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 3ohz_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 3 V N 0.918 120.798 119.914 -0.057 0.000 3.173 3 V HA -0.051 4.068 4.120 -0.001 0.000 0.459 3 V C -1.050 175.019 176.094 -0.042 0.000 0.682 3 V CA 0.578 62.848 62.300 -0.050 0.000 1.997 3 V CB -0.286 31.525 31.823 -0.021 0.000 2.467 3 V HN 0.755 nan 8.190 nan 0.000 0.495 4 K N 4.994 125.364 120.400 -0.050 0.000 2.211 4 K HA 0.667 4.986 4.320 -0.001 0.000 0.275 4 K C -0.375 176.186 176.600 -0.065 0.000 1.024 4 K CA -0.864 55.357 56.287 -0.110 0.000 0.887 4 K CB 1.705 34.081 32.500 -0.207 0.000 1.084 4 K HN 0.454 nan 8.250 nan 0.000 0.463 5 K N 1.421 121.787 120.400 -0.056 0.000 2.209 5 K HA 0.515 4.834 4.320 -0.001 0.000 0.238 5 K C -0.604 175.982 176.600 -0.024 0.000 1.028 5 K CA -0.341 56.010 56.287 0.106 0.000 0.935 5 K CB 0.440 33.002 32.500 0.103 0.000 1.162 5 K HN 0.244 nan 8.250 nan 0.000 0.485 6 F N 0.079 120.071 119.950 0.070 0.000 2.577 6 F HA 0.433 4.960 4.527 -0.001 0.000 0.318 6 F C 0.196 176.053 175.800 0.095 0.000 1.065 6 F CA -1.096 56.972 58.000 0.114 0.000 0.929 6 F CB 1.412 40.493 39.000 0.135 0.000 1.237 6 F HN 0.097 nan 8.300 nan 0.000 0.468 7 K N 2.695 123.297 120.400 0.337 0.000 2.295 7 K HA 0.188 4.507 4.320 -0.001 0.000 0.270 7 K C -2.128 174.626 176.600 0.257 0.000 1.011 7 K CA -1.345 55.091 56.287 0.248 0.000 0.953 7 K CB 0.399 33.037 32.500 0.230 0.000 0.956 7 K HN 0.229 nan 8.250 nan 0.000 0.477 8 P HA -0.005 nan 4.420 nan 0.000 0.220 8 P C -0.432 176.844 177.300 -0.040 0.000 1.778 8 P CA -0.054 63.002 63.100 -0.073 0.000 0.912 8 P CB -0.522 31.106 31.700 -0.121 0.000 1.861 9 Y N -0.606 119.695 120.300 0.002 0.000 2.632 9 Y HA 0.201 4.750 4.550 -0.000 0.000 0.301 9 Y C 0.549 176.442 175.900 -0.012 0.000 1.172 9 Y CA -0.168 57.933 58.100 0.002 0.000 1.328 9 Y CB -1.001 37.474 38.460 0.027 0.000 1.016 9 Y HN 0.123 nan 8.280 nan 0.000 0.529 10 T N -2.410 111.930 114.554 -0.358 0.000 2.840 10 T HA 0.446 4.796 4.350 -0.001 0.000 0.317 10 T C -3.289 171.257 174.700 -0.257 0.000 1.401 10 T CA -1.912 60.040 62.100 -0.246 0.000 1.028 10 T CB 2.431 71.144 68.868 -0.258 0.000 1.317 10 T HN -0.137 nan 8.240 nan 0.000 0.495 11 P HA 0.154 nan 4.420 nan 0.000 0.274 11 P C 0.748 177.933 177.300 -0.192 0.000 1.264 11 P CA 1.132 64.120 63.100 -0.186 0.000 0.795 11 P CB 0.268 31.901 31.700 -0.111 0.000 1.064 12 S N -2.452 113.163 115.700 -0.142 0.000 3.119 12 S HA -0.274 4.195 4.470 -0.001 0.000 0.298 12 S C 0.905 175.395 174.600 -0.184 0.000 1.294 12 S CA 1.647 59.789 58.200 -0.096 0.000 1.091 12 S CB -2.109 61.035 63.200 -0.093 0.000 1.271 12 S HN 0.762 nan 8.310 nan 0.000 0.693 13 R N 1.028 121.363 120.500 -0.274 0.000 2.539 13 R HA 0.342 4.682 4.340 -0.001 0.000 0.342 13 R C 1.096 177.222 176.300 -0.291 0.000 0.941 13 R CA 0.300 56.171 56.100 -0.381 0.000 1.146 13 R CB 0.426 30.385 30.300 -0.568 0.000 1.541 13 R HN 0.682 nan 8.270 nan 0.000 0.525 14 R N -1.128 119.170 120.500 -0.337 0.000 2.515 14 R HA 0.350 4.689 4.340 -0.001 0.000 0.294 14 R C 0.065 176.088 176.300 -0.463 0.000 1.021 14 R CA 0.293 56.148 56.100 -0.407 0.000 1.081 14 R CB -0.109 29.835 30.300 -0.593 0.000 1.263 14 R HN 0.210 nan 8.270 nan 0.000 0.557 15 F N 0.019 119.944 119.950 -0.042 0.000 2.706 15 F HA 0.211 4.738 4.527 -0.001 0.000 0.370 15 F C 0.510 176.295 175.800 -0.025 0.000 0.828 15 F CA -1.102 56.881 58.000 -0.029 0.000 1.028 15 F CB 0.502 39.468 39.000 -0.056 0.000 0.981 15 F HN -0.032 nan 8.300 nan 0.000 0.617 16 M N 2.695 122.363 119.600 0.113 0.000 2.364 16 M HA 0.267 4.746 4.480 -0.001 0.000 0.342 16 M C -0.035 176.353 176.300 0.146 0.000 1.601 16 M CA 0.227 55.541 55.300 0.023 0.000 1.156 16 M CB 0.324 32.834 32.600 -0.149 0.000 1.912 16 M HN 0.096 nan 8.290 nan 0.000 0.460 17 T N 2.302 116.958 114.554 0.170 0.000 2.806 17 T HA 0.548 4.897 4.350 -0.001 0.000 0.290 17 T C -0.398 174.429 174.700 0.211 0.000 0.966 17 T CA -0.793 61.444 62.100 0.228 0.000 1.060 17 T CB 1.512 70.450 68.868 0.117 0.000 0.927 17 T HN 0.675 nan 8.240 nan 0.000 0.485 18 V N 3.555 123.657 119.914 0.313 0.000 2.630 18 V HA 0.765 4.884 4.120 -0.001 0.000 0.305 18 V C 0.794 176.903 176.094 0.025 0.000 1.046 18 V CA -0.645 61.791 62.300 0.227 0.000 0.934 18 V CB 1.230 33.291 31.823 0.398 0.000 1.003 18 V HN 1.382 nan 8.190 nan 0.000 0.451 19 A N 3.725 126.487 122.820 -0.097 0.000 2.492 19 A HA 0.231 4.550 4.320 -0.001 0.000 0.236 19 A C -0.015 177.183 177.584 -0.642 0.000 1.078 19 A CA 0.260 52.100 52.037 -0.328 0.000 0.773 19 A CB -0.041 18.764 19.000 -0.325 0.000 1.023 19 A HN 0.935 nan 8.150 nan 0.000 0.504 20 D N -0.220 119.889 120.400 -0.484 0.000 2.280 20 D HA 0.441 5.081 4.640 -0.001 0.000 0.236 20 D C -0.667 175.407 176.300 -0.377 0.000 1.082 20 D CA -0.281 53.497 54.000 -0.370 0.000 0.834 20 D CB 0.146 40.856 40.800 -0.150 0.000 1.100 20 D HN 0.280 nan 8.370 nan 0.000 0.486 21 F N 2.351 122.340 119.950 0.066 0.000 2.898 21 F HA 0.103 4.630 4.527 -0.001 0.000 0.290 21 F C 2.186 178.014 175.800 0.048 0.000 1.195 21 F CA -0.405 57.638 58.000 0.073 0.000 1.387 21 F CB -0.154 38.894 39.000 0.081 0.000 0.976 21 F HN 0.338 nan 8.300 nan 0.000 0.510 22 S N -0.101 115.671 115.700 0.120 0.000 2.354 22 S HA -0.214 4.255 4.470 -0.001 0.000 0.219 22 S C 1.301 175.951 174.600 0.084 0.000 1.035 22 S CA 1.215 59.465 58.200 0.083 0.000 1.037 22 S CB -0.343 62.879 63.200 0.038 0.000 0.956 22 S HN 0.438 nan 8.310 nan 0.000 0.428 23 E N 1.059 121.303 120.200 0.074 0.000 2.303 23 E HA 0.267 4.617 4.350 -0.001 0.000 0.211 23 E C -0.585 176.059 176.600 0.073 0.000 1.223 23 E CA -0.163 56.272 56.400 0.058 0.000 1.344 23 E CB -0.011 29.710 29.700 0.036 0.000 1.299 23 E HN 0.423 nan 8.360 nan 0.000 0.441 24 I N 2.169 122.803 120.570 0.107 0.000 2.307 24 I HA 0.000 4.169 4.170 -0.001 0.000 0.287 24 I C 0.403 176.561 176.117 0.069 0.000 1.054 24 I CA -0.020 61.346 61.300 0.111 0.000 1.218 24 I CB 1.033 39.144 38.000 0.185 0.000 1.398 24 I HN -0.122 nan 8.210 nan 0.000 0.475 25 T N 7.579 122.161 114.554 0.047 0.000 2.642 25 T HA -0.083 4.266 4.350 -0.001 0.000 0.258 25 T C 0.782 175.495 174.700 0.023 0.000 1.022 25 T CA -0.255 61.861 62.100 0.027 0.000 1.266 25 T CB -0.522 68.353 68.868 0.012 0.000 0.987 25 T HN 0.499 nan 8.240 nan 0.000 0.518 26 K N 3.895 124.307 120.400 0.020 0.000 2.007 26 K HA -0.101 4.219 4.320 -0.001 0.000 0.229 26 K C 0.858 177.461 176.600 0.005 0.000 1.282 26 K CA 0.677 56.971 56.287 0.012 0.000 1.456 26 K CB -0.956 31.549 32.500 0.009 0.000 0.818 26 K HN 0.476 nan 8.250 nan 0.000 0.433 27 T N -0.178 114.379 114.554 0.004 0.000 3.393 27 T HA 0.087 4.436 4.350 -0.001 0.000 0.231 27 T C 0.091 174.786 174.700 -0.009 0.000 0.983 27 T CA 0.507 62.611 62.100 0.006 0.000 1.272 27 T CB 0.202 69.085 68.868 0.025 0.000 1.214 27 T HN 0.727 nan 8.240 nan 0.000 0.368 28 E N 0.076 120.262 120.200 -0.023 0.000 3.696 28 E HA -0.128 4.221 4.350 -0.001 0.000 0.237 28 E C -2.293 174.287 176.600 -0.033 0.000 1.177 28 E CA 0.917 57.284 56.400 -0.055 0.000 2.065 28 E CB -2.028 27.632 29.700 -0.066 0.000 1.764 28 E HN 0.460 nan 8.360 nan 0.000 0.383 29 P HA 0.096 nan 4.420 nan 0.000 0.272 29 P C -0.553 176.764 177.300 0.028 0.000 1.230 29 P CA 0.345 63.441 63.100 -0.007 0.000 0.788 29 P CB 0.492 32.190 31.700 -0.003 0.000 0.949 30 E N 0.794 121.015 120.200 0.036 0.000 2.373 30 E HA 0.090 4.440 4.350 -0.001 0.000 0.263 30 E C 0.115 176.782 176.600 0.112 0.000 1.073 30 E CA -0.547 55.907 56.400 0.090 0.000 0.894 30 E CB 0.469 30.205 29.700 0.060 0.000 1.008 30 E HN 0.310 nan 8.360 nan 0.000 0.420 31 K N 1.722 122.236 120.400 0.189 0.000 2.237 31 K HA 0.022 4.342 4.320 -0.001 0.000 0.283 31 K C 0.216 176.869 176.600 0.089 0.000 1.080 31 K CA 0.063 56.408 56.287 0.096 0.000 0.965 31 K CB -0.033 32.460 32.500 -0.012 0.000 1.098 31 K HN 0.378 nan 8.250 nan 0.000 0.434 32 S N 4.012 119.746 115.700 0.057 0.000 2.555 32 S HA -0.029 4.440 4.470 -0.001 0.000 0.264 32 S C 0.871 175.495 174.600 0.040 0.000 1.378 32 S CA 0.853 59.080 58.200 0.045 0.000 0.996 32 S CB -0.095 63.121 63.200 0.027 0.000 0.869 32 S HN 0.744 nan 8.310 nan 0.000 0.546 33 L N -0.883 120.363 121.223 0.037 0.000 4.354 33 L HA -0.204 4.135 4.340 -0.001 0.000 0.053 33 L C 0.858 177.748 176.870 0.033 0.000 3.971 33 L CA 1.163 56.019 54.840 0.026 0.000 0.948 33 L CB -2.066 39.998 42.059 0.009 0.000 3.357 33 L HN 0.603 nan 8.230 nan 0.000 0.984 34 V N 3.868 123.792 119.914 0.017 0.000 2.382 34 V HA 0.272 4.391 4.120 -0.001 0.000 0.250 34 V C 0.535 176.680 176.094 0.085 0.000 1.069 34 V CA 0.661 62.972 62.300 0.019 0.000 1.130 34 V CB -1.153 30.647 31.823 -0.039 0.000 1.165 34 V HN 0.506 nan 8.190 nan 0.000 0.483 35 K N 4.768 125.236 120.400 0.112 0.000 5.248 35 K HA -0.121 4.199 4.320 -0.001 0.000 0.573 35 K C -2.792 173.874 176.600 0.109 0.000 2.577 35 K CA 0.392 56.758 56.287 0.132 0.000 2.028 35 K CB -0.883 31.744 32.500 0.212 0.000 2.551 35 K HN 0.550 nan 8.250 nan 0.000 0.155 36 P HA 0.446 nan 4.420 nan 0.000 0.287 36 P C -0.547 176.823 177.300 0.116 0.000 1.292 36 P CA -0.815 62.339 63.100 0.091 0.000 0.879 36 P CB 0.876 32.608 31.700 0.054 0.000 1.214 37 L N -0.052 121.279 121.223 0.180 0.000 2.375 37 L HA 0.460 4.799 4.340 -0.001 0.000 0.268 37 L C 1.118 178.057 176.870 0.116 0.000 1.058 37 L CA -1.138 53.778 54.840 0.126 0.000 0.803 37 L CB 0.424 42.545 