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 3krt_1_D DATA FIRST_RESID 3 DATA SEQUENCE LTVKDILDAI QSPDSTPADI AALPLPESYR AITVHKDETE MFAGLETRDK DATA SEQUENCE DPRKSIHLDD VPVPELGPGE ALVAVMASSV NYNSVHTSIF EPLSTFGFLE DATA SEQUENCE RYGRVSDLAK RHDLPYHVIG SDLAGVVLRT GPGVNAWQAG DEVVAHCLSV DATA SEQUENCE ELESSDGHND TMLDPEQRIW GFETNFGGLA EIALVKSNQL MPKPDHLSWE DATA SEQUENCE EAAAPGLVNS TAYRQLVSRN GAGMKQGDNV LIWGASGGLG SYATQFALAG DATA SEQUENCE GANPICVVSS PQKAEICRAM GAEAIIDRNA EGYRFWKDEN TQDPKEWKRF DATA SEQUENCE GKRIRELTGG EDIDIVFEHP GRETFGASVF VTRKGGTITT CASTSGYMHE DATA SEQUENCE YDNRYLWMSL KRIIGSHFAN YREAWEANRL IAKGRIHPTL SKVYSLEDTG DATA SEQUENCE QAAYDVHRNL HQGKVGVLCL APEEGLGVRD REKRAQHLDA INRFR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.878 176.870 0.014 0.000 1.165 3 L CA 0.000 54.846 54.840 0.010 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 T N -0.214 114.348 114.554 0.014 0.000 2.880 4 T HA 0.491 4.841 4.350 0.000 0.000 0.279 4 T C 1.448 176.158 174.700 0.016 0.000 0.990 4 T CA -0.072 62.039 62.100 0.019 0.000 0.938 4 T CB 1.078 69.956 68.868 0.017 0.000 1.206 4 T HN 0.632 nan 8.240 nan 0.000 0.573 5 V N -1.192 118.736 119.914 0.023 0.000 2.548 5 V HA 0.035 4.155 4.120 0.000 0.000 0.249 5 V C 2.568 178.661 176.094 -0.002 0.000 1.055 5 V CA 1.619 63.926 62.300 0.012 0.000 1.065 5 V CB -1.328 30.511 31.823 0.027 0.000 0.681 5 V HN 0.805 nan 8.190 nan 0.000 0.462 6 K N 1.457 121.860 120.400 0.004 0.000 2.057 6 K HA -0.175 4.145 4.320 0.000 0.000 0.207 6 K C 1.693 178.293 176.600 -0.000 0.000 1.049 6 K CA 2.077 58.365 56.287 0.001 0.000 0.931 6 K CB -0.652 31.851 32.500 0.006 0.000 0.714 6 K HN 0.569 nan 8.250 nan 0.000 0.440 7 D N 0.196 120.597 120.400 0.002 0.000 2.144 7 D HA -0.127 4.513 4.640 0.000 0.000 0.200 7 D C 1.790 178.088 176.300 -0.003 0.000 0.978 7 D CA 0.813 54.814 54.000 0.002 0.000 0.833 7 D CB -0.069 40.733 40.800 0.004 0.000 0.961 7 D HN 0.166 nan 8.370 nan 0.000 0.470 8 I N 0.826 121.391 120.570 -0.009 0.000 2.252 8 I HA -0.166 4.004 4.170 0.000 0.000 0.245 8 I C 2.522 178.625 176.117 -0.024 0.000 1.102 8 I CA 0.597 61.886 61.300 -0.019 0.000 1.385 8 I CB -0.949 37.034 38.000 -0.030 0.000 1.064 8 I HN 0.053 nan 8.210 nan 0.000 0.414 9 L N 0.729 121.936 121.223 -0.026 0.000 2.056 9 L HA -0.217 4.123 4.340 0.000 0.000 0.207 9 L C 1.970 178.834 176.870 -0.010 0.000 1.078 9 L CA 1.816 56.637 54.840 -0.033 0.000 0.749 9 L CB -0.356 41.681 42.059 -0.036 0.000 0.901 9 L HN 0.114 nan 8.230 nan 0.000 0.433 10 D N 0.061 120.460 120.400 -0.001 0.000 2.144 10 D HA -0.160 4.480 4.640 0.000 0.000 0.199 10 D C 2.253 178.560 176.300 0.013 0.000 0.984 10 D CA 1.395 55.401 54.000 0.009 0.000 0.834 10 D CB -0.110 40.695 40.800 0.009 0.000 0.955 10 D HN 0.529 nan 8.370 nan 0.000 0.465 11 A N 0.464 123.288 122.820 0.008 0.000 1.858 11 A HA -0.174 4.146 4.320 0.000 0.000 0.216 11 A C 2.203 179.797 177.584 0.017 0.000 1.190 11 A CA 1.016 53.059 52.037 0.011 0.000 0.617 11 A CB -0.868 18.136 19.000 0.006 0.000 0.827 11 A HN 0.185 nan 8.150 nan 0.000 0.443 12 I N -0.351 120.226 120.570 0.013 0.000 2.091 12 I HA -0.383 3.787 4.170 0.000 0.000 0.240 12 I C 2.374 178.521 176.117 0.049 0.000 1.046 12 I CA 2.006 63.321 61.300 0.025 0.000 1.306 12 I CB -0.432 37.569 38.000 0.003 0.000 1.018 12 I HN 0.440 nan 8.210 nan 0.000 0.404 13 Q N 0.206 120.036 119.800 0.050 0.000 2.491 13 Q HA 0.045 4.386 4.340 0.000 0.000 0.214 13 Q C -0.029 176.002 176.000 0.051 0.000 0.970 13 Q CA 0.092 55.934 55.803 0.066 0.000 0.960 13 Q CB 0.059 28.836 28.738 0.065 0.000 0.996 13 Q HN 0.308 nan 8.270 nan 0.000 0.524 14 S N 0.584 116.309 115.700 0.042 0.000 2.449 14 S HA 0.233 4.703 4.470 0.000 0.000 0.310 14 S C -1.934 172.687 174.600 0.035 0.000 1.096 14 S CA -1.339 56.881 58.200 0.034 0.000 1.095 14 S CB 1.528 64.744 63.200 0.026 0.000 1.007 14 S HN -0.017 nan 8.310 nan 0.000 0.474 15 P HA -0.047 nan 4.420 nan 0.000 0.219 15 P C 0.688 178.004 177.300 0.027 0.000 1.150 15 P CA 0.827 63.947 63.100 0.032 0.000 0.814 15 P CB 0.181 31.898 31.700 0.028 0.000 0.787 16 D N -0.478 119.936 120.400 0.023 0.000 2.269 16 D HA -0.040 4.600 4.640 0.000 0.000 0.208 16 D C 0.269 176.581 176.300 0.020 0.000 0.963 16 D CA 0.728 54.740 54.000 0.020 0.000 0.864 16 D CB -0.258 40.552 40.800 0.017 0.000 0.936 16 D HN 0.215 nan 8.370 nan 0.000 0.505 17 S N 1.503 117.216 115.700 0.022 0.000 2.560 17 S HA 0.059 4.529 4.470 0.000 0.000 0.323 17 S C 0.467 175.082 174.600 0.024 0.000 1.191 17 S CA -0.142 58.071 58.200 0.022 0.000 1.231 17 S CB 0.215 63.428 63.200 0.022 0.000 1.224 17 S HN -0.058 nan 8.310 nan 0.000 0.545 18 T N 5.018 119.585 114.554 0.021 0.000 2.855 18 T HA 0.096 4.446 4.350 0.000 0.000 0.322 18 T C -1.134 173.581 174.700 0.025 0.000 1.088 18 T CA -0.922 61.192 62.100 0.022 0.000 1.104 18 T CB 0.314 69.193 68.868 0.018 0.000 0.996 18 T HN 0.303 nan 8.240 nan 0.000 0.549 19 P HA -0.056 nan 4.420 nan 0.000 0.215 19 P C 1.258 178.573 177.300 0.025 0.000 1.157 19 P CA 1.061 64.181 63.100 0.032 0.000 0.868 19 P CB -0.030 31.692 31.700 0.038 0.000 0.788 20 A N -0.758 122.074 122.820 0.021 0.000 2.070 20 A HA -0.202 4.118 4.320 0.000 0.000 0.220 20 A C 1.852 179.444 177.584 0.013 0.000 1.159 20 A CA 1.994 54.041 52.037 0.016 0.000 0.656 20 A CB -1.230 17.778 19.000 0.014 0.000 0.800 20 A HN 0.094 nan 8.150 nan 0.000 0.453 21 D N -0.495 119.913 120.400 0.014 0.000 2.201 21 D HA 0.060 4.700 4.640 0.000 0.000 0.209 21 D C 1.765 178.071 176.300 0.010 0.000 0.961 21 D CA 0.574 54.581 54.000 0.011 0.000 0.861 21 D CB -0.158 40.650 40.800 0.012 0.000 0.997 21 D HN 0.448 nan 8.370 nan 0.000 0.486 22 I N 0.788 121.366 120.570 0.012 0.000 2.361 22 I HA -0.209 3.961 4.170 0.000 0.000 0.251 22 I C 2.116 178.234 176.117 0.003 0.000 1.133 22 I CA 0.870 62.175 61.300 0.008 0.000 1.413 22 I CB -0.082 37.926 38.000 0.014 0.000 1.073 22 I HN -0.055 nan 8.210 nan 0.000 0.424 23 A N 0.360 123.184 122.820 0.006 0.000 2.119 23 A HA 0.163 4.483 4.320 0.000 0.000 0.216 23 A C 2.410 179.994 177.584 0.001 0.000 1.152 23 A CA 1.122 53.160 52.037 0.002 0.000 0.708 23 A CB -0.398 18.607 19.000 0.008 0.000 0.805 23 A HN 0.391 nan 8.150 nan 0.000 0.460 24 A N -0.683 122.138 122.820 0.003 0.000 2.067 24 A HA 0.314 4.635 4.320 0.000 0.000 0.217 24 A C 0.649 178.233 177.584 0.000 0.000 1.156 24 A CA 0.151 52.190 52.037 0.002 0.000 0.683 24 A CB -0.329 18.673 19.000 0.005 0.000 0.808 24 A HN 0.327 nan 8.150 nan 0.000 0.455 25 L N 1.503 122.726 121.223 -0.001 0.000 2.534 25 L HA 0.193 4.533 4.340 0.000 0.000 0.271 25 L C -2.231 174.635 176.870 -0.006 0.000 1.178 25 L CA -1.455 53.383 54.840 -0.003 0.000 0.907 25 L CB -0.237 41.819 42.059 -0.006 0.000 1.164 25 L HN 0.078 nan 8.230 nan 0.000 0.482 26 P HA 0.137 nan 4.420 nan 0.000 0.271 26 P C -0.701 176.597 177.300 -0.004 0.000 1.216 26 P CA -0.541 62.558 63.100 -0.003 0.000 0.776 26 P CB 0.399 32.100 31.700 0.001 0.000 0.881 27 L N 4.986 126.205 121.223 -0.006 0.000 2.540 27 L HA 0.152 4.492 4.340 0.000 0.000 0.276 27 L C -1.494 175.383 176.870 0.012 0.000 1.212 27 L CA -1.136 53.701 54.840 -0.005 0.000 0.893 27 L CB -1.120 40.934 42.059 -0.010 0.000 1.138 27 L HN 0.332 nan 8.230 nan 0.000 0.491 28 P HA 0.017 nan 4.420 nan 0.000 0.268 28 P C 0.405 177.737 177.300 0.053 0.000 1.208 28 P CA -0.240 62.883 63.100 0.038 0.000 0.777 28 P CB 0.791 32.524 31.700 0.054 0.000 0.875 29 E N 0.400 120.625 120.200 0.042 0.000 2.055 29 E HA -0.167 4.183 4.350 0.000 0.000 0.209 29 E C 0.892 177.531 176.600 0.065 0.000 1.036 29 E CA 1.777 58.202 56.400 0.041 0.000 0.849 29 E CB -0.089 29.626 29.700 0.025 0.000 0.767 29 E HN 0.676 nan 8.360 nan 0.000 0.461 30 S N -1.456 114.286 115.700 0.069 0.000 2.704 30 S HA 0.533 5.003 4.470 0.000 0.000 0.296 30 S C -0.987 173.713 174.600 0.166 0.000 1.138 30 S CA -0.998 57.247 58.200 0.076 0.000 0.875 30 S CB 1.467 64.657 63.200 -0.016 0.000 1.151 30 S HN 0.295 nan 8.310 nan 0.000 0.500 31 Y N -1.106 119.202 120.300 0.013 0.000 2.588 31 Y HA 0.736 5.286 4.550 0.000 0.000 0.343 31 Y C -0.565 175.345 175.900 0.017 0.000 1.065 31 Y CA -1.427 56.681 58.100 0.014 0.000 1.038 31 Y CB 0.976 39.449 38.460 0.022 0.000 1.297 31 Y HN 0.720 nan 8.280 nan 0.000 0.467 32 R N 1.682 122.229 120.500 0.077 0.000 2.441 32 R HA 0.766 5.107 4.340 0.000 0.000 0.284 32 R C -1.017 175.291 176.300 0.013 0.000 1.070 32 R CA -0.295 55.798 56.100 -0.012 0.000 1.047 32 R CB 1.134 31.455 30.300 0.036 0.000 1.016 32 R HN 0.881 nan 8.270 nan 0.000 0.477 33 A N 3.545 126.327 122.820 -0.063 0.000 2.517 33 A HA 0.392 4.712 4.320 0.000 0.000 0.297 33 A C -0.884 176.713 177.584 0.022 0.000 1.050 33 A CA -0.799 51.239 52.037 0.002 0.000 0.694 33 A CB 1.215 20.149 19.000 -0.111 0.000 1.277 33 A HN 0.475 nan 8.150 nan 0.000 0.400 34 I N 2.407 123.006 120.570 0.048 0.000 2.416 34 I HA 0.419 4.590 4.170 0.000 0.000 0.288 34 I C 0.238 176.382 176.117 0.046 0.000 1.051 34 I CA 0.656 61.971 61.300 0.025 0.000 1.375 34 I CB 0.492 38.488 38.000 -0.007 0.000 1.407 34 I HN 0.654 nan 8.210 nan 0.000 0.516 35 T N 5.421 120.022 114.554 0.079 0.000 2.903 35 T HA 0.618 4.968 4.350 0.000 0.000 0.299 35 T C -0.429 174.396 174.700 0.209 0.000 1.093 35 T CA -0.474 61.739 62.100 0.188 0.000 1.002 35 T CB 2.719 71.767 68.868 0.300 0.000 1.127 35 T HN 0.191 nan 8.240 nan 0.000 0.488 36 V N 1.682 121.805 119.914 0.349 0.000 2.715 36 V HA 0.457 4.577 4.120 0.000 0.000 0.310 36 V C -0.709 175.899 176.094 0.857 0.000 1.054 36 V CA -0.830 61.755 62.300 0.474 0.000 0.928 36 V CB 1.749 33.786 31.823 0.356 0.000 1.007 36 V HN 0.875 nan 8.190 nan 0.000 0.437 37 H N 2.482 121.916 119.070 0.606 0.000 2.469 37 H HA 0.306 4.862 4.556 0.000 0.000 0.342 37 H C 0.546 175.925 175.328 0.084 0.000 1.115 37 H CA -0.717 55.536 56.048 0.341 0.000 1.204 37 H CB 2.304 32.164 29.762 0.163 0.000 1.492 37 H HN 0.596 nan 8.280 nan 0.000 0.499 38 K N 2.017 122.180 120.400 -0.395 0.000 2.097 38 K HA -0.177 4.143 4.320 0.000 0.000 0.206 38 K C 0.662 177.036 176.600 -0.376 0.000 1.049 38 K CA 1.439 57.184 56.287 -0.902 0.000 0.933 38 K CB 0.074 31.865 32.500 -1.181 0.000 0.717 38 K HN 0.576 nan 8.250 nan 0.000 0.442 39 D N 0.918 121.195 120.400 -0.205 0.000 2.292 39 D HA -0.168 4.472 4.640 0.000 0.000 0.205 39 D C 0.750 176.976 176.300 -0.122 0.000 0.994 39 D CA 1.280 55.207 54.000 -0.123 0.000 0.897 39 D CB 0.136 40.912 40.800 -0.041 0.000 0.907 39 D HN 0.411 nan 8.370 nan 0.000 0.467 40 E N -1.672 118.449 120.200 -0.132 0.000 2.583 40 E HA 0.032 4.382 4.350 0.000 0.000 0.213 40 E C 1.558 177.826 176.600 -0.552 0.000 0.989 40 E CA 0.140 56.443 56.400 -0.163 0.000 0.991 40 E CB 0.590 30.342 29.700 0.087 0.000 1.040 40 E HN 0.274 nan 8.360 nan 0.000 0.481 41 T N -0.330 113.744 114.554 -0.801 0.000 2.833 41 T HA -0.229 4.121 4.350 0.000 0.000 0.269 41 T C 1.735 176.046 174.700 -0.648 0.000 1.054 41 T CA 1.496 62.784 62.100 -1.355 0.000 1.135 41 T CB -0.319 68.170 68.868 -0.632 0.000 0.869 41 T HN 0.294 nan 8.240 nan 0.000 0.466 42 E N 2.346 122.335 120.200 -0.350 0.000 2.219 42 E HA -0.245 4.105 4.350 0.000 0.000 0.198 42 E C 2.257 178.776 176.600 -0.135 0.000 0.998 42 E CA 1.445 57.744 56.400 -0.170 0.000 0.818 42 E CB -0.939 28.679 29.700 -0.136 0.000 0.741 42 E HN 0.822 nan 8.360 nan 0.000 0.477 43 M N -0.566 118.889 119.600 -0.242 0.000 2.446 43 M HA -0.013 4.467 4.480 0.000 0.000 0.263 43 M C 0.512 176.590 176.300 -0.369 0.000 1.066 43 M CA 1.375 56.474 55.300 -0.334 0.000 1.087 43 M CB -0.024 32.304 32.600 -0.454 0.000 1.406 43 M HN 0.031 nan 8.290 nan 0.000 0.459 44 F N 0.999 121.025 119.950 0.125 0.000 2.661 44 F HA 0.542 5.069 4.527 0.000 0.000 0.306 44 F C 1.222 177.077 175.800 0.091 0.000 1.094 44 F CA -0.907 57.166 58.000 0.122 0.000 1.254 44 F CB -0.459 38.642 39.000 0.169 0.000 1.040 44 F HN 0.101 nan 8.300 nan 0.000 0.562 45 A N 0.343 123.278 122.820 0.192 0.000 2.584 45 A HA 0.371 4.691 4.320 0.000 0.000 0.239 45 A C 1.592 179.245 177.584 0.115 0.000 1.043 45 A CA 1.276 53.390 52.037 0.128 0.000 0.756 45 A CB -0.704 18.335 19.000 0.065 0.000 0.963 45 A HN 1.039 nan 8.150 nan 0.000 0.511 46 G N 1.185 110.046 108.800 0.102 0.000 2.308 46 G HA2 -0.192 3.768 3.960 0.000 0.000 0.221 46 G HA3 -0.192 3.768 3.960 0.000 0.000 0.221 46 G C 0.230 175.184 174.900 0.089 0.000 1.032 46 G CA 0.129 45.278 45.100 0.083 0.000 0.623 46 G HN 0.848 nan 8.290 nan 0.000 0.506 47 L N 1.330 122.626 121.223 0.122 0.000 2.439 47 L HA 0.497 4.837 4.340 0.000 0.000 0.261 47 L C 0.792 177.713 176.870 0.086 0.000 1.153 47 L CA -0.718 54.189 54.840 0.113 0.000 0.808 47 L CB 0.732 42.885 42.059 0.156 0.000 1.126 47 L HN 0.202 nan 8.230 nan 0.000 0.460 48 E N 0.316 120.554 120.200 0.064 0.000 2.373 48 E HA 0.029 4.379 4.350 0.000 0.000 0.267 48 E C 0.705 177.333 176.600 0.048 0.000 1.032 48 E CA -0.211 56.217 56.400 0.047 0.000 0.889 48 E CB 1.116 30.835 29.700 0.032 0.000 0.984 48 E HN 0.595 nan 8.360 nan 0.000 0.425 49 T N 3.446 118.029 114.554 0.048 0.000 2.649 49 T HA -0.247 4.103 4.350 0.000 0.000 0.268 49 T C 1.619 176.388 174.700 0.114 0.000 1.036 49 T CA 1.367 63.509 62.100 0.069 0.000 1.157 49 T CB -0.125 68.789 68.868 0.077 0.000 0.861 49 T HN 0.438 nan 8.240 nan 0.000 0.445 50 R N 2.153 122.684 120.500 0.051 0.000 2.133 50 R HA -0.102 4.239 4.340 0.000 0.000 0.247 50 R C 1.312 177.679 176.300 0.112 0.000 1.151 50 R CA 1.404 57.517 56.100 0.022 0.000 0.971 50 R CB -1.030 29.256 30.300 -0.024 0.000 0.866 50 R HN 0.484 nan 8.270 nan 0.000 0.447 51 D N 0.659 121.110 120.400 0.086 0.000 2.369 51 D HA 0.068 4.708 4.640 0.000 0.000 0.211 51 D C -0.198 176.120 176.300 0.031 0.000 1.077 51 D CA 0.052 54.101 54.000 0.081 0.000 0.842 51 D CB 0.383 41.227 40.800 0.074 0.000 0.947 51 D HN 0.242 nan 8.370 nan 0.000 0.509 52 K N 1.575 121.910 120.400 -0.108 0.000 2.322 52 K HA 0.099 4.419 4.320 0.000 0.000 0.283 52 K C -0.169 176.107 176.600 -0.541 0.000 1.042 52 K CA -0.118 55.838 56.287 -0.552 0.000 0.958 52 K CB 1.069 33.034 32.500 -0.893 0.000 0.984 52 K HN -0.187 nan 8.250 nan 0.000 0.473 53 D N 4.632 124.813 120.400 -0.366 0.000 2.464 53 D HA 0.191 4.832 4.640 0.000 0.000 0.243 53 D C -2.017 174.284 176.300 0.002 0.000 1.104 53 D CA -2.554 51.433 54.000 -0.022 0.000 0.883 53 D CB 1.554 42.434 40.800 0.132 0.000 1.050 53 D HN 0.119 nan 8.370 nan 0.000 0.524 54 P HA -0.113 nan 4.420 nan 0.000 0.220 54 P C 1.161 178.445 177.300 -0.027 0.000 1.144 54 P CA 0.869 63.919 63.100 -0.084 0.000 0.800 54 P CB 0.264 31.883 31.700 -0.136 0.000 0.772 55 R N -0.303 120.186 120.500 -0.018 0.000 2.193 55 R HA -0.078 4.263 4.340 0.000 0.000 0.229 55 R C 1.902 178.163 176.300 -0.065 0.000 1.110 55 R CA 1.112 57.168 56.100 -0.074 0.000 0.988 55 R CB -0.294 29.927 30.300 -0.132 0.000 0.871 55 R HN 0.283 nan 8.270 nan 0.000 0.458 56 K N -0.386 120.027 120.400 0.023 0.000 2.365 56 K HA 0.008 4.328 4.320 0.000 0.000 0.197 56 K C 1.687 178.254 176.600 -0.056 0.000 1.042 56 K CA 1.190 57.486 56.287 0.016 0.000 0.987 56 K CB 0.475 33.045 32.500 0.117 0.000 0.779 56 K HN 0.133 nan 8.250 nan 0.000 0.484 57 S N -0.389 115.300 115.700 -0.019 0.000 2.526 57 S HA 0.186 4.656 4.470 0.000 0.000 0.220 57 S C 0.508 174.943 174.600 -0.275 0.000 1.017 57 S CA -0.457 57.702 58.200 -0.070 0.000 0.930 57 S CB 0.286 63.579 63.200 0.155 0.000 0.856 57 S HN -0.095 nan 8.310 nan 0.000 0.497 58 I N 4.306 124.703 120.570 -0.287 0.000 2.416 58 I HA 0.379 4.549 4.170 0.000 0.000 0.288 58 I C 0.150 176.009 176.117 -0.430 0.000 1.051 58 I CA -0.567 60.575 61.300 -0.264 0.000 1.375 58 I CB -0.159 37.745 38.000 -0.161 0.000 1.407 58 I HN 