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 3hzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTVKDILDAI QSKDATSADF AALQLPESYR AITVHKDETE MFAGLETRDK DATA SEQUENCE DPRKSIHLDE VPVPELGPGE ALVAVMASSV NYNSVWTSIF EPVSTFAFLE DATA SEQUENCE RYGKLSPLTK RHDLPYHIIG SDLAGVVLRT GPGVNAWQPG DEVVAHCLSV DATA SEQUENCE ELESPDGHDD TMLDPEQRIW GFETNFGGLA EIALVKTNQL MPKPKHLTWE DATA SEQUENCE EAAAPGLVNS TAYRQLVSRN GAAMKQGDNV LIWGASGGLG SYATQFALAG DATA SEQUENCE GANPICVVSS PQKAEICRSM GAEAIIDRNA EGYKFWKDEH TQDPKEWKRF DATA SEQUENCE GKRIRELTGG EDIDIVFEHP GRETFGASVY VTRKGGTITT CASTSGYMHE DATA SEQUENCE YDNRYLWMSL KRIIGSHFAN YREAYEANRL IAKGKIHPTL SKTYSLEETG DATA SEQUENCE QAAYDVHRNL HQGKVGVLCL APEEGLGVRD AEMRAQHIDA INRFRNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 T N 0.637 115.202 114.554 0.017 0.000 2.995 2 T HA 0.101 4.451 4.350 0.000 0.000 0.269 2 T C 1.620 176.328 174.700 0.012 0.000 1.091 2 T CA 2.498 64.606 62.100 0.012 0.000 1.128 2 T CB -0.763 68.114 68.868 0.015 0.000 0.891 2 T HN 1.163 nan 8.240 nan 0.000 0.492 3 V N 1.468 121.395 119.914 0.022 0.000 2.407 3 V HA -0.076 4.044 4.120 0.000 0.000 0.248 3 V C 2.868 178.968 176.094 0.010 0.000 1.055 3 V CA 1.446 63.759 62.300 0.021 0.000 1.049 3 V CB -0.706 31.141 31.823 0.040 0.000 0.662 3 V HN 0.371 nan 8.190 nan 0.000 0.455 4 K N 0.563 120.969 120.400 0.010 0.000 2.103 4 K HA -0.237 4.083 4.320 0.000 0.000 0.207 4 K C 1.789 178.387 176.600 -0.003 0.000 1.048 4 K CA 2.110 58.399 56.287 0.005 0.000 0.930 4 K CB -0.481 32.023 32.500 0.006 0.000 0.716 4 K HN 0.579 nan 8.250 nan 0.000 0.444 5 D N 0.346 120.741 120.400 -0.008 0.000 2.117 5 D HA -0.105 4.535 4.640 0.000 0.000 0.198 5 D C 1.960 178.241 176.300 -0.033 0.000 0.982 5 D CA 0.976 54.962 54.000 -0.023 0.000 0.828 5 D CB -0.186 40.598 40.800 -0.026 0.000 0.967 5 D HN 0.195 nan 8.370 nan 0.000 0.464 6 I N 0.263 120.823 120.570 -0.016 0.000 2.151 6 I HA -0.253 3.917 4.170 0.000 0.000 0.243 6 I C 2.241 178.369 176.117 0.019 0.000 1.080 6 I CA 0.687 61.990 61.300 0.005 0.000 1.339 6 I CB -0.248 37.763 38.000 0.019 0.000 1.039 6 I HN 0.045 nan 8.210 nan 0.000 0.409 7 L N 0.758 121.982 121.223 0.002 0.000 2.083 7 L HA -0.230 4.110 4.340 0.000 0.000 0.209 7 L C 1.933 178.813 176.870 0.017 0.000 1.083 7 L CA 1.969 56.809 54.840 0.001 0.000 0.752 7 L CB -0.800 41.253 42.059 -0.010 0.000 0.899 7 L HN 0.192 nan 8.230 nan 0.000 0.433 8 D N -0.020 120.381 120.400 0.000 0.000 2.117 8 D HA -0.149 4.491 4.640 0.000 0.000 0.197 8 D C 2.200 178.492 176.300 -0.014 0.000 0.987 8 D CA 1.522 55.519 54.000 -0.003 0.000 0.829 8 D CB -0.175 40.614 40.800 -0.020 0.000 0.961 8 D HN 0.505 nan 8.370 nan 0.000 0.460 9 A N 0.579 123.361 122.820 -0.064 0.000 1.972 9 A HA -0.119 4.201 4.320 0.000 0.000 0.219 9 A C 2.333 179.952 177.584 0.059 0.000 1.169 9 A CA 0.847 52.778 52.037 -0.178 0.000 0.635 9 A CB -0.605 18.097 19.000 -0.497 0.000 0.810 9 A HN 0.203 nan 8.150 nan 0.000 0.446 10 I N -0.888 119.797 120.570 0.192 0.000 2.353 10 I HA -0.216 3.954 4.170 0.000 0.000 0.248 10 I C 2.435 178.706 176.117 0.256 0.000 1.119 10 I CA 1.064 62.545 61.300 0.301 0.000 1.417 10 I CB -0.246 37.837 38.000 0.138 0.000 1.078 10 I HN 0.363 nan 8.210 nan 0.000 0.421 11 Q N -0.001 119.896 119.800 0.163 0.000 2.425 11 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 11 Q C 1.010 177.078 176.000 0.114 0.000 0.933 11 Q CA 0.014 55.907 55.803 0.150 0.000 0.939 11 Q CB 0.282 29.084 28.738 0.107 0.000 1.044 11 Q HN 0.324 nan 8.270 nan 0.000 0.513 12 S N 0.293 116.050 115.700 0.095 0.000 2.549 12 S HA 0.189 4.659 4.470 0.000 0.000 0.283 12 S C 1.141 175.798 174.600 0.095 0.000 1.320 12 S CA 0.431 58.670 58.200 0.066 0.000 1.058 12 S CB 1.207 64.417 63.200 0.016 0.000 0.882 12 S HN 0.337 nan 8.310 nan 0.000 0.498 13 K N 2.595 123.038 120.400 0.073 0.000 2.062 13 K HA 0.084 4.404 4.320 0.000 0.000 0.205 13 K C 1.377 178.023 176.600 0.078 0.000 1.051 13 K CA 1.773 58.105 56.287 0.075 0.000 0.941 13 K CB -1.560 30.972 32.500 0.054 0.000 0.719 13 K HN 0.961 nan 8.250 nan 0.000 0.440 14 D N 0.103 120.539 120.400 0.059 0.000 2.755 14 D HA 0.628 5.268 4.640 0.000 0.000 0.257 14 D C 0.211 176.542 176.300 0.051 0.000 1.291 14 D CA 0.187 54.219 54.000 0.054 0.000 0.836 14 D CB -0.094 40.726 40.800 0.035 0.000 1.059 14 D HN 0.775 nan 8.370 nan 0.000 0.486 15 A N 1.238 124.104 122.820 0.076 0.000 2.309 15 A HA 0.619 4.939 4.320 0.000 0.000 0.290 15 A C 1.077 178.762 177.584 0.169 0.000 1.206 15 A CA 0.101 52.165 52.037 0.045 0.000 0.850 15 A CB 0.090 19.056 19.000 -0.057 0.000 1.118 15 A HN 0.550 nan 8.150 nan 0.000 0.523 16 T N -0.257 114.365 114.554 0.114 0.000 2.881 16 T HA 0.348 4.698 4.350 0.000 0.000 0.278 16 T C 1.348 176.211 174.700 0.271 0.000 0.982 16 T CA 0.202 62.399 62.100 0.161 0.000 0.989 16 T CB 1.318 70.239 68.868 0.088 0.000 1.058 16 T HN 0.657 nan 8.240 nan 0.000 0.529 17 S N 0.356 116.196 115.700 0.233 0.000 2.400 17 S HA -0.109 4.361 4.470 0.000 0.000 0.232 17 S C 2.335 177.055 174.600 0.199 0.000 1.025 17 S CA 1.332 59.678 58.200 0.244 0.000 0.993 17 S CB -1.231 62.049 63.200 0.134 0.000 0.808 17 S HN 0.905 nan 8.310 nan 0.000 0.478 18 A N 1.532 124.425 122.820 0.122 0.000 1.940 18 A HA -0.145 4.175 4.320 0.000 0.000 0.219 18 A C 1.904 179.522 177.584 0.057 0.000 1.176 18 A CA 1.936 54.019 52.037 0.077 0.000 0.631 18 A CB -0.828 18.201 19.000 0.047 0.000 0.814 18 A HN 0.595 nan 8.150 nan 0.000 0.446 19 D N -0.809 119.609 120.400 0.031 0.000 2.097 19 D HA -0.119 4.521 4.640 0.000 0.000 0.195 19 D C 1.641 177.876 176.300 -0.108 0.000 0.989 19 D CA 1.182 55.131 54.000 -0.085 0.000 0.827 19 D CB -0.463 40.212 40.800 -0.207 0.000 0.966 19 D HN 0.486 nan 8.370 nan 0.000 0.456 20 F N 1.625 121.585 119.950 0.018 0.000 2.134 20 F HA -0.094 4.433 4.527 0.000 0.000 0.299 20 F C 2.553 178.358 175.800 0.008 0.000 1.097 20 F CA 0.952 58.961 58.000 0.014 0.000 1.264 20 F CB -0.593 38.421 39.000 0.022 0.000 1.001 20 F HN -0.089 nan 8.300 nan 0.000 0.479 21 A N -0.104 122.830 122.820 0.191 0.000 1.933 21 A HA -0.071 4.249 4.320 0.000 0.000 0.218 21 A C 2.306 179.926 177.584 0.059 0.000 1.175 21 A CA 1.664 53.764 52.037 0.106 0.000 0.628 21 A CB -1.218 17.833 19.000 0.085 0.000 0.814 21 A HN 0.292 nan 8.150 nan 0.000 0.444 22 A N -0.855 121.988 122.820 0.037 0.000 2.167 22 A HA 0.336 4.656 4.320 0.000 0.000 0.214 22 A C 0.919 178.501 177.584 -0.002 0.000 1.151 22 A CA -0.064 51.978 52.037 0.010 0.000 0.735 22 A CB -0.437 18.560 19.000 -0.005 0.000 0.802 22 A HN 0.436 nan 8.150 nan 0.000 0.467 23 L N 1.141 122.364 121.223 -0.000 0.000 2.462 23 L HA 0.266 4.606 4.340 0.000 0.000 0.272 23 L C 1.094 177.967 176.870 0.005 0.000 1.166 23 L CA -0.311 54.523 54.840 -0.010 0.000 0.880 23 L CB 0.367 42.423 42.059 -0.005 0.000 1.142 23 L HN 0.545 nan 8.230 nan 0.000 0.473 24 Q N 5.255 125.054 119.800 -0.001 0.000 2.289 24 Q HA 0.316 4.656 4.340 0.000 0.000 0.273 24 Q C -0.344 175.660 176.000 0.007 0.000 1.029 24 Q CA -0.189 55.616 55.803 0.004 0.000 0.896 24 Q CB 0.234 28.973 28.738 0.003 0.000 1.182 24 Q HN 0.614 nan 8.270 nan 0.000 0.385 25 L N 4.339 125.567 121.223 0.008 0.000 2.416 25 L HA 0.345 4.685 4.340 0.000 0.000 0.272 25 L C -1.565 175.318 176.870 0.022 0.000 1.161 25 L CA -1.571 53.273 54.840 0.006 0.000 0.845 25 L CB 1.021 43.081 42.059 0.001 0.000 1.119 25 L HN 0.696 nan 8.230 nan 0.000 0.464 26 P HA 0.133 nan 4.420 nan 0.000 0.276 26 P C -0.017 177.329 177.300 0.076 0.000 1.244 26 P CA -0.499 62.635 63.100 0.056 0.000 0.801 26 P CB 1.081 32.827 31.700 0.077 0.000 1.006 27 E N 0.349 120.587 120.200 0.064 0.000 2.038 27 E HA -0.081 4.269 4.350 0.000 0.000 0.195 27 E C 1.057 177.712 176.600 0.091 0.000 1.000 27 E CA 1.517 57.954 56.400 0.063 0.000 0.803 27 E CB -0.425 29.300 29.700 0.041 0.000 0.750 27 E HN 0.669 nan 8.360 nan 0.000 0.448 28 S N -1.033 114.723 115.700 0.093 0.000 2.709 28 S HA 0.621 5.091 4.470 0.000 0.000 0.302 28 S C -0.796 173.917 174.600 0.189 0.000 1.127 28 S CA -0.907 57.350 58.200 0.095 0.000 0.905 28 S CB 1.772 64.972 63.200 -0.000 0.000 1.151 28 S HN 0.219 nan 8.310 nan 0.000 0.510 29 Y N -1.559 118.753 120.300 0.020 0.000 2.581 29 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 29 Y C -0.836 175.075 175.900 0.018 0.000 1.108 29 Y CA -1.321 56.792 58.100 0.021 0.000 1.033 29 Y CB 0.896 39.376 38.460 0.032 0.000 1.318 29 Y HN 0.741 nan 8.280 nan 0.000 0.459 30 R N 2.041 122.602 120.500 0.103 0.000 2.442 30 R HA 0.736 5.076 4.340 0.000 0.000 0.291 30 R C -0.878 175.445 176.300 0.040 0.000 1.069 30 R CA 0.047 56.157 56.100 0.016 0.000 1.022 30 R CB 0.866 31.196 30.300 0.050 0.000 0.976 30 R HN 0.883 nan 8.270 nan 0.000 0.443 31 A N 3.508 126.301 122.820 -0.045 0.000 2.547 31 A HA 0.411 4.732 4.320 0.000 0.000 0.297 31 A C -1.038 176.549 177.584 0.005 0.000 1.056 31 A CA -0.779 51.259 52.037 0.002 0.000 0.688 31 A CB 1.080 20.041 19.000 -0.066 0.000 1.282 31 A HN 0.535 nan 8.150 nan 0.000 0.400 32 I N 2.342 122.927 120.570 0.025 0.000 2.441 32 I HA 0.481 4.651 4.170 0.000 0.000 0.287 32 I C 0.863 176.994 176.117 0.023 0.000 1.049 32 I CA 1.139 62.447 61.300 0.013 0.000 1.381 32 I CB 1.434 39.425 38.000 -0.015 0.000 1.409 32 I HN 0.786 nan 8.210 nan 0.000 0.523 33 T N 3.919 118.516 114.554 0.072 0.000 2.883 33 T HA 0.802 5.152 4.350 0.000 0.000 0.301 33 T C -0.489 174.323 174.700 0.186 0.000 1.158 33 T CA -0.895 61.297 62.100 0.152 0.000 1.007 33 T CB 1.351 70.399 68.868 0.300 0.000 1.186 33 T HN 0.394 nan 8.240 nan 0.000 0.499 34 V N -0.891 119.189 119.914 0.277 0.000 2.850 34 V HA 0.698 4.818 4.120 0.000 0.000 0.315 34 V C -0.615 175.919 176.094 0.734 0.000 1.064 34 V CA -1.050 61.502 62.300 0.419 0.000 0.979 34 V CB 0.961 33.018 31.823 0.389 0.000 1.039 34 V HN 1.084 nan 8.190 nan 0.000 0.452 35 H N 1.054 120.409 119.070 0.475 0.000 2.472 35 H HA 0.384 4.940 4.556 0.000 0.000 0.338 35 H C 0.548 175.811 175.328 -0.109 0.000 1.133 35 H CA -0.589 55.581 56.048 0.203 0.000 1.216 35 H CB 2.569 32.325 29.762 -0.010 0.000 1.497 35 H HN 0.836 nan 8.280 nan 0.000 0.500 36 K N 1.426 121.472 120.400 -0.592 0.000 2.097 36 K HA -0.158 4.162 4.320 0.000 0.000 0.206 36 K C 0.997 177.285 176.600 -0.521 0.000 1.049 36 K CA 1.947 57.505 56.287 -1.215 0.000 0.933 36 K CB 0.068 31.815 32.500 -1.255 0.000 0.717 36 K HN 0.680 nan 8.250 nan 0.000 0.442 37 D N -0.058 120.168 120.400 -0.289 0.000 2.363 37 D HA -0.107 4.533 4.640 0.000 0.000 0.226 37 D C 0.362 176.558 176.300 -0.174 0.000 1.020 37 D CA 0.664 54.546 54.000 -0.197 0.000 0.892 37 D CB 0.093 40.815 40.800 -0.130 0.000 0.900 37 D HN 0.420 nan 8.370 nan 0.000 0.531 38 E N -0.535 119.549 120.200 -0.193 0.000 2.538 38 E HA 0.011 4.361 4.350 0.000 0.000 0.207 38 E C 1.316 177.533 176.600 -0.639 0.000 1.002 38 E CA 0.300 56.567 56.400 -0.222 0.000 0.952 38 E CB 0.466 30.173 29.700 0.013 0.000 1.031 38 E HN 0.401 nan 8.360 nan 0.000 0.476 39 T N -0.341 113.729 114.554 -0.807 0.000 2.849 39 T HA -0.128 4.222 4.350 0.000 0.000 0.270 39 T C 1.448 175.657 174.700 -0.818 0.000 1.066 39 T CA 0.892 62.197 62.100 -1.324 0.000 1.130 39 T CB 0.004 68.547 68.868 -0.542 0.000 0.864 39 T HN -0.050 nan 8.240 nan 0.000 0.481 40 E N 0.324 120.261 120.200 -0.437 0.000 2.465 40 E HA 0.238 4.588 4.350 0.000 0.000 0.191 40 E C 1.611 178.101 176.600 -0.183 0.000 1.053 40 E CA -0.151 56.122 56.400 -0.212 0.000 0.869 40 E CB -0.179 29.442 29.700 -0.133 0.000 0.977 40 E HN 0.653 nan 8.360 nan 0.000 0.483 41 M N -0.284 119.124 119.600 -0.319 0.000 2.106 41 M HA -0.184 4.296 4.480 0.000 0.000 0.259 41 M C 0.565 176.664 176.300 -0.334 0.000 1.068 41 M CA 1.662 56.733 55.300 -0.381 0.000 1.100 41 M CB -0.026 32.220 32.600 -0.590 0.000 1.351 41 M HN -0.021 nan 8.290 nan 0.000 0.404 42 F N 0.601 120.637 119.950 0.144 0.000 2.645 42 F HA 0.441 4.968 4.527 0.000 0.000 0.300 42 F C 1.631 177.491 175.800 0.101 0.000 1.115 42 F CA -0.057 58.026 58.000 0.137 0.000 1.355 42 F CB -1.567 37.545 39.000 0.186 0.000 1.026 42 F HN 0.314 nan 8.300 nan 0.000 0.536 43 A N 1.053 123.969 122.820 0.159 0.000 4.085 43 A HA -0.321 3.999 4.320 0.000 0.000 0.359 43 A C 1.951 179.611 177.584 0.127 0.000 1.480 43 A CA 2.025 54.125 52.037 0.105 0.000 1.017 43 A CB -1.591 17.449 19.000 0.066 0.000 1.158 43 A HN 0.640 nan 8.150 nan 0.000 0.425 44 G N -1.341 107.526 108.800 0.112 0.000 4.912 44 G HA2 0.534 4.494 3.960 0.000 0.000 0.307 44 G HA3 0.534 4.494 3.960 0.000 0.000 0.307 44 G C -0.227 174.737 174.900 0.106 0.000 1.381 44 G CA -0.171 44.988 45.100 0.100 0.000 1.057 44 G HN 0.504 nan 8.290 nan 0.000 0.593 45 L N -0.184 121.123 121.223 0.140 0.000 2.358 45 L HA 0.519 4.860 4.340 0.000 0.000 0.268 45 L C 0.088 177.022 176.870 0.106 0.000 1.032 45 L CA -1.258 53.657 54.840 0.126 0.000 0.805 45 L CB 1.342 43.500 42.059 0.166 0.000 1.253 45 L HN 0.071 nan 8.230 nan 0.000 0.452 46 E N 0.475 120.724 120.200 0.081 0.000 2.398 46 E HA 0.047 4.397 4.350 0.000 0.000 0.263 46 E C 0.895 177.538 176.600 0.072 0.000 1.046 46 E CA 0.037 56.479 56.400 0.070 0.000 0.908 46 E CB 1.036 30.766 29.700 0.050 0.000 0.963 46 E HN 0.560 nan 8.360 nan 0.000 0.431 47 T N 3.165 117.773 114.554 0.090 0.000 2.635 47 T HA -0.242 4.108 4.350 0.000 0.000 0.267 47 T C 1.621 176.392 174.700 0.118 0.000 1.040 47 T CA 2.013 64.187 62.100 0.123 0.000 1.156 47 T CB -0.130 68.853 68.868 0.192 0.000 0.863 47 T HN 0.537 nan 8.240 nan 0.000 0.430 48 R N 1.406 121.938 120.500 0.053 0.000 2.200 48 R HA -0.073 4.267 4.340 0.000 0.000 0.234 48 R C 0.812 177.135 176.300 0.039 0.000 1.127 48 R CA 1.566 57.655 56.100 -0.017 0.000 0.989 48 R CB -0.385 29.879 30.300 -0.059 0.000 0.869 48 R HN 0.260 nan 8.270 nan 0.000 0.459 49 D N 0.936 121.368 120.400 0.052 0.000 2.325 49 D HA 0.090 4.730 4.640 0.000 0.000 0.225 49 D C -0.447 175.868 176.300 0.025 0.000 1.096 49 D CA 0.441 54.476 54.000 0.058 0.000 0.844 49 D CB 0.332 41.170 40.800 0.063 0.000 0.925 49 D HN 0.262 nan 8.370 nan 0.000 0.513 50 K N 1.026 121.385 120.400 -0.068 0.000 2.240 50 K HA 0.207 4.527 4.320 0.000 0.000 0.271 50 K C -0.634 175.750 176.600 -0.361 0.000 1.018 50 K CA -0.654 55.342 56.287 -0.484 0.000 0.874 50 K CB 1.610 33.566 32.500 -0.908 0.000 1.098 50 K HN -0.236 nan 8.250 nan 0.000 0.458 51 D N 4.261 124.539 120.400 -0.203 0.000 2.412 51 D HA 0.186 4.826 4.640 0.000 0.000 0.224 51 D C -1.911 174.435 176.300 0.076 0.000 1.093 51 D CA -2.539 51.501 54.000 0.066 0.000 0.850 51 D CB 1.598 42.469 40.800 0.118 0.000 1.046 51 D HN 0.143 nan 8.370 nan 0.000 0.507 52 P HA -0.095 nan 4.420 nan 0.000 0.218 52 P C 1.193 178.502 177.300 0.014 0.000 1.146 52 P CA 0.823 63.907 63.100 -0.027 0.000 0.813 52 P CB 0.290 31.923 31.700 -0.112 0.000 0.778 53 R N -0.293 120.213 120.500 0.011 0.000 2.152 53 R HA -0.098 4.242 4.340 0.000 0.000 0.232 53 R C 1.831 178.101 176.300 -0.050 0.000 1.117 53 R CA 1.252 57.322 56.100 -0.051 0.000 0.981 53 R CB -0.251 29.984 30.300 -0.108 0.000 0.870 53 R HN 0.224 nan 8.270 nan 0.000 0.451 54 K N -0.685 119.740 120.400 0.040 0.000 2.400 54 K HA 0.014 4.334 4.320 0.000 0.000 0.194 54 K C 1.724 178.305 176.600 -0.033 0.000 1.033 54 K CA 1.015 57.317 56.287 0.026 0.000 1.021 54 K CB 0.570 33.147 32.500 0.129 0.000 0.808 54 K HN 0.122 nan 8.250 nan 0.000 0.505 55 S N -0.458 115.257 115.700 0.025 0.000 2.539 55 S HA 0.215 4.685 4.470 0.000 0.000 0.226 55 S C 0.677 175.210 174.600 -0.111 0.000 1.054 55 S CA -0.448 57.760 58.200 0.013 0.000 0.910 55 S CB 0.111 63.410 63.200 0.165 0.000 0.818 55 S HN -0.003 nan 8.310 nan 0.000 0.490 56 I N 3.415 123.888 120.570 -0.161 0.000 2.496 56 I HA 0.265 4.435 4.170 0.000 0.000 0.285 56 I C 0.343 176.272 176.117 -0.314 