42.059 0.103 0.000 1.212 37 L HN 0.410 nan 8.230 nan 0.000 0.451 38 K N 2.315 122.757 120.400 0.070 0.000 2.524 38 K HA -0.031 4.289 4.320 -0.001 0.000 0.279 38 K C -0.288 176.351 176.600 0.065 0.000 0.993 38 K CA 0.150 56.473 56.287 0.061 0.000 1.030 38 K CB 0.477 32.999 32.500 0.037 0.000 0.891 38 K HN 0.516 nan 8.250 nan 0.000 0.488 39 K N 4.290 124.740 120.400 0.082 0.000 2.354 39 K HA 0.106 4.425 4.320 -0.001 0.000 0.257 39 K C -1.092 175.532 176.600 0.040 0.000 1.062 39 K CA -0.414 55.913 56.287 0.067 0.000 0.971 39 K CB 0.786 33.379 32.500 0.155 0.000 1.305 39 K HN 0.540 nan 8.250 nan 0.000 0.449 40 T N 2.740 117.300 114.554 0.010 0.000 2.765 40 T HA 0.058 4.408 4.350 -0.001 0.000 0.284 40 T C 0.559 175.273 174.700 0.023 0.000 0.946 40 T CA 0.025 62.134 62.100 0.015 0.000 1.185 40 T CB 0.626 69.495 68.868 0.001 0.000 0.887 40 T HN 0.668 nan 8.240 nan 0.000 0.532 41 G N 1.592 110.415 108.800 0.038 0.000 2.507 41 G HA2 0.588 4.547 3.960 -0.001 0.000 0.271 41 G HA3 0.588 4.547 3.960 -0.001 0.000 0.271 41 G C 0.031 174.953 174.900 0.037 0.000 1.189 41 G CA -0.514 44.614 45.100 0.046 0.000 0.859 41 G HN 0.986 nan 8.290 nan 0.000 0.542 42 G N 0.782 109.605 108.800 0.038 0.000 2.289 42 G HA2 0.414 4.373 3.960 -0.001 0.000 0.315 42 G HA3 0.414 4.373 3.960 -0.001 0.000 0.315 42 G C 0.363 175.284 174.900 0.035 0.000 1.587 42 G CA -0.395 44.724 45.100 0.032 0.000 0.949 42 G HN 0.795 nan 8.290 nan 0.000 0.626 43 R N 1.149 121.671 120.500 0.037 0.000 2.148 43 R HA 0.029 4.369 4.340 -0.001 0.000 0.223 43 R C 0.854 177.169 176.300 0.025 0.000 1.088 43 R CA 1.287 57.409 56.100 0.037 0.000 0.985 43 R CB -0.366 29.958 30.300 0.040 0.000 0.880 43 R HN 0.503 nan 8.270 nan 0.000 0.451 44 N N 0.691 119.401 118.700 0.017 0.000 2.471 44 N HA 0.108 4.848 4.740 -0.001 0.000 0.288 44 N C -0.454 175.062 175.510 0.010 0.000 1.220 44 N CA -0.717 52.340 53.050 0.011 0.000 0.893 44 N CB 0.370 38.860 38.487 0.005 0.000 1.256 44 N HN 0.150 nan 8.380 nan 0.000 0.534 45 N N 0.003 118.706 118.700 0.006 0.000 2.374 45 N HA -0.055 4.684 4.740 -0.001 0.000 0.272 45 N C -0.519 174.993 175.510 0.002 0.000 1.340 45 N CA 0.286 53.338 53.050 0.003 0.000 0.919 45 N CB -0.816 37.671 38.487 -0.001 0.000 1.087 45 N HN 0.645 nan 8.380 nan 0.000 0.454 46 Q N -0.149 119.652 119.800 0.001 0.000 2.837 46 Q HA 0.475 4.815 4.340 -0.001 0.000 0.235 46 Q C 0.285 176.286 176.000 0.001 0.000 1.348 46 Q CA 0.053 55.856 55.803 0.001 0.000 0.990 46 Q CB -0.049 28.688 28.738 -0.001 0.000 1.570 46 Q HN 0.842 nan 8.270 nan 0.000 0.575 47 G N 1.121 109.923 108.800 0.003 0.000 2.698 47 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.200 47 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.200 47 G C -0.370 174.532 174.900 0.003 0.000 2.083 47 G CA -0.888 44.214 45.100 0.003 0.000 1.629 47 G HN 0.328 nan 8.290 nan 0.000 0.565 48 R N 1.033 121.535 120.500 0.003 0.000 2.486 48 R HA 0.608 4.947 4.340 -0.001 0.000 0.286 48 R C 0.352 176.654 176.300 0.003 0.000 0.999 48 R CA -0.779 55.323 56.100 0.004 0.000 0.993 48 R CB 1.364 31.669 30.300 0.008 0.000 1.084 48 R HN 0.777 nan 8.270 nan 0.000 0.487 49 I N 1.354 121.923 120.570 -0.002 0.000 2.556 49 I HA -0.026 4.144 4.170 -0.001 0.000 0.284 49 I C 0.710 176.831 176.117 0.007 0.000 1.114 49 I CA 0.610 61.906 61.300 -0.007 0.000 1.418 49 I CB 0.865 38.846 38.000 -0.032 0.000 1.394 49 I HN 0.787 nan 8.210 nan 0.000 0.552 50 T N 3.452 118.012 114.554 0.010 0.000 3.144 50 T HA 0.339 4.689 4.350 -0.001 0.000 0.290 50 T C -0.126 174.592 174.700 0.030 0.000 0.966 50 T CA -0.259 61.850 62.100 0.016 0.000 0.907 50 T CB -0.063 68.804 68.868 -0.002 0.000 1.152 50 T HN 0.339 nan 8.240 nan 0.000 0.532 51 V N 2.126 122.062 119.914 0.036 0.000 2.559 51 V HA 0.461 4.581 4.120 -0.001 0.000 0.289 51 V C -0.475 175.644 176.094 0.042 0.000 1.036 51 V CA -1.098 61.245 62.300 0.071 0.000 0.887 51 V CB 1.645 33.516 31.823 0.080 0.000 1.022 51 V HN 0.343 nan 8.190 nan 0.000 0.442 52 R N 3.406 123.909 120.500 0.005 0.000 2.774 52 R HA 0.470 4.809 4.340 -0.001 0.000 0.269 52 R C 0.279 176.533 176.300 -0.077 0.000 1.068 52 R CA -0.121 55.794 56.100 -0.307 0.000 1.180 52 R CB 0.016 29.795 30.300 -0.868 0.000 1.077 52 R HN 0.591 nan 8.270 nan 0.000 0.513 53 F N -2.144 117.826 119.950 0.033 0.000 2.988 53 F HA -0.280 4.246 4.527 -0.001 0.000 0.287 53 F C 0.154 175.994 175.800 0.066 0.000 0.781 53 F CA 0.550 58.574 58.000 0.039 0.000 1.221 53 F CB -1.331 37.698 39.000 0.048 0.000 1.392 53 F HN 0.409 nan 8.300 nan 0.000 0.425 54 R N 0.726 121.322 120.500 0.161 0.000 2.643 54 R HA 0.841 5.180 4.340 -0.001 0.000 0.272 54 R C 0.706 177.067 176.300 0.101 0.000 0.995 54 R CA 0.060 56.240 56.100 0.132 0.000 1.032 54 R CB 1.580 31.943 30.300 0.105 0.000 1.126 54 R HN 0.410 nan 8.270 nan 0.000 0.505 55 G N -0.736 108.126 108.800 0.102 0.000 2.339 55 G HA2 0.328 4.288 3.960 -0.001 0.000 0.381 55 G HA3 0.328 4.288 3.960 -0.001 0.000 0.381 55 G C -0.124 174.835 174.900 0.098 0.000 1.400 55 G CA 0.055 45.208 45.100 0.087 0.000 1.002 55 G HN 0.842 nan 8.290 nan 0.000 0.633 56 G N -0.825 108.028 108.800 0.089 0.000 2.668 56 G HA2 0.435 4.394 3.960 -0.001 0.000 0.266 56 G HA3 0.435 4.394 3.960 -0.001 0.000 0.266 56 G C 1.579 176.556 174.900 0.127 0.000 1.328 56 G CA 1.590 46.749 45.100 0.098 0.000 0.911 56 G HN 3.214 nan 8.290 nan 0.000 0.567 57 G N -2.366 106.526 108.800 0.152 0.000 2.895 57 G HA2 0.277 4.237 3.960 -0.001 0.000 0.686 57 G HA3 0.277 4.237 3.960 -0.001 0.000 0.686 57 G C -0.081 174.944 174.900 0.208 0.000 1.108 57 G CA 0.678 45.901 45.100 0.205 0.000 0.761 57 G HN 2.094 nan 8.290 nan 0.000 0.611 58 H N 0.842 119.975 119.070 0.105 0.000 3.134 58 H HA 0.177 4.732 4.556 -0.001 0.000 0.326 58 H C 1.263 176.619 175.328 0.048 0.000 1.017 58 H CA 0.785 56.857 56.048 0.041 0.000 1.359 58 H CB 0.481 30.252 29.762 0.015 0.000 1.300 58 H HN 0.783 nan 8.280 nan 0.000 0.596 59 K N 3.101 123.830 120.400 0.549 0.000 2.380 59 K HA 0.066 4.386 4.320 -0.001 0.000 0.267 59 K C -0.524 176.110 176.600 0.058 0.000 0.990 59 K CA -0.040 56.405 56.287 0.264 0.000 0.946 59 K CB 0.567 33.208 32.500 0.235 0.000 0.937 59 K HN 0.699 nan 8.250 nan 0.000 0.491 60 R N 4.179 124.698 120.500 0.031 0.000 2.522 60 R HA 0.249 4.588 4.340 -0.001 0.000 0.273 60 R C -1.847 174.471 176.300 0.030 0.000 1.133 60 R CA -0.793 55.297 56.100 -0.016 0.000 0.969 60 R CB 0.626 30.935 30.300 0.015 0.000 1.235 60 R HN 0.497 nan 8.270 nan 0.000 0.433 61 L N 4.338 125.568 121.223 0.011 0.000 2.334 61 L HA 0.372 4.711 4.340 -0.001 0.000 0.277 61 L C -0.817 176.085 176.870 0.052 0.000 1.075 61 L CA -0.518 54.346 54.840 0.040 0.000 0.804 61 L CB 0.890 42.956 42.059 0.011 0.000 1.174 61 L HN 0.631 nan 8.230 nan 0.000 0.438 62 Y N 4.194 124.489 120.300 -0.008 0.000 2.367 62 Y HA 0.395 4.944 4.550 -0.001 0.000 0.342 62 Y C 0.125 176.008 175.900 -0.027 0.000 0.979 62 Y CA -0.515 57.575 58.100 -0.017 0.000 1.161 62 Y CB 0.491 38.948 38.460 -0.006 0.000 1.155 62 Y HN 0.535 nan 8.280 nan 0.000 0.503 63 R N 7.321 127.347 120.500 -0.790 0.000 2.210 63 R HA 0.256 4.595 4.340 -0.001 0.000 0.338 63 R C -0.382 175.430 176.300 -0.813 0.000 1.062 63 R CA -0.523 55.209 56.100 -0.614 0.000 0.902 63 R CB 0.487 30.435 30.300 -0.588 0.000 1.050 63 R HN 0.824 nan 8.270 nan 0.000 0.461 64 I N 6.086 126.524 120.570 -0.220 0.000 2.471 64 I HA 0.030 4.200 4.170 -0.001 0.000 0.294 64 I C 0.184 176.277 176.117 -0.040 0.000 1.123 64 I CA -0.333 61.002 61.300 0.058 0.000 1.336 64 I CB -0.006 38.120 38.000 0.209 0.000 1.430 64 I HN 0.506 nan 8.210 nan 0.000 0.533 65 I N 5.901 126.354 120.570 -0.196 0.000 2.797 65 I HA 0.450 4.619 4.170 -0.001 0.000 0.310 65 I C -0.578 175.310 176.117 -0.383 0.000 0.990 65 I CA -0.411 60.700 61.300 -0.314 0.000 1.228 65 I CB 1.322 38.993 38.000 -0.549 0.000 1.406 65 I HN 0.506 nan 8.210 nan 0.000 0.534 66 D N 3.769 123.987 120.400 -0.304 0.000 2.347 66 D HA 0.289 4.929 4.640 -0.001 0.000 0.235 66 D C -0.135 176.065 176.300 -0.168 0.000 1.149 66 D CA -0.071 53.806 54.000 -0.206 0.000 0.850 66 D CB 0.046 40.798 40.800 -0.080 0.000 1.061 66 D HN 0.521 nan 8.370 nan 0.000 0.487 67 F N 2.165 122.069 119.950 -0.076 0.000 2.724 67 F HA 0.104 4.630 4.527 -0.001 0.000 0.306 67 F C 0.925 176.618 175.800 -0.179 0.000 1.100 67 F CA -0.463 57.495 58.000 -0.070 0.000 1.255 67 F CB 0.698 39.686 39.000 -0.021 0.000 1.072 67 F HN 0.134 nan 8.300 nan 0.000 0.589 68 K N 1.053 121.332 120.400 -0.202 0.000 2.334 68 K HA 0.412 4.731 4.320 -0.001 0.000 0.265 68 K C 0.181 176.310 176.600 -0.785 0.000 1.039 68 K CA -0.635 55.199 56.287 -0.755 0.000 0.920 68 K CB 1.653 33.373 32.500 -1.301 0.000 1.160 68 K HN 0.059 nan 8.250 nan 0.000 0.451 69 R N 1.320 121.491 120.500 -0.548 0.000 2.254 69 R HA -0.008 4.332 4.340 -0.001 0.000 0.195 69 R C 1.219 177.263 176.300 -0.427 0.000 0.957 69 R CA 0.600 56.489 56.100 -0.353 0.000 1.024 69 R CB 0.010 30.267 30.300 -0.071 0.000 0.952 69 R HN 0.843 nan 8.270 nan 0.000 0.484 70 W N 1.634 122.624 121.300 -0.516 0.000 2.424 70 W HA -0.107 4.552 4.660 -0.001 0.000 0.264 70 W C 0.791 177.153 176.519 -0.262 0.000 1.229 70 W CA 0.263 57.265 57.345 -0.571 0.000 1.208 70 W CB -0.648 28.394 29.460 -0.696 0.000 1.127 70 W HN -0.058 nan 8.180 nan 0.000 0.588 71 D N 1.308 121.387 120.400 -0.535 0.000 2.242 71 D HA -0.241 4.399 4.640 -0.001 0.000 0.190 71 D C 0.861 