.000 2.001 76 C HN 0.706 nan 8.230 nan 0.000 0.471 77 Q N 0.456 120.317 119.800 0.101 0.000 2.345 77 Q HA 0.365 4.706 4.340 0.002 0.000 0.275 77 Q C -0.921 175.309 176.000 0.384 0.000 1.063 77 Q CA -0.216 55.730 55.803 0.239 0.000 0.819 77 Q CB 2.127 30.944 28.738 0.132 0.000 1.356 77 Q HN 0.971 nan 8.270 nan 0.000 0.418 78 c N 1.944 120.799 118.600 0.425 0.000 2.452 78 c HA 0.396 4.967 4.570 0.002 0.000 0.379 78 c C 0.103 174.450 174.090 0.429 0.000 1.275 78 c CA -0.164 56.386 56.329 0.367 0.000 2.056 78 c CB 0.257 42.945 42.510 0.296 0.000 2.506 78 c HN 0.714 nan 8.230 nan 0.000 0.560 79 D N 2.916 123.533 120.400 0.363 0.000 2.264 79 D HA 0.205 4.846 4.640 0.002 0.000 0.250 79 D C 1.026 177.321 176.300 -0.008 0.000 1.113 79 D CA -0.091 54.051 54.000 0.238 0.000 0.871 79 D CB 0.827 41.883 40.800 0.426 0.000 1.167 79 D HN 0.747 nan 8.370 nan 0.000 0.447 80 R N 2.427 122.735 120.500 -0.321 0.000 2.093 80 R HA -0.044 4.297 4.340 0.002 0.000 0.224 80 R C -0.034 176.124 176.300 -0.237 0.000 1.101 80 R CA 0.876 56.695 56.100 -0.468 0.000 0.979 80 R CB 0.311 29.948 30.300 -1.105 0.000 0.877 80 R HN 0.428 nan 8.270 nan 0.000 0.441 81 D N -0.226 120.089 120.400 -0.143 0.000 2.388 81 D HA 0.235 4.877 4.640 0.002 0.000 0.221 81 D C -0.722 175.593 176.300 0.026 0.000 1.133 81 D CA 0.283 54.251 54.000 -0.052 0.000 0.831 81 D CB 1.213 41.992 40.800 -0.035 0.000 0.962 81 D HN 0.260 nan 8.370 nan 0.000 0.502 82 A N 0.533 123.383 122.820 0.049 0.000 2.573 82 A HA 0.229 4.550 4.320 0.002 0.000 0.299 82 A C -0.951 176.683 177.584 0.083 0.000 1.060 82 A CA -0.800 51.282 52.037 0.076 0.000 0.736 82 A CB 0.523 19.589 19.000 0.109 0.000 1.280 82 A HN 0.023 nan 8.150 nan 0.000 0.401 83 N N 1.678 120.418 118.700 0.066 0.000 3.050 83 N HA 0.174 4.915 4.740 0.002 0.000 0.289 83 N C -0.123 175.415 175.510 0.048 0.000 1.209 83 N CA 0.149 53.239 53.050 0.067 0.000 1.154 83 N CB -0.010 38.517 38.487 0.066 0.000 1.444 83 N HN 0.701 nan 8.380 nan 0.000 0.529 84 Q N 1.155 120.995 119.800 0.066 0.000 2.456 84 Q HA 0.492 4.833 4.340 0.002 0.000 0.283 84 Q C -1.365 174.668 176.000 0.054 0.000 1.084 84 Q CA -0.970 54.842 55.803 0.016 0.000 0.801 84 Q CB 1.637 30.373 28.738 -0.003 0.000 1.434 84 Q HN 0.152 nan 8.270 nan 0.000 0.419 85 L N 1.365 122.555 121.223 -0.054 0.000 2.329 85 L HA 0.556 4.897 4.340 0.002 0.000 0.279 85 L C -1.040 175.813 176.870 -0.028 0.000 1.014 85 L CA -0.860 53.980 54.840 0.002 0.000 0.814 85 L CB 1.110 43.060 42.059 -0.183 0.000 1.257 85 L HN 0.586 nan 8.230 nan 0.000 0.424 86 F N 2.180 122.147 119.950 0.029 0.000 2.405 86 F HA 0.435 4.963 4.527 0.002 0.000 0.355 86 F C 0.094 175.837 175.800 -0.095 0.000 1.121 86 F CA -0.493 57.488 58.000 -0.032 0.000 1.112 86 F CB 1.635 40.608 39.000 -0.046 0.000 1.126 86 F HN -0.014 nan 8.300 nan 0.000 0.481 87 V N 3.633 123.522 119.914 -0.042 0.000 2.487 87 V HA 0.657 4.778 4.120 0.002 0.000 0.298 87 V C -0.086 175.956 176.094 -0.087 0.000 1.028 87 V CA -1.173 61.083 62.300 -0.072 0.000 0.860 87 V CB 1.490 33.242 31.823 -0.119 0.000 0.991 87 V HN 0.845 nan 8.190 nan 0.000 0.427 88 A N 3.421 126.197 122.820 -0.073 0.000 2.354 88 A HA 0.532 4.853 4.320 0.002 0.000 0.281 88 A C -0.209 177.328 177.584 -0.080 0.000 1.174 88 A CA -0.134 51.855 52.037 -0.081 0.000 0.828 88 A CB 0.178 19.142 19.000 -0.061 0.000 1.099 88 A HN 0.807 nan 8.150 nan 0.000 0.516 89 D N 3.290 123.635 120.400 -0.092 0.000 2.492 89 D HA 0.278 4.919 4.640 0.002 0.000 0.248 89 D C 0.831 177.091 176.300 -0.066 0.000 1.101 89 D CA -0.516 53.433 54.000 -0.084 0.000 0.840 89 D CB 1.087 41.822 40.800 -0.107 0.000 1.209 89 D HN 0.391 nan 8.370 nan 0.000 0.524 90 M N 2.507 122.080 119.600 -0.044 0.000 2.446 90 M HA -0.080 4.402 4.480 0.002 0.000 0.263 90 M C 1.363 177.652 176.300 -0.019 0.000 1.066 90 M CA 1.084 56.368 55.300 -0.027 0.000 1.087 90 M CB -0.220 32.380 32.600 -0.001 0.000 1.406 90 M HN 0.309 nan 8.290 nan 0.000 0.459 91 R N -0.717 119.768 120.500 -0.026 0.000 2.287 91 R HA 0.304 4.645 4.340 0.002 0.000 0.197 91 R C 1.758 178.037 176.300 -0.036 0.000 0.900 91 R CA 0.482 56.573 56.100 -0.016 0.000 1.052 91 R CB 0.155 30.461 30.300 0.009 0.000 1.117 91 R HN 0.363 nan 8.270 nan 0.000 0.568 92 L N -0.586 120.606 121.223 -0.051 0.000 2.693 92 L HA 0.302 4.643 4.340 0.002 0.000 0.235 92 L C 1.070 177.892 176.870 -0.080 0.000 1.127 92 L CA 0.354 55.162 54.840 -0.053 0.000 0.914 92 L CB 0.323 42.360 42.059 -0.036 0.000 1.193 92 L HN 0.288 nan 8.230 nan 0.000 0.502 93 G N 1.255 109.994 108.800 -0.101 0.000 2.545 93 G HA2 -0.282 3.679 3.960 0.002 0.000 0.240 93 G HA3 -0.282 3.679 3.960 0.002 0.000 0.240 93 G C -0.867 173.931 174.900 -0.170 0.000 1.172 93 G CA -0.146 44.863 45.100 -0.152 0.000 0.949 93 G HN -0.003 nan 8.290 nan 0.000 0.574 94 L N 1.409 122.501 121.223 -0.219 0.000 2.282 94 L HA 0.818 5.159 4.340 0.002 0.000 0.288 94 L C -0.019 176.731 176.870 -0.201 0.000 1.033 94 L CA -0.554 54.150 54.840 -0.227 0.000 0.807 94 L CB 0.887 42.749 42.059 -0.328 0.000 1.209 94 L HN 0.591 nan 8.230 nan 0.000 0.423 95 L N 5.316 126.439 121.223 -0.166 0.000 2.333 95 L HA 0.690 5.031 4.340 0.002 0.000 0.269 95 L C -0.892 175.827 176.870 -0.252 0.000 1.010 95 L CA -1.146 53.617 54.840 -0.129 0.000 0.818 95 L CB 2.162 44.186 42.059 -0.058 0.000 1.306 95 L HN 0.230 nan 8.230 nan 0.000 0.430 96 V N 2.601 122.353 119.914 -0.271 0.000 2.407 96 V HA 0.387 4.508 4.120 0.002 0.000 0.291 96 V C -0.281 175.695 176.094 -0.197 0.000 1.018 96 V CA -0.548 61.471 62.300 -0.468 0.000 0.842 96 V CB 2.067 33.528 31.823 -0.603 0.000 0.996 96 V HN 0.416 nan 8.190 nan 0.000 0.426 97 V N 5.195 125.003 119.914 -0.177 0.000 2.417 97 V HA 0.442 4.563 4.120 0.002 0.000 0.291 97 V C -0.189 175.851 176.094 -0.089 0.000 1.024 97 V CA -0.816 61.441 62.300 -0.072 0.000 0.861 97 V CB 1.804 33.567 31.823 -0.100 0.000 0.985 97 V HN 0.764 nan 8.190 nan 0.000 0.436 98 Q N 1.986 121.763 119.800 -0.039 0.000 2.288 98 Q HA 0.210 4.551 4.340 0.002 0.000 0.254 98 Q C 1.466 177.451 176.000 -0.024 0.000 0.932 98 Q CA 0.126 55.910 55.803 -0.031 0.000 0.902 98 Q CB 1.314 30.045 28.738 -0.011 0.000 1.203 98 Q HN 0.991 nan 8.270 nan 0.000 0.415 99 T N -1.821 112.721 114.554 -0.020 0.000 2.946 99 T HA -0.182 4.169 4.350 0.002 0.000 0.271 99 T C 0.605 175.341 174.700 0.060 0.000 1.104 99 T CA 1.480 63.594 62.100 0.022 0.000 1.114 99 T CB -0.134 68.784 68.868 0.083 0.000 0.867 99 T HN 0.604 nan 8.240 nan 0.000 0.513 100 D N 0.021 120.446 120.400 0.040 0.000 2.319 100 D HA 0.401 5.042 4.640 0.002 0.000 0.230 100 D C 1.513 177.836 176.300 0.038 0.000 1.094 100 D CA 0.382 54.407 54.000 0.041 0.000 0.856 100 D CB -0.281 40.538 40.800 0.031 0.000 0.915 100 D HN 0.532 nan 8.370 nan 0.000 0.517 101 G N 0.116 108.940 108.800 0.040 0.000 2.792 101 G HA2 -0.249 3.712 3.960 0.002 0.000 0.201 101 G HA3 -0.249 3.712 3.960 0.002 0.000 0.201 101 G C 0.617 175.563 174.900 0.078 0.000 1.322 101 G CA -0.052 45.077 45.100 0.048 0.000 0.910 101 G HN 0.765 nan 8.290 nan 0.000 0.535 102 T N 0.404 114.997 114.554 0.065 0.000 2.855 102 T HA 0.558 4.909 4.350 0.002 0.000 0.314 102 T C -0.005 174.775 174.700 0.134 0.000 1.077 102 T CA 0.840 62.986 62.100 0.078 0.000 1.095 102 T CB 1.184 70.048 68.868 -0.007 0.000 0.987 102 T HN 1.777 nan 8.240 nan 0.000 0.546 103 F N -1.574 118.332 119.950 -0.073 0.000 2.662 103 F HA 0.862 5.391 4.527 0.002 0.000 0.312 103 F C -1.268 174.472 175.800 -0.101 0.000 1.113 103 F CA -1.267 56.672 58.000 -0.102 0.000 0.951 103 F CB 1.579 40.516 39.000 -0.106 0.000 1.344 103 F HN 0.492 nan 8.300 nan 0.000 0.462 104 E N 0.969 121.029 120.200 -0.235 0.000 2.314 104 E HA 0.186 4.537 4.350 0.002 0.000 0.272 104 E C -1.653 174.868 176.600 -0.131 0.000 0.884 104 E CA -0.741 55.462 56.400 -0.329 0.000 0.753 104 E CB 2.485 32.056 29.700 -0.215 0.000 1.213 104 E HN 0.847 nan 8.360 nan 0.000 0.432 105 E N 3.644 123.756 120.200 -0.146 0.000 2.180 105 E HA 0.064 4.416 4.350 0.002 0.000 0.283 105 E C 0.828 177.356 176.600 -0.120 0.000 1.061 105 E CA -0.383 55.981 56.400 -0.060 0.000 0.861 105 E CB 0.458 30.131 29.700 -0.046 0.000 1.056 105 E HN 0.345 nan 8.360 nan 0.000 0.407 106 I N 3.176 123.643 120.570 -0.171 0.000 2.252 106 I HA -0.082 4.089 4.170 0.002 0.000 0.245 106 I C 0.893 176.910 176.117 -0.166 0.000 1.102 106 I CA 1.199 62.359 61.300 -0.234 0.000 1.385 106 I CB -0.934 36.788 38.000 -0.464 0.000 1.064 106 I HN 0.524 nan 8.210 nan 0.000 0.414 107 A N -0.299 122.426 122.820 -0.157 0.000 2.565 107 A HA 0.399 4.720 4.320 0.002 0.000 0.298 107 A C 0.531 178.055 177.584 -0.101 0.000 1.062 107 A CA -0.610 51.368 52.037 -0.099 0.000 0.723 107 A CB 0.968 19.923 19.000 -0.075 0.000 1.282 107 A HN 0.066 nan 8.150 nan 0.000 0.400 108 K N 0.278 120.637 120.400 -0.068 0.000 2.361 108 K HA 0.132 4.453 4.320 0.002 0.000 0.196 108 K C 0.024 176.592 176.600 -0.053 0.000 1.039 108 K CA 0.907 57.154 56.287 -0.065 0.000 1.001 108 K CB 0.210 32.678 32.500 -0.054 0.000 0.795 108 K HN 0.591 nan 8.250 nan 0.000 0.495 109 K N 1.227 121.604 120.400 -0.037 0.000 2.502 109 K HA 0.089 4.411 4.320 0.002 0.000 0.257 109 K C -1.339 175.265 176.600 0.007 0.000 0.938 109 K CA -0.828 55.452 56.287 -0.012 0.000 0.819 109 K CB 1.913 34.410 32.500 -0.004 0.000 1.333 109 K HN -0.036 nan 8.250 nan 0.000 0.434 110 D N -0.298 120.129 120.400 0.045 0.000 2.447 110 D HA -0.009 4.633 4.640 0.002 0.000 0.265 110 D C 0.987 177.324 176.300 0.062 0.000 1.250 110 D CA -0.414 53.637 54.000 0.085 0.000 1.046 110 D CB 0.387 41.304 40.800 0.195 0.000 1.095 110 D HN 0.394 nan 8.370 nan 0.000 0.555 111 S N -1.345 114.394 115.700 0.065 0.000 2.440 111 S HA -0.222 4.250 4.470 0.002 0.000 0.238 111 S C 1.064 175.679 174.600 0.025 0.000 1.010 111 S CA 0.985 59.207 58.200 0.035 0.000 0.972 111 S CB -0.638 62.575 63.200 0.023 0.000 0.774 111 S HN 0.606 nan 8.310 nan 0.000 0.501 112 E N 0.484 120.703 120.200 0.031 0.000 2.476 112 E HA 0.321 4.672 4.350 0.002 0.000 0.196 112 E C 1.091 177.701 176.600 0.017 0.000 1.029 112 E CA 0.117 56.528 56.400 0.019 0.000 0.896 112 E CB 0.098 29.808 29.700 0.016 0.000 1.012 112 E HN 0.681 nan 8.360 nan 0.000 0.475 113 G N 2.239 111.051 108.800 0.020 0.000 2.159 113 G HA2 -0.329 3.633 3.960 0.002 0.000 0.256 113 G HA3 -0.329 3.633 3.960 0.002 0.000 0.256 113 G C 0.171 175.078 174.900 0.011 0.000 0.977 113 G CA 0.120 45.226 45.100 0.012 0.000 0.652 113 G HN 0.174 nan 8.290 nan 0.000 0.531 114 R N -0.079 120.435 120.500 0.024 0.000 2.490 114 R HA 0.676 5.017 4.340 0.002 0.000 0.278 114 R C 0.676 176.991 176.300 0.025 0.000 1.069 114 R CA -0.690 55.424 56.100 0.024 0.000 1.080 114 R CB 0.493 30.816 30.300 0.038 0.000 1.030 114 R HN 0.247 nan 8.270 nan 0.000 0.491 115 R N 1.423 121.927 120.500 0.006 0.000 2.643 115 R HA 0.093 4.434 4.340 0.002 0.000 0.270 115 R C 0.356 176.663 176.300 0.013 0.000 1.061 115 R CA 0.039 56.133 56.100 -0.009 0.000 1.107 115 R CB 0.322 30.604 30.300 -0.030 0.000 0.999 115 R HN 0.346 nan 8.270 nan 0.000 0.460 116 M N 1.805 121.391 119.600 -0.024 0.000 2.232 116 M HA 0.038 4.519 4.480 0.002 0.000 0.321 116 M C 0.198 176.503 176.300 0.007 0.000 1.101 116 M CA 0.735 56.008 55.300 -0.044 0.000 1.181 116 M CB 0.559 33.060 32.600 -0.165 0.000 1.432 116 M HN 0.494 nan 8.290 nan 0.000 0.457 117 Q N -0.176 119.671 119.800 0.079 0.000 2.226 117 Q HA 0.530 4.871 4.340 0.002 0.000 0.256 117 Q C 0.253 176.270 176.000 0.027 0.000 0.962 117 Q CA -0.651 55.216 55.803 0.106 0.000 0.887 117 Q CB 1.584 30.464 28.738 0.236 0.000 1.282 117 Q HN 0.890 nan 8.270 nan 0.000 0.449 118 G N 0.519 109.329 108.800 0.016 0.000 2.432 118 G HA2 0.203 4.164 3.960 0.002 0.000 0.239 118 G HA3 0.203 4.164 3.960 0.002 0.000 0.239 118 G C -0.437 174.444 174.900 -0.032 0.000 1.291 118 G CA -0.260 44.826 45.100 -0.023 0.000 0.863 118 G HN 0.586 nan 8.290 nan 0.000 0.560 119 C N 2.115 121.377 119.300 -0.063 0.000 2.397 119 C HA 0.461 4.922 4.460 0.002 0.000 0.343 119 C C 1.468 176.416 174.990 -0.069 0.000 1.188 119 C CA -0.747 58.232 59.018 -0.064 0.000 1.992 119 C CB 1.862 29.549 27.740 -0.089 0.000 2.358 119 C HN 0.951 nan 8.230 nan 0.000 0.518 120 N N 0.167 118.824 118.700 -0.072 0.000 2.646 120 N HA 0.075 4.816 4.740 0.002 0.000 0.214 120 N C -0.461 175.036 175.510 -0.021 0.000 1.042 120 N CA 0.728 53.749 53.050 -0.049 0.000 0.925 120 N CB 0.495 38.935 38.487 -0.079 0.000 1.383 120 N HN 0.813 nan 8.380 nan 0.000 0.439 121 D N -0.643 119.742 120.400 -0.025 0.000 2.579 121 D HA 0.471 5.112 4.640 0.002 0.000 0.257 121 D C -1.123 175.166 176.300 -0.018 0.000 1.176 121 D CA -0.296 53.699 54.000 -0.008 0.000 0.914 121 D CB 2.293 43.102 40.800 0.016 0.000 1.431 121 D HN 0.362 nan 8.370 nan 0.000 0.454 122 C N -0.118 119.174 119.300 -0.014 0.000 3.239 122 C HA 1.036 5.497 4.460 0.002 0.000 0.317 122 C C -1.189 173.794 174.990 -0.010 0.000 1.310 122 C CA -0.889 58.106 59.018 -0.038 0.000 1.371 122 C CB 0.776 28.444 27.740 -0.120 0.000 1.714 122 C HN 0.701 nan 8.230 nan 0.000 0.473 123 A N 1.014 123.836 122.820 0.003 0.000 2.408 123 A HA 0.770 5.092 4.320 0.002 0.000 0.295 123 A C -1.301 176.360 177.584 0.129 0.000 1.040 123 A CA -0.169 51.923 52.037 0.092 0.000 0.707 123 A CB 0.613 19.683 19.000 0.115 0.000 1.235 123 A HN 0.771 nan 8.150 nan 0.000 0.418 124 F N 2.060 122.096 119.950 0.144 0.000 2.399 124 F HA 0.397 4.925 4.527 0.002 0.000 0.342 124 F C 0.858 176.745 175.800 0.145 0.000 1.106 124 F CA -0.162 57.859 58.000 0.035 0.000 1.196 124 F CB 1.317 40.258 39.000 -0.098 0.000 1.163 124 F HN 0.743 nan 8.300 nan 0.000 0.547 125 D N 1.034 121.675 120.400 0.401 0.000 2.387 125 D HA 0.095 4.736 4.640 0.002 0.000 0.255 125 D C 0.329 176.838 176.300 0.349 0.000 1.081 125 D CA -0.370 53.876 54.000 0.410 0.000 0.994 125 D CB 0.263 41.315 40.800 0.420 0.000 1.127 125 D HN 0.349 nan 8.370 nan 0.000 0.513 126 Y N -0.560 119.906 120.300 0.277 0.000 2.639 126 Y HA 0.005 4.556 4.550 0.002 0.000 0.297 126 Y C 1.365 177.325 175.900 0.100 0.000 1.151 126 Y CA 0.492 58.624 58.100 0.054 0.000 1.335 126 Y CB -0.639 37.662 38.460 -0.265 0.000 0.994 126 Y HN 0.541 nan 8.280 nan 0.000 0.548 127 E N -1.400 118.931 120.200 0.218 0.000 2.479 127 E HA 0.202 4.553 4.350 0.002 0.000 0.193 127 E C 1.619 178.195 176.600 -0.040 0.000 1.049 127 E CA 0.493 56.958 56.400 0.109 0.000 0.870 127 E CB 0.177 29.946 29.700 0.114 0.000 0.944 127 E HN 0.434 nan 8.360 nan 0.000 0.492 128 G N 1.812 110.422 108.800 -0.318 0.000 2.159 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.227 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.227 128 G C -0.066 174.680 174.900 -0.257 0.000 0.986 128 G CA -0.415 44.264 45.100 -0.703 0.000 0.651 128 G HN 0.129 nan 8.290 nan 0.000 0.523 129 N N 0.120 118.767 118.700 -0.089 0.000 2.514 129 N HA 0.474 5.216 4.740 0.002 0.000 0.277 129 N C -0.485 174.956 175.510 -0.114 0.000 1.126 129 N CA -0.186 52.775 53.050 -0.147 0.000 0.978 129 N CB 1.947 40.299 38.487 -0.226 0.000 1.106 129 N HN 0.261 nan 8.380 nan 0.000 0.461 130 L N 3.138 124.183 121.223 -0.296 0.000 2.280 130 L HA 0.426 4.767 4.340 0.002 0.000 0.287 130 L C -1.379 175.242 176.870 -0.416 0.000 1.023 130 L CA -0.625 53.961 54.840 -0.423 0.000 0.819 130 L CB 0.329 42.030 42.059 -0.597 0.000 1.212 130 L HN 0.424 nan 8.230 nan 0.000 0.420 131 W N 6.766 127.978 121.300 -0.146 0.000 2.335 131 W HA 0.625 5.286 4.660 0.002 0.000 0.307 131 W C -0.449 176.009 176.519 -0.103 0.000 1.117 131 W CA -0.275 57.009 57.345 -0.101 0.000 1.228 131 W CB 0.660 30.052 29.460 -0.113 0.000 1.240 131 W HN 0.278 nan 8.180 nan 0.000 0.468 132 I N 3.117 123.751 120.570 0.106 0.000 2.509 132 I HA 0.408 4.579 4.170 0.002 0.000 0.293 132 I C 0.328 176.491 176.117 0.077 0.000 1.020 132 I CA -1.127 60.209 61.300 0.059 0.000 1.088 132 I CB 2.016 40.030 38.000 0.025 0.000 1.267 132 I HN 0.314 nan 8.210 nan 0.000 0.430 133 T N 1.874 116.432 114.554 0.007 0.000 2.875 133 T HA 0.772 5.123 4.350 0.002 0.000 0.284 133 T C -0.198 174.486 174.700 -0.025 0.000 0.995 133 T CA -0.738 61.330 62.100 -0.052 0.000 1.060 133 T CB 1.739 70.535 68.868 -0.120 0.000 0.967 133 T HN 0.748 nan 8.240 nan 0.000 0.476 134 A N 4.413 127.218 122.820 -0.026 0.000 2.943 134 A HA 0.577 4.898 4.320 0.002 0.000 0.327 134 A C -1.848 175.670 177.584 -0.110 0.000 1.141 134 A CA -1.424 50.619 52.037 0.009 0.000 0.773 134 A CB 0.952 20.120 19.000 0.281 0.000 1.143 134 A HN 0.682 nan 8.150 nan 0.000 0.463 135 P HA 0.076 nan 4.420 nan 0.000 0.231 135 P C 0.773 177.850 177.300 -0.371 0.000 1.168 135 P CA 0.979 63.714 63.100 -0.609 0.000 0.779 135 P CB 0.367 31.173 31.700 -1.490 0.000 0.844 136 A N 0.354 123.088 122.820 -0.143 0.000 2.246 136 A HA 0.591 4.913 4.320 0.002 0.000 0.291 136 A C 1.001 178.736 177.584 0.251 0.000 1.103 136 A CA -0.050 52.029 52.037 0.069 0.000 0.844 136 A CB -0.244 18.771 19.000 0.025 0.000 1.136 136 A HN 0.186 nan 8.150 nan 0.000 0.500 137 G N -1.022 107.921 108.800 0.238 0.000 2.504 137 G HA2 0.417 4.378 3.960 0.002 0.000 0.257 137 G HA3 0.417 4.378 3.960 0.002 0.000 0.257 137 G C 0.073 174.986 174.900 0.022 0.000 1.451 137 G CA -0.259 44.890 45.100 0.081 0.000 1.059 137 G HN 0.897 nan 8.290 nan 0.000 0.550 138 E N -0.796 119.378 120.200 -0.044 0.000 2.442 138 E HA 0.202 4.553 4.350 0.002 0.000 0.262 138 E C 0.917 177.491 176.600 -0.043 0.000 1.004 138 E CA -0.438 55.938 56.400 -0.040 0.000 0.928 138 E CB 0.638 30.299 29.700 -0.065 0.000 0.937 138 E HN 0.372 nan 8.360 nan 0.000 0.446 139 V N 1.596 121.478 119.914 -0.053 0.000 3.237 139 V HA 0.356 4.477 4.120 0.002 0.000 0.305 139 V C 0.500 176.524 176.094 -0.117 0.000 1.096 139 V CA -0.296 61.961 62.300 -0.072 0.000 1.130 139 V CB 0.602 32.377 31.823 -0.081 0.000 1.048 139 V HN 0.815 nan 8.190 nan 0.000 0.484 140 A N 3.403 126.136 122.820 -0.145 0.000 2.507 140 A HA 0.371 4.692 4.320 0.002 0.000 0.235 140 A C -0.627 176.734 177.584 -0.372 0.000 1.070 140 A CA -0.217 51.634 52.037 -0.310 0.000 0.768 140 A CB -0.627 18.188 19.000 -0.309 0.000 1.011 140 A HN 0.964 nan 8.150 nan 0.000 0.502 141 P HA 0.149 nan 4.420 nan 0.000 0.253 141 P C 0.316 177.398 177.300 -0.363 0.000 1.281 141 P CA 0.740 63.312 63.100 -0.880 0.000 0.792 141 P CB -0.339 30.895 31.700 -0.777 0.000 1.193 142 A N 0.624 123.313 122.820 -0.218 0.000 2.407 142 A HA 0.149 4.470 4.320 0.002 0.000 0.248 142 A C -0.147 177.402 177.584 -0.058 0.000 1.082 142 A CA -0.210 51.762 52.037 -0.109 0.000 0.785 142 A CB -0.312 18.632 19.000 -0.093 0.000 1.020 142 A HN 0.047 nan 8.150 nan 0.000 0.489 143 D N 1.018 121.405 120.400 -0.021 0.000 2.488 143 D HA 0.388 5.029 4.640 0.002 0.000 0.238 143 D C 0.654 176.958 176.300 0.008 0.000 1.138 143 D CA 1.259 55.266 54.000 0.012 0.000 0.873 143 D CB 0.619 41.425 40.800 0.010 0.000 1.183 143 D HN 0.765 nan 8.370 nan 0.000 0.458 144 A N 2.432 125.272 122.820 0.034 0.000 2.445 144 A HA 0.507 4.828 4.320 0.002 0.000 0.242 144 A C 0.472 178.089 177.584 0.055 0.000 1.075 144 A CA 0.063 52.126 52.037 0.043 0.000 0.777 144 A CB 0.655 19.689 19.000 0.057 0.000 1.013 144 A HN 0.471 nan 8.150 nan 0.000 0.493 145 T N -0.642 113.964 114.554 0.086 0.000 2.830 145 T HA 0.630 4.981 4.350 0.002 0.000 0.322 145 T C -1.043 173.820 174.700 0.272 0.000 1.501 145 T CA 0.306 62.496 62.100 0.149 0.000 1.036 145 T CB 1.268 70.187 68.868 0.084 0.000 1.379 145 T HN 2.012 nan 8.240 nan 0.000 0.493 146 A N 0.956 124.001 122.820 0.374 0.000 2.515 146 A HA 0.752 5.073 4.320 0.002 0.000 0.296 146 A C 0.354 178.069 177.584 0.220 0.000 1.094 146 A CA -0.139 52.106 52.037 0.347 0.000 0.718 146 A CB 1.541 20.745 19.000 0.341 0.000 1.307 146 A HN 1.323 nan 8.150 nan 0.000 0.408 147 S N 0.426 115.973 115.700 -0.255 0.000 2.526 147 S HA 0.159 4.631 4.470 0.002 0.000 0.247 147 S C 0.930 175.501 174.600 -0.048 0.000 1.076 147 S CA 0.069 57.825 58.200 -0.740 0.000 1.105 147 S CB -0.292 62.157 63.200 -1.252 0.000 0.793 147 S HN 0.672 nan 8.310 nan 0.000 0.458 148 M N 1.138 120.838 119.600 0.166 0.000 2.319 148 M HA 0.123 4.605 4.480 0.002 0.000 0.265 148 M C 1.678 177.972 176.300 -0.010 0.000 1.068 148 M CA 1.795 57.124 55.300 0.049 0.000 1.118 148 M CB -0.423 32.100 32.600 -0.129 0.000 1.395 148 M HN 0.425 nan 8.290 nan 0.000 0.435 149 Q N -1.013 118.787 119.800 0.000 0.000 2.548 149 Q HA 0.191 4.532 4.340 0.002 0.000 0.230 149 Q C -0.028 175.977 176.000 0.009 0.000 0.899 149 Q CA 0.335 56.143 55.803 0.009 0.000 0.936 149 Q CB 0.421 29.176 28.738 0.028 0.000 1.114 149 Q HN 0.239 nan 8.270 nan 0.000 0.606 150 E N 1.341 121.548 120.200 0.010 0.000 2.319 150 E HA 0.157 4.508 4.350 0.002 0.000 0.268 150 E C -0.619 175.917 176.600 -0.107 0.000 1.050 150 E CA -0.097 56.326 56.400 0.039 0.000 0.878 150 E CB 0.800 30.647 29.700 0.244 0.000 1.066 150 E HN 0.057 nan 8.360 nan 0.000 0.406 151 K N 2.264 122.651 120.400 -0.022 0.000 2.363 151 K HA 0.157 4.478 4.320 0.002 0.000 0.240 151 K C -0.012 176.591 176.600 0.004 0.000 1.169 151 K CA -0.133 56.114 56.287 -0.066 0.000 1.131 151 K CB -0.303 32.170 32.500 -0.045 0.000 1.771 151 K HN 0.365 nan 8.250 nan 0.000 0.380 152 F N -2.107 117.853 119.950 0.016 0.000 2.729 152 F HA 0.347 4.875 4.527 0.002 0.000 0.315 152 F C 0.666 176.466 175.800 0.001 0.000 1.102 152 F CA -1.189 56.810 58.000 -0.002 0.000 1.204 152 F CB -0.155 38.844 39.000 -0.002 0.000 1.052 152 F HN 0.051 nan 8.300 nan 0.000 0.551 153 G N 1.181 109.898 108.800 -0.138 0.000 2.398 153 G HA2 0.424 4.385 3.960 0.002 0.000 0.246 153 G HA3 0.424 4.385 3.960 0.002 0.000 0.246 153 G C -0.449 174.491 174.900 0.066 0.000 1.289 153 G CA 0.012 45.069 45.100 -0.071 0.000 0.869 153 G HN 0.326 nan 8.290 nan 0.000 0.543 154 S N 0.155 115.863 115.700 0.013 0.000 2.715 154 S HA 0.713 5.184 4.470 0.002 0.000 0.307 154 S C -0.596 173.926 174.600 -0.130 0.000 1.119 154 S CA -0.661 57.505 58.200 -0.056 0.000 0.937 154 S CB 1.508 64.573 63.200 -0.226 0.000 1.150 154 S HN 0.435 nan 8.310 nan 0.000 0.521 155 I N 1.625 122.071 120.570 -0.208 0.000 2.498 155 I HA 0.459 4.631 4.170 0.002 0.000 0.290 155 I C -1.372 174.603 176.117 -0.236 0.000 1.032 155 I CA -0.540 60.671 61.300 -0.149 0.000 1.073 155 I CB 1.043 38.988 38.000 -0.092 0.000 1.251 155 I HN 0.627 nan 8.210 nan 0.000 0.426 156 Y N 3.588 123.872 120.300 -0.026 0.000 2.598 156 Y HA 0.601 5.152 4.550 0.002 0.000 0.340 156 Y C 0.091 175.916 175.900 -0.125 0.000 1.038 156 Y CA -0.632 57.435 58.100 -0.055 0.000 1.100 156 Y CB 2.117 40.546 38.460 -0.052 0.000 1.281 156 Y HN 0.595 nan 8.280 nan 0.000 0.488 157 C N 2.892 122.162 119.300 -0.050 0.000 2.432 157 C HA 0.533 4.994 4.460 0.002 0.000 0.334 157 C C -1.387 173.461 174.990 -0.235 0.000 1.155 157 C CA -0.913 57.832 59.018 -0.456 0.000 1.335 157 C CB -1.235 25.927 27.740 -0.965 0.000 1.964 157 C HN 0.679 nan 8.230 nan 0.000 0.444 158 F N 6.855 126.593 119.950 -0.353 0.000 2.350 158 F HA 0.470 4.998 4.527 0.002 0.000 0.365 158 F C 0.984 176.638 175.800 -0.243 0.000 1.122 158 F CA -0.154 57.712 58.000 -0.222 0.000 1.139 158 F CB 0.940 39.848 39.000 -0.154 0.000 1.220 158 F HN 0.755 nan 8.300 nan 0.000 0.499 159 T N 0.817 115.008 114.554 -0.604 0.000 2.860 159 T HA 0.127 4.478 4.350 0.002 0.000 0.299 159 T C 1.529 175.898 174.700 -0.552 0.000 1.045 159 T CA 0.072 61.874 62.100 -0.497 0.000 1.071 159 T CB 1.056 69.713 68.868 -0.351 0.000 0.985 159 T HN 0.692 nan 8.240 nan 0.000 0.537 160 T N -1.165 113.201 114.554 -0.313 0.000 2.881 160 T HA -0.154 4.197 4.350 0.002 0.000 0.270 160 T C 1.263 175.840 174.700 -0.205 0.000 1.068 160 T CA 1.283 63.254 62.100 -0.216 0.000 1.131 160 T CB -0.579 68.218 68.868 -0.120 0.000 0.871 160 T HN 0.842 nan 8.240 nan 0.000 0.479 161 D N 1.050 121.318 120.400 -0.220 0.000 2.336 161 D HA 0.183 4.824 4.640 0.002 0.000 0.229 161 D C 1.535 177.714 176.300 -0.202 0.000 1.061 161 D CA 0.576 54.480 54.000 -0.161 0.000 0.875 161 D CB -0.595 40.135 40.800 -0.117 0.000 0.904 161 D HN 0.651 nan 8.370 nan 0.000 0.525 162 G N 0.670 109.232 108.800 -0.397 0.000 2.141 162 G HA2 -0.259 3.702 3.960 0.002 0.000 0.231 162 G HA3 -0.259 3.702 3.960 0.002 0.000 0.231 162 G C -0.112 174.587 174.900 -0.335 0.000 0.984 162 G CA -0.238 44.609 45.100 -0.423 0.000 0.660 162 G HN 0.455 nan 8.290 nan 0.000 0.525 163 Q N -0.666 118.910 119.800 -0.373 0.000 2.243 163 Q HA 0.663 5.004 4.340 0.002 0.000 0.252 163 Q C 0.043 175.998 176.000 -0.075 0.000 0.909 163 Q CA -0.589 55.121 55.803 -0.154 0.000 0.922 163 Q CB 1.544 30.206 28.738 -0.127 0.000 1.215 163 Q HN 0.258 nan 8.270 nan 0.000 0.427 164 M N 4.174 123.851 119.600 0.128 0.000 2.152 164 M HA 0.365 4.846 4.480 0.002 0.000 0.354 164 M C -1.772 174.618 176.300 0.149 0.000 1.173 164 M CA -0.039 55.395 55.300 0.223 0.000 1.110 164 M CB 0.126 32.837 32.600 0.185 0.000 1.366 164 M HN 0.520 nan 8.290 nan 0.000 0.415 165 I N 3.217 123.854 120.570 0.112 0.000 2.354 165 I HA 0.316 4.487 4.170 0.002 0.000 0.292 165 I C -0.021 176.164 