0.000 1.080 56 I CA -0.170 61.034 61.300 -0.159 0.000 1.404 56 I CB 0.550 38.483 38.000 -0.111 0.000 1.403 56 I HN 0.329 nan 8.210 nan 0.000 0.539 57 H N 6.032 125.035 119.070 -0.111 0.000 2.710 57 H HA 0.449 5.005 4.556 0.000 0.000 0.361 57 H C -0.951 174.347 175.328 -0.051 0.000 1.175 57 H CA -0.790 55.192 56.048 -0.111 0.000 1.206 57 H CB 2.798 32.424 29.762 -0.228 0.000 1.750 57 H HN 0.285 nan 8.280 nan 0.000 0.553 58 L N 3.172 124.456 121.223 0.102 0.000 2.366 58 L HA 0.276 4.616 4.340 0.000 0.000 0.266 58 L C -1.087 175.805 176.870 0.036 0.000 1.010 58 L CA -0.338 54.530 54.840 0.047 0.000 0.879 58 L CB 0.577 42.650 42.059 0.023 0.000 1.228 58 L HN 0.600 nan 8.230 nan 0.000 0.439 59 D N 2.914 123.310 120.400 -0.007 0.000 2.228 59 D HA 0.333 4.973 4.640 0.000 0.000 0.247 59 D C -0.257 175.951 176.300 -0.153 0.000 0.995 59 D CA -0.331 53.621 54.000 -0.081 0.000 0.903 59 D CB 1.950 42.657 40.800 -0.154 0.000 1.205 59 D HN 0.345 nan 8.370 nan 0.000 0.459 60 E N 1.058 121.161 120.200 -0.161 0.000 2.089 60 E HA 0.266 4.616 4.350 0.000 0.000 0.284 60 E C -0.297 176.136 176.600 -0.278 0.000 1.023 60 E CA -0.475 55.817 56.400 -0.180 0.000 0.819 60 E CB 1.274 30.915 29.700 -0.099 0.000 1.076 60 E HN 0.242 nan 8.360 nan 0.000 0.396 61 V N 1.211 120.881 119.914 -0.407 0.000 2.715 61 V HA 0.672 4.792 4.120 0.000 0.000 0.310 61 V C -2.501 173.447 176.094 -0.244 0.000 1.054 61 V CA -2.659 59.389 62.300 -0.421 0.000 0.928 61 V CB 1.915 33.417 31.823 -0.535 0.000 1.007 61 V HN 0.326 nan 8.190 nan 0.000 0.437 62 P HA 0.236 nan 4.420 nan 0.000 0.274 62 P C -0.212 177.250 177.300 0.271 0.000 1.231 62 P CA -0.165 63.009 63.100 0.124 0.000 0.790 62 P CB 1.247 33.024 31.700 0.128 0.000 0.951 63 V N 4.800 124.892 119.914 0.296 0.000 2.529 63 V HA 0.066 4.186 4.120 0.000 0.000 0.292 63 V C -1.232 174.914 176.094 0.087 0.000 1.028 63 V CA -0.757 61.698 62.300 0.259 0.000 1.074 63 V CB -0.425 31.467 31.823 0.114 0.000 0.958 63 V HN 0.649 nan 8.190 nan 0.000 0.481 64 P HA 0.106 nan 4.420 nan 0.000 0.272 64 P C -0.247 176.939 177.300 -0.190 0.000 1.230 64 P CA -0.448 62.489 63.100 -0.273 0.000 0.788 64 P CB 0.666 31.779 31.700 -0.979 0.000 0.949 65 E N 1.322 121.430 120.200 -0.153 0.000 2.344 65 E HA 0.098 4.448 4.350 0.000 0.000 0.270 65 E C -0.847 175.678 176.600 -0.125 0.000 1.021 65 E CA -0.631 55.708 56.400 -0.100 0.000 0.887 65 E CB 0.404 30.068 29.700 -0.060 0.000 0.997 65 E HN 0.245 nan 8.360 nan 0.000 0.429 66 L N 4.861 126.030 121.223 -0.091 0.000 2.367 66 L HA 0.405 4.745 4.340 0.000 0.000 0.275 66 L C 0.175 177.017 176.870 -0.047 0.000 1.129 66 L CA 0.521 55.313 54.840 -0.079 0.000 0.839 66 L CB 1.062 43.084 42.059 -0.061 0.000 1.133 66 L HN 0.633 nan 8.230 nan 0.000 0.453 67 G N 4.170 112.950 108.800 -0.034 0.000 2.932 67 G HA2 0.632 4.592 3.960 0.000 0.000 0.283 67 G HA3 0.632 4.592 3.960 0.000 0.000 0.283 67 G C -2.920 171.981 174.900 0.003 0.000 1.336 67 G CA -1.503 43.592 45.100 -0.008 0.000 1.056 67 G HN 0.489 nan 8.290 nan 0.000 0.522 68 P HA 0.238 nan 4.420 nan 0.000 0.267 68 P C 0.798 178.112 177.300 0.022 0.000 1.205 68 P CA 1.453 64.565 63.100 0.019 0.000 0.765 68 P CB 0.997 32.712 31.700 0.024 0.000 0.828 69 G N 1.416 110.229 108.800 0.022 0.000 2.148 69 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 69 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 69 G C -0.068 174.829 174.900 -0.004 0.000 0.981 69 G CA -0.107 45.005 45.100 0.021 0.000 0.670 69 G HN 0.558 nan 8.290 nan 0.000 0.528 70 E N -0.602 119.590 120.200 -0.014 0.000 2.299 70 E HA 0.797 5.147 4.350 0.000 0.000 0.260 70 E C -0.021 176.543 176.600 -0.061 0.000 0.944 70 E CA -0.396 55.975 56.400 -0.047 0.000 0.815 70 E CB 2.016 31.698 29.700 -0.031 0.000 1.252 70 E HN 0.845 nan 8.360 nan 0.000 0.418 71 A N 1.507 124.265 122.820 -0.104 0.000 2.449 71 A HA 0.565 4.886 4.320 0.000 0.000 0.302 71 A C -1.322 176.190 177.584 -0.121 0.000 1.048 71 A CA -0.651 51.321 52.037 -0.109 0.000 0.708 71 A CB 0.769 19.680 19.000 -0.147 0.000 1.274 71 A HN 0.481 nan 8.150 nan 0.000 0.410 72 L N 2.001 123.162 121.223 -0.104 0.000 2.292 72 L HA 0.643 4.983 4.340 0.000 0.000 0.284 72 L C -0.309 176.490 176.870 -0.119 0.000 1.065 72 L CA -0.680 54.091 54.840 -0.115 0.000 0.806 72 L CB 1.490 43.483 42.059 -0.110 0.000 1.175 72 L HN 0.511 nan 8.230 nan 0.000 0.431 73 V N 3.334 123.169 119.914 -0.132 0.000 2.709 73 V HA 0.726 4.846 4.120 0.000 0.000 0.308 73 V C -0.188 175.826 176.094 -0.133 0.000 1.062 73 V CA -0.524 61.695 62.300 -0.136 0.000 0.901 73 V CB 1.993 33.719 31.823 -0.162 0.000 1.003 73 V HN 0.809 nan 8.190 nan 0.000 0.425 74 A N 6.262 129.004 122.820 -0.130 0.000 2.347 74 A HA 0.616 4.936 4.320 0.000 0.000 0.287 74 A C -0.326 177.157 177.584 -0.168 0.000 1.199 74 A CA -0.228 51.727 52.037 -0.136 0.000 0.851 74 A CB 0.273 19.213 19.000 -0.100 0.000 1.118 74 A HN 1.095 nan 8.150 nan 0.000 0.525 75 V N 5.322 125.156 119.914 -0.134 0.000 2.385 75 V HA 0.099 4.219 4.120 0.000 0.000 0.269 75 V C 0.973 176.957 176.094 -0.183 0.000 1.043 75 V CA -0.406 61.825 62.300 -0.115 0.000 0.906 75 V CB 0.948 32.768 31.823 -0.005 0.000 0.995 75 V HN 0.997 nan 8.190 nan 0.000 0.467 76 M N 3.072 122.477 119.600 -0.325 0.000 2.357 76 M HA 0.325 4.805 4.480 0.000 0.000 0.266 76 M C 0.722 176.920 176.300 -0.170 0.000 1.095 76 M CA 0.946 55.973 55.300 -0.455 0.000 1.156 76 M CB -0.102 31.761 32.600 -1.228 0.000 1.365 76 M HN 0.754 nan 8.290 nan 0.000 0.447 77 A N -1.288 121.509 122.820 -0.039 0.000 2.606 77 A HA 0.661 4.981 4.320 0.000 0.000 0.293 77 A C -0.552 177.082 177.584 0.083 0.000 1.082 77 A CA -0.474 51.600 52.037 0.061 0.000 0.685 77 A CB 1.686 20.771 19.000 0.142 0.000 1.284 77 A HN 0.146 nan 8.150 nan 0.000 0.408 78 S N -0.690 115.058 115.700 0.080 0.000 2.998 78 S HA 0.933 5.403 4.470 0.000 0.000 0.323 78 S C -0.429 174.209 174.600 0.065 0.000 1.141 78 S CA 0.376 58.624 58.200 0.082 0.000 0.873 78 S CB 1.402 64.641 63.200 0.064 0.000 1.315 78 S HN 2.396 nan 8.310 nan 0.000 0.637 79 S N -0.090 115.635 115.700 0.041 0.000 2.570 79 S HA 0.668 5.138 4.470 0.000 0.000 0.270 79 S C -1.652 172.937 174.600 -0.019 0.000 1.149 79 S CA -0.642 57.571 58.200 0.021 0.000 0.837 79 S CB 0.955 64.169 63.200 0.025 0.000 1.124 79 S HN 0.638 nan 8.310 nan 0.000 0.465 80 V N 3.243 123.132 119.914 -0.042 0.000 2.432 80 V HA 0.489 4.609 4.120 0.000 0.000 0.275 80 V C 0.034 176.042 176.094 -0.144 0.000 1.043 80 V CA -0.615 61.631 62.300 -0.091 0.000 0.925 80 V CB 0.785 32.547 31.823 -0.101 0.000 0.985 80 V HN 0.849 nan 8.190 nan 0.000 0.466 81 N N 2.242 120.854 118.700 -0.147 0.000 2.432 81 N HA 0.357 5.097 4.740 0.000 0.000 0.292 81 N C 0.440 175.823 175.510 -0.211 0.000 1.193 81 N CA -0.584 52.352 53.050 -0.189 0.000 0.878 81 N CB 1.669 40.123 38.487 -0.055 0.000 1.252 81 N HN 0.506 nan 8.380 nan 0.000 0.520 82 Y N 1.159 121.436 120.300 -0.039 0.000 2.207 82 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 82 Y C 2.270 178.145 175.900 -0.042 0.000 1.156 82 Y CA 1.396 59.432 58.100 -0.105 0.000 1.182 82 Y CB -0.389 38.080 38.460 0.014 0.000 0.979 82 Y HN 0.609 nan 8.280 nan 0.000 0.521 83 N N -0.435 118.394 118.700 0.215 0.000 2.244 83 N HA -0.136 4.604 4.740 0.000 0.000 0.183 83 N C 1.445 177.057 175.510 0.170 0.000 1.016 83 N CA 1.651 54.799 53.050 0.164 0.000 0.866 83 N CB -1.017 37.356 38.487 -0.190 0.000 0.980 83 N HN 0.233 nan 8.380 nan 0.000 0.430 84 S N 0.357 116.086 115.700 0.047 0.000 2.383 84 S HA -0.004 4.466 4.470 0.000 0.000 0.227 84 S C 2.154 176.727 174.600 -0.045 0.000 1.026 84 S CA 0.868 59.062 58.200 -0.010 0.000 0.981 84 S CB -0.381 62.770 63.200 -0.082 0.000 0.818 84 S HN 0.195 nan 8.310 nan 0.000 0.472 85 V N 0.629 120.481 119.914 -0.103 0.000 2.244 85 V HA -0.180 3.940 4.120 0.000 0.000 0.244 85 V C 1.990 177.986 176.094 -0.163 0.000 1.042 85 V CA 1.572 63.743 62.300 -0.215 0.000 1.006 85 V CB -0.995 30.636 31.823 -0.321 0.000 0.641 85 V HN 0.582 nan 8.190 nan 0.000 0.446 86 W N 0.418 121.734 121.300 0.026 0.000 2.321 86 W HA -0.237 4.423 4.660 0.000 0.000 0.306 86 W C 2.666 179.215 176.519 0.051 0.000 1.217 86 W CA 1.547 58.928 57.345 0.059 0.000 1.257 86 W CB -0.972 28.566 29.460 0.130 0.000 1.145 86 W HN 0.154 nan 8.180 nan 0.000 0.509 87 T N -0.330 114.400 114.554 0.294 0.000 2.788 87 T HA -0.238 4.112 4.350 0.000 0.000 0.268 87 T C 1.932 176.539 174.700 -0.156 0.000 1.044 87 T CA 1.947 64.128 62.100 0.135 0.000 1.139 87 T CB -0.659 68.279 68.868 0.117 0.000 0.867 87 T HN 0.277 nan 8.240 nan 0.000 0.454 88 S N 2.031 117.608 115.700 -0.206 0.000 2.428 88 S HA -0.008 4.462 4.470 0.000 0.000 0.230 88 S C 1.806 176.132 174.600 -0.456 0.000 1.014 88 S CA 0.622 58.609 58.200 -0.355 0.000 0.957 88 S CB -0.791 62.279 63.200 -0.218 0.000 0.784 88 S HN 0.759 nan 8.310 nan 0.000 0.499 89 I N -3.530 116.872 120.570 -0.279 0.000 3.891 89 I HA 0.477 4.648 4.170 0.000 0.000 0.331 89 I C -0.482 175.770 176.117 0.225 0.000 1.406 89 I CA -0.836 60.403 61.300 -0.103 0.000 1.139 89 I CB -0.771 37.022 38.000 -0.345 0.000 1.056 89 I HN 0.006 nan 8.210 nan 0.000 0.399 90 F N 0.623 120.764 119.950 0.319 0.000 3.079 90 F HA -0.245 4.282 4.527 0.000 0.000 0.274 90 F C 0.425 176.378 175.800 0.254 0.000 0.940 90 F CA 0.822 58.994 58.000 0.286 0.000 0.932 90 F CB -2.363 36.808 39.000 0.286 0.000 0.891 90 F HN 0.460 nan 8.300 nan 0.000 0.722 91 E N 0.180 120.607 120.200 0.378 0.000 2.195 91 E HA 0.273 4.623 4.350 0.000 0.000 0.271 91 E C -1.610 175.112 176.600 0.204 0.000 0.923 91 E CA -1.865 54.720 56.400 0.309 0.000 0.790 91 E CB 1.695 31.636 29.700 0.402 0.000 1.155 91 E HN -0.138 nan 8.360 nan 0.000 0.402 92 P HA -0.050 nan 4.420 nan 0.000 0.224 92 P C 0.126 177.497 177.300 0.118 0.000 1.157 92 P CA 0.574 63.708 63.100 0.056 0.000 0.799 92 P CB 0.233 31.916 31.700 -0.028 0.000 0.809 93 V N -4.560 115.432 119.914 0.130 0.000 3.040 93 V HA 0.612 4.732 4.120 0.000 0.000 0.312 93 V C 0.051 176.268 176.094 0.205 0.000 1.115 93 V CA -1.515 60.877 62.300 0.153 0.000 0.998 93 V CB 1.341 33.225 31.823 0.102 0.000 1.042 93 V HN -0.023 nan 8.190 nan 0.000 0.433 94 S N 1.416 117.270 115.700 0.256 0.000 2.558 94 S HA 0.028 4.498 4.470 0.000 0.000 0.293 94 S C 1.506 176.221 174.600 0.192 0.000 1.292 94 S CA 0.527 58.941 58.200 0.358 0.000 1.063 94 S CB 0.622 64.047 63.200 0.375 0.000 0.831 94 S HN 1.787 nan 8.310 nan 0.000 0.499 95 T N 2.980 117.584 114.554 0.082 0.000 2.977 95 T HA -0.084 4.266 4.350 0.000 0.000 0.271 95 T C 1.239 175.792 174.700 -0.246 0.000 1.105 95 T CA 1.076 63.048 62.100 -0.212 0.000 1.116 95 T CB -0.670 68.006 68.868 -0.320 0.000 0.878 95 T HN 0.643 nan 8.240 nan 0.000 0.509 96 F N 1.986 121.942 119.950 0.010 0.000 2.325 96 F HA 0.291 4.818 4.527 0.000 0.000 0.299 96 F C 2.830 178.612 175.800 -0.030 0.000 1.090 96 F CA 0.297 58.276 58.000 -0.035 0.000 1.392 96 F CB -0.845 38.153 39.000 -0.003 0.000 1.053 96 F HN 0.246 nan 8.300 nan 0.000 0.521 97 A N 0.286 123.208 122.820 0.170 0.000 1.873 97 A HA -0.286 4.034 4.320 0.000 0.000 0.218 97 A C 2.110 179.742 177.584 0.080 0.000 1.193 97 A CA 1.954 54.055 52.037 0.106 0.000 0.629 97 A CB -1.395 17.666 19.000 0.102 0.000 0.826 97 A HN 0.418 nan 8.150 nan 0.000 0.447 98 F N -0.154 119.758 119.950 -0.063 0.000 2.163 98 F HA -0.059 4.468 4.527 0.000 0.000 0.297 98 F C 1.771 177.542 175.800 -0.048 0.000 1.094 98 F CA 1.247 59.201 58.000 -0.078 0.000 1.290 98 F CB -0.212 38.693 39.000 -0.158 0.000 1.017 98 F HN 0.121 nan 8.300 nan 0.000 0.483 99 L N 0.885 122.049 121.223 -0.099 0.000 2.079 99 L HA -0.219 4.122 4.340 0.000 0.000 0.210 99 L C 2.299 179.104 176.870 -0.108 0.000 1.081 99 L CA 1.742 56.503 54.840 -0.131 0.000 0.752 99 L CB -1.238 40.726 42.059 -0.159 0.000 0.896 99 L HN 0.242 nan 8.230 nan 0.000 0.433 100 E N -1.197 118.959 120.200 -0.072 0.000 2.072 100 E HA -0.179 4.171 4.350 0.000 0.000 0.191 100 E C 2.341 178.873 176.600 -0.113 0.000 0.985 100 E CA 0.841 57.205 56.400 -0.060 0.000 0.801 100 E CB -0.022 29.667 29.700 -0.018 0.000 0.750 100 E HN 0.431 nan 8.360 nan 0.000 0.452 101 R N -0.200 120.197 120.500 -0.171 0.000 2.066 101 R HA -0.138 4.202 4.340 0.000 0.000 0.232 101 R C 2.369 178.523 176.300 -0.243 0.000 1.131 101 R CA 1.253 57.240 56.100 -0.188 0.000 0.955 101 R CB -0.516 29.678 30.300 -0.177 0.000 0.851 101 R HN 0.242 nan 8.270 nan 0.000 0.432 102 Y N 1.430 121.360 120.300 -0.618 0.000 2.165 102 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 102 Y C 2.175 177.922 175.900 -0.255 0.000 1.155 102 Y CA 1.560 59.322 58.100 -0.564 0.000 1.164 102 Y CB -0.721 37.196 38.460 -0.906 0.000 0.978 102 Y HN 0.069 nan 8.280 nan 0.000 0.513 103 G N 0.193 108.846 108.800 -0.244 0.000 2.625 103 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 103 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 103 G C 1.637 176.426 174.900 -0.184 0.000 1.132 103 G CA 0.347 45.319 45.100 -0.212 0.000 0.782 103 G HN 0.256 nan 8.290 nan 0.000 0.538 104 K N -0.028 120.266 120.400 -0.177 0.000 2.228 104 K HA 0.158 4.478 4.320 0.000 0.000 0.202 104 K C 2.372 178.894 176.600 -0.129 0.000 1.051 104 K CA 0.091 56.303 56.287 -0.125 0.000 0.960 104 K CB -0.162 32.279 32.500 -0.098 0.000 0.743 104 K HN 0.354 nan 8.250 nan 0.000 0.458 105 L N 0.901 122.015 121.223 -0.183 0.000 1.994 105 L HA -0.168 4.172 4.340 0.000 0.000 0.208 105 L C 1.205 178.002 176.870 -0.122 0.000 1.071 105 L CA 1.111 55.858 54.840 -0.154 0.000 0.745 105 L CB -0.286 41.650 42.059 -0.205 0.000 0.892 105 L HN 0.154 nan 8.230 nan 0.000 0.431 106 S N -4.418 111.196 115.700 -0.144 0.000 2.567 106 S HA 0.340 4.810 4.470 0.000 0.000 0.270 106 S C -2.465 172.084 174.600 -0.084 0.000 1.152 106 S CA -1.126 57.018 58.200 -0.093 0.000 0.835 106 S CB 1.357 64.512 63.200 -0.076 0.000 1.115 106 S HN -0.277 nan 8.310 nan 0.000 0.459 107 P HA -0.052 nan 4.420 nan 0.000 0.218 107 P C 1.400 178.687 177.300 -0.023 0.000 1.146 107 P CA 1.009 64.088 63.100 -0.034 0.000 0.813 107 P CB -0.029 31.657 31.700 -0.023 0.000 0.778 108 L N -1.074 120.138 121.223 -0.019 0.000 2.027 108 L HA -0.135 4.205 4.340 0.000 0.000 0.206 108 L C 2.554 179.463 176.870 0.064 0.000 1.074 108 L CA 2.295 57.147 54.840 0.019 0.000 0.745 108 L CB -1.670 40.408 42.059 0.032 0.000 0.898 108 L HN 0.145 nan 8.230 nan 0.000 0.433 109 T N -2.719 111.800 114.554 -0.059 0.000 2.904 109 T HA -0.194 4.156 4.350 0.000 0.000 0.267 109 T C 1.815 176.488 174.700 -0.045 0.000 1.059 109 T CA 1.064 63.038 62.100 -0.210 0.000 1.137 109 T CB -0.147 68.187 68.868 -0.891 0.000 0.879 109 T HN 0.010 nan 8.240 nan 0.000 0.467 110 K N 1.486 121.850 120.400 -0.060 0.000 2.103 110 K HA -0.031 4.289 4.320 0.000 0.000 0.207 110 K C 2.413 179.036 176.600 0.038 0.000 1.048 110 K CA 1.194 57.467 56.287 -0.024 0.000 0.930 110 K CB -0.394 32.083 32.500 -0.038 0.000 0.716 110 K HN 0.383 nan 8.250 nan 0.000 0.444 111 R N -0.562 119.972 120.500 0.057 0.000 2.139 111 R HA -0.143 4.197 4.340 0.000 0.000 0.243 111 R C 2.290 178.667 176.300 0.128 0.000 1.145 111 R CA 1.793 57.935 56.100 0.069 0.000 0.976 111 R CB -0.409 29.885 30.300 -0.010 0.000 0.866 111 R HN 0.465 nan 8.270 nan 0.000 0.449 112 H N -0.401 118.799 119.070 0.216 0.000 2.372 112 H HA -0.052 4.504 4.556 0.000 0.000 0.301 112 H C 0.369 175.633 175.328 -0.108 0.000 1.065 112 H CA 0.751 56.837 56.048 0.062 0.000 1.364 112 H CB -0.392 29.484 29.762 0.190 0.000 1.406 112 H HN 0.125 nan 8.280 nan 0.000 0.521 113 D N 1.367 121.809 120.400 0.069 0.000 2.380 113 D HA 0.103 4.743 4.640 0.000 0.000 0.270 113 D C -0.376 175.885 176.300 -0.066 0.000 1.363 113 D CA 0.241 54.236 54.000 -0.008 0.000 1.057 113 D CB -0.540 40.255 