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 2d0c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNYVIQADQQ LLDALRAHYE GALSDRLPAG ALFAVKRPDV VITAYRSGKV DATA SEQUENCE LFQGKAAEQE AAKWISGASA SNETADHQPS ALAAHQLGSL SAIGSDEVGT DATA SEQUENCE GDYFGPIVVA AAYVDRPHIA KIAALGVKDS KQLNDEAIKR IAPAIMETVP DATA SEQUENCE HAVTVLDNPQ YNRWQRSGMP QTKMKALLHN RTLVKLVDAI APAEPEAIII DATA SEQUENCE DEFLKRDSYF RYLSDEDRII RERVHCLPKA ESVHVSVAAA SIIARYVFLE DATA SEQUENCE EMEQLSRAVG LLLPKGAGAI VDEAAARIIR ARGEEMLETC AKLHFANTKK DATA SEQUENCE ALAIAKRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.672 174.600 0.120 0.000 1.055 2 S CA 0.000 58.282 58.200 0.136 0.000 1.107 2 S CB 0.000 63.256 63.200 0.094 0.000 0.593 3 N N 0.433 119.145 118.700 0.019 0.000 2.655 3 N HA 0.423 5.162 4.740 -0.002 0.000 0.277 3 N C -2.207 173.200 175.510 -0.171 0.000 1.177 3 N CA -0.484 52.575 53.050 0.015 0.000 0.882 3 N CB 0.863 39.332 38.487 -0.030 0.000 1.481 3 N HN 0.347 nan 8.380 nan 0.000 0.547 4 Y N 0.732 121.122 120.300 0.150 0.000 2.429 4 Y HA 0.561 5.109 4.550 -0.002 0.000 0.342 4 Y C -0.050 175.992 175.900 0.237 0.000 1.004 4 Y CA -0.918 57.274 58.100 0.153 0.000 1.075 4 Y CB 2.083 40.601 38.460 0.098 0.000 1.214 4 Y HN 0.243 nan 8.280 nan 0.000 0.455 5 V N 5.032 125.112 119.914 0.278 0.000 2.628 5 V HA 0.630 4.749 4.120 -0.002 0.000 0.306 5 V C -0.320 175.911 176.094 0.228 0.000 1.045 5 V CA -0.849 61.586 62.300 0.225 0.000 0.905 5 V CB 1.786 33.668 31.823 0.098 0.000 0.997 5 V HN 0.678 nan 8.190 nan 0.000 0.436 6 I N 1.194 121.902 120.570 0.230 0.000 2.994 6 I HA 0.810 4.979 4.170 -0.002 0.000 0.306 6 I C -1.034 175.160 176.117 0.128 0.000 1.195 6 I CA -1.054 60.362 61.300 0.192 0.000 1.001 6 I CB 2.312 40.471 38.000 0.266 0.000 1.244 6 I HN 0.559 nan 8.210 nan 0.000 0.437 7 Q N 3.248 123.108 119.800 0.101 0.000 2.245 7 Q HA 0.839 5.178 4.340 -0.002 0.000 0.256 7 Q C -1.349 174.695 176.000 0.074 0.000 0.942 7 Q CA -0.339 55.507 55.803 0.072 0.000 0.896 7 Q CB 1.964 30.736 28.738 0.057 0.000 1.272 7 Q HN 0.966 nan 8.270 nan 0.000 0.442 8 A N 3.485 126.340 122.820 0.058 0.000 2.398 8 A HA 0.604 4.923 4.320 -0.002 0.000 0.301 8 A C -1.258 176.356 177.584 0.049 0.000 1.041 8 A CA -0.764 51.306 52.037 0.055 0.000 0.711 8 A CB 0.880 19.902 19.000 0.036 0.000 1.240 8 A HN 0.916 nan 8.150 nan 0.000 0.420 9 D N 1.262 121.693 120.400 0.051 0.000 2.393 9 D HA 0.227 4.866 4.640 -0.002 0.000 0.246 9 D C 0.997 177.324 176.300 0.045 0.000 1.275 9 D CA -0.306 53.722 54.000 0.046 0.000 0.979 9 D CB 0.406 41.233 40.800 0.045 0.000 1.101 9 D HN 0.386 nan 8.370 nan 0.000 0.505 10 Q N -0.998 118.826 119.800 0.041 0.000 2.135 10 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 10 Q C 1.814 177.838 176.000 0.040 0.000 0.981 10 Q CA 1.810 57.637 55.803 0.040 0.000 0.856 10 Q CB -0.224 28.535 28.738 0.034 0.000 0.902 10 Q HN 0.440 nan 8.270 nan 0.000 0.425 11 Q N -0.173 119.652 119.800 0.041 0.000 2.079 11 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 11 Q C 2.152 178.184 176.000 0.053 0.000 0.974 11 Q CA 1.050 56.880 55.803 0.045 0.000 0.840 11 Q CB -0.558 28.209 28.738 0.047 0.000 0.898 11 Q HN 0.441 nan 8.270 nan 0.000 0.430 12 L N 0.109 121.367 121.223 0.058 0.000 2.056 12 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 12 L C 2.204 179.073 176.870 -0.001 0.000 1.078 12 L CA 0.810 55.684 54.840 0.057 0.000 0.749 12 L CB -0.195 41.905 42.059 0.068 0.000 0.901 12 L HN 0.217 nan 8.230 nan 0.000 0.433 13 L N -0.506 120.734 121.223 0.028 0.000 2.017 13 L HA -0.274 4.065 4.340 -0.002 0.000 0.208 13 L C 2.262 179.156 176.870 0.040 0.000 1.073 13 L CA 1.396 56.279 54.840 0.071 0.000 0.745 13 L CB -0.702 41.418 42.059 0.102 0.000 0.894 13 L HN 0.303 nan 8.230 nan 0.000 0.432 14 D N -0.025 120.384 120.400 0.015 0.000 2.144 14 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 14 D C 2.162 178.443 176.300 -0.032 0.000 0.984 14 D CA 1.461 55.449 54.000 -0.020 0.000 0.834 14 D CB 0.095 40.896 40.800 0.001 0.000 0.955 14 D HN 0.347 nan 8.370 nan 0.000 0.465 15 A N 0.875 123.700 122.820 0.008 0.000 1.855 15 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 15 A C 2.397 179.974 177.584 -0.013 0.000 1.191 15 A CA 0.696 52.776 52.037 0.071 0.000 0.613 15 A CB -0.879 18.237 19.000 0.193 0.000 0.829 15 A HN 0.174 nan 8.150 nan 0.000 0.442 16 L N -1.025 120.042 121.223 -0.260 0.000 2.079 16 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 16 L C 2.845 179.629 176.870 -0.142 0.000 1.081 16 L CA 1.863 56.430 54.840 -0.455 0.000 0.752 16 L CB -0.287 41.560 42.059 -0.354 0.000 0.896 16 L HN 0.479 nan 8.230 nan 0.000 0.433 17 R N -0.461 119.857 120.500 -0.304 0.000 2.062 17 R HA -0.109 4.230 4.340 -0.002 0.000 0.229 17 R C 2.291 178.420 176.300 -0.285 0.000 1.128 17 R CA 1.249 56.936 56.100 -0.689 0.000 0.960 17 R CB -0.226 29.524 30.300 -0.917 0.000 0.855 17 R HN 0.323 nan 8.270 nan 0.000 0.432 18 A N -0.195 122.537 122.820 -0.147 0.000 1.969 18 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 18 A C 1.806 179.391 177.584 0.001 0.000 1.169 18 A CA 1.621 53.622 52.037 -0.060 0.000 0.635 18 A CB -0.724 18.261 19.000 -0.024 0.000 0.810 18 A HN 0.563 nan 8.150 nan 0.000 0.445 19 H N -0.877 118.151 119.070 -0.070 0.000 2.274 19 H HA -0.121 4.433 4.556 -0.003 0.000 0.296 19 H C -0.036 175.253 175.328 -0.066 0.000 1.061 19 H CA 1.727 57.729 56.048 -0.077 0.000 1.226 19 H CB -0.555 29.153 29.762 -0.090 0.000 1.370 19 H HN 0.494 nan 8.280 nan 0.000 0.507 20 Y N 1.769 122.167 120.300 0.164 0.000 2.828 20 Y HA -0.047 4.501 4.550 -0.003 0.000 0.359 20 Y C 0.934 176.820 175.900 -0.022 0.000 1.258 20 Y CA -0.189 57.951 58.100 0.066 0.000 1.652 20 Y CB 0.102 38.640 38.460 0.131 0.000 1.232 20 Y HN 0.368 nan 8.280 nan 0.000 0.513 21 E N 3.598 123.849 120.200 0.086 0.000 2.888 21 E HA 0.070 4.419 4.350 -0.002 0.000 0.271 21 E C 0.586 177.214 176.600 0.047 0.000 1.527 21 E CA 0.050 56.468 56.400 0.030 0.000 1.700 21 E CB -0.324 29.372 29.700 -0.008 0.000 1.410 21 E HN 0.944 nan 8.360 nan 0.000 0.445 22 G N 0.055 108.897 108.800 0.069 0.000 5.153 22 G HA2 0.235 4.194 3.960 -0.002 0.000 0.213 22 G HA3 0.235 4.194 3.960 -0.002 0.000 0.213 22 G C -0.022 174.902 174.900 0.040 0.000 1.576 22 G CA -0.033 45.093 45.100 0.044 0.000 0.640 22 G HN 0.291 nan 8.290 nan 0.000 0.237 23 A N 0.506 123.345 122.820 0.032 0.000 2.407 23 A HA 0.791 5.110 4.320 -0.002 0.000 0.248 23 A C 0.071 177.675 177.584 0.034 0.000 1.082 23 A CA 0.185 52.241 52.037 0.032 0.000 0.785 23 A CB 0.440 19.398 19.000 -0.070 0.000 1.020 23 A HN 0.622 nan 8.150 nan 0.000 0.489 24 L N 1.959 123.223 121.223 0.067 0.000 2.341 24 L HA 0.453 4.792 4.340 -0.002 0.000 0.278 24 L C 0.946 177.853 176.870 0.062 0.000 1.005 24 L CA -0.170 54.696 54.840 0.042 0.000 0.818 24 L CB 2.198 44.268 42.059 0.018 0.000 1.259 24 L HN 0.891 nan 8.230 nan 0.000 0.418 25 S N -1.530 114.192 115.700 0.038 0.000 2.559 25 S HA 0.215 4.684 4.470 -0.002 0.000 0.226 25 S C 0.187 174.798 174.600 0.020 0.000 1.030 25 S CA -0.488 57.734 58.200 0.037 0.000 0.956 25 S CB 0.310 63.526 63.200 0.028 0.000 0.900 25 S HN 0.540 nan 8.310 nan 0.000 0.510 26 D N 2.010 122.419 120.400 0.015 0.000 2.193 26 D HA 0.421 5.060 4.640 -0.002 0.000 0.249 26 D C -0.218 176.094 176.300 0.020 0.000 1.034 26 D CA -0.272 53.737 54.000 0.015 0.000 0.902 26 D CB 0.878 41.684 40.800 0.011 0.000 1.182 26 D HN 0.134 nan 8.370 nan 0.000 0.436 27 R N 0.291 120.812 120.500 0.035 0.000 2.992 27 R HA -0.164 4.175 4.340 -0.002 0.000 0.263 27 R C -0.932 175.387 176.300 0.033 0.000 0.902 27 R CA 0.389 56.516 56.100 0.044 0.000 0.667 27 R CB -1.434 28.883 30.300 0.028 0.000 1.504 27 R HN 0.399 nan 8.270 nan 0.000 0.489 28 L N 1.451 122.707 121.223 0.055 0.000 2.393 28 L HA 0.640 4.979 4.340 -0.002 0.000 0.260 28 L C -1.749 175.164 176.870 0.072 0.000 1.002 28 L CA -2.424 52.425 54.840 0.016 0.000 0.818 28 L CB 1.957 43.996 42.059 -0.033 0.000 1.369 28 L HN 0.081 nan 8.230 nan 0.000 0.412 29 P HA 0.068 nan 4.420 nan 0.000 0.266 29 P C -0.533 176.916 177.300 0.248 0.000 1.195 29 P CA -0.315 62.837 63.100 0.087 0.000 0.768 29 P CB 0.768 32.443 31.700 -0.042 0.000 0.838 30 A N 2.197 125.244 122.820 0.378 0.000 2.580 30 A HA 0.347 4.666 4.320 -0.002 0.000 0.244 30 A C 1.565 179.317 177.584 0.281 0.000 1.045 30 A CA 0.902 53.086 52.037 0.245 0.000 0.761 30 A CB -1.390 17.615 19.000 0.008 0.000 0.962 30 A HN 0.990 nan 8.150 nan 0.000 0.512 31 G N 1.091 110.041 108.800 0.250 0.000 2.258 31 G HA2 0.135 4.094 3.960 -0.002 0.000 0.233 31 G HA3 0.135 4.094 3.960 -0.002 0.000 0.233 31 G C 0.692 175.724 174.900 0.221 0.000 1.006 31 G CA 0.481 45.735 45.100 0.256 0.000 0.620 31 G HN 2.290 nan 8.290 nan 0.000 0.511 32 A N 0.092 122.935 122.820 0.038 0.000 2.462 32 A HA 0.738 5.057 4.320 -0.002 0.000 0.243 32 A C 1.432 178.869 177.584 -0.245 0.000 1.076 32 A CA 0.624 52.379 52.037 -0.470 0.000 0.773 32 A CB 0.365 19.026 19.000 -0.565 0.000 1.010 32 A HN 0.720 nan 8.150 nan 0.000 0.493 33 L N 0.695 121.722 121.223 -0.326 0.000 2.221 33 L HA 0.277 4.616 4.340 -0.002 0.000 0.202 33 L C 0.266 177.165 176.870 0.049 0.000 1.074 33 L CA 0.728 55.524 54.840 -0.074 0.000 0.795 33 L CB -0.228 41.854 42.059 0.039 0.000 0.960 33 L HN 0.878 nan 8.230 nan 0.000 0.458 34 F N -2.408 117.429 119.950 -0.188 0.000 2.817 34 F HA 0.786 5.311 4.527 -0.003 0.000 0.317 34 F C -1.211 174.469 175.800 -0.200 0.000 1.168 34 F CA -1.304 56.605 58.000 -0.152 0.000 0.911 34 F CB 0.959 39.900 39.000 -0.099 0.000 1.337 34 F HN -0.281 nan 8.300 nan 0.000 0.464 35 A N 0.755 123.590 122.820 0.025 0.000 2.572 35 A HA 0.875 5.194 4.320 -0.002 0.000 0.295 35 A C -1.527 176.047 177.584 -0.016 0.000 1.072 35 A CA -0.328 51.644 52.037 -0.108 0.000 0.691 35 A CB 1.646 20.552 19.000 -0.158 0.000 1.291 35 A HN 2.135 nan 8.150 nan 0.000 0.404 36 V N -1.429 118.406 119.914 -0.133 0.000 2.925 36 V HA 0.877 4.996 4.120 -0.002 0.000 0.311 36 V C -0.746 175.243 176.094 -0.174 0.000 1.104 36 V CA -0.989 61.204 62.300 -0.179 0.000 0.954 36 V CB 1.862 33.426 31.823 -0.432 0.000 1.022 36 V HN 0.832 nan 8.190 nan 0.000 0.427 37 K N 2.425 122.760 120.400 -0.108 0.000 2.423 37 K HA 0.592 4.911 4.320 -0.002 0.000 0.234 37 K C -0.360 176.218 176.600 -0.038 0.000 1.051 37 K CA -0.297 55.951 56.287 -0.065 0.000 1.021 37 K CB 0.498 32.977 32.500 -0.035 0.000 1.474 37 K HN 0.812 nan 8.250 nan 0.000 0.474 38 R N 2.136 122.614 120.500 -0.036 0.000 2.573 38 R HA 0.436 4.775 4.340 -0.002 0.000 0.272 38 R C -2.392 173.934 176.300 0.044 0.000 1.009 38 R CA -2.274 53.842 56.100 0.026 0.000 1.059 38 R CB 0.467 30.810 30.300 0.071 0.000 1.112 38 R HN 0.288 nan 8.270 nan 0.000 0.517 39 P HA -0.159 nan 4.420 nan 0.000 0.238 39 P C -1.098 176.235 177.300 0.054 0.000 1.090 39 P CA 1.037 64.168 63.100 0.051 0.000 0.944 39 P CB -0.037 31.697 31.700 0.055 0.000 0.881 40 D N 0.476 120.903 120.400 0.044 0.000 2.705 40 D HA -0.146 