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 2hcy_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIPETQKGVI FYESHGKLEY KDIPVPKPKA NELLINVKYS GVCHTDLHAW DATA SEQUENCE HGDWPLPVKL PLVGGHEGAG VVVGMGENVK GWKIGDYAGI KWLNGSCMAC DATA SEQUENCE EYCELGNESN CPHADLSGYT HDGSFQQYAT ADAVQAAHIP QGTDLAQVAP DATA SEQUENCE ILCAGITVYK ALKSANLMAG HWVAISGAAG GLGSLAVQYA KAMGYRVLGI DATA SEQUENCE DGGEGKEELF RSIGGEVFID FTKEKDIVGA VLKATDGGAH GVINVSVSEA DATA SEQUENCE AIEASTRYVR ANGTTVLVGM PAGAKCCSDV FNQVVKSISI VGSYVGNRAD DATA SEQUENCE TREALDFFAR GLVKSPIKVV GLSTLPEIYE KMEKGQIVGR YVVDTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 I N 3.895 124.444 120.570 -0.035 0.000 2.328 2 I HA 0.486 4.655 4.170 -0.001 0.000 0.287 2 I C -2.347 173.657 176.117 -0.189 0.000 1.012 2 I CA -1.746 59.483 61.300 -0.118 0.000 1.195 2 I CB 1.146 39.078 38.000 -0.114 0.000 1.350 2 I HN 0.231 nan 8.210 nan 0.000 0.464 3 P HA 0.087 nan 4.420 nan 0.000 0.271 3 P C 0.256 177.415 177.300 -0.235 0.000 1.233 3 P CA -0.093 62.869 63.100 -0.229 0.000 0.795 3 P CB 0.826 32.380 31.700 -0.243 0.000 0.936 4 E N -1.344 118.768 120.200 -0.146 0.000 2.364 4 E HA 0.070 4.420 4.350 -0.001 0.000 0.203 4 E C -0.090 176.452 176.600 -0.097 0.000 0.888 4 E CA 0.551 56.882 56.400 -0.116 0.000 0.989 4 E CB 0.421 30.076 29.700 -0.075 0.000 0.985 4 E HN 0.382 nan 8.360 nan 0.000 0.499 5 T N 1.540 116.046 114.554 -0.080 0.000 2.856 5 T HA 0.347 4.697 4.350 -0.001 0.000 0.283 5 T C -0.846 173.831 174.700 -0.038 0.000 1.008 5 T CA -0.681 61.387 62.100 -0.054 0.000 0.997 5 T CB 1.641 70.485 68.868 -0.041 0.000 0.992 5 T HN 0.054 nan 8.240 nan 0.000 0.454 6 Q N 1.120 120.912 119.800 -0.013 0.000 2.389 6 Q HA 0.592 4.931 4.340 -0.001 0.000 0.277 6 Q C -1.281 174.718 176.000 -0.003 0.000 1.082 6 Q CA -1.406 54.425 55.803 0.046 0.000 0.810 6 Q CB 1.662 30.491 28.738 0.152 0.000 1.374 6 Q HN 0.198 nan 8.270 nan 0.000 0.422 7 K N 1.180 121.575 120.400 -0.007 0.000 2.322 7 K HA 0.655 4.975 4.320 -0.001 0.000 0.283 7 K C -0.130 176.447 176.600 -0.039 0.000 1.042 7 K CA -0.014 56.200 56.287 -0.122 0.000 0.958 7 K CB 1.023 33.476 32.500 -0.079 0.000 0.984 7 K HN 0.864 nan 8.250 nan 0.000 0.473 8 G N 0.212 108.939 108.800 -0.121 0.000 2.623 8 G HA2 0.441 4.400 3.960 -0.001 0.000 0.290 8 G HA3 0.441 4.400 3.960 -0.001 0.000 0.290 8 G C -1.618 173.323 174.900 0.068 0.000 1.437 8 G CA -0.706 44.420 45.100 0.042 0.000 0.798 8 G HN 0.246 nan 8.290 nan 0.000 0.488 9 V N 1.092 121.086 119.914 0.132 0.000 2.378 9 V HA 0.709 4.829 4.120 -0.001 0.000 0.288 9 V C -0.259 175.863 176.094 0.047 0.000 1.016 9 V CA -0.598 61.757 62.300 0.092 0.000 0.840 9 V CB 1.085 32.923 31.823 0.026 0.000 0.994 9 V HN 0.773 nan 8.190 nan 0.000 0.431 10 I N 6.132 126.698 120.570 -0.007 0.000 2.644 10 I HA 0.688 4.858 4.170 -0.001 0.000 0.291 10 I C -1.535 174.501 176.117 -0.136 0.000 1.180 10 I CA -0.738 60.482 61.300 -0.133 0.000 1.040 10 I CB 1.944 39.803 38.000 -0.234 0.000 1.255 10 I HN 0.625 nan 8.210 nan 0.000 0.422 11 F N 5.353 125.165 119.950 -0.229 0.000 2.495 11 F HA 0.586 5.112 4.527 -0.001 0.000 0.327 11 F C -0.992 174.694 175.800 -0.190 0.000 1.103 11 F CA -0.611 57.325 58.000 -0.106 0.000 0.949 11 F CB 0.739 39.818 39.000 0.132 0.000 1.142 11 F HN 0.421 nan 8.300 nan 0.000 0.457 12 Y N 0.089 120.521 120.300 0.220 0.000 2.389 12 Y HA 0.278 4.828 4.550 -0.000 0.000 0.292 12 Y C 0.554 176.548 175.900 0.157 0.000 1.117 12 Y CA 0.427 58.593 58.100 0.110 0.000 1.195 12 Y CB 0.180 38.689 38.460 0.081 0.000 1.076 12 Y HN 0.535 nan 8.280 nan 0.000 0.548 13 E N -0.689 119.745 120.200 0.390 0.000 2.263 13 E HA 0.297 4.647 4.350 -0.001 0.000 0.264 13 E C -0.615 176.208 176.600 0.373 0.000 0.923 13 E CA -0.616 55.962 56.400 0.296 0.000 0.802 13 E CB 1.599 31.421 29.700 0.203 0.000 1.228 13 E HN -0.162 nan 8.360 nan 0.000 0.417 14 S N 1.181 117.029 115.700 0.247 0.000 2.552 14 S HA -0.034 4.435 4.470 -0.001 0.000 0.289 14 S C 0.480 175.048 174.600 -0.053 0.000 1.304 14 S CA 0.840 59.112 58.200 0.120 0.000 1.063 14 S CB -0.159 63.079 63.200 0.064 0.000 0.848 14 S HN 0.809 nan 8.310 nan 0.000 0.499 15 H N 0.595 119.267 119.070 -0.662 0.000 3.612 15 H HA -0.195 4.360 4.556 -0.001 0.000 0.212 15 H C 0.807 175.945 175.328 -0.318 0.000 1.041 15 H CA 0.487 55.892 56.048 -1.070 0.000 1.205 15 H CB -1.336 28.030 29.762 -0.659 0.000 1.159 15 H HN 0.800 nan 8.280 nan 0.000 0.323 16 G N 0.854 109.796 108.800 0.237 0.000 2.683 16 G HA2 0.130 4.090 3.960 -0.001 0.000 0.260 16 G HA3 0.130 4.090 3.960 -0.001 0.000 0.260 16 G C -0.311 174.905 174.900 0.527 0.000 1.238 16 G CA -0.328 44.995 45.100 0.372 0.000 0.934 16 G HN 0.273 nan 8.290 nan 0.000 0.534 17 K N -0.430 120.180 120.400 0.350 0.000 2.448 17 K HA 0.067 4.387 4.320 -0.001 0.000 0.278 17 K C -0.370 176.376 176.600 0.243 0.000 1.009 17 K CA -0.036 56.409 56.287 0.263 0.000 0.995 17 K CB 0.137 32.746 32.500 0.181 0.000 0.917 17 K HN 0.216 nan 8.250 nan 0.000 0.481 18 L N 5.187 126.440 121.223 0.050 0.000 2.268 18 L HA 0.151 4.491 4.340 -0.001 0.000 0.289 18 L C 0.432 177.304 176.870 0.003 0.000 1.064 18 L CA -0.059 54.740 54.840 -0.069 0.000 0.824 18 L CB 0.906 42.681 42.059 -0.474 0.000 1.202 18 L HN 0.443 nan 8.230 nan 0.000 0.433 19 E N 3.051 123.306 120.200 0.092 0.000 2.070 19 E HA -0.026 4.324 4.350 -0.001 0.000 0.282 19 E C -0.894 175.760 176.600 0.089 0.000 1.104 19 E CA -0.396 56.072 56.400 0.113 0.000 0.876 19 E CB 0.816 30.637 29.700 0.202 0.000 1.055 19 E HN 0.304 nan 8.360 nan 0.000 0.401 20 Y N 6.198 126.481 120.300 -0.030 0.000 2.573 20 Y HA 0.034 4.584 4.550 -0.001 0.000 0.346 20 Y C -0.063 175.835 175.900 -0.003 0.000 1.198 20 Y CA -0.149 57.931 58.100 -0.034 0.000 1.627 20 Y CB -0.213 38.211 38.460 -0.059 0.000 1.457 20 Y HN 0.291 nan 8.280 nan 0.000 0.483 21 K N 2.534 122.741 120.400 -0.321 0.000 2.466 21 K HA 0.425 4.745 4.320 -0.001 0.000 0.260 21 K C -1.336 175.106 176.600 -0.263 0.000 1.011 21 K CA -1.041 55.087 56.287 -0.265 0.000 0.871 21 K CB 1.298 