0.317 nan 8.210 nan 0.000 0.516 59 H N 5.848 124.844 119.070 -0.123 0.000 2.529 59 H HA 0.391 4.947 4.556 0.000 0.000 0.348 59 H C -0.693 174.596 175.328 -0.065 0.000 1.152 59 H CA -0.891 55.077 56.048 -0.132 0.000 1.202 59 H CB 2.841 32.436 29.762 -0.279 0.000 1.562 59 H HN 0.319 nan 8.280 nan 0.000 0.515 60 L N 3.714 124.982 121.223 0.076 0.000 2.283 60 L HA 0.293 4.634 4.340 0.000 0.000 0.281 60 L C -0.730 176.156 176.870 0.026 0.000 1.033 60 L CA -0.320 54.541 54.840 0.035 0.000 0.848 60 L CB 0.187 42.255 42.059 0.015 0.000 1.226 60 L HN 0.452 nan 8.230 nan 0.000 0.429 61 D N 2.635 123.032 120.400 -0.005 0.000 2.272 61 D HA 0.376 5.016 4.640 0.000 0.000 0.247 61 D C -0.992 175.221 176.300 -0.145 0.000 0.990 61 D CA -0.308 53.652 54.000 -0.067 0.000 0.931 61 D CB 1.593 42.335 40.800 -0.097 0.000 1.195 61 D HN 0.433 nan 8.370 nan 0.000 0.477 62 D N 0.584 120.891 120.400 -0.155 0.000 2.274 62 D HA 0.351 4.991 4.640 0.000 0.000 0.239 62 D C -0.262 175.882 176.300 -0.260 0.000 1.104 62 D CA -0.214 53.680 54.000 -0.177 0.000 0.840 62 D CB 1.695 42.435 40.800 -0.099 0.000 1.100 62 D HN -0.077 nan 8.370 nan 0.000 0.477 63 V N 3.709 123.397 119.914 -0.377 0.000 2.962 63 V HA 0.443 4.563 4.120 0.000 0.000 0.313 63 V C -2.261 173.705 176.094 -0.213 0.000 1.099 63 V CA -1.773 60.290 62.300 -0.395 0.000 0.971 63 V CB 2.747 34.242 31.823 -0.546 0.000 1.028 63 V HN 0.408 nan 8.190 nan 0.000 0.430 64 P HA 0.289 nan 4.420 nan 0.000 0.278 64 P C -0.809 176.656 177.300 0.274 0.000 1.258 64 P CA -0.268 62.907 63.100 0.125 0.000 0.811 64 P CB 0.954 32.724 31.700 0.117 0.000 1.063 65 V N 2.831 122.883 119.914 0.231 0.000 2.488 65 V HA 0.173 4.294 4.120 0.000 0.000 0.277 65 V C -1.389 174.698 176.094 -0.012 0.000 1.046 65 V CA -1.229 61.160 62.300 0.149 0.000 0.986 65 V CB -0.148 31.699 31.823 0.041 0.000 0.989 65 V HN 0.619 nan 8.190 nan 0.000 0.475 66 P HA 0.157 nan 4.420 nan 0.000 0.272 66 P C -0.145 177.008 177.300 -0.245 0.000 1.230 66 P CA -0.437 62.433 63.100 -0.383 0.000 0.788 66 P CB 0.842 31.828 31.700 -1.190 0.000 0.949 67 E N 0.120 120.218 120.200 -0.169 0.000 2.413 67 E HA 0.108 4.458 4.350 0.000 0.000 0.263 67 E C -0.577 175.951 176.600 -0.121 0.000 1.015 67 E CA -0.482 55.855 56.400 -0.106 0.000 0.916 67 E CB 0.295 29.959 29.700 -0.060 0.000 0.947 67 E HN 0.241 nan 8.360 nan 0.000 0.440 68 L N 4.186 125.359 121.223 -0.083 0.000 2.264 68 L HA 0.478 4.818 4.340 0.000 0.000 0.289 68 L C 0.037 176.888 176.870 -0.032 0.000 1.044 68 L CA 0.147 54.947 54.840 -0.068 0.000 0.807 68 L CB 1.131 43.153 42.059 -0.061 0.000 1.192 68 L HN 0.513 nan 8.230 nan 0.000 0.425 69 G N 4.341 113.131 108.800 -0.016 0.000 2.613 69 G HA2 0.604 4.564 3.960 0.000 0.000 0.303 69 G HA3 0.604 4.564 3.960 0.000 0.000 0.303 69 G C -2.854 172.054 174.900 0.013 0.000 1.312 69 G CA -1.604 43.501 45.100 0.008 0.000 1.036 69 G HN 0.511 nan 8.290 nan 0.000 0.513 70 P HA 0.205 nan 4.420 nan 0.000 0.266 70 P C 0.889 178.206 177.300 0.029 0.000 1.195 70 P CA 1.458 64.574 63.100 0.026 0.000 0.768 70 P CB 0.942 32.660 31.700 0.031 0.000 0.838 71 G N 1.035 109.853 108.800 0.030 0.000 2.184 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 71 G C -0.033 174.870 174.900 0.006 0.000 0.975 71 G CA 0.030 45.147 45.100 0.028 0.000 0.642 71 G HN 0.580 nan 8.290 nan 0.000 0.536 72 E N -0.374 119.824 120.200 -0.003 0.000 2.249 72 E HA 0.785 5.135 4.350 0.000 0.000 0.263 72 E C 0.022 176.592 176.600 -0.051 0.000 0.950 72 E CA -0.342 56.036 56.400 -0.037 0.000 0.827 72 E CB 2.018 31.703 29.700 -0.024 0.000 1.220 72 E HN 0.832 nan 8.360 nan 0.000 0.411 73 A N 1.413 124.174 122.820 -0.098 0.000 2.539 73 A HA 0.609 4.930 4.320 0.000 0.000 0.296 73 A C -1.431 176.077 177.584 -0.126 0.000 1.073 73 A CA -0.684 51.292 52.037 -0.101 0.000 0.700 73 A CB 0.888 19.819 19.000 -0.115 0.000 1.296 73 A HN 0.475 nan 8.150 nan 0.000 0.405 74 L N 1.468 122.623 121.223 -0.112 0.000 2.295 74 L HA 0.619 4.959 4.340 0.000 0.000 0.285 74 L C -0.754 176.036 176.870 -0.133 0.000 1.035 74 L CA -0.754 54.007 54.840 -0.132 0.000 0.806 74 L CB 1.668 43.647 42.059 -0.132 0.000 1.214 74 L HN 0.435 nan 8.230 nan 0.000 0.426 75 V N 2.460 122.285 119.914 -0.148 0.000 2.540 75 V HA 0.546 4.666 4.120 0.000 0.000 0.302 75 V C 0.199 176.203 176.094 -0.148 0.000 1.035 75 V CA -0.798 61.416 62.300 -0.143 0.000 0.873 75 V CB 1.815 33.541 31.823 -0.161 0.000 0.992 75 V HN 0.829 nan 8.190 nan 0.000 0.428 76 A N 4.690 127.422 122.820 -0.147 0.000 2.347 76 A HA 0.592 4.912 4.320 0.000 0.000 0.287 76 A C -0.252 177.218 177.584 -0.191 0.000 1.199 76 A CA -0.201 51.738 52.037 -0.163 0.000 0.851 76 A CB 0.207 19.115 19.000 -0.153 0.000 1.118 76 A HN 0.717 nan 8.150 nan 0.000 0.525 77 V N 5.675 125.495 119.914 -0.158 0.000 2.348 77 V HA 0.075 4.195 4.120 0.000 0.000 0.270 77 V C 1.007 176.978 176.094 -0.204 0.000 1.037 77 V CA -0.340 61.879 62.300 -0.135 0.000 0.872 77 V CB 0.965 32.772 31.823 -0.026 0.000 1.002 77 V HN 0.995 nan 8.190 nan 0.000 0.464 78 M N 3.136 122.518 119.600 -0.362 0.000 2.288 78 M HA 0.270 4.750 4.480 0.000 0.000 0.266 78 M C 0.723 176.906 176.300 -0.196 0.000 1.072 78 M CA 0.922 55.924 55.300 -0.498 0.000 1.132 78 M CB -0.256 31.539 32.600 -1.342 0.000 1.386 78 M HN 0.732 nan 8.290 nan 0.000 0.432 79 A N -1.344 121.441 122.820 -0.057 0.000 2.610 79 A HA 0.664 4.984 4.320 0.000 0.000 0.291 79 A C -0.597 177.026 177.584 0.066 0.000 1.086 79 A CA -0.448 51.615 52.037 0.043 0.000 0.677 79 A CB 1.595 20.668 19.000 0.121 0.000 1.278 79 A HN 0.126 nan 8.150 nan 0.000 0.414 80 S N -0.956 114.783 115.700 0.066 0.000 2.998 80 S HA 0.917 5.387 4.470 0.000 0.000 0.321 80 S C -0.488 174.142 174.600 0.050 0.000 1.171 80 S CA 0.419 58.660 58.200 0.068 0.000 0.882 80 S CB 1.287 64.522 63.200 0.058 0.000 1.301 80 S HN 2.436 nan 8.310 nan 0.000 0.629 81 S N -0.120 115.597 115.700 0.028 0.000 2.638 81 S HA 0.722 5.192 4.470 0.000 0.000 0.274 81 S C -1.617 172.969 174.600 -0.024 0.000 1.157 81 S CA -0.602 57.603 58.200 0.009 0.000 0.826 81 S CB 1.018 64.222 63.200 0.006 0.000 1.139 81 S HN 0.700 nan 8.310 nan 0.000 0.474 82 V N 3.126 123.018 119.914 -0.037 0.000 2.407 82 V HA 0.504 4.625 4.120 0.000 0.000 0.278 82 V C -0.066 175.954 176.094 -0.124 0.000 1.037 82 V CA -0.678 61.576 62.300 -0.076 0.000 0.900 82 V CB 0.715 32.497 31.823 -0.069 0.000 0.983 82 V HN 0.831 nan 8.190 nan 0.000 0.459 83 N N 2.337 120.959 118.700 -0.131 0.000 2.432 83 N HA 0.383 5.123 4.740 0.000 0.000 0.292 83 N C 0.594 176.007 175.510 -0.161 0.000 1.193 83 N CA -0.607 52.344 53.050 -0.164 0.000 0.878 83 N CB 1.822 40.265 38.487 -0.073 0.000 1.252 83 N HN 0.571 nan 8.380 nan 0.000 0.520 84 Y N 0.790 121.037 120.300 -0.089 0.000 2.256 84 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 84 Y C 2.264 178.054 175.900 -0.182 0.000 1.155 84 Y CA 1.146 59.140 58.100 -0.176 0.000 1.203 84 Y CB 0.024 38.416 38.460 -0.113 0.000 0.980 84 Y HN 0.597 nan 8.280 nan 0.000 0.530 85 N N -0.258 118.481 118.700 0.064 0.000 2.188 85 N HA -0.150 4.590 4.740 0.000 0.000 0.184 85 N C 1.418 176.932 175.510 0.008 0.000 1.018 85 N CA 1.745 54.764 53.050 -0.051 0.000 0.858 85 N CB -1.039 37.216 38.487 -0.387 0.000 0.989 85 N HN 0.157 nan 8.380 nan 0.000 0.426 86 S N 0.366 116.043 115.700 -0.038 0.000 2.383 86 S HA -0.007 4.463 4.470 0.000 0.000 0.227 86 S C 2.166 176.722 174.600 -0.074 0.000 1.026 86 S CA 0.938 59.100 58.200 -0.063 0.000 0.981 86 S CB -0.455 62.679 63.200 -0.110 0.000 0.818 86 S HN 0.201 nan 8.310 nan 0.000 0.472 87 V N 2.320 122.177 119.914 -0.093 0.000 2.307 87 V HA -0.183 3.937 4.120 0.000 0.000 0.245 87 V C 2.365 178.393 176.094 -0.108 0.000 1.045 87 V CA 1.664 63.889 62.300 -0.125 0.000 1.024 87 V CB -0.884 30.873 31.823 -0.110 0.000 0.651 87 V HN 0.507 nan 8.190 nan 0.000 0.449 88 H N 0.999 120.084 119.070 0.026 0.000 2.321 88 H HA -0.178 4.378 4.556 0.000 0.000 0.295 88 H C 2.635 177.980 175.328 0.028 0.000 1.102 88 H CA 2.459 58.533 56.048 0.043 0.000 1.266 88 H CB -0.856 28.954 29.762 0.079 0.000 1.363 88 H HN 0.655 nan 8.280 nan 0.000 0.492 89 T N -1.068 113.590 114.554 0.174 0.000 2.777 89 T HA -0.160 4.191 4.350 0.000 0.000 0.266 89 T C 2.410 176.985 174.700 -0.208 0.000 1.040 89 T CA 1.835 63.981 62.100 0.077 0.000 1.141 89 T CB -0.587 68.315 68.868 0.055 0.000 0.868 89 T HN 0.421 nan 8.240 nan 0.000 0.444 90 S N 2.673 118.225 115.700 -0.246 0.000 2.419 90 S HA -0.045 4.425 4.470 0.000 0.000 0.233 90 S C 1.983 176.252 174.600 -0.553 0.000 1.016 90 S CA 0.965 58.937 58.200 -0.380 0.000 0.974 90 S CB -1.040 62.020 63.200 -0.233 0.000 0.786 90 S HN 0.876 nan 8.310 nan 0.000 0.492 91 I N -3.691 116.639 120.570 -0.401 0.000 3.928 91 I HA 0.464 4.634 4.170 0.000 0.000 0.335 91 I C -0.351 175.770 176.117 0.007 0.000 1.325 91 I CA -0.680 60.435 61.300 -0.308 0.000 1.107 91 I CB -0.753 37.007 38.000 -0.400 0.000 1.014 91 I HN 0.083 nan 8.210 nan 0.000 0.400 92 F N 0.705 120.787 119.950 0.221 0.000 3.074 92 F HA -0.217 4.310 4.527 0.000 0.000 0.287 92 F C 0.289 176.200 175.800 0.185 0.000 0.932 92 F CA 0.530 58.663 58.000 0.222 0.000 0.995 92 F CB -2.249 36.906 39.000 0.259 0.000 0.966 92 F HN 0.427 nan 8.300 nan 0.000 0.721 93 E N 0.104 120.465 120.200 0.268 0.000 2.238 93 E HA 0.286 4.637 4.350 0.000 0.000 0.267 93 E C -1.675 175.013 176.600 0.146 0.000 0.887 93 E CA -1.955 54.569 56.400 0.206 0.000 0.769 93 E CB 1.893 31.703 29.700 0.184 0.000 1.187 93 E HN -0.168 nan 8.360 nan 0.000 0.416 94 P HA -0.006 nan 4.420 nan 0.000 0.220 94 P C -0.172 177.211 177.300 0.137 0.000 1.152 94 P CA 0.918 64.080 63.100 0.103 0.000 0.812 94 P CB 0.431 32.171 31.700 0.067 0.000 0.792 95 L N -2.418 118.894 121.223 0.148 0.000 2.183 95 L HA 0.457 4.797 4.340 0.000 0.000 0.253 95 L C 0.521 177.526 176.870 0.225 0.000 1.048 95 L CA -1.203 53.739 54.840 0.170 0.000 0.890 95 L CB 1.062 43.196 42.059 0.124 0.000 1.476 95 L HN -0.273 nan 8.230 nan 0.000 0.455 96 S N -1.917 113.936 115.700 0.255 0.000 2.632 96 S HA 0.153 4.623 4.470 0.000 0.000 0.267 96 S C 0.904 175.598 174.600 0.157 0.000 1.276 96 S CA 0.117 58.520 58.200 0.339 0.000 0.998 96 S CB 1.210 64.700 63.200 0.484 0.000 0.953 96 S HN 0.767 nan 8.310 nan 0.000 0.547 97 T N -1.008 113.570 114.554 0.040 0.000 3.035 97 T HA 0.041 4.391 4.350 0.000 0.000 0.268 97 T C 1.194 175.750 174.700 -0.239 0.000 1.109 97 T CA 0.552 62.517 62.100 -0.225 0.000 1.119 97 T CB -0.792 67.916 68.868 -0.267 0.000 0.900 97 T HN 0.562 nan 8.240 nan 0.000 0.503 98 F N 2.311 122.273 119.950 0.019 0.000 2.186 98 F HA 0.167 4.694 4.527 0.000 0.000 0.299 98 F C 2.817 178.607 175.800 -0.017 0.000 1.090 98 F CA 0.749 58.733 58.000 -0.028 0.000 1.307 98 F CB -0.933 38.066 39.000 -0.001 0.000 1.019 98 F HN 0.297 nan 8.300 nan 0.000 0.489 99 G N -0.002 108.903 108.800 0.176 0.000 2.529 99 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 99 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 99 G C 1.616 176.565 174.900 0.082 0.000 1.177 99 G CA 1.105 46.270 45.100 0.109 0.000 0.773 99 G HN 0.379 nan 8.290 nan 0.000 0.573 100 F N 1.124 121.040 119.950 -0.057 0.000 2.146 100 F HA 0.053 4.580 4.527 0.000 0.000 0.298 100 F C 2.586 178.352 175.800 -0.057 0.000 1.096 100 F CA 1.088 59.045 58.000 -0.071 0.000 1.275 100 F CB -0.144 38.761 39.000 -0.158 0.000 1.008 100 F HN 0.043 nan 8.300 nan 0.000 0.480 101 L N 0.146 121.419 121.223 0.084 0.000 1.990 101 L HA -0.277 4.064 4.340 0.000 0.000 0.213 101 L C 2.424 179.289 176.870 -0.009 0.000 1.072 101 L CA 1.921 56.761 54.840 -0.000 0.000 0.755 101 L CB -1.010 40.972 42.059 -0.128 0.000 0.889 101 L HN 0.215 nan 8.230 nan 0.000 0.432 102 E N -0.038 120.162 120.200 0.001 0.000 2.021 102 E HA -0.268 4.082 4.350 0.000 0.000 0.200 102 E C 2.377 178.934 176.600 -0.071 0.000 1.015 102 E CA 1.582 57.973 56.400 -0.016 0.000 0.824 102 E CB -0.145 29.556 29.700 0.001 0.000 0.762 102 E HN 0.396 nan 8.360 nan 0.000 0.454 103 R N -0.437 119.991 120.500 -0.120 0.000 2.081 103 R HA -0.156 4.184 4.340 0.000 0.000 0.235 103 R C 2.373 178.532 176.300 -0.234 0.000 1.131 103 R CA 1.329 57.330 56.100 -0.164 0.000 0.960 103 R CB -0.383 29.819 30.300 -0.164 0.000 0.856 103 R HN 0.289 nan 8.270 nan 0.000 0.436 104 Y N 0.861 120.866 120.300 -0.492 0.000 2.293 104 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 104 Y C 2.216 177.990 175.900 -0.209 0.000 1.137 104 Y CA 1.321 59.144 58.100 -0.462 0.000 1.202 104 Y CB -0.420 37.584 38.460 -0.760 0.000 0.990 104 Y HN 0.073 nan 8.280 nan 0.000 0.537 105 G N 0.131 108.896 108.800 -0.057 0.000 2.485 105 G HA2 -0.292 3.669 3.960 0.000 0.000 0.221 105 G HA3 -0.292 3.669 3.960 0.000 0.000 0.221 105 G C 1.680 176.519 174.900 -0.101 0.000 1.115 105 G CA 0.761 45.851 45.100 -0.017 0.000 0.751 105 G HN 0.381 nan 8.290 nan 0.000 0.567 106 R N -0.407 120.000 120.500 -0.156 0.000 2.293 106 R HA 0.045 4.385 4.340 0.000 0.000 0.219 106 R C 2.360 178.552 176.300 -0.181 0.000 1.091 106 R CA 0.492 56.505 56.100 -0.145 0.000 1.004 106 R CB -0.120 30.100 30.300 -0.133 0.000 0.865 106 R HN 0.343 nan 8.270 nan 0.000 0.469 107 V N -0.092 119.643 119.914 -0.297 0.000 2.488 107 V HA -0.091 4.029 4.120 0.000 0.000 0.246 107 V C 0.910 176.896 176.094 -0.179 0.000 1.046 107 V CA 1.504 63.615 62.300 -0.316 0.000 1.053 107 V CB -0.036 31.416 31.823 -0.620 0.000 0.679 107 V HN 0.426 nan 8.190 nan 0.000 0.458 108 S N -2.327 113.295 115.700 -0.130 0.000 2.615 108 S HA 0.326 4.796 4.470 0.000 0.000 0.269 108 S C -0.155 174.439 174.600 -0.011 0.000 1.161 108 S CA -0.492 57.678 58.200 -0.050 0.000 0.817 108 S CB 1.513 64.702 63.200 -0.020 0.000 1.131 108 S HN 0.035 nan 8.310 nan 0.000 0.467 109 D N 0.451 120.854 120.400 0.005 0.000 2.178 109 D HA -0.003 4.637 4.640 0.000 0.000 0.201 109 D C 1.698 178.027 176.300 0.048 0.000 0.980 109 D CA 0.944 54.956 54.000 0.019 0.000 0.842 109 D CB -0.124 40.684 40.800 0.013 0.000 0.948 109 D HN 0.320 nan 8.370 nan 0.000 0.472 110 L N 0.399 121.663 121.223 0.067 0.000 2.109 110 L HA 0.036 4.377 4.340 0.000 0.000 0.207 110 L C 2.345 179.344 176.870 0.215 0.000 1.086 110 L CA 1.106 56.014 54.840 0.113 0.000 0.760 110 L CB -1.482 40.647 42.059 0.117 0.000 0.910 110 L HN -0.023 nan 8.230 nan 0.000 0.437 111 A N -0.829 122.122 122.820 0.219 0.000 1.972 111 A HA -0.219 4.101 4.320 0.000 0.000 0.219 111 A C 2.424 180.199 177.584 0.319 0.000 1.169 111 A CA 1.452 53.696 52.037 0.344 0.000 0.635 111 A CB -0.407 18.668 19.000 0.125 0.000 0.810 111 A HN 0.325 nan 8.150 nan 0.000 0.446 112 K N -0.306 120.185 120.400 0.152 0.000 2.211 112 K HA -0.102 4.219 4.320 0.000 0.000 0.203 112 K C 2.089 178.747 176.600 0.096 0.000 1.050 112 K CA 0.845 57.189 56.287 0.095 0.000 0.945 112 K CB -0.143 32.381 32.500 0.039 0.000 0.732 112 K HN 0.467 nan 8.250 nan 0.000 0.451 113 R N -0.327 120.226 120.500 0.087 0.000 2.174 113 R HA -0.176 4.165 4.340 0.000 0.000 0.253 113 R C 1.886 178.215 176.300 0.049 0.000 1.165 113 R CA 1.525 57.652 56.100 0.045 0.000 0.984 113 R CB -0.401 29.877 30.300 -0.036 0.000 0.873 113 R HN 0.441 nan 8.270 nan 0.000 0.456 114 H N -0.724 118.439 119.070 0.154 0.000 2.535 114 H HA -0.001 4.555 4.556 0.000 0.000 0.273 114 H C 0.203 175.447 175.328 -0.139 0.000 0.983 114 H CA 0.355 56.366 56.048 -0.062 0.000 1.238 114 H CB -0.013 29.723 29.762 -0.042 0.000 1.412 114 H HN 0.106 nan 8.280 nan 0.000 0.562 115 D N 1.424 121.851 120.400 0.046 0.000 2.470 115 D HA 0.201 4.841 4.640 0.000 0.000 0.226 115 D C -0.458 175.815 176.300 -0.045 0.000 1.196 115 D CA 0.056 54.060 54.000 0.007 0.000 0.979 115 D CB -0.525 40.288 40.800 0.022 0.000 1.059 