40.800 -0.009 0.000 1.096 113 D HN 0.110 nan 8.370 nan 0.000 0.524 114 L N 3.940 125.085 121.223 -0.130 0.000 2.283 114 L HA 0.437 4.777 4.340 0.000 0.000 0.259 114 L C -1.480 175.283 176.870 -0.178 0.000 1.027 114 L CA -2.289 52.386 54.840 -0.274 0.000 0.828 114 L CB 2.155 43.815 42.059 -0.665 0.000 1.380 114 L HN 0.117 nan 8.230 nan 0.000 0.425 115 P HA -0.059 nan 4.420 nan 0.000 0.226 115 P C -1.241 176.065 177.300 0.009 0.000 1.153 115 P CA 1.127 64.150 63.100 -0.130 0.000 0.777 115 P CB -0.034 31.621 31.700 -0.075 0.000 0.794 116 Y N -3.421 116.974 120.300 0.159 0.000 2.605 116 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 116 Y C -0.514 175.619 175.900 0.389 0.000 1.036 116 Y CA -1.736 56.550 58.100 0.310 0.000 1.065 116 Y CB 0.973 39.493 38.460 0.100 0.000 1.288 116 Y HN -0.197 nan 8.280 nan 0.000 0.481 117 H N 2.678 121.988 119.070 0.400 0.000 2.970 117 H HA 0.485 5.041 4.556 0.000 0.000 0.315 117 H C -1.487 173.884 175.328 0.073 0.000 0.992 117 H CA -0.932 55.129 56.048 0.022 0.000 1.363 117 H CB 0.950 30.481 29.762 -0.386 0.000 1.532 117 H HN 0.796 nan 8.280 nan 0.000 0.514 118 I N 7.969 128.616 120.570 0.129 0.000 2.421 118 I HA 0.064 4.234 4.170 0.000 0.000 0.291 118 I C 0.846 176.826 176.117 -0.228 0.000 1.089 118 I CA 0.021 61.330 61.300 0.016 0.000 1.354 118 I CB -0.031 38.065 38.000 0.161 0.000 1.413 118 I HN 0.426 nan 8.210 nan 0.000 0.513 119 I N 3.149 123.524 120.570 -0.325 0.000 3.210 119 I HA 1.000 5.170 4.170 0.000 0.000 0.316 119 I C 0.478 176.411 176.117 -0.306 0.000 1.067 119 I CA -0.705 60.337 61.300 -0.430 0.000 1.047 119 I CB 1.474 39.233 38.000 -0.401 0.000 1.352 119 I HN 0.658 nan 8.210 nan 0.000 0.565 120 G N 1.190 109.797 108.800 -0.322 0.000 3.069 120 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 120 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 120 G C -0.391 174.169 174.900 -0.566 0.000 1.161 120 G CA -0.212 44.703 45.100 -0.309 0.000 0.804 120 G HN 0.780 nan 8.290 nan 0.000 0.608 121 S N 1.228 116.714 115.700 -0.356 0.000 2.855 121 S HA 0.373 4.843 4.470 0.000 0.000 0.249 121 S C -0.110 174.565 174.600 0.125 0.000 1.033 121 S CA -0.224 57.797 58.200 -0.297 0.000 1.038 121 S CB 0.542 63.693 63.200 -0.083 0.000 0.960 121 S HN 0.657 nan 8.310 nan 0.000 0.548 122 D N 1.199 121.682 120.400 0.138 0.000 2.547 122 D HA 0.664 5.304 4.640 0.000 0.000 0.231 122 D C -1.045 175.452 176.300 0.328 0.000 1.099 122 D CA -0.376 53.782 54.000 0.263 0.000 0.901 122 D CB 2.462 43.339 40.800 0.128 0.000 1.478 122 D HN 0.154 nan 8.370 nan 0.000 0.471 123 L N 0.073 121.451 121.223 0.259 0.000 2.592 123 L HA 0.699 5.039 4.340 0.000 0.000 0.258 123 L C -2.100 174.841 176.870 0.118 0.000 0.926 123 L CA -0.354 54.607 54.840 0.201 0.000 0.885 123 L CB 1.770 43.955 42.059 0.210 0.000 1.380 123 L HN 0.501 nan 8.230 nan 0.000 0.415 124 A N 3.275 126.170 122.820 0.124 0.000 2.446 124 A HA 0.927 5.247 4.320 0.000 0.000 0.282 124 A C -0.422 177.250 177.584 0.148 0.000 1.102 124 A CA 0.354 52.509 52.037 0.198 0.000 0.737 124 A CB 1.306 20.485 19.000 0.299 0.000 1.212 124 A HN 1.218 nan 8.150 nan 0.000 0.434 125 G N -0.428 108.433 108.800 0.102 0.000 2.578 125 G HA2 0.688 4.648 3.960 0.000 0.000 0.302 125 G HA3 0.688 4.648 3.960 0.000 0.000 0.302 125 G C -1.290 173.579 174.900 -0.052 0.000 1.243 125 G CA 0.283 45.275 45.100 -0.181 0.000 0.843 125 G HN 2.025 nan 8.290 nan 0.000 0.486 126 V N -0.078 119.736 119.914 -0.167 0.000 2.735 126 V HA 0.744 4.864 4.120 0.000 0.000 0.310 126 V C -0.224 175.753 176.094 -0.196 0.000 1.061 126 V CA -0.767 61.436 62.300 -0.162 0.000 0.913 126 V CB 1.593 33.277 31.823 -0.233 0.000 1.005 126 V HN 0.867 nan 8.190 nan 0.000 0.428 127 V N 7.007 126.805 119.914 -0.193 0.000 2.655 127 V HA 0.140 4.260 4.120 0.000 0.000 0.300 127 V C 1.040 177.056 176.094 -0.129 0.000 1.044 127 V CA 0.524 62.737 62.300 -0.145 0.000 1.095 127 V CB 0.860 32.638 31.823 -0.076 0.000 0.952 127 V HN 0.927 nan 8.190 nan 0.000 0.485 128 L N 3.591 124.777 121.223 -0.061 0.000 2.445 128 L HA 0.364 4.704 4.340 0.000 0.000 0.207 128 L C 0.724 177.607 176.870 0.022 0.000 1.053 128 L CA 0.426 55.274 54.840 0.013 0.000 0.841 128 L CB 0.179 42.240 42.059 0.003 0.000 1.074 128 L HN 0.515 nan 8.230 nan 0.000 0.479 129 R N 0.037 120.531 120.500 -0.010 0.000 2.668 129 R HA 0.495 4.835 4.340 0.000 0.000 0.272 129 R C -1.040 175.253 176.300 -0.011 0.000 1.019 129 R CA -0.358 55.740 56.100 -0.003 0.000 0.894 129 R CB 1.862 32.154 30.300 -0.014 0.000 1.228 129 R HN -0.024 nan 8.270 nan 0.000 0.460 130 T N -1.817 112.742 114.554 0.008 0.000 2.876 130 T HA 0.661 5.012 4.350 0.000 0.000 0.289 130 T C 0.463 175.169 174.700 0.010 0.000 1.014 130 T CA -0.792 61.315 62.100 0.012 0.000 0.986 130 T CB 2.381 71.278 68.868 0.049 0.000 1.021 130 T HN 0.564 nan 8.240 nan 0.000 0.458 131 G N 1.793 110.594 108.800 0.002 0.000 2.621 131 G HA2 0.575 4.535 3.960 0.000 0.000 0.271 131 G HA3 0.575 4.535 3.960 0.000 0.000 0.271 131 G C -2.617 172.292 174.900 0.015 0.000 1.236 131 G CA -1.674 43.428 45.100 0.003 0.000 0.958 131 G HN 0.635 nan 8.290 nan 0.000 0.512 132 P HA 0.178 nan 4.420 nan 0.000 0.264 132 P C 0.865 178.180 177.300 0.024 0.000 1.183 132 P CA 1.653 64.763 63.100 0.017 0.000 0.763 132 P CB 0.819 32.527 31.700 0.014 0.000 0.807 133 G N 0.916 109.732 108.800 0.026 0.000 2.176 133 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 133 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 133 G C -0.033 174.892 174.900 0.042 0.000 0.979 133 G CA -0.192 44.927 45.100 0.032 0.000 0.641 133 G HN 0.537 nan 8.290 nan 0.000 0.530 134 V N 0.433 120.375 119.914 0.047 0.000 2.427 134 V HA 0.551 4.671 4.120 0.000 0.000 0.286 134 V C 0.748 176.878 176.094 0.060 0.000 1.034 134 V CA 0.335 62.677 62.300 0.071 0.000 0.893 134 V CB 1.519 33.394 31.823 0.088 0.000 0.982 134 V HN 0.383 nan 8.190 nan 0.000 0.452 135 N N 2.482 121.214 118.700 0.053 0.000 2.166 135 N HA 0.198 4.938 4.740 0.000 0.000 0.222 135 N C 1.528 177.020 175.510 -0.030 0.000 1.282 135 N CA 0.478 53.537 53.050 0.016 0.000 0.890 135 N CB 0.625 39.112 38.487 0.000 0.000 1.114 135 N HN 0.676 nan 8.380 nan 0.000 0.494 136 A N -0.019 122.776 122.820 -0.042 0.000 2.119 136 A HA 0.116 4.436 4.320 0.000 0.000 0.216 136 A C -0.383 176.881 177.584 -0.533 0.000 1.152 136 A CA 0.619 52.492 52.037 -0.274 0.000 0.708 136 A CB -0.161 18.682 19.000 -0.260 0.000 0.805 136 A HN 0.313 nan 8.150 nan 0.000 0.460 137 W N -0.447 120.856 121.300 0.004 0.000 2.883 137 W HA 0.569 5.229 4.660 0.000 0.000 0.335 137 W C -0.552 175.959 176.519 -0.013 0.000 1.083 137 W CA -0.566 56.776 57.345 -0.004 0.000 1.233 137 W CB 1.220 30.675 29.460 -0.009 0.000 1.412 137 W HN -0.023 nan 8.180 nan 0.000 0.490 138 Q N 2.338 122.260 119.800 0.205 0.000 2.348 138 Q HA 0.454 4.795 4.340 0.000 0.000 0.271 138 Q C -2.428 173.624 176.000 0.086 0.000 1.067 138 Q CA -2.314 53.554 55.803 0.110 0.000 0.839 138 Q CB 1.521 30.297 28.738 0.063 0.000 1.354 138 Q HN 0.034 nan 8.270 nan 0.000 0.447 139 P HA -0.013 nan 4.420 nan 0.000 0.264 139 P C 0.663 177.918 177.300 -0.075 0.000 1.183 139 P CA 1.396 64.506 63.100 0.017 0.000 0.763 139 P CB 0.286 32.048 31.700 0.102 0.000 0.807 140 G N 1.676 110.217 108.800 -0.432 0.000 2.213 140 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 140 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 140 G C -0.109 174.552 174.900 -0.399 0.000 0.991 140 G CA -0.369 44.217 45.100 -0.857 0.000 0.629 140 G HN 0.513 nan 8.290 nan 0.000 0.517 141 D N 1.874 122.190 120.400 -0.140 0.000 2.383 141 D HA 0.335 4.975 4.640 0.000 0.000 0.252 141 D C 0.597 176.918 176.300 0.035 0.000 1.166 141 D CA 0.278 54.307 54.000 0.049 0.000 0.879 141 D CB 0.690 41.665 40.800 0.291 0.000 1.164 141 D HN 0.512 nan 8.370 nan 0.000 0.462 142 E N 1.116 121.376 120.200 0.100 0.000 2.217 142 E HA 0.261 4.611 4.350 0.000 0.000 0.279 142 E C -0.131 176.552 176.600 0.138 0.000 1.068 142 E CA -0.380 56.116 56.400 0.160 0.000 0.882 142 E CB 1.023 30.817 29.700 0.157 0.000 1.039 142 E HN 0.218 nan 8.360 nan 0.000 0.418 143 V N 0.500 120.470 119.914 0.093 0.000 2.876 143 V HA 0.699 4.819 4.120 0.000 0.000 0.312 143 V C -0.161 175.933 176.094 -0.000 0.000 1.085 143 V CA -1.082 61.195 62.300 -0.039 0.000 0.945 143 V CB 1.540 33.200 31.823 -0.271 0.000 1.017 143 V HN 0.387 nan 8.190 nan 0.000 0.428 144 V N 0.583 120.479 119.914 -0.029 0.000 2.815 144 V HA 1.063 5.183 4.120 0.000 0.000 0.314 144 V C 0.251 176.292 176.094 -0.088 0.000 1.064 144 V CA -0.196 62.095 62.300 -0.014 0.000 0.952 144 V CB 1.339 33.180 31.823 0.031 0.000 1.020 144 V HN 1.895 nan 8.190 nan 0.000 0.439 145 A N 2.238 125.001 122.820 -0.095 0.000 2.337 145 A HA 0.886 5.206 4.320 0.000 0.000 0.331 145 A C -0.457 177.100 177.584 -0.046 0.000 1.137 145 A CA -0.495 51.415 52.037 -0.212 0.000 0.807 145 A CB 0.797 19.511 19.000 -0.477 0.000 1.250 145 A HN 1.626 nan 8.150 nan 0.000 0.468 146 H N -1.818 117.203 119.070 -0.083 0.000 2.525 146 H HA 0.473 5.029 4.556 0.000 0.000 0.340 146 H C 0.563 175.882 175.328 -0.015 0.000 1.168 146 H CA -0.376 55.672 56.048 -0.000 0.000 1.247 146 H CB 1.025 30.805 29.762 0.030 0.000 1.568 146 H HN 0.640 nan 8.280 nan 0.000 0.536 147 C N 1.850 121.242 119.300 0.152 0.000 2.693 147 C HA 0.372 4.832 4.460 0.000 0.000 0.286 147 C C 0.504 175.491 174.990 -0.005 0.000 1.277 147 C CA -0.822 58.299 59.018 0.172 0.000 1.705 147 C CB -1.840 26.031 27.740 0.218 0.000 1.879 147 C HN 0.665 nan 8.230 nan 0.000 0.607 148 L N 2.395 123.655 121.223 0.063 0.000 2.315 148 L HA 0.409 4.749 4.340 0.000 0.000 0.283 148 L C 0.210 177.046 176.870 -0.057 0.000 1.089 148 L CA 0.466 55.300 54.840 -0.009 0.000 0.833 148 L CB 0.679 42.812 42.059 0.123 0.000 1.170 148 L HN 0.270 nan 8.230 nan 0.000 0.442 149 S N 5.259 120.916 115.700 -0.072 0.000 2.474 149 S HA 0.657 5.127 4.470 0.000 0.000 0.320 149 S C -0.756 173.823 174.600 -0.035 0.000 1.067 149 S CA -0.595 57.571 58.200 -0.056 0.000 1.127 149 S CB 0.050 63.237 63.200 -0.022 0.000 0.971 149 S HN 0.580 nan 8.310 nan 0.000 0.472 150 V N 2.938 122.841 119.914 -0.018 0.000 2.656 150 V HA 0.685 4.806 4.120 0.000 0.000 0.307 150 V C 0.472 176.584 176.094 0.031 0.000 1.051 150 V CA -0.715 61.592 62.300 0.012 0.000 0.893 150 V CB 1.913 33.744 31.823 0.013 0.000 0.999 150 V HN 0.632 nan 8.190 nan 0.000 0.426 151 E N 2.264 122.501 120.200 0.062 0.000 2.276 151 E HA 0.241 4.591 4.350 0.000 0.000 0.193 151 E C 1.106 177.759 176.600 0.087 0.000 0.983 151 E CA 0.560 57.008 56.400 0.079 0.000 0.861 151 E CB 0.203 29.966 29.700 0.105 0.000 0.817 151 E HN 0.795 nan 8.360 nan 0.000 0.485 152 L N 0.876 122.156 121.223 0.095 0.000 4.232 152 L HA -0.290 4.050 4.340 0.000 0.000 0.415 152 L C 1.248 178.271 176.870 0.255 0.000 1.168 152 L CA 0.431 55.363 54.840 0.152 0.000 0.966 152 L CB -1.540 40.546 42.059 0.046 0.000 2.052 152 L HN 0.163 nan 8.230 nan 0.000 0.887 153 E N -0.213 120.079 120.200 0.154 0.000 2.106 153 E HA -0.095 4.255 4.350 0.000 0.000 0.192 153 E C 1.317 177.968 176.600 0.084 0.000 0.984 153 E CA 1.107 57.573 56.400 0.110 0.000 0.806 153 E CB 0.100 29.848 29.700 0.079 0.000 0.750 153 E HN 0.469 nan 8.360 nan 0.000 0.458 154 S N 0.748 116.508 115.700 0.100 0.000 2.580 154 S HA 0.073 4.543 4.470 0.000 0.000 0.274 154 S C -1.979 172.664 174.600 0.071 0.000 1.329 154 S CA -1.525 56.716 58.200 0.068 0.000 1.036 154 S CB 0.940 64.186 63.200 0.077 0.000 0.919 154 S HN -0.184 nan 8.310 nan 0.000 0.515 155 P HA 0.091 nan 4.420 nan 0.000 0.237 155 P C 0.423 177.778 177.300 0.092 0.000 1.178 155 P CA 0.344 63.392 63.100 -0.086 0.000 0.766 155 P CB 0.072 31.713 31.700 -0.098 0.000 0.876 156 D N 0.119 120.585 120.400 0.110 0.000 2.123 156 D HA -0.095 4.545 4.640 0.000 0.000 0.196 156 D C 2.054 178.432 176.300 0.130 0.000 0.992 156 D CA 1.598 55.658 54.000 0.100 0.000 0.833 156 D CB -0.899 39.947 40.800 0.076 0.000 0.954 156 D HN 0.173 nan 8.370 nan 0.000 0.455 157 G N -1.229 107.678 108.800 0.179 0.000 3.233 157 G HA2 -0.083 3.877 3.960 0.000 0.000 0.227 157 G HA3 -0.083 3.877 3.960 0.000 0.000 0.227 157 G C 0.804 175.745 174.900 0.068 0.000 1.175 157 G CA -0.203 44.963 45.100 0.109 0.000 0.781 157 G HN 0.403 nan 8.290 nan 0.000 0.542 158 H N -0.340 118.752 119.070 0.036 0.000 2.536 158 H HA 0.076 4.632 4.556 0.000 0.000 0.276 158 H C 0.438 175.784 175.328 0.030 0.000 1.019 158 H CA 0.399 56.468 56.048 0.035 0.000 1.159 158 H CB 0.892 30.672 29.762 0.030 0.000 1.373 158 H HN 0.305 nan 8.280 nan 0.000 0.584 159 D N 0.237 120.700 120.400 0.105 0.000 2.556 159 D HA 0.050 4.690 4.640 0.000 0.000 0.237 159 D C -1.027 175.300 176.300 0.045 0.000 1.296 159 D CA 0.038 54.078 54.000 0.066 0.000 0.807 159 D CB 0.724 41.561 40.800 0.061 0.000 1.084 159 D HN 0.206 nan 8.370 nan 0.000 0.510 160 D N -1.608 118.817 120.400 0.041 0.000 2.245 160 D HA -0.048 4.592 4.640 0.000 0.000 0.125 160 D C 0.507 176.828 176.300 0.035 0.000 0.978 160 D CA -0.081 53.941 54.000 0.036 0.000 1.182 160 D CB 0.183 41.007 40.800 0.040 0.000 3.586 160 D HN -0.200 nan 8.370 nan 0.000 0.632 161 T N 2.810 117.379 114.554 0.025 0.000 2.929 161 T HA -0.083 4.267 4.350 0.000 0.000 0.271 161 T C 1.880 176.605 174.700 0.043 0.000 1.085 161 T CA 0.759 62.871 62.100 0.019 0.000 1.125 161 T CB -0.094 68.784 68.868 0.016 0.000 0.874 161 T HN 0.398 nan 8.240 nan 0.000 0.494 162 M N 0.599 120.234 119.600 0.059 0.000 2.549 162 M HA 0.098 4.578 4.480 0.000 0.000 0.260 162 M C 1.135 177.484 176.300 0.082 0.000 1.076 162 M CA 0.681 56.031 55.300 0.083 0.000 1.090 162 M CB -0.876 31.788 32.600 0.106 0.000 1.418 162 M HN 0.193 nan 8.290 nan 0.000 0.486 163 L N -0.450 120.813 121.223 0.066 0.000 2.591 163 L HA 0.074 4.414 4.340 0.000 0.000 0.228 163 L C 0.349 177.258 176.870 0.064 0.000 1.133 163 L CA 0.044 54.921 54.840 0.062 0.000 0.880 163 L CB -1.113 40.980 42.059 0.056 0.000 1.033 163 L HN 0.178 nan 8.230 nan 0.000 0.450 164 D N -0.175 120.265 120.400 0.066 0.000 2.493 164 D HA -0.015 4.625 4.640 0.000 0.000 0.240 164 D C -1.413 174.924 176.300 0.062 0.000 1.142 164 D CA -0.793 53.249 54.000 0.070 0.000 0.872 164 D CB 1.287 42.123 40.800 0.060 0.000 1.173 164 D HN -0.012 nan 8.370 nan 0.000 0.467 165 P HA -0.061 nan 4.420 nan 0.000 0.220 165 P C -0.208 177.125 177.300 0.055 0.000 1.152 165 P CA 0.809 63.941 63.100 0.054 0.000 0.812 165 P CB 0.200 31.934 31.700 0.055 0.000 0.792 166 E N 0.527 120.767 120.200 0.067 0.000 2.411 166 E HA 0.051 4.401 4.350 0.000 0.000 0.228 166 E C -0.195 176.424 176.600 0.031 0.000 1.169 166 E CA -0.187 56.257 56.400 0.073 0.000 1.421 166 E CB -0.639 29.137 29.700 0.128 0.000 1.333 166 E HN 0.485 nan 8.360 nan 0.000 0.434 167 Q N 1.090 120.898 119.800 0.014 0.000 2.388 167 Q HA 0.131 4.471 4.340 0.000 0.000 0.246 167 Q C -0.220 175.735 176.000 -0.075 0.000 1.246 167 Q CA 0.178 55.975 55.803 -0.011 0.000 0.895 167 Q CB 0.010 28.761 28.738 0.022 0.000 1.510 167 Q HN 0.043 nan 8.270 nan 0.000 0.503 168 R N 2.175 122.609 120.500 -0.110 0.000 2.531 168 R HA 0.352 4.692 4.340 0.000 0.000 0.273 168 R C -0.192 176.009 176.300 -0.166 0.000 1.070 168 R CA -0.731 55.257 56.100 -0.186 0.000 1.112 168 R CB 0.739 30.902 30.300 -0.229 0.000 1.049 168 R HN 0.563 nan 8.270 nan 0.000 0.508 169 I N 2.100 122.583 120.570 -0.144 0.000 2.321 169 I HA 0.055 4.225 4.170 0.000 0.000 0.291 169 I C -0.060 176.076 176.117 0.031 0.000 0.998 169 I CA -1.058 60.155 61.300 -0.146 0.000 1.227 169 I CB 0.926 38.791 38.000 -0.225 0.000 1.368 169 I HN 0.645 nan 8.210 nan 0.000 0.466 170 W N 7.243 128.473 121.300 -0.117 0.000 2.264 170 W HA 0.431 5.091 4.660 0.000 0.000 0.331 170 W C 1.212 