177.087 176.300 -0.124 0.000 1.012 71 D CA 2.072 55.910 54.000 -0.269 0.000 0.875 71 D CB -0.215 40.354 40.800 -0.384 0.000 0.922 71 D HN 0.282 nan 8.370 nan 0.000 0.448 72 K N 0.068 120.369 120.400 -0.165 0.000 3.122 72 K HA 0.198 4.518 4.320 -0.001 0.000 0.193 72 K C -0.575 175.998 176.600 -0.046 0.000 1.141 72 K CA -0.288 55.902 56.287 -0.163 0.000 0.975 72 K CB 1.635 33.900 32.500 -0.393 0.000 1.173 72 K HN 0.011 nan 8.250 nan 0.000 0.546 73 V N -1.972 117.949 119.914 0.011 0.000 2.872 73 V HA 0.309 4.428 4.120 -0.001 0.000 0.307 73 V C 1.316 177.439 176.094 0.048 0.000 1.072 73 V CA 0.747 63.082 62.300 0.059 0.000 1.148 73 V CB 0.567 32.439 31.823 0.082 0.000 0.954 73 V HN 0.782 nan 8.190 nan 0.000 0.490 74 G N 3.114 111.953 108.800 0.065 0.000 2.708 74 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.229 74 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.229 74 G C 0.240 175.182 174.900 0.070 0.000 1.236 74 G CA 0.262 45.394 45.100 0.054 0.000 0.749 74 G HN 1.111 nan 8.290 nan 0.000 0.515 75 I N 4.659 125.272 120.570 0.072 0.000 2.671 75 I HA 0.168 4.337 4.170 -0.001 0.000 0.285 75 I C -1.058 175.195 176.117 0.227 0.000 1.148 75 I CA -1.062 60.306 61.300 0.114 0.000 1.386 75 I CB 0.064 38.096 38.000 0.054 0.000 1.406 75 I HN 0.189 nan 8.210 nan 0.000 0.540 76 P HA 0.459 nan 4.420 nan 0.000 0.289 76 P C -0.806 176.546 177.300 0.086 0.000 1.299 76 P CA -0.338 62.835 63.100 0.121 0.000 0.766 76 P CB 1.361 33.096 31.700 0.058 0.000 1.226 77 A N -0.909 121.846 122.820 -0.109 0.000 2.594 77 A HA 0.520 4.839 4.320 -0.001 0.000 0.296 77 A C -1.061 176.402 177.584 -0.202 0.000 1.061 77 A CA -0.721 51.132 52.037 -0.307 0.000 0.689 77 A CB 1.086 19.446 19.000 -1.066 0.000 1.280 77 A HN 0.501 nan 8.150 nan 0.000 0.406 78 K N 1.164 121.475 120.400 -0.149 0.000 2.130 78 K HA 0.596 4.915 4.320 -0.001 0.000 0.268 78 K C -0.924 175.584 176.600 -0.153 0.000 0.983 78 K CA -0.473 55.754 56.287 -0.100 0.000 0.893 78 K CB 1.392 33.870 32.500 -0.036 0.000 1.066 78 K HN 0.442 nan 8.250 nan 0.000 0.450 79 V N 4.981 124.817 119.914 -0.130 0.000 2.370 79 V HA 0.049 4.169 4.120 -0.001 0.000 0.257 79 V C 1.013 176.999 176.094 -0.180 0.000 1.064 79 V CA 0.348 62.561 62.300 -0.146 0.000 0.975 79 V CB 0.190 31.960 31.823 -0.088 0.000 1.067 79 V HN 1.005 nan 8.190 nan 0.000 0.485 80 A N 4.630 127.259 122.820 -0.319 0.000 1.970 80 A HA 0.601 4.920 4.320 -0.001 0.000 0.216 80 A C 1.078 178.521 177.584 -0.236 0.000 1.170 80 A CA 1.129 52.914 52.037 -0.420 0.000 0.645 80 A CB 0.116 18.435 19.000 -1.135 0.000 0.816 80 A HN 1.226 nan 8.150 nan 0.000 0.447 81 A N -1.378 121.339 122.820 -0.172 0.000 2.599 81 A HA 0.598 4.917 4.320 -0.001 0.000 0.294 81 A C -1.237 176.339 177.584 -0.014 0.000 1.055 81 A CA -0.485 51.509 52.037 -0.073 0.000 0.683 81 A CB 0.441 19.407 19.000 -0.056 0.000 1.278 81 A HN 0.203 nan 8.150 nan 0.000 0.412 82 I N 1.810 122.388 120.570 0.014 0.000 2.355 82 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 82 I C -0.088 176.062 176.117 0.056 0.000 0.999 82 I CA -0.088 61.233 61.300 0.036 0.000 1.163 82 I CB 1.613 39.628 38.000 0.025 0.000 1.316 82 I HN 0.742 nan 8.210 nan 0.000 0.454 83 E N 4.480 124.718 120.200 0.062 0.000 2.281 83 E HA 0.279 4.629 4.350 -0.001 0.000 0.262 83 E C -1.338 175.281 176.600 0.032 0.000 0.933 83 E CA -0.908 55.528 56.400 0.060 0.000 0.809 83 E CB 2.539 32.287 29.700 0.080 0.000 1.242 83 E HN 0.431 nan 8.360 nan 0.000 0.418 84 Y N 1.956 122.221 120.300 -0.059 0.000 2.480 84 Y HA 0.072 4.622 4.550 -0.001 0.000 0.341 84 Y C -0.558 175.264 175.900 -0.129 0.000 1.031 84 Y CA -0.108 57.956 58.100 -0.060 0.000 1.295 84 Y CB 0.521 38.950 38.460 -0.053 0.000 1.162 84 Y HN 0.354 nan 8.280 nan 0.000 0.523 85 D N 9.094 129.283 120.400 -0.351 0.000 2.381 85 D HA 0.247 4.887 4.640 -0.001 0.000 0.235 85 D C -2.249 173.824 176.300 -0.378 0.000 1.068 85 D CA -2.724 51.098 54.000 -0.298 0.000 0.832 85 D CB 1.965 42.547 40.800 -0.363 0.000 1.101 85 D HN 0.342 nan 8.370 nan 0.000 0.515 86 P HA 0.090 nan 4.420 nan 0.000 0.255 86 P C -0.349 176.944 177.300 -0.012 0.000 1.301 86 P CA 0.203 63.341 63.100 0.064 0.000 0.817 86 P CB 0.113 31.963 31.700 0.251 0.000 1.259 87 N N 0.801 119.452 118.700 -0.082 0.000 2.282 87 N HA 0.128 4.867 4.740 -0.001 0.000 0.240 87 N C 0.190 175.679 175.510 -0.035 0.000 1.182 87 N CA -0.269 52.771 53.050 -0.016 0.000 0.874 87 N CB 0.811 39.317 38.487 0.032 0.000 1.126 87 N HN 0.284 nan 8.380 nan 0.000 0.516 88 R N -1.294 119.143 120.500 -0.107 0.000 2.709 88 R HA 0.252 4.592 4.340 -0.001 0.000 0.270 88 R C -0.047 176.118 176.300 -0.225 0.000 1.038 88 R CA -0.614 55.412 56.100 -0.125 0.000 0.872 88 R CB 0.345 30.583 30.300 -0.103 0.000 1.259 88 R HN -0.128 nan 8.270 nan 0.000 0.473 89 S N 0.232 115.754 115.700 -0.296 0.000 2.414 89 S HA 0.064 4.533 4.470 -0.001 0.000 0.227 89 S C 1.276 175.652 174.600 -0.373 0.000 1.022 89 S CA 0.385 58.255 58.200 -0.550 0.000 0.958 89 S CB -0.168 62.474 63.200 -0.931 0.000 0.797 89 S HN 0.766 nan 8.310 nan 0.000 0.493 90 A N 2.630 125.299 122.820 -0.252 0.000 2.429 90 A HA 0.476 4.795 4.320 -0.001 0.000 0.242 90 A C 0.471 177.938 177.584 -0.196 0.000 1.088 90 A CA -0.256 51.670 52.037 -0.185 0.000 0.784 90 A CB 0.219 19.142 19.000 -0.129 0.000 1.038 90 A HN 0.249 nan 8.150 nan 0.000 0.501 91 R N -0.356 120.055 120.500 -0.147 0.000 2.486 91 R HA 0.473 4.813 4.340 -0.001 0.000 0.286 91 R C -0.605 175.624 176.300 -0.119 0.000 0.999 91 R CA -0.765 55.254 56.100 -0.135 0.000 0.993 91 R CB 0.636 30.896 30.300 -0.067 0.000 1.084 91 R HN 0.676 nan 8.270 nan 0.000 0.487 92 I N -0.594 119.888 120.570 -0.147 0.000 2.440 92 I HA 0.553 4.723 4.170 -0.001 0.000 0.294 92 I C 0.285 176.406 176.117 0.005 0.000 0.995 92 I CA -0.818 60.408 61.300 -0.125 0.000 1.306 92 I CB 1.302 39.094 38.000 -0.347 0.000 1.407 92 I HN 0.497 nan 8.210 nan 0.000 0.501 93 A N 6.789 129.649 122.820 0.066 0.000 2.290 93 A HA 0.666 4.985 4.320 -0.001 0.000 0.310 93 A C -0.512 177.185 177.584 0.189 0.000 1.202 93 A CA -0.670 51.419 52.037 0.086 0.000 0.837 93 A CB 0.884 19.905 19.000 0.035 0.000 1.139 93 A HN 0.897 nan 8.150 nan 0.000 0.509 94 L N 5.083 126.373 121.223 0.113 0.000 2.277 94 L HA 0.566 4.905 4.340 -0.001 0.000 0.284 94 L C -1.672 175.066 176.870 -0.220 0.000 1.028 94 L CA -0.664 54.109 54.840 -0.111 0.000 0.835 94 L CB 0.626 42.564 42.059 -0.201 0.000 1.215 94 L HN 0.627 nan 8.230 nan 0.000 0.425 95 L N 3.193 124.290 121.223 -0.209 0.000 2.317 95 L HA 0.546 4.886 4.340 -0.001 0.000 0.281 95 L C -0.254 176.513 176.870 -0.170 0.000 1.024 95 L CA -0.723 53.965 54.840 -0.254 0.000 0.810 95 L CB 0.768 42.651 42.059 -0.293 0.000 1.240 95 L HN 0.341 nan 8.230 nan 0.000 0.427 96 H N 2.291 121.239 119.070 -0.203 0.000 2.705 96 H HA 0.368 4.923 4.556 -0.001 0.000 0.291 96 H C -0.875 174.362 175.328 -0.152 0.000 1.085 96 H CA -0.534 55.438 56.048 -0.127 0.000 1.357 96 H CB 0.158 29.869 29.762 -0.085 0.000 1.419 96 H HN 0.538 nan 8.280 nan 0.000 0.462 97 Y N 1.511 121.848 120.300 0.062 0.000 2.336 97 Y HA -0.055 4.494 4.550 -0.001 0.000 0.331 97 Y C 1.824 177.728 175.900 0.008 0.000 1.211 97 Y CA -0.324 57.788 58.100 0.020 0.000 1.346 97 Y CB 0.883 39.340 38.460 -0.006 0.000 1.271 97 Y HN 0.349 nan 8.280 nan 0.000 0.538 98 V N 0.578 120.594 119.914 0.170 0.000 2.392 98 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 98 V C 1.738 177.879 176.094 0.079 0.000 1.059 98 V CA 2.123 64.479 62.300 0.093 0.000 1.051 98 V CB -0.450 31.422 31.823 0.082 0.000 0.658 98 V HN 0.815 nan 8.190 nan 0.000 0.455 99 D N -0.098 120.368 120.400 0.110 0.000 2.311 99 D HA 0.002 4.642 4.640 -0.001 0.000 0.212 99 D C 1.803 178.116 176.300 0.022 0.000 0.972 99 D CA 1.573 55.600 54.000 0.045 0.000 0.887 99 D CB 0.024 40.825 40.800 0.002 0.000 0.915 99 D HN 0.552 nan 8.370 nan 0.000 0.497 100 G N 0.141 108.966 108.800 0.041 0.000 2.611 100 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.208 100 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.208 100 G C 0.278 175.181 174.900 0.005 0.000 1.201 100 G CA 0.175 45.273 45.100 -0.003 0.000 0.739 100 G HN 0.518 nan 8.290 nan 0.000 0.528 101 E N 1.992 122.204 120.200 0.020 0.000 2.452 101 E HA 0.424 4.773 4.350 -0.001 0.000 0.261 101 E C 0.171 176.855 176.600 0.141 0.000 0.987 101 E CA 0.377 56.789 56.400 0.021 0.000 0.926 101 E CB 0.250 29.913 29.700 -0.061 0.000 0.934 101 E HN 0.463 nan 8.360 nan 0.000 0.452 102 K N 3.945 124.394 120.400 0.081 0.000 2.156 102 K HA 0.533 4.853 4.320 -0.001 0.000 0.254 102 K C -0.325 176.301 176.600 0.044 0.000 0.950 102 K CA -0.786 55.562 56.287 0.102 0.000 0.849 102 K CB 1.575 34.093 32.500 0.030 0.000 1.100 102 K HN 0.467 nan 8.250 nan 0.000 0.434 103 R N 1.284 121.798 120.500 0.024 0.000 2.810 103 R HA 0.373 4.713 4.340 -0.001 0.000 0.266 103 R C -1.176 175.044 176.300 -0.134 0.000 1.061 103 R CA -1.002 55.080 56.100 -0.031 0.000 0.943 103 R CB 0.769 31.120 30.300 0.086 0.000 1.237 103 R HN 0.496 nan 8.270 nan 0.000 0.459 104 Y N 0.392 120.669 120.300 -0.040 0.000 2.364 104 Y HA 0.444 4.993 4.550 -0.001 0.000 0.340 104 Y C 0.092 175.935 175.900 -0.095 0.000 0.975 104 Y CA -1.077 56.977 58.100 -0.078 0.000 1.089 104 Y CB 1.948 40.337 38.460 -0.118 0.000 1.192 104 Y HN 0.453 nan 8.280 nan 0.000 0.454 105 I N 4.802 125.435 120.570 0.106 0.000 2.498 105 I HA 0.404 4.573 4.170 -0.001 