115 D HN 0.131 nan 8.370 nan 0.000 0.515 116 L N 3.698 124.860 121.223 -0.101 0.000 2.350 116 L HA 0.474 4.815 4.340 0.000 0.000 0.260 116 L C -1.474 175.296 176.870 -0.167 0.000 1.015 116 L CA -2.013 52.684 54.840 -0.238 0.000 0.821 116 L CB 2.633 44.341 42.059 -0.586 0.000 1.370 116 L HN 0.075 nan 8.230 nan 0.000 0.416 117 P HA -0.051 nan 4.420 nan 0.000 0.237 117 P C -0.860 176.423 177.300 -0.029 0.000 1.178 117 P CA 0.996 63.995 63.100 -0.169 0.000 0.766 117 P CB -0.107 31.532 31.700 -0.103 0.000 0.876 118 Y N -2.436 117.982 120.300 0.196 0.000 2.602 118 Y HA 0.678 5.228 4.550 0.000 0.000 0.342 118 Y C -0.635 175.565 175.900 0.500 0.000 1.029 118 Y CA -1.870 56.472 58.100 0.403 0.000 1.080 118 Y CB 0.886 39.456 38.460 0.184 0.000 1.284 118 Y HN -0.192 nan 8.280 nan 0.000 0.485 119 H N 1.171 120.507 119.070 0.444 0.000 2.860 119 H HA 0.564 5.120 4.556 0.000 0.000 0.312 119 H C -1.618 173.776 175.328 0.109 0.000 0.995 119 H CA -0.986 55.076 56.048 0.024 0.000 1.311 119 H CB 1.390 30.930 29.762 -0.371 0.000 1.478 119 H HN 0.730 nan 8.280 nan 0.000 0.508 120 V N 7.055 127.145 119.914 0.294 0.000 2.446 120 V HA 0.004 4.124 4.120 0.000 0.000 0.276 120 V C 0.623 176.671 176.094 -0.076 0.000 1.030 120 V CA 0.247 62.647 62.300 0.166 0.000 1.033 120 V CB -0.060 31.943 31.823 0.299 0.000 0.993 120 V HN 0.564 nan 8.190 nan 0.000 0.477 121 I N 3.591 124.041 120.570 -0.200 0.000 2.934 121 I HA 0.857 5.027 4.170 0.000 0.000 0.315 121 I C 0.623 176.573 176.117 -0.277 0.000 0.997 121 I CA 0.664 61.745 61.300 -0.365 0.000 1.184 121 I CB 1.690 39.485 38.000 -0.342 0.000 1.400 121 I HN 0.860 nan 8.210 nan 0.000 0.549 122 G N 2.235 110.827 108.800 -0.347 0.000 3.101 122 G HA2 0.002 3.962 3.960 0.000 0.000 0.672 122 G HA3 0.002 3.962 3.960 0.000 0.000 0.672 122 G C -0.472 174.031 174.900 -0.663 0.000 1.331 122 G CA -0.352 44.537 45.100 -0.352 0.000 0.925 122 G HN 0.517 nan 8.290 nan 0.000 0.596 123 S N 1.199 116.631 115.700 -0.446 0.000 2.749 123 S HA 0.361 4.831 4.470 0.000 0.000 0.246 123 S C -0.052 174.577 174.600 0.047 0.000 1.023 123 S CA -0.242 57.697 58.200 -0.434 0.000 1.012 123 S CB 0.472 63.562 63.200 -0.184 0.000 0.942 123 S HN 0.640 nan 8.310 nan 0.000 0.531 124 D N 1.564 122.029 120.400 0.109 0.000 2.547 124 D HA 0.735 5.375 4.640 0.000 0.000 0.231 124 D C -0.850 175.658 176.300 0.347 0.000 1.099 124 D CA -0.407 53.761 54.000 0.280 0.000 0.901 124 D CB 2.417 43.287 40.800 0.117 0.000 1.478 124 D HN 0.175 nan 8.370 nan 0.000 0.471 125 L N -1.807 119.573 121.223 0.261 0.000 2.710 125 L HA 0.932 5.272 4.340 0.000 0.000 0.260 125 L C -1.898 175.023 176.870 0.085 0.000 0.993 125 L CA -0.967 53.975 54.840 0.169 0.000 0.877 125 L CB 1.601 43.782 42.059 0.204 0.000 1.461 125 L HN 0.385 nan 8.230 nan 0.000 0.413 126 A N -0.133 122.745 122.820 0.096 0.000 2.455 126 A HA 1.061 5.381 4.320 0.000 0.000 0.300 126 A C -0.186 177.455 177.584 0.094 0.000 1.040 126 A CA 0.204 52.334 52.037 0.155 0.000 0.697 126 A CB 1.322 20.485 19.000 0.271 0.000 1.265 126 A HN 2.007 nan 8.150 nan 0.000 0.407 127 G N -0.647 108.201 108.800 0.078 0.000 2.348 127 G HA2 0.567 4.527 3.960 0.000 0.000 0.296 127 G HA3 0.567 4.527 3.960 0.000 0.000 0.296 127 G C -1.826 173.035 174.900 -0.066 0.000 1.258 127 G CA 0.118 45.096 45.100 -0.203 0.000 0.868 127 G HN 1.357 nan 8.290 nan 0.000 0.488 128 V N 0.443 120.275 119.914 -0.137 0.000 2.540 128 V HA 0.530 4.650 4.120 0.000 0.000 0.302 128 V C 0.366 176.428 176.094 -0.053 0.000 1.035 128 V CA -0.774 61.507 62.300 -0.033 0.000 0.873 128 V CB 1.544 33.347 31.823 -0.033 0.000 0.992 128 V HN 0.699 nan 8.190 nan 0.000 0.428 129 V N 5.539 125.443 119.914 -0.017 0.000 2.599 129 V HA 0.059 4.179 4.120 0.000 0.000 0.300 129 V C 1.038 177.119 176.094 -0.022 0.000 1.034 129 V CA 0.568 62.850 62.300 -0.031 0.000 1.115 129 V CB 0.849 32.684 31.823 0.020 0.000 0.934 129 V HN 0.805 nan 8.190 nan 0.000 0.485 130 L N 3.523 124.716 121.223 -0.049 0.000 2.269 130 L HA 0.360 4.700 4.340 0.000 0.000 0.200 130 L C 1.097 177.950 176.870 -0.029 0.000 1.069 130 L CA 0.537 55.350 54.840 -0.046 0.000 0.804 130 L CB 0.476 42.489 42.059 -0.077 0.000 0.987 130 L HN 0.653 nan 8.230 nan 0.000 0.468 131 R N -0.886 119.593 120.500 -0.034 0.000 2.643 131 R HA 0.307 4.647 4.340 0.000 0.000 0.269 131 R C -1.196 175.095 176.300 -0.015 0.000 1.037 131 R CA -0.326 55.762 56.100 -0.020 0.000 0.894 131 R CB 1.780 32.061 30.300 -0.031 0.000 1.238 131 R HN 0.044 nan 8.270 nan 0.000 0.459 132 T N -0.094 114.465 114.554 0.008 0.000 2.856 132 T HA 0.717 5.067 4.350 0.000 0.000 0.283 132 T C 0.413 175.121 174.700 0.013 0.000 1.008 132 T CA -0.600 61.513 62.100 0.020 0.000 0.997 132 T CB 1.864 70.770 68.868 0.064 0.000 0.992 132 T HN 0.588 nan 8.240 nan 0.000 0.454 133 G N 1.743 110.548 108.800 0.008 0.000 2.563 133 G HA2 0.581 4.541 3.960 0.000 0.000 0.283 133 G HA3 0.581 4.541 3.960 0.000 0.000 0.283 133 G C -2.642 172.269 174.900 0.019 0.000 1.309 133 G CA -1.819 43.285 45.100 0.007 0.000 1.022 133 G HN 0.635 nan 8.290 nan 0.000 0.501 134 P HA 0.187 nan 4.420 nan 0.000 0.261 134 P C 0.765 178.081 177.300 0.028 0.000 1.183 134 P CA 1.611 64.723 63.100 0.020 0.000 0.761 134 P CB 0.768 32.479 31.700 0.017 0.000 0.785 135 G N 1.613 110.431 108.800 0.029 0.000 2.143 135 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 135 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 135 G C -0.004 174.925 174.900 0.047 0.000 0.991 135 G CA -0.264 44.856 45.100 0.034 0.000 0.689 135 G HN 0.515 nan 8.290 nan 0.000 0.522 136 V N 1.334 121.282 119.914 0.056 0.000 2.364 136 V HA 0.389 4.509 4.120 0.000 0.000 0.272 136 V C 0.776 176.915 176.094 0.075 0.000 1.036 136 V CA -0.246 62.106 62.300 0.087 0.000 0.880 136 V CB 1.435 33.321 31.823 0.106 0.000 0.991 136 V HN 0.342 nan 8.190 nan 0.000 0.460 137 N N 3.699 122.436 118.700 0.061 0.000 2.382 137 N HA 0.108 4.848 4.740 0.000 0.000 0.200 137 N C 1.575 177.063 175.510 -0.036 0.000 1.122 137 N CA 0.807 53.866 53.050 0.015 0.000 0.870 137 N CB 0.842 39.328 38.487 -0.002 0.000 1.176 137 N HN 0.649 nan 8.380 nan 0.000 0.474 138 A N -0.166 122.609 122.820 -0.075 0.000 2.169 138 A HA 0.154 4.474 4.320 0.000 0.000 0.212 138 A C -0.159 177.045 177.584 -0.634 0.000 1.153 138 A CA 0.289 52.119 52.037 -0.346 0.000 0.756 138 A CB -0.123 18.649 19.000 -0.380 0.000 0.813 138 A HN 0.252 nan 8.150 nan 0.000 0.471 139 W N -0.529 120.802 121.300 0.051 0.000 2.936 139 W HA 0.573 5.233 4.660 0.000 0.000 0.338 139 W C -0.291 176.245 176.519 0.027 0.000 1.121 139 W CA -0.609 56.765 57.345 0.048 0.000 1.209 139 W CB 1.093 30.581 29.460 0.047 0.000 1.420 139 W HN 0.249 nan 8.180 nan 0.000 0.516 140 Q N 1.160 121.125 119.800 0.276 0.000 2.462 140 Q HA 0.790 5.130 4.340 0.000 0.000 0.285 140 Q C -0.766 175.315 176.000 0.136 0.000 1.035 140 Q CA -1.253 54.642 55.803 0.154 0.000 0.799 140 Q CB 1.791 30.584 28.738 0.093 0.000 1.452 140 Q HN 0.551 nan 8.270 nan 0.000 0.404 141 A N 0.215 123.085 122.820 0.084 0.000 2.565 141 A HA 0.408 4.729 4.320 0.000 0.000 0.237 141 A C 1.311 178.937 177.584 0.070 0.000 1.053 141 A CA 1.404 53.477 52.037 0.060 0.000 0.755 141 A CB -0.989 18.031 19.000 0.034 0.000 0.980 141 A HN 1.744 nan 8.150 nan 0.000 0.506 142 G N 1.704 110.544 108.800 0.066 0.000 2.217 142 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 142 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 142 G C -0.019 174.952 174.900 0.117 0.000 0.990 142 G CA 0.308 45.457 45.100 0.080 0.000 0.627 142 G HN 0.853 nan 8.290 nan 0.000 0.522 143 D N 1.681 122.171 120.400 0.149 0.000 2.389 143 D HA 0.406 5.046 4.640 0.000 0.000 0.247 143 D C 0.545 176.959 176.300 0.189 0.000 1.128 143 D CA 0.332 54.459 54.000 0.212 0.000 0.884 143 D CB 0.669 41.689 40.800 0.367 0.000 1.194 143 D HN 0.507 nan 8.370 nan 0.000 0.441 144 E N 1.097 121.420 120.200 0.205 0.000 2.089 144 E HA 0.343 4.693 4.350 0.000 0.000 0.284 144 E C -0.290 176.407 176.600 0.161 0.000 1.023 144 E CA -0.628 55.906 56.400 0.223 0.000 0.819 144 E CB 1.177 31.005 29.700 0.213 0.000 1.076 144 E HN 0.228 nan 8.360 nan 0.000 0.396 145 V N 0.331 120.310 119.914 0.109 0.000 3.001 145 V HA 0.747 4.867 4.120 0.000 0.000 0.314 145 V C -0.039 176.036 176.094 -0.031 0.000 1.099 145 V CA -0.997 61.274 62.300 -0.048 0.000 0.989 145 V CB 1.571 33.237 31.823 -0.262 0.000 1.040 145 V HN 0.365 nan 8.190 nan 0.000 0.434 146 V N -0.736 119.119 119.914 -0.099 0.000 3.046 146 V HA 1.071 5.191 4.120 0.000 0.000 0.316 146 V C 0.135 176.131 176.094 -0.163 0.000 1.104 146 V CA -0.404 61.848 62.300 -0.080 0.000 1.006 146 V CB 1.411 33.206 31.823 -0.047 0.000 1.058 146 V HN 1.913 nan 8.190 nan 0.000 0.440 147 A N 1.005 123.732 122.820 -0.155 0.000 2.365 147 A HA 0.857 5.177 4.320 0.000 0.000 0.318 147 A C -0.486 177.034 177.584 -0.106 0.000 1.091 147 A CA -0.536 51.337 52.037 -0.273 0.000 0.763 147 A CB 0.753 19.416 19.000 -0.563 0.000 1.248 147 A HN 1.620 nan 8.150 nan 0.000 0.442 148 H N -1.293 117.719 119.070 -0.096 0.000 2.509 148 H HA 0.438 4.995 4.556 0.000 0.000 0.359 148 H C 0.765 176.078 175.328 -0.024 0.000 1.253 148 H CA -0.221 55.822 56.048 -0.008 0.000 1.373 148 H CB 0.803 30.596 29.762 0.051 0.000 1.555 148 H HN 0.672 nan 8.280 nan 0.000 0.586 149 C N 1.465 120.869 119.300 0.174 0.000 2.780 149 C HA 0.407 4.867 4.460 0.000 0.000 0.287 149 C C 0.385 175.390 174.990 0.024 0.000 1.288 149 C CA -0.844 58.285 59.018 0.186 0.000 1.713 149 C CB -1.807 26.059 27.740 0.209 0.000 1.955 149 C HN 0.651 nan 8.230 nan 0.000 0.613 150 L N 2.175 123.474 121.223 0.127 0.000 2.281 150 L HA 0.501 4.841 4.340 0.000 0.000 0.285 150 L C 0.078 176.934 176.870 -0.023 0.000 1.074 150 L CA 0.380 55.248 54.840 0.047 0.000 0.817 150 L CB 1.044 43.202 42.059 0.166 0.000 1.168 150 L HN 0.243 nan 8.230 nan 0.000 0.434 151 S N 5.000 120.665 115.700 -0.058 0.000 2.448 151 S HA 0.704 5.174 4.470 0.000 0.000 0.320 151 S C -0.798 173.783 174.600 -0.031 0.000 1.071 151 S CA -0.598 57.566 58.200 -0.060 0.000 1.113 151 S CB 0.288 63.459 63.200 -0.049 0.000 0.972 151 S HN 0.581 nan 8.310 nan 0.000 0.465 152 V N 3.105 123.014 119.914 -0.009 0.000 2.735 152 V HA 0.692 4.812 4.120 0.000 0.000 0.310 152 V C 0.470 176.586 176.094 0.037 0.000 1.061 152 V CA -0.756 61.557 62.300 0.022 0.000 0.913 152 V CB 1.865 33.705 31.823 0.030 0.000 1.005 152 V HN 0.628 nan 8.190 nan 0.000 0.428 153 E N 2.243 122.485 120.200 0.070 0.000 2.140 153 E HA 0.219 4.569 4.350 0.000 0.000 0.191 153 E C 1.231 177.886 176.600 0.092 0.000 0.973 153 E CA 0.832 57.285 56.400 0.089 0.000 0.829 153 E CB -0.063 29.711 29.700 0.125 0.000 0.781 153 E HN 0.797 nan 8.360 nan 0.000 0.466 154 L N 0.656 121.940 121.223 0.103 0.000 4.040 154 L HA -0.274 4.066 4.340 0.000 0.000 0.410 154 L C 1.287 178.324 176.870 0.279 0.000 1.187 154 L CA 0.555 55.489 54.840 0.155 0.000 0.956 154 L CB -1.446 40.625 42.059 0.020 0.000 2.022 154 L HN 0.163 nan 8.230 nan 0.000 0.897 155 E N 0.087 120.392 120.200 0.175 0.000 2.140 155 E HA -0.005 4.345 4.350 0.000 0.000 0.191 155 E C 1.267 177.925 176.600 0.096 0.000 0.973 155 E CA 0.666 57.141 56.400 0.126 0.000 0.829 155 E CB 0.367 30.119 29.700 0.086 0.000 0.781 155 E HN 0.412 nan 8.360 nan 0.000 0.466 156 S N -0.180 115.587 115.700 0.112 0.000 2.579 156 S HA -0.005 4.465 4.470 0.000 0.000 0.275 156 S C 1.211 175.864 174.600 0.087 0.000 1.345 156 S CA 0.239 58.488 58.200 0.082 0.000 1.031 156 S CB 1.274 64.530 63.200 0.093 0.000 0.892 156 S HN 0.278 nan 8.310 nan 0.000 0.529 157 S N 2.415 118.114 115.700 -0.002 0.000 2.489 157 S HA -0.047 4.423 4.470 0.000 0.000 0.228 157 S C 1.056 175.723 174.600 0.112 0.000 0.995 157 S CA 0.689 58.850 58.200 -0.064 0.000 0.934 157 S CB -0.435 62.708 63.200 -0.094 0.000 0.771 157 S HN 0.772 nan 8.310 nan 0.000 0.522 158 D N 2.668 123.139 120.400 0.118 0.000 2.158 158 D HA -0.043 4.597 4.640 0.000 0.000 0.197 158 D C 1.860 178.246 176.300 0.143 0.000 0.995 158 D CA 1.570 55.636 54.000 0.111 0.000 0.846 158 D CB -0.810 40.044 40.800 0.090 0.000 0.941 158 D HN 0.609 nan 8.370 nan 0.000 0.456 159 G N -1.237 107.680 108.800 0.194 0.000 3.141 159 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 159 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 159 G C 0.823 175.769 174.900 0.077 0.000 1.170 159 G CA -0.214 44.959 45.100 0.122 0.000 0.769 159 G HN 0.407 nan 8.290 nan 0.000 0.546 160 H N -0.165 118.931 119.070 0.043 0.000 2.536 160 H HA 0.092 4.648 4.556 0.000 0.000 0.276 160 H C 0.888 176.236 175.328 0.033 0.000 1.019 160 H CA 0.261 56.332 56.048 0.038 0.000 1.159 160 H CB 0.550 30.331 29.762 0.032 0.000 1.373 160 H HN 0.356 nan 8.280 nan 0.000 0.584 161 N N 0.982 119.750 118.700 0.113 0.000 2.305 161 N HA 0.018 4.758 4.740 0.000 0.000 0.248 161 N C -1.693 173.848 175.510 0.053 0.000 1.290 161 N CA -0.073 53.019 53.050 0.071 0.000 0.873 161 N CB 0.735 39.261 38.487 0.066 0.000 1.261 161 N HN 0.164 nan 8.380 nan 0.000 0.504 162 D N -2.153 118.275 120.400 0.046 0.000 2.863 162 D HA -0.071 4.569 4.640 0.000 0.000 0.114 162 D C 0.002 176.331 176.300 0.049 0.000 0.787 162 D CA -0.038 53.990 54.000 0.047 0.000 1.623 162 D CB -0.324 40.508 40.800 0.053 0.000 3.923 162 D HN -0.074 nan 8.370 nan 0.000 0.876 163 T N 3.023 117.602 114.554 0.041 0.000 2.995 163 T HA -0.036 4.314 4.350 0.000 0.000 0.269 163 T C 1.863 176.601 174.700 0.062 0.000 1.091 163 T CA 0.636 62.757 62.100 0.036 0.000 1.128 163 T CB -0.098 68.789 68.868 0.031 0.000 0.891 163 T HN 0.406 nan 8.240 nan 0.000 0.492 164 M N 0.744 120.391 119.600 0.079 0.000 2.629 164 M HA 0.100 4.581 4.480 0.000 0.000 0.257 164 M C 1.000 177.364 176.300 0.107 0.000 1.071 164 M CA 0.644 56.008 55.300 0.106 0.000 1.077 164 M CB -0.804 31.873 32.600 0.129 0.000 1.423 164 M HN 0.183 nan 8.290 nan 0.000 0.508 165 L N -0.406 120.870 121.223 0.088 0.000 2.592 165 L HA 0.118 4.458 4.340 0.000 0.000 0.227 165 L C 0.503 177.427 176.870 0.089 0.000 1.127 165 L CA 0.012 54.903 54.840 0.085 0.000 0.884 165 L CB -0.735 41.370 42.059 0.076 0.000 1.065 165 L HN 0.073 nan 8.230 nan 0.000 0.457 166 D N 0.928 121.382 120.400 0.090 0.000 2.434 166 D HA 0.008 4.648 4.640 0.000 0.000 0.252 166 D C -1.371 174.987 176.300 0.097 0.000 1.185 166 D CA -1.393 52.664 54.000 0.096 0.000 0.886 166 D CB 1.439 42.290 40.800 0.086 0.000 1.148 166 D HN 0.051 nan 8.370 nan 0.000 0.483 167 P HA -0.073 nan 4.420 nan 0.000 0.223 167 P C -0.228 177.146 177.300 0.123 0.000 1.151 167 P CA 0.756 63.916 63.100 0.100 0.000 0.787 167 P CB 0.276 32.029 31.700 0.088 0.000 0.788 168 E N 1.147 121.426 120.200 0.131 0.000 2.462 168 E HA 0.097 4.447 4.350 0.000 0.000 0.255 168 E C 0.449 177.124 176.600 0.125 0.000 1.311 168 E CA -0.273 56.231 56.400 0.174 0.000 1.629 168 E CB -0.086 29.731 29.700 0.194 0.000 1.510 168 E HN 0.514 nan 8.360 nan 0.000 0.438 169 Q N 0.756 120.611 119.800 0.092 0.000 2.214 169 Q HA 0.568 4.908 4.340 0.000 0.000 0.251 169 Q C -0.434 175.544 176.000 -0.037 0.000 0.936 169 Q CA -0.771 55.050 55.803 0.030 0.000 0.894 169 Q CB 1.775 30.538 28.738 0.041 0.000 1.252 169 Q HN 0.051 nan 8.270 nan 0.000 0.448 170 R N 1.259 121.691 120.500 -0.113 0.000 2.725 170 R HA 0.461 4.801 4.340 0.000 0.000 0.277 170 R C -1.005 175.183 176.300 -0.186 0.000 0.987 170 R CA -0.967 55.006 56.100 -0.212 0.000 0.901 170 R CB 1.645 31.782 30.300 -0.272 0.000 1.207 170 R HN 0.619 nan 8.270 nan 0.000 0.463 171 I N 2.333 122.781 120.570 -0.202 0.000 2.312 171 I HA 0.065 4.236 4.170 0.000 0.000 0.291 171 I C 0.139 176.225 176.117 -0.052 0.000 1.031 171 I CA -0.920 60.258 61.300 -0.202 0.000 1.293 