4.493 4.640 -0.002 0.000 0.240 40 D C -0.330 176.009 176.300 0.065 0.000 1.137 40 D CA 0.905 54.933 54.000 0.048 0.000 0.677 40 D CB -0.739 40.089 40.800 0.046 0.000 1.049 40 D HN 0.260 nan 8.370 nan 0.000 0.427 41 V N -0.700 119.251 119.914 0.063 0.000 2.963 41 V HA 0.381 4.500 4.120 -0.002 0.000 0.272 41 V C -1.580 174.539 176.094 0.040 0.000 1.559 41 V CA -0.714 61.639 62.300 0.088 0.000 0.959 41 V CB 2.445 34.355 31.823 0.146 0.000 1.202 41 V HN -0.068 nan 8.190 nan 0.000 0.447 42 V N 7.258 127.186 119.914 0.023 0.000 2.577 42 V HA 0.638 4.757 4.120 -0.002 0.000 0.303 42 V C -0.543 175.473 176.094 -0.129 0.000 1.042 42 V CA -0.549 61.713 62.300 -0.063 0.000 0.872 42 V CB 1.732 33.519 31.823 -0.059 0.000 0.998 42 V HN 0.725 nan 8.190 nan 0.000 0.423 43 I N 3.371 123.787 120.570 -0.257 0.000 2.359 43 I HA 0.589 4.758 4.170 -0.002 0.000 0.294 43 I C 0.346 176.203 176.117 -0.433 0.000 0.987 43 I CA 0.293 61.328 61.300 -0.441 0.000 1.225 43 I CB 2.040 39.737 38.000 -0.505 0.000 1.366 43 I HN 0.616 nan 8.210 nan 0.000 0.466 44 T N 5.420 119.688 114.554 -0.477 0.000 2.847 44 T HA 0.759 5.108 4.350 -0.002 0.000 0.291 44 T C -0.426 173.879 174.700 -0.658 0.000 0.998 44 T CA -0.653 61.127 62.100 -0.532 0.000 0.967 44 T CB 1.373 70.049 68.868 -0.319 0.000 0.954 44 T HN 0.641 nan 8.240 nan 0.000 0.441 45 A N 3.417 125.630 122.820 -1.012 0.000 2.317 45 A HA 0.850 5.169 4.320 -0.002 0.000 0.327 45 A C -1.363 175.724 177.584 -0.827 0.000 1.178 45 A CA -0.617 50.899 52.037 -0.870 0.000 0.817 45 A CB 0.631 18.885 19.000 -1.244 0.000 1.189 45 A HN 0.784 nan 8.150 nan 0.000 0.489 46 Y N 0.450 120.607 120.300 -0.239 0.000 2.598 46 Y HA 0.452 5.001 4.550 -0.002 0.000 0.340 46 Y C 1.559 177.417 175.900 -0.070 0.000 1.038 46 Y CA -1.039 56.982 58.100 -0.132 0.000 1.100 46 Y CB 1.131 39.532 38.460 -0.097 0.000 1.281 46 Y HN 0.698 nan 8.280 nan 0.000 0.488 47 R N 0.212 120.792 120.500 0.133 0.000 2.096 47 R HA -0.167 4.172 4.340 -0.002 0.000 0.240 47 R C 2.060 178.405 176.300 0.074 0.000 1.139 47 R CA 1.912 58.061 56.100 0.083 0.000 0.952 47 R CB -1.148 29.198 30.300 0.076 0.000 0.854 47 R HN 0.854 nan 8.270 nan 0.000 0.436 48 S N -1.062 114.687 115.700 0.082 0.000 2.440 48 S HA -0.094 4.375 4.470 -0.002 0.000 0.240 48 S C 1.596 176.225 174.600 0.049 0.000 1.014 48 S CA 1.538 59.768 58.200 0.050 0.000 0.980 48 S CB -0.139 63.075 63.200 0.024 0.000 0.775 48 S HN 0.580 nan 8.310 nan 0.000 0.499 49 G N 0.810 109.648 108.800 0.064 0.000 2.218 49 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 49 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 49 G C -0.006 174.924 174.900 0.051 0.000 0.994 49 G CA 0.044 45.174 45.100 0.050 0.000 0.637 49 G HN 0.735 nan 8.290 nan 0.000 0.505 50 K N 1.115 121.554 120.400 0.065 0.000 2.412 50 K HA 0.467 4.786 4.320 -0.002 0.000 0.281 50 K C -0.203 176.457 176.600 0.100 0.000 1.027 50 K CA -0.010 56.315 56.287 0.064 0.000 0.989 50 K CB 0.603 33.107 32.500 0.006 0.000 0.935 50 K HN 0.093 nan 8.250 nan 0.000 0.475 51 V N 5.735 125.678 119.914 0.049 0.000 2.555 51 V HA 0.307 4.426 4.120 -0.002 0.000 0.302 51 V C -0.450 175.613 176.094 -0.050 0.000 1.038 51 V CA -1.077 61.180 62.300 -0.072 0.000 0.887 51 V CB 1.596 33.318 31.823 -0.167 0.000 0.991 51 V HN 0.663 nan 8.190 nan 0.000 0.434 52 L N 5.135 126.274 121.223 -0.140 0.000 2.287 52 L HA 0.603 4.942 4.340 -0.002 0.000 0.287 52 L C -1.363 175.381 176.870 -0.210 0.000 1.022 52 L CA -0.085 54.721 54.840 -0.057 0.000 0.814 52 L CB 1.108 43.189 42.059 0.037 0.000 1.217 52 L HN 0.553 nan 8.230 nan 0.000 0.420 53 F N 4.321 124.329 119.950 0.095 0.000 2.361 53 F HA 0.466 4.992 4.527 -0.001 0.000 0.364 53 F C 0.477 176.353 175.800 0.127 0.000 1.117 53 F CA -0.272 57.798 58.000 0.117 0.000 1.071 53 F CB 1.364 40.470 39.000 0.177 0.000 1.188 53 F HN 0.470 nan 8.300 nan 0.000 0.464 54 Q N 2.535 122.458 119.800 0.206 0.000 2.423 54 Q HA 0.759 5.098 4.340 -0.002 0.000 0.278 54 Q C -0.317 175.762 176.000 0.132 0.000 1.097 54 Q CA -0.632 55.261 55.803 0.149 0.000 0.809 54 Q CB 2.687 31.465 28.738 0.067 0.000 1.391 54 Q HN 0.904 nan 8.270 nan 0.000 0.428 55 G N 1.759 110.630 108.800 0.117 0.000 2.343 55 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.465 55 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.465 55 G C -0.640 174.322 174.900 0.103 0.000 1.282 55 G CA -0.253 44.903 45.100 0.093 0.000 0.996 55 G HN 0.542 nan 8.290 nan 0.000 0.521 56 K N 0.180 120.628 120.400 0.080 0.000 1.985 56 K HA 0.282 4.601 4.320 -0.002 0.000 0.210 56 K C 2.336 178.984 176.600 0.080 0.000 1.047 56 K CA 2.138 58.468 56.287 0.073 0.000 0.932 56 K CB -0.567 31.965 32.500 0.054 0.000 0.716 56 K HN 1.229 nan 8.250 nan 0.000 0.439 57 A N 0.355 123.223 122.820 0.079 0.000 3.033 57 A HA 0.458 4.777 4.320 -0.002 0.000 0.250 57 A C 1.293 178.927 177.584 0.082 0.000 1.633 57 A CA 0.511 52.588 52.037 0.067 0.000 1.290 57 A CB -0.993 18.049 19.000 0.070 0.000 1.048 57 A HN 0.259 nan 8.150 nan 0.000 0.648 58 A N 0.487 123.370 122.820 0.105 0.000 1.823 58 A HA -0.112 4.207 4.320 -0.002 0.000 0.214 58 A C 1.840 179.321 177.584 -0.173 0.000 1.225 58 A CA 1.456 53.581 52.037 0.147 0.000 0.604 58 A CB -0.654 18.561 19.000 0.358 0.000 0.878 58 A HN 0.617 nan 8.150 nan 0.000 0.450 59 E N -0.555 119.370 120.200 -0.459 0.000 2.219 59 E HA -0.285 4.064 4.350 -0.002 0.000 0.198 59 E C 2.101 178.418 176.600 -0.471 0.000 0.998 59 E CA 1.526 57.363 56.400 -0.937 0.000 0.818 59 E CB -0.122 29.092 29.700 -0.811 0.000 0.741 59 E HN 0.737 nan 8.360 nan 0.000 0.477 60 Q N 0.154 119.806 119.800 -0.246 0.000 1.990 60 Q HA -0.235 4.104 4.340 -0.002 0.000 0.200 60 Q C 2.038 177.950 176.000 -0.147 0.000 0.980 60 Q CA 1.731 57.442 55.803 -0.153 0.000 0.832 60 Q CB -0.065 28.637 28.738 -0.061 0.000 0.897 60 Q HN 0.143 nan 8.270 nan 0.000 0.427 61 E N 0.216 120.372 120.200 -0.074 0.000 2.077 61 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 61 E C 1.678 178.160 176.600 -0.198 0.000 0.989 61 E CA 1.505 57.940 56.400 0.058 0.000 0.800 61 E CB -0.330 29.570 29.700 0.333 0.000 0.746 61 E HN 0.462 nan 8.360 nan 0.000 0.452 62 A N 0.797 123.146 122.820 -0.785 0.000 1.883 62 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 62 A C 2.447 179.758 177.584 -0.455 0.000 1.186 62 A CA 2.189 53.449 52.037 -1.295 0.000 0.624 62 A CB -1.121 17.183 19.000 -1.161 0.000 0.822 62 A HN 0.378 nan 8.150 nan 0.000 0.444 63 A N -0.219 122.385 122.820 -0.359 0.000 2.024 63 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 63 A C 1.954 179.415 177.584 -0.205 0.000 1.164 63 A CA 1.702 53.603 52.037 -0.226 0.000 0.643 63 A CB -0.478 18.394 19.000 -0.213 0.000 0.806 63 A HN 0.581 nan 8.150 nan 0.000 0.451 64 K N -1.928 118.309 120.400 -0.271 0.000 2.442 64 K HA -0.176 4.143 4.320 -0.002 0.000 0.198 64 K C 1.105 177.256 176.600 -0.748 0.000 1.044 64 K CA 1.386 57.368 56.287 -0.508 0.000 0.948 64 K CB -0.158 31.968 32.500 -0.623 0.000 0.762 64 K HN 0.835 nan 8.250 nan 0.000 0.472 65 W N -0.458 120.774 121.300 -0.113 0.000 3.638 65 W HA 0.274 4.934 4.660 -0.001 0.000 0.226 65 W C 0.275 176.771 176.519 -0.039 0.000 1.065 65 W CA -0.473 56.841 57.345 -0.052 0.000 1.751 65 W CB 0.663 30.143 29.460 0.033 0.000 0.873 65 W HN -0.243 nan 8.180 nan 0.000 0.786 66 I N 1.787 122.456 120.570 0.166 0.000 2.499 66 I HA 0.219 4.388 4.170 -0.002 0.000 0.288 66 I C 0.302 176.431 176.117 0.020 0.000 1.048 66 I CA -1.248 60.108 61.300 0.093 0.000 1.062 66 I CB 1.083 39.157 38.000 0.124 0.000 1.238 66 I HN -0.126 nan 8.210 nan 0.000 0.426 67 S N 2.969 118.673 115.700 0.007 0.000 2.576 67 S HA 0.495 4.964 4.470 -0.002 0.000 0.276 67 S C 1.044 175.649 174.600 0.007 0.000 1.339 67 S CA 0.201 58.393 58.200 -0.013 0.000 1.039 67 S CB 1.196 64.388 63.200 -0.014 0.000 0.902 67 S HN 1.345 nan 8.310 nan 0.000 0.516 68 G N 0.606 109.408 108.800 0.003 0.000 2.273 68 G HA2 0.012 3.971 3.960 -0.002 0.000 0.280 68 G HA3 0.012 3.971 3.960 -0.002 0.000 0.280 68 G C 0.275 175.209 174.900 0.057 0.000 1.047 68 G CA -0.210 44.908 45.100 0.029 0.000 0.869 68 G HN 1.682 nan 8.290 nan 0.000 0.502 69 A N 0.539 123.391 122.820 0.054 0.000 2.496 69 A HA 0.584 4.903 4.320 -0.002 0.000 0.278 69 A C 1.177 178.900 177.584 0.232 0.000 1.137 69 A CA 0.871 52.975 52.037 0.111 0.000 0.805 69 A CB 0.105 19.119 19.000 0.022 0.000 1.077 69 A HN 1.309 nan 8.150 nan 0.000 0.513 70 S N 1.335 117.136 115.700 0.167 0.000 2.558 70 S HA 0.359 4.828 4.470 -0.002 0.000 0.288 70 S C 0.610 175.280 174.600 0.117 0.000 1.318 70 S CA 0.397 58.673 58.200 0.126 0.000 1.056 70 S CB 0.648 63.893 63.200 0.075 0.000 0.853 70 S HN 1.226 nan 8.310 nan 0.000 0.505 71 A N 2.815 125.612 122.820 -0.038 0.000 2.330 71 A HA 0.778 5.097 4.320 -0.002 0.000 0.327 71 A C 0.068 177.540 177.584 -0.185 0.000 1.155 71 A CA -0.548 51.298 52.037 -0.318 0.000 0.803 71 A CB 1.149 19.740 19.000 -0.682 0.000 1.208 71 A HN 0.663 nan 8.150 nan 0.000 0.477 72 S N 0.085 115.682 115.700 -0.171 0.000 2.720 72 S HA 0.403 4.872 4.470 -0.002 0.000 0.287 72 S C 0.313 174.853 174.600 -0.099 0.000 1.168 72 S CA -0.757 57.383 58.200 -0.101 0.000 0.832 72 S CB 1.345 64.512 63.200 -0.054 0.000 1.166 72 S HN 0.716 nan 8.310 nan 0.000 0.493 73 N N 0.880 119.539 118.700 -0.069 0.000 2.280 73 N HA 0.077 4.816 4.740 -0.002 0.000 0.192 73 N C -0.217 175.266 175.510 -0.045 0.000 1.109 73 N CA 0.168 53.184 53.050 -0.056 0.000 0.855 73 N CB 0.256 38.715 38.487 -0.047 0.000 0.974 73 N HN 0.584 nan 8.380 nan 0.000 0.482 74 E N 1.187 121.360 120.200 -0.046 0.000 2.461 74 E HA -0.005 4.343 4.350 -0.002 0.000 0.263 74 E C 0.551 177.129 176.600 -0.037 0.000 1.143 74 E CA 0.640 57.012 56.400 -0.048 0.000 0.994 74 E CB 0.471 30.137 29.700 -0.057 0.000 0.973 74 E HN 0.204 nan 8.360 nan 0.000 0.457 75 T N -3.260 111.267 114.554 -0.045 0.000 2.887 75 T HA 0.536 4.885 4.350 -0.002 0.000 0.292 75 T C -0.228 174.454 174.700 -0.030 0.000 1.087 75 T CA -0.755 61.325 62.100 -0.033 0.000 1.009 75 T CB 1.551 70.396 68.868 -0.039 0.000 1.203 75 T HN 0.425 nan 8.240 nan 0.000 0.518 76 A N 1.343 124.153 122.820 -0.016 0.000 3.046 76 A HA 0.387 4.706 4.320 -0.002 0.000 0.259 76 A C 0.138 177.695 177.584 -0.044 0.000 1.843 76 A CA -0.091 51.954 52.037 0.013 0.000 1.451 76 A CB -1.734 17.250 19.000 -0.028 0.000 1.025 76 A HN 0.823 nan 8.150 nan 0.000 0.625 77 D N -0.564 119.793 120.400 -0.072 0.000 2.449 77 D HA 0.303 4.942 4.640 -0.002 0.000 0.250 77 D C 0.156 176.362 176.300 -0.156 0.000 1.050 77 D CA -0.543 53.343 54.000 -0.189 0.000 1.024 77 D CB 0.663 41.379 40.800 -0.139 0.000 1.218 77 D HN 0.439 nan 8.370 nan 0.000 0.566 78 H N 0.850 119.910 119.070 -0.016 0.000 2.948 78 H HA 0.110 4.664 4.556 -0.002 0.000 0.351 78 H C -0.139 175.146 175.328 -0.070 0.000 1.079 78 H CA 0.327 56.360 56.048 -0.026 0.000 1.407 78 H CB 0.477 30.200 29.762 -0.064 0.000 1.373 78 H HN 0.295 nan 8.280 nan 0.000 0.605 79 Q N 3.865 123.708 