177.757 176.519 0.043 0.000 1.364 170 W CA 1.149 58.469 57.345 -0.041 0.000 1.253 170 W CB 0.613 30.025 29.460 -0.079 0.000 1.215 170 W HN 0.873 nan 8.180 nan 0.000 0.561 171 G N 3.738 112.196 108.800 -0.570 0.000 2.234 171 G HA2 -0.428 3.532 3.960 0.000 0.000 0.260 171 G HA3 -0.428 3.532 3.960 0.000 0.000 0.260 171 G C 0.389 175.249 174.900 -0.067 0.000 0.987 171 G CA 0.568 45.346 45.100 -0.537 0.000 0.625 171 G HN 0.790 nan 8.290 nan 0.000 0.532 172 F N 0.539 120.417 119.950 -0.120 0.000 2.532 172 F HA 0.461 4.988 4.527 0.000 0.000 0.276 172 F C 1.791 177.566 175.800 -0.042 0.000 0.911 172 F CA 1.195 59.178 58.000 -0.029 0.000 1.196 172 F CB 0.396 39.362 39.000 -0.057 0.000 1.087 172 F HN 0.093 nan 8.300 nan 0.000 0.775 173 E N 0.202 120.308 120.200 -0.157 0.000 2.437 173 E HA 0.233 4.583 4.350 0.000 0.000 0.195 173 E C -0.884 175.591 176.600 -0.209 0.000 1.029 173 E CA -0.022 56.173 56.400 -0.341 0.000 0.948 173 E CB 0.607 29.924 29.700 -0.640 0.000 1.082 173 E HN 0.068 nan 8.360 nan 0.000 0.456 174 T N 0.002 114.478 114.554 -0.130 0.000 2.952 174 T HA 0.200 4.550 4.350 0.000 0.000 0.305 174 T C -0.564 174.185 174.700 0.082 0.000 1.064 174 T CA -0.871 61.186 62.100 -0.072 0.000 1.008 174 T CB 1.791 70.715 68.868 0.093 0.000 1.078 174 T HN -0.015 nan 8.240 nan 0.000 0.459 175 N N 0.854 119.671 118.700 0.195 0.000 2.322 175 N HA 0.328 5.068 4.740 0.000 0.000 0.270 175 N C -0.120 175.455 175.510 0.108 0.000 1.286 175 N CA -0.436 52.593 53.050 -0.034 0.000 0.948 175 N CB 0.013 38.123 38.487 -0.628 0.000 1.164 175 N HN 0.679 nan 8.380 nan 0.000 0.551 176 F N -2.495 117.647 119.950 0.320 0.000 2.983 176 F HA -0.141 4.386 4.527 0.000 0.000 0.288 176 F C 1.165 177.146 175.800 0.302 0.000 0.980 176 F CA 0.480 58.673 58.000 0.321 0.000 0.965 176 F CB -2.229 36.964 39.000 0.322 0.000 0.967 176 F HN 0.389 nan 8.300 nan 0.000 0.800 177 G N 0.485 109.363 108.800 0.130 0.000 2.553 177 G HA2 0.447 4.407 3.960 0.000 0.000 0.278 177 G HA3 0.447 4.407 3.960 0.000 0.000 0.278 177 G C 1.076 175.956 174.900 -0.034 0.000 1.349 177 G CA -0.224 44.705 45.100 -0.284 0.000 1.037 177 G HN 0.636 nan 8.290 nan 0.000 0.508 178 G N -1.323 107.304 108.800 -0.289 0.000 2.623 178 G HA2 0.063 4.023 3.960 0.000 0.000 0.214 178 G HA3 0.063 4.023 3.960 0.000 0.000 0.214 178 G C 0.952 175.889 174.900 0.062 0.000 1.138 178 G CA -0.238 44.911 45.100 0.082 0.000 0.794 178 G HN 0.354 nan 8.290 nan 0.000 0.535 179 L N 1.620 122.833 121.223 -0.017 0.000 2.511 179 L HA 0.535 4.875 4.340 0.000 0.000 0.239 179 L C 0.578 177.488 176.870 0.066 0.000 1.400 179 L CA -0.406 54.441 54.840 0.012 0.000 1.226 179 L CB -0.397 41.640 42.059 -0.036 0.000 1.475 179 L HN 0.220 nan 8.230 nan 0.000 0.428 180 A N 0.023 122.918 122.820 0.126 0.000 2.581 180 A HA 0.478 4.798 4.320 0.000 0.000 0.290 180 A C 0.339 178.035 177.584 0.188 0.000 1.119 180 A CA -0.571 51.594 52.037 0.214 0.000 0.670 180 A CB 1.044 20.277 19.000 0.389 0.000 1.280 180 A HN 0.340 nan 8.150 nan 0.000 0.425 181 E N -0.543 119.811 120.200 0.256 0.000 2.170 181 E HA 0.161 4.511 4.350 0.000 0.000 0.191 181 E C -0.274 176.294 176.600 -0.053 0.000 0.981 181 E CA 0.877 57.341 56.400 0.107 0.000 0.830 181 E CB 0.142 29.930 29.700 0.146 0.000 0.775 181 E HN 0.548 nan 8.360 nan 0.000 0.470 182 I N 0.168 120.597 120.570 -0.236 0.000 2.689 182 I HA 0.483 4.653 4.170 0.000 0.000 0.299 182 I C -0.781 175.229 176.117 -0.178 0.000 1.059 182 I CA -0.975 60.061 61.300 -0.439 0.000 1.055 182 I CB 2.142 39.582 38.000 -0.933 0.000 1.243 182 I HN -0.120 nan 8.210 nan 0.000 0.425 183 A N 4.988 127.787 122.820 -0.036 0.000 2.454 183 A HA 0.835 5.155 4.320 0.000 0.000 0.302 183 A C -1.645 175.998 177.584 0.099 0.000 1.079 183 A CA -0.526 51.622 52.037 0.185 0.000 0.731 183 A CB 1.782 21.000 19.000 0.362 0.000 1.299 183 A HN 0.593 nan 8.150 nan 0.000 0.413 184 L N 2.460 123.818 121.223 0.224 0.000 2.287 184 L HA 0.735 5.075 4.340 0.000 0.000 0.287 184 L C -0.416 176.505 176.870 0.085 0.000 1.022 184 L CA -0.250 54.640 54.840 0.083 0.000 0.814 184 L CB 1.512 43.561 42.059 -0.017 0.000 1.217 184 L HN 0.889 nan 8.230 nan 0.000 0.420 185 V N 1.405 121.221 119.914 -0.164 0.000 3.040 185 V HA 0.609 4.729 4.120 0.000 0.000 0.312 185 V C -0.320 175.617 176.094 -0.262 0.000 1.115 185 V CA -1.243 60.819 62.300 -0.395 0.000 0.998 185 V CB 1.661 33.027 31.823 -0.761 0.000 1.042 185 V HN 0.659 nan 8.190 nan 0.000 0.433 186 K N 1.244 121.483 120.400 -0.268 0.000 2.355 186 K HA 0.227 4.547 4.320 0.000 0.000 0.270 186 K C 1.414 177.843 176.600 -0.285 0.000 1.003 186 K CA 0.577 56.741 56.287 -0.204 0.000 0.957 186 K CB 1.121 33.514 32.500 -0.178 0.000 0.939 186 K HN 1.031 nan 8.250 nan 0.000 0.482 187 T N -1.674 112.770 114.554 -0.184 0.000 2.995 187 T HA -0.144 4.206 4.350 0.000 0.000 0.269 187 T C 1.130 175.721 174.700 -0.182 0.000 1.091 187 T CA 1.229 63.216 62.100 -0.189 0.000 1.128 187 T CB -0.432 68.442 68.868 0.010 0.000 0.891 187 T HN 0.752 nan 8.240 nan 0.000 0.492 188 N N 0.789 119.373 118.700 -0.193 0.000 2.551 188 N HA -0.028 4.712 4.740 0.000 0.000 0.199 188 N C 1.382 176.358 175.510 -0.891 0.000 1.277 188 N CA -0.131 52.683 53.050 -0.393 0.000 0.870 188 N CB -0.114 38.258 38.487 -0.190 0.000 1.028 188 N HN 0.521 nan 8.380 nan 0.000 0.452 189 Q N 0.171 119.536 119.800 -0.724 0.000 2.350 189 Q HA 0.274 4.614 4.340 0.000 0.000 0.225 189 Q C 0.109 175.758 176.000 -0.585 0.000 0.878 189 Q CA -0.046 55.154 55.803 -1.006 0.000 0.935 189 Q CB 0.834 29.001 28.738 -0.953 0.000 1.099 189 Q HN 0.426 nan 8.270 nan 0.000 0.527 190 L N 1.650 122.598 121.223 -0.458 0.000 2.349 190 L HA 0.372 4.712 4.340 0.000 0.000 0.275 190 L C -0.172 176.624 176.870 -0.122 0.000 1.115 190 L CA 0.163 54.670 54.840 -0.555 0.000 0.820 190 L CB 0.659 41.926 42.059 -1.321 0.000 1.135 190 L HN 0.059 nan 8.230 nan 0.000 0.445 191 M N 3.741 123.290 119.600 -0.084 0.000 2.593 191 M HA 0.471 4.951 4.480 0.000 0.000 0.290 191 M C -2.618 173.799 176.300 0.196 0.000 1.244 191 M CA -1.932 53.528 55.300 0.267 0.000 0.857 191 M CB 2.504 35.271 32.600 0.279 0.000 1.738 191 M HN 0.215 nan 8.290 nan 0.000 0.461 192 P HA 0.100 nan 4.420 nan 0.000 0.271 192 P C -1.309 176.062 177.300 0.117 0.000 1.216 192 P CA -0.291 62.979 63.100 0.283 0.000 0.776 192 P CB 0.422 32.286 31.700 0.274 0.000 0.881 193 K N 4.489 124.940 120.400 0.086 0.000 2.368 193 K HA 0.176 4.496 4.320 0.000 0.000 0.282 193 K C -2.161 174.435 176.600 -0.006 0.000 1.035 193 K CA -1.531 54.770 56.287 0.023 0.000 0.973 193 K CB -0.426 32.078 32.500 0.007 0.000 0.957 193 K HN 0.295 nan 8.250 nan 0.000 0.474 194 P HA -0.005 nan 4.420 nan 0.000 0.263 194 P C -0.342 176.935 177.300 -0.038 0.000 1.195 194 P CA 0.174 63.276 63.100 0.002 0.000 0.762 194 P CB 0.573 32.251 31.700 -0.036 0.000 0.799 195 K N 2.019 122.448 120.400 0.050 0.000 2.283 195 K HA -0.142 4.178 4.320 0.000 0.000 0.202 195 K C 1.549 178.154 176.600 0.008 0.000 1.048 195 K CA 0.995 57.282 56.287 -0.001 0.000 0.948 195 K CB -0.149 32.368 32.500 0.029 0.000 0.742 195 K HN 0.696 nan 8.250 nan 0.000 0.458 196 H N -0.326 118.707 119.070 -0.061 0.000 2.539 196 H HA 0.174 4.730 4.556 0.000 0.000 0.269 196 H C 0.386 175.685 175.328 -0.049 0.000 0.980 196 H CA -0.132 55.894 56.048 -0.037 0.000 1.152 196 H CB -0.206 29.563 29.762 0.011 0.000 1.407 196 H HN -0.012 nan 8.280 nan 0.000 0.564 197 L N 1.959 122.918 121.223 -0.439 0.000 2.352 197 L HA 0.303 4.643 4.340 0.000 0.000 0.269 197 L C 0.683 177.388 176.870 -0.275 0.000 1.034 197 L CA -1.007 53.617 54.840 -0.360 0.000 0.806 197 L CB 1.798 43.634 42.059 -0.372 0.000 1.244 197 L HN 0.090 nan 8.230 nan 0.000 0.447 198 T N -3.740 110.700 114.554 -0.190 0.000 2.828 198 T HA 0.070 4.420 4.350 0.000 0.000 0.290 198 T C 0.898 175.511 174.700 -0.145 0.000 1.019 198 T CA -0.295 61.699 62.100 -0.178 0.000 1.031 198 T CB 0.572 69.412 68.868 -0.047 0.000 1.001 198 T HN 0.549 nan 8.240 nan 0.000 0.531 199 W N 0.949 122.244 121.300 -0.008 0.000 2.302 199 W HA -0.170 4.490 4.660 0.000 0.000 0.320 199 W C 2.764 179.282 176.519 -0.002 0.000 1.241 199 W CA 1.280 58.624 57.345 -0.003 0.000 1.264 199 W CB -0.238 29.227 29.460 0.010 0.000 1.154 199 W HN 0.890 nan 8.180 nan 0.000 0.483 200 E N 1.010 121.348 120.200 0.230 0.000 2.110 200 E HA -0.229 4.121 4.350 0.000 0.000 0.193 200 E C 1.541 178.190 176.600 0.081 0.000 0.988 200 E CA 1.771 58.253 56.400 0.136 0.000 0.804 200 E CB -0.944 28.816 29.700 0.100 0.000 0.745 200 E HN 0.465 nan 8.360 nan 0.000 0.458 201 E N 1.017 121.243 120.200 0.043 0.000 2.106 201 E HA -0.064 4.286 4.350 0.000 0.000 0.192 201 E C 2.119 178.722 176.600 0.005 0.000 0.984 201 E CA 1.178 57.584 56.400 0.011 0.000 0.806 201 E CB -0.129 29.550 29.700 -0.034 0.000 0.750 201 E HN 0.439 nan 8.360 nan 0.000 0.458 202 A N 1.194 124.014 122.820 -0.000 0.000 1.969 202 A HA -0.023 4.297 4.320 0.000 0.000 0.218 202 A C 2.313 179.927 177.584 0.050 0.000 1.169 202 A CA 1.410 53.448 52.037 0.001 0.000 0.635 202 A CB -0.402 18.594 19.000 -0.006 0.000 0.810 202 A HN 0.278 nan 8.150 nan 0.000 0.445 203 A N -0.347 122.526 122.820 0.089 0.000 2.066 203 A HA 0.317 4.637 4.320 0.000 0.000 0.218 203 A C 2.351 179.976 177.584 0.069 0.000 1.157 203 A CA 1.516 53.610 52.037 0.095 0.000 0.670 203 A CB -0.692 18.379 19.000 0.117 0.000 0.804 203 A HN 0.868 nan 8.150 nan 0.000 0.453 204 A N 0.853 123.708 122.820 0.057 0.000 1.858 204 A HA -0.023 4.297 4.320 0.000 0.000 0.216 204 A C 0.246 177.854 177.584 0.040 0.000 1.190 204 A CA 1.830 53.899 52.037 0.054 0.000 0.617 204 A CB -1.341 17.697 19.000 0.064 0.000 0.827 204 A HN 0.498 nan 8.150 nan 0.000 0.443 205 P HA 0.085 nan 4.420 nan 0.000 0.230 205 P C 1.706 178.896 177.300 -0.183 0.000 1.168 205 P CA 1.073 64.087 63.100 -0.144 0.000 0.793 205 P CB -0.434 31.171 31.700 -0.158 0.000 0.851 206 G N 1.942 110.713 108.800 -0.049 0.000 3.026 206 G HA2 -0.375 3.585 3.960 0.000 0.000 0.247 206 G HA3 -0.375 3.585 3.960 0.000 0.000 0.247 206 G C 1.422 176.339 174.900 0.029 0.000 1.106 206 G CA 1.507 46.618 45.100 0.017 0.000 0.754 206 G HN 0.352 nan 8.290 nan 0.000 0.899 207 L N -0.003 121.267 121.223 0.078 0.000 2.012 207 L HA -0.123 4.217 4.340 0.000 0.000 0.210 207 L C 3.086 179.982 176.870 0.044 0.000 1.073 207 L CA 1.880 56.800 54.840 0.134 0.000 0.748 207 L CB -0.259 41.900 42.059 0.167 0.000 0.891 207 L HN 0.229 nan 8.230 nan 0.000 0.431 208 V N -0.395 119.500 119.914 -0.032 0.000 2.453 208 V HA -0.265 3.855 4.120 0.000 0.000 0.247 208 V C 2.221 178.237 176.094 -0.129 0.000 1.048 208 V CA 2.080 64.357 62.300 -0.039 0.000 1.049 208 V CB -0.917 30.928 31.823 0.036 0.000 0.672 208 V HN 0.569 nan 8.190 nan 0.000 0.457 209 N N 0.779 119.236 118.700 -0.405 0.000 2.106 209 N HA -0.179 4.561 4.740 0.000 0.000 0.188 209 N C 2.127 177.693 175.510 0.094 0.000 1.029 209 N CA 1.733 54.572 53.050 -0.353 0.000 0.848 209 N CB 0.046 38.186 38.487 -0.578 0.000 1.007 209 N HN 0.590 nan 8.380 nan 0.000 0.423 210 S N -0.294 115.437 115.700 0.051 0.000 2.382 210 S HA -0.093 4.377 4.470 0.000 0.000 0.228 210 S C 1.958 176.642 174.600 0.141 0.000 1.027 210 S CA 1.633 59.903 58.200 0.116 0.000 0.991 210 S CB -0.850 62.410 63.200 0.099 0.000 0.823 210 S HN 0.268 nan 8.310 nan 0.000 0.469 211 T N 2.761 117.369 114.554 0.090 0.000 2.746 211 T HA 0.072 4.422 4.350 0.000 0.000 0.267 211 T C 2.195 176.966 174.700 0.120 0.000 1.039 211 T CA 1.446 63.571 62.100 0.041 0.000 1.142 211 T CB -0.796 68.029 68.868 -0.073 0.000 0.866 211 T HN 0.643 nan 8.240 nan 0.000 0.444 212 A N 0.220 123.180 122.820 0.234 0.000 1.968 212 A HA -0.002 4.318 4.320 0.000 0.000 0.217 212 A C 2.062 179.702 177.584 0.094 0.000 1.169 212 A CA 1.081 53.349 52.037 0.385 0.000 0.638 212 A CB -0.869 18.427 19.000 0.494 0.000 0.812 212 A HN 0.563 nan 8.150 nan 0.000 0.446 213 Y N 0.539 120.718 120.300 -0.202 0.000 2.114 213 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 213 Y C 2.548 178.294 175.900 -0.257 0.000 1.143 213 Y CA 2.302 60.069 58.100 -0.555 0.000 1.135 213 Y CB -0.350 37.867 38.460 -0.406 0.000 0.980 213 Y HN 0.309 nan 8.280 nan 0.000 0.499 214 R N 0.259 120.708 120.500 -0.084 0.000 2.081 214 R HA -0.250 4.090 4.340 0.000 0.000 0.235 214 R C 2.457 178.679 176.300 -0.129 0.000 1.131 214 R CA 1.999 58.035 56.100 -0.106 0.000 0.960 214 R CB -0.461 29.857 30.300 0.031 0.000 0.856 214 R HN 0.580 nan 8.270 nan 0.000 0.436 215 Q N -0.036 119.733 119.800 -0.052 0.000 2.084 215 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 215 Q C 1.870 177.874 176.000 0.006 0.000 0.978 215 Q CA 1.684 57.476 55.803 -0.019 0.000 0.844 215 Q CB 0.048 28.778 28.738 -0.014 0.000 0.898 215 Q HN 0.377 nan 8.270 nan 0.000 0.426 216 L N -1.214 120.015 121.223 0.010 0.000 2.349 216 L HA 0.084 4.424 4.340 0.000 0.000 0.200 216 L C 1.833 178.605 176.870 -0.163 0.000 1.064 216 L CA 0.808 55.659 54.840 0.019 0.000 0.821 216 L CB 0.123 42.255 42.059 0.122 0.000 1.027 216 L HN 0.068 nan 8.230 nan 0.000 0.476 217 V N -0.877 118.789 119.914 -0.413 0.000 2.500 217 V HA 0.072 4.192 4.120 0.000 0.000 0.243 217 V C 1.528 177.340 176.094 -0.471 0.000 1.039 217 V CA 0.846 62.846 62.300 -0.501 0.000 1.053 217 V CB -0.584 30.736 31.823 -0.839 0.000 0.695 217 V HN 0.522 nan 8.190 nan 0.000 0.463 218 S N 1.622 116.969 115.700 -0.589 0.000 2.600 218 S HA 0.110 4.580 4.470 0.000 0.000 0.265 218 S C 1.342 175.836 174.600 -0.176 0.000 1.325 218 S CA 0.110 58.087 58.200 -0.373 0.000 1.002 218 S CB 1.121 64.136 63.200 -0.309 0.000 0.921 218 S HN 0.532 nan 8.310 nan 0.000 0.554 219 R N 1.649 122.091 120.500 -0.098 0.000 2.237 219 R HA 0.102 4.442 4.340 0.000 0.000 0.219 219 R C 1.031 177.307 176.300 -0.040 0.000 1.080 219 R CA 1.447 57.515 56.100 -0.053 0.000 0.995 219 R CB -0.814 29.470 30.300 -0.026 0.000 0.875 219 R HN 0.573 nan 8.270 nan 0.000 0.462 220 N N 0.273 118.947 118.700 -0.042 0.000 2.467 220 N HA 0.056 4.796 4.740 0.000 0.000 0.184 220 N C 0.603 176.094 175.510 -0.032 0.000 1.106 220 N CA 1.065 54.102 53.050 -0.022 0.000 0.892 220 N CB 0.584 39.069 38.487 -0.003 0.000 0.969 220 N HN 0.491 nan 8.380 nan 0.000 0.454 221 G N -0.386 108.378 108.800 -0.060 0.000 3.194 221 G HA2 0.489 4.449 3.960 0.000 0.000 0.160 221 G HA3 0.489 4.449 3.960 0.000 0.000 0.160 221 G C 0.558 175.431 174.900 -0.045 0.000 1.267 221 G CA 0.296 45.362 45.100 -0.056 0.000 0.962 221 G HN 0.113 nan 8.290 nan 0.000 0.612 222 A N -0.999 121.797 122.820 -0.041 0.000 2.208 222 A HA 0.542 4.862 4.320 0.000 0.000 0.209 222 A C 1.668 179.229 177.584 -0.038 0.000 1.161 222 A CA 1.463 53.485 52.037 -0.024 0.000 0.782 222 A CB -0.838 18.165 19.000 0.005 0.000 0.816 222 A HN 2.300 nan 8.150 nan 0.000 0.477 223 A N -0.479 122.300 122.820 -0.069 0.000 2.154 223 A HA -0.207 4.113 4.320 0.000 0.000 0.274 223 A C 0.488 178.042 177.584 -0.050 0.000 1.373 223 A CA 1.046 53.038 52.037 -0.074 0.000 0.751 223 A CB -2.058 16.910 19.000 -0.053 0.000 1.149 223 A HN 1.006 nan 8.150 nan 0.000 0.337 224 M N 1.026 120.594 119.600 -0.053 0.000 2.250 224 M HA 0.292 4.772 4.480 0.000 0.000 0.337 224 M C 0.525 176.816 176.300 -0.016 0.000 1.161 224 M CA 1.081 56.367 55.300 -0.024 0.000 1.088 224 M CB 0.206 32.798 32.600 -0.014 0.000 1.639 224 M HN 0.719 nan 8.290 nan 0.000 0.447 225 K N 3.748 124.144 120.400 -0.006 0.000 2.395 225 K HA 0.406 4.726 4.320 0.000 0.000 0.247 225 K C -1.113 175.490 176.600 0.006 0.000 0.973 225 K CA -1.035 55.252 56.287 -0.000 0.000 0.828 225 K CB 1.220 33.718 32.500 -0.003 0.000 1.272 225 K HN 0.729 nan 8.250 nan 0.000 0.439 226 Q N 0.686 120.491 119.800 0.010 0.000 2.330 226 Q HA 0.253 4.593 4.340 0.000 0.000 0.279 226 Q C 0.397 176.400 