176.117 0.114 0.000 0.989 165 I CA -0.710 60.638 61.300 0.081 0.000 1.188 165 I CB 1.727 39.712 38.000 -0.025 0.000 1.342 165 I HN 0.573 nan 8.210 nan 0.000 0.457 166 Q N 5.002 124.831 119.800 0.049 0.000 2.323 166 Q HA 0.162 4.503 4.340 0.002 0.000 0.257 166 Q C 0.673 176.588 176.000 -0.141 0.000 1.022 166 Q CA -0.349 55.321 55.803 -0.221 0.000 0.919 166 Q CB 1.256 29.821 28.738 -0.288 0.000 1.220 166 Q HN 0.764 nan 8.270 nan 0.000 0.427 167 V N 0.237 120.068 119.914 -0.139 0.000 3.506 167 V HA 0.299 4.420 4.120 0.002 0.000 0.263 167 V C 0.217 176.268 176.094 -0.072 0.000 1.203 167 V CA 0.515 62.770 62.300 -0.074 0.000 1.133 167 V CB 0.355 32.167 31.823 -0.019 0.000 0.802 167 V HN 0.684 nan 8.190 nan 0.000 0.459 168 D N -2.202 118.148 120.400 -0.083 0.000 2.755 168 D HA 0.543 5.184 4.640 0.002 0.000 0.277 168 D C -0.807 175.488 176.300 -0.008 0.000 1.261 168 D CA 0.527 54.522 54.000 -0.008 0.000 0.759 168 D CB 1.943 42.817 40.800 0.125 0.000 1.279 168 D HN 0.177 nan 8.370 nan 0.000 0.420 169 T N -0.877 113.672 114.554 -0.008 0.000 2.637 169 T HA 0.619 4.970 4.350 0.002 0.000 0.303 169 T C -1.004 173.617 174.700 -0.131 0.000 1.288 169 T CA 1.202 63.300 62.100 -0.003 0.000 1.040 169 T CB 0.309 69.154 68.868 -0.038 0.000 1.644 169 T HN 1.437 nan 8.240 nan 0.000 0.480 170 A N -0.006 122.761 122.820 -0.087 0.000 2.969 170 A HA -0.059 4.262 4.320 0.002 0.000 0.252 170 A C -0.218 177.193 177.584 -0.289 0.000 1.377 170 A CA 0.861 52.798 52.037 -0.166 0.000 0.859 170 A CB -2.751 16.118 19.000 -0.219 0.000 1.077 170 A HN 0.625 nan 8.150 nan 0.000 0.671 171 F N -0.212 119.643 119.950 -0.159 0.000 2.379 171 F HA 0.501 5.029 4.527 0.002 0.000 0.332 171 F C 1.104 176.815 175.800 -0.148 0.000 1.096 171 F CA 0.133 58.025 58.000 -0.179 0.000 1.105 171 F CB 1.171 40.064 39.000 -0.179 0.000 1.189 171 F HN 0.328 nan 8.300 nan 0.000 0.515 172 Q N 3.666 123.555 119.800 0.149 0.000 2.673 172 Q HA 0.204 4.546 4.340 0.002 0.000 0.224 172 Q C -1.095 175.015 176.000 0.183 0.000 1.226 172 Q CA -0.482 55.371 55.803 0.084 0.000 1.019 172 Q CB -0.268 28.524 28.738 0.090 0.000 1.312 172 Q HN 0.678 nan 8.270 nan 0.000 0.566 173 F N 2.796 122.690 119.950 -0.093 0.000 2.563 173 F HA -0.173 4.355 4.527 0.003 0.000 0.351 173 F C -2.290 173.472 175.800 -0.064 0.000 1.086 173 F CA -0.364 57.578 58.000 -0.098 0.000 1.174 173 F CB -0.238 38.700 39.000 -0.103 0.000 1.590 173 F HN 0.424 nan 8.300 nan 0.000 0.808 174 P HA 0.111 nan 4.420 nan 0.000 0.271 174 P C -0.269 176.945 177.300 -0.144 0.000 1.216 174 P CA 0.157 63.137 63.100 -0.201 0.000 0.776 174 P CB 1.622 33.068 31.700 -0.424 0.000 0.881 175 N N 1.494 120.171 118.700 -0.039 0.000 3.192 175 N HA 0.125 4.866 4.740 0.002 0.000 0.177 175 N C 0.622 176.131 175.510 -0.002 0.000 1.460 175 N CA 0.214 53.279 53.050 0.025 0.000 1.146 175 N CB -0.142 38.440 38.487 0.158 0.000 1.095 175 N HN 0.437 nan 8.380 nan 0.000 0.559 176 G N 1.186 110.000 108.800 0.023 0.000 2.594 176 G HA2 0.450 4.411 3.960 0.002 0.000 0.243 176 G HA3 0.450 4.411 3.960 0.002 0.000 0.243 176 G C -0.432 174.443 174.900 -0.041 0.000 1.229 176 G CA -0.051 45.054 45.100 0.008 0.000 0.843 176 G HN 0.465 nan 8.290 nan 0.000 0.578 177 I N -0.341 120.202 120.570 -0.045 0.000 2.842 177 I HA 0.654 4.825 4.170 0.002 0.000 0.297 177 I C -0.748 175.319 176.117 -0.083 0.000 1.380 177 I CA -0.789 60.464 61.300 -0.079 0.000 1.018 177 I CB 2.011 39.981 38.000 -0.051 0.000 1.311 177 I HN 0.885 nan 8.210 nan 0.000 0.439 178 A N 5.317 128.051 122.820 -0.143 0.000 2.609 178 A HA 0.842 5.163 4.320 0.002 0.000 0.291 178 A C -2.053 175.457 177.584 -0.123 0.000 1.096 178 A CA -0.539 51.431 52.037 -0.113 0.000 0.684 178 A CB 1.998 20.817 19.000 -0.301 0.000 1.282 178 A HN 0.433 nan 8.150 nan 0.000 0.412 179 V N 1.163 121.065 119.914 -0.019 0.000 2.531 179 V HA 0.554 4.675 4.120 0.002 0.000 0.301 179 V C 0.100 175.984 176.094 -0.349 0.000 1.034 179 V CA -0.600 61.521 62.300 -0.298 0.000 0.865 179 V CB 1.628 33.182 31.823 -0.447 0.000 0.995 179 V HN 0.920 nan 8.190 nan 0.000 0.424 180 R N 3.708 123.842 120.500 -0.610 0.000 2.349 180 R HA 0.490 4.831 4.340 0.002 0.000 0.299 180 R C -0.891 174.901 176.300 -0.847 0.000 1.027 180 R CA -0.442 55.133 56.100 -0.874 0.000 0.958 180 R CB 0.675 30.428 30.300 -0.911 0.000 1.047 180 R HN 0.815 nan 8.270 nan 0.000 0.468 181 H N 3.524 122.364 119.070 -0.383 0.000 2.731 181 H HA 0.304 4.862 4.556 0.002 0.000 0.368 181 H C 0.127 175.574 175.328 0.198 0.000 1.168 181 H CA -0.859 55.148 56.048 -0.069 0.000 1.181 181 H CB 1.745 31.382 29.762 -0.209 0.000 1.743 181 H HN 0.343 nan 8.280 nan 0.000 0.547 182 M N 1.118 120.938 119.600 0.368 0.000 2.197 182 M HA 0.039 4.520 4.480 0.002 0.000 0.305 182 M C 1.206 177.590 176.300 0.140 0.000 1.162 182 M CA -0.340 55.049 55.300 0.149 0.000 1.099 182 M CB 0.243 32.825 32.600 -0.030 0.000 1.430 182 M HN 0.521 nan 8.290 nan 0.000 0.481 183 N N 1.401 120.143 118.700 0.071 0.000 2.573 183 N HA -0.120 4.622 4.740 0.002 0.000 0.187 183 N C 0.462 176.004 175.510 0.052 0.000 1.107 183 N CA 0.662 53.749 53.050 0.062 0.000 0.918 183 N CB -0.220 38.285 38.487 0.031 0.000 0.966 183 N HN 0.511 nan 8.380 nan 0.000 0.448 184 D N -1.748 118.685 120.400 0.055 0.000 2.340 184 D HA 0.167 4.809 4.640 0.002 0.000 0.217 184 D C 1.171 177.517 176.300 0.076 0.000 1.081 184 D CA 0.227 54.252 54.000 0.041 0.000 0.842 184 D CB -0.264 40.550 40.800 0.023 0.000 0.934 184 D HN 0.114 nan 8.370 nan 0.000 0.511 185 G N 0.983 109.871 108.800 0.148 0.000 2.176 185 G HA2 -0.342 3.619 3.960 0.002 0.000 0.253 185 G HA3 -0.342 3.619 3.960 0.002 0.000 0.253 185 G C 0.320 175.408 174.900 0.313 0.000 0.979 185 G CA 0.024 45.274 45.100 0.250 0.000 0.641 185 G HN 0.609 nan 8.290 nan 0.000 0.530 186 R N 1.362 122.006 120.500 0.240 0.000 2.401 186 R HA 0.434 4.775 4.340 0.002 0.000 0.299 186 R C -2.458 174.028 176.300 0.311 0.000 1.064 186 R CA -1.311 54.929 56.100 0.233 0.000 1.000 186 R CB 0.519 30.894 30.300 0.125 0.000 0.973 186 R HN 0.093 nan 8.270 nan 0.000 0.438 187 P HA 0.074 nan 4.420 nan 0.000 0.281 187 P C -1.228 176.085 177.300 0.022 0.000 1.252 187 P CA 0.122 63.191 63.100 -0.051 0.000 0.778 187 P CB 0.322 31.988 31.700 -0.056 0.000 0.895 188 Y N 1.109 121.263 120.300 -0.245 0.000 2.476 188 Y HA 0.439 4.990 4.550 0.002 0.000 0.261 188 Y C 0.015 175.799 175.900 -0.193 0.000 1.077 188 Y CA -0.358 57.644 58.100 -0.163 0.000 1.240 188 Y CB 0.630 39.033 38.460 -0.094 0.000 1.317 188 Y HN 0.231 nan 8.280 nan 0.000 0.540 189 Q N 1.776 121.166 119.800 -0.684 0.000 2.289 189 Q HA 0.504 4.845 4.340 0.002 0.000 0.270 189 Q C -2.369 173.295 176.000 -0.560 0.000 1.038 189 Q CA -1.124 54.332 55.803 -0.579 0.000 0.812 189 Q CB 2.739 31.052 28.738 -0.708 0.000 1.300 189 Q HN 0.406 nan 8.270 nan 0.000 0.427 190 L N 4.665 125.624 121.223 -0.440 0.000 2.322 190 L HA 0.584 4.925 4.340 0.002 0.000 0.281 190 L C -1.555 175.152 176.870 -0.271 0.000 1.014 190 L CA -0.463 54.105 54.840 -0.454 0.000 0.815 190 L CB 1.431 43.141 42.059 -0.581 0.000 1.247 190 L HN 0.583 nan 8.230 nan 0.000 0.421 191 I N 6.168 126.555 120.570 -0.306 0.000 2.406 191 I HA 0.474 4.646 4.170 0.002 0.000 0.290 191 I C -0.579 175.436 176.117 -0.171 0.000 0.999 191 I CA -0.622 60.496 61.300 -0.302 0.000 1.124 191 I CB 1.716 39.399 38.000 -0.528 0.000 1.289 191 I HN 0.274 nan 8.210 nan 0.000 0.441 192 V N 4.919 124.800 119.914 -0.054 0.000 2.588 192 V HA 0.652 4.773 4.120 0.002 0.000 0.304 192 V C 0.281 176.374 176.094 -0.001 0.000 1.042 192 V CA -0.825 61.433 62.300 -0.070 0.000 0.877 192 V CB 1.928 33.661 31.823 -0.150 0.000 0.996 192 V HN 0.860 nan 8.190 nan 0.000 0.425 193 A N 3.396 126.195 122.820 -0.034 0.000 2.289 193 A HA 0.603 4.924 4.320 0.002 0.000 0.298 193 A C 0.006 177.636 177.584 0.077 0.000 1.208 193 A CA -0.301 51.764 52.037 0.045 0.000 0.845 193 A CB 0.307 19.328 19.000 0.036 0.000 1.125 193 A HN 0.890 nan 8.150 nan 0.000 0.517 194 E N 3.826 124.157 120.200 0.220 0.000 2.070 194 E HA 0.293 4.644 4.350 0.002 0.000 0.261 194 E C 0.909 177.638 176.600 0.214 0.000 0.926 194 E CA -0.428 56.134 56.400 0.271 0.000 0.760 194 E CB 0.552 30.580 29.700 0.548 0.000 1.133 194 E HN 0.814 nan 8.360 nan 0.000 0.420 195 M N 6.414 126.120 119.600 0.177 0.000 2.399 195 M HA -0.114 4.367 