119.800 0.072 0.000 2.314 79 Q HA 0.159 4.498 4.340 -0.002 0.000 0.259 79 Q C -1.616 174.385 176.000 0.003 0.000 0.951 79 Q CA -1.954 53.826 55.803 -0.040 0.000 0.909 79 Q CB 1.728 30.420 28.738 -0.077 0.000 1.236 79 Q HN 0.477 nan 8.270 nan 0.000 0.444 80 P HA -0.208 nan 4.420 nan 0.000 0.217 80 P C 1.067 178.366 177.300 -0.002 0.000 1.148 80 P CA 1.440 64.536 63.100 -0.008 0.000 0.828 80 P CB 0.304 31.995 31.700 -0.015 0.000 0.783 81 S N -0.264 115.434 115.700 -0.003 0.000 2.447 81 S HA 0.066 4.535 4.470 -0.002 0.000 0.233 81 S C 1.823 176.438 174.600 0.025 0.000 1.006 81 S CA 0.794 58.999 58.200 0.008 0.000 0.957 81 S CB -0.836 62.366 63.200 0.003 0.000 0.773 81 S HN 0.186 nan 8.310 nan 0.000 0.507 82 A N 0.277 123.120 122.820 0.038 0.000 2.574 82 A HA 0.627 4.946 4.320 -0.002 0.000 0.283 82 A C 1.478 179.104 177.584 0.070 0.000 1.270 82 A CA -0.441 51.635 52.037 0.065 0.000 0.945 82 A CB -0.330 18.730 19.000 0.100 0.000 1.127 82 A HN 0.453 nan 8.150 nan 0.000 0.522 83 L N -0.925 120.315 121.223 0.029 0.000 2.044 83 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 83 L C 3.000 179.890 176.870 0.032 0.000 1.075 83 L CA 1.433 56.270 54.840 -0.004 0.000 0.747 83 L CB -0.450 41.590 42.059 -0.032 0.000 0.903 83 L HN 0.463 nan 8.230 nan 0.000 0.435 84 A N 0.085 122.923 122.820 0.030 0.000 1.855 84 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 84 A C 2.526 180.126 177.584 0.026 0.000 1.191 84 A CA 1.606 53.655 52.037 0.019 0.000 0.613 84 A CB -0.835 18.171 19.000 0.009 0.000 0.829 84 A HN 0.365 nan 8.150 nan 0.000 0.442 85 A N -1.171 121.673 122.820 0.039 0.000 1.940 85 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 85 A C 2.120 179.723 177.584 0.031 0.000 1.176 85 A CA 1.890 53.946 52.037 0.030 0.000 0.631 85 A CB -1.005 18.014 19.000 0.031 0.000 0.814 85 A HN 0.752 nan 8.150 nan 0.000 0.446 86 H N -0.823 118.239 119.070 -0.012 0.000 2.422 86 H HA -0.102 4.453 4.556 -0.000 0.000 0.298 86 H C 1.747 177.062 175.328 -0.020 0.000 1.098 86 H CA 1.933 57.973 56.048 -0.013 0.000 1.315 86 H CB 0.100 29.851 29.762 -0.017 0.000 1.382 86 H HN 0.426 nan 8.280 nan 0.000 0.523 87 Q N -0.033 119.833 119.800 0.110 0.000 2.297 87 Q HA 0.077 4.416 4.340 -0.002 0.000 0.203 87 Q C 2.734 178.735 176.000 0.003 0.000 0.931 87 Q CA 0.319 56.161 55.803 0.064 0.000 0.885 87 Q CB 0.406 29.186 28.738 0.070 0.000 0.991 87 Q HN 0.477 nan 8.270 nan 0.000 0.498 88 L N -0.933 120.285 121.223 -0.008 0.000 2.298 88 L HA 0.143 4.482 4.340 -0.002 0.000 0.209 88 L C 2.214 179.146 176.870 0.104 0.000 1.084 88 L CA 0.657 55.506 54.840 0.015 0.000 0.816 88 L CB -0.639 41.391 42.059 -0.049 0.000 0.967 88 L HN 0.187 nan 8.230 nan 0.000 0.460 89 G N 0.751 109.554 108.800 0.004 0.000 2.545 89 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.222 89 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.222 89 G C 1.632 176.431 174.900 -0.169 0.000 1.126 89 G CA 1.432 46.465 45.100 -0.111 0.000 0.754 89 G HN 0.516 nan 8.290 nan 0.000 0.583 90 S N -0.587 115.068 115.700 -0.076 0.000 2.556 90 S HA 0.425 4.894 4.470 -0.002 0.000 0.216 90 S C 0.917 175.534 174.600 0.028 0.000 0.970 90 S CA -0.495 57.672 58.200 -0.056 0.000 0.912 90 S CB 0.032 63.190 63.200 -0.069 0.000 0.790 90 S HN 0.234 nan 8.310 nan 0.000 0.504 91 L N 2.314 123.602 121.223 0.108 0.000 2.479 91 L HA 0.438 4.777 4.340 -0.002 0.000 0.249 91 L C 0.607 177.607 176.870 0.216 0.000 1.178 91 L CA -0.766 54.153 54.840 0.130 0.000 0.811 91 L CB 0.521 42.641 42.059 0.102 0.000 1.187 91 L HN 0.258 nan 8.230 nan 0.000 0.480 92 S N 0.099 115.883 115.700 0.140 0.000 2.452 92 S HA 0.755 5.224 4.470 -0.002 0.000 0.284 92 S C -0.425 174.254 174.600 0.130 0.000 1.171 92 S CA -0.599 57.674 58.200 0.120 0.000 1.064 92 S CB 1.341 64.624 63.200 0.138 0.000 0.967 92 S HN 0.748 nan 8.310 nan 0.000 0.484 93 A N 3.447 126.246 122.820 -0.034 0.000 2.569 93 A HA 0.812 5.131 4.320 -0.002 0.000 0.290 93 A C -0.931 176.695 177.584 0.070 0.000 1.136 93 A CA -1.012 50.977 52.037 -0.078 0.000 0.710 93 A CB 1.069 19.786 19.000 -0.473 0.000 1.303 93 A HN 0.844 nan 8.150 nan 0.000 0.413 94 I N 0.669 121.299 120.570 0.099 0.000 2.412 94 I HA 0.583 4.752 4.170 -0.002 0.000 0.296 94 I C 0.553 176.704 176.117 0.056 0.000 0.987 94 I CA -0.435 60.948 61.300 0.139 0.000 1.180 94 I CB 2.117 40.191 38.000 0.123 0.000 1.340 94 I HN 0.761 nan 8.210 nan 0.000 0.455 95 G N 3.208 112.055 108.800 0.078 0.000 2.542 95 G HA2 0.653 4.612 3.960 -0.002 0.000 0.311 95 G HA3 0.653 4.612 3.960 -0.002 0.000 0.311 95 G C -1.106 173.868 174.900 0.124 0.000 1.298 95 G CA -0.405 44.747 45.100 0.087 0.000 0.973 95 G HN 0.611 nan 8.290 nan 0.000 0.487 96 S N 0.656 116.455 115.700 0.166 0.000 2.570 96 S HA 0.852 5.321 4.470 -0.002 0.000 0.286 96 S C -1.447 173.332 174.600 0.298 0.000 1.099 96 S CA -0.830 57.495 58.200 0.207 0.000 0.913 96 S CB 3.093 66.474 63.200 0.303 0.000 1.085 96 S HN 0.589 nan 8.310 nan 0.000 0.480 97 D N -0.395 120.130 120.400 0.208 0.000 2.665 97 D HA 0.460 5.099 4.640 -0.002 0.000 0.287 97 D C -1.544 174.780 176.300 0.041 0.000 1.266 97 D CA -0.188 53.949 54.000 0.229 0.000 0.830 97 D CB 2.108 42.990 40.800 0.136 0.000 1.356 97 D HN 0.718 nan 8.370 nan 0.000 0.437 98 E N -0.088 120.141 120.200 0.049 0.000 2.445 98 E HA 0.735 5.084 4.350 -0.002 0.000 0.273 98 E C -1.463 175.107 176.600 -0.050 0.000 0.961 98 E CA -0.853 55.524 56.400 -0.038 0.000 0.807 98 E CB 1.880 31.541 29.700 -0.066 0.000 1.362 98 E HN 0.207 nan 8.360 nan 0.000 0.453 99 V N -1.558 118.294 119.914 -0.103 0.000 3.258 99 V HA 0.549 4.668 4.120 -0.002 0.000 0.299 99 V C 0.411 176.304 176.094 -0.335 0.000 1.376 99 V CA 0.603 62.773 62.300 -0.217 0.000 1.063 99 V CB 1.496 33.156 31.823 -0.272 0.000 1.103 99 V HN 1.232 nan 8.190 nan 0.000 0.451 100 G N 1.656 110.120 108.800 -0.560 0.000 2.199 100 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.254 100 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.254 100 G C 1.043 175.857 174.900 -0.144 0.000 0.982 100 G CA 1.396 46.170 45.100 -0.544 0.000 0.632 100 G HN 2.000 nan 8.290 nan 0.000 0.529 101 T N -1.837 112.671 114.554 -0.077 0.000 2.759 101 T HA 0.124 4.473 4.350 -0.002 0.000 0.269 101 T C 2.259 177.045 174.700 0.143 0.000 1.042 101 T CA 1.927 64.057 62.100 0.050 0.000 1.140 101 T CB -0.402 68.496 68.868 0.050 0.000 0.864 101 T HN 1.361 nan 8.240 nan 0.000 0.455 102 G N 0.788 109.642 108.800 0.091 0.000 3.189 102 G HA2 0.188 4.147 3.960 -0.002 0.000 0.225 102 G HA3 0.188 4.147 3.960 -0.002 0.000 0.225 102 G C -0.119 174.911 174.900 0.217 0.000 1.159 102 G CA -0.392 44.813 45.100 0.175 0.000 0.763 102 G HN 0.450 nan 8.290 nan 0.000 0.549 103 D N 0.024 120.488 120.400 0.106 0.000 2.249 103 D HA 0.134 4.773 4.640 -0.002 0.000 0.246 103 D C 0.334 176.551 176.300 -0.139 0.000 1.114 103 D CA -0.572 53.476 54.000 0.081 0.000 0.854 103 D CB 1.778 42.676 40.800 0.164 0.000 1.132 103 D HN 0.058 nan 8.370 nan 0.000 0.461 104 Y N 3.731 123.832 120.300 -0.332 0.000 2.114 104 Y HA -0.095 4.454 4.550 -0.002 0.000 0.284 104 Y C 0.229 175.713 175.900 -0.694 0.000 1.143 104 Y CA 1.274 58.875 58.100 -0.832 0.000 1.135 104 Y CB -0.027 38.038 38.460 -0.658 0.000 0.980 104 Y HN 0.289 nan 8.280 nan 0.000 0.499 105 F N 0.561 120.335 119.950 -0.293 0.000 2.375 105 F HA 0.459 4.985 4.527 -0.003 0.000 0.333 105 F C 0.980 176.634 175.800 -0.244 0.000 1.104 105 F CA 0.354 58.153 58.000 -0.336 0.000 1.149 105 F CB 0.909 39.817 39.000 -0.153 0.000 1.190 105 F HN 0.328 nan 8.300 nan 0.000 0.533 106 G N 2.649 111.402 108.800 -0.079 0.000 2.707 106 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.686 106 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.686 106 G C -3.194 171.626 174.900 -0.133 0.000 1.315 106 G CA -1.254 43.762 45.100 -0.140 0.000 0.832 106 G HN 0.489 nan 8.290 nan 0.000 0.573 107 P HA 0.662 nan 4.420 nan 0.000 0.306 107 P C -0.190 177.152 177.300 0.070 0.000 1.309 107 P CA -0.713 62.351 63.100 -0.060 0.000 0.759 107 P CB 1.143 32.813 31.700 -0.051 0.000 1.314 108 I N -0.115 120.473 120.570 0.029 0.000 2.378 108 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 108 I C -0.324 175.826 176.117 0.056 0.000 0.992 108 I CA -0.995 60.335 61.300 0.049 0.000 1.154 108 I CB 1.857 39.902 38.000 0.074 0.000 1.315 108 I HN -0.038 nan 8.210 nan 0.000 0.448 109 V N 7.280 127.230 119.914 0.059 0.000 2.417 109 V HA 0.422 4.541 4.120 -0.002 0.000 0.291 109 V C -0.118 175.963 176.094 -0.021 0.000 1.024 109 V CA -0.692 61.637 62.300 0.049 0.000 0.861 109 V CB 2.007 33.901 31.823 0.119 0.000 0.985 109 V HN 0.370 nan 8.190 nan 0.000 0.436 110 V N 3.943 123.822 119.914 -0.057 0.000 2.448 110 V HA 0.886 5.005 4.120 -0.002 0.000 0.295 110 V C 0.256 176.288 176.094 -0.104 0.000 1.025 110 V CA -0.250 61.947 62.300 -0.172 0.000 0.859 110 V CB 1.630 33.268 31.823 -0.308 0.000 0.988 110 V HN 1.057 nan 8.190 nan 0.000 0.431 111 A N 3.918 126.688 122.820 -0.084 0.000 2.423 111 A HA 1.049 5.368 4.320 -0.002 0.000 0.304 111 A C -0.519 177.077 177.584 0.020 0.000 1.104 111 A CA -0.313 51.727 52.037 0.005 0.000 0.757 111 A CB 2.036 21.072 19.000 0.060 0.000 1.313 111 A HN 1.458 nan 8.150 nan 0.000 0.423 112 A N -0.274 122.590 122.820 0.074 0.000 2.515 112 A HA 0.915 5.234 4.320 -0.002 0.000 0.298 112 A C -0.493 177.177 177.584 0.144 0.000 1.059 112 A CA 0.049 52.147 52.037 0.101 0.000 0.698 112 A CB 1.469 20.527 19.000 0.096 0.000 1.289 112 A HN 2.500 nan 8.150 nan 0.000 0.404 113 A N 0.606 123.512 122.820 0.144 0.000 2.449 113 A HA 0.676 4.995 4.320 -0.002 0.000 0.302 113 A C -1.683 176.018 177.584 0.196 0.000 1.048 113 A CA -0.420 51.716 52.037 0.164 0.000 0.708 113 A CB 1.118 20.178 19.000 0.101 0.000 1.274 113 A HN 1.679 nan 8.150 nan 0.000 0.410 114 Y N 2.446 122.784 120.300 0.063 0.000 2.334 114 Y HA 0.585 5.137 4.550 0.002 0.000 0.336 114 Y C -1.209 174.731 175.900 0.066 0.000 0.960 114 Y CA -1.152 56.976 58.100 0.047 0.000 1.164 114 Y CB 1.536 40.025 38.460 0.049 0.000 1.155 114 Y HN 0.401 nan 8.280 nan 0.000 0.478 115 V N 7.060 126.801 119.914 -0.290 0.000 2.304 115 V HA 0.195 4.314 4.120 -0.002 0.000 0.278 115 V C -0.201 175.671 176.094 -0.369 0.000 1.018 115 V CA -0.897 61.257 62.300 -0.243 0.000 0.814 115 V CB 0.963 32.819 31.823 0.055 0.000 1.021 115 V HN 0.746 nan 8.190 nan 0.000 0.440 116 D N 3.123 123.215 120.400 -0.514 0.000 2.357 116 D HA 0.184 4.823 4.640 -0.002 0.000 0.242 116 D C 1.402 177.646 176.300 -0.093 0.000 1.153 116 D CA -0.210 53.597 54.000 -0.320 0.000 0.918 116 D CB 1.197 41.882 40.800 -0.192 0.000 1.181 116 D HN 0.398 nan 8.370 nan 0.000 0.435 117 R N 1.434 121.907 120.500 -0.046 0.000 2.113 117 R HA -0.132 4.207 4.340 -0.002 0.000 0.244 117 R C -0.709 175.537 176.300 -0.090 0.000 1.142 117 R CA 1.511 57.589 56.100 -0.037 0.000 0.953 117 R CB -1.173 29.114 30.300 -0.022 0.000 0.860 117 R HN 0.516 nan 8.270 nan 0.000 0.438 118 P HA -0.097 nan 