33.756 32.500 -0.069 0.000 1.404 21 K HN 0.161 nan 8.250 nan 0.000 0.450 22 D N 2.008 122.298 120.400 -0.184 0.000 2.455 22 D HA 0.200 4.839 4.640 -0.001 0.000 0.241 22 D C 0.276 176.538 176.300 -0.063 0.000 1.138 22 D CA 0.336 54.267 54.000 -0.116 0.000 0.877 22 D CB 0.406 41.158 40.800 -0.080 0.000 1.187 22 D HN 0.515 nan 8.370 nan 0.000 0.451 23 I N -1.934 118.609 120.570 -0.045 0.000 2.865 23 I HA 0.490 4.659 4.170 -0.001 0.000 0.302 23 I C -2.893 173.212 176.117 -0.020 0.000 1.140 23 I CA -2.934 58.353 61.300 -0.021 0.000 1.021 23 I CB 2.268 40.257 38.000 -0.018 0.000 1.233 23 I HN -0.091 nan 8.210 nan 0.000 0.427 24 P HA 0.028 nan 4.420 nan 0.000 0.266 24 P C -0.460 176.822 177.300 -0.030 0.000 1.193 24 P CA -0.079 63.003 63.100 -0.029 0.000 0.770 24 P CB 0.515 32.200 31.700 -0.025 0.000 0.836 25 V N 5.658 125.534 119.914 -0.063 0.000 2.427 25 V HA 0.170 4.290 4.120 -0.001 0.000 0.268 25 V C -1.589 174.470 176.094 -0.059 0.000 1.046 25 V CA -1.359 60.890 62.300 -0.085 0.000 0.970 25 V CB 0.223 31.898 31.823 -0.246 0.000 1.001 25 V HN 0.594 nan 8.190 nan 0.000 0.476 26 P HA 0.203 nan 4.420 nan 0.000 0.271 26 P C -0.826 176.466 177.300 -0.013 0.000 1.216 26 P CA -0.439 62.658 63.100 -0.005 0.000 0.776 26 P CB 0.699 32.417 31.700 0.031 0.000 0.881 27 K N 3.847 124.236 120.400 -0.019 0.000 2.227 27 K HA 0.347 4.667 4.320 -0.001 0.000 0.280 27 K C -2.168 174.427 176.600 -0.009 0.000 1.041 27 K CA -1.950 54.324 56.287 -0.021 0.000 0.905 27 K CB 0.161 32.646 32.500 -0.026 0.000 1.068 27 K HN 0.387 nan 8.250 nan 0.000 0.470 28 P HA 0.157 nan 4.420 nan 0.000 0.276 28 P C -0.386 176.910 177.300 -0.007 0.000 1.235 28 P CA -0.327 62.770 63.100 -0.004 0.000 0.772 28 P CB 0.642 32.332 31.700 -0.018 0.000 0.871 29 K N 1.615 122.013 120.400 -0.003 0.000 2.285 29 K HA 0.144 4.464 4.320 -0.001 0.000 0.255 29 K C 1.652 178.250 176.600 -0.003 0.000 1.000 29 K CA 0.088 56.372 56.287 -0.005 0.000 0.887 29 K CB 0.016 32.514 32.500 -0.003 0.000 0.997 29 K HN 0.417 nan 8.250 nan 0.000 0.510 30 A N 1.833 124.653 122.820 -0.001 0.000 2.131 30 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 30 A C 1.450 179.039 177.584 0.008 0.000 1.158 30 A CA 1.898 53.938 52.037 0.004 0.000 0.665 30 A CB -0.673 18.331 19.000 0.007 0.000 0.795 30 A HN 0.847 nan 8.150 nan 0.000 0.460 31 N N -0.273 118.431 118.700 0.007 0.000 2.353 31 N HA 0.029 4.769 4.740 -0.001 0.000 0.185 31 N C 0.166 175.670 175.510 -0.010 0.000 1.098 31 N CA 0.200 53.257 53.050 0.012 0.000 0.872 31 N CB -0.009 38.490 38.487 0.020 0.000 0.970 31 N HN 0.578 nan 8.380 nan 0.000 0.467 32 E N 0.160 120.343 120.200 -0.027 0.000 2.232 32 E HA 0.497 4.847 4.350 -0.001 0.000 0.265 32 E C -0.501 176.022 176.600 -0.128 0.000 1.001 32 E CA -0.830 55.530 56.400 -0.067 0.000 0.870 32 E CB 1.870 31.555 29.700 -0.025 0.000 1.175 32 E HN 0.069 nan 8.360 nan 0.000 0.407 33 L N 1.446 122.537 121.223 -0.221 0.000 2.360 33 L HA 0.390 4.730 4.340 -0.001 0.000 0.271 33 L C -0.566 176.213 176.870 -0.151 0.000 1.057 33 L CA -0.976 53.706 54.840 -0.264 0.000 0.803 33 L CB 0.533 42.287 42.059 -0.509 0.000 1.207 33 L HN 0.286 nan 8.230 nan 0.000 0.445 34 L N 3.536 124.702 121.223 -0.095 0.000 2.283 34 L HA 0.497 4.837 4.340 -0.001 0.000 0.281 34 L C -0.621 176.246 176.870 -0.006 0.000 1.033 34 L CA 0.171 55.000 54.840 -0.018 0.000 0.848 34 L CB 0.362 42.435 42.059 0.024 0.000 1.226 34 L HN 0.348 nan 8.230 nan 0.000 0.429 35 I N 4.444 124.993 120.570 -0.035 0.000 2.321 35 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 35 I C 0.531 176.606 176.117 -0.069 0.000 0.998 35 I CA -0.272 60.991 61.300 -0.062 0.000 1.227 35 I CB 1.108 39.038 38.000 -0.116 0.000 1.368 35 I HN 0.614 nan 8.210 nan 0.000 0.466 36 N N 6.429 125.050 118.700 -0.132 0.000 2.406 36 N HA 0.121 4.861 4.740 -0.001 0.000 0.269 36 N C -0.601 174.741 175.510 -0.281 0.000 1.210 36 N CA -0.473 52.329 53.050 -0.413 0.000 0.966 36 N CB 0.607 38.832 38.487 -0.437 0.000 1.293 36 N HN 0.337 nan 8.380 nan 0.000 0.491 37 V N 4.803 124.567 119.914 -0.249 0.000 2.485 37 V HA -0.008 4.112 4.120 -0.001 0.000 0.287 37 V C 1.237 177.201 176.094 -0.217 0.000 1.022 37 V CA 0.089 62.287 62.300 -0.170 0.000 1.067 37 V CB 1.019 32.783 31.823 -0.099 0.000 0.967 37 V HN 0.666 nan 8.190 nan 0.000 0.479 38 K N 3.605 123.876 120.400 -0.214 0.000 2.244 38 K HA 0.219 4.539 4.320 -0.001 0.000 0.200 38 K C -0.157 176.074 176.600 -0.616 0.000 1.052 38 K CA 1.027 57.077 56.287 -0.395 0.000 0.980 38 K CB 0.212 32.518 32.500 -0.323 0.000 0.838 38 K HN 0.657 nan 8.250 nan 0.000 0.481 39 Y N -1.232 119.032 120.300 -0.059 0.000 2.562 39 Y HA 0.435 4.985 4.550 -0.001 0.000 0.345 39 Y C -0.357 175.542 175.900 -0.001 0.000 1.045 39 Y CA -0.966 57.122 58.100 -0.019 0.000 1.028 39 Y CB 2.406 40.848 38.460 -0.030 0.000 1.297 39 Y HN -0.262 nan 8.280 nan 0.000 0.463 40 S N 0.355 116.184 115.700 0.215 0.000 2.536 40 S HA 0.741 5.211 4.470 -0.001 0.000 0.271 40 S C -0.643 174.081 174.600 0.207 0.000 1.134 40 S CA -0.469 57.832 58.200 0.169 0.000 0.897 40 S CB 1.128 64.460 63.200 0.220 0.000 1.094 40 S HN 1.036 nan 8.310 nan 0.000 0.473 41 G N 1.656 110.518 108.800 0.102 0.000 2.420 41 G HA2 0.572 4.531 3.960 -0.001 0.000 0.284 41 G HA3 0.572 4.531 3.960 -0.001 0.000 0.284 41 G C -0.933 174.081 174.900 0.189 0.000 1.177 41 G CA -0.424 44.737 45.100 0.103 0.000 0.841 41 G HN 0.834 nan 8.290 nan 0.000 0.527 42 V N 0.918 120.974 119.914 0.236 0.000 2.487 42 V HA 0.520 4.639 4.120 -0.001 0.000 0.298 42 V C 0.533 176.717 176.094 0.150 0.000 1.028 42 V CA -0.961 61.516 62.300 0.295 0.000 0.860 42 V CB 0.419 32.367 31.823 0.208 0.000 0.991 42 V HN 1.173 nan 8.190 nan 0.000 0.427 43 C N 2.153 121.548 119.300 0.159 0.000 3.017 43 C HA 0.631 5.091 4.460 -0.001 0.000 0.380 43 C C 1.532 176.580 174.990 0.097 0.000 1.583 43 C CA -0.430 58.686 59.018 0.164 0.000 1.616 43 C CB 1.132 29.001 27.740 0.214 0.000 2.145 43 C HN 0.879 nan 8.230 nan 0.000 0.466 44 H N -0.382 118.735 119.070 0.078 