0.000 0.301 105 I C -0.571 175.577 176.117 0.053 0.000 0.984 105 I CA -0.974 60.365 61.300 0.065 0.000 1.204 105 I CB 0.938 38.990 38.000 0.086 0.000 1.362 105 I HN 0.566 nan 8.210 nan 0.000 0.471 106 I N 7.368 127.981 120.570 0.072 0.000 2.587 106 I HA 0.282 4.452 4.170 -0.001 0.000 0.284 106 I C -0.142 176.001 176.117 0.043 0.000 1.134 106 I CA 0.045 61.375 61.300 0.050 0.000 1.410 106 I CB 0.340 38.409 38.000 0.115 0.000 1.392 106 I HN 0.826 nan 8.210 nan 0.000 0.545 107 A N 10.454 133.266 122.820 -0.012 0.000 2.395 107 A HA 0.521 4.840 4.320 -0.001 0.000 0.286 107 A C -2.284 175.265 177.584 -0.059 0.000 1.193 107 A CA -1.271 50.761 52.037 -0.008 0.000 0.852 107 A CB -0.540 18.453 19.000 -0.011 0.000 1.118 107 A HN 0.684 nan 8.150 nan 0.000 0.524 108 P HA 0.074 nan 4.420 nan 0.000 0.274 108 P C -0.580 176.709 177.300 -0.018 0.000 1.237 108 P CA -0.373 62.686 63.100 -0.069 0.000 0.793 108 P CB 0.672 32.496 31.700 0.206 0.000 0.977 109 D N 0.399 120.786 120.400 -0.022 0.000 2.434 109 D HA 0.185 4.825 4.640 -0.001 0.000 0.252 109 D C 1.426 177.738 176.300 0.020 0.000 1.185 109 D CA 1.615 55.613 54.000 -0.003 0.000 0.886 109 D CB -0.390 40.409 40.800 -0.001 0.000 1.148 109 D HN 0.700 nan 8.370 nan 0.000 0.483 110 G N 3.543 112.353 108.800 0.016 0.000 2.218 110 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 110 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 110 G C 0.691 175.603 174.900 0.020 0.000 0.994 110 G CA -0.063 45.049 45.100 0.020 0.000 0.637 110 G HN 0.548 nan 8.290 nan 0.000 0.505 111 L N 0.548 121.785 121.223 0.022 0.000 2.554 111 L HA 0.217 4.557 4.340 -0.001 0.000 0.293 111 L C 0.677 177.551 176.870 0.007 0.000 1.252 111 L CA 1.206 56.055 54.840 0.016 0.000 0.862 111 L CB 0.525 42.593 42.059 0.015 0.000 1.113 111 L HN 0.481 nan 8.230 nan 0.000 0.510 112 Q N 1.087 120.887 119.800 0.001 0.000 2.315 112 Q HA 0.320 4.660 4.340 -0.001 0.000 0.273 112 Q C -1.065 174.927 176.000 -0.013 0.000 1.053 112 Q CA -0.756 55.046 55.803 -0.003 0.000 0.817 112 Q CB 2.866 31.605 28.738 0.001 0.000 1.326 112 Q HN 0.371 nan 8.270 nan 0.000 0.423 113 V N 2.117 122.021 119.914 -0.016 0.000 2.475 113 V HA 0.287 4.406 4.120 -0.001 0.000 0.292 113 V C 1.243 177.320 176.094 -0.029 0.000 1.003 113 V CA 1.622 63.904 62.300 -0.030 0.000 1.120 113 V CB -0.293 31.514 31.823 -0.027 0.000 0.937 113 V HN 1.135 nan 8.190 nan 0.000 0.476 114 G N 2.974 111.750 108.800 -0.040 0.000 2.541 114 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.201 114 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.201 114 G C 0.393 175.276 174.900 -0.028 0.000 1.026 114 G CA 0.141 45.223 45.100 -0.031 0.000 0.687 114 G HN 0.871 nan 8.290 nan 0.000 0.492 115 Q N 1.190 120.975 119.800 -0.024 0.000 2.394 115 Q HA 0.292 4.632 4.340 -0.001 0.000 0.303 115 Q C 0.136 176.117 176.000 -0.032 0.000 1.117 115 Q CA 0.798 56.589 55.803 -0.020 0.000 0.966 115 Q CB 0.267 28.997 28.738 -0.013 0.000 1.275 115 Q HN 0.577 nan 8.270 nan 0.000 0.429 116 Q N 1.491 121.276 119.800 -0.025 0.000 2.257 116 Q HA 0.660 4.999 4.340 -0.001 0.000 0.262 116 Q C -1.679 174.304 176.000 -0.029 0.000 0.997 116 Q CA -0.832 54.951 55.803 -0.035 0.000 0.873 116 Q CB 2.104 30.830 28.738 -0.020 0.000 1.312 116 Q HN 0.560 nan 8.270 nan 0.000 0.450 117 V N 2.408 122.294 119.914 -0.047 0.000 3.007 117 V HA 0.733 4.853 4.120 -0.001 0.000 0.311 117 V C -1.237 174.852 176.094 -0.008 0.000 1.120 117 V CA -0.582 61.703 62.300 -0.025 0.000 0.980 117 V CB 2.348 34.147 31.823 -0.039 0.000 1.033 117 V HN 0.619 nan 8.190 nan 0.000 0.429 118 V N 2.045 121.983 119.914 0.040 0.000 3.232 118 V HA 0.980 5.099 4.120 -0.001 0.000 0.303 118 V C -1.120 175.043 176.094 0.115 0.000 1.311 118 V CA 0.134 62.486 62.300 0.086 0.000 1.061 118 V CB 2.448 34.316 31.823 0.074 0.000 1.085 118 V HN 1.354 nan 8.190 nan 0.000 0.447 119 A N 1.566 124.474 122.820 0.147 0.000 2.401 119 A HA 1.074 5.394 4.320 -0.001 0.000 0.310 119 A C -0.000 177.701 177.584 0.194 0.000 1.075 119 A CA 0.043 52.193 52.037 0.188 0.000 0.746 119 A CB 1.662 20.771 19.000 0.181 0.000 1.277 119 A HN 2.595 nan 8.150 nan 0.000 0.425 120 G N 0.424 109.396 108.800 0.287 0.000 2.351 120 G HA2 0.327 4.287 3.960 -0.001 0.000 0.353 120 G HA3 0.327 4.287 3.960 -0.001 0.000 0.353 120 G C -2.971 171.933 174.900 0.006 0.000 1.358 120 G CA 0.015 45.242 45.100 0.211 0.000 0.995 120 G HN 0.416 nan 8.290 nan 0.000 0.611 121 P HA 0.106 nan 4.420 nan 0.000 0.224 121 P C 1.266 178.361 177.300 -0.341 0.000 1.157 121 P CA 1.473 64.241 63.100 -0.554 0.000 0.799 121 P CB 0.040 31.082 31.700 -1.097 0.000 0.809 122 D N -0.306 119.981 120.400 -0.188 0.000 2.378 122 D HA -0.014 4.626 4.640 -0.001 0.000 0.227 122 D C 0.535 176.813 176.300 -0.037 0.000 1.012 122 D CA 0.026 53.970 54.000 -0.093 0.000 0.905 122 D CB -0.355 40.412 40.800 -0.055 0.000 0.895 122 D HN 0.030 nan 8.370 nan 0.000 0.532 123 A N 2.283 125.087 122.820 -0.027 0.000 2.425 123 A HA 0.353 4.672 4.320 -0.001 0.000 0.249 123 A C -2.005 175.589 177.584 0.018 0.000 1.084 123 A CA -1.085 50.960 52.037 0.013 0.000 0.781 123 A CB 0.045 19.068 19.000 0.039 0.000 1.019 123 A HN 0.079 nan 8.150 nan 0.000 0.490 124 P HA 0.071 nan 4.420 nan 0.000 0.269 124 P C -0.308 177.009 177.300 0.028 0.000 1.215 124 P CA -0.191 62.924 63.100 0.024 0.000 0.780 124 P CB 0.391 32.105 31.700 0.022 0.000 0.898 125 I N 2.029 122.615 120.570 0.028 0.000 2.280 125 I HA 0.184 4.353 4.170 -0.001 0.000 0.287 125 I C 1.032 177.165 176.117 0.027 0.000 1.121 125 I CA 0.448 61.765 61.300 0.029 0.000 1.798 125 I CB -1.793 36.224 38.000 0.029 0.000 1.489 125 I HN 0.300 nan 8.210 nan 0.000 0.805 126 Q N 1.116 120.933 119.800 0.028 0.000 2.359 126 Q HA 0.471 4.810 4.340 -0.001 0.000 0.275 126 Q C -0.594 175.426 176.000 0.034 0.000 1.082 126 Q CA -0.857 54.963 55.803 0.029 0.000 0.849 126 Q CB 3.558 32.311 28.738 0.025 0.000 1.377 126 Q HN 0.160 nan 8.270 nan 0.000 0.452 127 V N 0.963 120.900 119.914 0.039 0.000 2.673 127 V HA 0.208 4.328 4.120 -0.001 0.000 0.303 127 V C 1.062 177.190 176.094 0.056 0.000 1.046 127 V CA 2.469 64.802 62.300 0.055 0.000 1.126 127 V CB 0.655 32.514 31.823 0.061 0.000 0.934 127 V HN 1.101 nan 8.190 nan 0.000 0.487 128 G N 4.576 113.422 108.800 0.076 0.000 2.254 128 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.225 128 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.225 128 G C 0.186 175.121 174.900 0.058 0.000 1.003 128 G CA 0.044 45.187 45.100 0.071 0.000 0.622 128 G HN 0.649 nan 8.290 nan 0.000 0.507 129 N N 1.274 120.003 118.700 0.049 0.000 2.487 129 N HA 0.687 5.427 4.740 -0.001 0.000 0.292 129 N C 0.047 175.599 175.510 0.070 0.000 1.108 129 N CA 0.564 53.651 53.050 0.061 0.000 0.956 129 N CB 1.704 40.223 38.487 0.054 0.000 1.176 129 N HN 0.827 nan 8.380 nan 0.000 0.484 130 A N 1.439 124.337 122.820 0.131 0.000 2.330 130 A HA 0.819 5.139 4.320 -0.001 0.000 0.327 130 A C -1.030 176.708 177.584 0.256 0.000 1.155 130 A CA -0.403 51.760 52.037 0.209 0.000 0.803 130 A CB 0.391 19.569 19.000 0.297 0.000 1.208 130 A HN 0.502 nan 8.150 nan 0.000 0.477 131 L N 1.493 122.738 121.223 0.038 0.000 2.582 131 L HA 0.511 4.850 4.340 -0.001 0.000 0.257 131 L C -2.817 173.687 176.870 -0.610 0.000 0.974 131 L CA -1.407 53.236 54.840 -0.327 0.000 0.851 131 L CB 1.852 43.858 42.059 -0.088 0.000 1.424 131 L HN 0.346 nan 8.230 nan 0.000 0.412 132 P HA 0.245 nan 4.420 nan 0.000 0.269 132 P C 0.859 178.125 177.300 -0.056 0.000 1.215 132 P CA -0.256 62.636 63.100 -0.348 0.000 0.780 132 P CB 0.628 32.296 31.700 -0.054 0.000 0.898 133 L N 1.407 122.606 121.223 -0.040 0.000 2.042 133 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 133 L C 2.506 179.324 176.870 -0.086 0.000 1.076 133 L CA 1.647 56.467 54.840 -0.034 0.000 0.749 133 L CB -0.675 41.375 42.059 -0.015 0.000 0.893 133 L HN 0.444 nan 8.230 nan 0.000 0.432 134 R N -0.132 120.263 120.500 -0.176 0.000 2.224 134 R HA -0.252 4.087 4.340 -0.001 0.000 0.255 134 R C 1.618 177.620 176.300 -0.498 0.000 1.130 134 R CA 2.218 58.060 56.100 -0.430 0.000 0.957 134 R CB -0.580 29.256 30.300 -0.774 0.000 0.907 134 R HN 0.260 nan 8.270 nan 0.000 0.446 135 F N 0.109 120.008 119.950 -0.086 0.000 2.660 135 F HA 0.300 4.826 4.527 -0.001 0.000 0.297 135 F C 0.243 176.009 175.800 -0.058 0.000 1.132 135 F CA -0.056 57.903 58.000 -0.069 0.000 1.372 135 F CB 0.296 39.249 39.000 -0.078 0.000 1.003 135 F HN -0.103 nan 8.300 nan 0.000 0.524 136 I N 1.388 121.980 120.570 0.037 0.000 2.389 136 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 136 I C -2.419 173.699 176.117 0.002 0.000 0.999 136 I CA -2.484 58.831 61.300 0.025 0.000 1.129 136 I CB 1.418 39.425 38.000 0.012 0.000 1.288 136 I HN -0.235 nan 8.210 nan 0.000 0.444 137 P HA -0.051 nan 4.420 nan 0.000 0.258 137 P C 0.045 177.345 177.300 -0.001 0.000 1.187 137 P CA 0.072 63.175 63.100 0.004 0.000 0.767 137 P CB 0.310 32.018 31.700 0.012 0.000 0.770 138 V N 4.366 124.275 119.914 -0.008 0.000 2.681 138 V HA 0.112 4.232 4.120 -0.001 0.000 0.306 138 V C 1.568 177.663 176.094 0.002 0.000 1.077 138 V CA 2.383 64.680 62.300 -0.006 0.000 1.224 138 V CB -0.331 31.486 31.823 -0.010 0.000 0.879 138 V HN 1.025 nan 8.190 nan 0.000 0.494 139 G N 3.426 112.230 108.800 0.005 0.000 2.175 139 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 139 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 