4.420 nan 0.000 0.244 118 P C -0.109 176.924 177.300 -0.446 0.000 1.211 118 P CA 1.377 64.300 63.100 -0.294 0.000 0.760 118 P CB 0.206 31.696 31.700 -0.350 0.000 0.961 119 H N -1.877 117.157 119.070 -0.060 0.000 3.440 119 H HA 0.276 4.829 4.556 -0.005 0.000 0.259 119 H C 2.010 177.305 175.328 -0.056 0.000 1.120 119 H CA -0.280 55.733 56.048 -0.060 0.000 1.191 119 H CB 0.181 29.896 29.762 -0.079 0.000 1.537 119 H HN 0.077 nan 8.280 nan 0.000 0.547 120 I N 1.090 121.680 120.570 0.033 0.000 2.194 120 I HA -0.295 3.874 4.170 -0.002 0.000 0.246 120 I C 2.676 178.779 176.117 -0.024 0.000 1.093 120 I CA 1.525 62.818 61.300 -0.012 0.000 1.355 120 I CB -0.159 37.801 38.000 -0.066 0.000 1.046 120 I HN 0.148 nan 8.210 nan 0.000 0.413 121 A N 0.530 123.337 122.820 -0.023 0.000 1.873 121 A HA -0.251 4.068 4.320 -0.002 0.000 0.215 121 A C 2.391 179.971 177.584 -0.006 0.000 1.186 121 A CA 1.864 53.887 52.037 -0.023 0.000 0.616 121 A CB -0.531 18.453 19.000 -0.027 0.000 0.823 121 A HN 0.346 nan 8.150 nan 0.000 0.442 122 K N -0.669 119.741 120.400 0.017 0.000 2.147 122 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 122 K C 1.653 178.258 176.600 0.008 0.000 1.049 122 K CA 1.378 57.680 56.287 0.024 0.000 0.936 122 K CB -0.158 32.383 32.500 0.069 0.000 0.722 122 K HN 0.376 nan 8.250 nan 0.000 0.446 123 I N 0.878 121.453 120.570 0.008 0.000 2.406 123 I HA -0.101 4.067 4.170 -0.002 0.000 0.249 123 I C 2.377 178.485 176.117 -0.015 0.000 1.122 123 I CA 1.068 62.362 61.300 -0.010 0.000 1.431 123 I CB -1.280 36.716 38.000 -0.005 0.000 1.087 123 I HN 0.169 nan 8.210 nan 0.000 0.424 124 A N 0.869 123.677 122.820 -0.019 0.000 1.969 124 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 124 A C 2.493 180.066 177.584 -0.018 0.000 1.169 124 A CA 1.583 53.606 52.037 -0.024 0.000 0.635 124 A CB -0.629 18.349 19.000 -0.037 0.000 0.810 124 A HN 0.376 nan 8.150 nan 0.000 0.445 125 A N -0.374 122.437 122.820 -0.015 0.000 2.070 125 A HA 0.026 4.345 4.320 -0.002 0.000 0.220 125 A C 1.946 179.523 177.584 -0.012 0.000 1.159 125 A CA 1.209 53.239 52.037 -0.012 0.000 0.656 125 A CB -0.511 18.483 19.000 -0.009 0.000 0.800 125 A HN 0.482 nan 8.150 nan 0.000 0.453 126 L N -1.178 120.037 121.223 -0.015 0.000 2.478 126 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 126 L C 1.537 178.399 176.870 -0.013 0.000 1.140 126 L CA 0.541 55.371 54.840 -0.017 0.000 0.842 126 L CB -0.415 41.628 42.059 -0.026 0.000 0.953 126 L HN 0.585 nan 8.230 nan 0.000 0.452 127 G N 0.423 109.217 108.800 -0.010 0.000 2.248 127 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.263 127 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.263 127 G C 0.685 175.583 174.900 -0.003 0.000 1.082 127 G CA 0.328 45.425 45.100 -0.006 0.000 0.863 127 G HN 0.273 nan 8.290 nan 0.000 0.495 128 V N -2.697 117.214 119.914 -0.005 0.000 3.217 128 V HA 0.276 4.395 4.120 -0.002 0.000 0.264 128 V C 1.760 177.858 176.094 0.007 0.000 1.135 128 V CA 1.704 64.003 62.300 -0.000 0.000 1.142 128 V CB -0.197 31.625 31.823 -0.002 0.000 0.754 128 V HN 0.392 nan 8.190 nan 0.000 0.484 129 K N 1.497 121.899 120.400 0.003 0.000 3.025 129 K HA 0.146 4.465 4.320 -0.002 0.000 0.260 129 K C -0.051 176.556 176.600 0.011 0.000 1.023 129 K CA 0.436 56.727 56.287 0.007 0.000 1.194 129 K CB -0.166 32.334 32.500 -0.000 0.000 1.094 129 K HN 0.559 nan 8.250 nan 0.000 0.460 130 D N -1.019 119.389 120.400 0.013 0.000 2.602 130 D HA -0.042 4.597 4.640 -0.002 0.000 0.265 130 D C 1.162 177.473 176.300 0.019 0.000 1.454 130 D CA 0.209 54.218 54.000 0.016 0.000 0.795 130 D CB 0.708 41.516 40.800 0.014 0.000 1.140 130 D HN 0.100 nan 8.370 nan 0.000 0.486 131 S N 1.461 117.173 115.700 0.021 0.000 2.389 131 S HA -0.329 4.140 4.470 -0.002 0.000 0.231 131 S C 1.865 176.479 174.600 0.023 0.000 1.052 131 S CA 1.195 59.409 58.200 0.024 0.000 1.053 131 S CB -0.219 62.998 63.200 0.028 0.000 0.886 131 S HN 0.135 nan 8.310 nan 0.000 0.456 132 K N 1.222 121.636 120.400 0.023 0.000 2.001 132 K HA -0.028 4.291 4.320 -0.002 0.000 0.214 132 K C 0.925 177.537 176.600 0.020 0.000 1.050 132 K CA 1.379 57.679 56.287 0.021 0.000 0.934 132 K CB -0.293 32.220 32.500 0.022 0.000 0.718 132 K HN 0.324 nan 8.250 nan 0.000 0.443 133 Q N 0.421 120.233 119.800 0.020 0.000 2.563 133 Q HA 0.456 4.795 4.340 -0.002 0.000 0.232 133 Q C -1.454 174.558 176.000 0.021 0.000 1.106 133 Q CA 0.264 56.079 55.803 0.020 0.000 0.913 133 Q CB 0.652 29.401 28.738 0.019 0.000 1.175 133 Q HN 0.140 nan 8.270 nan 0.000 0.540 134 L N 2.237 123.474 121.223 0.023 0.000 2.614 134 L HA 0.386 4.725 4.340 -0.002 0.000 0.264 134 L C -0.593 176.296 176.870 0.031 0.000 0.940 134 L CA -0.865 53.991 54.840 0.026 0.000 0.903 134 L CB 2.098 44.174 42.059 0.028 0.000 1.306 134 L HN 0.558 nan 8.230 nan 0.000 0.410 135 N N 0.875 119.593 118.700 0.030 0.000 2.354 135 N HA 0.100 4.839 4.740 -0.002 0.000 0.246 135 N C 0.001 175.537 175.510 0.043 0.000 1.285 135 N CA -0.844 52.226 53.050 0.034 0.000 0.925 135 N CB 0.896 39.400 38.487 0.029 0.000 1.174 135 N HN 0.465 nan 8.380 nan 0.000 0.478 136 D N 0.307 120.734 120.400 0.045 0.000 2.228 136 D HA -0.165 4.474 4.640 -0.002 0.000 0.203 136 D C 1.268 177.602 176.300 0.056 0.000 0.988 136 D CA 1.222 55.254 54.000 0.054 0.000 0.864 136 D CB -0.121 40.705 40.800 0.044 0.000 0.928 136 D HN 0.543 nan 8.370 nan 0.000 0.469 137 E N 1.061 121.287 120.200 0.044 0.000 2.047 137 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 137 E C 2.217 178.847 176.600 0.050 0.000 0.987 137 E CA 0.913 57.339 56.400 0.043 0.000 0.799 137 E CB -0.609 29.109 29.700 0.030 0.000 0.752 137 E HN 0.272 nan 8.360 nan 0.000 0.449 138 A N 1.787 124.633 122.820 0.044 0.000 1.902 138 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 138 A C 2.231 179.846 177.584 0.052 0.000 1.181 138 A CA 1.200 53.260 52.037 0.038 0.000 0.623 138 A CB -0.504 18.514 19.000 0.030 0.000 0.818 138 A HN 0.132 nan 8.150 nan 0.000 0.443 139 I N 0.192 120.806 120.570 0.075 0.000 2.208 139 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 139 I C 1.959 178.187 176.117 0.185 0.000 1.097 139 I CA 1.595 62.963 61.300 0.114 0.000 1.363 139 I CB -1.175 36.908 38.000 0.139 0.000 1.051 139 I HN 0.385 nan 8.210 nan 0.000 0.413 140 K N 0.295 120.815 120.400 0.199 0.000 2.504 140 K HA -0.055 4.264 4.320 -0.002 0.000 0.195 140 K C 2.003 178.693 176.600 0.150 0.000 1.036 140 K CA 0.573 57.033 56.287 0.288 0.000 0.984 140 K CB 0.119 32.732 32.500 0.188 0.000 0.788 140 K HN 0.406 nan 8.250 nan 0.000 0.488 141 R N -0.211 120.329 120.500 0.066 0.000 2.191 141 R HA 0.214 4.553 4.340 -0.002 0.000 0.196 141 R C 2.110 178.392 176.300 -0.029 0.000 0.991 141 R CA 0.226 56.336 56.100 0.016 0.000 1.075 141 R CB 0.154 30.465 30.300 0.019 0.000 1.040 141 R HN 0.062 nan 8.270 nan 0.000 0.526 142 I N 0.785 121.338 120.570 -0.028 0.000 2.400 142 I HA -0.069 4.100 4.170 -0.002 0.000 0.248 142 I C 2.545 178.592 176.117 -0.117 0.000 1.109 142 I CA 0.826 62.093 61.300 -0.054 0.000 1.425 142 I CB -0.330 37.654 38.000 -0.027 0.000 1.094 142 I HN 0.097 nan 8.210 nan 0.000 0.425 143 A N 2.277 125.004 122.820 -0.154 0.000 1.873 143 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 143 A C 0.137 177.465 177.584 -0.426 0.000 1.193 143 A CA 2.055 53.914 52.037 -0.296 0.000 0.629 143 A CB -2.125 16.646 19.000 -0.382 0.000 0.826 143 A HN 0.292 nan 8.150 nan 0.000 0.447 144 P HA -0.106 nan 4.420 nan 0.000 0.220 144 P C 1.343 178.512 177.300 -0.219 0.000 1.148 144 P CA 1.813 64.688 63.100 -0.375 0.000 0.803 144 P CB -0.148 31.381 31.700 -0.284 0.000 0.782 145 A N -0.794 121.923 122.820 -0.170 0.000 2.119 145 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 145 A C 2.250 179.755 177.584 -0.132 0.000 1.152 145 A CA 0.640 52.606 52.037 -0.118 0.000 0.708 145 A CB -1.170 17.780 19.000 -0.083 0.000 0.805 145 A HN 0.130 nan 8.150 nan 0.000 0.460 146 I N -1.145 119.321 120.570 -0.175 0.000 2.296 146 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 146 I C 2.452 178.423 176.117 -0.244 0.000 1.087 146 I CA 0.977 62.167 61.300 -0.183 0.000 1.393 146 I CB -0.318 37.573 38.000 -0.182 0.000 1.093 146 I HN 0.250 nan 8.210 nan 0.000 0.421 147 M N 0.652 120.036 119.600 -0.359 0.000 2.260 147 M HA -0.223 4.256 4.480 -0.002 0.000 0.261 147 M C 1.446 177.670 176.300 -0.126 0.000 1.066 147 M CA 1.705 56.713 55.300 -0.486 0.000 1.082 147 M CB -0.483 31.837 32.600 -0.468 0.000 1.388 147 M HN 0.318 nan 8.290 nan 0.000 0.419 148 E N -1.486 118.650 120.200 -0.108 0.000 2.499 148 E HA 0.110 4.459 4.350 -0.002 0.000 0.199 148 E C 0.696 177.254 176.600 -0.071 0.000 1.016 148 E CA 0.105 56.476 56.400 -0.048 0.000 0.933 148 E CB 0.249 29.924 29.700 -0.042 0.000 1.050 148 E HN 0.144 nan 8.360 nan 0.000 0.462 149 T N -0.529 113.956 114.554 -0.114 0.000 2.989 149 T HA 0.206 4.555 4.350 -0.002 0.000 0.250 149 T C -0.126 174.396 174.700 -0.298 0.000 0.981 149 T CA 0.006 62.001 62.100 -0.176 0.000 0.980 149 T CB 1.128 69.904 68.868 -0.152 0.000 1.133 149 T HN 0.027 nan 8.240 nan 0.000 0.489 150 V N 3.660 123.464 119.914 -0.183 0.000 2.841 150 V HA 0.479 4.598 4.120 -0.002 0.000 0.310 150 V C -2.535 173.596 176.094 0.062 0.000 1.090 150 V CA -2.288 59.926 62.300 -0.144 0.000 0.930 150 V CB 2.688 34.427 31.823 -0.141 0.000 1.014 150 V HN 0.076 nan 8.190 nan 0.000 0.425 151 P HA 0.271 nan 4.420 nan 0.000 0.271 151 P C -1.425 176.040 177.300 0.276 0.000 1.216 151 P CA 0.427 63.648 63.100 0.202 0.000 0.776 151 P CB 0.478 32.289 31.700 0.184 0.000 0.881 152 H N 0.264 119.364 119.070 0.050 0.000 3.017 152 H HA 0.791 5.349 4.556 0.003 0.000 0.346 152 H C -1.918 173.434 175.328 0.039 0.000 1.286 152 H CA -1.231 54.847 56.048 0.049 0.000 1.120 152 H CB 1.247 31.027 29.762 0.030 0.000 1.860 152 H HN 0.569 nan 8.280 nan 0.000 0.542 153 A N 0.883 123.715 122.820 0.020 0.000 2.515 153 A HA 0.714 5.033 4.320 -0.002 0.000 0.296 153 A C -1.264 176.346 177.584 0.043 0.000 1.094 153 A CA -0.536 51.478 52.037 -0.038 0.000 0.718 153 A CB 1.992 20.984 19.000 -0.012 0.000 1.307 153 A HN 0.462 nan 8.150 nan 0.000 0.408 154 V N 0.289 120.218 119.914 0.026 0.000 2.888 154 V HA 0.722 4.841 4.120 -0.002 0.000 0.309 154 V C -0.563 175.546 176.094 0.025 0.000 1.114 154 V CA -0.470 61.858 62.300 0.047 0.000 0.940 154 V CB 2.431 34.307 31.823 0.087 0.000 1.021 154 V HN 0.972 nan 8.190 nan 0.000 0.426 155 T N 2.777 117.341 114.554 0.017 0.000 2.879 155 T HA 0.602 4.951 4.350 -0.002 0.000 0.290 155 T C -0.811 173.896 174.700 0.012 0.000 0.993 155 T CA -0.430 61.679 62.100 0.016 0.000 0.975 155 T CB 1.715 70.597 68.868 0.024 0.000 0.981 155 T HN 0.375 nan 8.240 nan 0.000 0.439 156 V N 4.428 124.345 119.914 0.006 0.000 2.384 156 V HA 0.429 4.548 4.120 -0.002 0.000 0.287 156 V C -0.084 175.988 176.094 -0.038 0.000 1.020 156 V CA -0.872 61.426 62.300 -0.004 0.000 0.850 156 V CB 1.762 33.581 31.823 -0.007 0.000 0.987 156 V HN 0.746 nan 8.190 nan 