4.480 0.002 0.000 0.263 195 M C -0.959 175.372 176.300 0.052 0.000 1.067 195 M CA 2.196 57.561 55.300 0.107 0.000 1.084 195 M CB -0.612 32.027 32.600 0.064 0.000 1.252 195 M HN 0.396 nan 8.290 nan 0.000 0.454 196 P HA -0.140 nan 4.420 nan 0.000 0.219 196 P C 1.077 178.390 177.300 0.022 0.000 1.146 196 P CA 2.338 65.426 63.100 -0.019 0.000 0.808 196 P CB -0.744 30.932 31.700 -0.040 0.000 0.779 197 T N -4.286 110.321 114.554 0.089 0.000 3.118 197 T HA 0.068 4.419 4.350 0.002 0.000 0.260 197 T C 0.875 175.628 174.700 0.089 0.000 1.139 197 T CA 0.022 62.186 62.100 0.108 0.000 1.085 197 T CB -0.705 68.282 68.868 0.198 0.000 0.934 197 T HN -0.060 nan 8.240 nan 0.000 0.518 198 K N 0.434 120.880 120.400 0.078 0.000 3.129 198 K HA -0.122 4.199 4.320 0.002 0.000 0.273 198 K C -0.559 176.096 176.600 0.092 0.000 1.123 198 K CA 0.856 57.190 56.287 0.078 0.000 0.800 198 K CB -1.973 30.557 32.500 0.051 0.000 1.238 198 K HN 0.612 nan 8.250 nan 0.000 0.492 199 K N 0.213 120.659 120.400 0.076 0.000 2.318 199 K HA 0.618 4.940 4.320 0.002 0.000 0.249 199 K C 0.048 176.617 176.600 -0.051 0.000 0.942 199 K CA -0.850 55.399 56.287 -0.065 0.000 0.808 199 K CB 1.702 34.068 32.500 -0.223 0.000 1.189 199 K HN -0.050 nan 8.250 nan 0.000 0.428 200 L N 2.319 123.429 121.223 -0.188 0.000 2.325 200 L HA 0.459 4.800 4.340 0.002 0.000 0.281 200 L C -1.203 175.603 176.870 -0.108 0.000 1.004 200 L CA -0.799 53.998 54.840 -0.072 0.000 0.823 200 L CB 0.812 42.810 42.059 -0.101 0.000 1.236 200 L HN 0.490 nan 8.230 nan 0.000 0.415 201 W N 1.892 123.187 121.300 -0.008 0.000 2.512 201 W HA 0.567 5.228 4.660 0.002 0.000 0.335 201 W C 0.340 176.794 176.519 -0.108 0.000 1.088 201 W CA -0.314 57.017 57.345 -0.024 0.000 1.236 201 W CB 1.895 31.386 29.460 0.050 0.000 1.307 201 W HN 0.440 nan 8.180 nan 0.000 0.567 202 S N 1.263 117.008 115.700 0.075 0.000 2.566 202 S HA 0.785 5.256 4.470 0.002 0.000 0.298 202 S C -1.529 173.002 174.600 -0.115 0.000 1.083 202 S CA -0.808 57.353 58.200 -0.064 0.000 0.978 202 S CB 1.545 64.671 63.200 -0.123 0.000 1.073 202 S HN 0.375 nan 8.310 nan 0.000 0.491 203 Y N -0.373 119.881 120.300 -0.077 0.000 2.545 203 Y HA 0.462 5.013 4.550 0.002 0.000 0.348 203 Y C -0.495 175.337 175.900 -0.112 0.000 1.002 203 Y CA -1.003 57.065 58.100 -0.054 0.000 1.039 203 Y CB 1.547 39.962 38.460 -0.076 0.000 1.271 203 Y HN 0.610 nan 8.280 nan 0.000 0.467 204 D N 2.487 122.962 120.400 0.124 0.000 2.249 204 D HA 0.330 4.972 4.640 0.002 0.000 0.246 204 D C -0.419 175.894 176.300 0.022 0.000 1.114 204 D CA 0.043 54.076 54.000 0.056 0.000 0.854 204 D CB 1.524 42.374 40.800 0.084 0.000 1.132 204 D HN 0.385 nan 8.370 nan 0.000 0.461 205 I N 3.028 123.568 120.570 -0.049 0.000 2.325 205 I HA 0.045 4.217 4.170 0.002 0.000 0.291 205 I C 1.456 177.593 176.117 0.032 0.000 1.019 205 I CA -0.302 60.956 61.300 -0.069 0.000 1.302 205 I CB 0.964 38.845 38.000 -0.198 0.000 1.401 205 I HN 0.007 nan 8.210 nan 0.000 0.485 206 K N 4.496 124.933 120.400 0.062 0.000 2.353 206 K HA 0.397 4.718 4.320 0.002 0.000 0.195 206 K C 0.444 177.092 176.600 0.080 0.000 1.031 206 K CA -0.050 56.278 56.287 0.069 0.000 1.079 206 K CB 1.143 33.681 32.500 0.063 0.000 0.857 206 K HN 0.897 nan 8.250 nan 0.000 0.535 207 G N 1.281 110.148 108.800 0.112 0.000 2.337 207 G HA2 0.094 4.055 3.960 0.002 0.000 0.298 207 G HA3 0.094 4.055 3.960 0.002 0.000 0.298 207 G C -3.201 171.799 174.900 0.167 0.000 1.335 207 G CA -1.082 44.087 45.100 0.116 0.000 0.875 207 G HN -0.295 nan 8.290 nan 0.000 0.579 208 P HA 0.339 nan 4.420 nan 0.000 0.258 208 P C 0.756 178.049 177.300 -0.011 0.000 1.187 208 P CA 1.938 65.063 63.100 0.041 0.000 0.767 208 P CB 0.941 32.620 31.700 -0.034 0.000 0.770 209 A N 2.991 125.750 122.820 -0.102 0.000 2.861 209 A HA -0.269 4.053 4.320 0.002 0.000 0.261 209 A C 0.147 177.783 177.584 0.087 0.000 1.351 209 A CA 1.132 53.093 52.037 -0.127 0.000 0.904 209 A CB -2.367 16.525 19.000 -0.179 0.000 1.076 209 A HN 0.578 nan 8.150 nan 0.000 0.729 210 K N 0.323 120.843 120.400 0.201 0.000 2.521 210 K HA 0.648 4.969 4.320 0.002 0.000 0.248 210 K C -0.175 176.506 176.600 0.136 0.000 0.978 210 K CA -0.087 56.279 56.287 0.132 0.000 0.947 210 K CB 1.077 33.631 32.500 0.090 0.000 1.165 210 K HN 0.705 nan 8.250 nan 0.000 0.445 211 I N -0.301 120.321 120.570 0.085 0.000 2.785 211 I HA 0.588 4.760 4.170 0.002 0.000 0.302 211 I C -0.632 175.554 176.117 0.115 0.000 1.069 211 I CA -0.860 60.461 61.300 0.034 0.000 1.045 211 I CB 2.127 40.011 38.000 -0.194 0.000 1.236 211 I HN 0.580 nan 8.210 nan 0.000 0.429 212 E N 2.470 122.786 120.200 0.194 0.000 2.447 212 E HA 0.347 4.698 4.350 0.002 0.000 0.279 212 E C -0.772 175.948 176.600 0.200 0.000 1.053 212 E CA -1.137 55.381 56.400 0.197 0.000 0.840 212 E CB 0.842 30.610 29.700 0.112 0.000 1.409 212 E HN 0.712 nan 8.360 nan 0.000 0.461 213 N N 0.594 119.369 118.700 0.125 0.000 2.727 213 N HA -0.207 4.535 4.740 0.002 0.000 0.251 213 N C -1.105 174.414 175.510 0.015 0.000 1.040 213 N CA 1.090 54.184 53.050 0.072 0.000 0.712 213 N CB -0.806 37.724 38.487 0.071 0.000 0.912 213 N HN 0.561 nan 8.380 nan 0.000 0.545 214 K N 1.265 121.629 120.400 -0.060 0.000 2.451 214 K HA 0.102 4.423 4.320 0.002 0.000 0.280 214 K C -0.409 176.192 176.600 0.002 0.000 1.020 214 K CA 0.402 56.501 56.287 -0.313 0.000 1.008 214 K CB 0.343 32.594 32.500 -0.416 0.000 0.917 214 K HN 0.298 nan 8.250 nan 0.000 0.478 215 K N 2.151 122.608 120.400 0.095 0.000 2.555 215 K HA 0.224 4.545 4.320 0.002 0.000 0.279 215 K C -1.381 175.214 176.600 -0.008 0.000 0.986 215 K CA -0.987 55.377 56.287 0.129 0.000 0.880 215 K CB 2.038 34.564 32.500 0.044 0.000 1.474 215 K HN 0.229 nan 8.250 nan 0.000 0.433 216 V N 2.096 121.803 119.914 -0.344 0.000 2.439 216 V HA 0.003 4.124 4.120 0.002 0.000 0.271 216 V C 0.261 176.177 176.094 -0.297 0.000 1.040 216 V CA 0.300 62.222 62.300 -0.630 0.000 1.002 216 V CB 0.390 31.790 31.823 -0.706 0.000 1.000 216 V HN 0.825 nan 8.190 nan 0.000 0.477 217 W N 4.991 126.033 121.300 -0.429 0.000 2.588 217 W HA 0.451 5.112 4.660 0.002 0.000 0.277 217 W C 0.950 177.235 176.519 -0.390 0.000 1.221 217 W CA 0.735 57.890 57.345 -0.316 0.000 1.355 217 W CB 0.360 29.677 29.460 -0.237 0.000 1.083 217 W HN 0.634 nan 8.180 nan 0.000 0.581 218 G N -0.501 108.042 108.800 -0.428 0.000 2.690 218 G HA2 0.395 4.356 3.960 0.002 0.000 0.291 218 G HA3 0.395 4.356 3.960 0.002 0.000 0.291 218 G C -2.113 172.445 174.900 -0.570 0.000 1.403 218 G CA -0.753 43.982 45.100 -0.608 0.000 0.864 218 G HN 0.022 nan 8.290 nan 0.000 0.480 219 H N 0.950 120.055 119.070 0.059 0.000 2.539 219 H HA 0.335 4.892 4.556 0.002 0.000 0.332 219 H C -0.292 175.177 175.328 0.234 0.000 1.031 219 H CA -0.538 55.557 56.048 0.080 0.000 1.206 219 H CB 1.975 31.748 29.762 0.019 0.000 1.446 219 H HN 0.175 nan 8.280 nan 0.000 0.496 220 I N 5.362 126.105 120.570 0.289 0.000 2.352 220 I HA 0.144 4.315 4.170 0.002 0.000 0.290 220 I C -1.986 174.245 176.117 0.191 0.000 1.036 220 I CA -2.334 59.135 61.300 0.282 0.000 1.336 220 I CB 0.578 38.715 38.000 0.227 0.000 1.407 220 I HN 0.231 nan 8.210 nan 0.000 0.497 221 P HA 0.300 nan 4.420 nan 0.000 0.269 221 P C 0.147 177.552 177.300 0.175 0.000 1.209 221 P CA 0.406 63.564 63.100 0.097 0.000 0.776 221 P CB 0.577 32.283 31.700 0.011 0.000 0.876 222 G N 1.264 110.147 108.800 0.137 0.000 2.690 222 G HA2 -0.001 3.960 3.960 0.002 0.000 0.686 222 G HA3 -0.001 3.960 3.960 0.002 0.000 0.686 222 G C 0.174 175.118 174.900 0.073 0.000 1.277 222 G CA -0.125 45.112 45.100 0.228 0.000 0.799 222 G HN 0.675 nan 8.290 nan 0.000 0.613 223 T N -2.047 112.553 114.554 0.076 0.000 3.145 223 T HA 0.366 4.717 4.350 0.002 0.000 0.281 223 T C 0.895 175.565 174.700 -0.050 0.000 1.003 223 T CA 0.755 62.836 62.100 -0.032 0.000 0.901 223 T CB -0.256 68.618 68.868 0.009 0.000 1.112 223 T HN 1.408 nan 8.240 nan 0.000 0.535 224 H N 0.714 119.817 119.070 0.055 0.000 2.730 224 H HA 0.350 4.907 4.556 0.002 0.000 0.376 224 H C 0.013 175.401 175.328 0.101 0.000 1.299 224 H CA -0.336 55.756 56.048 0.073 0.000 1.447 224 H CB 0.624 30.434 29.762 0.080 0.000 1.493 224 H HN 0.415 nan 8.280 nan 0.000 0.619 225 E N 0.383 120.695 120.200 0.187 0.000 2.366 225 E HA 0.347 4.698 4.350 0.002 0.000 0.266 225 E C 0.219 177.003 176.600 0.307 0.000 1.015 225 