0.000 2.524 44 H HA 0.049 4.605 4.556 -0.001 0.000 0.282 44 H C 2.047 177.450 175.328 0.125 0.000 1.016 44 H CA 2.013 58.094 56.048 0.055 0.000 1.270 44 H CB -0.166 29.652 29.762 0.094 0.000 1.394 44 H HN 0.770 nan 8.280 nan 0.000 0.568 45 T N 0.209 114.921 114.554 0.264 0.000 2.849 45 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 45 T C 1.230 176.054 174.700 0.208 0.000 1.066 45 T CA 1.539 63.779 62.100 0.234 0.000 1.130 45 T CB -0.138 68.697 68.868 -0.054 0.000 0.864 45 T HN 0.455 nan 8.240 nan 0.000 0.481 46 D N 0.516 121.033 120.400 0.194 0.000 2.194 46 D HA 0.040 4.680 4.640 -0.001 0.000 0.204 46 D C 1.990 178.269 176.300 -0.035 0.000 0.964 46 D CA 0.316 54.439 54.000 0.205 0.000 0.846 46 D CB -0.302 40.668 40.800 0.284 0.000 0.962 46 D HN 0.237 nan 8.370 nan 0.000 0.490 47 L N 0.862 121.911 121.223 -0.289 0.000 2.042 47 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 47 L C 2.143 178.718 176.870 -0.491 0.000 1.076 47 L CA 1.720 56.270 54.840 -0.485 0.000 0.749 47 L CB -0.373 41.381 42.059 -0.507 0.000 0.893 47 L HN 0.150 nan 8.230 nan 0.000 0.432 48 H N -1.434 117.417 119.070 -0.365 0.000 2.470 48 H HA 0.081 4.637 4.556 -0.001 0.000 0.289 48 H C 2.096 177.280 175.328 -0.241 0.000 1.033 48 H CA 0.943 56.658 56.048 -0.555 0.000 1.331 48 H CB 0.070 28.940 29.762 -1.487 0.000 1.414 48 H HN 0.491 nan 8.280 nan 0.000 0.545 49 A N 1.184 124.086 122.820 0.137 0.000 1.858 49 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 49 A C 2.259 179.913 177.584 0.117 0.000 1.190 49 A CA 1.459 53.568 52.037 0.121 0.000 0.617 49 A CB -1.076 18.096 19.000 0.286 0.000 0.827 49 A HN 0.524 nan 8.150 nan 0.000 0.443 50 W N 0.544 121.729 121.300 -0.191 0.000 2.355 50 W HA -0.183 4.476 4.660 -0.001 0.000 0.309 50 W C 2.133 178.434 176.519 -0.364 0.000 1.206 50 W CA 1.959 58.940 57.345 -0.606 0.000 1.284 50 W CB -0.846 28.265 29.460 -0.582 0.000 1.145 50 W HN 0.609 nan 8.180 nan 0.000 0.502 51 H N -1.139 117.639 119.070 -0.486 0.000 2.495 51 H HA 0.095 4.651 4.556 -0.001 0.000 0.287 51 H C 1.766 176.869 175.328 -0.375 0.000 1.033 51 H CA 0.529 56.144 56.048 -0.721 0.000 1.307 51 H CB -0.380 28.950 29.762 -0.721 0.000 1.401 51 H HN 0.199 nan 8.280 nan 0.000 0.555 52 G N 1.185 109.942 108.800 -0.070 0.000 2.198 52 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.257 52 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.257 52 G C 0.428 175.363 174.900 0.058 0.000 1.042 52 G CA 0.651 45.770 45.100 0.032 0.000 0.791 52 G HN 0.388 nan 8.290 nan 0.000 0.502 53 D N -0.780 119.633 120.400 0.022 0.000 2.085 53 D HA -0.010 4.629 4.640 -0.001 0.000 0.199 53 D C 1.580 177.995 176.300 0.191 0.000 0.981 53 D CA 0.540 54.567 54.000 0.046 0.000 0.834 53 D CB -0.019 40.788 40.800 0.011 0.000 0.992 53 D HN 0.449 nan 8.370 nan 0.000 0.457 54 W N 0.982 122.442 121.300 0.266 0.000 2.186 54 W HA 0.025 4.685 4.660 -0.001 0.000 0.355 54 W C -1.076 175.543 176.519 0.167 0.000 1.293 54 W CA -1.503 55.961 57.345 0.199 0.000 1.316 54 W CB -1.153 28.440 29.460 0.222 0.000 1.212 54 W HN 0.047 nan 8.180 nan 0.000 0.610 55 P HA -0.080 nan 4.420 nan 0.000 0.216 55 P C 0.219 177.637 177.300 0.195 0.000 1.153 55 P CA 1.514 64.735 63.100 0.203 0.000 0.848 55 P CB 0.253 32.022 31.700 0.114 0.000 0.787 56 L N -0.029 121.329 121.223 0.226 0.000 2.334 56 L HA 0.446 4.785 4.340 -0.001 0.000 0.270 56 L C -2.057 175.002 176.870 0.315 0.000 1.018 56 L CA -2.473 52.491 54.840 0.206 0.000 0.811 56 L CB 0.918 43.056 42.059 0.131 0.000 1.271 56 L HN -0.150 nan 8.230 nan 0.000 0.443 57 P HA 0.118 nan 4.420 nan 0.000 0.272 57 P C -0.575 176.898 177.300 0.287 0.000 1.223 57 P CA -0.302 62.937 63.100 0.233 0.000 0.784 57 P CB 0.856 32.644 31.700 0.146 0.000 0.923 58 V N -0.670 119.329 119.914 0.141 0.000 3.336 58 V HA 0.314 4.434 4.120 -0.001 0.000 0.304 58 V C 0.620 176.736 176.094 0.036 0.000 1.073 58 V CA -0.580 61.712 62.300 -0.013 0.000 1.074 58 V CB 0.164 31.909 31.823 -0.130 0.000 1.161 58 V HN 0.536 nan 8.190 nan 0.000 0.460 59 K N 1.631 122.025 120.400 -0.010 0.000 2.356 59 K HA 0.453 4.772 4.320 -0.001 0.000 0.243 59 K C -1.133 175.403 176.600 -0.106 0.000 1.072 59 K CA -0.396 55.873 56.287 -0.029 0.000 1.014 59 K CB 0.128 32.616 32.500 -0.019 0.000 1.523 59 K HN 0.719 nan 8.250 nan 0.000 0.455 60 L N 5.328 126.498 121.223 -0.088 0.000 2.305 60 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 60 L C -1.567 175.249 176.870 -0.090 0.000 1.085 60 L CA -1.955 52.799 54.840 -0.143 0.000 0.813 60 L CB 0.710 42.742 42.059 -0.045 0.000 1.157 60 L HN 0.472 nan 8.230 nan 0.000 0.436 61 P HA 0.234 nan 4.420 nan 0.000 0.276 61 P C -1.089 175.971 177.300 -0.400 0.000 1.235 61 P CA -0.404 62.482 63.100 -0.357 0.000 0.772 61 P CB 1.617 33.096 31.700 -0.370 0.000 0.871 62 L N 4.372 125.210 121.223 -0.641 0.000 2.381 62 L HA 0.323 4.663 4.340 -0.001 0.000 0.274 62 L C -0.762 175.813 176.870 -0.492 0.000 0.988 62 L CA -0.846 53.664 54.840 -0.551 0.000 0.824 62 L CB 2.161 43.857 42.059 -0.604 0.000 1.263 62 L HN 0.104 nan 8.230 nan 0.000 0.410 63 V N 5.451 125.256 119.914 -0.183 0.000 2.408 63 V HA 0.557 4.676 4.120 -0.001 0.000 0.267 63 V C 1.126 177.286 176.094 0.110 0.000 1.047 63 V CA 0.042 62.339 62.300 -0.006 0.000 0.937 63 V CB 0.426 32.270 31.823 0.035 0.000 0.999 63 V HN 0.918 nan 8.190 nan 0.000 0.472 64 G N 3.022 112.009 108.800 0.312 0.000 2.553 64 G HA2 0.589 4.549 3.960 -0.001 0.000 0.278 64 G HA3 0.589 4.549 3.960 -0.001 0.000 0.278 64 G C 0.314 175.165 174.900 -0.081 0.000 1.349 64 G CA 0.005 45.338 45.100 0.390 0.000 1.037 64 G HN 1.705 nan 8.290 nan 0.000 0.508 65 G N -1.443 107.073 108.800 -0.473 0.000 3.055 65 G HA2 0.272 4.232 3.960 -0.001 0.000 0.686 65 G HA3 0.272 4.232 3.960 -0.001 0.000 0.686 65 G C -0.185 174.569 174.900 -0.244 0.000 1.087 65 G CA 0.280 44.664 45.100 -1.193 0.000 0.779 65 G HN 1.914 nan 8.290 nan 0.000 0.599 66 H N 0.236 119.176 119.070 -0.216 0.000 2.904 66 H HA 0.381 4.937 4.556 -0.001 0.000 0.242 66 H C -0.004 