0.000 0.436 157 L N 4.965 126.160 121.223 -0.046 0.000 2.315 157 L HA 0.397 4.736 4.340 -0.002 0.000 0.278 157 L C -0.005 176.798 176.870 -0.112 0.000 1.088 157 L CA -0.369 54.399 54.840 -0.120 0.000 0.899 157 L CB 0.372 42.376 42.059 -0.091 0.000 1.277 157 L HN 0.661 nan 8.230 nan 0.000 0.431 158 D N 2.614 122.935 120.400 -0.131 0.000 2.378 158 D HA -0.061 4.578 4.640 -0.002 0.000 0.238 158 D C 1.036 177.266 176.300 -0.117 0.000 1.180 158 D CA -0.024 53.905 54.000 -0.119 0.000 0.895 158 D CB 0.881 41.615 40.800 -0.110 0.000 1.192 158 D HN 0.487 nan 8.370 nan 0.000 0.438 159 N N 1.185 119.815 118.700 -0.117 0.000 2.069 159 N HA -0.111 4.628 4.740 -0.002 0.000 0.191 159 N C -1.102 174.381 175.510 -0.045 0.000 1.031 159 N CA 1.225 54.215 53.050 -0.100 0.000 0.852 159 N CB -0.880 37.520 38.487 -0.145 0.000 1.018 159 N HN 0.448 nan 8.380 nan 0.000 0.423 160 P HA -0.168 nan 4.420 nan 0.000 0.215 160 P C 1.512 178.756 177.300 -0.094 0.000 1.153 160 P CA 1.506 64.571 63.100 -0.059 0.000 0.853 160 P CB -0.019 31.646 31.700 -0.058 0.000 0.788 161 Q N -1.195 118.500 119.800 -0.174 0.000 2.123 161 Q HA -0.184 4.155 4.340 -0.002 0.000 0.199 161 Q C 2.347 178.022 176.000 -0.542 0.000 0.966 161 Q CA 0.880 56.465 55.803 -0.363 0.000 0.845 161 Q CB -0.522 27.940 28.738 -0.460 0.000 0.907 161 Q HN 0.144 nan 8.270 nan 0.000 0.439 162 Y N 1.431 121.458 120.300 -0.455 0.000 2.114 162 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 162 Y C 1.901 177.703 175.900 -0.164 0.000 1.143 162 Y CA 2.105 60.003 58.100 -0.338 0.000 1.135 162 Y CB -0.256 38.084 38.460 -0.199 0.000 0.980 162 Y HN 0.211 nan 8.280 nan 0.000 0.499 163 N N 0.580 119.349 118.700 0.115 0.000 2.205 163 N HA -0.219 4.520 4.740 -0.002 0.000 0.186 163 N C 1.991 177.490 175.510 -0.017 0.000 1.015 163 N CA 1.500 54.596 53.050 0.077 0.000 0.862 163 N CB -0.488 38.060 38.487 0.101 0.000 0.986 163 N HN 0.457 nan 8.380 nan 0.000 0.429 164 R N -0.126 120.350 120.500 -0.040 0.000 2.073 164 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 164 R C 1.770 178.152 176.300 0.137 0.000 1.134 164 R CA 1.318 57.434 56.100 0.027 0.000 0.952 164 R CB -0.130 30.181 30.300 0.019 0.000 0.850 164 R HN 0.195 nan 8.270 nan 0.000 0.433 165 W N 1.027 122.240 121.300 -0.144 0.000 2.409 165 W HA -0.068 4.590 4.660 -0.002 0.000 0.299 165 W C 2.336 178.712 176.519 -0.238 0.000 1.203 165 W CA 0.311 57.547 57.345 -0.181 0.000 1.298 165 W CB -1.089 28.243 29.460 -0.213 0.000 1.127 165 W HN 0.250 nan 8.180 nan 0.000 0.528 166 Q N 1.503 121.231 119.800 -0.119 0.000 2.084 166 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 166 Q C 2.049 177.963 176.000 -0.144 0.000 0.978 166 Q CA 2.038 57.678 55.803 -0.270 0.000 0.844 166 Q CB -0.299 28.121 28.738 -0.531 0.000 0.898 166 Q HN 0.495 nan 8.270 nan 0.000 0.426 167 R N -0.833 119.628 120.500 -0.065 0.000 2.323 167 R HA 0.134 4.473 4.340 -0.002 0.000 0.198 167 R C 1.154 177.449 176.300 -0.008 0.000 0.988 167 R CA 0.886 56.974 56.100 -0.020 0.000 1.041 167 R CB 0.075 30.382 30.300 0.012 0.000 0.926 167 R HN -0.080 nan 8.270 nan 0.000 0.476 168 S N 0.003 115.698 115.700 -0.008 0.000 2.572 168 S HA 0.267 4.736 4.470 -0.002 0.000 0.228 168 S C 1.021 175.600 174.600 -0.034 0.000 0.963 168 S CA 0.136 58.331 58.200 -0.008 0.000 0.939 168 S CB 1.192 64.398 63.200 0.010 0.000 0.804 168 S HN 0.729 nan 8.310 nan 0.000 0.480 169 G N 1.705 110.479 108.800 -0.043 0.000 2.195 169 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.246 169 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.246 169 G C 0.082 174.941 174.900 -0.069 0.000 0.984 169 G CA -0.274 44.799 45.100 -0.046 0.000 0.633 169 G HN 0.459 nan 8.290 nan 0.000 0.525 170 M N 3.298 122.840 119.600 -0.096 0.000 2.193 170 M HA 0.306 4.785 4.480 -0.002 0.000 0.342 170 M C -1.771 174.447 176.300 -0.135 0.000 1.413 170 M CA -1.466 53.753 55.300 -0.136 0.000 1.191 170 M CB 0.930 33.419 32.600 -0.184 0.000 1.633 170 M HN 0.084 nan 8.290 nan 0.000 0.458 171 P HA 0.075 nan 4.420 nan 0.000 0.276 171 P C -0.264 176.992 177.300 -0.072 0.000 1.252 171 P CA -0.235 62.815 63.100 -0.084 0.000 0.802 171 P CB 0.783 32.469 31.700 -0.024 0.000 1.035 172 Q N -0.108 119.704 119.800 0.020 0.000 2.152 172 Q HA -0.152 4.187 4.340 -0.002 0.000 0.206 172 Q C 1.960 177.984 176.000 0.040 0.000 0.985 172 Q CA 2.675 58.530 55.803 0.086 0.000 0.863 172 Q CB -0.769 28.090 28.738 0.202 0.000 0.904 172 Q HN 0.668 nan 8.270 nan 0.000 0.422 173 T N -0.798 113.776 114.554 0.034 0.000 2.720 173 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 173 T C 1.748 176.359 174.700 -0.148 0.000 1.037 173 T CA 1.501 63.647 62.100 0.076 0.000 1.144 173 T CB -0.184 68.788 68.868 0.174 0.000 0.864 173 T HN 0.186 nan 8.240 nan 0.000 0.444 174 K N 0.359 120.451 120.400 -0.514 0.000 2.217 174 K HA 0.157 4.476 4.320 -0.002 0.000 0.202 174 K C 2.456 178.870 176.600 -0.309 0.000 1.051 174 K CA 0.583 56.368 56.287 -0.838 0.000 0.952 174 K CB -0.241 31.684 32.500 -0.958 0.000 0.736 174 K HN 0.369 nan 8.250 nan 0.000 0.453 175 M N 0.482 120.014 119.600 -0.113 0.000 2.099 175 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 175 M C 1.859 178.229 176.300 0.116 0.000 1.067 175 M CA 1.773 57.135 55.300 0.103 0.000 1.124 175 M CB -0.076 32.644 32.600 0.200 0.000 1.353 175 M HN 0.038 nan 8.290 nan 0.000 0.410 176 K N 0.309 120.732 120.400 0.038 0.000 2.097 176 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 176 K C 2.073 178.785 176.600 0.187 0.000 1.050 176 K CA 1.373 57.638 56.287 -0.036 0.000 0.938 176 K CB -0.312 31.899 32.500 -0.482 0.000 0.718 176 K HN 0.274 nan 8.250 nan 0.000 0.442 177 A N 1.557 124.553 122.820 0.294 0.000 1.877 177 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 177 A C 2.152 179.830 177.584 0.156 0.000 1.186 177 A CA 1.320 53.582 52.037 0.376 0.000 0.620 177 A CB -0.686 18.396 19.000 0.137 0.000 0.822 177 A HN 0.148 nan 8.150 nan 0.000 0.443 178 L N -0.666 120.589 121.223 0.052 0.000 2.027 178 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 178 L C 2.587 179.537 176.870 0.133 0.000 1.074 178 L CA 1.084 55.941 54.840 0.029 0.000 0.745 178 L CB -0.615 41.401 42.059 -0.072 0.000 0.898 178 L HN 0.366 nan 8.230 nan 0.000 0.433 179 L N -1.142 120.191 121.223 0.182 0.000 2.046 179 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 179 L C 2.556 179.502 176.870 0.126 0.000 1.077 179 L CA 1.333 56.263 54.840 0.150 0.000 0.747 179 L CB -0.743 41.379 42.059 0.105 0.000 0.896 179 L HN 0.290 nan 8.230 nan 0.000 0.432 180 H N -0.727 118.437 119.070 0.156 0.000 2.357 180 H HA -0.136 4.418 4.556 -0.003 0.000 0.301 180 H C 2.265 177.718 175.328 0.209 0.000 1.082 180 H CA 1.756 57.927 56.048 0.205 0.000 1.342 180 H CB 0.001 29.972 29.762 0.347 0.000 1.389 180 H HN 0.277 nan 8.280 nan 0.000 0.511 181 N N 0.932 119.837 118.700 0.342 0.000 2.166 181 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 181 N C 1.604 177.198 175.510 0.140 0.000 1.019 181 N CA 0.975 54.156 53.050 0.217 0.000 0.856 181 N CB 0.103 38.637 38.487 0.079 0.000 0.993 181 N HN 0.325 nan 8.380 nan 0.000 0.426 182 R N -0.407 120.163 120.500 0.116 0.000 2.148 182 R HA 0.026 4.365 4.340 -0.002 0.000 0.223 182 R C 2.055 178.398 176.300 0.073 0.000 1.088 182 R CA 1.316 57.467 56.100 0.085 0.000 0.985 182 R CB -0.112 30.240 30.300 0.087 0.000 0.880 182 R HN 0.236 nan 8.270 nan 0.000 0.451 183 T N 1.295 115.893 114.554 0.074 0.000 2.851 183 T HA 0.013 4.362 4.350 -0.002 0.000 0.262 183 T C 1.831 176.568 174.700 0.062 0.000 1.043 183 T CA 0.745 62.873 62.100 0.048 0.000 1.140 183 T CB -0.015 68.859 68.868 0.010 0.000 0.872 183 T HN 0.098 nan 8.240 nan 0.000 0.446 184 L N 0.777 122.058 121.223 0.098 0.000 2.046 184 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 184 L C 2.667 179.578 176.870 0.069 0.000 1.077 184 L CA 0.910 55.809 54.840 0.100 0.000 0.747 184 L CB -0.793 41.353 42.059 0.146 0.000 0.896 184 L HN 0.136 nan 8.230 nan 0.000 0.432 185 V N 0.176 120.132 119.914 0.070 0.000 2.255 185 V HA -0.331 3.788 4.120 -0.002 0.000 0.247 185 V C 2.538 178.649 176.094 0.028 0.000 1.051 185 V CA 1.897 64.226 62.300 0.049 0.000 1.018 185 V CB -0.533 31.319 31.823 0.049 0.000 0.641 185 V HN 0.440 nan 8.190 nan 0.000 0.445 186 K N -0.586 119.830 120.400 0.027 0.000 2.044 186 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 186 K C 2.096 178.695 176.600 -0.002 0.000 1.049 186 K CA 1.655 57.948 56.287 0.010 0.000 0.927 186 K CB -0.463 32.041 32.500 0.006 0.000 0.713 186 K HN 0.248 nan 8.250 nan 0.000 0.443 187 L N 1.012 122.239 121.223 0.005 0.000 2.056 187 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 187 L C 2.083 178.932 176.870 -0.036 0.000 1.078 187 L CA 1.378 56.215 54.840 -0.004 0.000 0.749 187 L CB -0.309 41.766 42.059 0.026 0.000 0.901 187 L HN -0.081 nan 8.230 nan 0.000 0.433 188 V N -0.098 119.798 119.914 -0.029 0.000 2.343 188 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 188 V C 2.250 178.315 176.094 -0.050 0.000 1.051 188 V CA 1.989 64.257 62.300 -0.054 0.000 1.036 188 V CB -0.698 31.113 31.823 -0.020 0.000 0.654 188 V HN 0.452 nan 8.190 nan 0.000 0.451 189 D N 0.422 120.807 120.400 -0.025 0.000 2.097 189 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 189 D C 2.252 178.537 176.300 -0.024 0.000 0.984 189 D CA 1.613 55.601 54.000 -0.019 0.000 0.826 189 D CB -0.427 40.368 40.800 -0.007 0.000 0.973 189 D HN 0.430 nan 8.370 nan 0.000 0.460 190 A N 1.488 124.293 122.820 -0.025 0.000 1.908 190 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 190 A C 2.285 179.855 177.584 -0.022 0.000 1.181 190 A CA 1.489 53.513 52.037 -0.022 0.000 0.627 190 A CB -0.907 18.078 19.000 -0.025 0.000 0.818 190 A HN 0.450 nan 8.150 nan 0.000 0.445 191 I N -3.051 117.488 120.570 -0.050 0.000 3.564 191 I HA 0.391 4.560 4.170 -0.002 0.000 0.294 191 I C 1.088 177.167 176.117 -0.062 0.000 1.289 191 I CA 0.058 61.319 61.300 -0.065 0.000 1.325 191 I CB -0.472 37.403 38.000 -0.208 0.000 1.039 191 I HN 0.196 nan 8.210 nan 0.000 0.474 192 A N 2.423 125.212 122.820 -0.051 0.000 2.466 192 A HA 0.302 4.621 4.320 -0.002 0.000 0.238 192 A C -0.988 176.589 177.584 -0.011 0.000 1.074 192 A CA -0.725 51.291 52.037 -0.034 0.000 0.774 192 A CB -0.517 18.468 19.000 -0.026 0.000 1.015 192 A HN 0.245 nan 8.150 nan 0.000 0.498 193 P HA 0.043 nan 4.420 nan 0.000 0.225 193 P C 0.520 177.813 177.300 -0.011 0.000 1.148 193 P CA 1.195 64.292 63.100 -0.005 0.000 0.779 193 P CB -0.094 31.610 31.700 0.006 0.000 0.780 194 A N 0.625 123.439 122.820 -0.010 0.000 2.561 194 A HA 0.034 4.353 4.320 -0.002 0.000 0.234 194 A C 0.270 177.808 177.584 -0.077 0.000 1.055 194 A CA 0.518 52.547 52.037 -0.014 0.000 0.756 194 A CB -0.179 18.833 19.000 0.021 0.000 0.986 194 A HN 0.140 nan 8.150 nan 0.000 0.505 195 E N 1.876 122.042 120.200 -0.056 0.000 2.248 195 E HA 0.434 4.783 4.350 -0.002 0.000 0.267 195 E C -2.604 173.956 176.600 -0.065 0.000 