139 G C 0.272 175.180 174.900 0.014 0.000 0.982 139 G CA 0.456 45.561 45.100 0.009 0.000 0.641 139 G HN 1.536 nan 8.290 nan 0.000 0.527 140 T N -1.088 113.475 114.554 0.014 0.000 2.899 140 T HA 0.580 4.930 4.350 -0.001 0.000 0.295 140 T C 0.537 175.252 174.700 0.024 0.000 1.033 140 T CA 0.003 62.114 62.100 0.019 0.000 1.084 140 T CB 2.014 70.893 68.868 0.018 0.000 0.979 140 T HN 1.563 nan 8.240 nan 0.000 0.532 141 V N 1.403 121.337 119.914 0.032 0.000 2.304 141 V HA 0.617 4.737 4.120 -0.001 0.000 0.262 141 V C 0.225 176.352 176.094 0.055 0.000 1.061 141 V CA -0.983 61.343 62.300 0.044 0.000 0.872 141 V CB 0.023 31.876 31.823 0.049 0.000 1.077 141 V HN 0.829 nan 8.190 nan 0.000 0.480 142 V N 6.995 126.933 119.914 0.042 0.000 2.547 142 V HA 0.648 4.767 4.120 -0.001 0.000 0.299 142 V C 0.194 176.318 176.094 0.050 0.000 1.040 142 V CA -0.277 62.030 62.300 0.012 0.000 0.913 142 V CB 1.504 33.318 31.823 -0.015 0.000 0.992 142 V HN 1.125 nan 8.190 nan 0.000 0.449 143 H N 4.555 123.651 119.070 0.044 0.000 3.065 143 H HA 0.665 5.221 4.556 -0.001 0.000 0.279 143 H C 0.555 175.913 175.328 0.049 0.000 1.594 143 H CA -0.301 55.770 56.048 0.039 0.000 1.547 143 H CB 1.485 31.269 29.762 0.036 0.000 1.771 143 H HN 1.467 nan 8.280 nan 0.000 0.871 144 A N 0.062 123.053 122.820 0.285 0.000 2.748 144 A HA -0.175 4.144 4.320 -0.001 0.000 0.297 144 A C 0.273 177.886 177.584 0.049 0.000 1.508 144 A CA 0.830 52.970 52.037 0.172 0.000 0.799 144 A CB -2.681 16.492 19.000 0.288 0.000 1.011 144 A HN 0.454 nan 8.150 nan 0.000 0.500 145 V N 0.784 120.723 119.914 0.040 0.000 2.655 145 V HA 0.110 4.229 4.120 -0.001 0.000 0.300 145 V C 1.187 177.311 176.094 0.051 0.000 1.044 145 V CA 0.139 62.469 62.300 0.049 0.000 1.095 145 V CB 0.548 32.399 31.823 0.047 0.000 0.952 145 V HN 0.632 nan 8.190 nan 0.000 0.485 146 E N 2.155 122.417 120.200 0.103 0.000 2.416 146 E HA 0.177 4.527 4.350 -0.001 0.000 0.254 146 E C 0.467 177.116 176.600 0.081 0.000 1.241 146 E CA -0.312 56.155 56.400 0.112 0.000 0.969 146 E CB 0.854 30.676 29.700 0.204 0.000 0.999 146 E HN 0.543 nan 8.360 nan 0.000 0.481 147 L N -0.346 120.916 121.223 0.066 0.000 2.638 147 L HA 0.175 4.514 4.340 -0.001 0.000 0.195 147 L C -0.043 176.852 176.870 0.042 0.000 1.065 147 L CA 0.446 55.312 54.840 0.045 0.000 0.859 147 L CB 0.677 42.742 42.059 0.010 0.000 1.269 147 L HN 0.375 nan 8.230 nan 0.000 0.484 148 E N 2.251 122.464 120.200 0.020 0.000 2.204 148 E HA 0.307 4.657 4.350 -0.001 0.000 0.276 148 E C -2.397 174.202 176.600 -0.002 0.000 0.974 148 E CA -2.360 54.033 56.400 -0.011 0.000 0.815 148 E CB 0.978 30.654 29.700 -0.040 0.000 1.119 148 E HN 0.077 nan 8.360 nan 0.000 0.393 149 P HA -0.032 nan 4.420 nan 0.000 0.268 149 P C -0.186 177.055 177.300 -0.098 0.000 1.204 149 P CA 0.036 63.094 63.100 -0.069 0.000 0.768 149 P CB 0.712 32.298 31.700 -0.191 0.000 0.842 150 K N 1.021 121.362 120.400 -0.099 0.000 3.583 150 K HA -0.138 4.181 4.320 -0.001 0.000 0.287 150 K C 0.721 177.503 176.600 0.303 0.000 1.269 150 K CA 1.209 57.369 56.287 -0.211 0.000 0.998 150 K CB -1.814 30.477 32.500 -0.348 0.000 1.284 150 K HN 0.587 nan 8.250 nan 0.000 0.472 151 K N 1.102 121.638 120.400 0.227 0.000 2.417 151 K HA 0.215 4.535 4.320 -0.001 0.000 0.196 151 K C 0.729 177.444 176.600 0.192 0.000 1.023 151 K CA 0.588 56.985 56.287 0.182 0.000 1.122 151 K CB 0.570 33.119 32.500 0.082 0.000 0.850 151 K HN 0.450 nan 8.250 nan 0.000 0.521 152 G N 1.152 110.114 108.800 0.271 0.000 2.699 152 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 152 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 152 G C -0.621 174.323 174.900 0.074 0.000 1.301 152 G CA -0.660 44.527 45.100 0.145 0.000 0.816 152 G HN 0.253 nan 8.290 nan 0.000 0.595 153 A N 0.290 123.104 122.820 -0.010 0.000 2.450 153 A HA 0.707 5.026 4.320 -0.001 0.000 0.255 153 A C 1.099 178.510 177.584 -0.288 0.000 1.096 153 A CA 1.033 52.989 52.037 -0.135 0.000 0.778 153 A CB 0.489 19.371 19.000 -0.197 0.000 1.031 153 A HN 0.915 nan 8.150 nan 0.000 0.494 154 K N 1.172 121.472 120.400 -0.167 0.000 2.574 154 K HA 0.204 4.523 4.320 -0.001 0.000 0.215 154 K C -0.752 175.787 176.600 -0.102 0.000 1.485 154 K CA -0.151 56.045 56.287 -0.151 0.000 1.006 154 K CB 0.272 32.727 32.500 -0.075 0.000 1.254 154 K HN 0.518 nan 8.250 nan 0.000 0.580 155 L N 0.888 122.076 121.223 -0.060 0.000 2.334 155 L HA 0.503 4.842 4.340 -0.001 0.000 0.270 155 L C -0.199 176.672 176.870 0.001 0.000 1.018 155 L CA -0.539 54.289 54.840 -0.020 0.000 0.811 155 L CB 1.154 43.218 42.059 0.007 0.000 1.271 155 L HN 0.202 nan 8.230 nan 0.000 0.443 156 A N 2.142 124.973 122.820 0.018 0.000 1.702 156 A HA -0.211 4.108 4.320 -0.001 0.000 0.229 156 A C 0.854 178.466 177.584 0.046 0.000 1.240 156 A CA 1.360 53.421 52.037 0.041 0.000 0.725 156 A CB -0.889 18.160 19.000 0.081 0.000 1.188 156 A HN 0.797 nan 8.150 nan 0.000 0.251 157 R N 1.237 121.737 120.500 0.001 0.000 2.539 157 R HA 0.408 4.747 4.340 -0.001 0.000 0.342 157 R C 1.744 178.025 176.300 -0.031 0.000 0.941 157 R CA 0.459 56.556 56.100 -0.005 0.000 1.146 157 R CB -0.171 30.113 30.300 -0.025 0.000 1.541 157 R HN 0.873 nan 8.270 nan 0.000 0.525 158 A N 2.396 125.197 122.820 -0.032 0.000 1.858 158 A HA 0.342 4.661 4.320 -0.001 0.000 0.216 158 A C 1.063 178.594 177.584 -0.090 0.000 1.190 158 A CA 1.541 53.552 52.037 -0.044 0.000 0.617 158 A CB -0.075 18.918 19.000 -0.013 0.000 0.827 158 A HN 0.462 nan 8.150 nan 0.000 0.443 159 A N -4.246 118.528 122.820 -0.077 0.000 0.654 159 A HA 0.539 4.859 4.320 -0.001 0.000 0.174 159 A C 0.958 178.521 177.584 -0.035 0.000 0.899 159 A CA 0.490 52.469 52.037 -0.096 0.000 0.574 159 A CB -0.895 17.994 19.000 -0.184 0.000 0.349 159 A HN 2.311 nan 8.150 nan 0.000 0.358 160 G N 1.274 110.048 108.800 -0.043 0.000 2.225 160 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.254 160 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.254 160 G C 0.762 175.660 174.900 -0.005 0.000 0.988 160 G CA 0.829 45.920 45.100 -0.014 0.000 0.625 160 G HN 2.348 nan 8.290 nan 0.000 0.527 161 T N 0.804 115.352 114.554 -0.010 0.000 2.903 161 T HA 0.526 4.876 4.350 -0.001 0.000 0.314 161 T C 0.414 175.129 174.700 0.024 0.000 1.078 161 T CA 0.694 62.799 62.100 0.009 0.000 1.114 161 T CB 1.611 70.482 68.868 0.005 0.000 0.987 161 T HN 1.548 nan 8.240 nan 0.000 0.548 162 S N -0.523 115.204 115.700 0.045 0.000 2.596 162 S HA 0.821 5.290 4.470 -0.001 0.000 0.270 162 S C -1.000 173.639 174.600 0.064 0.000 1.155 162 S CA -1.107 57.137 58.200 0.073 0.000 0.827 162 S CB 1.736 64.974 63.200 0.063 0.000 1.130 162 S HN 1.253 nan 8.310 nan 0.000 0.467 163 A N 0.458 123.320 122.820 0.069 0.000 2.469 163 A HA 0.858 5.177 4.320 -0.001 0.000 0.299 163 A C -1.148 176.462 177.584 0.043 0.000 1.098 163 A CA -0.741 51.325 52.037 0.050 0.000 0.737 163 A CB 1.908 20.937 19.000 0.048 0.000 1.312 163 A HN 0.815 nan 8.150 nan 0.000 0.414 164 Q N 1.133 120.953 119.800 0.033 0.000 2.337 164 Q HA 0.584 4.923 4.340 -0.001 0.000 0.270 164 Q C -1.385 174.629 176.000 0.023 0.000 1.043 164 Q CA -0.614 55.205 55.803 0.028 0.000 0.794 164 Q CB 1.286 30.038 28.738 0.024 0.000 1.281 164 Q HN 0.715 nan 8.270 nan 0.000 0.446 165 I N 3.783 124.365 120.570 0.019 0.000 2.436 165 I HA 0.000 4.170 4.170 -0.001 0.000 0.289 165 I C 0.691 176.815 176.117 0.011 0.000 1.083 165 I CA -0.034 61.275 61.300 0.015 0.000 1.372 165 I CB 1.011 39.016 38.000 0.007 0.000 1.408 165 I HN 0.734 nan 8.210 nan 0.000 0.516 166 Q N 4.596 124.403 119.800 0.012 0.000 2.250 166 Q HA 0.252 4.591 4.340 -0.001 0.000 0.200 166 Q C 0.622 176.625 176.000 0.004 0.000 0.941 166 Q CA 0.876 56.684 55.803 0.009 0.000 0.872 166 Q CB 0.634 29.379 28.738 0.011 0.000 0.965 166 Q HN 0.956 nan 8.270 nan 0.000 0.480 167 G N -1.331 107.471 108.800 0.003 0.000 2.317 167 G HA2 0.359 4.318 3.960 -0.001 0.000 0.293 167 G HA3 0.359 4.318 3.960 -0.001 0.000 0.293 167 G C -1.529 173.368 174.900 -0.005 0.000 1.287 167 G CA -1.038 44.059 45.100 -0.004 0.000 0.850 167 G HN -0.023 nan 8.290 nan 0.000 0.515 168 R N -0.406 120.087 120.500 -0.012 0.000 2.892 168 R HA 0.717 5.057 4.340 -0.001 0.000 0.265 168 R C -1.193 175.104 176.300 -0.005 0.000 1.025 168 R CA -0.846 55.245 56.100 -0.016 0.000 0.982 168 R CB 2.322 32.595 30.300 -0.046 0.000 1.185 168 R HN 0.468 nan 8.270 nan 0.000 0.484 169 E N 0.917 121.122 120.200 0.007 0.000 3.286 169 E HA 0.159 4.508 4.350 -0.001 0.000 0.309 169 E C 0.037 176.655 176.600 0.030 0.000 1.174 169 E CA 0.183 56.597 56.400 0.023 0.000 0.984 169 E CB 1.298 31.026 29.700 0.047 0.000 1.401 169 E HN 0.987 nan 8.360 nan 0.000 0.388 170 G N 2.590 111.380 108.800 -0.017 0.000 2.565 170 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.295 170 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.295 170 G C 0.715 175.550 174.900 -0.109 0.000 1.165 170 G CA 0.540 45.616 45.100 -0.039 0.000 0.977 170 G HN 0.425 nan 8.290 nan 0.000 0.546 171 D N 0.106 120.421 120.400 -0.141 0.000 2.264 171 D HA 0.102 4.742 4.640 -0.001 0.000 0.208 171 D C 0.662 176.544 176.300 -0.697 0.000 0.966 171 D CA 1.107 54.850 54.000 -0.428 0.000 0.864 171 D CB -0.020 40.516 40.800 -0.439 0.000 0.933 171 D HN 0.341 nan 8.370 nan 0.000 0.499 172 Y N -0.160 120.010 120.300 -0.216 0.000 2.360 172 Y HA 0.286 4.835 4.550 -0.001 0.000 0.337 172 Y C 0.628 176.472 175.900 -0.093 0.000 1.039 172 Y CA -1.213 56.802 