171 I CB 0.252 38.100 38.000 -0.252 0.000 1.403 171 I HN 0.628 nan 8.210 nan 0.000 0.484 172 W N 7.721 128.916 121.300 -0.175 0.000 2.385 172 W HA 0.347 5.007 4.660 0.000 0.000 0.336 172 W C 1.264 177.772 176.519 -0.019 0.000 1.351 172 W CA 1.321 58.608 57.345 -0.097 0.000 1.295 172 W CB 0.409 29.799 29.460 -0.116 0.000 1.239 172 W HN 0.897 nan 8.180 nan 0.000 0.565 173 G N 3.943 112.363 108.800 -0.633 0.000 2.205 173 G HA2 -0.428 3.532 3.960 0.000 0.000 0.261 173 G HA3 -0.428 3.532 3.960 0.000 0.000 0.261 173 G C 0.349 175.139 174.900 -0.183 0.000 0.980 173 G CA 0.555 45.288 45.100 -0.611 0.000 0.632 173 G HN 0.928 nan 8.290 nan 0.000 0.533 174 F N 0.236 120.057 119.950 -0.214 0.000 2.495 174 F HA 0.476 5.003 4.527 0.000 0.000 0.272 174 F C 1.839 177.587 175.800 -0.087 0.000 0.919 174 F CA 1.174 59.105 58.000 -0.115 0.000 1.178 174 F CB 0.319 39.235 39.000 -0.139 0.000 1.030 174 F HN 0.103 nan 8.300 nan 0.000 0.777 175 E N 0.318 120.326 120.200 -0.320 0.000 2.481 175 E HA 0.149 4.499 4.350 0.000 0.000 0.198 175 E C -0.066 176.356 176.600 -0.298 0.000 1.027 175 E CA 0.264 56.331 56.400 -0.556 0.000 0.900 175 E CB 0.500 29.663 29.700 -0.896 0.000 0.993 175 E HN 0.359 nan 8.360 nan 0.000 0.482 176 T N -2.286 112.149 114.554 -0.199 0.000 2.930 176 T HA 0.341 4.691 4.350 0.000 0.000 0.290 176 T C -0.022 174.634 174.700 -0.073 0.000 1.052 176 T CA -1.003 60.979 62.100 -0.197 0.000 1.017 176 T CB 2.014 70.846 68.868 -0.060 0.000 1.137 176 T HN -0.210 nan 8.240 nan 0.000 0.511 177 N N -0.263 118.434 118.700 -0.005 0.000 2.418 177 N HA 0.367 5.107 4.740 0.000 0.000 0.283 177 N C -0.396 175.026 175.510 -0.146 0.000 1.267 177 N CA -0.694 52.169 53.050 -0.312 0.000 0.975 177 N CB -0.173 37.703 38.487 -1.017 0.000 1.167 177 N HN 0.815 nan 8.380 nan 0.000 0.581 178 F N -2.650 117.485 119.950 0.310 0.000 3.071 178 F HA -0.125 4.402 4.527 0.000 0.000 0.295 178 F C 1.116 177.087 175.800 0.284 0.000 0.919 178 F CA 0.434 58.626 58.000 0.320 0.000 1.050 178 F CB -2.336 36.853 39.000 0.316 0.000 1.040 178 F HN 0.376 nan 8.300 nan 0.000 0.692 179 G N 0.482 109.348 108.800 0.110 0.000 2.631 179 G HA2 0.421 4.381 3.960 0.000 0.000 0.271 179 G HA3 0.421 4.381 3.960 0.000 0.000 0.271 179 G C 1.077 175.974 174.900 -0.004 0.000 1.302 179 G CA -0.202 44.719 45.100 -0.298 0.000 1.002 179 G HN 0.705 nan 8.290 nan 0.000 0.519 180 G N -1.355 107.326 108.800 -0.200 0.000 2.712 180 G HA2 0.103 4.063 3.960 0.000 0.000 0.212 180 G HA3 0.103 4.063 3.960 0.000 0.000 0.212 180 G C 0.820 175.764 174.900 0.074 0.000 1.142 180 G CA -0.288 44.901 45.100 0.148 0.000 0.789 180 G HN 0.360 nan 8.290 nan 0.000 0.535 181 L N 1.647 122.869 121.223 -0.002 0.000 2.391 181 L HA 0.563 4.903 4.340 0.000 0.000 0.249 181 L C 0.443 177.358 176.870 0.076 0.000 1.308 181 L CA -0.223 54.628 54.840 0.018 0.000 1.209 181 L CB -0.275 41.764 42.059 -0.033 0.000 1.401 181 L HN 0.215 nan 8.230 nan 0.000 0.416 182 A N 0.799 123.692 122.820 0.121 0.000 2.522 182 A HA 0.315 4.635 4.320 0.000 0.000 0.291 182 A C 0.249 177.942 177.584 0.183 0.000 1.039 182 A CA -0.633 51.532 52.037 0.214 0.000 0.643 182 A CB 0.719 19.955 19.000 0.393 0.000 1.310 182 A HN 0.387 nan 8.150 nan 0.000 0.436 183 E N -0.350 120.008 120.200 0.263 0.000 2.216 183 E HA 0.052 4.402 4.350 0.000 0.000 0.192 183 E C 0.055 176.610 176.600 -0.074 0.000 0.988 183 E CA 0.931 57.396 56.400 0.109 0.000 0.834 183 E CB 0.097 29.896 29.700 0.165 0.000 0.772 183 E HN 0.472 nan 8.360 nan 0.000 0.479 184 I N -0.084 120.307 120.570 -0.298 0.000 2.730 184 I HA 0.533 4.704 4.170 0.000 0.000 0.298 184 I C -0.515 175.412 176.117 -0.316 0.000 1.089 184 I CA -0.861 60.133 61.300 -0.508 0.000 1.041 184 I CB 1.780 39.176 38.000 -1.008 0.000 1.235 184 I HN -0.169 nan 8.210 nan 0.000 0.423 185 A N 4.652 127.398 122.820 -0.123 0.000 2.515 185 A HA 0.846 5.166 4.320 0.000 0.000 0.296 185 A C -1.782 175.826 177.584 0.039 0.000 1.094 185 A CA -0.548 51.554 52.037 0.107 0.000 0.718 185 A CB 2.202 21.411 19.000 0.348 0.000 1.307 185 A HN 0.580 nan 8.150 nan 0.000 0.408 186 L N 1.821 123.155 121.223 0.184 0.000 2.305 186 L HA 0.760 5.101 4.340 0.000 0.000 0.284 186 L C -0.504 176.394 176.870 0.047 0.000 1.013 186 L CA -0.331 54.547 54.840 0.063 0.000 0.819 186 L CB 1.608 43.676 42.059 0.016 0.000 1.227 186 L HN 1.025 nan 8.230 nan 0.000 0.417 187 V N 1.317 121.105 119.914 -0.209 0.000 3.078 187 V HA 0.624 4.744 4.120 0.000 0.000 0.311 187 V C -0.318 175.605 176.094 -0.286 0.000 1.138 187 V CA -1.225 60.811 62.300 -0.440 0.000 1.007 187 V CB 1.707 33.029 31.823 -0.836 0.000 1.045 187 V HN 0.685 nan 8.190 nan 0.000 0.432 188 K N 1.220 121.448 120.400 -0.287 0.000 2.319 188 K HA 0.253 4.573 4.320 0.000 0.000 0.265 188 K C 1.409 177.844 176.600 -0.276 0.000 1.000 188 K CA 0.538 56.698 56.287 -0.211 0.000 0.943 188 K CB 1.037 33.430 32.500 -0.179 0.000 0.950 188 K HN 0.982 nan 8.250 nan 0.000 0.485 189 S N 0.766 116.371 115.700 -0.158 0.000 2.447 189 S HA -0.150 4.320 4.470 0.000 0.000 0.233 189 S C 1.079 175.614 174.600 -0.108 0.000 1.006 189 S CA 1.107 59.231 58.200 -0.128 0.000 0.957 189 S CB -0.415 62.845 63.200 0.101 0.000 0.773 189 S HN 0.739 nan 8.310 nan 0.000 0.507 190 N N 1.272 119.880 118.700 -0.153 0.000 2.413 190 N HA 0.041 4.781 4.740 0.000 0.000 0.207 190 N C 0.856 175.823 175.510 -0.905 0.000 1.206 190 N CA 0.053 52.886 53.050 -0.361 0.000 0.832 190 N CB -0.417 37.961 38.487 -0.182 0.000 1.037 190 N HN 0.587 nan 8.380 nan 0.000 0.467 191 Q N -0.415 118.954 119.800 -0.719 0.000 2.317 191 Q HA 0.307 4.647 4.340 0.000 0.000 0.220 191 Q C -0.125 175.552 176.000 -0.539 0.000 0.873 191 Q CA -0.097 55.102 55.803 -1.006 0.000 0.936 191 Q CB 0.829 28.975 28.738 -0.988 0.000 1.105 191 Q HN 0.386 nan 8.270 nan 0.000 0.520 192 L N 1.744 122.707 121.223 -0.433 0.000 2.349 192 L HA 0.388 4.728 4.340 0.000 0.000 0.275 192 L C -0.164 176.616 176.870 -0.150 0.000 1.115 192 L CA 0.138 54.617 54.840 -0.603 0.000 0.820 192 L CB 0.663 41.848 42.059 -1.457 0.000 1.135 192 L HN 0.073 nan 8.230 nan 0.000 0.445 193 M N 4.211 123.694 119.600 -0.195 0.000 2.593 193 M HA 0.495 4.975 4.480 0.000 0.000 0.290 193 M C -2.663 173.579 176.300 -0.097 0.000 1.244 193 M CA -1.923 53.348 55.300 -0.049 0.000 0.857 193 M CB 2.552 35.054 32.600 -0.164 0.000 1.738 193 M HN 0.223 nan 8.290 nan 0.000 0.461 194 P HA 0.140 nan 4.420 nan 0.000 0.279 194 P C -1.317 175.946 177.300 -0.062 0.000 1.239 194 P CA -0.259 62.880 63.100 0.066 0.000 0.789 194 P CB 0.658 32.409 31.700 0.085 0.000 0.933 195 K N 4.444 124.834 120.400 -0.017 0.000 2.451 195 K HA 0.151 4.471 4.320 0.000 0.000 0.280 195 K C -2.085 174.466 176.600 -0.081 0.000 1.020 195 K CA -1.389 54.864 56.287 -0.056 0.000 1.008 195 K CB -0.497 31.976 32.500 -0.045 0.000 0.917 195 K HN 0.300 nan 8.250 nan 0.000 0.478 196 P HA -0.007 nan 4.420 nan 0.000 0.267 196 P C -0.491 176.747 177.300 -0.102 0.000 1.209 196 P CA -0.073 62.982 63.100 -0.076 0.000 0.763 196 P CB 0.684 32.304 31.700 -0.133 0.000 0.816 197 D N 1.236 121.637 120.400 0.003 0.000 2.144 197 D HA -0.173 4.467 4.640 0.000 0.000 0.199 197 D C 1.569 177.857 176.300 -0.020 0.000 0.984 197 D CA 1.463 55.451 54.000 -0.020 0.000 0.834 197 D CB -0.358 40.461 40.800 0.032 0.000 0.955 197 D HN 0.605 nan 8.370 nan 0.000 0.465 198 H N -0.440 118.601 119.070 -0.048 0.000 2.556 198 H HA 0.140 4.696 4.556 0.000 0.000 0.268 198 H C 0.537 175.842 175.328 -0.037 0.000 0.996 198 H CA 0.087 56.122 56.048 -0.021 0.000 1.157 198 H CB -0.280 29.514 29.762 0.052 0.000 1.355 198 H HN 0.117 nan 8.280 nan 0.000 0.597 199 L N 1.707 122.685 121.223 -0.408 0.000 2.334 199 L HA 0.285 4.625 4.340 0.000 0.000 0.272 199 L C 0.688 177.390 176.870 -0.280 0.000 1.020 199 L CA -1.085 53.548 54.840 -0.346 0.000 0.812 199 L CB 1.922 43.748 42.059 -0.388 0.000 1.264 199 L HN 0.141 nan 8.230 nan 0.000 0.439 200 S N -0.305 115.275 115.700 -0.201 0.000 2.608 200 S HA 0.113 4.583 4.470 0.000 0.000 0.261 200 S C 0.737 175.240 174.600 -0.162 0.000 1.314 200 S CA -0.416 57.659 58.200 -0.208 0.000 0.992 200 S CB 0.480 63.638 63.200 -0.071 0.000 0.935 200 S HN 0.618 nan 8.310 nan 0.000 0.564 201 W N 1.172 122.456 121.300 -0.026 0.000 2.317 201 W HA -0.138 4.522 4.660 0.000 0.000 0.318 201 W C 2.799 179.306 176.519 -0.021 0.000 1.227 201 W CA 1.201 58.533 57.345 -0.023 0.000 1.269 201 W CB -0.381 29.073 29.460 -0.010 0.000 1.155 201 W HN 0.899 nan 8.180 nan 0.000 0.484 202 E N 1.167 121.499 120.200 0.221 0.000 2.106 202 E HA -0.217 4.133 4.350 0.000 0.000 0.192 202 E C 1.519 178.157 176.600 0.063 0.000 0.984 202 E CA 1.718 58.191 56.400 0.122 0.000 0.806 202 E CB -0.912 28.844 29.700 0.092 0.000 0.750 202 E HN 0.465 nan 8.360 nan 0.000 0.458 203 E N 1.165 121.382 120.200 0.028 0.000 2.077 203 E HA -0.081 4.269 4.350 0.000 0.000 0.193 203 E C 2.136 178.724 176.600 -0.020 0.000 0.989 203 E CA 1.322 57.718 56.400 -0.008 0.000 0.800 203 E CB -0.170 29.502 29.700 -0.045 0.000 0.746 203 E HN 0.435 nan 8.360 nan 0.000 0.452 204 A N 1.101 123.903 122.820 -0.031 0.000 2.015 204 A HA -0.007 4.313 4.320 0.000 0.000 0.219 204 A C 2.277 179.864 177.584 0.005 0.000 1.163 204 A CA 1.392 53.404 52.037 -0.041 0.000 0.646 204 A CB -0.360 18.605 19.000 -0.060 0.000 0.806 204 A HN 0.278 nan 8.150 nan 0.000 0.448 205 A N -0.287 122.563 122.820 0.050 0.000 2.016 205 A HA 0.334 4.654 4.320 0.000 0.000 0.217 205 A C 2.402 180.003 177.584 0.027 0.000 1.162 205 A CA 1.437 53.508 52.037 0.057 0.000 0.662 205 A CB -0.773 18.280 19.000 0.088 0.000 0.812 205 A HN 0.911 nan 8.150 nan 0.000 0.450 206 A N 0.768 123.600 122.820 0.020 0.000 1.883 206 A HA -0.077 4.243 4.320 0.000 0.000 0.217 206 A C 0.209 177.775 177.584 -0.030 0.000 1.186 206 A CA 2.031 54.078 52.037 0.016 0.000 0.624 206 A CB -1.536 17.487 19.000 0.039 0.000 0.822 206 A HN 0.487 nan 8.150 nan 0.000 0.444 207 P HA 0.044 nan 4.420 nan 0.000 0.219 207 P C 1.792 178.908 177.300 -0.307 0.000 1.154 207 P CA 1.219 64.068 63.100 -0.419 0.000 0.826 207 P CB -0.458 30.995 31.700 -0.411 0.000 0.795 208 G N 1.490 110.215 108.800 -0.124 0.000 2.900 208 G HA2 -0.385 3.575 3.960 0.000 0.000 0.250 208 G HA3 -0.385 3.575 3.960 0.000 0.000 0.250 208 G C 1.461 176.368 174.900 0.012 0.000 1.141 208 G CA 1.572 46.657 45.100 -0.025 0.000 0.756 208 G HN 0.352 nan 8.290 nan 0.000 0.767 209 L N -0.290 120.971 121.223 0.064 0.000 1.971 209 L HA -0.116 4.224 4.340 0.000 0.000 0.215 209 L C 2.967 179.877 176.870 0.067 0.000 1.072 209 L CA 2.140 57.066 54.840 0.143 0.000 0.758 209 L CB -0.405 41.750 42.059 0.161 0.000 0.889 209 L HN 0.197 nan 8.230 nan 0.000 0.433 210 V N -0.046 119.855 119.914 -0.023 0.000 2.488 210 V HA -0.220 3.900 4.120 0.000 0.000 0.246 210 V C 2.242 178.314 176.094 -0.037 0.000 1.046 210 V CA 1.813 64.102 62.300 -0.019 0.000 1.053 210 V CB -0.425 31.406 31.823 0.013 0.000 0.679 210 V HN 0.600 nan 8.190 nan 0.000 0.458 211 N N 0.606 119.137 118.700 -0.281 0.000 2.142 211 N HA -0.162 4.579 4.740 0.000 0.000 0.186 211 N C 2.035 177.640 175.510 0.158 0.000 1.023 211 N CA 1.963 54.878 53.050 -0.225 0.000 0.852 211 N CB -0.187 37.958 38.487 -0.570 0.000 0.998 211 N HN 0.538 nan 8.380 nan 0.000 0.424 212 S N -1.814 113.937 115.700 0.084 0.000 2.387 212 S HA -0.061 4.410 4.470 0.000 0.000 0.226 212 S C 1.968 176.674 174.600 0.177 0.000 1.026 212 S CA 1.360 59.641 58.200 0.135 0.000 0.972 212 S CB -0.947 62.310 63.200 0.096 0.000 0.814 212 S HN 0.263 nan 8.310 nan 0.000 0.477 213 T N 3.074 117.709 114.554 0.134 0.000 2.652 213 T HA -0.018 4.332 4.350 0.000 0.000 0.267 213 T C 2.242 177.059 174.700 0.194 0.000 1.039 213 T CA 1.666 63.821 62.100 0.092 0.000 1.153 213 T CB -0.979 67.867 68.868 -0.036 0.000 0.863 213 T HN 0.638 nan 8.240 nan 0.000 0.428 214 A N 0.344 123.353 122.820 0.314 0.000 1.940 214 A HA -0.137 4.183 4.320 0.000 0.000 0.219 214 A C 2.090 179.825 177.584 0.251 0.000 1.176 214 A CA 1.764 54.087 52.037 0.476 0.000 0.631 214 A CB -1.060 18.271 19.000 0.552 0.000 0.814 214 A HN 0.624 nan 8.150 nan 0.000 0.446 215 Y N 0.188 120.467 120.300 -0.036 0.000 2.114 215 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 215 Y C 2.593 178.379 175.900 -0.191 0.000 1.143 215 Y CA 2.341 60.182 58.100 -0.431 0.000 1.135 215 Y CB -0.318 37.947 38.460 -0.325 0.000 0.980 215 Y HN 0.299 nan 8.280 nan 0.000 0.499 216 R N 0.181 120.732 120.500 0.085 0.000 2.081 216 R HA -0.241 4.099 4.340 0.000 0.000 0.235 216 R C 2.441 178.729 176.300 -0.019 0.000 1.131 216 R CA 2.010 58.131 56.100 0.034 0.000 0.960 216 R CB -0.381 29.986 30.300 0.111 0.000 0.856 216 R HN 0.553 nan 8.270 nan 0.000 0.436 217 Q N -0.145 119.685 119.800 0.051 0.000 2.083 217 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 217 Q C 1.836 177.892 176.000 0.094 0.000 0.969 217 Q CA 1.342 57.189 55.803 0.073 0.000 0.838 217 Q CB 0.138 28.930 28.738 0.090 0.000 0.900 217 Q HN 0.332 nan 8.270 nan 0.000 0.436 218 L N -1.224 120.059 121.223 0.101 0.000 2.362 218 L HA 0.092 4.432 4.340 0.000 0.000 0.204 218 L C 1.672 178.458 176.870 -0.140 0.000 1.060 218 L CA 0.784 55.665 54.840 0.068 0.000 0.827 218 L CB 0.365 42.507 42.059 0.139 0.000 1.027 218 L HN 0.026 nan 8.230 nan 0.000 0.474 219 V N -1.639 118.040 119.914 -0.392 0.000 2.672 219 V HA 0.148 4.269 4.120 0.000 0.000 0.242 219 V C 1.357 177.153 176.094 -0.496 0.000 1.059 219 V CA 0.743 62.714 62.300 -0.549 0.000 1.081 219 V CB -0.049 31.162 31.823 -1.021 0.000 0.752 219 V HN 0.344 nan 8.190 nan 0.000 0.472 220 S N 0.132 115.505 115.700 -0.545 0.000 2.573 220 S HA 0.074 4.544 4.470 0.000 0.000 0.277 220 S C 1.352 175.873 174.600 -0.132 0.000 1.346 220 S CA -0.238 57.791 58.200 -0.285 0.000 1.034 220 S CB 0.523 63.624 63.200 -0.164 0.000 0.879 220 S HN 0.373 nan 8.310 nan 0.000 0.528 221 R N 2.293 122.751 120.500 -0.070 0.000 2.237 221 R HA -0.001 4.339 4.340 0.000 0.000 0.219 221 R C 1.052 177.343 176.300 -0.015 0.000 1.080 221 R CA 0.746 56.825 56.100 -0.034 0.000 0.995 221 R CB -0.255 30.035 30.300 -0.016 0.000 0.875 221 R HN 0.570 nan 8.270 nan 0.000 0.462 222 N N 0.074 118.770 118.700 -0.007 0.000 2.494 222 N HA -0.030 4.710 4.740 0.000 0.000 0.182 222 N C 0.934 176.449 175.510 0.009 0.000 1.076 222 N CA 0.799 53.857 53.050 0.012 0.000 0.908 222 N CB 0.366 38.872 38.487 0.032 0.000 0.967 222 N HN 0.262 nan 8.380 nan 0.000 0.449 223 G N -0.305 108.488 108.800 -0.012 0.000 3.310 223 G HA2 0.480 4.440 3.960 0.000 0.000 0.176 223 G HA3 0.480 4.440 3.960 0.000 0.000 0.176 223 G C 0.761 175.656 174.900 -0.009 0.000 1.307 223 G CA 0.355 45.451 45.100 -0.007 0.000 0.935 223 G HN 0.129 nan 8.290 nan 0.000 0.628 224 A N -1.096 121.722 122.820 -0.004 0.000 2.067 224 A HA 0.415 4.736 4.320 0.000 0.000 0.217 224 A C 1.886 179.457 177.584 -0.021 0.000 1.156 224 A CA 1.556 53.594 52.037 0.002 0.000 0.683 224 A CB -0.887 18.134 19.000 0.035 0.000 0.808 224 A HN 2.297 nan 8.150 nan 0.000 0.455 225 G N -0.283 108.485 108.800 -0.054 0.000 2.372 225 G HA2 -0.286 3.674 3.960 0.000 0.000 0.297 225 G HA3 -0.286 3.674 3.960 0.000 0.000 0.297 225 G C 0.144 175.013 174.900 -0.051 0.000 1.005 225 G CA 0.495 45.556 45.100 -0.066 0.000 1.173 225 G HN 0.650 nan 8.290 nan 0.000 0.511 226 M N -0.382 119.184 119.600 -0.058 0.000 2.235 226 M HA 0.126 4.607 4.480 0.000 0.000 0.336 226 M C 0.774 177.054 176.300 -0.032 0.000 1.146 226 M CA 1.037 56.315 55.300 -0.037 0.000 1.018 226 M CB 0.240 32.816 32.600 -0.041 0.000 1.694 226 M HN 0.316 nan 8.290 nan 0.000 0.451 227 K N 3.461 123.850 120.400 -0.018 0.000 2.203 227 K HA 0.253 4.574 4.320 0.000 0.000 0.251 227 K C -0.738 175.859 