0.877 195 E CA -1.866 54.486 56.400 -0.080 0.000 0.759 195 E CB 2.041 31.726 29.700 -0.026 0.000 1.182 195 E HN 0.615 nan 8.360 nan 0.000 0.418 196 P HA 0.113 nan 4.420 nan 0.000 0.280 196 P C -0.299 177.050 177.300 0.083 0.000 1.244 196 P CA -0.038 63.075 63.100 0.021 0.000 0.784 196 P CB 1.130 32.807 31.700 -0.039 0.000 0.913 197 E N 0.960 121.238 120.200 0.130 0.000 2.409 197 E HA 0.127 4.476 4.350 -0.002 0.000 0.198 197 E C 0.561 177.228 176.600 0.112 0.000 1.024 197 E CA 0.497 56.959 56.400 0.104 0.000 0.861 197 E CB 0.141 29.901 29.700 0.100 0.000 0.788 197 E HN 0.606 nan 8.360 nan 0.000 0.521 198 A N 0.472 123.359 122.820 0.111 0.000 2.608 198 A HA 0.604 4.923 4.320 -0.002 0.000 0.292 198 A C -1.565 176.092 177.584 0.122 0.000 1.066 198 A CA -0.710 51.416 52.037 0.148 0.000 0.676 198 A CB 1.207 20.241 19.000 0.057 0.000 1.277 198 A HN 0.077 nan 8.150 nan 0.000 0.413 199 I N 1.776 122.463 120.570 0.195 0.000 2.503 199 I HA 0.335 4.504 4.170 -0.002 0.000 0.282 199 I C -1.176 175.039 176.117 0.164 0.000 1.059 199 I CA -0.081 61.301 61.300 0.136 0.000 1.081 199 I CB 1.393 39.465 38.000 0.120 0.000 1.210 199 I HN 0.483 nan 8.210 nan 0.000 0.450 200 I N 6.718 127.346 120.570 0.097 0.000 2.336 200 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 200 I C -0.218 175.944 176.117 0.075 0.000 0.991 200 I CA -0.425 60.928 61.300 0.089 0.000 1.227 200 I CB 1.515 39.538 38.000 0.039 0.000 1.366 200 I HN 0.353 nan 8.210 nan 0.000 0.466 201 I N 4.663 125.251 120.570 0.031 0.000 2.378 201 I HA 0.174 4.343 4.170 -0.002 0.000 0.291 201 I C -0.316 175.793 176.117 -0.015 0.000 0.992 201 I CA -0.647 60.647 61.300 -0.009 0.000 1.154 201 I CB 1.733 39.600 38.000 -0.222 0.000 1.315 201 I HN 0.530 nan 8.210 nan 0.000 0.448 202 D N 6.586 127.030 120.400 0.074 0.000 2.349 202 D HA -0.043 4.596 4.640 -0.002 0.000 0.266 202 D C 0.359 176.698 176.300 0.065 0.000 1.293 202 D CA 0.132 54.182 54.000 0.084 0.000 0.926 202 D CB 0.493 41.378 40.800 0.140 0.000 1.090 202 D HN 0.450 nan 8.370 nan 0.000 0.502 203 E N 3.081 123.259 120.200 -0.037 0.000 2.608 203 E HA -0.111 4.238 4.350 -0.002 0.000 0.259 203 E C -0.071 176.525 176.600 -0.006 0.000 0.951 203 E CA 0.351 56.663 56.400 -0.146 0.000 0.945 203 E CB 0.210 29.840 29.700 -0.117 0.000 0.916 203 E HN 0.635 nan 8.360 nan 0.000 0.477 204 F N 3.450 123.358 119.950 -0.070 0.000 2.915 204 F HA 0.283 4.808 4.527 -0.003 0.000 0.347 204 F C -1.076 174.737 175.800 0.023 0.000 1.104 204 F CA -0.818 57.174 58.000 -0.013 0.000 1.126 204 F CB 0.264 39.261 39.000 -0.005 0.000 1.145 204 F HN 0.242 nan 8.300 nan 0.000 0.541 205 L N -1.646 119.395 121.223 -0.304 0.000 2.866 205 L HA 0.495 4.834 4.340 -0.002 0.000 0.262 205 L C -0.898 175.852 176.870 -0.199 0.000 0.986 205 L CA -2.076 52.680 54.840 -0.139 0.000 0.925 205 L CB 0.915 42.985 42.059 0.020 0.000 1.484 205 L HN -0.047 nan 8.230 nan 0.000 0.414 206 K N 1.073 121.426 120.400 -0.077 0.000 2.550 206 K HA 0.081 4.400 4.320 -0.002 0.000 0.280 206 K C 1.115 177.687 176.600 -0.045 0.000 0.987 206 K CA 0.495 56.748 56.287 -0.056 0.000 1.048 206 K CB 0.504 32.991 32.500 -0.021 0.000 0.879 206 K HN 0.675 nan 8.250 nan 0.000 0.491 207 R N 2.260 122.748 120.500 -0.019 0.000 2.117 207 R HA -0.261 4.078 4.340 -0.002 0.000 0.243 207 R C 1.462 177.885 176.300 0.206 0.000 1.143 207 R CA 2.234 58.389 56.100 0.092 0.000 0.968 207 R CB -0.126 30.247 30.300 0.122 0.000 0.863 207 R HN 0.811 nan 8.270 nan 0.000 0.444 208 D N -0.221 120.237 120.400 0.097 0.000 2.106 208 D HA -0.141 4.498 4.640 -0.002 0.000 0.191 208 D C 1.622 177.941 176.300 0.030 0.000 0.997 208 D CA 2.171 56.211 54.000 0.066 0.000 0.834 208 D CB -0.177 40.626 40.800 0.005 0.000 0.956 208 D HN 0.172 nan 8.370 nan 0.000 0.448 209 S N -1.104 114.578 115.700 -0.030 0.000 2.345 209 S HA -0.153 4.316 4.470 -0.002 0.000 0.220 209 S C 1.711 176.244 174.600 -0.112 0.000 1.031 209 S CA 0.986 59.085 58.200 -0.168 0.000 0.996 209 S CB -0.785 62.343 63.200 -0.120 0.000 0.882 209 S HN 0.428 nan 8.310 nan 0.000 0.445 210 Y N 1.907 122.148 120.300 -0.099 0.000 2.002 210 Y HA -0.316 4.234 4.550 -0.001 0.000 0.268 210 Y C 1.823 177.636 175.900 -0.144 0.000 1.177 210 Y CA 1.726 59.741 58.100 -0.142 0.000 1.111 210 Y CB -0.877 37.325 38.460 -0.430 0.000 0.952 210 Y HN 0.249 nan 8.280 nan 0.000 0.491 211 F N -0.506 119.410 119.950 -0.057 0.000 2.407 211 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 211 F C 2.531 178.254 175.800 -0.128 0.000 1.097 211 F CA 1.112 59.031 58.000 -0.135 0.000 1.422 211 F CB -0.357 38.638 39.000 -0.008 0.000 1.067 211 F HN -0.026 nan 8.300 nan 0.000 0.539 212 R N -0.503 119.997 120.500 -0.000 0.000 2.235 212 R HA -0.087 4.252 4.340 -0.002 0.000 0.213 212 R C 1.411 177.635 176.300 -0.126 0.000 1.059 212 R CA 1.077 57.118 56.100 -0.098 0.000 0.997 212 R CB -0.555 29.626 30.300 -0.199 0.000 0.884 212 R HN 0.354 nan 8.270 nan 0.000 0.462 213 Y N -0.576 119.668 120.300 -0.093 0.000 2.517 213 Y HA 0.082 4.631 4.550 -0.002 0.000 0.281 213 Y C 1.540 177.347 175.900 -0.155 0.000 1.125 213 Y CA 0.096 58.125 58.100 -0.119 0.000 1.283 213 Y CB 0.457 38.844 38.460 -0.121 0.000 1.042 213 Y HN -0.098 nan 8.280 nan 0.000 0.547 214 L N -0.940 120.263 121.223 -0.033 0.000 2.685 214 L HA 0.059 4.398 4.340 -0.002 0.000 0.233 214 L C 1.728 178.588 176.870 -0.018 0.000 1.173 214 L CA -0.076 54.722 54.840 -0.070 0.000 0.961 214 L CB -0.176 41.796 42.059 -0.145 0.000 1.217 214 L HN 0.095 nan 8.230 nan 0.000 0.478 215 S N 0.421 116.120 115.700 -0.003 0.000 2.374 215 S HA -0.222 4.247 4.470 -0.002 0.000 0.227 215 S C 1.282 175.875 174.600 -0.012 0.000 1.037 215 S CA 1.862 60.060 58.200 -0.003 0.000 1.024 215 S CB -0.121 63.075 63.200 -0.007 0.000 0.861 215 S HN 0.500 nan 8.310 nan 0.000 0.456 216 D N 0.620 121.005 120.400 -0.025 0.000 2.323 216 D HA 0.068 4.707 4.640 -0.002 0.000 0.209 216 D C 0.517 176.797 176.300 -0.033 0.000 0.973 216 D CA 0.325 54.305 54.000 -0.034 0.000 0.874 216 D CB 0.032 40.799 40.800 -0.054 0.000 0.930 216 D HN 0.229 nan 8.370 nan 0.000 0.521 217 E N 0.715 120.896 120.200 -0.032 0.000 2.442 217 E HA -0.064 4.285 4.350 -0.002 0.000 0.262 217 E C 0.662 177.259 176.600 -0.006 0.000 1.004 217 E CA 0.268 56.654 56.400 -0.022 0.000 0.928 217 E CB 0.916 30.605 29.700 -0.019 0.000 0.937 217 E HN 0.420 nan 8.360 nan 0.000 0.446 218 D N 2.123 122.522 120.400 -0.002 0.000 2.234 218 D HA -0.095 4.544 4.640 -0.002 0.000 0.205 218 D C 0.092 176.399 176.300 0.013 0.000 0.962 218 D CA 0.807 54.809 54.000 0.004 0.000 0.855 218 D CB 0.364 41.166 40.800 0.003 0.000 0.951 218 D HN 0.069 nan 8.370 nan 0.000 0.500 219 R N 0.143 120.654 120.500 0.019 0.000 2.502 219 R HA 0.569 4.908 4.340 -0.002 0.000 0.300 219 R C -1.154 175.173 176.300 0.046 0.000 0.984 219 R CA -0.639 55.480 56.100 0.031 0.000 0.882 219 R CB 2.056 32.374 30.300 0.031 0.000 1.180 219 R HN 0.127 nan 8.270 nan 0.000 0.444 220 I N 4.120 124.729 120.570 0.065 0.000 2.509 220 I HA 0.433 4.602 4.170 -0.002 0.000 0.293 220 I C -0.221 175.981 176.117 0.142 0.000 1.020 220 I CA -0.844 60.520 61.300 0.107 0.000 1.088 220 I CB 2.394 40.472 38.000 0.131 0.000 1.267 220 I HN 0.430 nan 8.210 nan 0.000 0.430 221 I N 6.155 126.842 120.570 0.195 0.000 2.328 221 I HA 0.317 4.486 4.170 -0.002 0.000 0.287 221 I C 0.756 177.083 176.117 0.349 0.000 1.012 221 I CA -0.128 61.295 61.300 0.205 0.000 1.195 221 I CB 0.884 38.985 38.000 0.168 0.000 1.350 221 I HN 0.718 nan 8.210 nan 0.000 0.464 222 R N 3.016 123.672 120.500 0.260 0.000 2.556 222 R HA 0.192 4.531 4.340 -0.002 0.000 0.276 222 R C -0.520 175.814 176.300 0.056 0.000 0.931 222 R CA -0.435 55.809 56.100 0.241 0.000 1.061 222 R CB 0.038 30.306 30.300 -0.054 0.000 1.432 222 R HN 0.407 nan 8.270 nan 0.000 0.547 223 E N 2.765 122.991 120.200 0.043 0.000 2.292 223 E HA 0.173 4.522 4.350 -0.002 0.000 0.265 223 E C -0.533 176.072 176.600 0.009 0.000 1.093 223 E CA -0.331 56.072 56.400 0.004 0.000 0.922 223 E CB 0.475 30.181 29.700 0.010 0.000 1.001 223 E HN 0.190 nan 8.360 nan 0.000 0.444 224 R N 0.394 120.871 120.500 -0.039 0.000 3.776 224 R HA -0.143 4.196 4.340 -0.002 0.000 0.312 224 R C -0.849 175.405 176.300 -0.078 0.000 1.181 224 R CA 0.456 56.520 56.100 -0.060 0.000 0.836 224 R CB -1.971 28.353 30.300 0.040 0.000 1.324 224 R HN 0.420 nan 8.270 nan 0.000 0.501 225 V N 2.020 121.891 119.914 -0.072 0.000 2.498 225 V HA 0.181 4.300 4.120 -0.002 0.000 0.279 225 V C 0.684 176.695 176.094 -0.139 0.000 1.048 225 V CA -0.061 62.250 62.300 0.018 0.000 0.967 225 V CB 1.209 33.157 31.823 0.208 0.000 0.988 225 V HN 0.168 nan 8.190 nan 0.000 0.473 226 H N 2.994 122.087 119.070 0.038 0.000 2.539 226 H HA 0.310 4.866 4.556 -0.000 0.000 0.332 226 H C -0.927 174.378 175.328 -0.038 0.000 1.031 226 H CA -0.520 55.536 56.048 0.012 0.000 1.206 226 H CB 1.622 31.393 29.762 0.015 0.000 1.446 226 H HN 0.553 nan 8.280 nan 0.000 0.496 227 C N 6.293 125.611 119.300 0.029 0.000 2.225 227 C HA 0.407 4.866 4.460 -0.002 0.000 0.328 227 C C 0.383 175.357 174.990 -0.027 0.000 1.187 227 C CA -0.502 58.466 59.018 -0.083 0.000 1.665 227 C CB -1.410 26.233 27.740 -0.161 0.000 2.253 227 C HN 0.519 nan 8.230 nan 0.000 0.497 228 L N 6.754 127.968 121.223 -0.015 0.000 2.354 228 L HA 0.586 4.925 4.340 -0.002 0.000 0.269 228 L C -2.217 174.654 176.870 0.001 0.000 1.005 228 L CA -1.772 53.072 54.840 0.007 0.000 0.819 228 L CB 2.498 44.577 42.059 0.032 0.000 1.311 228 L HN 0.331 nan 8.230 nan 0.000 0.423 229 P HA 0.135 nan 4.420 nan 0.000 0.285 229 P C -1.001 176.316 177.300 0.028 0.000 1.259 229 P CA -0.327 62.782 63.100 0.015 0.000 0.794 229 P CB 0.991 32.698 31.700 0.011 0.000 0.940 230 K N 1.497 121.919 120.400 0.037 0.000 3.150 230 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 230 K C 1.129 177.756 176.600 0.045 0.000 1.028 230 K CA 0.385 56.697 56.287 0.041 0.000 0.753 230 K CB -1.971 30.550 32.500 0.034 0.000 1.288 230 K HN 0.570 nan 8.250 nan 0.000 0.473 231 A N 1.536 124.388 122.820 0.052 0.000 2.024 231 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 231 A C 2.128 179.754 177.584 0.070 0.000 1.164 231 A CA 1.768 53.842 52.037 0.061 0.000 0.643 231 A CB -0.281 18.760 19.000 0.068 0.000 0.806 231 A HN 0.680 nan 8.150 nan 0.000 0.451 232 E N 1.076 121.315 120.200 0.065 0.000 2.209 232 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 232 E C 1.696 178.325 176.600 0.048 0.000 0.993 232 E CA 1.796 58.233 56.400 0.061 0.000 0.819 232 E CB -0.819 28.912 29.700 0.051 0.000 0.745 232 E HN 0.690 nan 8.360 nan 0.000 0.477 233 S N -0.176 115.549 115.700 0.041 0.000 2.524 233 S HA 0.115 4.584 4.470 -0.002 0.000 0.216 233 S C 1.941 176.557 174.600 0.027 0.000 0.987 233 S CA 0.285 58.502 58.200 0.029 0.000 0.909 233 S CB 0.287 63.505 63.200 0.028 0.000 0.781 233 S HN 0.116 nan 8.310 nan 0.000 0.521 234 V N 0.833 120.773 119.914 0.045 0.000 2.500 234 V HA 0.189 4.308 4.120 -0.002 0.000 0.243 