58.100 -0.142 0.000 1.109 172 Y CB 1.556 40.016 38.460 -0.001 0.000 1.201 172 Y HN -0.301 nan 8.280 nan 0.000 0.458 173 V N 1.826 121.788 119.914 0.079 0.000 3.403 173 V HA 0.585 4.704 4.120 -0.001 0.000 0.305 173 V C -0.567 175.581 176.094 0.092 0.000 1.060 173 V CA -0.749 61.580 62.300 0.049 0.000 1.053 173 V CB 1.444 33.271 31.823 0.006 0.000 1.198 173 V HN 0.590 nan 8.190 nan 0.000 0.447 174 I N 1.944 122.545 120.570 0.052 0.000 2.420 174 I HA 0.474 4.643 4.170 -0.001 0.000 0.282 174 I C -0.196 175.944 176.117 0.038 0.000 1.019 174 I CA 0.137 61.465 61.300 0.047 0.000 1.130 174 I CB 1.264 39.281 38.000 0.028 0.000 1.262 174 I HN 0.560 nan 8.210 nan 0.000 0.454 175 L N 5.330 126.581 121.223 0.046 0.000 2.379 175 L HA 0.578 4.917 4.340 -0.001 0.000 0.269 175 L C 0.205 177.094 176.870 0.031 0.000 1.084 175 L CA -0.855 54.008 54.840 0.039 0.000 0.802 175 L CB 1.200 43.287 42.059 0.046 0.000 1.175 175 L HN 0.517 nan 8.230 nan 0.000 0.448 176 R N 3.341 123.858 120.500 0.028 0.000 2.246 176 R HA 0.511 4.850 4.340 -0.001 0.000 0.332 176 R C -1.276 175.040 176.300 0.026 0.000 0.974 176 R CA -0.323 55.791 56.100 0.024 0.000 0.837 176 R CB 0.248 30.561 30.300 0.021 0.000 1.145 176 R HN 0.474 nan 8.270 nan 0.000 0.467 177 L N 5.919 127.156 121.223 0.025 0.000 2.466 177 L HA 0.396 4.735 4.340 -0.001 0.000 0.257 177 L C -1.335 175.549 176.870 0.023 0.000 1.189 177 L CA -2.386 52.468 54.840 0.025 0.000 0.813 177 L CB 0.545 42.617 42.059 0.021 0.000 1.118 177 L HN 0.474 nan 8.230 nan 0.000 0.471 178 P HA -0.156 nan 4.420 nan 0.000 0.216 178 P C 1.631 178.942 177.300 0.018 0.000 1.153 178 P CA 1.236 64.350 63.100 0.022 0.000 0.858 178 P CB 0.176 31.889 31.700 0.022 0.000 0.789 179 S N -1.343 114.367 115.700 0.017 0.000 2.412 179 S HA -0.200 4.269 4.470 -0.001 0.000 0.246 179 S C 1.858 176.466 174.600 0.014 0.000 1.073 179 S CA 2.314 60.523 58.200 0.015 0.000 1.186 179 S CB -1.285 61.923 63.200 0.013 0.000 1.084 179 S HN 0.454 nan 8.310 nan 0.000 0.434 180 G N 0.143 108.951 108.800 0.015 0.000 2.318 180 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.172 180 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.172 180 G C -0.117 174.791 174.900 0.013 0.000 1.002 180 G CA 0.163 45.271 45.100 0.013 0.000 0.697 180 G HN 0.528 nan 8.290 nan 0.000 0.483 181 E N 0.470 120.678 120.200 0.013 0.000 2.418 181 E HA 0.403 4.753 4.350 -0.001 0.000 0.261 181 E C -0.171 176.439 176.600 0.016 0.000 1.070 181 E CA -0.178 56.230 56.400 0.013 0.000 0.931 181 E CB 0.275 29.983 29.700 0.014 0.000 0.954 181 E HN 0.233 nan 8.360 nan 0.000 0.439 182 L N 4.353 125.585 121.223 0.015 0.000 2.294 182 L HA 0.403 4.743 4.340 -0.001 0.000 0.283 182 L C -0.151 176.732 176.870 0.022 0.000 1.015 182 L CA -0.530 54.320 54.840 0.017 0.000 0.831 182 L CB 1.322 43.387 42.059 0.010 0.000 1.217 182 L HN 0.475 nan 8.230 nan 0.000 0.420 183 R N 2.908 123.427 120.500 0.032 0.000 2.740 183 R HA 0.408 4.748 4.340 -0.001 0.000 0.282 183 R C -0.896 175.439 176.300 0.057 0.000 0.969 183 R CA -0.621 55.506 56.100 0.045 0.000 0.918 183 R CB 1.617 31.943 30.300 0.044 0.000 1.175 183 R HN 0.325 nan 8.270 nan 0.000 0.464 184 K N 2.562 123.004 120.400 0.070 0.000 2.248 184 K HA 0.347 4.666 4.320 -0.001 0.000 0.281 184 K C -0.865 175.824 176.600 0.149 0.000 1.054 184 K CA -0.579 55.759 56.287 0.086 0.000 0.903 184 K CB 1.585 34.075 32.500 -0.016 0.000 1.077 184 K HN 0.230 nan 8.250 nan 0.000 0.474 185 V N 2.450 122.512 119.914 0.247 0.000 2.667 185 V HA 0.131 4.251 4.120 -0.001 0.000 0.308 185 V C -0.102 176.275 176.094 0.471 0.000 1.048 185 V CA -0.990 61.489 62.300 0.299 0.000 0.928 185 V CB 1.449 33.365 31.823 0.155 0.000 1.004 185 V HN 0.754 nan 8.190 nan 0.000 0.444 186 H N 1.967 121.206 119.070 0.282 0.000 2.790 186 H HA 0.286 4.841 4.556 -0.001 0.000 0.358 186 H C 1.327 176.573 175.328 -0.137 0.000 1.103 186 H CA 0.999 56.919 56.048 -0.214 0.000 1.426 186 H CB 1.530 31.104 29.762 -0.312 0.000 1.424 186 H HN 0.755 nan 8.280 nan 0.000 0.599 187 G N 3.046 111.545 108.800 -0.502 0.000 2.440 187 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 187 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 187 G C 1.311 176.213 174.900 0.003 0.000 1.154 187 G CA 0.482 45.442 45.100 -0.234 0.000 0.767 187 G HN 0.665 nan 8.290 nan 0.000 0.552 188 E N -0.230 120.131 120.200 0.269 0.000 2.265 188 E HA -0.061 4.289 4.350 -0.001 0.000 0.196 188 E C 0.927 177.623 176.600 0.159 0.000 0.996 188 E CA 0.009 56.538 56.400 0.215 0.000 0.832 188 E CB -0.460 29.346 29.700 0.177 0.000 0.756 188 E HN 0.254 nan 8.360 nan 0.000 0.491 189 C N 2.236 121.635 119.300 0.165 0.000 2.648 189 C HA -0.008 4.452 4.460 -0.001 0.000 0.406 189 C C 0.671 175.776 174.990 0.191 0.000 1.406 189 C CA -0.588 58.538 59.018 0.179 0.000 1.610 189 C CB -1.844 25.987 27.740 0.152 0.000 2.451 189 C HN 0.159 nan 8.230 nan 0.000 0.608 190 Y N 1.930 122.341 120.300 0.185 0.000 2.480 190 Y HA 0.391 4.941 4.550 -0.001 0.000 0.338 190 Y C 0.732 176.709 175.900 0.129 0.000 1.220 190 Y CA 1.080 59.295 58.100 0.192 0.000 1.430 190 Y CB 0.472 39.109 38.460 0.294 0.000 1.311 190 Y HN 0.827 nan 8.280 nan 0.000 0.575 191 A N 1.469 124.391 122.820 0.170 0.000 2.594 191 A HA 0.641 4.961 4.320 -0.001 0.000 0.291 191 A C -0.941 176.658 177.584 0.026 0.000 1.105 191 A CA -0.472 51.612 52.037 0.079 0.000 0.694 191 A CB 1.541 20.558 19.000 0.028 0.000 1.291 191 A HN 0.570 nan 8.150 nan 0.000 0.410 192 T N -0.146 114.334 114.554 -0.123 0.000 2.809 192 T HA 0.530 4.879 4.350 -0.001 0.000 0.284 192 T C -0.135 174.381 174.700 -0.308 0.000 0.992 192 T CA 0.031 62.015 62.100 -0.193 0.000 0.957 192 T CB 0.444 69.214 68.868 -0.163 0.000 0.942 192 T HN 2.139 nan 8.240 nan 0.000 0.439 193 V N 4.058 123.905 119.914 -0.111 0.000 2.694 193 V HA 0.642 4.762 4.120 -0.001 0.000 0.306 193 V C 0.655 176.758 176.094 0.014 0.000 1.054 193 V CA 1.320 63.594 62.300 -0.042 0.000 1.161 193 V CB -0.321 31.506 31.823 0.007 0.000 0.916 193 V HN 1.797 nan 8.190 nan 0.000 0.490 194 G N 3.341 112.196 108.800 0.091 0.000 2.406 194 G HA2 0.523 4.482 3.960 -0.001 0.000 0.680 194 G HA3 0.523 4.482 3.960 -0.001 0.000 0.680 194 G C -0.522 174.586 174.900 0.347 0.000 1.338 194 G CA -0.275 44.949 45.100 0.205 0.000 0.941 194 G HN 2.172 nan 8.290 nan 0.000 0.633 195 A N -0.342 122.595 122.820 0.196 0.000 2.295 195 A HA 0.820 5.140 4.320 -0.001 0.000 0.318 195 A C 1.540 179.097 177.584 -0.046 0.000 1.134 195 A CA 0.334 52.436 52.037 0.109 0.000 0.827 195 A CB 1.497 20.529 19.000 0.053 0.000 1.136 195 A HN 1.777 nan 8.150 nan 0.000 0.493 196 V N 1.572 121.386 119.914 -0.166 0.000 2.332 196 V HA 0.101 4.220 4.120 -0.001 0.000 0.248 196 V C 1.515 177.490 176.094 -0.198 0.000 1.055 196 V CA 2.089 64.181 62.300 -0.347 0.000 1.038 196 V CB -1.748 29.927 31.823 -0.246 0.000 0.651 196 V HN 2.090 nan 8.190 nan 0.000 0.450 197 G N -0.132 108.608 108.800 -0.099 0.000 2.705 197 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 197 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 197 G C 0.053 174.918 174.900 -0.058 0.000 1.285 197 G CA 0.117 45.180 45.100 -0.062 0.000 0.800 197 G HN 1.044 nan 8.290 nan 0.000 0.611 198 N N -1.304 117.378 118.700 -0.030 0.000 2.753 198 N HA -0.046 4.693 4.740 -0.001 0.000 0.252 198 N C 1.256 176.770 175.510 0.006 0.000 1.071 198 N CA 1.055 54.096 53.050 -0.016 0.000 0.690 198 N CB -1.105 37.361 38.487 -0.035 0.000 0.906 198 N HN 2.102 nan 8.380 nan 0.000 0.552 199 A N 0.020 122.845 122.820 0.009 0.000 2.206 199 A HA -0.038 4.282 4.320 -0.001 0.000 0.211 199 A C 1.578 179.186 177.584 0.040 0.000 1.158 199 A CA 0.958 53.010 52.037 0.024 0.000 0.761 199 A CB 0.068 19.075 19.000 0.013 0.000 0.801 199 A HN 0.558 nan 8.150 nan 0.000 0.473 200 D N -1.036 119.384 120.400 0.034 0.000 2.348 200 D HA -0.104 4.535 4.640 -0.001 0.000 0.216 200 D C 1.454 177.778 176.300 0.040 0.000 0.970 200 D CA 0.718 54.730 54.000 0.021 0.000 0.889 200 D CB -0.220 40.579 40.800 -0.002 0.000 0.912 200 D HN 0.690 nan 8.370 nan 0.000 0.524 201 H N 1.858 120.911 119.070 -0.028 0.000 2.426 201 H HA -0.151 4.404 4.556 -0.001 0.000 0.298 201 H C 1.973 177.293 175.328 -0.013 0.000 1.107 201 H CA 2.027 58.062 56.048 -0.022 0.000 1.298 201 H CB 0.145 29.894 29.762 -0.022 0.000 1.377 201 H HN 0.093 nan 8.280 nan 0.000 0.519 202 K N -0.295 120.075 120.400 -0.049 0.000 2.283 202 K HA -0.106 4.213 4.320 -0.001 0.000 0.202 202 K C 0.709 177.232 176.600 -0.128 0.000 1.048 202 K CA 1.469 57.692 56.287 -0.107 0.000 0.948 202 K CB 0.087 32.575 32.500 -0.019 0.000 0.742 202 K HN 0.252 nan 8.250 nan 0.000 0.458 203 N N 1.714 120.357 118.700 -0.094 0.000 2.322 203 N HA 0.111 4.850 4.740 -0.001 0.000 0.194 203 N C 0.311 175.780 175.510 -0.069 0.000 1.126 203 N CA 0.079 53.089 53.050 -0.066 0.000 0.845 203 N CB 0.056 38.523 38.487 -0.035 0.000 0.976 203 N HN 0.474 nan 8.380 nan 0.000 0.475 204 I N -1.590 118.914 120.570 -0.110 0.000 2.416 204 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 204 I C -0.191 175.889 176.117 -0.062 0.000 1.051 204 I CA -0.696 60.564 61.300 -0.066 0.000 1.375 204 I CB 0.871 38.836 38.000 -0.058 0.000 1.407 204 I HN -0.390 nan 8.210 nan 0.000 0.516 205 V N 7.765 127.665 119.914 -0.022 0.000 2.368 205 V HA 0.122 4.242 4.120 -0.001 0.000 0.266 205 V C 1.281 177.357 176.094 -0.030 0.000 1.045 205 V CA -0.322 61.958 62.300 -0.033 