175.328 175.328 0.006 0.000 1.193 66 H CA 0.158 56.212 56.048 0.009 0.000 0.946 66 H CB 0.399 30.335 29.762 0.290 0.000 2.135 66 H HN 0.581 nan 8.280 nan 0.000 0.652 67 E N 1.046 121.059 120.200 -0.311 0.000 4.170 67 E HA 0.299 4.648 4.350 -0.001 0.000 0.215 67 E C -0.121 176.415 176.600 -0.108 0.000 1.119 67 E CA -0.482 55.790 56.400 -0.214 0.000 1.396 67 E CB 1.188 30.730 29.700 -0.263 0.000 1.182 67 E HN 0.498 nan 8.360 nan 0.000 0.438 68 G N 0.880 109.629 108.800 -0.084 0.000 2.335 68 G HA2 0.544 4.504 3.960 -0.001 0.000 0.314 68 G HA3 0.544 4.504 3.960 -0.001 0.000 0.314 68 G C -0.333 174.543 174.900 -0.040 0.000 1.129 68 G CA -0.385 44.682 45.100 -0.055 0.000 0.912 68 G HN 0.248 nan 8.290 nan 0.000 0.443 69 A N 1.921 124.728 122.820 -0.022 0.000 2.290 69 A HA 0.963 5.283 4.320 -0.001 0.000 0.310 69 A C 0.617 178.160 177.584 -0.068 0.000 1.202 69 A CA 0.155 52.170 52.037 -0.035 0.000 0.837 69 A CB 1.263 20.241 19.000 -0.037 0.000 1.139 69 A HN 1.511 nan 8.150 nan 0.000 0.509 70 G N -0.335 108.409 108.800 -0.093 0.000 2.706 70 G HA2 0.636 4.596 3.960 -0.001 0.000 0.307 70 G HA3 0.636 4.596 3.960 -0.001 0.000 0.307 70 G C -1.062 173.807 174.900 -0.051 0.000 1.307 70 G CA 0.189 45.218 45.100 -0.119 0.000 0.790 70 G HN 1.680 nan 8.290 nan 0.000 0.503 71 V N -1.283 118.630 119.914 -0.001 0.000 2.448 71 V HA 0.686 4.806 4.120 -0.001 0.000 0.295 71 V C 0.181 176.321 176.094 0.076 0.000 1.025 71 V CA -1.095 61.292 62.300 0.146 0.000 0.859 71 V CB 1.234 33.164 31.823 0.179 0.000 0.988 71 V HN 0.607 nan 8.190 nan 0.000 0.431 72 V N 4.670 124.641 119.914 0.095 0.000 2.450 72 V HA 0.049 4.168 4.120 -0.001 0.000 0.281 72 V C 0.971 177.106 176.094 0.068 0.000 1.019 72 V CA 0.747 63.060 62.300 0.021 0.000 1.062 72 V CB 1.217 33.036 31.823 -0.008 0.000 0.979 72 V HN 0.833 nan 8.190 nan 0.000 0.477 73 V N 4.569 124.519 119.914 0.061 0.000 3.477 73 V HA 0.632 4.752 4.120 -0.001 0.000 0.297 73 V C 0.705 176.842 176.094 0.071 0.000 1.433 73 V CA 0.988 63.344 62.300 0.094 0.000 1.052 73 V CB 0.305 32.224 31.823 0.160 0.000 0.895 73 V HN 0.990 nan 8.190 nan 0.000 0.438 74 G N 0.973 109.796 108.800 0.038 0.000 2.442 74 G HA2 0.536 4.495 3.960 -0.001 0.000 0.296 74 G HA3 0.536 4.495 3.960 -0.001 0.000 0.296 74 G C -1.262 173.630 174.900 -0.014 0.000 1.564 74 G CA -0.233 44.878 45.100 0.018 0.000 0.828 74 G HN 0.348 nan 8.290 nan 0.000 0.571 75 M N 0.739 120.334 119.600 -0.009 0.000 2.622 75 M HA 0.823 5.303 4.480 -0.001 0.000 0.276 75 M C 0.206 176.501 176.300 -0.009 0.000 1.265 75 M CA -0.720 54.563 55.300 -0.027 0.000 0.850 75 M CB 1.717 34.302 32.600 -0.025 0.000 1.720 75 M HN 1.082 nan 8.290 nan 0.000 0.465 76 G N 0.370 109.162 108.800 -0.013 0.000 2.616 76 G HA2 0.260 4.220 3.960 -0.001 0.000 0.268 76 G HA3 0.260 4.220 3.960 -0.001 0.000 0.268 76 G C 0.122 175.032 174.900 0.017 0.000 1.213 76 G CA -0.338 44.763 45.100 0.001 0.000 0.926 76 G HN 0.942 nan 8.290 nan 0.000 0.523 77 E N -0.282 119.928 120.200 0.018 0.000 2.072 77 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 77 E C 2.267 178.888 176.600 0.035 0.000 0.985 77 E CA 0.707 57.123 56.400 0.025 0.000 0.801 77 E CB -0.051 29.660 29.700 0.019 0.000 0.750 77 E HN 0.539 nan 8.360 nan 0.000 0.452 78 N N 0.633 119.353 118.700 0.034 0.000 2.104 78 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 78 N C 0.463 176.013 175.510 0.066 0.000 1.024 78 N CA 0.390 53.466 53.050 0.044 0.000 0.853 78 N CB 0.040 38.550 38.487 0.039 0.000 1.008 78 N HN -0.062 nan 8.380 nan 0.000 0.424 79 V N 2.588 122.546 119.914 0.074 0.000 2.726 79 V HA -0.137 3.982 4.120 -0.001 0.000 0.304 79 V C 0.194 176.382 176.094 0.157 0.000 1.115 79 V CA 1.057 63.432 62.300 0.124 0.000 1.264 79 V CB -0.053 31.829 31.823 0.098 0.000 0.867 79 V HN 0.239 nan 8.190 nan 0.000 0.498 80 K N 2.765 123.287 120.400 0.203 0.000 2.375 80 K HA 0.673 4.992 4.320 -0.001 0.000 0.249 80 K C 0.819 177.537 176.600 0.196 0.000 0.942 80 K CA -0.338 56.047 56.287 0.164 0.000 0.806 80 K CB 1.934 34.497 32.500 0.106 0.000 1.227 80 K HN 0.862 nan 8.250 nan 0.000 0.430 81 G N 0.854 109.720 108.800 0.111 0.000 2.155 81 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.257 81 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.257 81 G C -0.956 173.922 174.900 -0.037 0.000 0.983 81 G CA 0.156 45.257 45.100 0.002 0.000 0.676 81 G HN 0.559 nan 8.290 nan 0.000 0.528 82 W N 0.125 121.498 121.300 0.122 0.000 2.656 82 W HA 0.682 5.342 4.660 -0.000 0.000 0.327 82 W C 0.269 176.832 176.519 0.073 0.000 1.041 82 W CA -0.994 56.423 57.345 0.120 0.000 1.229 82 W CB 1.479 30.986 29.460 0.079 0.000 1.397 82 W HN -0.104 nan 8.180 nan 0.000 0.479 83 K N 3.714 124.332 120.400 0.364 0.000 2.259 83 K HA 0.484 4.804 4.320 -0.001 0.000 0.252 83 K C -0.340 176.398 176.600 0.230 0.000 0.936 83 K CA -1.104 55.316 56.287 0.223 0.000 0.810 83 K CB 2.292 34.870 32.500 0.131 0.000 1.143 83 K HN 0.391 nan 8.250 nan 0.000 0.427 84 I N 1.456 122.118 120.570 0.154 0.000 2.775 84 I HA -0.175 3.995 4.170 -0.001 0.000 0.290 84 I C 1.390 177.579 176.117 0.120 0.000 1.203 84 I CA 1.574 62.948 61.300 0.124 0.000 1.433 84 I CB 0.242 38.294 38.000 0.087 0.000 1.354 84 I HN 1.069 nan 8.210 nan 0.000 0.579 85 G N 3.811 112.688 108.800 0.129 0.000 2.217 85 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.246 85 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.246 85 G C 0.045 175.022 174.900 0.129 0.000 0.990 85 G CA -0.228 44.943 45.100 0.118 0.000 0.627 85 G HN 0.598 nan 8.290 nan 0.000 0.522 86 D N 0.500 121.022 120.400 0.203 0.000 2.414 86 D HA 0.424 5.064 4.640 -0.001 0.000 0.242 86 D C 0.521 177.070 176.300 0.416 0.000 1.129 86 D CA 0.012 54.173 54.000 0.269 0.000 0.885 86 D CB 0.242 41.313 40.800 0.452 0.000 1.198 86 D HN 0.126 nan 8.370 nan 0.000 0.437 87 Y N 0.552 120.985 120.300 0.222 0.000 2.346 87 Y HA 0.447 4.997 4.550 -0.001 0.000 0.330 87 Y C 0.721 176.790 175.900 0.281 0.000 1.178 87 Y CA -1.295 56.918 58.100 0.189 0.000 1.331 87 Y CB 0.556 