176.000 0.005 0.000 1.024 226 Q CA 0.686 56.496 55.803 0.011 0.000 0.900 226 Q CB 0.495 29.241 28.738 0.014 0.000 1.221 226 Q HN 1.017 nan 8.270 nan 0.000 0.396 227 G N 2.346 111.148 108.800 0.003 0.000 2.254 227 G HA2 -0.213 3.747 3.960 0.000 0.000 0.225 227 G HA3 -0.213 3.747 3.960 0.000 0.000 0.225 227 G C -0.387 174.508 174.900 -0.007 0.000 1.003 227 G CA -0.002 45.097 45.100 -0.003 0.000 0.622 227 G HN 0.719 nan 8.290 nan 0.000 0.507 228 D N 1.143 121.540 120.400 -0.006 0.000 2.449 228 D HA 0.271 4.912 4.640 0.000 0.000 0.236 228 D C 0.526 176.818 176.300 -0.014 0.000 1.149 228 D CA 0.379 54.373 54.000 -0.010 0.000 0.878 228 D CB 0.218 41.016 40.800 -0.005 0.000 1.198 228 D HN 0.495 nan 8.370 nan 0.000 0.446 229 N N 0.282 118.967 118.700 -0.025 0.000 2.439 229 N HA 0.293 5.033 4.740 0.000 0.000 0.249 229 N C -1.063 174.427 175.510 -0.033 0.000 1.003 229 N CA -0.485 52.544 53.050 -0.035 0.000 0.942 229 N CB 1.272 39.728 38.487 -0.053 0.000 1.115 229 N HN 0.020 nan 8.380 nan 0.000 0.505 230 V N 3.657 123.558 119.914 -0.022 0.000 2.313 230 V HA 0.200 4.320 4.120 0.000 0.000 0.278 230 V C -0.101 175.979 176.094 -0.025 0.000 1.017 230 V CA -0.786 61.513 62.300 -0.002 0.000 0.823 230 V CB 0.916 32.754 31.823 0.026 0.000 1.010 230 V HN 0.521 nan 8.190 nan 0.000 0.443 231 L N 7.426 128.618 121.223 -0.052 0.000 2.418 231 L HA 0.418 4.758 4.340 0.000 0.000 0.274 231 L C -0.293 176.536 176.870 -0.067 0.000 1.135 231 L CA 0.862 55.624 54.840 -0.130 0.000 0.870 231 L CB 0.123 42.051 42.059 -0.217 0.000 1.154 231 L HN 0.517 nan 8.230 nan 0.000 0.462 232 I N 5.269 125.790 120.570 -0.083 0.000 2.382 232 I HA 0.214 4.384 4.170 0.000 0.000 0.285 232 I C -0.772 175.382 176.117 0.062 0.000 1.007 232 I CA -0.594 60.751 61.300 0.074 0.000 1.142 232 I CB 0.660 38.681 38.000 0.035 0.000 1.289 232 I HN 0.612 nan 8.210 nan 0.000 0.453 233 W N 3.926 125.416 121.300 0.317 0.000 2.150 233 W HA 0.403 5.063 4.660 0.000 0.000 0.341 233 W C 1.487 178.234 176.519 0.380 0.000 1.276 233 W CA 0.385 57.871 57.345 0.235 0.000 1.238 233 W CB 0.563 30.027 29.460 0.006 0.000 1.128 233 W HN 0.776 nan 8.180 nan 0.000 0.581 234 G N 1.061 110.181 108.800 0.534 0.000 2.379 234 G HA2 -0.255 3.705 3.960 0.000 0.000 0.297 234 G HA3 -0.255 3.705 3.960 0.000 0.000 0.297 234 G C 0.951 176.053 174.900 0.337 0.000 1.004 234 G CA 0.314 45.676 45.100 0.438 0.000 0.921 234 G HN 0.974 nan 8.290 nan 0.000 0.511 235 A N -0.029 122.946 122.820 0.258 0.000 2.070 235 A HA 0.173 4.493 4.320 0.000 0.000 0.220 235 A C 2.567 180.245 177.584 0.156 0.000 1.159 235 A CA 2.364 54.501 52.037 0.166 0.000 0.656 235 A CB -0.366 18.700 19.000 0.110 0.000 0.800 235 A HN 1.770 nan 8.150 nan 0.000 0.453 236 S N -1.745 114.066 115.700 0.184 0.000 2.558 236 S HA 0.433 4.903 4.470 0.000 0.000 0.217 236 S C 0.798 175.579 174.600 0.302 0.000 0.975 236 S CA 0.432 58.764 58.200 0.220 0.000 0.912 236 S CB -0.109 63.189 63.200 0.163 0.000 0.776 236 S HN 0.931 nan 8.310 nan 0.000 0.526 237 G N -1.371 107.552 108.800 0.205 0.000 2.690 237 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 237 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 237 G C 0.449 175.406 174.900 0.096 0.000 1.403 237 G CA -0.077 45.114 45.100 0.151 0.000 0.864 237 G HN 0.883 nan 8.290 nan 0.000 0.480 238 G N 0.029 108.866 108.800 0.061 0.000 2.698 238 G HA2 -0.267 3.693 3.960 0.000 0.000 0.337 238 G HA3 -0.267 3.693 3.960 0.000 0.000 0.337 238 G C 1.423 176.416 174.900 0.155 0.000 1.286 238 G CA 1.304 46.485 45.100 0.134 0.000 1.000 238 G HN 1.519 nan 8.290 nan 0.000 0.547 239 L N 1.825 123.149 121.223 0.168 0.000 1.989 239 L HA 0.129 4.469 4.340 0.000 0.000 0.211 239 L C 3.262 180.214 176.870 0.136 0.000 1.071 239 L CA 3.427 58.377 54.840 0.183 0.000 0.749 239 L CB -1.158 40.928 42.059 0.044 0.000 0.890 239 L HN 0.855 nan 8.230 nan 0.000 0.431 240 G N -1.590 107.260 108.800 0.084 0.000 2.442 240 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 240 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 240 G C 1.680 176.562 174.900 -0.030 0.000 1.141 240 G CA 1.269 46.398 45.100 0.048 0.000 0.763 240 G HN 0.587 nan 8.290 nan 0.000 0.554 241 S N -0.031 115.638 115.700 -0.052 0.000 2.370 241 S HA -0.192 4.278 4.470 0.000 0.000 0.226 241 S C 2.163 176.586 174.600 -0.295 0.000 1.033 241 S CA 1.587 59.675 58.200 -0.186 0.000 1.011 241 S CB -0.662 62.221 63.200 -0.527 0.000 0.852 241 S HN 0.416 nan 8.310 nan 0.000 0.457 242 Y N 2.169 122.401 120.300 -0.114 0.000 2.263 242 Y HA 0.284 4.834 4.550 0.000 0.000 0.292 242 Y C 3.004 178.871 175.900 -0.054 0.000 1.130 242 Y CA 0.269 58.297 58.100 -0.121 0.000 1.179 242 Y CB -1.014 37.440 38.460 -0.010 0.000 0.998 242 Y HN 0.389 nan 8.280 nan 0.000 0.532 243 A N -0.290 122.525 122.820 -0.008 0.000 1.908 243 A HA -0.211 4.109 4.320 0.000 0.000 0.218 243 A C 2.274 179.791 177.584 -0.111 0.000 1.181 243 A CA 2.392 54.276 52.037 -0.255 0.000 0.627 243 A CB -1.264 16.991 19.000 -1.242 0.000 0.818 243 A HN 0.422 nan 8.150 nan 0.000 0.445 244 T N 0.058 114.548 114.554 -0.108 0.000 2.746 244 T HA -0.198 4.152 4.350 0.000 0.000 0.267 244 T C 2.058 176.744 174.700 -0.023 0.000 1.039 244 T CA 1.711 63.784 62.100 -0.045 0.000 1.142 244 T CB -0.301 68.559 68.868 -0.012 0.000 0.866 244 T HN 0.613 nan 8.240 nan 0.000 0.444 245 Q N -0.238 119.521 119.800 -0.067 0.000 2.050 245 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 245 Q C 2.127 178.072 176.000 -0.093 0.000 0.980 245 Q CA 1.358 57.093 55.803 -0.113 0.000 0.840 245 Q CB -0.321 28.279 28.738 -0.230 0.000 0.898 245 Q HN 0.454 nan 8.270 nan 0.000 0.424 246 F N 0.527 120.489 119.950 0.021 0.000 2.134 246 F HA -0.187 4.340 4.527 0.000 0.000 0.299 246 F C 2.414 178.217 175.800 0.006 0.000 1.097 246 F CA 1.110 59.128 58.000 0.031 0.000 1.264 246 F CB -0.862 38.166 39.000 0.047 0.000 1.001 246 F HN 0.064 nan 8.300 nan 0.000 0.479 247 A N 0.046 122.964 122.820 0.163 0.000 1.908 247 A HA -0.155 4.165 4.320 0.000 0.000 0.218 247 A C 2.282 179.903 177.584 0.062 0.000 1.181 247 A CA 1.681 53.767 52.037 0.082 0.000 0.627 247 A CB -1.081 17.938 19.000 0.031 0.000 0.818 247 A HN 0.387 nan 8.150 nan 0.000 0.445 248 L N -1.033 120.218 121.223 0.047 0.000 2.023 248 L HA -0.098 4.242 4.340 0.000 0.000 0.205 248 L C 3.101 179.996 176.870 0.041 0.000 1.073 248 L CA 0.957 55.817 54.840 0.033 0.000 0.745 248 L CB -0.579 41.492 42.059 0.021 0.000 0.900 248 L HN 0.395 nan 8.230 nan 0.000 0.435 249 A N 0.247 123.093 122.820 0.044 0.000 1.948 249 A HA -0.169 4.151 4.320 0.000 0.000 0.220 249 A C 2.174 179.801 177.584 0.073 0.000 1.177 249 A CA 1.900 53.966 52.037 0.049 0.000 0.636 249 A CB -1.126 17.898 19.000 0.039 0.000 0.815 249 A HN 0.477 nan 8.150 nan 0.000 0.449 250 G N -2.513 106.344 108.800 0.095 0.000 3.042 250 G HA2 0.387 4.347 3.960 0.000 0.000 0.212 250 G HA3 0.387 4.347 3.960 0.000 0.000 0.212 250 G C 1.086 176.016 174.900 0.051 0.000 1.166 250 G CA 0.509 45.659 45.100 0.082 0.000 0.767 250 G HN 1.648 nan 8.290 nan 0.000 0.546 251 G N -1.349 107.476 108.800 0.043 0.000 2.141 251 G HA2 0.126 4.086 3.960 0.000 0.000 0.242 251 G HA3 0.126 4.086 3.960 0.000 0.000 0.242 251 G C 0.449 175.362 174.900 0.021 0.000 0.982 251 G CA 0.233 45.350 45.100 0.029 0.000 0.662 251 G HN 1.294 nan 8.290 nan 0.000 0.527 252 A N -0.390 122.445 122.820 0.025 0.000 2.282 252 A HA 0.713 5.033 4.320 0.000 0.000 0.319 252 A C 0.337 177.927 177.584 0.011 0.000 1.121 252 A CA -0.177 51.869 52.037 0.016 0.000 0.836 252 A CB 0.608 19.619 19.000 0.018 0.000 1.146 252 A HN 0.455 nan 8.150 nan 0.000 0.494 253 N N 1.802 120.502 118.700 0.001 0.000 2.420 253 N HA 0.292 5.032 4.740 0.000 0.000 0.249 253 N C -2.741 172.763 175.510 -0.010 0.000 1.033 253 N CA -1.428 51.619 53.050 -0.005 0.000 0.944 253 N CB 1.056 39.536 38.487 -0.011 0.000 1.113 253 N HN 0.298 nan 8.380 nan 0.000 0.502 254 P HA 0.244 nan 4.420 nan 0.000 0.287 254 P C -0.634 176.652 177.300 -0.023 0.000 1.281 254 P CA -0.377 62.715 63.100 -0.014 0.000 0.781 254 P CB 0.928 32.623 31.700 -0.008 0.000 0.903 255 I N 4.514 125.059 120.570 -0.041 0.000 2.281 255 I HA 0.116 4.286 4.170 0.000 0.000 0.293 255 I C 0.290 176.377 176.117 -0.051 0.000 1.085 255 I CA -0.117 61.151 61.300 -0.052 0.000 1.257 255 I CB -0.173 37.772 38.000 -0.092 0.000 1.430 255 I HN 0.285 nan 8.210 nan 0.000 0.489 256 C N 6.357 125.649 119.300 -0.014 0.000 2.482 256 C HA 0.415 4.875 4.460 0.000 0.000 0.378 256 C C 0.604 175.612 174.990 0.029 0.000 1.284 256 C CA -0.842 58.182 59.018 0.011 0.000 1.826 256 C CB -0.257 27.501 27.740 0.030 0.000 2.473 256 C HN 0.439 nan 8.230 nan 0.000 0.562 257 V N 5.907 125.838 119.914 0.028 0.000 2.407 257 V HA 0.641 4.761 4.120 0.000 0.000 0.278 257 V C 0.300 176.487 176.094 0.155 0.000 1.037 257 V CA -0.108 62.242 62.300 0.082 0.000 0.900 257 V CB 1.000 32.824 31.823 0.001 0.000 0.983 257 V HN 0.809 nan 8.190 nan 0.000 0.459 258 V N 1.813 121.818 119.914 0.152 0.000 3.167 258 V HA 0.791 4.911 4.120 0.000 0.000 0.310 258 V C 0.439 176.613 176.094 0.134 0.000 1.207 258 V CA 0.119 62.504 62.300 0.142 0.000 1.059 258 V CB 1.877 33.761 31.823 0.102 0.000 1.079 258 V HN 0.783 nan 8.190 nan 0.000 0.446 259 S N -0.816 114.949 115.700 0.108 0.000 2.559 259 S HA 0.395 4.865 4.470 0.000 0.000 0.226 259 S C 0.604 175.233 174.600 0.050 0.000 1.030 259 S CA 0.447 58.696 58.200 0.081 0.000 0.956 259 S CB -0.184 63.064 63.200 0.081 0.000 0.900 259 S HN 1.988 nan 8.310 nan 0.000 0.510 260 S N 0.270 115.998 115.700 0.047 0.000 2.588 260 S HA 0.679 5.149 4.470 0.000 0.000 0.275 260 S C -2.824 171.791 174.600 0.025 0.000 1.130 260 S CA -1.225 56.992 58.200 0.029 0.000 0.855 260 S CB 1.470 64.685 63.200 0.025 0.000 1.116 260 S HN -0.097 nan 8.310 nan 0.000 0.472 261 P HA -0.133 nan 4.420 nan 0.000 0.216 261 P C 1.722 179.024 177.300 0.005 0.000 1.150 261 P CA 1.460 64.565 63.100 0.008 0.000 0.837 261 P CB 0.027 31.728 31.700 0.002 0.000 0.786 262 Q N 0.940 120.743 119.800 0.005 0.000 2.096 262 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 262 Q C 1.898 177.898 176.000 0.000 0.000 0.993 262 Q CA 2.311 58.113 55.803 -0.000 0.000 0.862 262 Q CB -0.660 28.081 28.738 0.005 0.000 0.915 262 Q HN 0.109 nan 8.270 nan 0.000 0.416 263 K N -0.309 120.103 120.400 0.020 0.000 2.148 263 K HA -0.034 4.286 4.320 0.000 0.000 0.204 263 K C 2.138 178.754 176.600 0.027 0.000 1.050 263 K CA 0.862 57.170 56.287 0.035 0.000 0.942 263 K CB -0.214 32.326 32.500 0.067 0.000 0.724 263 K HN 0.370 nan 8.250 nan 0.000 0.446 264 A N 1.796 124.630 122.820 0.023 0.000 1.877 264 A HA -0.193 4.127 4.320 0.000 0.000 0.216 264 A C 1.935 179.516 177.584 -0.004 0.000 1.186 264 A CA 1.450 53.498 52.037 0.018 0.000 0.620 264 A CB -0.276 18.736 19.000 0.019 0.000 0.822 264 A HN 0.149 nan 8.150 nan 0.000 0.443 265 E N -0.023 120.167 120.200 -0.017 0.000 2.110 265 E HA -0.149 4.201 4.350 0.000 0.000 0.193 265 E C 1.963 178.521 176.600 -0.070 0.000 0.988 265 E CA 0.926 57.304 56.400 -0.038 0.000 0.804 265 E CB -0.419 29.257 29.700 -0.039 0.000 0.745 265 E HN 0.738 nan 8.360 nan 0.000 0.458 266 I N 0.304 120.823 120.570 -0.085 0.000 2.208 266 I HA -0.333 3.837 4.170 0.000 0.000 0.245 266 I C 2.508 178.548 176.117 -0.129 0.000 1.097 266 I CA 0.827 62.026 61.300 -0.168 0.000 1.363 266 I CB -0.287 37.613 38.000 -0.168 0.000 1.051 266 I HN 0.142 nan 8.210 nan 0.000 0.413 267 C N 0.399 119.675 119.300 -0.040 0.000 2.429 267 C HA -0.136 4.324 4.460 0.000 0.000 0.277 267 C C 2.922 177.901 174.990 -0.018 0.000 1.262 267 C CA 0.786 59.802 59.018 -0.003 0.000 1.733 267 C CB -1.147 26.608 27.740 0.026 0.000 2.010 267 C HN 0.407 nan 8.230 nan 0.000 0.483 268 R N 1.203 121.688 120.500 -0.026 0.000 2.096 268 R HA -0.137 4.203 4.340 0.000 0.000 0.235 268 R C 2.369 178.647 176.300 -0.037 0.000 1.127 268 R CA 1.883 57.968 56.100 -0.025 0.000 0.968 268 R CB -0.392 29.894 30.300 -0.023 0.000 0.861 268 R HN 0.718 nan 8.270 nan 0.000 0.440 269 S N 0.107 115.768 115.700 -0.066 0.000 2.447 269 S HA -0.104 4.366 4.470 0.000 0.000 0.233 269 S C 1.873 176.436 174.600 -0.062 0.000 1.006 269 S CA 0.884 59.036 58.200 -0.080 0.000 0.957 269 S CB -0.078 63.042 63.200 -0.133 0.000 0.773 269 S HN 0.240 nan 8.310 nan 0.000 0.507 270 M N 0.623 120.195 119.600 -0.047 0.000 2.492 270 M HA 0.187 4.667 4.480 0.000 0.000 0.262 270 M C 1.681 177.987 176.300 0.011 0.000 1.090 270 M CA 0.871 56.172 55.300 0.000 0.000 1.110 270 M CB -0.133 32.484 32.600 0.029 0.000 1.407 270 M HN 0.674 nan 8.290 nan 0.000 0.470 271 G N 0.429 109.229 108.800 -0.001 0.000 2.148 271 G HA2 -0.120 3.840 3.960 0.000 0.000 0.203 271 G HA3 -0.120 3.840 3.960 0.000 0.000 0.203 271 G C 0.089 174.991 174.900 0.004 0.000 0.993 271 G CA -0.107 44.996 45.100 0.004 0.000 0.661 271 G HN 0.648 nan 8.290 nan 0.000 0.518 272 A N -0.676 122.146 122.820 0.003 0.000 2.371 272 A HA 0.824 5.144 4.320 0.000 0.000 0.257 272 A C 0.945 178.530 177.584 0.001 0.000 1.089 272 A CA 1.570 53.609 52.037 0.004 0.000 0.794 272 A CB 0.624 19.628 19.000 0.008 0.000 1.029 272 A HN 1.589 nan 8.150 nan 0.000 0.488 273 E N 0.324 120.525 120.200 0.001 0.000 2.475 273 E HA 0.536 4.886 4.350 0.000 0.000 0.205 273 E C 0.829 177.431 176.600 0.003 0.000 0.822 273 E CA 0.570 56.971 56.400 0.001 0.000 1.240 273 E CB -0.383 29.317 29.700 -0.000 0.000 1.222 273 E HN 1.767 nan 8.360 nan 0.000 0.581 274 A N 0.782 123.602 122.820 0.002 0.000 2.310 274 A HA 0.673 4.993 4.320 0.000 0.000 0.300 274 A C -0.280 177.311 177.584 0.011 0.000 1.269 274 A CA -0.058 51.981 52.037 0.003 0.000 0.909 274 A CB -0.444 18.551 19.000 -0.009 0.000 1.144 274 A HN 0.423 nan 8.150 nan 0.000 0.540 275 I N 3.091 123.675 120.570 0.025 0.000 2.534 275 I HA 0.384 4.554 4.170 0.000 0.000 0.288 275 I C -0.848 175.309 176.117 0.066 0.000 1.077 275 I CA -0.215 61.109 61.300 0.040 0.000 1.051 275 I CB 2.148 40.168 38.000 0.033 0.000 1.234 275 I HN 0.511 nan 8.210 nan 0.000 0.425 276 I N 4.779 125.408 120.570 0.099 0.000 2.433 276 I HA 0.289 4.459 4.170 0.000 0.000 0.292 276 I C -0.677 175.529 176.117 0.149 0.000 1.001 276 I CA -0.525 60.870 61.300 0.157 0.000 1.119 276 I CB 1.764 39.932 38.000 0.281 0.000 1.289 276 I HN 0.452 nan 8.210 nan 0.000 0.438 277 D N 6.111 126.579 120.400 0.114 0.000 2.428 277 D HA 0.213 4.853 4.640 0.000 0.000 0.221 277 D C 1.223 177.567 176.300 0.074 0.000 1.123 277 D CA -0.182 53.869 54.000 0.084 0.000 0.869 277 D CB 0.905 41.726 40.800 0.035 0.000 1.032 277 D HN 0.416 nan 8.370 nan 0.000 0.506 278 R N 2.397 122.986 120.500 0.149 0.000 2.133 278 R HA -0.224 4.116 4.340 0.000 0.000 0.245 278 R C 1.749 178.028 176.300 -0.034 0.000 1.137 278 R CA 1.536 57.734 56.100 0.162 0.000 0.947 278 R CB -0.048 30.366 30.300 0.190 0.000 0.865 278 R HN 0.447 nan 8.270 nan 0.000 0.437 279 N N -0.313 118.378 118.700 -0.015 0.000 2.171 279 N HA -0.059 4.682 4.740 0.000 0.000 0.184 279 N C 1.593 177.051 175.510 -0.087 0.000 1.021 279 N CA 1.334 54.356 53.050 -0.047 0.000 0.854 279 N CB -0.025 38.455 38.487 -0.012 0.000 0.994 279 N HN 0.241 nan 8.380 nan 0.000 0.426 280 A N 1.514 124.289 122.820 -0.075 0.000 1.930 280 A HA -0.088 4.232 4.320 0.000 0.000 0.217 280 A C 1.924 179.419 177.584 -0.150 0.000 1.175 280 A CA 1.125 53.111 52.037 -0.084 0.000 0.627 280 A CB -0.242 18.730 19.000 -0.048 0.000 0.815 280 A HN 0.236 nan 8.150 nan 0.000 0.443 281 E N -0.856 119.195 120.200 -0.249 0.000 2.208 281 E HA 0.074 4.424 4.350 0.000 0.000 0.193 281 E C 1.155 177.438 176.600 -0.528 0.000 0.988 281 E CA 0.723 56.847 56.400 -0.459 0.000 0.828 281 E CB -0.556 28.631 29.700 -0.854 0.000 0.763 281 E HN 0.846 nan 8.360 nan 0.000 0.478 282 G N 1.947 