176.600 -0.006 0.000 0.944 227 K CA -0.692 55.587 56.287 -0.012 0.000 0.829 227 K CB 1.528 34.021 32.500 -0.012 0.000 1.125 227 K HN 0.692 nan 8.250 nan 0.000 0.430 228 Q N 0.642 120.441 119.800 -0.001 0.000 2.349 228 Q HA 0.135 4.475 4.340 0.000 0.000 0.287 228 Q C 0.543 176.541 176.000 -0.003 0.000 1.044 228 Q CA 0.793 56.598 55.803 0.002 0.000 0.918 228 Q CB 0.356 29.098 28.738 0.006 0.000 1.242 228 Q HN 0.850 nan 8.270 nan 0.000 0.405 229 G N 1.932 110.730 108.800 -0.005 0.000 2.234 229 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 229 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 229 G C -0.472 174.419 174.900 -0.016 0.000 0.997 229 G CA 0.046 45.140 45.100 -0.010 0.000 0.623 229 G HN 0.723 nan 8.290 nan 0.000 0.514 230 D N 1.652 122.044 120.400 -0.014 0.000 2.455 230 D HA 0.297 4.937 4.640 0.000 0.000 0.241 230 D C 0.405 176.690 176.300 -0.025 0.000 1.138 230 D CA 0.049 54.038 54.000 -0.019 0.000 0.877 230 D CB 0.362 41.153 40.800 -0.014 0.000 1.187 230 D HN 0.213 nan 8.370 nan 0.000 0.451 231 N N 1.247 119.925 118.700 -0.036 0.000 2.411 231 N HA 0.160 4.900 4.740 0.000 0.000 0.259 231 N C -0.810 174.674 175.510 -0.044 0.000 1.103 231 N CA -0.196 52.825 53.050 -0.048 0.000 0.954 231 N CB 1.110 39.558 38.487 -0.065 0.000 1.085 231 N HN 0.048 nan 8.380 nan 0.000 0.485 232 V N 3.345 123.236 119.914 -0.038 0.000 2.357 232 V HA 0.254 4.374 4.120 0.000 0.000 0.284 232 V C 0.049 176.117 176.094 -0.043 0.000 1.018 232 V CA -0.920 61.369 62.300 -0.018 0.000 0.841 232 V CB 1.552 33.376 31.823 0.002 0.000 0.991 232 V HN 0.425 nan 8.190 nan 0.000 0.437 233 L N 7.244 128.435 121.223 -0.053 0.000 2.278 233 L HA 0.546 4.886 4.340 0.000 0.000 0.287 233 L C -0.383 176.442 176.870 -0.075 0.000 1.072 233 L CA 0.525 55.282 54.840 -0.138 0.000 0.819 233 L CB 0.500 42.429 42.059 -0.217 0.000 1.176 233 L HN 0.538 nan 8.230 nan 0.000 0.435 234 I N 5.299 125.813 120.570 -0.093 0.000 2.390 234 I HA 0.203 4.374 4.170 0.000 0.000 0.283 234 I C -0.808 175.358 176.117 0.082 0.000 1.016 234 I CA -0.527 60.820 61.300 0.079 0.000 1.151 234 I CB 0.577 38.590 38.000 0.022 0.000 1.293 234 I HN 0.600 nan 8.210 nan 0.000 0.458 235 W N 4.258 125.722 121.300 0.274 0.000 2.158 235 W HA 0.358 5.018 4.660 0.000 0.000 0.339 235 W C 1.462 178.201 176.519 0.366 0.000 1.294 235 W CA 0.367 57.822 57.345 0.184 0.000 1.231 235 W CB 0.474 29.868 29.460 -0.110 0.000 1.143 235 W HN 0.747 nan 8.180 nan 0.000 0.571 236 G N 1.507 110.635 108.800 0.546 0.000 2.395 236 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 236 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 236 G C 0.861 175.986 174.900 0.376 0.000 0.953 236 G CA 0.205 45.586 45.100 0.469 0.000 1.207 236 G HN 0.966 nan 8.290 nan 0.000 0.503 237 A N 0.228 123.210 122.820 0.269 0.000 1.969 237 A HA 0.189 4.509 4.320 0.000 0.000 0.218 237 A C 2.570 180.251 177.584 0.162 0.000 1.169 237 A CA 2.239 54.385 52.037 0.181 0.000 0.635 237 A CB -0.318 18.747 19.000 0.108 0.000 0.810 237 A HN 1.764 nan 8.150 nan 0.000 0.445 238 S N -0.623 115.187 115.700 0.184 0.000 2.593 238 S HA 0.347 4.817 4.470 0.000 0.000 0.217 238 S C 1.136 175.897 174.600 0.268 0.000 0.966 238 S CA 0.261 58.608 58.200 0.245 0.000 0.914 238 S CB -0.616 62.688 63.200 0.173 0.000 0.776 238 S HN 0.646 nan 8.310 nan 0.000 0.523 239 G N 0.725 109.655 108.800 0.216 0.000 2.631 239 G HA2 0.429 4.389 3.960 0.000 0.000 0.271 239 G HA3 0.429 4.389 3.960 0.000 0.000 0.271 239 G C 1.024 175.989 174.900 0.109 0.000 1.302 239 G CA -0.335 44.880 45.100 0.191 0.000 1.002 239 G HN 0.339 nan 8.290 nan 0.000 0.519 240 G N -0.586 108.262 108.800 0.080 0.000 2.480 240 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 240 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 240 G C 1.733 176.721 174.900 0.146 0.000 1.200 240 G CA 1.257 46.383 45.100 0.042 0.000 0.782 240 G HN 0.517 nan 8.290 nan 0.000 0.554 241 L N 1.329 122.641 121.223 0.148 0.000 2.056 241 L HA 0.221 4.561 4.340 0.000 0.000 0.207 241 L C 2.777 179.778 176.870 0.219 0.000 1.078 241 L CA 2.309 57.274 54.840 0.208 0.000 0.749 241 L CB -0.846 41.280 42.059 0.112 0.000 0.901 241 L HN 0.168 nan 8.230 nan 0.000 0.433 242 G N -1.369 107.531 108.800 0.168 0.000 2.443 242 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 242 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 242 G C 1.599 176.515 174.900 0.028 0.000 1.131 242 G CA 0.861 46.046 45.100 0.141 0.000 0.775 242 G HN 0.580 nan 8.290 nan 0.000 0.547 243 S N -0.791 114.898 115.700 -0.019 0.000 2.489 243 S HA 0.037 4.508 4.470 0.000 0.000 0.228 243 S C 1.933 176.281 174.600 -0.420 0.000 0.995 243 S CA 0.621 58.712 58.200 -0.182 0.000 0.934 243 S CB -0.397 62.549 63.200 -0.424 0.000 0.771 243 S HN 0.425 nan 8.310 nan 0.000 0.522 244 Y N 1.358 121.599 120.300 -0.099 0.000 2.441 244 Y HA 0.499 5.049 4.550 0.000 0.000 0.288 244 Y C 2.854 178.665 175.900 -0.149 0.000 1.118 244 Y CA 0.063 58.057 58.100 -0.175 0.000 1.215 244 Y CB -0.798 37.607 38.460 -0.091 0.000 1.118 244 Y HN 0.327 nan 8.280 nan 0.000 0.547 245 A N -0.095 122.738 122.820 0.021 0.000 1.908 245 A HA -0.209 4.111 4.320 0.000 0.000 0.218 245 A C 2.198 179.698 177.584 -0.139 0.000 1.181 245 A CA 2.471 54.388 52.037 -0.201 0.000 0.627 245 A CB -1.242 17.092 19.000 -1.110 0.000 0.818 245 A HN 0.406 nan 8.150 nan 0.000 0.445 246 T N -0.109 114.368 114.554 -0.128 0.000 2.746 246 T HA -0.163 4.188 4.350 0.000 0.000 0.267 246 T C 2.051 176.717 174.700 -0.056 0.000 1.039 246 T CA 1.651 63.707 62.100 -0.074 0.000 1.142 246 T CB -0.237 68.609 68.868 -0.036 0.000 0.866 246 T HN 0.620 nan 8.240 nan 0.000 0.444 247 Q N -0.322 119.412 119.800 -0.111 0.000 2.119 247 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 247 Q C 2.033 177.963 176.000 -0.116 0.000 0.972 247 Q CA 1.175 56.889 55.803 -0.147 0.000 0.847 247 Q CB -0.249 28.331 28.738 -0.262 0.000 0.903 247 Q HN 0.457 nan 8.270 nan 0.000 0.433 248 F N 0.573 120.524 119.950 0.001 0.000 2.134 248 F HA -0.161 4.367 4.527 0.000 0.000 0.299 248 F C 2.388 178.176 175.800 -0.019 0.000 1.097 248 F CA 1.019 59.023 58.000 0.007 0.000 1.264 248 F CB -0.889 38.119 39.000 0.013 0.000 1.001 248 F HN 0.053 nan 8.300 nan 0.000 0.479 249 A N 0.177 123.081 122.820 0.140 0.000 1.883 249 A HA -0.162 4.158 4.320 0.000 0.000 0.217 249 A C 2.309 179.920 177.584 0.044 0.000 1.186 249 A CA 1.721 53.793 52.037 0.059 0.000 0.624 249 A CB -1.114 17.890 19.000 0.007 0.000 0.822 249 A HN 0.374 nan 8.150 nan 0.000 0.444 250 L N -1.027 120.214 121.223 0.031 0.000 2.023 250 L HA -0.121 4.219 4.340 0.000 0.000 0.205 250 L C 3.114 180.004 176.870 0.032 0.000 1.073 250 L CA 1.003 55.856 54.840 0.021 0.000 0.745 250 L CB -0.566 41.498 42.059 0.008 0.000 0.900 250 L HN 0.415 nan 8.230 nan 0.000 0.435 251 A N 0.208 123.052 122.820 0.040 0.000 1.978 251 A HA -0.146 4.174 4.320 0.000 0.000 0.220 251 A C 2.184 179.811 177.584 0.071 0.000 1.170 251 A CA 1.767 53.834 52.037 0.050 0.000 0.636 251 A CB -1.115 17.914 19.000 0.049 0.000 0.810 251 A HN 0.471 nan 8.150 nan 0.000 0.448 252 G N -2.012 106.841 108.800 0.089 0.000 2.920 252 G HA2 0.367 4.327 3.960 0.000 0.000 0.208 252 G HA3 0.367 4.327 3.960 0.000 0.000 0.208 252 G C 1.115 176.039 174.900 0.040 0.000 1.159 252 G CA 0.486 45.629 45.100 0.071 0.000 0.784 252 G HN 1.626 nan 8.290 nan 0.000 0.535 253 G N -1.100 107.720 108.800 0.034 0.000 2.160 253 G HA2 0.099 4.059 3.960 0.000 0.000 0.251 253 G HA3 0.099 4.059 3.960 0.000 0.000 0.251 253 G C 0.534 175.441 174.900 0.012 0.000 1.008 253 G CA 0.443 45.555 45.100 0.020 0.000 0.724 253 G HN 1.229 nan 8.290 nan 0.000 0.514 254 A N -0.592 122.236 122.820 0.013 0.000 2.298 254 A HA 0.806 5.126 4.320 0.000 0.000 0.302 254 A C 0.248 177.830 177.584 -0.004 0.000 1.177 254 A CA -0.227 51.812 52.037 0.003 0.000 0.912 254 A CB 0.642 19.645 19.000 0.005 0.000 1.331 254 A HN 0.541 nan 8.150 nan 0.000 0.504 255 N N 0.916 119.608 118.700 -0.013 0.000 2.696 255 N HA 0.381 5.121 4.740 0.000 0.000 0.246 255 N C -2.970 172.522 175.510 -0.030 0.000 1.057 255 N CA -1.105 51.932 53.050 -0.021 0.000 0.867 255 N CB 1.674 40.145 38.487 -0.028 0.000 1.141 255 N HN 0.383 nan 8.380 nan 0.000 0.517 256 P HA 0.138 nan 4.420 nan 0.000 0.271 256 P C -0.649 176.622 177.300 -0.048 0.000 1.216 256 P CA -0.167 62.910 63.100 -0.037 0.000 0.771 256 P CB 1.095 32.776 31.700 -0.031 0.000 0.864 257 I N 3.439 123.968 120.570 -0.069 0.000 2.337 257 I HA 0.171 4.341 4.170 0.000 0.000 0.285 257 I C 0.339 176.404 176.117 -0.087 0.000 1.041 257 I CA -1.102 60.145 61.300 -0.089 0.000 1.199 257 I CB -0.175 37.742 38.000 -0.138 0.000 1.370 257 I HN 0.219 nan 8.210 nan 0.000 0.470 258 C N 6.250 125.522 119.300 -0.047 0.000 2.415 258 C HA 0.520 4.980 4.460 0.000 0.000 0.369 258 C C 0.838 175.829 174.990 0.001 0.000 1.279 258 C CA -0.576 58.433 59.018 -0.016 0.000 1.886 258 C CB 0.876 28.622 27.740 0.010 0.000 2.468 258 C HN 0.494 nan 8.230 nan 0.000 0.553 259 V N 5.416 125.336 119.914 0.010 0.000 2.394 259 V HA 0.647 4.767 4.120 0.000 0.000 0.282 259 V C 0.195 176.388 176.094 0.165 0.000 1.031 259 V CA -0.154 62.191 62.300 0.075 0.000 0.881 259 V CB 1.252 33.064 31.823 -0.019 0.000 0.982 259 V HN 0.809 nan 8.190 nan 0.000 0.451 260 V N 1.967 121.981 119.914 0.166 0.000 3.102 260 V HA 0.780 4.900 4.120 0.000 0.000 0.312 260 V C 0.351 176.543 176.094 0.163 0.000 1.135 260 V CA -0.072 62.324 62.300 0.160 0.000 1.022 260 V CB 2.177 34.065 31.823 0.108 0.000 1.056 260 V HN 0.811 nan 8.190 nan 0.000 0.436 261 S N -0.331 115.453 115.700 0.140 0.000 2.650 261 S HA 0.524 4.994 4.470 0.000 0.000 0.240 261 S C 0.359 175.003 174.600 0.074 0.000 1.007 261 S CA 0.286 58.555 58.200 0.115 0.000 0.984 261 S CB -0.620 62.651 63.200 0.118 0.000 0.910 261 S HN 2.039 nan 8.310 nan 0.000 0.509 262 S N -0.324 115.415 115.700 0.065 0.000 2.565 262 S HA 0.598 5.068 4.470 0.000 0.000 0.269 262 S C -3.000 171.618 174.600 0.031 0.000 1.153 262 S CA -1.012 57.212 58.200 0.040 0.000 0.835 262 S CB 1.133 64.353 63.200 0.033 0.000 1.122 262 S HN -0.082 nan 8.310 nan 0.000 0.462 263 P HA -0.099 nan 4.420 nan 0.000 0.216 263 P C 1.545 178.844 177.300 -0.001 0.000 1.150 263 P CA 1.206 64.311 63.100 0.008 0.000 0.837 263 P CB 0.075 31.776 31.700 0.002 0.000 0.786 264 Q N 0.179 119.979 119.800 -0.000 0.000 2.124 264 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 264 Q C 1.915 177.903 176.000 -0.020 0.000 0.977 264 Q CA 1.624 57.420 55.803 -0.012 0.000 0.850 264 Q CB -0.205 28.531 28.738 -0.003 0.000 0.901 264 Q HN 0.168 nan 8.270 nan 0.000 0.429 265 K N -0.132 120.271 120.400 0.006 0.000 2.057 265 K HA -0.107 4.213 4.320 0.000 0.000 0.206 265 K C 2.095 178.694 176.600 -0.001 0.000 1.050 265 K CA 1.011 57.308 56.287 0.016 0.000 0.935 265 K CB -0.183 32.354 32.500 0.061 0.000 0.715 265 K HN 0.235 nan 8.250 nan 0.000 0.439 266 A N 1.782 124.606 122.820 0.007 0.000 1.892 266 A HA -0.230 4.090 4.320 0.000 0.000 0.218 266 A C 2.013 179.579 177.584 -0.031 0.000 1.188 266 A CA 1.649 53.685 52.037 -0.001 0.000 0.631 266 A CB -0.378 18.626 19.000 0.008 0.000 0.822 266 A HN 0.166 nan 8.150 nan 0.000 0.447 267 E N -0.178 119.995 120.200 -0.044 0.000 2.110 267 E HA -0.126 4.224 4.350 0.000 0.000 0.193 267 E C 1.926 178.459 176.600 -0.112 0.000 0.988 267 E CA 0.851 57.212 56.400 -0.066 0.000 0.804 267 E CB -0.365 29.299 29.700 -0.061 0.000 0.745 267 E HN 0.734 nan 8.360 nan 0.000 0.458 268 I N -0.002 120.474 120.570 -0.156 0.000 2.315 268 I HA -0.301 3.869 4.170 0.000 0.000 0.248 268 I C 2.312 178.302 176.117 -0.212 0.000 1.117 268 I CA 0.606 61.732 61.300 -0.290 0.000 1.404 268 I CB -0.132 37.618 38.000 -0.416 0.000 1.071 268 I HN 0.132 nan 8.210 nan 0.000 0.419 269 C N 0.394 119.632 119.300 -0.104 0.000 2.440 269 C HA -0.096 4.365 4.460 0.000 0.000 0.278 269 C C 2.835 177.795 174.990 -0.050 0.000 1.295 269 C CA 0.610 59.598 59.018 -0.050 0.000 1.738 269 C CB -1.169 26.564 27.740 -0.011 0.000 1.987 269 C HN 0.420 nan 8.230 nan 0.000 0.492 270 R N 1.048 121.515 120.500 -0.055 0.000 2.115 270 R HA -0.069 4.271 4.340 0.000 0.000 0.230 270 R C 2.355 178.622 176.300 -0.055 0.000 1.111 270 R CA 1.462 57.535 56.100 -0.046 0.000 0.976 270 R CB -0.401 29.875 30.300 -0.041 0.000 0.870 270 R HN 0.540 nan 8.270 nan 0.000 0.445 271 A N 0.939 123.707 122.820 -0.086 0.000 1.930 271 A HA -0.126 4.194 4.320 0.000 0.000 0.217 271 A C 2.090 179.636 177.584 -0.064 0.000 1.175 271 A CA 1.170 53.152 52.037 -0.092 0.000 0.627 271 A CB -0.343 18.567 19.000 -0.149 0.000 0.815 271 A HN 0.186 nan 8.150 nan 0.000 0.443 272 M N -1.828 117.738 119.600 -0.057 0.000 2.374 272 M HA 0.037 4.517 4.480 0.000 0.000 0.264 272 M C 1.517 177.817 176.300 0.000 0.000 1.067 272 M CA 1.250 56.546 55.300 -0.006 0.000 1.103 272 M CB 0.023 32.633 32.600 0.015 0.000 1.402 272 M HN 0.680 nan 8.290 nan 0.000 0.444 273 G N -0.248 108.544 108.800 -0.013 0.000 2.205 273 G HA2 -0.084 3.876 3.960 0.000 0.000 0.180 273 G HA3 -0.084 3.876 3.960 0.000 0.000 0.180 273 G C 0.094 174.987 174.900 -0.010 0.000 1.004 273 G CA -0.175 44.921 45.100 -0.007 0.000 0.670 273 G HN 0.650 nan 8.290 nan 0.000 0.496 274 A N -0.031 122.780 122.820 -0.014 0.000 2.388 274 A HA 0.752 5.073 4.320 0.000 0.000 0.257 274 A C 0.874 178.448 177.584 -0.017 0.000 1.095 274 A CA 1.031 53.059 52.037 -0.015 0.000 0.791 274 A CB 0.487 19.478 19.000 -0.015 0.000 1.029 274 A HN 0.405 nan 8.150 nan 0.000 0.489 275 E N 1.025 121.215 120.200 -0.017 0.000 2.367 275 E HA 0.220 4.570 4.350 0.000 0.000 0.204 275 E C 0.617 177.207 176.600 -0.017 0.000 0.840 275 E CA 0.511 56.901 56.400 -0.016 0.000 1.051 275 E CB 0.462 30.153 29.700 -0.015 0.000 1.051 275 E HN 0.752 nan 8.360 nan 0.000 0.509 276 A N 2.349 125.156 122.820 -0.022 0.000 2.376 276 A HA 0.367 4.687 4.320 0.000 0.000 0.298 276 A C -0.484 177.087 177.584 -0.022 0.000 1.271 276 A CA -0.055 51.966 52.037 -0.026 0.000 0.926 276 A CB -0.167 18.808 19.000 -0.041 0.000 1.141 276 A HN 0.084 nan 8.150 nan 0.000 0.539 277 I N 3.374 123.940 120.570 -0.007 0.000 2.498 277 I HA 0.435 4.605 4.170 0.000 0.000 0.290 277 I C -0.372 175.766 176.117 0.036 0.000 1.032 277 I CA -0.781 60.525 61.300 0.011 0.000 1.073 277 I CB 1.562 39.570 38.000 0.014 0.000 1.251 277 I HN 0.471 nan 8.210 nan 0.000 0.426 278 I N 4.477 125.088 120.570 0.068 0.000 2.410 278 I HA 0.217 4.387 4.170 0.000 0.000 0.286 278 I C -0.280 175.939 176.117 0.171 0.000 1.009 278 I CA -0.522 60.865 61.300 0.145 0.000 1.111 278 I CB 2.000 40.137 38.000 0.228 0.000 1.262 278 I HN 0.429 nan 8.210 nan 0.000 0.443 279 D N 6.852 127.339 120.400 0.146 0.000 2.441 279 D HA 0.103 4.743 4.640 0.000 0.000 0.221 279 D C 1.425 177.820 176.300 0.158 0.000 1.156 279 D CA -0.378 53.700 54.000 0.129 0.000 0.896 279 D CB 0.812 41.653 40.800 0.068 0.000 1.028 279 D HN 0.560 nan 8.370 nan 0.000 0.509 280 R N 2.976 123.626 120.500 0.251 0.000 2.193 280 R HA -0.153 4.187 4.340 0.000 0.000 0.229 280 R C 1.051 177.401 176.300 0.084 0.000 1.110 280 R CA 0.906 57.205 56.100 0.331 0.000 0.988 280 R CB -0.149 30.409 30.300 0.430 0.000 0.871 280 R HN 0.167 nan 8.270 nan 0.000 0.458 281 N N 1.147 119.883 118.700 0.058 0.000 2.132 281 N HA -0.009 4.731 4.740 0.000 0.000 0.187 281 N C 1.819 177.296 175.510 -0.055 0.000 1.038 281 N CA 1.715 54.763 53.050 -0.003 0.000 0.846 281 N CB -0.209 38.292 38.487 0.023 0.000 1.012 281 N HN 0.323 nan 8.380 nan 0.000 0.429 282 A N 0.956 123.755 122.820 -0.035 0.000 1.940 282 A HA -0.146 4.175 4.320 0.000 0.000 0.219 282 A C 1.766 179.276 177.584 -0.122 0.000 1.176 282 A CA 1.457 53.460 52.037 -0.057 0.000 0.631 282 A CB -0.479 18.506 19.000 -0.025 0.000 0.814 282 A HN 0.351 nan 8.150 nan 0.000 0.446 283 E N -1.172 118.908 120.200 -0.200 0.000 2.285 283 E HA 0.081 4.431 4.350 0.000 0.000 0.194 283 E C 1.277 177.559 176.600 -0.531 0.000 0.997 283 E CA 0.692 56.842 56.400 -0.417 0.000 0.845 283 E CB -0.511 28.756 29.700 -0.721 0.000 0.782 283 E HN 0.877 nan 8.360 nan 0.000 0.491 284 G N 1.916 110.481 108.800 -0.392 0.000 2.272 284 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 284 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 284 G C -0.464 174.225 174.900 -0.351 0.000 1.067 284 G CA 0.013 44.939 45.100 -0.291 0.000 0.902 284 G HN 0.150 nan 8.290 nan 0.000 0.500 285 Y N 0.246 120.412 120.300 -0.223 0.000 2.632 285 Y HA 0.283 4.833 4.550 0.000 0.000 0.329 285 Y C 1.665 177.232 175.900 -0.555 0.000 1.174 285 Y CA -0.111 57.687 58.100 -0.504 0.000 1.469 285 Y CB 0.557 38.499 38.460 -0.863 0.000 1.242 285 Y HN 0.428 nan 8.280 nan 0.000 0.540 286 R N 3.667 123.984 120.500 -0.304 0.000 2.587 286 R HA 0.257 4.597 4.340 0.000 0.000 0.283 286 R C -0.512 175.730 176.300 -0.097 0.000 1.472 286 R CA -0.373 55.624 56.100 -0.172 0.000 1.578 286 R CB -0.500 29.757 30.300 -0.072 0.000 1.130 286 R HN 0.479 nan 8.270 nan 0.000 0.602 287 F N 0.166 120.185 119.950 0.115 0.000 2.333 287 F HA 0.015 4.542 4.527 0.000 0.000 0.300 287 F C 0.259 175.995 175.800 -0.106 0.000 1.083 287 F CA 0.420 58.447 58.000 0.044 0.000 1.395 287 F CB -0.076 39.008 39.000 0.140 0.000 1.056 287 F HN 0.331 nan 8.300 nan 0.000 0.529 288 W N 0.113 121.493 121.300 0.134 0.000 2.411 288 W HA 0.414 5.074 4.660 0.000 0.000 0.317 288 W C 1.352 177.869 176.519 -0.004 0.000 1.030 288 W CA -1.071 56.308 57.345 0.056 0.000 1.239 288 W CB 1.203 30.697 29.460 0.057 0.000 1.304 288 W HN -0.381 nan 8.180 nan 0.000 0.437 289 K N 1.624 122.100 120.400 0.126 0.000 2.057 289 K HA -0.139 4.182 4.320 0.000 0.000 0.207 289 K C 0.109 176.771 176.600 0.103 0.000 1.049 289 K CA 2.044 58.367 56.287 0.060 0.000 0.931 289 K CB 0.084 32.578 32.500 -0.010 0.000 0.714 289 K HN 0.628 nan 8.250 nan 0.000 0.440 290 D N -3.360 117.146 120.400 0.177 0.000 2.825 290 D HA 0.023 4.663 4.640 0.000 0.000 0.327 290 D C 0.223 176.643 176.300 0.199 0.000 1.277 290 D CA -0.477 53.608 54.000 0.142 0.000 0.950 290 D CB 0.100 40.949 40.800 0.082 0.000 1.438 290 D HN 0.064 nan 8.370 nan 0.000 0.526 291 E N -0.538 119.706 120.200 0.074 0.000 2.219 291 E HA -0.209 4.141 4.350 0.000 0.000 0.198 291 E C 0.517 177.138 176.600 0.035 0.000 0.998 291 E CA 0.988 57.372 56.400 -0.026 0.000 0.818 291 E CB -0.389 29.276 29.700 -0.058 0.000 0.741 291 E HN 0.307 nan 8.360 nan 0.000 0.477 292 N N -0.055 118.766 118.700 0.201 0.000 2.159 292 N HA 0.077 4.817 4.740 0.000 0.000 0.217 292 N C -0.743 175.005 175.510 0.396 0.000 1.223 292 N CA 0.237 53.461 53.050 0.290 0.000 0.896 292 N CB 1.649 40.221 38.487 0.143 0.000 1.064 292 N HN -0.042 nan 8.380 nan 0.000 0.518 293 T N 0.952 115.739 114.554 0.388 0.000 2.881 293 T HA 0.321 4.671 4.350 0.000 0.000 0.291 293 T C -0.168 174.485 174.700 -0.078 0.000 0.990 293 T CA -0.465 61.704 62.100 0.114 0.000 0.976 293 T CB 2.566 71.463 68.868 0.047 0.000 0.970 293 T HN -0.074 nan 8.240 nan 0.000 0.438 294 Q N 1.398 120.922 119.800 -0.459 0.000 2.260 294 Q HA 0.342 4.682 4.340 0.000 0.000 0.238 294 Q C -0.639 175.007 176.000 -0.590 0.000 0.948 294 Q CA -0.704 54.648 55.803 -0.751 0.000 0.895 294 Q CB 0.994 29.189 28.738 -0.905 0.000 1.218 294 Q HN 0.445 nan 8.270 nan 0.000 0.470 295 D N 1.290 121.303 120.400 -0.644 0.000 2.477 295 D HA 0.233 4.873 4.640 0.000 0.000 0.239 295 D C -2.065 173.645 176.300 -0.984 0.000 1.102 295 D CA -2.214 51.431 54.000 -0.592 0.000 0.901 295 D CB 1.348 41.972 40.800 -0.293 0.000 1.026 295 D HN 0.150 nan 8.370 nan 0.000 0.515 296 P HA -0.086 nan 4.420 nan 0.000 0.222 296 P C 0.980 177.912 177.300 -0.613 0.000 1.147 296 P CA 0.912 63.209 63.100 -1.339 0.000 0.790 296 P CB 0.389 31.570 31.700 -0.865 0.000 0.780 297 K N -0.287 119.878 120.400 -0.393 0.000 2.147 297 K HA -0.136 4.184 4.320 0.000 0.000 0.205 297 K C 1.887 178.431 176.600 -0.093 0.000 1.049 297 K CA 0.976 57.151 56.287 -0.187 0.000 0.936 297 K CB -0.229 32.194 32.500 -0.129 0.000 0.722 297 K HN 0.173 nan 8.250 nan 0.000 0.446 298 E N -0.102 120.037 120.200 -0.102 0.000 2.076 298 E HA -0.114 4.236 4.350 0.000 0.000 0.190 298 E C 1.854 178.662 176.600 0.346 0.000 0.979 298 E CA 0.677 57.150 56.400 0.121 0.000 0.807 298 E CB -0.060 29.695 29.700 0.091 0.000 0.761 298 E HN 0.348 nan 8.360 nan 0.000 0.454 299 W N 1.947 123.254 121.300 0.013 0.000 2.302 299 W HA -0.201 4.459 4.660 0.000 0.000 0.320 299 W C 2.159 178.552 176.519 -0.210 0.000 1.241 299 W CA 0.972 58.183 57.345 -0.223 0.000 1.264 299 W CB -1.159 27.807 29.460 -0.824 0.000 1.154 299 W HN 0.128 nan 8.180 nan 0.000 0.483 300 K N -0.415 119.917 120.400 -0.113 0.000 2.097 300 K HA -0.151 4.169 4.320 0.000 0.000 0.206 300 K C 2.217 178.925 176.600 0.181 0.000 1.049 300 K CA 1.314 57.624 56.287 0.038 0.000 0.933 300 K CB -0.381 32.116 32.500 -0.005 0.000 0.717 300 K HN 0.030 nan 8.250 nan 0.000 0.442 301 R N 0.021 120.639 120.500 0.196 0.000 2.092 301 R HA -0.115 4.226 4.340 0.000 0.000 0.231 301 R C 2.145 178.641 176.300 0.326 0.000 1.119 301 R CA 1.122 57.375 56.100 0.255 0.000 0.970 301 R CB -0.178 30.299 30.300 0.296 0.000 0.864 301 R HN 0.127 nan 8.270 nan 0.000 0.440 302 F N 0.476 120.479 119.950 0.088 0.000 2.186 302 F HA 0.018 4.545 4.527 0.000 0.000 0.299 302 F C 1.938 177.738 175.800 0.000 0.000 1.090 302 F CA 1.642 59.541 58.000 -0.168 0.000 1.307 302 F CB -0.710 38.126 39.000 -0.273 0.000 1.019 302 F HN 0.038 nan 8.300 nan 0.000 0.489 303 G N -0.164 108.680 108.800 0.072 0.000 2.408 303 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 303 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 303 G C 1.790 176.672 174.900 -0.031 0.000 1.150 303 G CA 0.745 45.845 45.100 -0.000 0.000 0.776 303 G HN 0.361 nan 8.290 nan 0.000 0.542 304 K N 0.035 120.468 120.400 0.054 0.000 2.097 304 K HA -0.104 4.216 4.320 0.000 0.000 0.206 304 K C 2.582 179.187 176.600 0.008 0.000 1.049 304 K CA 1.133 57.445 56.287 0.043 0.000 0.933 304 K CB -0.042 32.507 32.500 0.082 0.000 0.717 304 K HN 0.152 nan 8.250 nan 0.000 0.442 305 R N 1.236 121.745 120.500 0.015 0.000 2.075 305 R HA -0.010 4.330 4.340 0.000 0.000 0.232 305 R C 1.897 178.142 176.300 -0.092 0.000 1.126 305 R CA 1.359 57.466 56.100 0.012 0.000 0.963 305 R CB -0.569 29.813 30.300 0.137 0.000 0.858 305 R HN 0.237 nan 8.270 nan 0.000 0.435 306 I N 0.332 120.766 120.570 -0.227 0.000 2.163 306 I HA -0.296 3.875 4.170 0.000 0.000 0.243 306 I C 2.350 178.378 176.117 -0.148 0.000 1.085 306 I CA 1.601 62.746 61.300 -0.258 0.000 1.347 306 I CB -0.234 37.531 38.000 -0.391 0.000 1.044 306 I HN 0.180 nan 8.210 nan 0.000 0.408 307 R N 0.368 120.801 120.500 -0.113 0.000 2.148 307 R HA -0.147 4.193 4.340 0.000 0.000 0.227 307 R C 2.059 178.330 176.300 -0.049 0.000 1.103 307 R CA 1.059 57.115 56.100 -0.073 0.000 0.983 307 R CB -0.216 30.053 30.300 -0.052 0.000 0.874 307 R HN 0.483 nan 8.270 nan 0.000 0.451 308 E N 0.183 120.360 120.200 -0.039 0.000 2.150 308 E HA -0.152 4.198 4.350 0.000 0.000 0.193 308 E C 1.548 178.131 176.600 -0.029 0.000 0.985 308 E CA 0.734 57.121 56.400 -0.023 0.000 0.814 308 E CB 0.131 29.827 29.700 -0.006 0.000 0.752 308 E HN 0.077 nan 8.360 nan 0.000 0.466 309 L N 0.196 121.393 121.223 -0.044 0.000 2.179 309 L HA -0.054 4.287 4.340 0.000 0.000 0.208 309 L C 2.431 179.273 176.870 -0.047 0.000 1.096 309 L CA 1.721 56.535 54.840 -0.044 0.000 0.779 309 L CB -0.759 41.266 42.059 -0.056 0.000 0.922 309 L HN 0.215 nan 8.230 nan 0.000 0.443 310 T N -4.501 110.019 114.554 -0.057 0.000 3.086 310 T HA 0.325 4.675 4.350 0.000 0.000 0.250 310 T C 1.243 175.917 174.700 -0.043 0.000 1.074 310 T CA 0.343 62.410 62.100 -0.054 0.000 0.988 310 T CB 0.155 68.981 68.868 -0.070 0.000 0.988 310 T HN 0.350 nan 8.240 nan 0.000 0.530 311 G N 0.776 109.554 108.800 -0.037 0.000 2.248 311 G HA2 0.233 4.193 3.960 0.000 0.000 0.263 311 G HA3 0.233 4.193 3.960 0.000 0.000 0.263 311 G C 0.924 175.805 174.900 -0.032 0.000 1.082 311 G CA 0.129 45.211 45.100 -0.029 0.000 0.863 311 G HN 1.750 nan 8.290 nan 0.000 0.495 312 G N -1.651 107.127 108.800 -0.037 0.000 2.132 312 G HA2 -0.152 3.808 3.960 0.000 0.000 0.234 312 G HA3 -0.152 3.808 3.960 0.000 0.000 0.234 312 G C 0.002 174.873 174.900 -0.049 0.000 0.989 312 G CA 0.794 45.871 45.100 -0.038 0.000 0.676 312 G HN 1.033 nan 8.290 nan 0.000 0.522 313 E N 0.626 120.791 120.200 -0.058 0.000 2.214 313 E HA 0.487 4.837 4.350 0.000 0.000 0.274 313 E C -0.406 176.140 176.600 -0.090 0.000 0.977 313 E CA -0.895 55.465 56.400 -0.067 0.000 0.827 313 E CB 1.166 30.830 29.700 -0.059 0.000 1.130 313 E HN 0.252 nan 8.360 nan 0.000 0.394 314 D N 1.084 121.425 120.400 -0.098 0.000 2.451 314 D HA 0.230 4.871 4.640 0.000 0.000 0.259 314 D C 0.068 176.297 176.300 -0.119 0.000 1.201 314 D CA -0.298 53.626 54.000 -0.127 0.000 1.028 314 D CB 0.801 41.514 40.800 -0.144 0.000 1.095 314 D HN 0.208 nan 8.370 nan 0.000 0.539 315 I N 1.880 122.369 120.570 -0.135 0.000 2.371 315 I HA 0.010 4.180 4.170 0.000 0.000 0.290 315 I C 1.352 177.417 176.117 -0.088 0.000 1.028 315 I CA 0.016 61.248 61.300 -0.114 0.000 1.345 315 I CB 0.732 38.655 38.000 -0.129 0.000 1.407 315 I HN 0.207 nan 8.210 nan 0.000 0.501 316 D N 5.856 126.218 120.400 -0.064 0.000 2.123 316 D HA 0.061 4.701 4.640 0.000 0.000 0.200 316 D C 0.483 176.763 176.300 -0.032 0.000 0.976 316 D CA 1.625 55.597 54.000 -0.047 0.000 0.831 316 D CB 0.744 41.523 40.800 -0.035 0.000 0.974 316 D HN 0.377 nan 8.370 nan 0.000 0.469 317 I N 1.032 121.592 120.570 -0.017 0.000 2.548 317 I HA 0.101 4.271 4.170 0.000 0.000 0.287 317 I C -0.848 175.295 176.117 0.043 0.000 1.103 317 I CA -0.585 60.726 61.300 0.019 0.000 1.049 317 I CB 3.056 41.084 38.000 0.046 0.000 1.232 317 I HN -0.373 nan 8.210 nan 0.000 0.429 318 V N 6.194 126.139 119.914 0.052 0.000 2.432 318 V HA 0.215 4.335 4.120 0.000 0.000 0.275 318 V C -0.366 175.862 176.094 0.224 0.000 1.043 318 V CA -0.380 61.987 62.300 0.112 0.000 0.925 318 V CB 1.339 33.218 31.823 0.094 0.000 0.985 318 V HN 0.474 nan 8.190 nan 0.000 0.466 319 F N 4.846 124.884 119.950 0.147 0.000 2.384 319 F HA 0.410 4.937 4.527 0.000 0.000 0.359 319 F C 0.640 176.664 175.800 0.374 0.000 1.143 319 F CA -0.161 57.973 58.000 0.223 0.000 1.216 319 F CB 0.138 39.262 39.000 0.207 0.000 1.512 319 F HN 0.472 nan 8.300 nan 0.000 0.573 320 E N 3.349 123.623 120.200 0.124 0.000 2.319 320 E HA 0.216 4.566 4.350 0.000 0.000 0.268 320 E C -0.051 176.554 176.600 0.008 0.000 1.050 320 E CA 0.089 56.559 56.400 0.116 0.000 0.878 320 E CB 1.135 30.922 29.700 0.145 0.000 1.066 320 E HN 0.887 nan 8.360 nan 0.000 0.406 321 H N -1.441 117.625 119.070 -0.007 0.000 2.111 321 H HA 0.142 4.698 4.556 0.000 0.000 0.140 321 H C -2.111 173.192 175.328 -0.042 0.000 0.997 321 H CA -0.115 55.919 56.048 -0.024 0.000 0.591 321 H CB -0.860 28.903 29.762 0.002 0.000 0.517 321 H HN 0.290 nan 8.280 nan 0.000 0.374 322 P HA 0.127 nan 4.420 nan 0.000 0.221 322 P C 1.360 178.543 177.300 -0.195 0.000 1.150 322 P CA 2.596 65.543 63.100 -0.256 0.000 0.800 322 P CB 0.211 31.642 31.700 -0.450 0.000 0.787 323 G N -0.171 108.498 108.800 -0.219 0.000 2.554 323 G HA2 -0.373 3.587 3.960 0.000 0.000 0.253 323 G HA3 -0.373 3.587 3.960 0.000 0.000 0.253 323 G C 1.213 175.903 174.900 -0.350 0.000 1.172 323 G CA 0.316 45.318 45.100 -0.163 0.000 0.950 323 G HN 0.306 nan 8.290 nan 0.000 0.557 324 R N 0.353 120.749 120.500 -0.174 0.000 2.096 324 R HA -0.113 4.227 4.340 0.000 0.000 0.240 324 R C 2.426 178.793 176.300 0.110 0.000 1.139 324 R CA 2.317 58.382 56.100 -0.057 0.000 0.952 324 R CB -0.457 29.779 30.300 -0.105 0.000 0.854 324 R HN 0.591 nan 8.270 nan 0.000 0.436 325 E N -0.473 119.713 120.200 -0.022 0.000 2.118 325 E HA -0.160 4.190 4.350 0.000 0.000 0.195 325 E C 1.547 178.266 176.600 0.199 0.000 0.992 325 E CA 2.020 58.504 56.400 0.141 0.000 0.804 325 E CB 0.128 29.831 29.700 0.005 0.000 0.741 325 E HN 0.637 nan 8.360 nan 0.000 0.458 326 T N -2.928 111.507 114.554 -0.197 0.000 2.985 326 T HA 0.046 4.396 4.350 0.000 0.000 0.254 326 T C 1.576 175.985 174.700 -0.486 0.000 1.021 326 T CA -0.338 61.405 62.100 -0.596 0.000 0.957 326 T CB -0.409 67.598 68.868 -1.435 0.000 1.047 326 T HN -0.013 nan 8.240 nan 0.000 0.511 327 F N 3.194 122.873 119.950 -0.452 0.000 2.171 327 F HA 0.167 4.694 4.527 0.000 0.000 0.300 327 F C 2.374 177.968 175.800 -0.343 0.000 1.090 327 F CA 1.344 59.091 58.000 -0.422 0.000 1.293 327 F CB -0.735 37.910 39.000 -0.593 0.000 1.013 327 F HN 0.276 nan 8.300 nan 0.000 0.486 328 G N -0.545 108.115 108.800 -0.233 0.000 2.442 328 G HA2 -0.241 3.720 3.960 0.000 0.000 0.219 328 G HA3 -0.241 3.720 3.960 0.000 0.000 0.219 328 G C 1.798 175.962 174.900 -1.227 0.000 1.141 328 G CA 0.810 45.583 45.100 -0.545 0.000 0.763 328 G HN 0.566 nan 8.290 nan 0.000 0.554 329 A N 0.443 122.648 122.820 -1.026 0.000 1.930 329 A HA 0.149 4.469 4.320 0.000 0.000 0.215 329 A C 2.682 180.020 177.584 -0.410 0.000 1.176 329 A CA 1.945 53.424 52.037 -0.930 0.000 0.632 329 A CB -0.462 17.805 19.000 -1.222 0.000 0.819 329 A HN 0.282 nan 8.150 nan 0.000 0.445 330 S N -0.289 115.218 115.700 -0.323 0.000 2.370 330 S HA -0.140 4.330 4.470 0.000 0.000 0.226 330 S C 1.896 176.290 174.600 -0.344 0.000 1.033 330 S CA 1.538 59.649 58.200 -0.149 0.000 1.011 330 S CB -0.407 62.707 63.200 -0.143 0.000 0.852 330 S HN 0.335 nan 8.310 nan 0.000 0.457 331 V N 1.039 120.606 119.914 -0.577 0.000 2.358 331 V HA -0.131 3.989 4.120 0.000 0.000 0.246 331 V C 1.849 177.707 176.094 -0.393 0.000 1.047 331 V CA 1.713 63.706 62.300 -0.512 0.000 1.035 331 V CB -0.668 30.822 31.823 -0.556 0.000 0.658 331 V HN 0.512 nan 8.190 nan 0.000 0.452 332 F N 1.476 121.021 119.950 -0.676 0.000 2.134 332 F HA -0.171 4.356 4.527 0.000 0.000 0.299 332 F C 2.153 177.719 175.800 -0.389 0.000 1.097 332 F CA 2.094 59.679 58.000 -0.691 0.000 1.264 332 F CB -0.162 38.283 39.000 -0.924 0.000 1.001 332 F HN 0.103 nan 8.300 nan 0.000 0.479 333 V N -2.182 117.581 119.914 -0.251 0.000 3.461 333 V HA 0.110 4.230 4.120 0.000 0.000 0.267 333 V C 0.729 176.667 176.094 -0.261 0.000 1.186 333 V CA 0.574 62.728 62.300 -0.243 0.000 1.154 333 V CB -1.631 30.127 31.823 -0.108 0.000 0.802 333 V HN 0.190 nan 8.190 nan 0.000 0.474 334 T N 2.539 116.942 114.554 -0.250 0.000 2.916 334 T HA 0.205 4.555 4.350 0.000 0.000 0.303 334 T C 0.258 174.842 174.700 -0.193 0.000 1.025 334 T CA -0.034 61.951 62.100 -0.193 0.000 1.142 334 T CB 0.631 69.396 68.868 -0.171 0.000 0.947 334 T HN 0.612 nan 8.240 nan 0.000 0.544 335 R N 2.099 122.511 120.500 -0.147 0.000 2.756 335 R HA 0.032 4.373 4.340 0.000 0.000 0.264 335 R C 0.216 176.452 176.300 -0.108 0.000 1.026 335 R CA -0.131 55.895 56.100 -0.125 0.000 1.121 335 R CB 0.339 30.584 30.300 -0.093 0.000 0.999 335 R HN 0.555 nan 8.270 nan 0.000 0.449 336 K N 1.652 121.993 120.400 -0.097 0.000 2.504 336 K HA -0.105 4.215 4.320 0.000 0.000 0.278 336 K C 0.720 177.288 176.600 -0.054 0.000 1.025 336 K CA 1.406 57.650 56.287 -0.072 0.000 1.093 336 K CB 0.210 32.673 32.500 -0.062 0.000 0.873 336 K HN 0.939 nan 8.250 nan 0.000 0.483 337 G N 2.175 110.950 108.800 -0.041 0.000 2.159 337 G HA2 -0.242 3.719 3.960 0.000 0.000 0.256 337 G HA3 -0.242 3.719 3.960 0.000 0.000 0.256 337 G C 0.455 175.337 174.900 -0.030 0.000 0.977 337 G CA -0.020 45.064 45.100 -0.026 0.000 0.652 337 G HN 