39.101 38.460 0.143 0.000 1.253 87 Y HN 0.279 nan 8.280 nan 0.000 0.529 88 A N 1.274 124.279 122.820 0.309 0.000 2.498 88 A HA 0.828 5.148 4.320 -0.001 0.000 0.298 88 A C -0.403 177.234 177.584 0.089 0.000 1.075 88 A CA -0.281 51.890 52.037 0.223 0.000 0.714 88 A CB 1.455 20.404 19.000 -0.084 0.000 1.299 88 A HN 0.841 nan 8.150 nan 0.000 0.407 89 G N 0.489 109.341 108.800 0.086 0.000 2.544 89 G HA2 0.573 4.533 3.960 -0.001 0.000 0.313 89 G HA3 0.573 4.533 3.960 -0.001 0.000 0.313 89 G C -0.912 173.988 174.900 -0.001 0.000 1.316 89 G CA -0.403 44.717 45.100 0.034 0.000 0.944 89 G HN 0.614 nan 8.290 nan 0.000 0.489 90 I N 2.137 122.688 120.570 -0.031 0.000 2.312 90 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 90 I C 0.394 176.510 176.117 -0.001 0.000 1.008 90 I CA -0.428 60.845 61.300 -0.045 0.000 1.226 90 I CB 1.513 39.462 38.000 -0.085 0.000 1.371 90 I HN 0.308 nan 8.210 nan 0.000 0.468 91 K N 4.063 124.486 120.400 0.037 0.000 2.502 91 K HA 0.287 4.606 4.320 -0.001 0.000 0.256 91 K C 0.721 177.462 176.600 0.234 0.000 1.053 91 K CA -0.582 55.778 56.287 0.121 0.000 1.002 91 K CB 1.001 33.562 32.500 0.101 0.000 1.384 91 K HN 0.582 nan 8.250 nan 0.000 0.537 92 W N 1.043 122.386 121.300 0.072 0.000 2.354 92 W HA -0.093 4.567 4.660 -0.001 0.000 0.315 92 W C 0.188 176.688 176.519 -0.030 0.000 1.206 92 W CA 0.730 58.087 57.345 0.019 0.000 1.290 92 W CB 0.068 29.472 29.460 -0.092 0.000 1.152 92 W HN 0.262 nan 8.180 nan 0.000 0.489 93 L N 2.955 124.130 121.223 -0.080 0.000 2.312 93 L HA 0.070 4.409 4.340 -0.001 0.000 0.287 93 L C 1.087 177.895 176.870 -0.103 0.000 1.091 93 L CA 0.295 55.020 54.840 -0.191 0.000 0.846 93 L CB 0.167 42.161 42.059 -0.108 0.000 1.219 93 L HN -0.013 nan 8.230 nan 0.000 0.439 94 N N 2.844 121.459 118.700 -0.142 0.000 2.080 94 N HA 0.007 4.747 4.740 -0.001 0.000 0.189 94 N C 0.515 175.990 175.510 -0.060 0.000 1.036 94 N CA 1.128 54.106 53.050 -0.121 0.000 0.846 94 N CB 0.385 38.751 38.487 -0.201 0.000 1.015 94 N HN 0.719 nan 8.380 nan 0.000 0.423 95 G N -1.350 107.429 108.800 -0.035 0.000 2.645 95 G HA2 0.493 4.453 3.960 -0.001 0.000 0.292 95 G HA3 0.493 4.453 3.960 -0.001 0.000 0.292 95 G C -1.690 173.218 174.900 0.013 0.000 1.415 95 G CA -0.085 45.018 45.100 0.006 0.000 0.785 95 G HN 0.335 nan 8.290 nan 0.000 0.483 96 S N -2.618 113.105 115.700 0.038 0.000 2.615 96 S HA 0.340 4.810 4.470 -0.001 0.000 0.269 96 S C 1.229 175.874 174.600 0.074 0.000 1.161 96 S CA 0.108 58.343 58.200 0.058 0.000 0.817 96 S CB 0.802 64.037 63.200 0.059 0.000 1.131 96 S HN 2.162 nan 8.310 nan 0.000 0.467 97 C N 0.714 120.079 119.300 0.108 0.000 2.409 97 C HA 0.101 4.561 4.460 -0.001 0.000 0.284 97 C C 1.839 176.874 174.990 0.075 0.000 1.354 97 C CA 0.772 59.849 59.018 0.099 0.000 1.787 97 C CB -1.745 26.100 27.740 0.175 0.000 1.900 97 C HN 0.821 nan 8.230 nan 0.000 0.520 98 M N -0.718 118.929 119.600 0.078 0.000 2.612 98 M HA -0.261 4.219 4.480 -0.001 0.000 0.194 98 M C 0.463 176.797 176.300 0.057 0.000 0.530 98 M CA 1.248 56.587 55.300 0.065 0.000 0.548 98 M CB -2.369 30.265 32.600 0.056 0.000 2.013 98 M HN 0.969 nan 8.290 nan 0.000 0.711 99 A N -0.506 122.354 122.820 0.067 0.000 2.709 99 A HA 0.502 4.821 4.320 -0.001 0.000 0.241 99 A C 0.029 177.649 177.584 0.060 0.000 0.879 99 A CA 0.198 52.268 52.037 0.054 0.000 1.120 99 A CB 0.030 19.061 19.000 0.051 0.000 1.226 99 A HN 0.933 nan 8.150 nan 0.000 0.468 100 C N -2.880 116.455 119.300 0.059 0.000 3.171 100 C HA 0.699 5.158 4.460 -0.001 0.000 0.308 100 C C 1.345 176.316 174.990 -0.033 0.000 1.334 100 C CA -0.106 58.935 59.018 0.038 0.000 1.473 100 C CB 0.990 28.798 27.740 0.114 0.000 1.866 100 C HN 0.645 nan 8.230 nan 0.000 0.465 101 E N -0.150 119.956 120.200 -0.158 0.000 2.095 101 E HA -0.287 4.063 4.350 -0.001 0.000 0.212 101 E C 1.405 177.822 176.600 -0.305 0.000 1.044 101 E CA 2.752 58.956 56.400 -0.326 0.000 0.857 101 E CB -0.256 29.069 29.700 -0.626 0.000 0.764 101 E HN 0.843 nan 8.360 nan 0.000 0.462 102 Y N -0.246 120.062 120.300 0.012 0.000 2.163 102 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 102 Y C 2.777 178.692 175.900 0.025 0.000 1.136 102 Y CA 0.938 59.048 58.100 0.016 0.000 1.147 102 Y CB -0.895 37.572 38.460 0.010 0.000 0.987 102 Y HN 0.213 nan 8.280 nan 0.000 0.509 103 C N 0.398 119.797 119.300 0.165 0.000 2.401 103 C HA -0.214 4.246 4.460 -0.001 0.000 0.276 103 C C 2.460 177.492 174.990 0.070 0.000 1.233 103 C CA 1.433 60.516 59.018 0.108 0.000 1.753 103 C CB -0.964 26.832 27.740 0.094 0.000 2.029 103 C HN 0.579 nan 8.230 nan 0.000 0.478 104 E N 0.004 120.228 120.200 0.041 0.000 2.347 104 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 104 E C 1.430 178.044 176.600 0.023 0.000 1.008 104 E CA 0.703 57.117 56.400 0.023 0.000 0.852 104 E CB -0.047 29.651 29.700 -0.002 0.000 0.783 104 E HN 0.656 nan 8.360 nan 0.000 0.505 105 L N -0.562 120.680 121.223 0.030 0.000 2.667 105 L HA 0.248 4.587 4.340 -0.001 0.000 0.232 105 L C 1.200 178.103 176.870 0.055 0.000 1.138 105 L CA 0.097 54.957 54.840 0.034 0.000 0.921 105 L CB 0.481 42.556 42.059 0.025 0.000 1.180 105 L HN 0.206 nan 8.230 nan 0.000 0.487 106 G N 0.542 109.380 108.800 0.064 0.000 2.148 106 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.254 106 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.254 106 G C 0.254 175.205 174.900 0.086 0.000 0.981 106 G CA 0.384 45.527 45.100 0.071 0.000 0.670 106 G HN 0.614 nan 8.290 nan 0.000 0.528 107 N N 0.773 119.539 118.700 0.109 0.000 2.546 107 N HA 0.220 4.959 4.740 -0.001 0.000 0.286 107 N C 1.565 177.167 175.510 0.153 0.000 1.259 107 N CA 0.199 53.332 53.050 0.139 0.000 0.939 107 N CB 0.172 38.770 38.487 0.185 0.000 1.243 107 N HN 0.644 nan 8.380 nan 0.000 0.511 108 E N 0.062 120.332 120.200 0.117 0.000 2.265 108 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 108 E C 1.158 177.800 176.600 0.071 0.000 0.996 108 E CA 0.801 57.260 56.400 0.098 0.000 0.832 108 E CB -0.141 29.604 29.700 0.075 0.000 0.756 108 E HN 