234 V C 0.971 177.108 176.094 0.072 0.000 1.039 234 V CA 0.984 63.313 62.300 0.049 0.000 1.053 234 V CB -0.373 31.482 31.823 0.054 0.000 0.695 234 V HN 0.665 nan 8.190 nan 0.000 0.463 235 H N -1.855 117.214 119.070 -0.001 0.000 2.996 235 H HA 0.300 4.856 4.556 0.001 0.000 0.368 235 H C 0.262 175.594 175.328 0.007 0.000 1.185 235 H CA -0.282 55.764 56.048 -0.003 0.000 1.160 235 H CB 2.643 32.404 29.762 -0.002 0.000 1.820 235 H HN -0.184 nan 8.280 nan 0.000 0.547 236 V N 3.369 123.245 119.914 -0.064 0.000 2.594 236 V HA -0.223 3.896 4.120 -0.002 0.000 0.253 236 V C 2.194 178.398 176.094 0.183 0.000 1.069 236 V CA 2.521 64.846 62.300 0.041 0.000 1.082 236 V CB -0.466 31.315 31.823 -0.070 0.000 0.680 236 V HN 0.822 nan 8.190 nan 0.000 0.469 237 S N -1.005 114.943 115.700 0.414 0.000 2.399 237 S HA -0.139 4.330 4.470 -0.002 0.000 0.231 237 S C 1.828 176.507 174.600 0.132 0.000 1.022 237 S CA 1.615 59.936 58.200 0.203 0.000 0.983 237 S CB -0.310 62.943 63.200 0.087 0.000 0.803 237 S HN 0.376 nan 8.310 nan 0.000 0.480 238 V N 2.284 122.283 119.914 0.142 0.000 2.379 238 V HA 0.017 4.136 4.120 -0.002 0.000 0.245 238 V C 3.133 179.280 176.094 0.089 0.000 1.044 238 V CA 1.429 63.795 62.300 0.110 0.000 1.036 238 V CB -1.437 30.451 31.823 0.109 0.000 0.664 238 V HN 0.647 nan 8.190 nan 0.000 0.453 239 A N 0.108 122.976 122.820 0.079 0.000 1.972 239 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 239 A C 2.390 179.999 177.584 0.041 0.000 1.169 239 A CA 1.933 54.002 52.037 0.053 0.000 0.635 239 A CB -0.619 18.405 19.000 0.040 0.000 0.810 239 A HN 0.544 nan 8.150 nan 0.000 0.446 240 A N -0.096 122.751 122.820 0.044 0.000 1.898 240 A HA 0.218 4.537 4.320 -0.002 0.000 0.216 240 A C 2.507 180.104 177.584 0.022 0.000 1.181 240 A CA 1.891 53.939 52.037 0.019 0.000 0.620 240 A CB -1.008 18.004 19.000 0.020 0.000 0.819 240 A HN 0.991 nan 8.150 nan 0.000 0.442 241 A N -0.628 122.223 122.820 0.051 0.000 1.877 241 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 241 A C 2.493 180.108 177.584 0.051 0.000 1.186 241 A CA 2.273 54.346 52.037 0.060 0.000 0.620 241 A CB -1.115 17.934 19.000 0.082 0.000 0.822 241 A HN 0.602 nan 8.150 nan 0.000 0.443 242 S N -0.309 115.423 115.700 0.054 0.000 2.365 242 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 242 S C 1.925 176.551 174.600 0.043 0.000 1.039 242 S CA 1.727 59.955 58.200 0.046 0.000 1.033 242 S CB -0.556 62.672 63.200 0.047 0.000 0.887 242 S HN 0.478 nan 8.310 nan 0.000 0.447 243 I N 0.950 121.543 120.570 0.038 0.000 2.179 243 I HA -0.165 4.004 4.170 -0.002 0.000 0.242 243 I C 2.238 178.394 176.117 0.065 0.000 1.088 243 I CA 1.323 62.648 61.300 0.042 0.000 1.357 243 I CB -0.366 37.642 38.000 0.014 0.000 1.051 243 I HN 0.346 nan 8.210 nan 0.000 0.409 244 I N 0.722 121.312 120.570 0.034 0.000 2.226 244 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 244 I C 2.788 178.986 176.117 0.135 0.000 1.100 244 I CA 1.352 62.680 61.300 0.047 0.000 1.374 244 I CB -0.453 37.538 38.000 -0.015 0.000 1.057 244 I HN 0.195 nan 8.210 nan 0.000 0.413 245 A N 0.753 123.633 122.820 0.099 0.000 1.902 245 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 245 A C 2.390 180.052 177.584 0.131 0.000 1.181 245 A CA 1.378 53.474 52.037 0.097 0.000 0.623 245 A CB -0.534 18.490 19.000 0.042 0.000 0.818 245 A HN 0.304 nan 8.150 nan 0.000 0.443 246 R N -2.326 118.242 120.500 0.113 0.000 2.120 246 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 246 R C 2.105 178.528 176.300 0.206 0.000 1.123 246 R CA 1.613 57.790 56.100 0.129 0.000 0.975 246 R CB -0.446 29.906 30.300 0.087 0.000 0.866 246 R HN 0.737 nan 8.270 nan 0.000 0.446 247 Y N 0.939 121.286 120.300 0.077 0.000 2.109 247 Y HA -0.227 4.322 4.550 -0.001 0.000 0.285 247 Y C 2.179 178.122 175.900 0.073 0.000 1.131 247 Y CA 1.443 59.580 58.100 0.061 0.000 1.121 247 Y CB -0.262 38.213 38.460 0.025 0.000 0.987 247 Y HN -0.259 nan 8.280 nan 0.000 0.495 248 V N 0.365 120.404 119.914 0.207 0.000 2.392 248 V HA -0.317 3.801 4.120 -0.002 0.000 0.249 248 V C 2.146 178.260 176.094 0.033 0.000 1.059 248 V CA 2.069 64.427 62.300 0.097 0.000 1.051 248 V CB -1.060 30.854 31.823 0.152 0.000 0.658 248 V HN 0.533 nan 8.190 nan 0.000 0.455 249 F N 0.420 120.343 119.950 -0.045 0.000 2.075 249 F HA -0.193 4.332 4.527 -0.003 0.000 0.297 249 F C 2.084 177.825 175.800 -0.099 0.000 1.113 249 F CA 1.783 59.746 58.000 -0.061 0.000 1.218 249 F CB -0.334 38.644 39.000 -0.037 0.000 0.984 249 F HN 0.024 nan 8.300 nan 0.000 0.472 250 L N 0.045 121.249 121.223 -0.032 0.000 2.012 250 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 250 L C 2.542 179.242 176.870 -0.284 0.000 1.073 250 L CA 2.033 56.773 54.840 -0.167 0.000 0.748 250 L CB -0.896 41.103 42.059 -0.099 0.000 0.891 250 L HN 0.251 nan 8.230 nan 0.000 0.431 251 E N -0.105 119.896 120.200 -0.331 0.000 2.077 251 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 251 E C 2.107 178.564 176.600 -0.240 0.000 0.989 251 E CA 1.014 57.233 56.400 -0.301 0.000 0.800 251 E CB 0.166 29.670 29.700 -0.326 0.000 0.746 251 E HN 0.371 nan 8.360 nan 0.000 0.452 252 E N -0.060 119.987 120.200 -0.254 0.000 2.110 252 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 252 E C 1.980 178.388 176.600 -0.319 0.000 0.988 252 E CA 0.832 57.078 56.400 -0.257 0.000 0.804 252 E CB -0.068 29.480 29.700 -0.253 0.000 0.745 252 E HN 0.364 nan 8.360 nan 0.000 0.458 253 M N 0.462 119.802 119.600 -0.433 0.000 2.200 253 M HA -0.079 4.400 4.480 -0.002 0.000 0.265 253 M C 1.874 178.018 176.300 -0.261 0.000 1.066 253 M CA 1.204 56.265 55.300 -0.398 0.000 1.127 253 M CB -0.787 31.529 32.600 -0.475 0.000 1.379 253 M HN 0.093 nan 8.290 nan 0.000 0.420 254 E N -0.091 119.975 120.200 -0.223 0.000 2.047 254 E HA -0.242 4.107 4.350 -0.002 0.000 0.191 254 E C 2.017 178.526 176.600 -0.152 0.000 0.987 254 E CA 1.193 57.492 56.400 -0.167 0.000 0.799 254 E CB -0.302 29.310 29.700 -0.147 0.000 0.752 254 E HN 0.589 nan 8.360 nan 0.000 0.449 255 Q N 0.878 120.585 119.800 -0.155 0.000 2.084 255 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 255 Q C 2.287 178.205 176.000 -0.135 0.000 0.978 255 Q CA 1.132 56.858 55.803 -0.129 0.000 0.844 255 Q CB -0.052 28.613 28.738 -0.121 0.000 0.898 255 Q HN 0.207 nan 8.270 nan 0.000 0.426 256 L N 0.522 121.645 121.223 -0.167 0.000 2.056 256 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 256 L C 2.306 179.072 176.870 -0.172 0.000 1.078 256 L CA 1.842 56.582 54.840 -0.168 0.000 0.749 256 L CB -0.579 41.362 42.059 -0.198 0.000 0.901 256 L HN 0.134 nan 8.230 nan 0.000 0.433 257 S N -0.714 114.872 115.700 -0.189 0.000 2.382 257 S HA -0.222 4.247 4.470 -0.002 0.000 0.228 257 S C 2.076 176.590 174.600 -0.144 0.000 1.027 257 S CA 1.458 59.545 58.200 -0.188 0.000 0.991 257 S CB -0.357 62.735 63.200 -0.180 0.000 0.823 257 S HN 0.444 nan 8.310 nan 0.000 0.469 258 R N 1.150 121.577 120.500 -0.122 0.000 2.075 258 R HA 0.013 4.352 4.340 -0.002 0.000 0.232 258 R C 2.275 178.522 176.300 -0.088 0.000 1.126 258 R CA 1.221 57.263 56.100 -0.096 0.000 0.963 258 R CB -0.411 29.838 30.300 -0.085 0.000 0.858 258 R HN 0.358 nan 8.270 nan 0.000 0.435 259 A N 0.076 122.840 122.820 -0.094 0.000 1.969 259 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 259 A C 2.076 179.611 177.584 -0.082 0.000 1.169 259 A CA 1.270 53.258 52.037 -0.082 0.000 0.635 259 A CB -0.098 18.852 19.000 -0.083 0.000 0.810 259 A HN 0.232 nan 8.150 nan 0.000 0.445 260 V N -1.107 118.745 119.914 -0.104 0.000 2.788 260 V HA 0.221 4.340 4.120 -0.002 0.000 0.251 260 V C 1.817 177.855 176.094 -0.093 0.000 1.068 260 V CA 1.057 63.294 62.300 -0.105 0.000 1.090 260 V CB -0.970 30.761 31.823 -0.153 0.000 0.710 260 V HN 1.095 nan 8.190 nan 0.000 0.467 261 G N 0.681 109.423 108.800 -0.096 0.000 2.182 261 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.248 261 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.248 261 G C -0.376 174.471 174.900 -0.089 0.000 1.042 261 G CA 0.521 45.573 45.100 -0.080 0.000 0.775 261 G HN 0.584 nan 8.290 nan 0.000 0.501 262 L N -0.566 120.585 121.223 -0.120 0.000 2.592 262 L HA 0.609 4.948 4.340 -0.002 0.000 0.258 262 L C -0.253 176.512 176.870 -0.174 0.000 0.926 262 L CA -1.252 53.509 54.840 -0.130 0.000 0.885 262 L CB 1.311 43.290 42.059 -0.132 0.000 1.380 262 L HN 0.101 nan 8.230 nan 0.000 0.415 263 L N 5.391 126.529 121.223 -0.143 0.000 2.534 263 L HA 0.210 4.549 4.340 -0.002 0.000 0.271 263 L C -0.986 175.755 176.870 -0.215 0.000 1.178 263 L CA 0.565 55.316 54.840 -0.149 0.000 0.907 263 L CB 0.228 42.230 42.059 -0.094 0.000 1.164 263 L HN 0.639 nan 8.230 nan 0.000 0.482 264 L N 8.810 129.866 121.223 -0.278 0.000 2.264 264 L HA 0.390 4.729 4.340 -0.002 0.000 0.287 264 L C -1.786 175.006 176.870 -0.132 0.000 1.039 264 L CA -1.680 52.911 54.840 -0.416 0.000 0.829 264 L CB 1.080 42.772 42.059 -0.611 0.000 1.211 264 L HN 0.531 nan 8.230 nan 0.000 0.427 265 P HA 0.162 nan 4.420 nan 0.000 0.274 265 P C -0.658 176.765 177.300 0.205 0.000 1.231 265 P CA -0.409 62.751 63.100 0.101 0.000 0.790 265 P CB 1.201 32.967 31.700 0.108 0.000 0.951 266 K N 0.553 121.052 120.400 0.167 0.000 2.140 266 K HA 0.446 4.765 4.320 -0.002 0.000 0.237 266 K C 0.973 177.677 176.600 0.174 0.000 1.045 266 K CA 0.290 56.699 56.287 0.203 0.000 0.896 266 K CB -0.342 32.271 32.500 0.188 0.000 1.122 266 K HN 0.861 nan 8.250 nan 0.000 0.503 267 G N -0.283 108.610 108.800 0.155 0.000 2.553 267 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.242 267 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.242 267 G C -0.231 174.756 174.900 0.144 0.000 1.277 267 G CA -0.039 45.136 45.100 0.125 0.000 0.910 267 G HN 0.801 nan 8.290 nan 0.000 0.576 268 A N -0.741 122.145 122.820 0.111 0.000 2.602 268 A HA 0.773 5.092 4.320 -0.002 0.000 0.238 268 A C 0.927 178.519 177.584 0.013 0.000 0.863 268 A CA 1.021 53.108 52.037 0.084 0.000 1.148 268 A CB -0.148 18.961 19.000 0.182 0.000 1.227 268 A HN 2.286 nan 8.150 nan 0.000 0.460 269 G N -1.398 107.418 108.800 0.026 0.000 2.535 269 G HA2 0.494 4.453 3.960 -0.002 0.000 0.282 269 G HA3 0.494 4.453 3.960 -0.002 0.000 0.282 269 G C 1.266 176.164 174.900 -0.004 0.000 1.350 269 G CA 0.226 45.331 45.100 0.008 0.000 1.039 269 G HN 0.826 nan 8.290 nan 0.000 0.509 270 A N -0.287 122.532 122.820 -0.001 0.000 1.873 270 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 270 A C 2.416 180.010 177.584 0.017 0.000 1.193 270 A CA 2.374 54.410 52.037 -0.003 0.000 0.629 270 A CB -0.887 18.114 19.000 0.002 0.000 0.826 270 A HN 0.972 nan 8.150 nan 0.000 0.447 271 I N -1.903 118.690 120.570 0.037 0.000 2.315 271 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 271 I C 1.988 178.170 176.117 0.108 0.000 1.125 271 I CA 1.668 63.005 61.300 0.061 0.000 1.392 271 I CB -0.895 37.144 38.000 0.065 0.000 1.065 271 I HN 0.085 nan 8.210 nan 0.000 0.424 272 V N 2.114 122.095 119.914 0.112 0.000 2.343 272 