0.000 0.899 205 V CB 1.004 32.822 31.823 -0.009 0.000 1.006 205 V HN 0.838 nan 8.190 nan 0.000 0.470 206 L N 3.904 125.091 121.223 -0.060 0.000 1.963 206 L HA -0.160 4.179 4.340 -0.001 0.000 0.220 206 L C 2.002 178.813 176.870 -0.099 0.000 1.076 206 L CA 2.475 57.268 54.840 -0.079 0.000 0.772 206 L CB -0.520 41.479 42.059 -0.100 0.000 0.892 206 L HN 0.958 nan 8.230 nan 0.000 0.435 207 G N -0.944 107.803 108.800 -0.087 0.000 2.953 207 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.201 207 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.201 207 G C 0.321 175.175 174.900 -0.077 0.000 1.501 207 G CA 0.184 45.249 45.100 -0.058 0.000 1.094 207 G HN 0.403 nan 8.290 nan 0.000 0.555 208 K N 0.251 120.556 120.400 -0.158 0.000 2.307 208 K HA 0.906 5.225 4.320 -0.001 0.000 0.239 208 K C 1.375 177.865 176.600 -0.182 0.000 1.083 208 K CA 0.082 56.275 56.287 -0.157 0.000 0.913 208 K CB 1.517 33.902 32.500 -0.191 0.000 1.322 208 K HN 0.750 nan 8.250 nan 0.000 0.514 209 A N 0.746 123.469 122.820 -0.162 0.000 1.903 209 A HA 0.173 4.493 4.320 -0.001 0.000 0.213 209 A C 1.316 178.775 177.584 -0.209 0.000 1.185 209 A CA 1.127 53.076 52.037 -0.146 0.000 0.628 209 A CB -1.169 17.775 19.000 -0.093 0.000 0.830 209 A HN 0.775 nan 8.150 nan 0.000 0.446 210 G N -2.238 106.403 108.800 -0.266 0.000 2.661 210 G HA2 0.276 4.236 3.960 -0.001 0.000 0.272 210 G HA3 0.276 4.236 3.960 -0.001 0.000 0.272 210 G C 0.617 175.035 174.900 -0.803 0.000 1.296 210 G CA 0.978 45.824 45.100 -0.422 0.000 0.998 210 G HN 0.983 nan 8.290 nan 0.000 0.553 211 R N -2.438 117.154 120.500 -1.514 0.000 1.354 211 R HA -0.266 4.073 4.340 -0.001 0.000 0.055 211 R C 2.168 178.223 176.300 -0.408 0.000 0.949 211 R CA 2.296 57.573 56.100 -1.372 0.000 1.971 211 R CB -1.745 27.847 30.300 -1.181 0.000 0.284 211 R HN 0.495 nan 8.270 nan 0.000 0.723 212 S N -0.040 115.478 115.700 -0.303 0.000 2.387 212 S HA -0.119 4.351 4.470 -0.001 0.000 0.230 212 S C 1.516 176.086 174.600 -0.051 0.000 1.035 212 S CA 1.508 59.637 58.200 -0.119 0.000 1.014 212 S CB -0.220 62.919 63.200 -0.102 0.000 0.836 212 S HN 0.358 nan 8.310 nan 0.000 0.466 213 R N 0.299 120.731 120.500 -0.113 0.000 2.075 213 R HA -0.001 4.339 4.340 -0.001 0.000 0.232 213 R C 1.897 178.317 176.300 0.201 0.000 1.126 213 R CA 0.993 57.116 56.100 0.038 0.000 0.963 213 R CB -1.091 29.234 30.300 0.043 0.000 0.858 213 R HN 0.532 nan 8.270 nan 0.000 0.435 214 W N 1.120 122.459 121.300 0.064 0.000 2.364 214 W HA -0.035 4.624 4.660 -0.001 0.000 0.281 214 W C 1.561 178.149 176.519 0.114 0.000 1.219 214 W CA 0.429 57.827 57.345 0.087 0.000 1.220 214 W CB -0.812 28.704 29.460 0.093 0.000 1.127 214 W HN 0.029 nan 8.180 nan 0.000 0.556 215 L N 0.222 121.616 121.223 0.284 0.000 2.627 215 L HA 0.325 4.665 4.340 -0.001 0.000 0.232 215 L C 1.766 178.742 176.870 0.176 0.000 1.150 215 L CA 0.586 55.557 54.840 0.219 0.000 0.917 215 L CB -1.066 41.094 42.059 0.168 0.000 1.104 215 L HN 0.175 nan 8.230 nan 0.000 0.445 216 G N 0.894 109.801 108.800 0.179 0.000 2.148 216 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 216 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 216 G C 0.272 175.252 174.900 0.133 0.000 0.981 216 G CA -0.258 44.931 45.100 0.148 0.000 0.670 216 G HN 0.406 nan 8.290 nan 0.000 0.528 217 R N 0.900 121.472 120.500 0.120 0.000 2.205 217 R HA 0.390 4.729 4.340 -0.001 0.000 0.342 217 R C 0.625 176.990 176.300 0.107 0.000 1.058 217 R CA -0.387 55.781 56.100 0.113 0.000 0.904 217 R CB 0.727 31.075 30.300 0.080 0.000 1.089 217 R HN 0.385 nan 8.270 nan 0.000 0.471 218 R N 2.962 123.551 120.500 0.149 0.000 2.532 218 R HA 0.324 4.664 4.340 -0.001 0.000 0.272 218 R C -1.993 174.397 176.300 0.150 0.000 1.032 218 R CA -1.882 54.306 56.100 0.147 0.000 1.089 218 R CB 0.362 30.766 30.300 0.174 0.000 1.098 218 R HN 0.360 nan 8.270 nan 0.000 0.526 219 P HA -0.078 nan 4.420 nan 0.000 0.265 219 P C -1.082 176.181 177.300 -0.063 0.000 1.187 219 P CA 0.456 63.572 63.100 0.027 0.000 0.766 219 P CB 0.509 32.229 31.700 0.032 0.000 0.820 220 H N 0.927 119.737 119.070 -0.433 0.000 2.469 220 H HA 0.568 5.124 4.556 -0.001 0.000 0.342 220 H C -1.142 173.787 175.328 -0.664 0.000 1.115 220 H CA -0.977 54.391 56.048 -1.133 0.000 1.204 220 H CB 1.553 30.815 29.762 -0.834 0.000 1.492 220 H HN 0.221 nan 8.280 nan 0.000 0.499 221 V N 6.032 125.489 119.914 -0.762 0.000 2.531 221 V HA 0.449 4.568 4.120 -0.001 0.000 0.301 221 V C -0.481 175.522 176.094 -0.153 0.000 1.034 221 V CA -0.852 61.320 62.300 -0.213 0.000 0.865 221 V CB 1.322 33.099 31.823 -0.076 0.000 0.995 221 V HN 0.906 nan 8.190 nan 0.000 0.424 222 R N 4.493 124.950 120.500 -0.072 0.000 2.538 222 R HA 0.176 4.515 4.340 -0.001 0.000 0.282 222 R C 1.574 177.755 176.300 -0.197 0.000 1.009 222 R CA 0.870 56.925 56.100 -0.075 0.000 1.063 222 R CB 0.687 30.968 30.300 -0.031 0.000 0.945 222 R HN 1.041 nan 8.270 nan 0.000 0.414 223 G N 2.931 111.516 108.800 -0.359 0.000 2.679 223 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 223 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 223 G C 0.256 175.080 174.900 -0.127 0.000 1.267 223 G CA 0.724 45.368 45.100 -0.761 0.000 0.799 223 G HN 0.765 nan 8.290 nan 0.000 0.606 224 A N -0.572 122.320 122.820 0.120 0.000 2.537 224 A HA 0.533 4.852 4.320 -0.001 0.000 0.260 224 A C 1.191 178.782 177.584 0.012 0.000 1.082 224 A CA 1.260 53.353 52.037 0.094 0.000 0.765 224 A CB -0.417 18.630 19.000 0.079 0.000 1.019 224 A HN 2.192 nan 8.150 nan 0.000 0.507 225 A N 1.844 124.662 122.820 -0.004 0.000 4.131 225 A HA -0.038 4.281 4.320 -0.001 0.000 0.172 225 A C 0.376 177.938 177.584 -0.036 0.000 1.179 225 A CA 0.724 52.745 52.037 -0.026 0.000 1.871 225 A CB -2.033 16.943 19.000 -0.040 0.000 0.557 225 A HN 0.764 nan 8.150 nan 0.000 0.617 226 M N -0.378 119.199 119.600 -0.038 0.000 2.758 226 M HA 0.516 4.996 4.480 -0.001 0.000 0.281 226 M C -0.017 176.279 176.300 -0.006 0.000 1.082 226 M CA -0.822 54.458 55.300 -0.034 0.000 0.866 226 M CB 0.851 33.412 32.600 -0.066 0.000 1.662 226 M HN 0.376 nan 8.290 nan 0.000 0.515 227 N N -0.351 118.345 118.700 -0.006 0.000 2.432 227 N HA 0.395 5.134 4.740 -0.001 0.000 0.292 227 N C -2.354 173.161 175.510 0.007 0.000 1.193 227 N CA -1.465 51.586 53.050 0.002 0.000 0.878 227 N CB 0.550 39.034 38.487 -0.005 0.000 1.252 227 N HN 0.212 nan 8.380 nan 0.000 0.520 228 P HA -0.253 nan 4.420 nan 0.000 0.219 228 P C 1.334 178.626 177.300 -0.014 0.000 1.158 228 P CA 1.413 64.511 63.100 -0.002 0.000 0.895 228 P CB -0.105 31.592 31.700 -0.005 0.000 0.792 229 V N -0.558 119.347 119.914 -0.014 0.000 2.439 229 V HA -0.244 3.875 4.120 -0.001 0.000 0.253 229 V C 1.724 177.799 176.094 -0.031 0.000 1.074 229 V CA 2.384 64.672 62.300 -0.021 0.000 1.076 229 V CB -1.614 30.199 31.823 -0.017 0.000 0.664 229 V HN 0.115 nan 8.190 nan 0.000 0.461 230 D N -1.873 118.512 120.400 -0.025 0.000 2.305 230 D HA 0.111 4.750 4.640 -0.001 0.000 0.206 230 D C 0.837 177.129 176.300 -0.013 0.000 0.974 230 D CA 0.832 54.811 54.000 -0.036 0.000 0.871 230 D CB 0.187 40.962 40.800 -0.042 0.000 0.947 230 D HN 0.677 nan 8.370 nan 0.000 0.516 231 H N -1.785 117.184 119.070 -0.170 0.000 3.060 231 H HA 0.090 4.646 4.556 -0.001 0.000 0.330 231 H C -2.250 172.967 175.328 -0.185 0.000 1.305 231 H CA -1.040 54.865 56.048 -0.237 0.000 1.209 231 H CB 2.502 32.124 29.762 -0.234 0.000 1.913 231 H HN -0.357 nan 8.280 nan 0.000 0.534 232 P HA -0.078 nan 4.420 nan 0.000 0.210 232 P C 0.044 177.289 177.300 -0.093 0.000 1.191 232 P CA 1.261 64.136 63.100 -0.376 0.000 0.917 232 P CB 0.088 31.465 31.700 -0.538 0.000 0.778 233 H N -0.972 118.030 119.070 -0.113 0.000 2.765 233 H HA 0.350 4.906 4.556 -0.001 0.000 0.385 233 H C 0.724 176.125 175.328 0.123 0.000 1.562 233 H CA -0.036 56.059 56.048 0.078 0.000 1.473 233 H CB -0.489 29.378 29.762 0.175 0.000 1.536 233 H HN 0.296 nan 8.280 nan 0.000 0.610 234 G N -1.027 107.897 108.800 0.207 0.000 3.069 234 G HA2 0.322 4.281 3.960 -0.001 0.000 0.686 234 G HA3 0.322 4.281 3.960 -0.001 0.000 0.686 234 G C 0.213 175.145 174.900 0.053 0.000 1.161 234 G CA -0.322 44.841 45.100 0.104 0.000 0.804 234 G HN 1.267 nan 8.290 nan 0.000 0.608 235 G N 1.142 109.960 108.800 0.029 0.000 2.547 235 G HA2 0.401 4.360 3.960 -0.001 0.000 0.271 235 G HA3 0.401 4.360 3.960 -0.001 0.000 0.271 235 G C 2.041 176.948 174.900 0.012 0.000 1.209 235 G CA 1.959 47.068 45.100 0.015 0.000 0.959 235 G HN 3.029 nan 8.290 nan 0.000 0.563 236 G N -0.515 108.289 108.800 0.007 0.000 2.337 236 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.290 236 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.290 236 G C 0.341 175.242 174.900 0.001 0.000 1.003 236 G CA 1.704 46.806 45.100 0.004 0.000 0.825 236 G HN 1.014 nan 8.290 nan 0.000 0.509 237 E N -0.857 119.343 120.200 0.001 0.000 2.319 237 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 237 E C 1.138 177.736 176.600 -0.004 0.000 1.050 237 E CA 0.355 56.754 56.400 -0.002 0.000 0.878 237 E CB 1.433 31.132 29.700 -0.001 0.000 1.066 237 E HN 0.299 nan 8.360 nan 0.000 0.406 238 G N 1.731 110.528 108.800 -0.005 0.000 2.714 238 G HA2 0.086 4.045 3.960 -0.001 0.000 0.204 238 G HA3 0.086 4.045 3.960 -0.001 0.000 0.204 238 G C 0.283 175.178 174.900 -0.007 0.000 1.197 238 G CA 0.038 45.135 45.100 -0.006 0.000 0.642 238 G HN 0.345 nan 8.290 nan 0.000 0.849 239 R N -0.274 120.221 120.500 -0.009 