0.225 nan 8.360 nan 0.000 0.491 109 S N 2.417 118.167 115.700 0.085 0.000 2.378 109 S HA -0.227 4.243 4.470 -0.001 0.000 0.229 109 S C 1.418 176.081 174.600 0.104 0.000 1.052 109 S CA 2.033 60.318 58.200 0.141 0.000 1.084 109 S CB -0.490 62.881 63.200 0.284 0.000 0.950 109 S HN 0.379 nan 8.310 nan 0.000 0.440 110 N N 0.294 119.008 118.700 0.023 0.000 2.515 110 N HA 0.115 4.855 4.740 -0.001 0.000 0.191 110 N C 0.095 175.414 175.510 -0.319 0.000 1.182 110 N CA 0.042 52.969 53.050 -0.205 0.000 0.879 110 N CB -0.588 37.698 38.487 -0.334 0.000 0.984 110 N HN 0.407 nan 8.380 nan 0.000 0.453 111 C N 1.717 120.966 119.300 -0.084 0.000 2.648 111 C HA 0.128 4.587 4.460 -0.001 0.000 0.419 111 C C -0.645 174.283 174.990 -0.104 0.000 1.352 111 C CA -1.449 57.560 59.018 -0.016 0.000 1.816 111 C CB 0.335 28.110 27.740 0.058 0.000 2.598 111 C HN 0.360 nan 8.230 nan 0.000 0.598 112 P HA -0.094 nan 4.420 nan 0.000 0.220 112 P C 0.288 177.319 177.300 -0.449 0.000 1.144 112 P CA 1.591 64.505 63.100 -0.310 0.000 0.800 112 P CB -0.103 31.371 31.700 -0.376 0.000 0.772 113 H N -1.769 117.304 119.070 0.005 0.000 2.591 113 H HA 0.481 5.037 4.556 -0.001 0.000 0.241 113 H C 0.163 175.483 175.328 -0.013 0.000 1.292 113 H CA -1.030 55.017 56.048 -0.000 0.000 1.022 113 H CB 0.026 29.795 29.762 0.012 0.000 1.875 113 H HN 0.005 nan 8.280 nan 0.000 0.570 114 A N 1.035 123.871 122.820 0.026 0.000 2.477 114 A HA 0.125 4.444 4.320 -0.001 0.000 0.246 114 A C 0.022 177.582 177.584 -0.040 0.000 1.078 114 A CA 0.010 52.033 52.037 -0.024 0.000 0.770 114 A CB 0.159 19.111 19.000 -0.081 0.000 1.011 114 A HN 0.349 nan 8.150 nan 0.000 0.494 115 D N 2.145 122.516 120.400 -0.048 0.000 2.441 115 D HA 0.479 5.119 4.640 -0.001 0.000 0.231 115 D C -0.850 175.371 176.300 -0.131 0.000 1.073 115 D CA -0.021 53.960 54.000 -0.032 0.000 0.850 115 D CB 0.423 41.253 40.800 0.051 0.000 1.062 115 D HN 0.394 nan 8.370 nan 0.000 0.524 116 L N 2.979 124.070 121.223 -0.220 0.000 2.265 116 L HA 0.362 4.701 4.340 -0.001 0.000 0.289 116 L C 0.457 177.149 176.870 -0.297 0.000 1.033 116 L CA -0.820 53.706 54.840 -0.523 0.000 0.814 116 L CB 1.488 42.967 42.059 -0.966 0.000 1.203 116 L HN 0.283 nan 8.230 nan 0.000 0.423 117 S N 2.239 117.791 115.700 -0.247 0.000 2.563 117 S HA 0.141 4.611 4.470 -0.001 0.000 0.294 117 S C 1.133 175.815 174.600 0.136 0.000 1.279 117 S CA 0.694 58.871 58.200 -0.038 0.000 1.069 117 S CB 0.526 63.738 63.200 0.020 0.000 0.828 117 S HN 1.051 nan 8.310 nan 0.000 0.497 118 G N 1.794 110.690 108.800 0.159 0.000 2.198 118 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 118 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 118 G C -0.018 175.086 174.900 0.340 0.000 1.025 118 G CA 0.873 46.116 45.100 0.237 0.000 0.769 118 G HN 0.786 nan 8.290 nan 0.000 0.507 119 Y N -1.495 118.887 120.300 0.137 0.000 3.341 119 Y HA 0.163 4.713 4.550 -0.001 0.000 0.179 119 Y C 2.498 178.448 175.900 0.084 0.000 0.929 119 Y CA 1.675 59.867 58.100 0.154 0.000 1.758 119 Y CB 0.039 38.552 38.460 0.089 0.000 1.446 119 Y HN 0.459 nan 8.280 nan 0.000 0.337 120 T N -2.039 112.671 114.554 0.261 0.000 3.060 120 T HA 0.224 4.574 4.350 -0.001 0.000 0.249 120 T C -0.080 174.676 174.700 0.094 0.000 1.079 120 T CA 0.417 62.605 62.100 0.146 0.000 1.013 120 T CB -0.283 68.644 68.868 0.099 0.000 0.975 120 T HN 0.357 nan 8.240 nan 0.000 0.518 121 H N 0.522 119.601 119.070 0.014 0.000 2.856 121 H HA 0.359 4.915 4.556 -0.001 0.000 0.355 121 H C -1.283 174.040 175.328 -0.008 0.000 1.079 121 H CA -1.002 55.039 56.048 -0.012 0.000 1.240 121 H CB 1.172 30.918 29.762 -0.028 0.000 1.701 121 H HN 0.017 nan 8.280 nan 0.000 0.527 122 D N 3.157 123.700 120.400 0.238 0.000 2.520 122 D HA 0.026 4.666 4.640 -0.001 0.000 0.243 122 D C 0.790 177.173 176.300 0.137 0.000 1.160 122 D CA 0.855 54.940 54.000 0.142 0.000 0.877 122 D CB 1.191 42.039 40.800 0.079 0.000 1.150 122 D HN 0.690 nan 8.370 nan 0.000 0.494 123 G N 0.675 109.512 108.800 0.063 0.000 2.829 123 G HA2 0.176 4.135 3.960 -0.001 0.000 0.173 123 G HA3 0.176 4.135 3.960 -0.001 0.000 0.173 123 G C 0.822 175.691 174.900 -0.051 0.000 1.476 123 G CA -0.030 45.062 45.100 -0.013 0.000 1.072 123 G HN 0.405 nan 8.290 nan 0.000 0.577 124 S N -0.882 114.728 115.700 -0.149 0.000 2.605 124 S HA 0.230 4.700 4.470 -0.001 0.000 0.217 124 S C 0.136 174.733 174.600 -0.005 0.000 0.958 124 S CA -0.233 57.896 58.200 -0.118 0.000 0.919 124 S CB -0.110 62.999 63.200 -0.151 0.000 0.780 124 S HN 0.157 nan 8.310 nan 0.000 0.507 125 F N 3.917 123.914 119.950 0.079 0.000 2.752 125 F HA 0.444 4.970 4.527 -0.001 0.000 0.332 125 F C 0.796 176.630 175.800 0.058 0.000 1.188 125 F CA -1.254 56.790 58.000 0.073 0.000 1.296 125 F CB -1.043 38.016 39.000 0.098 0.000 1.526 125 F HN 0.502 nan 8.300 nan 0.000 0.576 126 Q N -2.058 117.863 119.800 0.202 0.000 2.702 126 Q HA 0.292 4.631 4.340 -0.001 0.000 0.289 126 Q C -0.138 175.901 176.000 0.064 0.000 0.923 126 Q CA -0.845 55.035 55.803 0.128 0.000 0.787 126 Q CB 1.367 30.168 28.738 0.105 0.000 1.476 126 Q HN 0.113 nan 8.270 nan 0.000 0.402 127 Q N -0.387 119.447 119.800 0.057 0.000 2.083 127 Q HA 0.065 4.405 4.340 -0.001 0.000 0.198 127 Q C -0.635 175.203 176.000 -0.271 0.000 0.969 127 Q CA 1.422 57.184 55.803 -0.068 0.000 0.838 127 Q CB 0.373 29.138 28.738 0.045 0.000 0.900 127 Q HN 0.531 nan 8.270 nan 0.000 0.436 128 Y N -1.293 119.004 120.300 -0.006 0.000 2.425 128 Y HA 0.676 5.225 4.550 -0.001 0.000 0.344 128 Y C -0.542 175.349 175.900 -0.014 0.000 0.969 128 Y CA -0.948 57.142 58.100 -0.016 0.000 1.052 128 Y CB 2.054 40.504 38.460 -0.016 0.000 1.215 128 Y HN -0.060 nan 8.280 nan 0.000 0.451 129 A N 1.066 123.947 122.820 0.101 0.000 2.527 129 A HA 0.871 5.190 4.320 -0.001 0.000 0.293 129 A C -0.613 176.981 177.584 0.018 0.000 1.117 129 A CA -0.677 51.388 52.037 0.046 0.000 0.723 129 A CB 1.316 20.309 19.000 -0.012 0.000 1.313 129 A HN 0.682 nan 8.150 nan 0.000 0.411 130 T N -1.572 112.994 114.554 0.020 0.000 2.932 130 T HA 0.907 5.256 