0.866 nan 8.290 nan 0.000 0.531 338 G N -1.282 107.491 108.800 -0.046 0.000 2.557 338 G HA2 0.631 4.591 3.960 0.000 0.000 0.292 338 G HA3 0.631 4.591 3.960 0.000 0.000 0.292 338 G C -0.273 174.601 174.900 -0.043 0.000 1.237 338 G CA 0.478 45.549 45.100 -0.048 0.000 0.978 338 G HN 0.596 nan 8.290 nan 0.000 0.498 339 T N 0.083 114.615 114.554 -0.036 0.000 2.841 339 T HA 0.478 4.828 4.350 0.000 0.000 0.283 339 T C -0.603 174.080 174.700 -0.029 0.000 1.000 339 T CA -0.026 62.059 62.100 -0.024 0.000 0.977 339 T CB 1.373 70.239 68.868 -0.004 0.000 0.979 339 T HN 0.265 nan 8.240 nan 0.000 0.446 340 I N 2.408 122.955 120.570 -0.039 0.000 2.339 340 I HA 0.389 4.559 4.170 0.000 0.000 0.290 340 I C 0.574 176.710 176.117 0.032 0.000 0.994 340 I CA -0.274 61.010 61.300 -0.027 0.000 1.191 340 I CB 1.744 39.666 38.000 -0.131 0.000 1.343 340 I HN 0.468 nan 8.210 nan 0.000 0.458 341 T N 4.277 118.859 114.554 0.047 0.000 2.824 341 T HA 0.592 4.942 4.350 0.000 0.000 0.280 341 T C -0.558 174.137 174.700 -0.009 0.000 0.995 341 T CA -0.321 61.793 62.100 0.023 0.000 1.009 341 T CB 0.789 69.670 68.868 0.022 0.000 0.955 341 T HN 0.654 nan 8.240 nan 0.000 0.452 342 T N 2.555 117.108 114.554 -0.001 0.000 2.881 342 T HA 0.440 4.790 4.350 0.000 0.000 0.290 342 T C 0.740 175.411 174.700 -0.047 0.000 1.000 342 T CA -0.638 61.461 62.100 -0.001 0.000 0.978 342 T CB 0.222 69.157 68.868 0.112 0.000 0.997 342 T HN 0.880 nan 8.240 nan 0.000 0.443 343 C N 3.312 122.568 119.300 -0.073 0.000 3.491 343 C HA 0.904 5.365 4.460 0.000 0.000 0.298 343 C C 0.596 175.564 174.990 -0.036 0.000 1.424 343 C CA 0.288 59.268 59.018 -0.062 0.000 1.772 343 C CB -1.368 26.302 27.740 -0.116 0.000 2.447 343 C HN 1.047 nan 8.230 nan 0.000 0.670 344 A N 0.111 122.928 122.820 -0.004 0.000 2.540 344 A HA 0.750 5.070 4.320 0.000 0.000 0.291 344 A C -0.570 177.040 177.584 0.044 0.000 1.083 344 A CA 0.078 52.123 52.037 0.012 0.000 0.650 344 A CB 0.148 19.167 19.000 0.032 0.000 1.292 344 A HN 0.432 nan 8.150 nan 0.000 0.435 345 S N 0.424 116.149 115.700 0.042 0.000 2.512 345 S HA 0.236 4.706 4.470 0.000 0.000 0.161 345 S C 0.949 175.566 174.600 0.028 0.000 1.383 345 S CA 0.303 58.550 58.200 0.080 0.000 1.248 345 S CB 0.298 63.574 63.200 0.128 0.000 1.488 345 S HN 1.284 nan 8.310 nan 0.000 0.382 346 T N -0.570 113.985 114.554 0.002 0.000 2.833 346 T HA -0.142 4.208 4.350 0.000 0.000 0.269 346 T C 2.015 176.677 174.700 -0.065 0.000 1.054 346 T CA 1.782 63.857 62.100 -0.042 0.000 1.135 346 T CB -0.407 68.421 68.868 -0.067 0.000 0.869 346 T HN 0.512 nan 8.240 nan 0.000 0.466 347 S N 0.751 116.405 115.700 -0.078 0.000 2.561 347 S HA 0.461 4.931 4.470 0.000 0.000 0.225 347 S C 0.998 175.513 174.600 -0.141 0.000 0.977 347 S CA 0.062 58.195 58.200 -0.111 0.000 0.926 347 S CB -0.559 62.564 63.200 -0.129 0.000 0.769 347 S HN 1.387 nan 8.310 nan 0.000 0.533 348 G N 0.607 109.339 108.800 -0.113 0.000 2.326 348 G HA2 0.173 4.133 3.960 0.000 0.000 0.299 348 G HA3 0.173 4.133 3.960 0.000 0.000 0.299 348 G C -0.348 174.496 174.900 -0.094 0.000 1.643 348 G CA -0.343 44.639 45.100 -0.197 0.000 0.916 348 G HN 0.496 nan 8.290 nan 0.000 0.700 349 Y N 0.133 120.407 120.300 -0.044 0.000 2.523 349 Y HA 0.524 5.074 4.550 0.000 0.000 0.279 349 Y C 1.422 177.265 175.900 -0.094 0.000 1.139 349 Y CA -0.464 57.581 58.100 -0.093 0.000 1.296 349 Y CB 0.328 38.707 38.460 -0.136 0.000 1.045 349 Y HN 0.274 nan 8.280 nan 0.000 0.538 350 M N 3.318 122.862 119.600 -0.095 0.000 2.383 350 M HA 0.135 4.615 4.480 0.000 0.000 0.337 350 M C -0.793 175.609 176.300 0.170 0.000 1.422 350 M CA -0.031 55.287 55.300 0.030 0.000 1.333 350 M CB -1.094 31.471 32.600 -0.058 0.000 1.488 350 M HN 0.370 nan 8.290 nan 0.000 0.454 351 H N 1.392 120.457 119.070 -0.008 0.000 2.646 351 H HA 0.263 4.819 4.556 0.000 0.000 0.325 351 H C -0.166 175.306 175.328 0.240 0.000 1.075 351 H CA -0.196 55.868 56.048 0.028 0.000 1.421 351 H CB 1.569 31.131 29.762 -0.332 0.000 1.461 351 H HN 0.531 nan 8.280 nan 0.000 0.525 352 E N 3.861 124.357 120.200 0.493 0.000 2.210 352 E HA 0.221 4.572 4.350 0.000 0.000 0.266 352 E C -1.583 175.317 176.600 0.500 0.000 0.883 352 E CA -0.815 55.854 56.400 0.449 0.000 0.761 352 E CB 1.496 31.462 29.700 0.442 0.000 1.156 352 E HN 0.596 nan 8.360 nan 0.000 0.412 353 Y N 0.799 121.271 120.300 0.287 0.000 2.638 353 Y HA 0.423 4.973 4.550 0.000 0.000 0.335 353 Y C -1.265 174.760 175.900 0.208 0.000 1.155 353 Y CA -1.315 56.901 58.100 0.193 0.000 1.046 353 Y CB 1.197 39.763 38.460 0.176 0.000 1.303 353 Y HN 0.227 nan 8.280 nan 0.000 0.460 354 D N 2.047 122.567 120.400 0.200 0.000 2.380 354 D HA 0.086 4.726 4.640 0.000 0.000 0.230 354 D C 0.326 176.741 176.300 0.191 0.000 1.154 354 D CA 0.201 54.330 54.000 0.214 0.000 0.859 354 D CB 0.666 41.802 40.800 0.561 0.000 1.045 354 D HN 0.875 nan 8.370 nan 0.000 0.495 355 N N 3.600 122.290 118.700 -0.017 0.000 2.364 355 N HA -0.126 4.614 4.740 0.000 0.000 0.183 355 N C 1.393 177.026 175.510 0.204 0.000 1.022 355 N CA 0.398 53.588 53.050 0.233 0.000 0.883 355 N CB 0.265 38.902 38.487 0.250 0.000 0.965 355 N HN 0.373 nan 8.380 nan 0.000 0.438 356 R N -0.396 120.019 120.500 -0.141 0.000 2.103 356 R HA -0.179 4.161 4.340 0.000 0.000 0.242 356 R C 1.480 177.356 176.300 -0.707 0.000 1.142 356 R CA 1.656 57.262 56.100 -0.825 0.000 0.960 356 R CB -0.319 29.550 30.300 -0.718 0.000 0.858 356 R HN 0.410 nan 8.270 nan 0.000 0.439 357 Y N -0.423 119.779 120.300 -0.163 0.000 2.571 357 Y HA -0.077 4.473 4.550 0.000 0.000 0.294 357 Y C 1.897 177.720 175.900 -0.128 0.000 1.141 357 Y CA 0.516 58.526 58.100 -0.150 0.000 1.308 357 Y CB 0.013 38.421 38.460 -0.087 0.000 1.002 357 Y HN 0.068 nan 8.280 nan 0.000 0.551 358 L N -1.289 119.990 121.223 0.092 0.000 2.269 358 L HA 0.031 4.371 4.340 0.000 0.000 0.200 358 L C 2.203 179.156 176.870 0.139 0.000 1.069 358 L CA 0.778 55.698 54.840 0.133 0.000 0.804 358 L CB -0.459 41.769 42.059 0.282 0.000 0.987 358 L HN 0.353 nan 8.230 nan 0.000 0.468 359 W N 0.124 121.468 121.300 0.074 0.000 2.443 359 W HA -0.037 4.623 4.660 0.000 0.000 0.296 359 W C 1.791 178.318 176.519 0.012 0.000 1.202 359 W CA 1.052 58.421 57.345 0.040 0.000 1.312 359 W CB -0.691 28.793 29.460 0.040 0.000 1.120 359 W HN -0.005 nan 8.180 nan 0.000 0.536 360 M N 0.877 120.079 119.600 -0.663 0.000 2.394 360 M HA -0.040 4.440 4.480 0.000 0.000 0.264 360 M C 1.324 177.510 176.300 -0.190 0.000 1.073 360 M CA 1.456 56.469 55.300 -0.478 0.000 1.111 360 M CB -0.266 31.927 32.600 -0.679 0.000 1.401 360 M HN -0.050 nan 8.290 nan 0.000 0.448 361 S N -0.106 115.505 115.700 -0.147 0.000 2.568 361 S HA 0.315 4.786 4.470 0.000 0.000 0.232 361 S C 0.479 175.059 174.600 -0.033 0.000 0.975 361 S CA -0.326 57.825 58.200 -0.081 0.000 0.949 361 S CB 0.045 63.192 63.200 -0.089 0.000 0.829 361 S HN 0.407 nan 8.310 nan 0.000 0.479 362 L N 1.008 122.237 121.223 0.009 0.000 3.634 362 L HA -0.256 4.084 4.340 0.000 0.000 0.423 362 L C 0.258 177.140 176.870 0.021 0.000 1.253 362 L CA 0.756 55.620 54.840 0.040 0.000 0.885 362 L CB -1.602 40.476 42.059 0.030 0.000 1.789 362 L HN 0.242 nan 8.230 nan 0.000 0.904 363 K N -0.037 120.373 120.400 0.016 0.000 2.127 363 K HA 0.752 5.073 4.320 0.000 0.000 0.240 363 K C 0.241 176.847 176.600 0.010 0.000 1.024 363 K CA -0.932 55.349 56.287 -0.009 0.000 0.918 363 K CB 1.200 33.673 32.500 -0.045 0.000 1.108 363 K HN 0.105 nan 8.250 nan 0.000 0.485 364 R N 0.859 121.353 120.500 -0.011 0.000 2.574 364 R HA 0.373 4.713 4.340 0.000 0.000 0.288 364 R C -1.348 174.944 176.300 -0.014 0.000 1.004 364 R CA -0.422 55.680 56.100 0.003 0.000 0.895 364 R CB 1.007 31.309 30.300 0.005 0.000 1.191 364 R HN 0.524 nan 8.270 nan 0.000 0.444 365 I N 5.577 126.149 120.570 0.004 0.000 2.339 365 I HA 0.367 4.537 4.170 0.000 0.000 0.290 365 I C -0.249 175.895 176.117 0.044 0.000 0.994 365 I CA -0.476 60.842 61.300 0.031 0.000 1.191 365 I CB 1.600 39.653 38.000 0.088 0.000 1.343 365 I HN 0.431 nan 8.210 nan 0.000 0.458 366 I N 5.235 125.830 120.570 0.041 0.000 2.362 366 I HA 0.395 4.566 4.170 0.000 0.000 0.289 366 I C 0.647 176.780 176.117 0.025 0.000 0.994 366 I CA -0.452 60.866 61.300 0.029 0.000 1.158 366 I CB 1.748 39.761 38.000 0.021 0.000 1.315 366 I HN 0.641 nan 8.210 nan 0.000 0.451 367 G N 3.659 112.469 108.800 0.016 0.000 2.353 367 G HA2 0.443 4.404 3.960 0.000 0.000 0.284 367 G HA3 0.443 4.404 3.960 0.000 0.000 0.284 367 G C -0.624 174.286 174.900 0.017 0.000 1.172 367 G CA -0.106 44.995 45.100 0.001 0.000 0.854 367 G HN 0.502 nan 8.290 nan 0.000 0.485 368 S N 0.793 116.503 115.700 0.017 0.000 2.569 368 S HA 0.673 5.143 4.470 0.000 0.000 0.280 368 S C -1.319 173.346 174.600 0.108 0.000 1.111 368 S CA -0.793 57.439 58.200 0.053 0.000 0.887 368 S CB 1.604 64.819 63.200 0.024 0.000 1.095 368 S HN 0.765 nan 8.310 nan 0.000 0.476 369 H N 2.491 121.559 119.070 -0.002 0.000 3.179 369 H HA 0.348 4.904 4.556 0.000 0.000 0.331 369 H C -0.393 175.006 175.328 0.119 0.000 1.013 369 H CA -0.512 55.531 56.048 -0.008 0.000 1.430 369 H CB 0.284 30.097 29.762 0.084 0.000 1.895 369 H HN 0.714 nan 8.280 nan 0.000 0.468 370 F N 1.486 121.341 119.950 -0.157 0.000 2.169 370 F HA -0.300 4.227 4.527 0.000 0.000 0.314 370 F C 0.444 176.239 175.800 -0.009 0.000 0.318 370 F CA 1.781 59.710 58.000 -0.118 0.000 0.904 370 F CB -1.415 37.454 39.000 -0.218 0.000 4.078 370 F HN 0.680 nan 8.300 nan 0.000 0.173 371 A N -0.168 122.785 122.820 0.223 0.000 2.589 371 A HA 0.604 4.924 4.320 0.000 0.000 0.296 371 A C -0.906 176.720 177.584 0.069 0.000 1.062 371 A CA -0.307 51.809 52.037 0.132 0.000 0.686 371 A CB 1.045 20.116 19.000 0.118 0.000 1.282 371 A HN 1.128 nan 8.150 nan 0.000 0.404 372 N N 0.094 118.833 118.700 0.065 0.000 2.354 372 N HA 0.126 4.866 4.740 0.000 0.000 0.246 372 N C 0.630 176.139 175.510 -0.001 0.000 1.285 372 N CA -0.116 52.958 53.050 0.040 0.000 0.925 372 N CB 0.113 38.638 38.487 0.063 0.000 1.174 372 N HN 0.641 nan 8.380 nan 0.000 0.478 373 Y N -0.124 120.074 120.300 -0.171 0.000 2.224 373 Y HA -0.100 4.450 4.550 0.000 0.000 0.289 373 Y C 2.410 178.287 175.900 -0.039 0.000 1.146 373 Y CA 1.490 59.460 58.100 -0.217 0.000 1.182 373 Y CB -0.391 38.060 38.460 -0.015 0.000 0.983 373 Y HN 0.733 nan 8.280 nan 0.000 0.524 374 R N 0.318 120.818 120.500 -0.001 0.000 2.073 374 R HA -0.174 4.166 4.340 0.000 0.000 0.234 374 R C 2.131 178.440 176.300 0.015 0.000 1.134 374 R CA 1.940 58.004 56.100 -0.061 0.000 0.952 374 R CB -0.204 30.062 30.300 -0.057 0.000 0.850 374 R HN 0.412 nan 8.270 nan 0.000 0.433 375 E N -0.004 120.227 120.200 0.051 0.000 2.058 375 E HA -0.209 4.141 4.350 0.000 0.000 0.194 375 E C 1.985 178.505 176.600 -0.133 0.000 0.997 375 E CA 1.490 57.939 56.400 0.081 0.000 0.801 375 E CB -0.179 29.653 29.700 0.219 0.000 0.746 375 E HN 0.488 nan 8.360 nan 0.000 0.450 376 A N 1.461 124.257 122.820 -0.041 0.000 1.877 376 A HA -0.201 4.119 4.320 0.000 0.000 0.216 376 A C 1.949 179.523 177.584 -0.017 0.000 1.186 376 A CA 1.189 53.202 52.037 -0.041 0.000 0.620 376 A CB -1.025 17.933 19.000 -0.070 0.000 0.822 376 A HN 0.569 nan 8.150 nan 0.000 0.443 377 W N 1.025 122.238 121.300 -0.144 0.000 2.350 377 W HA -0.157 4.503 4.660 0.000 0.000 0.289 377 W C 1.675 178.082 176.519 -0.186 0.000 1.215 377 W CA 1.964 59.223 57.345 -0.144 0.000 1.236 377 W CB -0.219 29.092 29.460 -0.248 0.000 1.130 377 W HN 0.576 nan 8.180 nan 0.000 0.541 378 E N -0.040 120.132 120.200 -0.048 0.000 2.072 378 E HA -0.106 4.244 4.350 0.000 0.000 0.190 378 E C 2.460 178.790 176.600 -0.451 0.000 0.982 378 E CA 1.155 57.419 56.400 -0.227 0.000 0.803 378 E CB -0.404 29.108 29.700 -0.314 0.000 0.755 378 E HN 0.148 nan 8.360 nan 0.000 0.453 379 A N 1.553 123.956 122.820 -0.694 0.000 1.902 379 A HA -0.262 4.058 4.320 0.000 0.000 0.217 379 A C 1.947 179.463 177.584 -0.112 0.000 1.181 379 A CA 1.990 53.809 52.037 -0.363 0.000 0.623 379 A CB -0.661 18.209 19.000 -0.215 0.000 0.818 379 A HN 0.210 nan 8.150 nan 0.000 0.443 380 N N -0.539 118.057 118.700 -0.173 0.000 2.216 380 N HA -0.148 4.592 4.740 0.000 0.000 0.183 380 N C 1.853 177.254 175.510 -0.182 0.000 1.017 380 N CA 1.379 54.325 53.050 -0.173 0.000 0.861 380 N CB -0.297 38.053 38.487 -0.229 0.000 0.986 380 N HN 0.494 nan 8.380 nan 0.000 0.428 381 R N 0.073 120.445 120.500 -0.212 0.000 2.105 381 R HA -0.054 4.286 4.340 0.000 0.000 0.239 381 R C 1.776 178.046 176.300 -0.051 0.000 1.135 381 R CA 1.174 57.193 56.100 -0.135 0.000 0.967 381 R CB -0.245 30.012 30.300 -0.071 0.000 0.861 381 R HN 0.302 nan 8.270 nan 0.000 0.442 382 L N 0.414 121.625 121.223 -0.020 0.000 2.156 382 L HA -0.135 4.205 4.340 0.000 0.000 0.208 382 L C 2.269 179.113 176.870 -0.043 0.000 1.095 382 L CA 0.502 55.356 54.840 0.023 0.000 0.770 382 L CB -0.262 41.900 42.059 0.171 0.000 0.914 382 L HN 0.221 nan 8.230 nan 0.000 0.439 383 I N 0.355 120.897 120.570 -0.046 0.000 2.142 383 I HA -0.278 3.892 4.170 0.000 0.000 0.240 383 I C 2.842 178.990 176.117 0.051 0.000 1.078 383 I CA 1.662 62.935 61.300 -0.045 0.000 1.343 383 I CB -1.400 36.569 38.000 -0.051 0.000 1.046 383 I HN 0.201 nan 8.210 nan 0.000 0.405 384 A N 0.682 123.521 122.820 0.031 0.000 1.978 384 A HA -0.193 4.127 4.320 0.000 0.000 0.220 384 A C 2.202 179.814 177.584 0.045 0.000 1.170 384 A CA 1.429 53.521 52.037 0.093 0.000 0.636 384 A CB -0.424 18.572 19.000 -0.007 0.000 0.810 384 A HN 0.324 nan 8.150 nan 0.000 0.448 385 K N -1.498 118.886 120.400 -0.027 0.000 2.459 385 K HA 0.089 4.409 4.320 0.000 0.000 0.193 385 K C 1.160 177.664 176.600 -0.161 0.000 1.030 385 K CA 0.722 56.971 56.287 -0.064 0.000 1.026 385 K CB -0.150 32.332 32.500 -0.031 0.000 0.809 385 K HN 0.764 nan 8.250 nan 0.000 0.504 386 G N 2.053 110.693 108.800 -0.266 0.000 2.143 386 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 386 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 386 G C 0.872 175.441 174.900 -0.551 0.000 0.991 386 G CA 0.267 45.016 45.100 -0.584 0.000 0.689 386 G HN 0.174 nan 8.290 nan 0.000 0.522 387 R N -0.666 119.629 120.500 -0.341 0.000 2.127 387 R HA 0.252 4.592 4.340 0.000 0.000 0.217 387 R C 1.142 177.186 176.300 -0.428 0.000 1.074 387 R CA 0.853 56.794 56.100 -0.265 0.000 0.991 387 R CB 0.062 30.307 30.300 -0.092 0.000 0.895 387 R HN 0.492 nan 8.270 nan 0.000 0.450 388 I N 1.238 121.502 120.570 -0.511 0.000 2.608 388 I HA 0.271 4.441 4.170 0.000 0.000 0.295 388 I C -0.097 175.670 176.117 -0.583 0.000 1.049 388 I CA -0.857 60.138 61.300 -0.508 0.000 1.063 388 I CB 1.815 39.594 38.000 -0.368 0.000 1.248 388 I HN 0.021 nan 8.210 nan 0.000 0.424 389 H N 4.636 123.676 119.070 -0.049 0.000 2.569 389 H HA 0.437 4.993 4.556 0.000 0.000 0.357 389 H C -2.419 172.928 175.328 0.032 0.000 1.153 389 H CA -1.766 54.280 56.048 -0.005 0.000 1.193 389 H CB 2.065 31.823 29.762 -0.007 0.000 1.602 389 H HN 0.268 nan 8.280 nan 0.000 0.523 390 P HA 0.004 nan 4.420 nan 0.000 0.272 390 P C 0.329 177.614 177.300 -0.026 0.000 1.230 390 P CA -0.217 62.971 63.100 0.147 0.000 0.788 390 P CB 0.764 32.508 31.700 0.073 0.000 0.949 391 T N -1.675 112.764 114.554 -0.190 0.000 3.374 391 T HA 0.329 4.679 4.350 0.000 0.000 0.267 391 T C 0.488 174.967 174.700 -0.367 0.000 0.996 391 T CA -0.546 61.197 62.100 -0.594 0.000 0.977 391 T CB -0.882 67.100 68.868 -1.477 0.000 1.149 391 T HN 0.152 nan 8.240 nan 0.000 0.517 392 L N 2.554 123.714 121.223 -0.105 0.000 2.513 392 L HA 0.167 4.507 4.340 0.000 0.000 0.272 392 L C 1.655 178.532 176.870 0.010 0.000 1.187 392 L CA -0.124 54.688 54.840 -0.046 0.000 0.895 392 L CB 0.671 42.719 42.059 -0.017 0.000 1.147 392 L HN 0.589 nan 8.230 nan 0.000 