E CA 0.568 57.059 56.400 0.152 0.000 0.906 225 E CB -0.026 29.792 29.700 0.197 0.000 0.979 225 E HN 0.906 nan 8.360 nan 0.000 0.443 226 G N 2.311 111.173 108.800 0.103 0.000 2.255 226 G HA2 0.345 4.306 3.960 0.002 0.000 0.216 226 G HA3 0.345 4.306 3.960 0.002 0.000 0.216 226 G C 0.136 175.070 174.900 0.056 0.000 1.307 226 G CA -0.398 44.824 45.100 0.204 0.000 1.162 226 G HN 1.309 nan 8.290 nan 0.000 0.494 227 G N -1.535 107.404 108.800 0.233 0.000 2.320 227 G HA2 0.584 4.545 3.960 0.002 0.000 0.274 227 G HA3 0.584 4.545 3.960 0.002 0.000 0.274 227 G C 0.153 175.190 174.900 0.228 0.000 1.324 227 G CA 1.026 46.225 45.100 0.166 0.000 0.957 227 G HN 2.447 nan 8.290 nan 0.000 0.481 228 A N -0.002 122.926 122.820 0.179 0.000 2.524 228 A HA 0.521 4.843 4.320 0.002 0.000 0.250 228 A C 0.632 178.306 177.584 0.150 0.000 1.078 228 A CA 1.514 53.655 52.037 0.174 0.000 0.761 228 A CB 0.336 19.418 19.000 0.138 0.000 1.012 228 A HN 0.789 nan 8.150 nan 0.000 0.500 229 D N 1.861 122.360 120.400 0.165 0.000 3.305 229 D HA 0.367 5.009 4.640 0.002 0.000 0.221 229 D C 1.102 177.471 176.300 0.116 0.000 1.187 229 D CA 0.798 54.882 54.000 0.141 0.000 1.276 229 D CB 0.112 41.020 40.800 0.179 0.000 0.924 229 D HN 0.647 nan 8.370 nan 0.000 0.189 230 G N 0.221 109.096 108.800 0.124 0.000 2.539 230 G HA2 0.530 4.491 3.960 0.002 0.000 0.258 230 G HA3 0.530 4.491 3.960 0.002 0.000 0.258 230 G C 0.071 175.027 174.900 0.095 0.000 1.202 230 G CA -0.054 45.111 45.100 0.109 0.000 0.851 230 G HN 0.481 nan 8.290 nan 0.000 0.556 231 M N -0.307 119.334 119.600 0.067 0.000 2.644 231 M HA 0.741 5.223 4.480 0.002 0.000 0.273 231 M C -2.144 174.165 176.300 0.015 0.000 1.253 231 M CA -1.019 54.291 55.300 0.016 0.000 0.852 231 M CB 2.891 35.444 32.600 -0.080 0.000 1.708 231 M HN 0.346 nan 8.290 nan 0.000 0.471 232 D N 0.374 120.758 120.400 -0.026 0.000 2.648 232 D HA 0.518 5.159 4.640 0.002 0.000 0.244 232 D C -1.981 174.313 176.300 -0.010 0.000 1.244 232 D CA -0.187 53.835 54.000 0.037 0.000 0.772 232 D CB 2.222 43.169 40.800 0.246 0.000 1.379 232 D HN 0.519 nan 8.370 nan 0.000 0.428 233 F N 1.297 121.331 119.950 0.141 0.000 2.397 233 F HA 0.256 4.784 4.527 0.002 0.000 0.331 233 F C 1.093 176.919 175.800 0.044 0.000 1.090 233 F CA -0.482 57.584 58.000 0.110 0.000 1.065 233 F CB 0.949 39.981 39.000 0.054 0.000 1.184 233 F HN 0.132 nan 8.300 nan 0.000 0.499 234 D N -0.034 120.546 120.400 0.300 0.000 2.478 234 D HA 0.127 4.769 4.640 0.002 0.000 0.263 234 D C 0.648 176.986 176.300 0.063 0.000 1.153 234 D CA -0.586 53.440 54.000 0.044 0.000 1.038 234 D CB 0.197 41.266 40.800 0.449 0.000 1.120 234 D HN 0.727 nan 8.370 nan 0.000 0.564 235 E N -0.977 119.213 120.200 -0.016 0.000 2.401 235 E HA -0.197 4.154 4.350 0.002 0.000 0.199 235 E C -0.037 176.600 176.600 0.061 0.000 1.023 235 E CA 0.916 57.323 56.400 0.012 0.000 0.859 235 E CB -0.255 29.435 29.700 -0.016 0.000 0.780 235 E HN 0.279 nan 8.360 nan 0.000 0.523 236 D N 0.572 121.042 120.400 0.118 0.000 2.368 236 D HA 0.066 4.707 4.640 0.002 0.000 0.218 236 D C -0.300 176.089 176.300 0.149 0.000 1.112 236 D CA -0.043 54.029 54.000 0.121 0.000 0.834 236 D CB 0.159 41.039 40.800 0.135 0.000 0.953 236 D HN 0.088 nan 8.370 nan 0.000 0.505 237 N N 0.487 119.280 118.700 0.155 0.000 2.776 237 N HA -0.198 4.543 4.740 0.002 0.000 0.250 237 N C -0.800 174.967 175.510 0.428 0.000 1.112 237 N CA 0.400 53.535 53.050 0.141 0.000 0.733 237 N CB -2.025 36.437 38.487 -0.042 0.000 1.097 237 N HN 0.400 nan 8.380 nan 0.000 0.558 238 N N 0.491 119.467 118.700 0.460 0.000 2.514 238 N HA 0.372 5.113 4.740 0.002 0.000 0.277 238 N C -0.137 175.686 175.510 0.522 0.000 1.126 238 N CA -0.471 52.870 53.050 0.484 0.000 0.978 238 N CB 1.015 39.780 38.487 0.464 0.000 1.106 238 N HN 0.121 nan 8.380 nan 0.000 0.461 239 L N 3.459 124.954 121.223 0.454 0.000 2.265 239 L HA 0.415 4.756 4.340 0.002 0.000 0.289 239 L C -1.491 175.506 176.870 0.211 0.000 1.033 239 L CA -0.486 54.434 54.840 0.132 0.000 0.814 239 L CB 0.579 42.619 42.059 -0.031 0.000 1.203 239 L HN 0.405 nan 8.230 nan 0.000 0.423 240 L N 6.318 127.593 121.223 0.086 0.000 2.264 240 L HA 0.561 4.902 4.340 0.002 0.000 0.289 240 L C -0.505 176.416 176.870 0.085 0.000 1.044 240 L CA -0.085 54.791 54.840 0.059 0.000 0.807 240 L CB 1.639 43.654 42.059 -0.074 0.000 1.192 240 L HN 0.310 nan 8.230 nan 0.000 0.425 241 V N 2.525 122.535 119.914 0.160 0.000 2.487 241 V HA 0.683 4.804 4.120 0.002 0.000 0.298 241 V C 0.225 176.417 176.094 0.163 0.000 1.028 241 V CA -1.090 61.312 62.300 0.169 0.000 0.860 241 V CB 1.711 33.690 31.823 0.260 0.000 0.991 241 V HN 0.822 nan 8.190 nan 0.000 0.427 242 A N 3.521 126.432 122.820 0.153 0.000 2.451 242 A HA 0.293 4.614 4.320 0.002 0.000 0.266 242 A C 0.378 178.083 177.584 0.201 0.000 1.119 242 A CA 0.006 52.142 52.037 0.165 0.000 0.786 242 A CB -0.402 18.701 19.000 0.173 0.000 1.061 242 A HN 0.939 nan 8.150 nan 0.000 0.503 243 N N 2.950 121.767 118.700 0.194 0.000 2.801 243 N HA 0.137 4.879 4.740 0.002 0.000 0.235 243 N C -0.617 175.059 175.510 0.278 0.000 1.069 243 N CA -0.551 52.650 53.050 0.251 0.000 0.946 243 N CB 0.188 38.804 38.487 0.215 0.000 1.212 243 N HN 0.763 nan 8.380 nan 0.000 0.509 244 W N 3.710 125.086 121.300 0.126 0.000 2.443 244 W HA 0.103 4.763 4.660 0.001 0.000 0.335 244 W C 1.323 177.935 176.519 0.154 0.000 1.382 244 W CA 1.783 59.187 57.345 0.099 0.000 1.305 244 W CB 0.250 29.754 29.460 0.075 0.000 1.283 244 W HN 0.740 nan 8.180 nan 0.000 0.567 245 G N 2.363 111.088 108.800 -0.125 0.000 2.194 245 G HA2 -0.375 3.586 3.960 0.002 0.000 0.236 245 G HA3 -0.375 3.586 3.960 0.002 0.000 0.236 245 G C 0.994 175.648 174.900 -0.410 0.000 0.987 245 G CA 0.556 45.576 45.100 -0.134 0.000 0.635 245 G HN 1.091 nan 8.290 nan 0.000 0.520 246 S N -0.850 114.590 115.700 -0.433 0.000 2.511 246 S HA 0.473 4.945 4.470 0.002 0.000 0.214 246 S C 1.520 176.033 174.600 -0.146 0.000 0.997 246 S CA 1.262 59.196 58.200 -0.443 0.000 0.908 246 S CB 0.134 63.151 63.200 -0.305 0.000 0.803 246 S HN 1.506 nan 8.310 nan 0.000 0.504 247 S N 0.202 115.762 115.700 -0.233 0.000 3.228 247 S HA -0.153 4.318 4.470 0.002 0.000 0.282 247 S C -0.350 173.904 174.600 -0.577 0.000 1.286 247 S CA 1.285 59.245 58.200 -0.400 0.000 1.066 247 S CB -1.801 61.143 63.200 -0.428 0.000 1.277 247 S HN 0.929 nan 8.310 nan 0.000 0.661 248 H N -1.073 117.845 119.070 -0.254 0.000 2.865 248 H HA 0.738 5.295 4.556 0.002 0.000 0.372 248 H C -0.199 175.057 175.328 -0.120 0.000 1.173 248 H CA -0.594 55.328 56.048 -0.211 0.000 1.147 248 H CB 0.883 30.548 29.762 -0.161 0.000 1.805 248 H HN 0.195 nan 8.280 nan 0.000 0.553 249 I N 2.244 122.827 120.570 0.022 0.000 2.378 249 I HA 0.184 4.355 4.170 0.002 0.000 0.291 249 I C -0.396 175.736 176.117 0.025 0.000 0.992 249 I CA -0.774 60.545 61.300 0.033 0.000 1.154 249 I CB 1.219 39.219 38.000 0.001 0.000 1.315 249 I HN 0.421 nan 8.210 nan 0.000 0.448 250 E N 5.919 126.148 120.200 0.048 0.000 2.313 250 E HA 0.379 4.730 4.350 0.002 0.000 0.272 250 E C -0.795 175.773 176.600 -0.054 0.000 1.038 250 E CA -0.548 55.819 56.400 -0.054 0.000 0.863 250 E CB 2.311 31.975 29.700 -0.060 0.000 1.060 250 E HN 0.182 nan 8.360 nan 0.000 0.402 251 V N 3.758 123.573 119.914 -0.164 0.000 2.350 251 V HA 0.326 4.447 4.120 0.002 0.000 0.285 251 V C -0.608 175.425 176.094 -0.102 0.000 1.014 251 V CA -0.643 61.645 62.300 -0.019 0.000 0.831 251 V CB 0.115 31.994 31.823 0.093 0.000 1.000 251 V HN 0.445 nan 8.190 nan 0.000 0.433 252 F N 2.244 122.288 119.950 0.157 0.000 2.422 252 F HA 0.739 5.267 4.527 0.002 0.000 0.333 252 F C 1.140 177.075 175.800 0.225 0.000 1.095 252 F CA -0.286 57.807 58.000 0.155 0.000 1.038 252 F CB 1.568 40.696 39.000 0.213 0.000 1.156 252 F HN 0.578 nan 8.300 nan 0.000 0.483 253 G N 1.986 110.974 108.800 0.314 0.000 2.616 253 G HA2 0.296 4.257 3.960 0.002 0.000 0.268 253 G HA3 0.296 4.257 3.960 0.002 0.000 0.268 253 G C -2.026 173.094 174.900 0.367 0.000 1.213 253 G CA -1.250 44.015 45.100 0.276 0.000 0.926 253 G HN 0.442 nan 8.290 nan 0.000 0.523 254 P HA -0.056 nan 4.420 nan 0.000 0.220 254 P C 0.812 178.366 177.300 0.424 0.000 1.144 254 P CA 1.093 64.421 63.100 0.380 0.000 0.800 254 P CB 0.297 32.142 31.700 0.242 0.000 0.772 255 D N -1.673 118.862 120.400 0.225 0.000 2.340 255 