4.350 -0.001 0.000 0.289 130 T C -0.360 174.271 174.700 -0.115 0.000 1.039 130 T CA -0.148 61.950 62.100 -0.004 0.000 1.024 130 T CB 1.737 70.652 68.868 0.079 0.000 1.090 130 T HN 2.341 nan 8.240 nan 0.000 0.496 131 A N 1.327 124.063 122.820 -0.140 0.000 2.582 131 A HA 0.556 4.876 4.320 -0.001 0.000 0.297 131 A C -0.915 176.584 177.584 -0.142 0.000 1.059 131 A CA -0.944 50.966 52.037 -0.211 0.000 0.705 131 A CB 1.101 19.958 19.000 -0.238 0.000 1.279 131 A HN 1.046 nan 8.150 nan 0.000 0.404 132 D N 2.089 122.438 120.400 -0.085 0.000 2.520 132 D HA 0.334 4.974 4.640 -0.001 0.000 0.243 132 D C 1.418 177.679 176.300 -0.065 0.000 1.160 132 D CA 0.929 54.905 54.000 -0.040 0.000 0.877 132 D CB 0.952 41.754 40.800 0.004 0.000 1.150 132 D HN 0.786 nan 8.370 nan 0.000 0.494 133 A N 3.357 126.130 122.820 -0.078 0.000 1.908 133 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 133 A C 2.249 179.969 177.584 0.227 0.000 1.181 133 A CA 1.392 53.378 52.037 -0.086 0.000 0.627 133 A CB -0.621 18.352 19.000 -0.045 0.000 0.818 133 A HN 0.564 nan 8.150 nan 0.000 0.445 134 V N -0.194 119.827 119.914 0.178 0.000 2.332 134 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 134 V C 2.611 178.819 176.094 0.189 0.000 1.055 134 V CA 2.117 64.538 62.300 0.201 0.000 1.038 134 V CB -0.585 31.316 31.823 0.130 0.000 0.651 134 V HN 0.569 nan 8.190 nan 0.000 0.450 135 Q N -0.611 119.264 119.800 0.125 0.000 2.398 135 Q HA 0.247 4.587 4.340 -0.001 0.000 0.204 135 Q C 1.144 177.213 176.000 0.116 0.000 0.932 135 Q CA 0.609 56.473 55.803 0.102 0.000 0.916 135 Q CB -0.132 28.635 28.738 0.047 0.000 1.024 135 Q HN 0.622 nan 8.270 nan 0.000 0.504 136 A N 1.268 124.158 122.820 0.118 0.000 2.511 136 A HA 0.404 4.723 4.320 -0.001 0.000 0.242 136 A C 0.093 177.808 177.584 0.219 0.000 1.069 136 A CA 0.282 52.378 52.037 0.099 0.000 0.763 136 A CB 0.124 19.076 19.000 -0.080 0.000 1.001 136 A HN 0.245 nan 8.150 nan 0.000 0.498 137 A N 3.220 126.141 122.820 0.168 0.000 2.488 137 A HA 0.379 4.699 4.320 -0.001 0.000 0.249 137 A C 0.230 177.969 177.584 0.257 0.000 1.083 137 A CA -0.223 51.931 52.037 0.195 0.000 0.768 137 A CB -0.254 18.828 19.000 0.137 0.000 1.017 137 A HN 0.835 nan 8.150 nan 0.000 0.496 138 H N 3.288 122.470 119.070 0.186 0.000 2.969 138 H HA 0.182 4.737 4.556 -0.001 0.000 0.269 138 H C -0.255 175.133 175.328 0.101 0.000 1.223 138 H CA 0.106 56.185 56.048 0.052 0.000 1.400 138 H CB 0.230 29.838 29.762 -0.257 0.000 1.500 138 H HN 0.526 nan 8.280 nan 0.000 0.486 139 I N 5.949 126.684 120.570 0.274 0.000 2.533 139 I HA 0.020 4.190 4.170 -0.001 0.000 0.284 139 I C -1.767 174.485 176.117 0.225 0.000 1.109 139 I CA -1.633 59.814 61.300 0.245 0.000 1.412 139 I CB 0.579 38.743 38.000 0.275 0.000 1.396 139 I HN 0.280 nan 8.210 nan 0.000 0.543 140 P HA -0.051 nan 4.420 nan 0.000 0.268 140 P C -0.614 176.747 177.300 0.102 0.000 1.204 140 P CA -0.345 62.817 63.100 0.103 0.000 0.768 140 P CB 0.372 32.121 31.700 0.083 0.000 0.842 141 Q N 2.673 122.467 119.800 -0.011 0.000 2.304 141 Q HA -0.005 4.335 4.340 -0.001 0.000 0.315 141 Q C 0.891 176.876 176.000 -0.024 0.000 1.075 141 Q CA 1.675 57.407 55.803 -0.118 0.000 0.988 141 Q CB -0.538 28.119 28.738 -0.135 0.000 1.146 141 Q HN 0.897 nan 8.270 nan 0.000 0.383 142 G N 3.334 112.136 108.800 0.003 0.000 2.132 142 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.228 142 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.228 142 G C -0.202 174.781 174.900 0.138 0.000 1.000 142 G CA 0.265 45.406 45.100 0.069 0.000 0.693 142 G HN 0.669 nan 8.290 nan 0.000 0.515 143 T N 0.773 115.479 114.554 0.253 0.000 2.794 143 T HA 0.455 4.805 4.350 -0.001 0.000 0.280 143 T C -0.334 174.528 174.700 0.270 0.000 0.987 143 T CA -0.394 61.875 62.100 0.281 0.000 0.993 143 T CB 1.952 71.022 68.868 0.337 0.000 0.939 143 T HN 0.241 nan 8.240 nan 0.000 0.449 144 D N 2.784 123.302 120.400 0.197 0.000 2.382 144 D HA 0.039 4.678 4.640 -0.001 0.000 0.259 144 D C 1.094 177.409 176.300 0.025 0.000 1.224 144 D CA -0.121 53.935 54.000 0.093 0.000 0.894 144 D CB 0.656 41.486 40.800 0.050 0.000 1.127 144 D HN 0.467 nan 8.370 nan 0.000 0.487 145 L N 3.477 124.662 121.223 -0.064 0.000 2.362 145 L HA -0.120 4.220 4.340 -0.001 0.000 0.219 145 L C 2.317 179.083 176.870 -0.173 0.000 1.134 145 L CA 0.819 55.603 54.840 -0.093 0.000 0.807 145 L CB -0.226 41.795 42.059 -0.064 0.000 0.927 145 L HN 0.440 nan 8.230 nan 0.000 0.447 146 A N -0.795 121.758 122.820 -0.446 0.000 1.861 146 A HA -0.117 4.203 4.320 -0.001 0.000 0.212 146 A C 2.212 179.655 177.584 -0.235 0.000 1.199 146 A CA 0.741 52.424 52.037 -0.591 0.000 0.613 146 A CB -0.230 18.234 19.000 -0.893 0.000 0.846 146 A HN 0.280 nan 8.150 nan 0.000 0.446 147 Q N -0.586 119.144 119.800 -0.117 0.000 2.436 147 Q HA -0.001 4.339 4.340 -0.001 0.000 0.209 147 Q C 1.817 177.774 176.000 -0.072 0.000 0.965 147 Q CA 0.947 56.766 55.803 0.027 0.000 0.910 147 Q CB 0.175 29.032 28.738 0.199 0.000 0.980 147 Q HN 0.452 nan 8.270 nan 0.000 0.491 148 V N -0.043 119.742 119.914 -0.214 0.000 3.471 148 V HA 0.075 4.195 4.120 -0.001 0.000 0.258 148 V C 1.898 177.795 176.094 -0.328 0.000 1.192 148 V CA 1.050 63.007 62.300 -0.570 0.000 1.116 148 V CB 0.020 31.620 31.823 -0.372 0.000 0.792 148 V HN 0.246 nan 8.190 nan 0.000 0.459 149 A N 1.801 124.516 122.820 -0.174 0.000 1.877 149 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 149 A C 0.530 178.056 177.584 -0.096 0.000 1.186 149 A CA 1.979 53.957 52.037 -0.098 0.000 0.620 149 A CB -1.855 17.129 19.000 -0.027 0.000 0.822 149 A HN 0.602 nan 8.150 nan 0.000 0.443 150 P HA -0.128 nan 4.420 nan 0.000 0.218 150 P C 1.322 178.589 177.300 -0.054 0.000 1.149 150 P CA 0.808 63.877 63.100 -0.052 0.000 0.817 150 P CB -0.238 31.448 31.700 -0.023 0.000 0.785 151 I N -0.318 120.183 120.570 -0.116 0.000 2.502 151 I HA -0.177 3.993 4.170 -0.001 0.000 0.258 151 I C 2.275 178.362 176.117 -0.050 0.000 1.172 151 I CA 1.087 62.330 61.300 -0.095 0.000 1.430 151 I CB -1.348 36.473 