0.000 2.643 239 R HA 0.627 4.966 4.340 -0.001 0.000 0.269 239 R C -1.739 174.553 176.300 -0.013 0.000 1.037 239 R CA -0.408 55.686 56.100 -0.011 0.000 0.894 239 R CB 1.922 32.215 30.300 -0.012 0.000 1.238 239 R HN 0.359 nan 8.270 nan 0.000 0.459 240 A N 2.810 125.621 122.820 -0.016 0.000 2.340 240 A HA 0.676 4.995 4.320 -0.001 0.000 0.331 240 A C -2.218 175.343 177.584 -0.039 0.000 1.140 240 A CA -1.202 50.822 52.037 -0.022 0.000 0.801 240 A CB 1.172 20.164 19.000 -0.012 0.000 1.234 240 A HN 0.609 nan 8.150 nan 0.000 0.469 241 P HA 0.478 nan 4.420 nan 0.000 0.235 241 P C 0.284 177.527 177.300 -0.094 0.000 1.870 241 P CA -0.482 62.580 63.100 -0.063 0.000 1.086 241 P CB 0.646 32.320 31.700 -0.044 0.000 1.797 242 R N 0.710 121.123 120.500 -0.145 0.000 3.229 242 R HA -0.229 4.111 4.340 -0.001 0.000 0.177 242 R C 1.207 177.442 176.300 -0.109 0.000 0.809 242 R CA 3.094 59.053 56.100 -0.234 0.000 1.390 242 R CB -2.087 28.058 30.300 -0.257 0.000 0.731 242 R HN 0.504 nan 8.270 nan 0.000 0.645 243 G N 0.568 109.323 108.800 -0.075 0.000 2.168 243 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.197 243 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.197 243 G C -0.172 174.715 174.900 -0.021 0.000 0.997 243 G CA 0.769 45.849 45.100 -0.034 0.000 0.658 243 G HN 0.692 nan 8.290 nan 0.000 0.513 244 R N -1.005 119.476 120.500 -0.032 0.000 0.913 244 R HA -0.039 4.300 4.340 -0.001 0.000 0.433 244 R C -2.977 173.332 176.300 0.015 0.000 1.364 244 R CA 0.510 56.603 56.100 -0.011 0.000 1.039 244 R CB -1.378 28.918 30.300 -0.006 0.000 3.164 244 R HN 0.277 nan 8.270 nan 0.000 0.522 245 P HA 0.463 nan 4.420 nan 0.000 0.285 245 P C -2.642 174.709 177.300 0.085 0.000 1.280 245 P CA -1.732 61.389 63.100 0.034 0.000 0.862 245 P CB 0.708 32.432 31.700 0.041 0.000 1.153 246 P HA 0.163 nan 4.420 nan 0.000 0.257 246 P C -0.839 176.595 177.300 0.224 0.000 1.162 246 P CA 0.907 64.148 63.100 0.235 0.000 0.762 246 P CB -0.096 31.688 31.700 0.141 0.000 0.753 247 A N 2.957 125.893 122.820 0.193 0.000 2.435 247 A HA 0.733 5.052 4.320 -0.001 0.000 0.296 247 A C -0.013 177.279 177.584 -0.487 0.000 1.147 247 A CA -0.422 51.503 52.037 -0.187 0.000 0.775 247 A CB 1.129 19.976 19.000 -0.254 0.000 1.340 247 A HN 0.481 nan 8.150 nan 0.000 0.427 248 S N -0.024 115.258 115.700 -0.696 0.000 2.652 248 S HA 0.492 4.962 4.470 -0.001 0.000 0.270 248 S C -2.163 171.880 174.600 -0.928 0.000 1.243 248 S CA -1.053 56.620 58.200 -0.877 0.000 0.999 248 S CB 0.775 62.930 63.200 -1.742 0.000 0.973 248 S HN 0.339 nan 8.310 nan 0.000 0.544 249 P HA -0.093 nan 4.420 nan 0.000 0.221 249 P C 0.405 177.114 177.300 -0.986 0.000 1.141 249 P CA 1.354 63.841 63.100 -1.022 0.000 0.794 249 P CB -0.007 30.772 31.700 -1.535 0.000 0.764 250 W N -2.541 118.493 121.300 -0.443 0.000 3.220 250 W HA 0.420 5.079 4.660 -0.001 0.000 0.328 250 W C 1.326 177.672 176.519 -0.287 0.000 1.205 250 W CA 0.649 57.822 57.345 -0.287 0.000 1.773 250 W CB -0.122 29.266 29.460 -0.120 0.000 1.086 250 W HN 0.139 nan 8.180 nan 0.000 0.622 251 G N 0.415 109.035 108.800 -0.299 0.000 2.339 251 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.209 251 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.209 251 G C 0.124 174.978 174.900 -0.076 0.000 1.015 251 G CA -0.201 44.805 45.100 -0.157 0.000 0.635 251 G HN 0.148 nan 8.290 nan 0.000 0.499 252 W N 2.857 124.216 121.300 0.099 0.000 2.210 252 W HA 0.632 5.291 4.660 -0.001 0.000 0.330 252 W C 0.296 176.857 176.519 0.070 0.000 1.334 252 W CA -0.729 56.665 57.345 0.082 0.000 1.227 252 W CB -0.001 29.515 29.460 0.094 0.000 1.178 252 W HN 0.213 nan 8.180 nan 0.000 0.560 253 Q N 1.842 121.835 119.800 0.321 0.000 2.310 253 Q HA -0.081 4.258 4.340 -0.001 0.000 0.315 253 Q C 0.714 176.924 176.000 0.350 0.000 1.081 253 Q CA 0.920 56.864 55.803 0.236 0.000 0.981 253 Q CB 0.768 29.613 28.738 0.178 0.000 1.184 253 Q HN 0.630 nan 8.270 nan 0.000 0.389 254 T N 0.883 115.592 114.554 0.258 0.000 3.043 254 T HA 0.093 4.443 4.350 -0.001 0.000 0.272 254 T C -0.066 174.759 174.700 0.209 0.000 0.990 254 T CA -0.290 61.998 62.100 0.313 0.000 0.897 254 T CB 0.312 69.329 68.868 0.248 0.000 1.111 254 T HN 0.408 nan 8.240 nan 0.000 0.529 255 K N 0.292 120.784 120.400 0.153 0.000 2.981 255 K HA 0.723 5.043 4.320 -0.001 0.000 0.213 255 K C 0.978 177.630 176.600 0.087 0.000 1.154 255 K CA -0.197 56.155 56.287 0.108 0.000 1.111 255 K CB 0.160 32.710 32.500 0.084 0.000 0.975 255 K HN 0.132 nan 8.250 nan 0.000 0.462 256 G N -0.319 108.537 108.800 0.094 0.000 3.246 256 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 256 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 256 G C -0.611 174.326 174.900 0.063 0.000 0.978 256 G CA -0.661 44.479 45.100 0.067 0.000 0.825 256 G HN 0.250 nan 8.290 nan 0.000 0.546 257 L N 2.432 123.706 121.223 0.084 0.000 2.615 257 L HA 0.205 4.545 4.340 -0.001 0.000 0.271 257 L C 0.586 177.475 176.870 0.031 0.000 1.183 257 L CA 0.304 55.185 54.840 0.067 0.000 0.933 257 L CB 0.333 42.455 42.059 0.105 0.000 1.199 257 L HN 0.127 nan 8.230 nan 0.000 0.487 258 K N 2.766 123.174 120.400 0.014 0.000 2.401 258 K HA 0.020 4.340 4.320 -0.001 0.000 0.278 258 K C 0.640 177.220 176.600 -0.034 0.000 1.018 258 K CA 0.052 56.335 56.287 -0.007 0.000 0.981 258 K CB 1.141 33.639 32.500 -0.004 0.000 0.933 258 K HN 0.577 nan 8.250 nan 0.000 0.477 259 T N 1.483 116.004 114.554 -0.056 0.000 2.964 259 T HA 0.015 4.364 4.350 -0.001 0.000 0.250 259 T C 0.178 174.825 174.700 -0.089 0.000 0.982 259 T CA -0.114 61.925 62.100 -0.102 0.000 0.959 259 T CB 0.256 69.034 68.868 -0.150 0.000 1.141 259 T HN 0.546 nan 8.240 nan 0.000 0.494 260 R N 3.178 123.642 120.500 -0.060 0.000 2.522 260 R HA 0.083 4.422 4.340 -0.001 0.000 0.284 260 R C 0.023 176.298 176.300 -0.042 0.000 1.032 260 R CA -0.090 55.981 56.100 -0.048 0.000 1.049 260 R CB 0.386 30.669 30.300 -0.029 0.000 0.956 260 R HN 0.248 nan 8.270 nan 0.000 0.422 261 K N 3.742 124.118 120.400 -0.041 0.000 2.326 261 K HA 0.024 4.344 4.320 -0.001 0.000 0.275 261 K C 0.661 177.249 176.600 -0.020 0.000 1.018 261 K CA -0.516 55.752 56.287 -0.033 0.000 0.962 261 K CB 1.104 33.584 32.500 -0.033 0.000 0.953 261 K HN 0.670 nan 8.250 nan 0.000 0.475 262 R N 2.066 122.556 120.500 -0.017 0.000 2.070 262 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 262 R C 1.185 177.481 176.300 -0.007 0.000 1.138 262 R CA 1.523 57.616 56.100 -0.011 0.000 0.936 262 R CB 0.041 30.335 30.300 -0.010 0.000 0.839 262 R HN 0.656 nan 8.270 nan 0.000 0.429 263 R N 0.873 121.370 120.500 -0.006 0.000 2.404 263 R HA 0.077 4.416 4.340 -0.001 0.000 0.236 263 R C -0.106 176.197 176.300 0.005 0.000 1.044 263 R CA 0.002 56.102 56.100 -0.001 0.000 1.133 263 R CB 0.061 30.360 30.300 -0.002 0.000 1.142 263 R HN 0.074 nan 8.270 nan 0.000 0.512 264 K N 1.737 122.141 120.400 0.006 0.000 2.451 264 K HA 0.004 4.324 4.320 -0.001 0.000 0.280 264 K C -1.375 175.247 176.600 0.036 0.000 1.020 264 K CA -1.269 55.027 56.287 0.015 0.000 1.008 264 K CB 0.790 33.296 32.500 0.011 0.000 0.917 264 K HN -0.081 nan 8.250 nan 0.000 0.478 265 P HA -0.127 nan 4.420 nan 0.000 0.218 265 P C 0.365 177.761 177.300 0.161 0.000 1.148 265 P CA 0.752 63.904 63.100 0.087 0.000 0.822 265 P CB 0.164 31.909 31.700 0.075 0.000 0.784 266 S N -0.427 115.350 115.700 0.128 0.000 2.560 266 S HA 0.207 4.676 4.470 -0.001 0.000 0.276 266 S C 0.168 174.878 174.600 0.184 0.000 1.350 266 S CA 0.571 58.877 58.200 0.176 0.000 1.024 266 S CB -0.513 62.727 63.200 0.067 0.000 0.864 266 S HN 0.324 nan 8.310 nan 0.000 0.536 267 S N 1.411 117.242 115.700 0.218 0.000 3.386 267 S HA -0.078 4.391 4.470 -0.001 0.000 0.810 267 S C 0.387 174.944 174.600 -0.072 0.000 1.062 267 S CA 0.059 58.301 58.200 0.071 0.000 1.151 267 S CB -0.485 62.728 63.200 0.022 0.000 0.758 267 S HN 0.968 nan 8.310 nan 0.000 0.308 268 R N -1.235 119.133 120.500 -0.220 0.000 3.922 268 R HA -0.234 4.105 4.340 -0.001 0.000 0.447 268 R C 0.275 176.100 176.300 -0.792 0.000 1.035 268 R CA 2.132 57.931 56.100 -0.501 0.000 1.289 268 R CB -2.047 27.857 30.300 -0.660 0.000 1.906 268 R HN 0.625 nan 8.270 nan 0.000 0.540 269 F N -0.781 119.097 119.950 -0.121 0.000 2.835 269 F HA 0.263 4.789 4.527 -0.001 0.000 0.341 269 F C 0.694 176.433 175.800 -0.103 0.000 0.940 269 F CA -0.731 57.174 58.000 -0.158 0.000 1.125 269 F CB 0.496 39.402 39.000 -0.157 0.000 0.974 269 F HN -0.122 nan 8.300 nan 0.000 0.601 270 I N 0.355 120.973 120.570 0.078 0.000 2.676 270 I HA 0.543 4.712 4.170 -0.001 0.000 0.309 270 I C -0.740 175.378 176.117 0.002 0.000 0.990 270 I CA -1.686 59.637 61.300 0.039 0.000 1.168 270 I CB 0.781 38.803 38.000 0.035 0.000 1.343 270 I HN -0.002 nan 8.210 nan 0.000 0.482 271 I N 3.261 123.832 120.570 0.002 0.000 2.641 271 I HA 0.796 4.965 4.170 -0.001 0.000 0.275 271 I C 0.224 176.340 176.117 -0.001 0.000 1.129 271 I CA -0.557 60.739 61.300 -0.007 0.000 1.094 271 I CB 0.610 38.601 38.000 -0.014 0.000 1.232 271 I HN 1.073 nan 8.210 nan 0.000 0.503 272 A N 2.802 125.621 122.820 -0.001 0.000 2.648 272 A HA 0.323 4.643 4.320 -0.001 0.000 0.680 272 A C 0.371 177.957 177.584 0.005 0.000 0.505 272 A CA 1.095 53.133 52.037 0.001 0.000 0.541 272 A CB -0.771 18.229 19.000 -0.001 0.000 3.848 272 A HN 2.109 nan 8.150 nan 0.000 0.550 273 R N 0.000 120.503 120.500 0.005 0.000 2.786 273 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535