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 272 V C 2.293 178.445 176.094 0.096 0.000 1.051 272 V CA 2.299 64.708 62.300 0.182 0.000 1.036 272 V CB -0.833 31.016 31.823 0.042 0.000 0.654 272 V HN 0.480 nan 8.190 nan 0.000 0.451 273 D N -0.430 119.957 120.400 -0.022 0.000 2.117 273 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 273 D C 2.192 178.515 176.300 0.038 0.000 0.982 273 D CA 0.881 54.850 54.000 -0.051 0.000 0.828 273 D CB -0.153 40.604 40.800 -0.072 0.000 0.967 273 D HN 0.416 nan 8.370 nan 0.000 0.464 274 E N 1.179 121.411 120.200 0.053 0.000 2.077 274 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 274 E C 2.160 178.814 176.600 0.090 0.000 0.989 274 E CA 0.787 57.222 56.400 0.057 0.000 0.800 274 E CB -0.275 29.451 29.700 0.044 0.000 0.746 274 E HN 0.216 nan 8.360 nan 0.000 0.452 275 A N 1.575 124.483 122.820 0.146 0.000 1.877 275 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 275 A C 2.443 180.169 177.584 0.237 0.000 1.186 275 A CA 2.140 54.272 52.037 0.159 0.000 0.620 275 A CB -0.620 18.502 19.000 0.203 0.000 0.822 275 A HN 0.271 nan 8.150 nan 0.000 0.443 276 A N -0.105 122.964 122.820 0.415 0.000 1.902 276 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 276 A C 2.528 180.228 177.584 0.193 0.000 1.181 276 A CA 2.156 54.444 52.037 0.418 0.000 0.623 276 A CB -1.117 18.092 19.000 0.348 0.000 0.818 276 A HN 1.092 nan 8.150 nan 0.000 0.443 277 A N -0.240 122.654 122.820 0.123 0.000 1.873 277 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 277 A C 2.185 179.805 177.584 0.061 0.000 1.193 277 A CA 2.221 54.302 52.037 0.073 0.000 0.629 277 A CB -0.493 18.535 19.000 0.048 0.000 0.826 277 A HN 0.422 nan 8.150 nan 0.000 0.447 278 R N -0.194 120.340 120.500 0.057 0.000 2.083 278 R HA -0.079 4.260 4.340 -0.002 0.000 0.237 278 R C 1.973 178.290 176.300 0.028 0.000 1.137 278 R CA 1.751 57.870 56.100 0.032 0.000 0.951 278 R CB -0.831 29.479 30.300 0.017 0.000 0.851 278 R HN 0.676 nan 8.270 nan 0.000 0.434 279 I N -0.000 120.595 120.570 0.042 0.000 2.163 279 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 279 I C 2.107 178.247 176.117 0.039 0.000 1.085 279 I CA 1.500 62.818 61.300 0.031 0.000 1.347 279 I CB -0.366 37.668 38.000 0.056 0.000 1.044 279 I HN 0.123 nan 8.210 nan 0.000 0.408 280 I N 0.329 120.936 120.570 0.061 0.000 2.194 280 I HA -0.325 3.844 4.170 -0.002 0.000 0.246 280 I C 2.760 178.896 176.117 0.032 0.000 1.093 280 I CA 1.509 62.839 61.300 0.051 0.000 1.355 280 I CB -0.402 37.633 38.000 0.059 0.000 1.046 280 I HN 0.208 nan 8.210 nan 0.000 0.413 281 R N 0.385 120.901 120.500 0.027 0.000 2.090 281 R HA -0.034 4.305 4.340 -0.002 0.000 0.228 281 R C 2.236 178.542 176.300 0.010 0.000 1.110 281 R CA 1.445 57.555 56.100 0.017 0.000 0.973 281 R CB -0.280 30.029 30.300 0.015 0.000 0.869 281 R HN 0.352 nan 8.270 nan 0.000 0.440 282 A N 0.383 123.207 122.820 0.007 0.000 2.095 282 A HA 0.070 4.389 4.320 -0.002 0.000 0.212 282 A C 1.635 179.217 177.584 -0.003 0.000 1.162 282 A CA 0.411 52.447 52.037 -0.001 0.000 0.753 282 A CB 0.340 19.335 19.000 -0.008 0.000 0.840 282 A HN 0.047 nan 8.150 nan 0.000 0.468 283 R N -1.118 119.382 120.500 0.001 0.000 2.531 283 R HA 0.314 4.653 4.340 -0.002 0.000 0.316 283 R C 0.555 176.859 176.300 0.006 0.000 0.955 283 R CA 0.669 56.768 56.100 -0.001 0.000 1.120 283 R CB 0.209 30.504 30.300 -0.008 0.000 1.361 283 R HN 0.713 nan 8.270 nan 0.000 0.534 284 G N 1.476 110.284 108.800 0.013 0.000 2.690 284 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.686 284 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.686 284 G C 0.346 175.262 174.900 0.027 0.000 1.277 284 G CA -0.084 45.027 45.100 0.018 0.000 0.799 284 G HN 0.163 nan 8.290 nan 0.000 0.613 285 E N -0.256 119.962 120.200 0.031 0.000 2.153 285 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 285 E C 2.072 178.695 176.600 0.039 0.000 0.988 285 E CA 1.327 57.752 56.400 0.042 0.000 0.811 285 E CB -0.013 29.712 29.700 0.041 0.000 0.746 285 E HN 0.512 nan 8.360 nan 0.000 0.466 286 E N 0.277 120.493 120.200 0.027 0.000 2.209 286 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 286 E C 1.802 178.412 176.600 0.016 0.000 0.993 286 E CA 0.746 57.159 56.400 0.021 0.000 0.819 286 E CB -0.194 29.515 29.700 0.014 0.000 0.745 286 E HN 0.287 nan 8.360 nan 0.000 0.477 287 M N 0.239 119.848 119.600 0.016 0.000 2.213 287 M HA -0.088 4.391 4.480 -0.002 0.000 0.263 287 M C 1.902 178.211 176.300 0.015 0.000 1.062 287 M CA 1.054 56.358 55.300 0.007 0.000 1.105 287 M CB -0.249 32.353 32.600 0.005 0.000 1.385 287 M HN 0.031 nan 8.290 nan 0.000 0.417 288 L N -0.653 120.594 121.223 0.040 0.000 2.191 288 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 288 L C 2.376 179.244 176.870 -0.003 0.000 1.103 288 L CA 1.051 55.921 54.840 0.049 0.000 0.769 288 L CB -0.892 41.218 42.059 0.085 0.000 0.908 288 L HN 0.336 nan 8.230 nan 0.000 0.438 289 E N -0.021 120.180 120.200 0.003 0.000 2.333 289 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 289 E C 1.987 178.570 176.600 -0.029 0.000 1.007 289 E CA 1.658 58.055 56.400 -0.006 0.000 0.845 289 E CB 0.107 29.812 29.700 0.008 0.000 0.766 289 E HN 0.550 nan 8.360 nan 0.000 0.507 290 T N -3.044 111.489 114.554 -0.034 0.000 3.044 290 T HA -0.004 4.345 4.350 -0.002 0.000 0.250 290 T C 1.767 176.424 174.700 -0.072 0.000 1.081 290 T CA 0.553 62.622 62.100 -0.050 0.000 1.040 290 T CB -0.375 68.466 68.868 -0.044 0.000 0.962 290 T HN 0.236 nan 8.240 nan 0.000 0.506 291 C N 0.158 119.417 119.300 -0.069 0.000 3.772 291 C HA 0.903 5.362 4.460 -0.002 0.000 0.293 291 C C 0.402 175.337 174.990 -0.091 0.000 1.659 291 C CA -0.609 58.367 59.018 -0.071 0.000 1.810 291 C CB -0.656 27.058 27.740 -0.043 0.000 3.059 291 C HN 0.685 nan 8.230 nan 0.000 0.617 292 A N 0.828 123.505 122.820 -0.239 0.000 2.566 292 A HA 0.752 5.071 4.320 -0.002 0.000 0.292 292 A C -1.190 176.042 177.584 -0.587 0.000 1.112 292 A CA -0.495 51.165 52.037 -0.628 0.000 0.707 292 A CB 0.969 19.416 19.000 -0.921 0.000 1.302 292 A HN 0.342 nan 8.150 nan 0.000 0.409 293 K N 2.057 121.927 120.400 -0.884 0.000 2.206 293 K HA 0.319 4.638 4.320 -0.002 0.000 0.268 293 K C 0.506 177.034 176.600 -0.120 0.000 1.111 293 K CA -0.218 55.789 56.287 -0.466 0.000 0.955 293 K CB 0.434 32.418 32.500 -0.859 0.000 1.406 293 K HN 0.623 nan 8.250 nan 0.000 0.427 294 L N 2.316 123.606 121.223 0.112 0.000 2.013 294 L HA -0.297 4.042 4.340 -0.002 0.000 0.212 294 L C 2.604 179.689 176.870 0.358 0.000 1.073 294 L CA 1.460 56.432 54.840 0.219 0.000 0.753 294 L CB -0.721 41.441 42.059 0.171 0.000 0.890 294 L HN 0.786 nan 8.230 nan 0.000 0.432 295 H N -0.774 118.468 119.070 0.287 0.000 2.539 295 H HA -0.132 4.423 4.556 -0.002 0.000 0.292 295 H C 0.732 176.266 175.328 0.343 0.000 1.069 295 H CA 0.192 56.403 56.048 0.272 0.000 1.244 295 H CB -0.936 28.967 29.762 0.235 0.000 1.365 295 H HN 0.090 nan 8.280 nan 0.000 0.575 296 F N 1.103 120.946 119.950 -0.179 0.000 2.586 296 F HA 0.193 4.718 4.527 -0.003 0.000 0.335 296 F C 1.959 177.702 175.800 -0.095 0.000 1.210 296 F CA 0.439 58.332 58.000 -0.178 0.000 1.359 296 F CB 0.417 39.437 39.000 0.032 0.000 1.142 296 F HN 0.203 nan 8.300 nan 0.000 0.606 297 A N 1.821 124.638 122.820 -0.006 0.000 1.968 297 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 297 A C 1.975 179.497 177.584 -0.104 0.000 1.169 297 A CA 1.279 53.283 52.037 -0.055 0.000 0.638 297 A CB -0.707 18.235 19.000 -0.097 0.000 0.812 297 A HN 0.809 nan 8.150 nan 0.000 0.446 298 N N 0.099 118.663 118.700 -0.226 0.000 2.258 298 N HA -0.144 4.595 4.740 -0.002 0.000 0.187 298 N C 1.510 176.786 175.510 -0.390 0.000 1.012 298 N CA 1.860 54.619 53.050 -0.484 0.000 0.870 298 N CB -0.480 37.318 38.487 -1.149 0.000 0.977 298 N HN 0.487 nan 8.380 nan 0.000 0.434 299 T N 1.759 116.197 114.554 -0.193 0.000 2.708 299 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 299 T C 1.921 176.621 174.700 0.001 0.000 1.037 299 T CA 0.958 63.066 62.100 0.013 0.000 1.146 299 T CB 0.037 68.998 68.868 0.155 0.000 0.865 299 T HN 0.141 nan 8.240 nan 0.000 0.435 300 K N 1.459 121.856 120.400 -0.005 0.000 2.057 300 K HA -0.023 4.296 4.320 -0.002 0.000 0.207 300 K C 2.280 178.869 176.600 -0.018 0.000 1.049 300 K CA 1.256 57.543 56.287 -0.001 0.000 0.931 300 K CB -0.281 32.219 32.500 0.001 0.000 0.714 300 K HN 0.424 nan 8.250 nan 0.000 0.440 301 K N 0.508 120.880 120.400 -0.047 0.000 2.026 301 K HA -0.081 4.238 4.320 -0.002 0.000 0.208 301 K C 2.288 178.866 176.600 -0.036 0.000 1.048 301 K CA 1.304 57.562 56.287 -0.048 0.000 0.929 301 K CB -0.263 32.192 32.500 -0.074 0.000 0.713 301 K HN 0.076 nan 8.250 nan 0.000 0.439 302 A N 1.967 124.758 122.820 -0.049 0.000 1.883 302 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 302 A C 2.215 179.808 177.584 0.015 0.000 1.186 302 A CA 1.450 53.481 52.037 -0.011 0.000 0.624 302 A CB -0.859 18.144 19.000 0.005 0.000 0.822 302 A HN 0.190 nan 8.150 nan 0.000 0.444 303 L N -0.964 120.270 121.223 0.018 0.000 2.187 303 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 303 L C 3.005 179.885 176.870 0.016 0.000 1.100 303 L CA 0.921 55.776 54.840 0.025 0.000 0.765 303 L CB -0.503 41.573 42.059 0.028 0.000 0.904 303 L HN 0.483 nan 8.230 nan 0.000 0.437 304 A N 0.424 123.249 122.820 0.008 0.000 1.854 304 A HA -0.102 4.217 4.320 -0.002 0.000 0.214 304 A C 2.173 179.761 177.584 0.006 0.000 1.192 304 A CA 1.112 53.152 52.037 0.005 0.000 0.611 304 A CB -0.550 18.449 19.000 -0.001 0.000 0.832 304 A HN 0.298 nan 8.150 nan 0.000 0.442 305 I N 0.082 120.655 120.570 0.005 0.000 2.335 305 I HA -0.296 3.873 4.170 -0.002 0.000 0.251 305 I C 2.839 178.964 176.117 0.013 0.000 1.129 305 I CA 1.085 62.390 61.300 0.008 0.000 1.402 305 I CB -0.306 37.699 38.000 0.008 0.000 1.069 305 I HN 0.368 nan 8.210 nan 0.000 0.424 306 A N 0.525 123.356 122.820 0.018 0.000 1.929 306 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 306 A C 2.413 180.007 177.584 0.017 0.000 1.176 306 A CA 1.460 53.510 52.037 0.021 0.000 0.628 306 A CB -0.338 18.679 19.000 0.029 0.000 0.816 306 A HN 0.338 nan 8.150 nan 0.000 0.444 307 K N -0.064 120.345 120.400 0.015 0.000 2.044 307 K HA -0.151 4.168 4.320 -0.002 0.000 0.204 307 K C 2.379 178.984 176.600 0.010 0.000 1.049 307 K CA 1.030 57.324 56.287 0.012 0.000 0.945 307 K CB -0.226 32.281 32.500 0.012 0.000 0.724 307 K HN 0.362 nan 8.250 nan 0.000 0.440 308 R N 1.459 121.964 120.500 0.008 0.000 2.133 308 R HA -0.113 4.226 4.340 -0.002 0.000 0.247 308 R C 0.166 176.470 176.300 0.007 0.000 1.151 308 R CA 1.426 57.530 56.100 0.007 0.000 0.971 308 R CB -0.256 30.047 30.300 0.005 0.000 0.866 308 R HN 0.177 nan 8.270 nan 0.000 0.447 309 R N 0.000 120.505 120.500 0.008 0.000 2.786 309 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 309 R CA 0.000 56.104 56.100 0.007 0.000 0.921 309 R CB 0.000 30.304 30.300 0.006 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535