110.497 108.800 -0.415 0.000 2.385 282 G HA2 -0.265 3.695 3.960 0.000 0.000 0.294 282 G HA3 -0.265 3.695 3.960 0.000 0.000 0.294 282 G C -0.691 174.014 174.900 -0.324 0.000 1.070 282 G CA -0.071 44.860 45.100 -0.283 0.000 1.172 282 G HN 0.073 nan 8.290 nan 0.000 0.516 283 Y N -0.287 119.885 120.300 -0.213 0.000 2.319 283 Y HA 0.555 5.105 4.550 0.000 0.000 0.328 283 Y C 0.956 176.585 175.900 -0.452 0.000 1.133 283 Y CA -0.882 56.960 58.100 -0.429 0.000 1.265 283 Y CB 1.652 39.694 38.460 -0.697 0.000 1.218 283 Y HN 0.293 nan 8.280 nan 0.000 0.508 284 K N 3.314 123.553 120.400 -0.268 0.000 2.756 284 K HA 0.280 4.600 4.320 0.000 0.000 0.218 284 K C -0.535 175.993 176.600 -0.121 0.000 1.057 284 K CA -0.177 56.013 56.287 -0.161 0.000 1.056 284 K CB -0.052 32.413 32.500 -0.058 0.000 1.235 284 K HN 0.457 nan 8.250 nan 0.000 0.547 285 F N 0.539 120.558 119.950 0.114 0.000 2.407 285 F HA 0.074 4.601 4.527 0.000 0.000 0.299 285 F C 0.121 175.810 175.800 -0.185 0.000 1.097 285 F CA 0.361 58.368 58.000 0.011 0.000 1.422 285 F CB 0.076 39.149 39.000 0.121 0.000 1.067 285 F HN 0.330 nan 8.300 nan 0.000 0.539 286 W N 0.816 122.191 121.300 0.126 0.000 2.532 286 W HA 0.413 5.073 4.660 0.000 0.000 0.321 286 W C 0.876 177.401 176.519 0.011 0.000 1.037 286 W CA -1.154 56.229 57.345 0.065 0.000 1.220 286 W CB 1.072 30.575 29.460 0.073 0.000 1.361 286 W HN -0.291 nan 8.180 nan 0.000 0.468 287 K N 1.415 121.907 120.400 0.153 0.000 2.005 287 K HA 0.068 4.388 4.320 0.000 0.000 0.214 287 K C 1.022 177.695 176.600 0.121 0.000 1.030 287 K CA 1.036 57.375 56.287 0.087 0.000 0.955 287 K CB -0.755 31.757 32.500 0.019 0.000 0.767 287 K HN 0.545 nan 8.250 nan 0.000 0.446 288 D N 0.671 121.145 120.400 0.123 0.000 2.414 288 D HA 0.224 4.864 4.640 0.000 0.000 0.251 288 D C 1.108 177.538 176.300 0.217 0.000 1.252 288 D CA 0.388 54.460 54.000 0.121 0.000 0.999 288 D CB -0.117 40.733 40.800 0.083 0.000 1.093 288 D HN 0.437 nan 8.370 nan 0.000 0.515 289 E N -1.939 118.351 120.200 0.149 0.000 2.502 289 E HA 0.032 4.382 4.350 0.000 0.000 0.194 289 E C 1.163 177.984 176.600 0.369 0.000 1.062 289 E CA 1.018 57.514 56.400 0.159 0.000 0.867 289 E CB -0.606 29.125 29.700 0.051 0.000 0.888 289 E HN 0.720 nan 8.360 nan 0.000 0.510 290 H N -1.665 117.528 119.070 0.205 0.000 3.241 290 H HA 0.175 4.731 4.556 0.000 0.000 0.260 290 H C 0.362 175.883 175.328 0.321 0.000 1.084 290 H CA 0.601 56.791 56.048 0.236 0.000 1.203 290 H CB 1.504 31.339 29.762 0.121 0.000 1.524 290 H HN 0.320 nan 8.280 nan 0.000 0.521 291 T N 0.150 114.953 114.554 0.416 0.000 2.848 291 T HA 0.292 4.642 4.350 0.000 0.000 0.285 291 T C -0.543 174.156 174.700 -0.001 0.000 0.995 291 T CA -0.720 61.482 62.100 0.170 0.000 0.970 291 T CB 2.811 71.729 68.868 0.083 0.000 0.976 291 T HN 0.131 nan 8.240 nan 0.000 0.441 292 Q N 1.808 121.398 119.800 -0.350 0.000 2.199 292 Q HA 0.384 4.724 4.340 0.000 0.000 0.232 292 Q C -0.955 174.717 176.000 -0.548 0.000 0.969 292 Q CA -0.879 54.523 55.803 -0.668 0.000 0.925 292 Q CB 1.069 29.302 28.738 -0.842 0.000 1.198 292 Q HN 0.634 nan 8.270 nan 0.000 0.494 293 D N 0.514 120.512 120.400 -0.669 0.000 2.464 293 D HA 0.242 4.882 4.640 0.000 0.000 0.243 293 D C -2.088 173.532 176.300 -1.133 0.000 1.104 293 D CA -2.081 51.533 54.000 -0.643 0.000 0.883 293 D CB 1.459 42.061 40.800 -0.329 0.000 1.050 293 D HN 0.133 nan 8.370 nan 0.000 0.524 294 P HA -0.057 nan 4.420 nan 0.000 0.222 294 P C 1.022 177.962 177.300 -0.600 0.000 1.147 294 P CA 0.865 63.199 63.100 -1.277 0.000 0.790 294 P CB 0.490 31.760 31.700 -0.717 0.000 0.780 295 K N -0.435 119.729 120.400 -0.393 0.000 2.211 295 K HA -0.096 4.224 4.320 0.000 0.000 0.203 295 K C 1.877 178.412 176.600 -0.108 0.000 1.050 295 K CA 0.860 57.034 56.287 -0.188 0.000 0.945 295 K CB -0.106 32.318 32.500 -0.127 0.000 0.732 295 K HN 0.143 nan 8.250 nan 0.000 0.451 296 E N -0.234 119.888 120.200 -0.131 0.000 2.112 296 E HA -0.119 4.231 4.350 0.000 0.000 0.190 296 E C 1.795 178.554 176.600 0.265 0.000 0.979 296 E CA 0.704 57.149 56.400 0.076 0.000 0.814 296 E CB -0.001 29.742 29.700 0.070 0.000 0.762 296 E HN 0.361 nan 8.360 nan 0.000 0.460 297 W N 1.877 123.148 121.300 -0.048 0.000 2.318 297 W HA -0.148 4.512 4.660 0.000 0.000 0.313 297 W C 2.288 178.578 176.519 -0.380 0.000 1.221 297 W CA 0.705 57.859 57.345 -0.317 0.000 1.266 297 W CB -1.131 27.783 29.460 -0.911 0.000 1.150 297 W HN 0.125 nan 8.180 nan 0.000 0.496 298 K N 0.391 120.662 120.400 -0.215 0.000 2.057 298 K HA -0.187 4.133 4.320 0.000 0.000 0.207 298 K C 2.315 178.996 176.600 0.136 0.000 1.049 298 K CA 1.526 57.800 56.287 -0.022 0.000 0.931 298 K CB -0.245 32.257 32.500 0.003 0.000 0.714 298 K HN -0.059 nan 8.250 nan 0.000 0.440 299 R N -0.446 120.151 120.500 0.162 0.000 2.075 299 R HA -0.132 4.208 4.340 0.000 0.000 0.232 299 R C 2.224 178.733 176.300 0.348 0.000 1.126 299 R CA 1.353 57.597 56.100 0.241 0.000 0.963 299 R CB -0.312 30.151 30.300 0.272 0.000 0.858 299 R HN 0.204 nan 8.270 nan 0.000 0.435 300 F N 0.710 120.727 119.950 0.113 0.000 2.126 300 F HA -0.069 4.458 4.527 0.000 0.000 0.299 300 F C 1.954 177.794 175.800 0.067 0.000 1.096 300 F CA 1.702 59.675 58.000 -0.046 0.000 1.255 300 F CB -0.958 37.956 39.000 -0.144 0.000 0.997 300 F HN 0.049 nan 8.300 nan 0.000 0.479 301 G N -0.358 108.457 108.800 0.025 0.000 2.422 301 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 301 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 301 G C 1.842 176.726 174.900 -0.027 0.000 1.146 301 G CA 1.549 46.614 45.100 -0.058 0.000 0.769 301 G HN 0.584 nan 8.290 nan 0.000 0.547 302 K N 0.712 121.151 120.400 0.065 0.000 2.057 302 K HA 0.030 4.350 4.320 0.000 0.000 0.206 302 K C 2.386 179.017 176.600 0.051 0.000 1.050 302 K CA 1.733 58.058 56.287 0.063 0.000 0.935 302 K CB -0.585 31.971 32.500 0.093 0.000 0.715 302 K HN 0.375 nan 8.250 nan 0.000 0.439 303 R N 0.350 120.909 120.500 0.098 0.000 2.096 303 R HA 0.071 4.411 4.340 0.000 0.000 0.235 303 R C 2.181 178.492 176.300 0.019 0.000 1.127 303 R CA 1.488 57.652 56.100 0.106 0.000 0.968 303 R CB -0.553 29.898 30.300 0.251 0.000 0.861 303 R HN 0.555 nan 8.270 nan 0.000 0.440 304 I N 0.212 120.730 120.570 -0.087 0.000 2.090 304 I HA -0.311 3.859 4.170 0.000 0.000 0.236 304 I C 2.341 178.403 176.117 -0.092 0.000 1.064 304 I CA 1.714 62.919 61.300 -0.159 0.000 1.324 304 I CB -0.323 37.473 38.000 -0.340 0.000 1.044 304 I HN 0.199 nan 8.210 nan 0.000 0.399 305 R N 0.439 120.891 120.500 -0.079 0.000 2.139 305 R HA -0.229 4.111 4.340 0.000 0.000 0.243 305 R C 2.172 178.457 176.300 -0.026 0.000 1.145 305 R CA 1.503 57.573 56.100 -0.049 0.000 0.976 305 R CB -0.368 29.912 30.300 -0.034 0.000 0.866 305 R HN 0.451 nan 8.270 nan 0.000 0.449 306 E N 0.630 120.824 120.200 -0.010 0.000 2.085 306 E HA -0.163 4.188 4.350 0.000 0.000 0.194 306 E C 1.794 178.392 176.600 -0.003 0.000 0.994 306 E CA 1.050 57.451 56.400 0.002 0.000 0.801 306 E CB 0.036 29.748 29.700 0.020 0.000 0.743 306 E HN 0.301 nan 8.360 nan 0.000 0.453 307 L N -0.085 121.132 121.223 -0.009 0.000 2.313 307 L HA -0.038 4.302 4.340 0.000 0.000 0.214 307 L C 2.328 179.186 176.870 -0.020 0.000 1.119 307 L CA 1.223 56.057 54.840 -0.011 0.000 0.809 307 L CB -0.136 41.917 42.059 -0.009 0.000 0.933 307 L HN 0.261 nan 8.230 nan 0.000 0.449 308 T N -4.509 110.026 114.554 -0.031 0.000 3.040 308 T HA 0.247 4.597 4.350 0.000 0.000 0.250 308 T C 1.311 175.996 174.700 -0.025 0.000 1.058 308 T CA 0.387 62.467 62.100 -0.033 0.000 0.988 308 T CB 0.649 69.488 68.868 -0.049 0.000 0.993 308 T HN 0.340 nan 8.240 nan 0.000 0.519 309 G N 0.843 109.630 108.800 -0.020 0.000 2.248 309 G HA2 0.241 4.201 3.960 0.000 0.000 0.263 309 G HA3 0.241 4.201 3.960 0.000 0.000 0.263 309 G C 0.924 175.813 174.900 -0.018 0.000 1.082 309 G CA 0.149 45.240 45.100 -0.015 0.000 0.863 309 G HN 1.756 nan 8.290 nan 0.000 0.495 310 G N -1.609 107.178 108.800 -0.022 0.000 2.131 310 G HA2 -0.134 3.826 3.960 0.000 0.000 0.223 310 G HA3 -0.134 3.826 3.960 0.000 0.000 0.223 310 G C -0.077 174.803 174.900 -0.034 0.000 0.990 310 G CA 0.673 45.758 45.100 -0.024 0.000 0.671 310 G HN 1.064 nan 8.290 nan 0.000 0.521 311 E N 0.805 120.980 120.200 -0.042 0.000 2.179 311 E HA 0.457 4.807 4.350 0.000 0.000 0.275 311 E C -0.488 176.068 176.600 -0.073 0.000 0.945 311 E CA -0.926 55.444 56.400 -0.052 0.000 0.792 311 E CB 1.330 31.003 29.700 -0.045 0.000 1.125 311 E HN 0.242 nan 8.360 nan 0.000 0.397 312 D N 1.341 121.691 120.400 -0.083 0.000 2.447 312 D HA 0.201 4.841 4.640 0.000 0.000 0.265 312 D C 0.191 176.423 176.300 -0.112 0.000 1.250 312 D CA -0.249 53.684 54.000 -0.113 0.000 1.046 312 D CB 0.818 41.543 40.800 -0.124 0.000 1.095 312 D HN 0.229 nan 8.370 nan 0.000 0.555 313 I N 2.032 122.521 120.570 -0.135 0.000 2.396 313 I HA -0.011 4.159 4.170 0.000 0.000 0.289 313 I C 1.358 177.422 176.117 -0.089 0.000 1.056 313 I CA 0.083 61.312 61.300 -0.117 0.000 1.365 313 I CB 0.587 38.502 38.000 -0.143 0.000 1.407 313 I HN 0.198 nan 8.210 nan 0.000 0.509 314 D N 5.913 126.276 120.400 -0.063 0.000 2.103 314 D HA 0.074 4.714 4.640 0.000 0.000 0.199 314 D C 0.564 176.844 176.300 -0.035 0.000 0.978 314 D CA 1.645 55.618 54.000 -0.046 0.000 0.829 314 D CB 0.635 41.416 40.800 -0.032 0.000 0.981 314 D HN 0.387 nan 8.370 nan 0.000 0.464 315 I N 1.115 121.674 120.570 -0.018 0.000 2.478 315 I HA 0.139 4.309 4.170 0.000 0.000 0.287 315 I C -0.777 175.363 176.117 0.040 0.000 1.042 315 I CA -0.664 60.644 61.300 0.013 0.000 1.067 315 I CB 2.972 40.996 38.000 0.040 0.000 1.233 315 I HN -0.373 nan 8.210 nan 0.000 0.431 316 V N 6.254 126.195 119.914 0.046 0.000 2.383 316 V HA 0.209 4.329 4.120 0.000 0.000 0.275 316 V C -0.296 175.926 176.094 0.213 0.000 1.036 316 V CA -0.406 61.957 62.300 0.104 0.000 0.889 316 V CB 1.312 33.179 31.823 0.072 0.000 0.985 316 V HN 0.485 nan 8.190 nan 0.000 0.459 317 F N 4.787 124.829 119.950 0.153 0.000 2.515 317 F HA 0.338 4.865 4.527 0.000 0.000 0.353 317 F C 0.882 176.944 175.800 0.436 0.000 1.213 317 F CA -0.067 58.079 58.000 0.242 0.000 1.194 317 F CB 0.040 39.172 39.000 0.219 0.000 1.488 317 F HN 0.503 nan 8.300 nan 0.000 0.619 318 E N 3.013 123.328 120.200 0.192 0.000 2.349 318 E HA 0.175 4.525 4.350 0.000 0.000 0.262 318 E C 0.041 176.740 176.600 0.166 0.000 1.088 318 E CA 0.192 56.731 56.400 0.233 0.000 0.899 318 E CB 1.117 30.950 29.700 0.222 0.000 1.044 318 E HN 0.890 nan 8.360 nan 0.000 0.420 319 H N -1.938 117.160 119.070 0.046 0.000 1.989 319 H HA 0.096 4.652 4.556 0.000 0.000 0.131 319 H C -2.050 173.273 175.328 -0.009 0.000 0.960 319 H CA -0.122 55.933 56.048 0.012 0.000 0.529 319 H CB -0.887 28.893 29.762 0.030 0.000 0.442 319 H HN 0.286 nan 8.280 nan 0.000 0.320 320 P HA 0.096 nan 4.420 nan 0.000 0.217 320 P C 1.371 178.547 177.300 -0.206 0.000 1.150 320 P CA 2.925 65.837 63.100 -0.314 0.000 0.832 320 P CB 0.060 31.454 31.700 -0.511 0.000 0.787 321 G N -0.881 107.782 108.800 -0.229 0.000 2.578 321 G HA2 -0.325 3.635 3.960 0.000 0.000 0.232 321 G HA3 -0.325 3.635 3.960 0.000 0.000 0.232 321 G C 1.117 175.751 174.900 -0.444 0.000 1.176 321 G CA 0.203 45.148 45.100 -0.258 0.000 0.968 321 G HN 0.273 nan 8.290 nan 0.000 0.583 322 R N 0.706 120.992 120.500 -0.358 0.000 2.119 322 R HA -0.180 4.160 4.340 0.000 0.000 0.246 322 R C 2.414 178.736 176.300 0.037 0.000 1.146 322 R CA 2.723 58.699 56.100 -0.206 0.000 0.962 322 R CB -0.421 29.747 30.300 -0.221 0.000 0.863 322 R HN 0.549 nan 8.270 nan 0.000 0.442 323 E N -0.342 119.821 120.200 -0.061 0.000 2.110 323 E HA -0.145 4.205 4.350 0.000 0.000 0.193 323 E C 1.533 178.285 176.600 0.252 0.000 0.988 323 E CA 2.294 58.768 56.400 0.124 0.000 0.804 323 E CB -0.016 29.663 29.700 -0.034 0.000 0.745 323 E HN 0.574 nan 8.360 nan 0.000 0.458 324 T N -2.896 111.573 114.554 -0.141 0.000 2.990 324 T HA 0.083 4.434 4.350 0.000 0.000 0.249 324 T C 1.627 176.082 174.700 -0.409 0.000 1.039 324 T CA 0.003 61.798 62.100 -0.509 0.000 1.036 324 T CB -0.575 67.526 68.868 -1.279 0.000 0.994 324 T HN 0.123 nan 8.240 nan 0.000 0.489 325 F N 3.013 122.737 119.950 -0.377 0.000 2.269 325 F HA 0.189 4.716 4.527 0.000 0.000 0.301 325 F C 2.291 177.901 175.800 -0.316 0.000 1.082 325 F CA 1.000 58.800 58.000 -0.334 0.000 1.360 325 F CB -0.585 38.161 39.000 -0.425 0.000 1.041 325 F HN 0.277 nan 8.300 nan 0.000 0.512 326 G N -0.390 108.263 108.800 -0.245 0.000 2.414 326 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 326 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 326 G C 1.888 175.971 174.900 -1.361 0.000 1.188 326 G CA 0.766 45.481 45.100 -0.641 0.000 0.783 326 G HN 0.514 nan 8.290 nan 0.000 0.537 327 A N 0.863 122.966 122.820 -1.196 0.000 1.908 327 A HA -0.050 4.270 4.320 0.000 0.000 0.218 327 A C 2.718 180.058 177.584 -0.407 0.000 1.181 327 A CA 2.443 53.920 52.037 -0.934 0.000 0.627 327 A CB -0.746 17.565 19.000 -1.149 0.000 0.818 327 A HN 0.334 nan 8.150 nan 0.000 0.445 328 S N -0.463 115.051 115.700 -0.309 0.000 2.353 328 S HA -0.155 4.315 4.470 0.000 0.000 0.222 328 S C 1.881 176.263 174.600 -0.363 0.000 1.035 328 S CA 1.548 59.653 58.200 -0.158 0.000 1.025 328 S CB -0.615 62.480 63.200 -0.174 0.000 0.902 328 S HN 0.344 nan 8.310 nan 0.000 0.440 329 V N 0.620 120.172 119.914 -0.603 0.000 2.407 329 V HA -0.176 3.944 4.120 0.000 0.000 0.248 329 V C 1.953 177.801 176.094 -0.409 0.000 1.055 329 V CA 1.800 63.782 62.300 -0.530 0.000 1.049 329 V CB -0.737 30.732 31.823 -0.591 0.000 0.662 329 V HN 0.561 nan 8.190 nan 0.000 0.455 330 Y N 1.499 121.396 120.300 -0.673 0.000 2.145 330 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 330 Y C 2.404 178.074 175.900 -0.383 0.000 1.145 330 Y CA 2.286 59.984 58.100 -0.671 0.000 1.148 330 Y CB -0.217 37.707 38.460 -0.893 0.000 0.981 330 Y HN 0.180 nan 8.280 nan 0.000 0.507 331 V N -2.472 117.324 119.914 -0.197 0.000 2.871 331 V HA -0.018 4.102 4.120 0.000 0.000 0.256 331 V C 0.951 176.896 176.094 -0.249 0.000 1.082 331 V CA 0.945 63.121 62.300 -0.207 0.000 1.105 331 V CB -1.568 30.120 31.823 -0.225 0.000 0.713 331 V HN 0.294 nan 8.190 nan 0.000 0.473 332 T N 2.867 117.282 114.554 -0.231 0.000 2.905 332 T HA 0.092 4.443 4.350 0.000 0.000 0.299 332 T C 0.341 174.937 174.700 -0.173 0.000 1.024 332 T CA 0.173 62.163 62.100 -0.183 0.000 1.151 332 T CB 0.187 68.952 68.868 -0.172 0.000 0.987 332 T HN 0.624 nan 8.240 nan 0.000 0.535 333 R N 2.223 122.643 120.500 -0.134 0.000 2.756 333 R HA 0.046 4.386 4.340 0.000 0.000 0.264 333 R C 0.493 176.735 176.300 -0.096 0.000 1.026 333 R CA -0.312 55.721 56.100 -0.112 0.000 1.121 333 R CB 0.359 30.608 30.300 -0.086 0.000 0.999 333 R HN 0.565 nan 8.270 nan 0.000 0.449 334 K N 1.701 122.049 120.400 -0.086 0.000 2.453 334 K HA -0.046 4.274 4.320 0.000 0.000 0.280 334 K C 0.393 176.963 176.600 -0.050 0.000 1.045 334 K CA 1.329 57.575 56.287 -0.068 0.000 1.059 334 K CB 0.034 32.496 32.500 -0.063 0.000 0.901 334 K HN 0.829 nan 8.250 nan 0.000 0.475 335 G N 2.590 111.366 108.800 -0.041 0.000 2.143 335 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 335 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 335 G C 0.355 175.236 174.900 -0.032 0.000 0.981 335 G CA -0.081 45.003 45.100 -0.027 0.000 0.665 335 G HN 0.944 nan 8.290 nan 0.000 0.528 336 G N -1.356 107.416 108.800 -0.046 0.000 2.525 336 G HA2 0.685 4.645 3.960 0.000 0.000 0.287 336 G HA3 0.685 4.645 3.960 0.000 0.000 0.287 336 G C -0.282 174.590 174.900 -0.047 0.000 1.350 336 G CA 0.445 45.516 45.100 -0.049 0.000 1.039 336 G HN 0.739 nan 8.290 nan 0.000 0.513 337 T N -0.005 114.522 114.554 -0.045 0.000 2.881 337 T HA 0.449 4.799 4.350 0.000 0.000 0.290 337 T C -0.778 173.898 174.700 -0.040 0.000 1.000 337 T CA -0.082 61.996 62.100 -0.036 0.000 0.978 337 T CB 1.535 70.393 68.868 -0.017 0.000 0.997 337 T HN 0.292 nan 8.240 nan 0.000 0.443 338 I N 3.512 124.050 120.570 -0.053 0.000 2.330 338 I HA 0.309 4.479 4.170 0.000 0.000 0.286 338 I C 0.866 176.989 176.117 0.010 0.000 1.025 338 I CA -0.419 60.853 61.300 -0.047 0.000 1.197 338 I CB 1.265 39.167 38.000 -0.164 0.000 1.358 338 I HN 0.672 nan 8.210 nan 0.000 0.467 339 T N 1.174 115.738 114.554 0.018 0.000 2.837 339 T HA 0.617 4.967 4.350 0.000 0.000 0.285 339 T C -0.077 174.605 174.700 -0.031 0.000 0.984 339 T CA -0.639 61.454 62.100 -0.012 0.000 1.049 339 T CB 1.567 70.409 68.868 -0.043 0.000 0.947 339 T HN 0.517 nan 8.240 nan 0.000 0.472 340 T N 0.378 114.922 114.554 -0.017 0.000 2.909 340 T HA 0.509 4.859 4.350 0.000 0.000 0.299 340 T C 0.454 175.118 174.700 -0.060 0.000 1.073 340 T CA -0.382 61.715 62.100 -0.005 0.000 0.999 340 T CB 0.922 69.858 68.868 0.113 0.000 1.098 340 T HN 1.139 nan 8.240 nan 0.000 0.477 341 C N 2.428 121.690 119.300 -0.064 0.000 4.015 341 C HA 0.888 5.348 4.460 0.000 0.000 0.323 341 C C 0.354 175.326 174.990 -0.030 0.000 1.724 341 C CA 0.305 59.289 59.018 -0.056 0.000 1.828 341 C CB -1.000 26.679 27.740 -0.101 0.000 3.083 341 C HN 1.077 nan 8.230 nan 0.000 0.640 342 A N 0.494 123.314 122.820 0.001 0.000 2.581 342 A HA 0.827 5.147 4.320 0.000 0.000 0.290 342 A C -0.819 176.797 177.584 0.053 0.000 1.119 342 A CA 0.029 52.077 52.037 0.019 0.000 0.670 342 A CB 0.637 19.666 19.000 0.050 0.000 1.280 342 A HN 0.602 nan 8.150 nan 0.000 0.425 343 S N 0.521 116.256 115.700 0.058 0.000 2.356 343 S HA 0.310 4.780 4.470 0.000 0.000 0.171 343 S C 0.662 175.293 174.600 0.051 0.000 1.399 343 S CA 0.220 58.480 58.200 0.100 0.000 1.225 343 S CB 0.707 64.043 63.200 0.228 0.000 1.271 343 S HN 1.180 nan 8.310 nan 0.000 0.427 344 T N -0.983 113.582 114.554 0.017 0.000 2.942 344 T HA -0.086 4.264 4.350 0.000 0.000 0.265 344 T C 1.981 176.671 174.700 -0.016 0.000 1.062 344 T CA 1.249 63.358 62.100 0.015 0.000 1.139 344 T CB -0.300 68.572 68.868 0.008 0.000 0.883 344 T HN 0.533 nan 8.240 nan 0.000 0.468 345 S N 0.736 116.395 115.700 -0.067 0.000 2.522 345 S HA 0.482 4.952 4.470 0.000 0.000 0.227 345 S C 1.039 175.553 174.600 -0.143 0.000 0.986 345 S CA 0.016 58.151 58.200 -0.107 0.000 0.929 345 S CB -0.440 62.673 63.200 -0.144 0.000 0.769 345 S HN 1.246 nan 8.310 nan 0.000 0.529 346 G N 0.601 109.329 108.800 -0.120 0.000 2.306 346 G HA2 0.225 4.185 3.960 0.000 0.000 0.340 346 G HA3 0.225 4.185 3.960 0.000 0.000 0.340 346 G C -0.379 174.462 174.900 -0.098 0.000 1.630 346 G CA -0.372 44.607 45.100 -0.202 0.000 0.937 346 G HN 0.476 nan 8.290 nan 0.000 0.693 347 Y N -0.156 120.131 120.300 -0.022 0.000 2.466 347 Y HA 0.570 5.120 4.550 0.000 0.000 0.272 347 Y C 1.304 177.214 175.900 0.017 0.000 1.169 347 Y CA -0.601 57.491 58.100 -0.014 0.000 1.285 347 Y CB 0.393 38.790 38.460 -0.106 0.000 1.078 347 Y HN 0.248 nan 8.280 nan 0.000 0.523 348 M N 3.356 122.928 119.600 -0.047 0.000 2.497 348 M HA 0.148 4.628 4.480 0.000 0.000 0.336 348 M C -0.724 175.669 176.300 0.155 0.000 1.378 348 M CA -0.268 55.056 55.300 0.040 0.000 1.375 348 M CB -1.156 31.387 32.600 -0.094 0.000 1.337 348 M HN 0.362 nan 8.290 nan 0.000 0.461 349 H N 1.203 120.247 119.070 -0.043 0.000 2.610 349 H HA 0.285 4.841 4.556 0.000 0.000 0.336 349 H C -0.235 175.198 175.328 0.175 0.000 1.087 349 H CA -0.156 55.879 56.048 -0.021 0.000 1.405 349 H CB 1.657 31.200 29.762 -0.366 0.000 1.460 349 H HN 0.528 nan 8.280 nan 0.000 0.538 350 E N 3.081 123.530 120.200 0.416 0.000 2.266 350 E HA 0.275 4.625 4.350 0.000 0.000 0.268 350 E C -1.624 175.267 176.600 0.485 0.000 0.879 350 E CA -0.846 55.792 56.400 0.397 0.000 0.762 350 E CB 1.740 31.671 29.700 0.385 0.000 1.199 350 E HN 0.577 nan 8.360 nan 0.000 0.422 351 Y N 0.518 120.964 120.300 0.243 0.000 2.641 351 Y HA 0.354 4.904 4.550 0.000 0.000 0.333 351 Y C -1.528 174.479 175.900 0.178 0.000 1.174 351 Y CA -1.339 56.861 58.100 0.168 0.000 1.057 351 Y CB 1.015 39.585 38.460 0.184 0.000 1.322 351 Y HN 0.267 nan 8.280 nan 0.000 0.457 352 D N 2.267 122.796 120.400 0.216 0.000 2.339 352 D HA 0.078 4.718 4.640 0.000 0.000 0.241 352 D C 0.244 176.695 176.300 0.252 0.000 1.183 352 D CA 0.233 54.371 54.000 0.230 0.000 0.859 352 D CB 0.715 41.808 40.800 0.488 0.000 1.067 352 D HN 0.862 nan 8.370 nan 0.000 0.484 353 N N 3.595 122.336 118.700 0.069 0.000 2.459 353 N HA -0.079 4.661 4.740 0.000 0.000 0.181 353 N C 1.272 176.939 175.510 0.262 0.000 1.046 353 N CA 0.262 53.471 53.050 0.265 0.000 0.904 353 N CB 0.303 38.921 38.487 0.218 0.000 0.964 353 N HN 0.390 nan 8.380 nan 0.000 0.444 354 R N -0.522 119.948 120.500 -0.051 0.000 2.096 354 R HA -0.142 4.198 4.340 0.000 0.000 0.235 354 R C 1.522 177.439 176.300 -0.639 0.000 1.127 354 R CA 1.310 56.962 56.100 -0.746 0.000 0.968 354 R CB -0.311 29.591 30.300 -0.664 0.000 0.861 354 R HN 0.363 nan 8.270 nan 0.000 0.440 355 Y N 0.253 120.444 120.300 -0.183 0.000 2.373 355 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 355 Y C 2.223 178.046 175.900 -0.127 0.000 1.129 355 Y CA 0.688 58.689 58.100 -0.165 0.000 1.226 355 Y CB -0.025 38.363 38.460 -0.119 0.000 1.000 355 Y HN 0.054 nan 8.280 nan 0.000 0.549 356 L N -0.619 120.683 121.223 0.131 0.000 2.007 356 L HA -0.171 4.169 4.340 0.000 0.000 0.205 356 L C 2.237 179.195 176.870 0.147 0.000 1.073 356 L CA 2.236 57.166 54.840 0.150 0.000 0.744 356 L CB -1.117 41.135 42.059 0.322 0.000 0.898 356 L HN 0.569 nan 8.230 nan 0.000 0.435 357 W N 0.770 122.111 121.300 0.067 0.000 2.407 357 W HA -0.109 4.551 4.660 0.000 0.000 0.305 357 W C 2.109 178.628 176.519 -0.001 0.000 1.196 357 W CA 0.840 58.204 57.345 0.031 0.000 1.311 357 W CB -0.935 28.544 29.460 0.032 0.000 1.135 357 W HN -0.042 nan 8.180 nan 0.000 0.514 358 M N 1.091 120.334 119.600 -0.595 0.000 2.476 358 M HA -0.041 4.439 4.480 0.000 0.000 0.262 358 M C 1.071 177.244 176.300 -0.211 0.000 1.079 358 M CA 1.426 56.430 55.300 -0.493 0.000 1.104 358 M CB -0.236 31.917 32.600 -0.746 0.000 1.409 358 M HN 0.003 nan 8.290 nan 0.000 0.467 359 S N -0.133 115.477 115.700 -0.151 0.000 2.650 359 S HA 0.244 4.714 4.470 0.000 0.000 0.240 359 S C 0.404 174.982 174.600 -0.036 0.000 1.007 359 S CA -0.402 57.744 58.200 -0.089 0.000 0.984 359 S CB 0.453 63.596 63.200 -0.096 0.000 0.910 359 S HN 0.354 nan 8.310 nan 0.000 0.509 360 L N 1.087 122.313 121.223 0.006 0.000 3.717 360 L HA -0.204 4.136 4.340 0.000 0.000 0.414 360 L C 0.186 177.066 176.870 0.017 0.000 1.228 360 L CA 1.112 55.973 54.840 0.034 0.000 0.918 360 L CB -2.433 39.640 42.059 0.023 0.000 1.865 360 L HN 0.433 nan 8.230 nan 0.000 0.922 361 K N 1.016 121.423 120.400 0.012 0.000 2.098 361 K HA 0.681 5.001 4.320 0.000 0.000 0.244 361 K C 0.712 177.314 176.600 0.004 0.000 1.014 361 K CA -0.725 55.554 56.287 -0.013 0.000 0.917 361 K CB 1.314 33.785 32.500 -0.048 0.000 1.072 361 K HN 0.357 nan 8.250 nan 0.000 0.477 362 R N 0.107 120.597 120.500 -0.017 0.000 2.740 362 R HA 0.504 4.844 4.340 0.000 0.000 0.273 362 R C -1.258 175.028 176.300 -0.024 0.000 0.998 362 R CA -0.800 55.297 56.100 -0.005 0.000 0.900 362 R CB 0.804 31.108 30.300 0.007 0.000 1.223 362 R HN 0.458 nan 8.270 nan 0.000 0.466 363 I N 3.268 123.835 120.570 -0.006 0.000 2.355 363 I HA 0.369 4.539 4.170 0.000 0.000 0.288 363 I C -0.367 175.764 176.117 0.024 0.000 0.999 363 I CA -0.774 60.536 61.300 0.017 0.000 1.163 363 I CB 1.667 39.706 38.000 0.065 0.000 1.316 363 I HN 0.447 nan 8.210 nan 0.000 0.454 364 I N 5.495 126.076 120.570 0.018 0.000 2.362 364 I HA 0.389 4.559 4.170 0.000 0.000 0.289 364 I C 0.773 176.890 176.117 0.000 0.000 0.994 364 I CA -0.408 60.895 61.300 0.006 0.000 1.158 364 I CB 1.630 39.628 38.000 -0.003 0.000 1.315 364 I HN 0.610 nan 8.210 nan 0.000 0.451 365 G N 3.654 112.447 108.800 -0.011 0.000 2.415 365 G HA2 0.455 4.415 3.960 0.000 0.000 0.269 365 G HA3 0.455 4.415 3.960 0.000 0.000 0.269 365 G C -0.606 174.286 174.900 -0.013 0.000 1.209 365 G CA -0.097 44.987 45.100 -0.028 0.000 0.835 365 G HN 0.515 nan 8.290 nan 0.000 0.534 366 S N 0.086 115.780 115.700 -0.010 0.000 2.588 366 S HA 0.669 5.139 4.470 0.000 0.000 0.275 366 S C -1.631 173.022 174.600 0.087 0.000 1.130 366 S CA -0.718 57.497 58.200 0.025 0.000 0.855 366 S CB 1.851 65.044 63.200 -0.012 0.000 1.116 366 S HN 0.923 nan 8.310 nan 0.000 0.472 367 H N 1.290 120.344 119.070 -0.027 0.000 3.137 367 H HA 0.474 5.030 4.556 0.000 0.000 0.336 367 H C -0.116 175.272 175.328 0.100 0.000 1.055 367 H CA -0.395 55.638 56.048 -0.025 0.000 1.349 367 H CB -0.113 29.681 29.762 0.054 0.000 1.939 367 H HN 0.595 nan 8.280 nan 0.000 0.487 368 F N 1.664 121.452 119.950 -0.270 0.000 3.093 368 F HA -0.137 4.390 4.527 0.000 0.000 0.240 368 F C 0.756 176.529 175.800 -0.044 0.000 1.138 368 F CA 2.313 60.209 58.000 -0.174 0.000 1.408 368 F CB -1.442 37.410 39.000 -0.247 0.000 0.627 368 F HN 0.802 nan 8.300 nan 0.000 0.532 369 A N -0.350 122.602 122.820 0.220 0.000 2.605 369 A HA 0.588 4.908 4.320 0.000 0.000 0.294 369 A C -0.938 176.686 177.584 0.067 0.000 1.062 369 A CA -0.339 51.773 52.037 0.125 0.000 0.682 369 A CB 0.955 20.029 19.000 0.124 0.000 1.278 369 A HN 1.054 nan 8.150 nan 0.000 0.410 370 N N -0.005 118.729 118.700 0.056 0.000 2.347 370 N HA 0.157 4.897 4.740 0.000 0.000 0.253 370 N C 0.705 176.209 175.510 -0.010 0.000 1.274 370 N CA -0.181 52.887 53.050 0.029 0.000 0.941 370 N CB 0.099 38.618 38.487 0.053 0.000 1.200 370 N HN 0.610 nan 8.380 nan 0.000 0.514 371 Y N -0.194 119.998 120.300 -0.179 0.000 2.165 371 Y HA -0.130 4.420 4.550 0.000 0.000 0.286 371 Y C 2.388 178.237 175.900 -0.085 0.000 1.155 371 Y CA 1.542 59.501 58.100 -0.234 0.000 1.164 371 Y CB -0.401 38.027 38.460 -0.053 0.000 0.978 371 Y HN 0.699 nan 8.280 nan 0.000 0.513 372 R N 0.229 120.741 120.500 0.019 0.000 2.081 372 R HA -0.176 4.164 4.340 0.000 0.000 0.235 372 R C 2.142 178.481 176.300 0.066 0.000 1.131 372 R CA 1.917 58.003 56.100 -0.023 0.000 0.960 372 R CB -0.141 30.152 30.300 -0.012 0.000 0.856 372 R HN 0.433 nan 8.270 nan 0.000 0.436 373 E N -0.266 119.991 120.200 0.094 0.000 2.072 373 E HA -0.140 4.210 4.350 0.000 0.000 0.191 373 E C 1.948 178.556 176.600 0.013 0.000 0.985 373 E CA 1.098 57.597 56.400 0.164 0.000 0.801 373 E CB -0.094 29.747 29.700 0.236 0.000 0.750 373 E HN 0.431 nan 8.360 nan 0.000 0.452 374 A N 0.738 123.561 122.820 0.005 0.000 1.908 374 A HA -0.241 4.079 4.320 0.000 0.000 0.218 374 A C 2.042 179.622 177.584 -0.007 0.000 1.181 374 A CA 1.521 53.545 52.037 -0.021 0.000 0.627 374 A CB -0.856 18.065 19.000 -0.131 0.000 0.818 374 A HN 0.426 nan 8.150 nan 0.000 0.445 375 Y N 0.515 120.771 120.300 -0.075 0.000 2.114 375 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 375 Y C 2.353 178.164 175.900 -0.148 0.000 1.143 375 Y CA 2.377 60.426 58.100 -0.085 0.000 1.135 375 Y CB -0.306 38.058 38.460 -0.160 0.000 0.980 375 Y HN 0.459 nan 8.280 nan 0.000 0.499 376 E N -0.096 120.034 120.200 -0.116 0.000 2.085 376 E HA -0.260 4.090 4.350 0.000 0.000 0.194 376 E C 2.318 178.568 176.600 -0.583 0.000 0.994 376 E CA 1.080 57.294 56.400 -0.310 0.000 0.801 376 E CB -0.344 29.201 29.700 -0.259 0.000 0.743 376 E HN 0.609 nan 8.360 nan 0.000 0.453 377 A N 1.367 123.743 122.820 -0.740 0.000 1.858 377 A HA -0.266 4.054 4.320 0.000 0.000 0.216 377 A C 1.950 179.408 177.584 -0.208 0.000 1.190 377 A CA 1.957 53.703 52.037 -0.484 0.000 0.617 377 A CB -0.787 18.052 19.000 -0.269 0.000 0.827 377 A HN 0.269 nan 8.150 nan 0.000 0.443 378 N N -0.509 118.061 118.700 -0.217 0.000 2.223 378 N HA -0.191 4.549 4.740 0.000 0.000 0.185 378 N C 1.877 177.252 175.510 -0.226 0.000 1.016 378 N CA 1.558 54.502 53.050 -0.176 0.000 0.863 378 N CB -0.271 38.131 38.487 -0.141 0.000 0.983 378 N HN 0.511 nan 8.380 nan 0.000 0.429 379 R N -0.405 119.876 120.500 -0.365 0.000 2.096 379 R HA -0.064 4.276 4.340 0.000 0.000 0.235 379 R C 1.375 177.568 176.300 -0.177 0.000 1.127 379 R CA 0.955 56.852 56.100 -0.338 0.000 0.968 379 R CB -0.191 29.831 30.300 -0.463 0.000 0.861 379 R HN 0.211 nan 8.270 nan 0.000 0.440 380 L N 0.785 121.921 121.223 -0.145 0.000 2.141 380 L HA -0.068 4.272 4.340 0.000 0.000 0.209 380 L C 2.090 178.892 176.870 -0.112 0.000 1.094 380 L CA 1.385 56.177 54.840 -0.079 0.000 0.763 380 L CB -0.389 41.687 42.059 0.028 0.000 0.908 380 L HN 0.233 nan 8.230 nan 0.000 0.437 381 I N -0.942 119.566 120.570 -0.103 0.000 2.202 381 I HA -0.291 3.879 4.170 0.000 0.000 0.242 381 I C 2.530 178.657 176.117 0.016 0.000 1.091 381 I CA 1.208 62.465 61.300 -0.072 0.000 1.368 381 I CB -0.425 37.545 38.000 -0.050 0.000 1.058 381 I HN 0.205 nan 8.210 nan 0.000 0.410 382 A N 0.427 123.246 122.820 -0.003 0.000 1.972 382 A HA -0.186 4.134 4.320 0.000 0.000 0.219 382 A C 2.137 179.691 177.584 -0.050 0.000 1.169 382 A CA 1.443 53.509 52.037 0.048 0.000 0.635 382 A CB -0.363 18.622 19.000 -0.025 0.000 0.810 382 A HN 0.312 nan 8.150 nan 0.000 0.446 383 K N -1.141 119.200 120.400 -0.099 0.000 2.487 383 K HA 0.148 4.468 4.320 0.000 0.000 0.192 383 K C 0.987 177.464 176.600 -0.204 0.000 1.027 383 K CA 0.572 56.783 56.287 -0.125 0.000 1.054 383 K CB -0.141 32.310 32.500 -0.081 0.000 0.824 383 K HN 0.695 nan 8.250 nan 0.000 0.510 384 G N 2.395 111.027 108.800 -0.280 0.000 2.160 384 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 384 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 384 G C 0.750 175.343 174.900 -0.511 0.000 1.008 384 G CA 0.471 45.282 45.100 -0.481 0.000 0.724 384 G HN 0.292 nan 8.290 nan 0.000 0.514 385 K N -1.067 119.120 120.400 -0.355 0.000 2.284 385 K HA 0.249 4.569 4.320 0.000 0.000 0.198 385 K C 0.929 177.273 176.600 -0.427 0.000 1.048 385 K CA 0.543 56.658 56.287 -0.288 0.000 0.987 385 K CB 0.456 32.879 32.500 -0.127 0.000 0.800 385 K HN 0.397 nan 8.250 nan 0.000 0.486 386 I N 1.280 121.554 120.570 -0.493 0.000 2.569 386 I HA 0.241 4.411 4.170 0.000 0.000 0.296 386 I C -0.218 175.581 176.117 -0.529 0.000 1.028 386 I CA -0.648 60.360 61.300 -0.487 0.000 1.082 386 I CB 1.677 39.436 38.000 -0.402 0.000 1.264 386 I HN 0.049 nan 8.210 nan 0.000 0.429 387 H N 4.433 123.480 119.070 -0.038 0.000 2.622 387 H HA 0.429 4.985 4.556 0.000 0.000 0.363 387 H C -2.405 172.963 175.328 0.066 0.000 1.151 387 H CA -1.726 54.330 56.048 0.012 0.000 1.184 387 H CB 2.109 31.881 29.762 0.017 0.000 1.643 387 H HN 0.254 nan 8.280 nan 0.000 0.531 388 P HA 0.001 nan 4.420 nan 0.000 0.270 388 P C 0.372 177.729 177.300 0.096 0.000 1.223 388 P CA -0.183 63.020 63.100 0.171 0.000 0.785 388 P CB 0.722 32.474 31.700 0.087 0.000 0.923 389 T N -1.412 113.155 114.554 0.023 0.000 3.374 389 T HA 0.278 4.628 4.350 0.000 0.000 0.267 389 T C 0.512 175.181 174.700 -0.050 0.000 0.996 389 T CA -0.582 61.415 62.100 -0.172 0.000 0.977 389 T CB -0.644 67.720 68.868 -0.840 0.000 1.149 389 T HN 0.200 nan 8.240 nan 0.000 0.517 390 L N 1.629 122.872 121.223 0.033 0.000 2.540 390 L HA 0.159 4.499 4.340 0.000 0.000 0.276 390 L C 1.406 178.303 176.870 0.045 0.000 1.212 390 L CA 0.133 54.991 54.840 0.029 0.000 0.893 390 L CB 1.263 43.337 42.059 0.026 0.000 1.138 390 L HN 0.489 nan 8.230 nan 0.000 0.491 391 S N 3.598 119.300 115.700 0.003 0.000 2.506 391 S HA 0.131 4.601 4.470 0.000 0.000 0.230 391 S C 0.324 174.859 174.600 -0.108 0.000 1.066 391 S CA 0.292 58.480 58.200 -0.020 0.000 0.940 391 S CB 0.389 63.560 63.200 -0.049 0.000 0.818 391 S HN 0.690 nan 8.310 nan 0.000 0.518 392 K N -0.097 120.209 120.400 -0.157 0.000 2.597 392 K HA 0.384 4.704 4.320 0.000 0.000 0.282 392 K C -1.950 174.562 176.600 -0.147 0.000 0.975 392 K CA -0.451 55.713 56.287 -0.205 0.000 0.867 