D HA 0.157 4.798 4.640 0.002 0.000 0.217 255 D C 1.452 177.554 176.300 -0.330 0.000 1.081 255 D CA 0.716 54.768 54.000 0.086 0.000 0.842 255 D CB 0.204 41.025 40.800 0.034 0.000 0.934 255 D HN 0.064 nan 8.370 nan 0.000 0.511 256 G N 0.900 109.306 108.800 -0.657 0.000 2.552 256 G HA2 -0.082 3.879 3.960 0.002 0.000 0.265 256 G HA3 -0.082 3.879 3.960 0.002 0.000 0.265 256 G C 0.744 175.254 174.900 -0.650 0.000 1.234 256 G CA 0.050 44.163 45.100 -1.644 0.000 0.944 256 G HN 0.882 nan 8.290 nan 0.000 0.568 257 G N -2.001 106.422 108.800 -0.629 0.000 2.596 257 G HA2 0.071 4.032 3.960 0.002 0.000 0.258 257 G HA3 0.071 4.032 3.960 0.002 0.000 0.258 257 G C 0.103 175.027 174.900 0.041 0.000 1.207 257 G CA 1.089 46.057 45.100 -0.220 0.000 0.954 257 G HN 1.601 nan 8.290 nan 0.000 0.551 258 Q N 1.578 121.410 119.800 0.053 0.000 2.222 258 Q HA 0.543 4.884 4.340 0.002 0.000 0.252 258 Q C -2.360 173.561 176.000 -0.132 0.000 0.926 258 Q CA -1.617 54.212 55.803 0.043 0.000 0.899 258 Q CB 1.130 29.866 28.738 -0.003 0.000 1.250 258 Q HN 0.347 nan 8.270 nan 0.000 0.441 259 P HA -0.049 nan 4.420 nan 0.000 0.266 259 P C 0.318 177.448 177.300 -0.282 0.000 1.195 259 P CA 0.292 62.978 63.100 -0.691 0.000 0.768 259 P CB 0.494 31.776 31.700 -0.697 0.000 0.838 260 K N 3.090 123.379 120.400 -0.185 0.000 2.361 260 K HA 0.190 4.511 4.320 0.002 0.000 0.196 260 K C 0.581 177.163 176.600 -0.030 0.000 1.039 260 K CA 0.548 56.800 56.287 -0.058 0.000 1.001 260 K CB 0.353 32.864 32.500 0.018 0.000 0.795 260 K HN 0.403 nan 8.250 nan 0.000 0.495 261 M N 0.449 120.022 119.600 -0.044 0.000 2.603 261 M HA 0.374 4.855 4.480 0.002 0.000 0.275 261 M C -1.920 174.364 176.300 -0.026 0.000 1.226 261 M CA -0.719 54.590 55.300 0.015 0.000 0.870 261 M CB 2.157 34.844 32.600 0.145 0.000 1.716 261 M HN -0.060 nan 8.290 nan 0.000 0.482 262 R N 2.606 123.109 120.500 0.005 0.000 2.750 262 R HA 0.719 5.061 4.340 0.002 0.000 0.281 262 R C -1.439 174.920 176.300 0.097 0.000 0.972 262 R CA -0.796 55.308 56.100 0.007 0.000 0.912 262 R CB 2.267 32.516 30.300 -0.086 0.000 1.187 262 R HN 0.653 nan 8.270 nan 0.000 0.464 263 I N 2.566 123.183 120.570 0.078 0.000 2.390 263 I HA 0.290 4.461 4.170 0.002 0.000 0.283 263 I C 0.010 176.040 176.117 -0.145 0.000 1.016 263 I CA -0.940 60.355 61.300 -0.008 0.000 1.151 263 I CB 1.351 39.289 38.000 -0.103 0.000 1.293 263 I HN 0.272 nan 8.210 nan 0.000 0.458 264 R N 5.393 125.758 120.500 -0.225 0.000 2.442 264 R HA 0.291 4.632 4.340 0.002 0.000 0.291 264 R C -1.183 174.656 176.300 -0.768 0.000 1.069 264 R CA 0.167 55.883 56.100 -0.639 0.000 1.022 264 R CB 0.223 30.246 30.300 -0.460 0.000 0.976 264 R HN 0.644 nan 8.270 nan 0.000 0.443 265 C N 6.920 125.561 119.300 -1.099 0.000 2.397 265 C HA 0.500 4.961 4.460 0.002 0.000 0.343 265 C C -1.407 172.600 174.990 -1.639 0.000 1.188 265 C CA -1.256 56.688 59.018 -1.790 0.000 1.992 265 C CB 2.140 28.642 27.740 -2.062 0.000 2.358 265 C HN 0.773 nan 8.230 nan 0.000 0.518 266 P HA 0.124 nan 4.420 nan 0.000 0.255 266 P C -0.727 176.092 177.300 -0.801 0.000 1.427 266 P CA 0.561 63.010 63.100 -1.087 0.000 0.863 266 P CB -0.334 30.815 31.700 -0.919 0.000 1.444 267 F N -3.465 116.078 119.950 -0.679 0.000 2.668 267 F HA 0.514 5.042 4.527 0.002 0.000 0.309 267 F C 1.104 176.640 175.800 -0.442 0.000 1.117 267 F CA -1.461 56.254 58.000 -0.475 0.000 0.951 267 F CB 0.778 39.511 39.000 -0.445 0.000 1.323 267 F HN -0.337 nan 8.300 nan 0.000 0.451 268 E N 0.224 120.340 120.200 -0.139 0.000 2.299 268 E HA 0.103 4.454 4.350 0.002 0.000 0.193 268 E C -0.179 176.215 176.600 -0.343 0.000 0.998 268 E CA 0.587 56.834 56.400 -0.256 0.000 0.851 268 E CB 0.268 29.820 29.700 -0.247 0.000 0.795 268 E HN 0.618 nan 8.360 nan 0.000 0.492 269 K N 2.091 122.284 120.400 -0.345 0.000 2.800 269 K HA 0.265 4.586 4.320 0.002 0.000 0.185 269 K C -2.599 173.764 176.600 -0.395 0.000 1.082 269 K CA -1.793 54.052 56.287 -0.736 0.000 0.978 269 K CB 1.570 33.280 32.500 -1.318 0.000 1.364 269 K HN 0.066 nan 8.250 nan 0.000 0.592 270 P HA -0.043 nan 4.420 nan 0.000 0.268 270 P C 0.231 177.571 177.300 0.067 0.000 1.204 270 P CA 0.198 63.354 63.100 0.093 0.000 0.768 270 P CB 1.687 33.523 31.700 0.226 0.000 0.842 271 S N 1.698 117.400 115.700 0.002 0.000 2.545 271 S HA 0.160 4.631 4.470 0.002 0.000 0.232 271 S C 0.736 175.400 174.600 0.106 0.000 1.070 271 S CA 0.101 58.313 58.200 0.021 0.000 0.923 271 S CB 0.018 62.993 63.200 -0.375 0.000 0.806 271 S HN 0.485 nan 8.310 nan 0.000 0.506 272 N N -0.017 118.759 118.700 0.127 0.000 3.179 272 N HA 0.616 5.357 4.740 0.002 0.000 0.250 272 N C -2.247 173.391 175.510 0.214 0.000 1.507 272 N CA -0.375 52.774 53.050 0.165 0.000 0.883 272 N CB 1.796 40.375 38.487 0.154 0.000 1.435 272 N HN 0.358 nan 8.380 nan 0.000 0.532 273 L N -1.253 120.114 121.223 0.241 0.000 2.720 273 L HA 0.749 5.090 4.340 0.002 0.000 0.261 273 L C -1.249 175.849 176.870 0.381 0.000 1.046 273 L CA -0.629 54.378 54.840 0.279 0.000 0.886 273 L CB 1.804 43.973 42.059 0.184 0.000 1.493 273 L HN 0.687 nan 8.230 nan 0.000 0.407 274 H N -0.586 118.636 119.070 0.253 0.000 3.129 274 H HA 0.668 5.225 4.556 0.002 0.000 0.342 274 H C -1.790 173.778 175.328 0.400 0.000 1.092 274 H CA -0.406 55.861 56.048 0.365 0.000 1.310 274 H CB 1.218 31.237 29.762 0.429 0.000 1.932 274 H HN 0.573 nan 8.280 nan 0.000 0.507 275 F N 2.462 122.473 119.950 0.102 0.000 2.382 275 F HA 0.257 4.785 4.527 0.002 0.000 0.331 275 F C 0.800 176.770 175.800 0.283 0.000 1.121 275 F CA -0.142 57.959 58.000 0.169 0.000 1.183 275 F CB 0.791 39.820 39.000 0.048 0.000 1.207 275 F HN 0.336 nan 8.300 nan 0.000 0.555 276 K N 4.227 124.868 120.400 0.401 0.000 2.258 276 K HA 0.335 4.656 4.320 0.002 0.000 0.284 276 K C -2.638 173.912 176.600 -0.083 0.000 1.051 276 K CA -1.813 54.406 56.287 -0.115 0.000 0.923 276 K CB 0.819 33.290 32.500 -0.049 0.000 1.046 276 K HN 0.166 nan 8.250 nan 0.000 0.474 277 P HA -0.115 nan 4.420 nan 0.000 0.261 277 P C -0.941 176.324 177.300 -0.058 0.000 1.173 277 P CA 0.667 63.720 63.100 -0.079 0.000 0.760 277 P CB 0.451 32.096 31.700 -0.091 0.000 0.783 278 Q N -1.331 118.456 119.800 -0.021 0.000 2.494 278 Q HA -0.170 4.171 4.340 0.002 0.000 0.266 278 Q C 0.262 176.267 176.000 0.008 0.000 1.053 278 Q CA 1.779 57.574 55.803 -0.013 0.000 1.029 278 Q CB -2.713 26.012 28.738 -0.022 0.000 1.423 278 Q HN 0.751 nan 8.270 nan 0.000 0.516 279 T N -4.635 109.946 114.554 0.045 0.000 2.754 279 T HA 0.636 4.987 4.350 0.002 0.000 0.296 279 T C 0.426 175.223 174.700 0.162 0.000 1.205 279 T CA -0.848 61.295 62.100 0.073 0.000 1.009 279 T CB 1.560 70.463 68.868 0.059 0.000 1.368 279 T HN 0.031 nan 8.240 nan 0.000 0.509 280 K N 0.304 120.790 120.400 0.144 0.000 2.372 280 K HA 0.236 4.557 4.320 0.002 0.000 0.200 280 K C -0.051 176.619 176.600 0.117 0.000 1.022 280 K CA -0.178 56.244 56.287 0.225 0.000 1.125 280 K CB 0.400 32.973 32.500 0.121 0.000 0.855 280 K HN 0.548 nan 8.250 nan 0.000 0.524 281 T N 2.066 116.646 114.554 0.044 0.000 2.814 281 T HA 0.270 4.621 4.350 0.002 0.000 0.297 281 T C 0.138 174.683 174.700 -0.258 0.000 0.956 281 T CA 0.060 62.066 62.100 -0.156 0.000 1.123 281 T CB 0.741 69.567 68.868 -0.069 0.000 0.902 281 T HN 0.059 nan 8.240 nan 0.000 0.528 282 I N 3.649 123.812 120.570 -0.677 0.000 2.378 282 I HA 0.390 4.561 4.170 0.002 0.000 0.291 282 I C -0.647 175.223 176.117 -0.413 0.000 0.992 282 I CA -0.799 60.081 61.300 -0.701 0.000 1.154 282 I CB 1.235 38.509 38.000 -1.210 0.000 1.315 282 I HN 0.482 nan 8.210 nan 0.000 0.448 283 F N 5.674 125.603 119.950 -0.035 0.000 2.404 283 F HA 0.493 5.021 4.527 0.002 0.000 0.339 283 F C 0.129 176.080 175.800 0.251 0.000 1.105 283 F CA -0.556 57.519 58.000 0.125 0.000 1.087 283 F CB 1.564 40.615 39.000 0.086 0.000 1.143 283 F HN -0.004 nan 8.300 nan 0.000 0.491 284 V N 1.958 122.152 119.914 0.466 0.000 2.588 284 V HA 0.495 4.616 4.120 0.002 0.000 0.304 284 V C -0.266 176.063 176.094 0.391 0.000 1.042 284 V CA -0.953 61.615 62.300 0.446 0.000 0.877 284 V CB 2.010 34.173 31.823 0.567 0.000 0.996 284 V HN 0.835 nan 8.190 nan 0.000 0.425 285 T N 1.497 116.212 114.554 0.269 0.000 2.902 285 T HA 0.878 5.229 4.350 0.002 0.000 0.283 285 T C -0.645 174.061 174.700 0.010 0.000 1.009 285 T CA -0.707 61.500 62.100 0.179 0.000 1.051 285 T CB 1.931 