0.483 393 S N 1.310 117.008 115.700 -0.002 0.000 2.502 393 S HA 0.161 4.631 4.470 0.000 0.000 0.215 393 S C 0.251 174.772 174.600 -0.132 0.000 1.009 393 S CA -0.271 57.943 58.200 0.022 0.000 0.908 393 S CB 0.443 63.701 63.200 0.098 0.000 0.801 393 S HN 0.552 nan 8.310 nan 0.000 0.505 394 K N 0.468 120.755 120.400 -0.188 0.000 2.583 394 K HA 0.579 4.899 4.320 0.000 0.000 0.260 394 K C -2.218 174.265 176.600 -0.196 0.000 0.931 394 K CA -0.346 55.759 56.287 -0.303 0.000 0.849 394 K CB 1.943 34.066 32.500 -0.628 0.000 1.347 394 K HN 0.018 nan 8.250 nan 0.000 0.425 395 V N 4.448 124.220 119.914 -0.235 0.000 2.588 395 V HA 0.576 4.696 4.120 0.000 0.000 0.304 395 V C -1.157 174.788 176.094 -0.247 0.000 1.042 395 V CA -0.743 61.479 62.300 -0.131 0.000 0.877 395 V CB 1.446 33.232 31.823 -0.061 0.000 0.996 395 V HN 0.701 nan 8.190 nan 0.000 0.425 396 Y N 1.246 121.540 120.300 -0.009 0.000 2.509 396 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 396 Y C 0.938 176.843 175.900 0.007 0.000 1.038 396 Y CA -0.562 57.540 58.100 0.003 0.000 1.089 396 Y CB 2.163 40.628 38.460 0.009 0.000 1.241 396 Y HN 0.754 nan 8.280 nan 0.000 0.468 397 S N 1.211 117.022 115.700 0.184 0.000 2.600 397 S HA 0.061 4.532 4.470 0.000 0.000 0.265 397 S C 0.929 175.590 174.600 0.101 0.000 1.325 397 S CA -0.647 57.619 58.200 0.111 0.000 1.002 397 S CB 0.710 63.959 63.200 0.081 0.000 0.921 397 S HN 0.744 nan 8.310 nan 0.000 0.554 398 L N 1.312 122.573 121.223 0.063 0.000 2.042 398 L HA -0.108 4.232 4.340 0.000 0.000 0.210 398 L C 2.324 179.213 176.870 0.030 0.000 1.076 398 L CA 2.020 56.887 54.840 0.045 0.000 0.749 398 L CB -1.233 40.849 42.059 0.039 0.000 0.893 398 L HN 0.903 nan 8.230 nan 0.000 0.432 399 E N -1.375 118.845 120.200 0.034 0.000 2.347 399 E HA -0.127 4.223 4.350 0.000 0.000 0.196 399 E C 0.609 177.213 176.600 0.006 0.000 1.008 399 E CA 0.916 57.328 56.400 0.018 0.000 0.852 399 E CB -0.158 29.556 29.700 0.023 0.000 0.783 399 E HN 0.486 nan 8.360 nan 0.000 0.505 400 D N 0.142 120.557 120.400 0.024 0.000 2.388 400 D HA 0.045 4.685 4.640 0.000 0.000 0.221 400 D C 0.811 177.027 176.300 -0.141 0.000 1.133 400 D CA 0.185 54.179 54.000 -0.010 0.000 0.831 400 D CB 0.387 41.268 40.800 0.134 0.000 0.962 400 D HN 0.007 nan 8.370 nan 0.000 0.502 401 T N -0.415 114.081 114.554 -0.096 0.000 2.803 401 T HA -0.112 4.238 4.350 0.000 0.000 0.269 401 T C 2.068 176.667 174.700 -0.168 0.000 1.052 401 T CA 1.354 63.376 62.100 -0.130 0.000 1.136 401 T CB -0.181 68.647 68.868 -0.067 0.000 0.864 401 T HN 0.312 nan 8.240 nan 0.000 0.467 402 G N 1.060 109.774 108.800 -0.143 0.000 2.446 402 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 402 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 402 G C 1.542 176.358 174.900 -0.141 0.000 1.168 402 G CA 1.198 46.219 45.100 -0.132 0.000 0.771 402 G HN 0.448 nan 8.290 nan 0.000 0.551 403 Q N 0.757 120.427 119.800 -0.216 0.000 2.079 403 Q HA 0.165 4.505 4.340 0.000 0.000 0.200 403 Q C 2.675 178.462 176.000 -0.356 0.000 0.974 403 Q CA 1.906 57.565 55.803 -0.240 0.000 0.840 403 Q CB -0.692 27.898 28.738 -0.247 0.000 0.898 403 Q HN 0.361 nan 8.270 nan 0.000 0.430 404 A N 0.580 122.964 122.820 -0.726 0.000 1.883 404 A HA -0.132 4.188 4.320 0.000 0.000 0.217 404 A C 2.343 179.829 177.584 -0.163 0.000 1.186 404 A CA 2.240 53.920 52.037 -0.595 0.000 0.624 404 A CB -1.399 17.318 19.000 -0.472 0.000 0.822 404 A HN 0.553 nan 8.150 nan 0.000 0.444 405 A N -1.543 121.197 122.820 -0.133 0.000 1.908 405 A HA -0.171 4.149 4.320 0.000 0.000 0.218 405 A C 2.165 179.750 177.584 0.001 0.000 1.181 405 A CA 1.846 53.841 52.037 -0.069 0.000 0.627 405 A CB -0.919 18.025 19.000 -0.092 0.000 0.818 405 A HN 0.790 nan 8.150 nan 0.000 0.445 406 Y N 1.170 121.410 120.300 -0.100 0.000 2.128 406 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 406 Y C 1.978 177.897 175.900 0.031 0.000 1.154 406 Y CA 2.172 60.252 58.100 -0.033 0.000 1.149 406 Y CB -0.383 38.044 38.460 -0.056 0.000 0.976 406 Y HN 0.381 nan 8.280 nan 0.000 0.505 407 D N -0.341 120.121 120.400 0.104 0.000 2.126 407 D HA -0.229 4.411 4.640 0.000 0.000 0.190 407 D C 2.357 178.656 176.300 -0.001 0.000 1.001 407 D CA 2.139 56.178 54.000 0.066 0.000 0.841 407 D CB -0.630 40.327 40.800 0.261 0.000 0.949 407 D HN 0.314 nan 8.370 nan 0.000 0.446 408 V N 0.099 120.027 119.914 0.024 0.000 2.358 408 V HA -0.242 3.878 4.120 0.000 0.000 0.246 408 V C 2.225 178.339 176.094 0.033 0.000 1.047 408 V CA 1.804 64.107 62.300 0.004 0.000 1.035 408 V CB -0.607 31.177 31.823 -0.066 0.000 0.658 408 V HN 0.285 nan 8.190 nan 0.000 0.452 409 H N 0.994 119.997 119.070 -0.111 0.000 2.319 409 H HA -0.203 4.353 4.556 0.000 0.000 0.297 409 H C 2.185 177.410 175.328 -0.171 0.000 1.097 409 H CA 2.209 58.167 56.048 -0.150 0.000 1.285 409 H CB -0.059 29.569 29.762 -0.224 0.000 1.368 409 H HN 0.197 nan 8.280 nan 0.000 0.495 410 R N 0.463 120.772 120.500 -0.319 0.000 2.319 410 R HA 0.058 4.398 4.340 0.000 0.000 0.204 410 R C -0.176 176.005 176.300 -0.198 0.000 0.954 410 R CA 0.333 56.218 56.100 -0.359 0.000 1.066 410 R CB -0.284 29.751 30.300 -0.441 0.000 0.991 410 R HN 0.410 nan 8.270 nan 0.000 0.486 411 N N 0.635 119.274 118.700 -0.102 0.000 2.686 411 N HA -0.224 4.517 4.740 0.000 0.000 0.261 411 N C -0.100 175.384 175.510 -0.043 0.000 1.001 411 N CA 0.400 53.446 53.050 -0.006 0.000 0.764 411 N CB -0.463 38.041 38.487 0.028 0.000 0.898 411 N HN 0.172 nan 8.380 nan 0.000 0.544 412 L N -0.040 121.124 121.223 -0.099 0.000 2.162 412 L HA 0.069 4.409 4.340 0.000 0.000 0.205 412 L C 1.268 177.971 176.870 -0.279 0.000 1.086 412 L CA 1.560 56.264 54.840 -0.226 0.000 0.778 412 L CB -0.148 41.702 42.059 -0.349 0.000 0.928 412 L HN 0.408 nan 8.230 nan 0.000 0.446 413 H N -1.307 117.802 119.070 0.065 0.000 2.676 413 H HA 0.491 5.048 4.556 0.000 0.000 0.352 413 H C -0.293 175.093 175.328 0.096 0.000 1.193 413 H CA -0.834 55.263 56.048 0.081 0.000 1.243 413 H CB 1.180 30.995 29.762 0.088 0.000 1.751 413 H HN -0.061 nan 8.280 nan 0.000 0.567 414 Q N -0.234 119.737 119.800 0.285 0.000 2.180 414 Q HA 0.367 4.708 4.340 0.000 0.000 0.241 414 Q C 1.123 177.276 176.000 0.255 0.000 0.970 414 Q CA -0.087 55.885 55.803 0.281 0.000 0.919 414 Q CB 1.402 30.331 28.738 0.319 0.000 1.222 414 Q HN 0.985 nan 8.270 nan 0.000 0.482 415 G N 1.517 110.393 108.800 0.128 0.000 2.583 415 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 415 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 415 G C -0.520 174.296 174.900 -0.141 0.000 1.203 415 G CA 0.119 45.039 45.100 -0.299 0.000 0.987 415 G HN 0.434 nan 8.290 nan 0.000 0.554 416 K N 0.014 120.323 120.400 -0.153 0.000 2.203 416 K HA 0.657 4.977 4.320 0.000 0.000 0.251 416 K C -0.449 176.130 176.600 -0.034 0.000 0.944 416 K CA -0.641 55.610 56.287 -0.060 0.000 0.829 416 K CB 2.157 34.648 32.500 -0.016 0.000 1.125 416 K HN 0.516 nan 8.250 nan 0.000 0.430 417 V N 1.755 121.660 119.914 -0.014 0.000 2.347 417 V HA 0.438 4.558 4.120 0.000 0.000 0.280 417 V C 0.622 176.739 176.094 0.037 0.000 1.021 417 V CA -0.843 61.471 62.300 0.024 0.000 0.847 417 V CB 1.283 33.158 31.823 0.088 0.000 0.990 417 V HN 0.853 nan 8.190 nan 0.000 0.444 418 G N 3.295 112.121 108.800 0.045 0.000 2.461 418 G HA2 0.680 4.640 3.960 0.000 0.000 0.329 418 G HA3 0.680 4.640 3.960 0.000 0.000 0.329 418 G C -1.153 173.802 174.900 0.093 0.000 1.170 418 G CA -0.581 44.551 45.100 0.053 0.000 0.935 418 G HN 0.560 nan 8.290 nan 0.000 0.492 419 V N 1.040 121.002 119.914 0.080 0.000 2.623 419 V HA 0.329 4.449 4.120 0.000 0.000 0.304 419 V C -0.162 175.975 176.094 0.071 0.000 1.054 419 V CA -0.616 61.738 62.300 0.091 0.000 0.882 419 V CB 1.698 33.561 31.823 0.067 0.000 1.002 419 V HN 0.621 nan 8.190 nan 0.000 0.424 420 L N 3.633 124.898 121.223 0.071 0.000 2.319 420 L HA 0.328 4.668 4.340 0.000 0.000 0.280 420 L C 0.555 177.445 176.870 0.033 0.000 1.099 420 L CA -0.100 54.771 54.840 0.051 0.000 0.828 420 L CB 0.863 42.952 42.059 0.050 0.000 1.150 420 L HN 0.812 nan 8.230 nan 0.000 0.442 421 C N 2.382 121.686 119.300 0.006 0.000 4.828 421 C HA 0.108 4.568 4.460 0.000 0.000 0.245 421 C C 2.196 177.172 174.990 -0.023 0.000 1.813 421 C CA -0.307 58.712 59.018 0.001 0.000 1.498 421 C CB -0.294 27.446 27.740 -0.001 0.000 1.809 421 C HN 0.797 nan 8.230 nan 0.000 0.642 422 L N 1.353 122.530 121.223 -0.078 0.000 2.240 422 L HA 0.133 4.473 4.340 0.000 0.000 0.211 422 L C 1.396 178.204 176.870 -0.103 0.000 1.106 422 L CA 0.218 55.002 54.840 -0.093 0.000 0.793 422 L CB -0.568 41.405 42.059 -0.142 0.000 0.927 422 L HN 0.378 nan 8.230 nan 0.000 0.446 423 A N 1.249 123.989 122.820 -0.133 0.000 2.545 423 A HA 0.108 4.428 4.320 0.000 0.000 0.253 423 A C -1.338 176.243 177.584 -0.005 0.000 1.074 423 A CA -0.824 51.165 52.037 -0.080 0.000 0.760 423 A CB -0.248 18.735 19.000 -0.027 0.000 1.005 423 A HN 0.073 nan 8.150 nan 0.000 0.506 424 P HA -0.006 nan 4.420 nan 0.000 0.236 424 P C 0.035 177.356 177.300 0.034 0.000 1.177 424 P CA 0.982 64.095 63.100 0.022 0.000 0.773 424 P CB 0.129 31.842 31.700 0.022 0.000 0.878 425 E N -1.627 118.604 120.200 0.051 0.000 2.429 425 E HA 0.305 4.655 4.350 0.000 0.000 0.280 425 E C -1.136 175.506 176.600 0.070 0.000 1.068 425 E CA -0.990 55.440 56.400 0.050 0.000 0.837 425 E CB 0.653 30.378 29.700 0.042 0.000 1.357 425 E HN -0.115 nan 8.360 nan 0.000 0.455 426 E N -0.342 119.889 120.200 0.051 0.000 2.408 426 E HA 0.320 4.670 4.350 0.000 0.000 0.259 426 E C 0.638 177.273 176.600 0.058 0.000 1.110 426 E CA 0.827 57.259 56.400 0.053 0.000 0.929 426 E CB 0.396 30.110 29.700 0.023 0.000 0.971 426 E HN 0.860 nan 8.360 nan 0.000 0.438 427 G N 1.194 110.026 108.800 0.053 0.000 2.162 427 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 427 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 427 G C 0.124 175.036 174.900 0.020 0.000 0.976 427 G CA 0.129 45.242 45.100 0.023 0.000 0.655 427 G HN 0.297 nan 8.290 nan 0.000 0.533 428 L N -0.745 120.527 121.223 0.081 0.000 2.421 428 L HA 0.608 4.948 4.340 0.000 0.000 0.263 428 L C 1.742 178.524 176.870 -0.146 0.000 1.122 428 L CA 0.552 55.443 54.840 0.086 0.000 0.804 428 L CB 1.252 43.469 42.059 0.262 0.000 1.150 428 L HN 0.942 nan 8.230 nan 0.000 0.457 429 G N 1.076 109.724 108.800 -0.254 0.000 2.176 429 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 429 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 429 G C -0.061 174.497 174.900 -0.569 0.000 0.986 429 G CA -0.005 44.642 45.100 -0.756 0.000 0.643 429 G HN 0.619 nan 8.290 nan 0.000 0.522 430 V N 0.500 120.232 119.914 -0.303 0.000 2.555 430 V HA 0.711 4.831 4.120 0.000 0.000 0.286 430 V C 1.119 177.132 176.094 -0.136 0.000 1.044 430 V CA -0.054 62.124 62.300 -0.202 0.000 1.026 430 V CB 1.099 32.854 31.823 -0.114 0.000 0.981 430 V HN 0.237 nan 8.190 nan 0.000 0.480 431 R N 3.337 123.771 120.500 -0.110 0.000 2.476 431 R HA 0.349 4.689 4.340 0.000 0.000 0.276 431 R C -0.295 175.992 176.300 -0.021 0.000 0.941 431 R CA 0.067 56.129 56.100 -0.064 0.000 1.088 431 R CB 0.196 30.453 30.300 -0.071 0.000 1.216 431 R HN 0.863 nan 8.270 nan 0.000 0.533 432 D N 0.377 120.777 120.400 0.000 0.000 2.330 432 D HA 0.222 4.862 4.640 0.000 0.000 0.249 432 D C 0.489 176.809 176.300 0.033 0.000 1.306 432 D CA -0.202 53.812 54.000 0.023 0.000 0.956 432 D CB 0.804 41.630 40.800 0.045 0.000 1.261 432 D HN -0.186 nan 8.370 nan 0.000 0.544 433 R N 1.331 121.837 120.500 0.010 0.000 2.115 433 R HA 0.008 4.348 4.340 0.000 0.000 0.226 433 R C 1.753 178.053 176.300 0.001 0.000 1.100 433 R CA 0.796 56.900 56.100 0.006 0.000 0.980 433 R CB 0.379 30.676 30.300 -0.004 0.000 0.875 433 R HN 0.427 nan 8.270 nan 0.000 0.445 434 E N 1.249 121.444 120.200 -0.008 0.000 2.047 434 E HA -0.206 4.144 4.350 0.000 0.000 0.191 434 E C 1.851 178.422 176.600 -0.049 0.000 0.987 434 E CA 1.104 57.487 56.400 -0.028 0.000 0.799 434 E CB 0.158 29.841 29.700 -0.029 0.000 0.752 434 E HN 0.122 nan 8.360 nan 0.000 0.449 435 K N 0.744 121.124 120.400 -0.033 0.000 2.097 435 K HA -0.204 4.116 4.320 0.000 0.000 0.206 435 K C 2.355 178.946 176.600 -0.016 0.000 1.049 435 K CA 1.242 57.491 56.287 -0.064 0.000 0.933 435 K CB -0.100 32.380 32.500 -0.032 0.000 0.717 435 K HN -0.017 nan 8.250 nan 0.000 0.442 436 R N 0.264 120.815 120.500 0.085 0.000 2.073 436 R HA -0.121 4.219 4.340 0.000 0.000 0.234 436 R C 2.075 178.399 176.300 0.040 0.000 1.134 436 R CA 1.514 57.696 56.100 0.136 0.000 0.952 436 R CB -0.371 29.991 30.300 0.102 0.000 0.850 436 R HN 0.238 nan 8.270 nan 0.000 0.433 437 A N 0.582 123.393 122.820 -0.014 0.000 2.019 437 A HA -0.210 4.110 4.320 0.000 0.000 0.219 437 A C 2.061 179.590 177.584 -0.092 0.000 1.164 437 A CA 1.409 53.422 52.037 -0.040 0.000 0.644 437 A CB -0.507 18.470 19.000 -0.039 0.000 0.805 437 A HN 0.598 nan 8.150 nan 0.000 0.449 438 Q N -1.314 118.378 119.800 -0.180 0.000 2.124 438 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 438 Q C 1.088 176.869 176.000 -0.366 0.000 0.977 438 Q CA 1.505 57.103 55.803 -0.341 0.000 0.850 438 Q CB -0.036 28.364 28.738 -0.563 0.000 0.901 438 Q HN 0.820 nan 8.270 nan 0.000 0.429 439 H N -1.044 118.018 119.070 -0.014 0.000 2.755 439 H HA 0.042 4.598 4.556 0.000 0.000 0.273 439 H C 1.523 176.800 175.328 -0.085 0.000 1.055 439 H CA -0.105 55.916 56.048 -0.044 0.000 1.191 439 H CB 0.612 30.411 29.762 0.063 0.000 1.536 439 H HN 0.198 nan 8.280 nan 0.000 0.529 440 L N 1.574 122.819 121.223 0.038 0.000 1.997 440 L HA -0.200 4.140 4.340 0.000 0.000 0.216 440 L C 1.646 178.501 176.870 -0.024 0.000 1.074 440 L CA 1.915 56.763 54.840 0.013 0.000 0.763 440 L CB -0.292 41.767 42.059 -0.000 0.000 0.890 440 L HN 0.053 nan 8.230 nan 0.000 0.434 441 D N -0.532 119.844 120.400 -0.040 0.000 2.144 441 D HA -0.152 4.488 4.640 0.000 0.000 0.199 441 D C 2.151 178.404 176.300 -0.078 0.000 0.984 441 D CA 1.495 55.466 54.000 -0.049 0.000 0.834 441 D CB -0.153 40.621 40.800 -0.044 0.000 0.955 441 D HN 0.526 nan 8.370 nan 0.000 0.465 442 A N 0.688 123.418 122.820 -0.151 0.000 1.898 442 A HA -0.108 4.212 4.320 0.000 0.000 0.216 442 A C 2.378 179.824 177.584 -0.231 0.000 1.181 442 A CA 0.732 52.597 52.037 -0.287 0.000 0.620 442 A CB -0.679 17.901 19.000 -0.700 0.000 0.819 442 A HN 0.169 nan 8.150 nan 0.000 0.442 443 I N 0.244 120.707 120.570 -0.178 0.000 2.208 443 I HA -0.243 3.928 4.170 0.000 0.000 0.245 443 I C 1.165 177.298 176.117 0.026 0.000 1.097 443 I CA 1.148 62.437 61.300 -0.018 0.000 1.363 443 I CB -0.257 37.767 38.000 0.039 0.000 1.051 443 I HN 0.261 nan 8.210 nan 0.000 0.413 444 N N 0.542 119.248 118.700 0.010 0.000 2.314 444 N HA 0.052 4.792 4.740 0.000 0.000 0.200 444 N C 1.440 176.976 175.510 0.044 0.000 1.135 444 N CA 0.132 53.199 53.050 0.029 0.000 0.835 444 N CB 0.031 38.522 38.487 0.006 0.000 0.989 444 N HN 0.285 nan 8.380 nan 0.000 0.478 445 R N -0.291 120.245 120.500 0.061 0.000 2.103 445 R HA -0.095 4.246 4.340 0.000 0.000 0.242 445 R C 0.904 177.181 176.300 -0.040 0.000 1.142 445 R CA 1.445 57.547 56.100 0.004 0.000 0.960 445 R CB -0.217 30.089 30.300 0.010 0.000 0.858 445 R HN 0.162 nan 8.270 nan 0.000 0.439 446 F N 0.415 120.337 119.950 -0.047 0.000 2.780 446 F HA 0.066 4.593 4.527 0.000 0.000 0.299 446 F C 1.336 177.117 175.800 -0.033 0.000 1.146 446 F CA 0.267 58.244 58.000 -0.038 0.000 1.428 446 F CB 0.041 39.012 39.000 -0.048 0.000 1.115 446 F HN -0.201 nan 8.300 nan 0.000 0.583 447 R N 0.000 120.565 120.500 0.108 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.125 56.100 0.041 0.000 0.921 447 R CB 0.000 30.312 30.300 0.019 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535