392 K CB 1.631 33.915 32.500 -0.360 0.000 1.465 392 K HN 0.119 nan 8.250 nan 0.000 0.417 393 T N 1.841 116.284 114.554 -0.185 0.000 2.886 393 T HA 0.463 4.813 4.350 0.000 0.000 0.292 393 T C -1.457 173.119 174.700 -0.206 0.000 1.012 393 T CA -0.479 61.566 62.100 -0.091 0.000 0.982 393 T CB 0.513 69.363 68.868 -0.029 0.000 1.018 393 T HN 0.331 nan 8.240 nan 0.000 0.451 394 Y N 1.245 121.543 120.300 -0.004 0.000 2.496 394 Y HA 0.542 5.092 4.550 0.000 0.000 0.331 394 Y C 1.260 177.167 175.900 0.010 0.000 1.140 394 Y CA -0.808 57.296 58.100 0.006 0.000 1.166 394 Y CB 1.279 39.744 38.460 0.009 0.000 1.249 394 Y HN 0.732 nan 8.280 nan 0.000 0.479 395 S N 1.053 116.855 115.700 0.169 0.000 2.624 395 S HA 0.081 4.551 4.470 0.000 0.000 0.263 395 S C 0.946 175.610 174.600 0.106 0.000 1.287 395 S CA -0.649 57.615 58.200 0.106 0.000 0.990 395 S CB 0.672 63.917 63.200 0.075 0.000 0.950 395 S HN 0.742 nan 8.310 nan 0.000 0.561 396 L N 1.319 122.584 121.223 0.069 0.000 2.012 396 L HA -0.120 4.220 4.340 0.000 0.000 0.210 396 L C 2.539 179.434 176.870 0.042 0.000 1.073 396 L CA 2.483 57.355 54.840 0.053 0.000 0.748 396 L CB -1.205 40.882 42.059 0.047 0.000 0.891 396 L HN 0.972 nan 8.230 nan 0.000 0.431 397 E N -0.345 119.881 120.200 0.043 0.000 2.347 397 E HA -0.198 4.152 4.350 0.000 0.000 0.196 397 E C 0.928 177.543 176.600 0.024 0.000 1.008 397 E CA 0.991 57.409 56.400 0.029 0.000 0.852 397 E CB -0.432 29.285 29.700 0.028 0.000 0.783 397 E HN 0.798 nan 8.360 nan 0.000 0.505 398 E N 0.857 121.088 120.200 0.051 0.000 2.499 398 E HA 0.146 4.496 4.350 0.000 0.000 0.207 398 E C 0.429 176.999 176.600 -0.050 0.000 1.034 398 E CA -0.189 56.235 56.400 0.040 0.000 1.098 398 E CB 0.467 30.257 29.700 0.149 0.000 1.148 398 E HN -0.031 nan 8.360 nan 0.000 0.447 399 T N 0.733 115.256 114.554 -0.051 0.000 2.867 399 T HA -0.096 4.254 4.350 0.000 0.000 0.268 399 T C 1.845 176.451 174.700 -0.157 0.000 1.057 399 T CA 1.387 63.425 62.100 -0.102 0.000 1.136 399 T CB -0.221 68.616 68.868 -0.053 0.000 0.874 399 T HN 0.530 nan 8.240 nan 0.000 0.466 400 G N 1.258 109.984 108.800 -0.122 0.000 2.491 400 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 400 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 400 G C 1.515 176.339 174.900 -0.128 0.000 1.180 400 G CA 1.401 46.432 45.100 -0.115 0.000 0.774 400 G HN 0.446 nan 8.290 nan 0.000 0.562 401 Q N 0.849 120.542 119.800 -0.178 0.000 2.096 401 Q HA 0.048 4.388 4.340 0.000 0.000 0.204 401 Q C 2.658 178.414 176.000 -0.406 0.000 0.982 401 Q CA 2.156 57.831 55.803 -0.214 0.000 0.850 401 Q CB -0.743 27.888 28.738 -0.178 0.000 0.901 401 Q HN 0.406 nan 8.270 nan 0.000 0.422 402 A N 0.277 122.652 122.820 -0.742 0.000 1.902 402 A HA -0.061 4.259 4.320 0.000 0.000 0.217 402 A C 2.318 179.751 177.584 -0.252 0.000 1.181 402 A CA 1.981 53.585 52.037 -0.722 0.000 0.623 402 A CB -1.247 17.425 19.000 -0.545 0.000 0.818 402 A HN 0.548 nan 8.150 nan 0.000 0.443 403 A N -1.575 121.136 122.820 -0.182 0.000 1.908 403 A HA -0.156 4.164 4.320 0.000 0.000 0.218 403 A C 2.144 179.691 177.584 -0.062 0.000 1.181 403 A CA 1.714 53.678 52.037 -0.121 0.000 0.627 403 A CB -0.848 18.078 19.000 -0.122 0.000 0.818 403 A HN 0.730 nan 8.150 nan 0.000 0.445 404 Y N 1.124 121.343 120.300 -0.135 0.000 2.224 404 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 404 Y C 1.825 177.705 175.900 -0.032 0.000 1.146 404 Y CA 1.957 60.019 58.100 -0.064 0.000 1.182 404 Y CB -0.232 38.188 38.460 -0.068 0.000 0.983 404 Y HN 0.385 nan 8.280 nan 0.000 0.524 405 D N -0.611 119.782 120.400 -0.011 0.000 2.084 405 D HA -0.192 4.448 4.640 0.000 0.000 0.194 405 D C 2.357 178.601 176.300 -0.093 0.000 0.990 405 D CA 1.960 55.950 54.000 -0.016 0.000 0.826 405 D CB -0.517 40.425 40.800 0.237 0.000 0.971 405 D HN 0.265 nan 8.370 nan 0.000 0.453 406 V N 0.430 120.309 119.914 -0.058 0.000 2.427 406 V HA -0.224 3.896 4.120 0.000 0.000 0.248 406 V C 2.310 178.347 176.094 -0.094 0.000 1.051 406 V CA 1.580 63.828 62.300 -0.087 0.000 1.048 406 V CB -0.625 31.101 31.823 -0.162 0.000 0.666 406 V HN 0.415 nan 8.190 nan 0.000 0.456 407 H N 0.408 119.322 119.070 -0.261 0.000 2.387 407 H HA -0.085 4.471 4.556 0.000 0.000 0.299 407 H C 2.080 177.218 175.328 -0.317 0.000 1.090 407 H CA 1.048 56.907 56.048 -0.315 0.000 1.332 407 H CB 0.339 29.888 29.762 -0.354 0.000 1.386 407 H HN 0.198 nan 8.280 nan 0.000 0.516 408 R N 0.545 120.770 120.500 -0.460 0.000 2.317 408 R HA 0.006 4.346 4.340 0.000 0.000 0.208 408 R C 0.201 176.335 176.300 -0.276 0.000 0.914 408 R CA 0.104 55.928 56.100 -0.460 0.000 1.060 408 R CB -0.637 29.333 30.300 -0.550 0.000 1.015 408 R HN 0.387 nan 8.270 nan 0.000 0.498 409 N N 0.043 118.626 118.700 -0.196 0.000 2.776 409 N HA -0.143 4.597 4.740 0.000 0.000 0.249 409 N C 0.468 175.892 175.510 -0.142 0.000 1.111 409 N CA 0.290 53.280 53.050 -0.100 0.000 0.711 409 N CB -1.385 37.067 38.487 -0.058 0.000 1.065 409 N HN 0.178 nan 8.380 nan 0.000 0.556 410 L N -0.988 120.072 121.223 -0.272 0.000 2.191 410 L HA -0.112 4.228 4.340 0.000 0.000 0.212 410 L C 0.625 177.169 176.870 -0.542 0.000 1.103 410 L CA 1.127 55.688 54.840 -0.464 0.000 0.769 410 L CB -0.247 41.419 42.059 -0.654 0.000 0.908 410 L HN 0.381 nan 8.230 nan 0.000 0.438 411 H N -1.431 117.665 119.070 0.043 0.000 2.690 411 H HA 0.274 4.830 4.556 0.000 0.000 0.368 411 H C 0.080 175.458 175.328 0.083 0.000 1.150 411 H CA -0.682 55.406 56.048 0.068 0.000 1.174 411 H CB 1.970 31.774 29.762 0.071 0.000 1.684 411 H HN -0.110 nan 8.280 nan 0.000 0.538 412 Q N 1.471 121.419 119.800 0.246 0.000 2.250 412 Q HA 0.120 4.460 4.340 0.000 0.000 0.200 412 Q C 1.229 177.345 176.000 0.194 0.000 0.941 412 Q CA 0.386 56.329 55.803 0.232 0.000 0.872 412 Q CB 0.242 29.149 28.738 0.282 0.000 0.965 412 Q HN 0.793 nan 8.270 nan 0.000 0.480 413 G N 0.953 109.895 108.800 0.236 0.000 2.588 413 G HA2 0.215 4.175 3.960 0.000 0.000 0.281 413 G HA3 0.215 4.175 3.960 0.000 0.000 0.281 413 G C -0.113 174.793 174.900 0.011 0.000 1.236 413 G CA -0.486 44.641 45.100 0.045 0.000 0.969 413 G HN -0.101 nan 8.290 nan 0.000 0.504 414 K N -0.517 119.860 120.400 -0.038 0.000 2.237 414 K HA 0.249 4.569 4.320 0.000 0.000 0.270 414 K C -0.354 176.238 176.600 -0.014 0.000 1.015 414 K CA -0.235 56.043 56.287 -0.015 0.000 0.949 414 K CB 1.761 34.267 32.500 0.011 0.000 0.976 414 K HN 0.108 nan 8.250 nan 0.000 0.472 415 V N 2.607 122.516 119.914 -0.007 0.000 2.318 415 V HA 0.278 4.398 4.120 0.000 0.000 0.271 415 V C 0.803 176.923 176.094 0.044 0.000 1.030 415 V CA -0.735 61.579 62.300 0.023 0.000 0.844 415 V CB 0.970 32.839 31.823 0.076 0.000 1.015 415 V HN 0.842 nan 8.190 nan 0.000 0.460 416 G N 3.459 112.294 108.800 0.059 0.000 2.462 416 G HA2 0.643 4.603 3.960 0.000 0.000 0.319 416 G HA3 0.643 4.603 3.960 0.000 0.000 0.319 416 G C -1.035 173.930 174.900 0.108 0.000 1.171 416 G CA -0.528 44.612 45.100 0.067 0.000 0.920 416 G HN 0.535 nan 8.290 nan 0.000 0.499 417 V N 1.057 121.025 119.914 0.090 0.000 2.569 417 V HA 0.291 4.411 4.120 0.000 0.000 0.301 417 V C -0.028 176.114 176.094 0.079 0.000 1.044 417 V CA -0.607 61.753 62.300 0.099 0.000 0.874 417 V CB 1.581 33.449 31.823 0.075 0.000 1.002 417 V HN 0.621 nan 8.190 nan 0.000 0.424 418 L N 3.728 124.996 121.223 0.076 0.000 2.410 418 L HA 0.212 4.552 4.340 0.000 0.000 0.273 418 L C 0.807 177.703 176.870 0.042 0.000 1.144 418 L CA -0.028 54.846 54.840 0.057 0.000 0.863 418 L CB 0.469 42.559 42.059 0.052 0.000 1.140 418 L HN 0.800 nan 8.230 nan 0.000 0.463 419 C N 2.490 121.801 119.300 0.019 0.000 3.544 419 C HA 0.089 4.549 4.460 0.000 0.000 0.276 419 C C 2.169 177.156 174.990 -0.004 0.000 1.526 419 C CA -0.181 58.847 59.018 0.015 0.000 1.636 419 C CB -0.256 27.494 27.740 0.017 0.000 1.986 419 C HN 0.815 nan 8.230 nan 0.000 0.666 420 L N 1.113 122.303 121.223 -0.055 0.000 2.416 420 L HA 0.229 4.569 4.340 0.000 0.000 0.216 420 L C 1.323 178.149 176.870 -0.074 0.000 1.098 420 L CA 0.047 54.847 54.840 -0.066 0.000 0.840 420 L CB -0.389 41.606 42.059 -0.107 0.000 0.981 420 L HN 0.289 nan 8.230 nan 0.000 0.462 421 A N 0.950 123.714 122.820 -0.094 0.000 2.545 421 A HA 0.147 4.467 4.320 0.000 0.000 0.253 421 A C -1.592 175.998 177.584 0.010 0.000 1.074 421 A CA -0.820 51.191 52.037 -0.042 0.000 0.760 421 A CB -0.207 18.795 19.000 0.004 0.000 1.005 421 A HN 0.054 nan 8.150 nan 0.000 0.506 422 P HA 0.022 nan 4.420 nan 0.000 0.231 422 P C 0.062 177.383 177.300 0.034 0.000 1.168 422 P CA 1.086 64.203 63.100 0.027 0.000 0.779 422 P CB 0.214 31.930 31.700 0.027 0.000 0.844 423 E N -1.878 118.350 120.200 0.048 0.000 2.423 423 E HA 0.307 4.657 4.350 0.000 0.000 0.280 423 E C -1.144 175.493 176.600 0.063 0.000 1.030 423 E CA -0.990 55.437 56.400 0.045 0.000 0.812 423 E CB 0.864 30.587 29.700 0.039 0.000 1.313 423 E HN -0.105 nan 8.360 nan 0.000 0.456 424 E N -0.346 119.882 120.200 0.046 0.000 2.392 424 E HA 0.369 4.719 4.350 0.000 0.000 0.259 424 E C 0.539 177.175 176.600 0.059 0.000 1.108 424 E CA 0.614 57.046 56.400 0.053 0.000 0.916 424 E CB 0.624 30.337 29.700 0.022 0.000 0.989 424 E HN 0.879 nan 8.360 nan 0.000 0.432 425 G N 0.942 109.780 108.800 0.062 0.000 2.175 425 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 425 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 425 G C 0.055 174.984 174.900 0.048 0.000 0.982 425 G CA -0.104 45.021 45.100 0.040 0.000 0.641 425 G HN 0.289 nan 8.290 nan 0.000 0.527 426 L N -0.589 120.702 121.223 0.113 0.000 2.399 426 L HA 0.655 4.995 4.340 0.000 0.000 0.265 426 L C 1.743 178.603 176.870 -0.016 0.000 1.089 426 L CA 0.447 55.374 54.840 0.146 0.000 0.802 426 L CB 1.380 43.615 42.059 0.295 0.000 1.180 426 L HN 0.962 nan 8.230 nan 0.000 0.454 427 G N 0.888 109.610 108.800 -0.129 0.000 2.176 427 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 427 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 427 G C 0.020 174.633 174.900 -0.479 0.000 0.986 427 G CA -0.230 44.489 45.100 -0.635 0.000 0.643 427 G HN 0.345 nan 8.290 nan 0.000 0.522 428 V N 1.389 121.154 119.914 -0.247 0.000 2.450 428 V HA 0.271 4.391 4.120 0.000 0.000 0.281 428 V C 1.647 177.680 176.094 -0.103 0.000 1.019 428 V CA 1.010 63.214 62.300 -0.161 0.000 1.062 428 V CB 1.057 32.830 31.823 -0.084 0.000 0.979 428 V HN 0.467 nan 8.190 nan 0.000 0.477 429 R N 2.136 122.581 120.500 -0.092 0.000 2.142 429 R HA 0.105 4.445 4.340 0.000 0.000 0.204 429 R C 0.505 176.802 176.300 -0.005 0.000 1.059 429 R CA 0.029 56.105 56.100 -0.041 0.000 1.055 429 R CB 0.270 30.545 30.300 -0.042 0.000 0.976 429 R HN 0.632 nan 8.270 nan 0.000 0.483 430 D N 0.849 121.259 120.400 0.016 0.000 2.494 430 D HA 0.183 4.823 4.640 0.000 0.000 0.217 430 D C 0.572 176.902 176.300 0.050 0.000 1.153 430 D CA -0.121 53.903 54.000 0.041 0.000 0.954 430 D CB 1.240 42.080 40.800 0.066 0.000 1.034 430 D HN 0.173 nan 8.370 nan 0.000 0.518 431 A N 3.686 126.522 122.820 0.027 0.000 1.902 431 A HA -0.188 4.132 4.320 0.000 0.000 0.217 431 A C 1.884 179.483 177.584 0.026 0.000 1.181 431 A CA 1.266 53.316 52.037 0.023 0.000 0.623 431 A CB -0.186 18.821 19.000 0.012 0.000 0.818 431 A HN 0.576 nan 8.150 nan 0.000 0.443 432 E N -1.016 119.195 120.200 0.019 0.000 2.072 432 E HA -0.138 4.212 4.350 0.000 0.000 0.191 432 E C 2.049 178.655 176.600 0.010 0.000 0.985 432 E CA 1.210 57.615 56.400 0.007 0.000 0.801 432 E CB -0.246 29.453 29.700 -0.000 0.000 0.750 432 E HN 0.707 nan 8.360 nan 0.000 0.452 433 M N 0.910 120.529 119.600 0.032 0.000 2.254 433 M HA -0.114 4.366 4.480 0.000 0.000 0.265 433 M C 2.402 178.783 176.300 0.136 0.000 1.066 433 M CA 1.103 56.434 55.300 0.052 0.000 1.123 433 M CB 0.102 32.703 32.600 0.002 0.000 1.388 433 M HN -0.073 nan 8.290 nan 0.000 0.425 434 R N 0.386 120.977 120.500 0.153 0.000 2.070 434 R HA -0.127 4.213 4.340 0.000 0.000 0.233 434 R C 2.009 178.366 176.300 0.094 0.000 1.137 434 R CA 1.837 58.044 56.100 0.178 0.000 0.945 434 R CB -0.510 29.860 30.300 0.116 0.000 0.845 434 R HN 0.440 nan 8.270 nan 0.000 0.430 435 A N 0.589 123.431 122.820 0.036 0.000 2.076 435 A HA -0.212 4.108 4.320 0.000 0.000 0.220 435 A C 2.015 179.571 177.584 -0.047 0.000 1.160 435 A CA 1.452 53.486 52.037 -0.004 0.000 0.653 435 A CB -0.499 18.494 19.000 -0.012 0.000 0.801 435 A HN 0.579 nan 8.150 nan 0.000 0.455 436 Q N -1.766 117.981 119.800 -0.089 0.000 2.389 436 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 436 Q C 0.657 176.417 176.000 -0.400 0.000 0.944 436 Q CA 0.807 56.458 55.803 -0.254 0.000 0.908 436 Q CB 0.090 28.629 28.738 -0.333 0.000 1.002 436 Q HN 0.844 nan 8.270 nan 0.000 0.493 437 H N -1.268 117.799 119.070 -0.005 0.000 3.233 437 H HA 0.062 4.618 4.556 0.000 0.000 0.263 437 H C 1.407 176.673 175.328 -0.103 0.000 1.168 437 H CA -0.165 55.858 56.048 -0.041 0.000 1.159 437 H CB 0.786 30.583 29.762 0.058 0.000 1.593 437 H HN 0.168 nan 8.280 nan 0.000 0.580 438 I N 1.768 122.356 120.570 0.031 0.000 2.208 438 I HA -0.245 3.925 4.170 0.000 0.000 0.245 438 I C 1.652 177.746 176.117 -0.038 0.000 1.097 438 I CA 1.624 62.925 61.300 0.002 0.000 1.363 438 I CB -0.017 37.983 38.000 0.001 0.000 1.051 438 I HN 0.015 nan 8.210 nan 0.000 0.413 439 D N 0.526 120.896 120.400 -0.051 0.000 2.144 439 D HA -0.118 4.522 4.640 0.000 0.000 0.199 439 D C 2.212 178.459 176.300 -0.089 0.000 0.984 439 D CA 1.500 55.464 54.000 -0.060 0.000 0.834 439 D CB -0.246 40.522 40.800 -0.053 0.000 0.955 439 D HN 0.503 nan 8.370 nan 0.000 0.465 440 A N 0.579 123.312 122.820 -0.146 0.000 1.897 440 A HA -0.070 4.250 4.320 0.000 0.000 0.215 440 A C 2.357 179.784 177.584 -0.261 0.000 1.181 440 A CA 0.578 52.467 52.037 -0.246 0.000 0.620 440 A CB -0.642 18.088 19.000 -0.450 0.000 0.821 440 A HN 0.159 nan 8.150 nan 0.000 0.443 441 I N 0.372 120.781 120.570 -0.268 0.000 2.194 441 I HA -0.272 3.898 4.170 0.000 0.000 0.246 441 I C 1.329 177.445 176.117 -0.002 0.000 1.093 441 I CA 1.224 62.472 61.300 -0.087 0.000 1.355 441 I CB -0.322 37.667 38.000 -0.018 0.000 1.046 441 I HN 0.252 nan 8.210 nan 0.000 0.413 442 N N 0.491 119.179 118.700 -0.020 0.000 2.383 442 N HA -0.022 4.718 4.740 0.000 0.000 0.192 442 N C 1.552 177.063 175.510 0.002 0.000 1.141 442 N CA 0.213 53.264 53.050 0.001 0.000 0.851 442 N CB -0.194 38.283 38.487 -0.017 0.000 0.976 442 N HN 0.286 nan 8.380 nan 0.000 0.465 443 R N -0.464 120.038 120.500 0.002 0.000 2.139 443 R HA -0.064 4.276 4.340 0.000 0.000 0.243 443 R C 0.396 176.563 176.300 -0.222 0.000 1.145 443 R CA 1.314 57.355 56.100 -0.097 0.000 0.976 443 R CB -0.049 30.203 30.300 -0.081 0.000 0.866 443 R HN 0.091 nan 8.270 nan 0.000 0.449 444 F N 0.204 120.128 119.950 -0.044 0.000 2.639 444 F HA 0.268 4.795 4.527 0.000 0.000 0.302 444 F C 0.335 176.120 175.800 -0.024 0.000 1.097 444 F CA -0.405 57.575 58.000 -0.033 0.000 1.294 444 F CB 0.392 39.365 39.000 -0.045 0.000 1.027 444 F HN -0.318 nan 8.300 nan 0.000 0.550 445 R N 1.904 122.454 120.500 0.083 0.000 2.421 445 R HA 0.019 4.359 4.340 0.000 0.000 0.305 445 R C 0.423 176.737 176.300 0.022 0.000 1.039 445 R CA 0.328 56.451 56.100 0.038 0.000 1.003 445 R CB -0.176 30.130 30.300 0.009 0.000 0.959 445 R HN 0.364 nan 8.270 nan 0.000 0.427 446 N N -0.731 117.981 118.700 0.019 0.000 2.878 446 N HA -0.180 4.560 4.740 0.000 0.000 0.247 446 N C 0.119 175.684 175.510 0.092 0.000 1.021 446 N CA 1.412 54.485 53.050 0.039 0.000 0.873 446 N CB -1.342 37.157 38.487 0.019 0.000 1.128 446 N HN 0.504 nan 8.380 nan 0.000 0.571 447 V N 0.000 119.984 119.914 0.117 0.000 2.409 447 V HA 0.000 4.120 4.120 0.000 0.000 0.244 447 V CA 0.000 62.383 62.300 0.139 0.000 1.235 447 V CB 0.000 31.853 31.823 0.051 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556