70.905 68.868 0.176 0.000 0.999 285 T HN 0.884 nan 8.240 nan 0.000 0.474 286 E N -0.384 119.773 120.200 -0.072 0.000 2.392 286 E HA 0.350 4.701 4.350 0.002 0.000 0.279 286 E C -0.807 175.803 176.600 0.017 0.000 0.964 286 E CA -1.033 55.215 56.400 -0.252 0.000 0.777 286 E CB 0.684 29.853 29.700 -0.886 0.000 1.249 286 E HN 0.741 nan 8.360 nan 0.000 0.449 287 H N 0.183 119.236 119.070 -0.029 0.000 2.551 287 H HA 0.142 4.699 4.556 0.002 0.000 0.271 287 H C 0.957 176.275 175.328 -0.015 0.000 0.984 287 H CA 0.278 56.363 56.048 0.061 0.000 1.164 287 H CB 0.770 30.724 29.762 0.319 0.000 1.437 287 H HN 0.731 nan 8.280 nan 0.000 0.550 288 E N 1.573 121.776 120.200 0.004 0.000 2.051 288 E HA -0.110 4.241 4.350 0.002 0.000 0.189 288 E C 0.795 177.421 176.600 0.044 0.000 0.979 288 E CA 1.068 57.463 56.400 -0.009 0.000 0.803 288 E CB 0.263 29.943 29.700 -0.033 0.000 0.761 288 E HN 0.498 nan 8.360 nan 0.000 0.451 289 N N 0.135 118.872 118.700 0.061 0.000 2.184 289 N HA 0.100 4.841 4.740 0.002 0.000 0.206 289 N C -0.827 174.721 175.510 0.064 0.000 1.151 289 N CA -0.030 53.068 53.050 0.080 0.000 0.878 289 N CB 0.739 39.313 38.487 0.144 0.000 1.014 289 N HN 0.032 nan 8.380 nan 0.000 0.512 290 N N 0.623 119.372 118.700 0.082 0.000 2.696 290 N HA -0.179 4.562 4.740 0.002 0.000 0.256 290 N C -1.124 174.421 175.510 0.058 0.000 1.031 290 N CA 0.949 54.053 53.050 0.090 0.000 0.730 290 N CB -1.022 37.497 38.487 0.054 0.000 0.894 290 N HN 0.420 nan 8.380 nan 0.000 0.544 291 A N -1.034 121.822 122.820 0.060 0.000 2.564 291 A HA 0.843 5.164 4.320 0.002 0.000 0.288 291 A C -0.451 177.170 177.584 0.063 0.000 1.164 291 A CA -0.530 51.505 52.037 -0.004 0.000 0.712 291 A CB 1.872 20.786 19.000 -0.142 0.000 1.303 291 A HN 0.037 nan 8.150 nan 0.000 0.418 292 V N -0.325 119.595 119.914 0.011 0.000 2.555 292 V HA 0.640 4.761 4.120 0.002 0.000 0.302 292 V C -1.050 175.123 176.094 0.131 0.000 1.038 292 V CA -0.273 62.150 62.300 0.204 0.000 0.887 292 V CB 1.207 33.200 31.823 0.284 0.000 0.991 292 V HN 0.891 nan 8.190 nan 0.000 0.434 293 W N 2.512 123.934 121.300 0.204 0.000 3.017 293 W HA 0.817 5.478 4.660 0.001 0.000 0.341 293 W C -0.335 176.247 176.519 0.105 0.000 1.180 293 W CA -0.954 56.530 57.345 0.231 0.000 1.097 293 W CB 1.427 31.169 29.460 0.471 0.000 1.468 293 W HN 0.541 nan 8.180 nan 0.000 0.584 294 K N 0.567 121.108 120.400 0.234 0.000 2.532 294 K HA 0.822 5.144 4.320 0.002 0.000 0.265 294 K C -1.498 175.002 176.600 -0.166 0.000 0.948 294 K CA -0.734 55.395 56.287 -0.264 0.000 0.842 294 K CB 2.665 34.622 32.500 -0.905 0.000 1.392 294 K HN 0.516 nan 8.250 nan 0.000 0.436 295 F N -1.416 118.219 119.950 -0.525 0.000 2.711 295 F HA 0.535 5.063 4.527 0.002 0.000 0.313 295 F C -1.466 174.148 175.800 -0.310 0.000 1.141 295 F CA -1.062 56.615 58.000 -0.538 0.000 0.941 295 F CB 1.430 39.774 39.000 -1.094 0.000 1.349 295 F HN 0.346 nan 8.300 nan 0.000 0.464 296 E N 2.126 122.228 120.200 -0.162 0.000 2.174 296 E HA 0.087 4.438 4.350 0.002 0.000 0.282 296 E C -1.230 175.407 176.600 0.061 0.000 0.992 296 E CA -0.289 56.031 56.400 -0.134 0.000 0.803 296 E CB 1.859 31.547 29.700 -0.020 0.000 1.090 296 E HN 0.827 nan 8.360 nan 0.000 0.396 297 W N 2.994 124.152 121.300 -0.236 0.000 2.225 297 W HA 0.066 4.727 4.660 0.002 0.000 0.377 297 W C 0.757 177.314 176.519 0.064 0.000 1.418 297 W CA -0.472 56.860 57.345 -0.020 0.000 1.562 297 W CB 0.912 30.369 29.460 -0.005 0.000 1.297 297 W HN 0.491 nan 8.180 nan 0.000 0.686 298 Q N 0.571 119.828 119.800 -0.906 0.000 2.369 298 Q HA -0.075 4.266 4.340 0.002 0.000 0.206 298 Q C 0.229 175.949 176.000 -0.467 0.000 0.963 298 Q CA 1.032 56.381 55.803 -0.756 0.000 0.894 298 Q CB 0.200 28.323 28.738 -1.026 0.000 0.965 298 Q HN 0.334 nan 8.270 nan 0.000 0.475 299 R N -1.115 119.153 120.500 -0.387 0.000 2.762 299 R HA 0.350 4.691 4.340 0.002 0.000 0.271 299 R C -1.197 175.202 176.300 0.165 0.000 1.038 299 R CA -0.990 55.070 56.100 -0.068 0.000 0.906 299 R CB 0.455 30.710 30.300 -0.075 0.000 1.259 299 R HN -0.232 nan 8.270 nan 0.000 0.457 300 N N -0.570 118.175 118.700 0.074 0.000 2.371 300 N HA 0.241 4.982 4.740 0.002 0.000 0.243 300 N C -0.045 175.316 175.510 -0.248 0.000 1.287 300 N CA 0.697 53.761 53.050 0.024 0.000 0.911 300 N CB 0.575 39.050 38.487 -0.020 0.000 1.142 300 N HN 0.687 nan 8.380 nan 0.000 0.451 301 G N -0.363 108.002 108.800 -0.726 0.000 2.528 301 G HA2 0.301 4.262 3.960 0.002 0.000 0.289 301 G HA3 0.301 4.262 3.960 0.002 0.000 0.289 301 G C -0.190 174.395 174.900 -0.526 0.000 1.192 301 G CA -0.286 43.885 45.100 -1.549 0.000 0.921 301 G HN 0.434 nan 8.290 nan 0.000 0.512 302 K N 0.421 120.627 120.400 -0.324 0.000 2.350 302 K HA 0.160 4.481 4.320 0.002 0.000 0.279 302 K C 0.583 177.199 176.600 0.027 0.000 1.027 302 K CA -0.001 56.267 56.287 -0.032 0.000 0.969 302 K CB 0.401 32.974 32.500 0.122 0.000 0.954 302 K HN 0.348 nan 8.250 nan 0.000 0.474 303 K N 3.309 123.756 120.400 0.078 0.000 2.485 303 K HA -0.027 4.294 4.320 0.002 0.000 0.277 303 K C 0.200 176.945 176.600 0.241 0.000 0.990 303 K CA 0.011 56.352 56.287 0.090 0.000 0.994 303 K CB 0.459 32.953 32.500 -0.011 0.000 0.906 303 K HN 0.537 nan 8.250 nan 0.000 0.488 304 Q N 1.382 121.315 119.800 0.220 0.000 2.256 304 Q HA -0.018 4.323 4.340 0.002 0.000 0.232 304 Q C 0.865 177.070 176.000 0.341 0.000 0.965 304 Q CA -0.010 56.001 55.803 0.348 0.000 0.908 304 Q CB 0.356 29.310 28.738 0.360 0.000 1.209 304 Q HN 0.615 nan 8.270 nan 0.000 0.489 305 Y N 1.390 121.876 120.300 0.310 0.000 2.193 305 Y HA -0.274 4.277 4.550 0.002 0.000 0.285 305 Y C 2.139 178.025 175.900 -0.024 0.000 1.166 305 Y CA 2.144 60.337 58.100 0.155 0.000 1.181 305 Y CB -0.330 38.194 38.460 0.107 0.000 0.976 305 Y HN 0.722 nan 8.280 nan 0.000 0.520 306 c N 0.210 118.738 118.600 -0.120 0.000 2.539 306 c HA 0.142 4.713 4.570 0.002 0.000 0.271 306 c C 1.664 175.651 174.090 -0.172 0.000 1.412 306 c CA 0.533 56.699 56.329 -0.271 0.000 1.729 306 c CB -1.527 40.949 42.510 -0.057 0.000 1.739 306 c HN 0.623 nan 8.230 nan 0.000 0.570 307 E N 1.313 121.440 120.200 -0.122 0.000 2.476 307 E HA 0.053 4.404 4.350 0.002 0.000 0.199 307 E C 0.990 177.473 176.600 -0.196 0.000 1.021 307 E CA 0.394 56.730 56.400 -0.106 0.000 0.907 307 E CB 0.435 30.111 29.700 -0.041 0.000 0.974 307 E HN 0.838 nan 8.360 nan 0.000 0.489 308 T N -0.809 113.562 114.554 -0.306 0.000 2.828 308 T HA 0.336 4.687 4.350 0.002 0.000 0.290 308 T C 0.299 174.803 174.700 -0.328 0.000 1.019 308 T CA -0.562 61.308 62.100 -0.384 0.000 1.031 308 T CB 0.877 69.427 68.868 -0.529 0.000 1.001 308 T HN -0.059 nan 8.240 nan 0.000 0.531 309 L N 2.549 123.588 121.223 -0.307 0.000 2.257 309 L HA 0.363 4.705 4.340 0.002 0.000 0.290 309 L C 1.654 178.327 176.870 -0.329 0.000 1.044 309 L CA -0.880 53.795 54.840 -0.275 0.000 0.810 309 L CB 1.041 42.940 42.059 -0.267 0.000 1.193 309 L HN 0.882 nan 8.230 nan 0.000 0.425 310 K N 1.529 121.653 120.400 -0.459 0.000 2.366 310 K HA -0.014 4.307 4.320 0.002 0.000 0.198 310 K C 0.644 176.886 176.600 -0.598 0.000 1.044 310 K CA 1.196 57.136 56.287 -0.578 0.000 0.973 310 K CB -0.021 32.029 32.500 -0.750 0.000 0.767 310 K HN 0.381 nan 8.250 nan 0.000 0.475 311 F N 1.375 121.268 119.950 -0.095 0.000 2.695 311 F HA 0.331 4.859 4.527 0.002 0.000 0.303 311 F C 1.210 176.890 175.800 -0.200 0.000 1.091 311 F CA 0.015 57.977 58.000 -0.062 0.000 1.300 311 F CB 0.456 39.525 39.000 0.115 0.000 1.071 311 F HN 0.262 nan 8.300 nan 0.000 0.578 312 G N 1.135 109.829 108.800 -0.177 0.000 2.725 312 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 312 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 312 G C -0.547 174.088 174.900 -0.440 0.000 1.357 312 G CA -0.856 44.107 45.100 -0.229 0.000 0.866 312 G HN 0.106 nan 8.290 nan 0.000 0.548 313 I N 1.148 121.527 120.570 -0.318 0.000 2.352 313 I HA 0.380 4.551 4.170 0.002 0.000 0.290 313 I C 0.715 176.670 176.117 -0.270 0.000 1.036 313 I CA -0.511 60.594 61.300 -0.326 0.000 1.336 313 I CB 0.349 38.260 38.000 -0.149 0.000 1.407 313 I HN 0.319 nan 8.210 nan 0.000 0.497 314 F N 0.000 119.962 119.950 0.019 0.000 2.286 314 F HA 0.000 4.528 4.527 0.002 0.000 0.279 314 F CA 0.000 58.007 58.000 0.011 0.000 1.383 314 F CB 0.000 39.002 39.000 0.003 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574