38.000 -0.299 0.000 1.086 151 I HN 0.006 nan 8.210 nan 0.000 0.440 152 L N -0.921 120.263 121.223 -0.064 0.000 2.549 152 L HA -0.191 4.149 4.340 -0.001 0.000 0.229 152 L C 2.232 179.106 176.870 0.007 0.000 1.158 152 L CA 0.432 55.256 54.840 -0.026 0.000 0.842 152 L CB -0.152 41.885 42.059 -0.038 0.000 0.952 152 L HN 0.461 nan 8.230 nan 0.000 0.452 153 C N -1.984 117.318 119.300 0.003 0.000 3.024 153 C HA 0.340 4.799 4.460 -0.001 0.000 0.344 153 C C 2.821 177.825 174.990 0.024 0.000 2.031 153 C CA 0.604 59.642 59.018 0.034 0.000 1.998 153 C CB -0.288 27.481 27.740 0.048 0.000 1.929 153 C HN 0.360 nan 8.230 nan 0.000 0.660 154 A N 0.920 123.759 122.820 0.032 0.000 1.933 154 A HA 0.135 4.455 4.320 -0.001 0.000 0.218 154 A C 2.266 179.879 177.584 0.049 0.000 1.175 154 A CA 2.459 54.524 52.037 0.047 0.000 0.628 154 A CB -1.472 17.569 19.000 0.067 0.000 0.814 154 A HN 0.947 nan 8.150 nan 0.000 0.444 155 G N -0.067 108.771 108.800 0.064 0.000 2.402 155 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 155 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 155 G C 1.491 176.327 174.900 -0.108 0.000 1.162 155 G CA 1.183 46.347 45.100 0.107 0.000 0.777 155 G HN 0.491 nan 8.290 nan 0.000 0.539 156 I N 0.519 121.066 120.570 -0.040 0.000 2.400 156 I HA -0.059 4.110 4.170 -0.001 0.000 0.248 156 I C 2.916 179.018 176.117 -0.025 0.000 1.109 156 I CA 1.092 62.378 61.300 -0.024 0.000 1.425 156 I CB -0.556 37.465 38.000 0.034 0.000 1.094 156 I HN 0.020 nan 8.210 nan 0.000 0.425 157 T N 0.769 115.307 114.554 -0.027 0.000 2.665 157 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 157 T C 2.042 176.715 174.700 -0.045 0.000 1.035 157 T CA 1.593 63.675 62.100 -0.031 0.000 1.151 157 T CB -0.421 68.435 68.868 -0.020 0.000 0.862 157 T HN 0.102 nan 8.240 nan 0.000 0.438 158 V N 0.218 120.097 119.914 -0.057 0.000 2.407 158 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 158 V C 2.019 178.026 176.094 -0.145 0.000 1.055 158 V CA 1.620 63.885 62.300 -0.059 0.000 1.049 158 V CB -0.570 31.263 31.823 0.016 0.000 0.662 158 V HN 0.559 nan 8.190 nan 0.000 0.455 159 Y N 1.376 121.380 120.300 -0.493 0.000 2.184 159 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 159 Y C 2.470 178.244 175.900 -0.209 0.000 1.129 159 Y CA 2.248 60.025 58.100 -0.538 0.000 1.144 159 Y CB -0.335 37.634 38.460 -0.819 0.000 0.995 159 Y HN 0.169 nan 8.280 nan 0.000 0.513 160 K N 1.016 121.273 120.400 -0.239 0.000 2.001 160 K HA -0.183 4.137 4.320 -0.001 0.000 0.214 160 K C 2.272 178.771 176.600 -0.169 0.000 1.050 160 K CA 2.013 58.170 56.287 -0.217 0.000 0.934 160 K CB -1.145 31.314 32.500 -0.070 0.000 0.718 160 K HN 0.368 nan 8.250 nan 0.000 0.443 161 A N 0.670 123.431 122.820 -0.098 0.000 1.927 161 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 161 A C 2.338 179.886 177.584 -0.060 0.000 1.185 161 A CA 2.093 54.097 52.037 -0.055 0.000 0.639 161 A CB -0.910 18.079 19.000 -0.019 0.000 0.820 161 A HN 0.376 nan 8.150 nan 0.000 0.451 162 L N -1.175 120.003 121.223 -0.075 0.000 2.131 162 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 162 L C 2.570 179.403 176.870 -0.061 0.000 1.092 162 L CA 1.594 56.421 54.840 -0.022 0.000 0.759 162 L CB -0.297 41.809 42.059 0.078 0.000 0.903 162 L HN 0.379 nan 8.230 nan 0.000 0.435 163 K N -0.771 119.524 120.400 -0.175 0.000 2.031 163 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 163 K C 2.322 178.873 176.600 -0.080 0.000 1.049 163 K CA 1.323 57.522 56.287 -0.146 0.000 0.939 163 K CB -0.131 32.223 32.500 -0.243 0.000 0.717 163 K HN 0.083 nan 8.250 nan 0.000 0.438 164 S N 1.051 116.704 115.700 -0.078 0.000 2.387 164 S HA -0.197 4.273 4.470 -0.001 0.000 0.230 164 S C 2.046 176.626 174.600 -0.033 0.000 1.035 164 S CA 1.340 59.515 58.200 -0.043 0.000 1.014 164 S CB -0.286 62.894 63.200 -0.033 0.000 0.836 164 S HN 0.450 nan 8.310 nan 0.000 0.466 165 A N 1.419 124.215 122.820 -0.040 0.000 2.131 165 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 165 A C 0.991 178.550 177.584 -0.042 0.000 1.158 165 A CA 1.235 53.248 52.037 -0.039 0.000 0.665 165 A CB -0.753 18.214 19.000 -0.054 0.000 0.795 165 A HN 0.609 nan 8.150 nan 0.000 0.460 166 N N -1.709 116.964 118.700 -0.044 0.000 2.671 166 N HA -0.135 4.605 4.740 -0.001 0.000 0.261 166 N C -0.609 174.885 175.510 -0.026 0.000 1.053 166 N CA 0.696 53.733 53.050 -0.022 0.000 0.732 166 N CB -1.782 36.706 38.487 0.002 0.000 0.887 166 N HN 0.480 nan 8.380 nan 0.000 0.546 167 L N 0.397 121.550 121.223 -0.117 0.000 2.365 167 L HA 0.641 4.981 4.340 -0.001 0.000 0.267 167 L C 0.949 177.755 176.870 -0.105 0.000 1.033 167 L CA -0.891 53.827 54.840 -0.204 0.000 0.802 167 L CB 1.106 42.656 42.059 -0.848 0.000 1.267 167 L HN 0.193 nan 8.230 nan 0.000 0.457 168 M N 0.675 120.121 119.600 -0.256 0.000 2.598 168 M HA 0.567 5.046 4.480 -0.001 0.000 0.317 168 M C -0.196 176.093 176.300 -0.017 0.000 1.179 168 M CA -0.859 54.314 55.300 -0.212 0.000 0.936 168 M CB 1.785 34.077 32.600 -0.515 0.000 1.713 168 M HN 0.579 nan 8.290 nan 0.000 0.460 169 A N 1.057 123.925 122.820 0.080 0.000 2.587 169 A HA 0.385 4.705 4.320 -0.001 0.000 0.235 169 A C 1.293 178.862 177.584 -0.024 0.000 1.044 169 A CA 1.105 53.175 52.037 0.056 0.000 0.754 169 A CB -0.962 18.026 19.000 -0.020 0.000 0.968 169 A HN 1.388 nan 8.150 nan 0.000 0.509 170 G N 1.285 110.085 108.800 0.001 0.000 2.195 170 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.246 170 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.246 170 G C 0.223 175.085 174.900 -0.064 0.000 0.984 170 G CA 0.564 45.627 45.100 -0.061 0.000 0.633 170 G HN 1.109 nan 8.290 nan 0.000 0.525 171 H N -1.187 117.758 119.070 -0.209 0.000 2.562 171 H HA 0.375 4.931 4.556 -0.001 0.000 0.352 171 H C -0.177 175.036 175.328 -0.191 0.000 1.125 171 H CA -0.629 55.151 56.048 -0.446 0.000 1.379 171 H CB 0.585 30.047 29.762 -0.500 0.000 1.464 171 H HN 0.292 nan 8.280 nan 0.000 0.563 172 W N 2.714 124.075 121.300 0.101 0.000 2.287 172 W HA 0.280 4.939 4.660 -0.001 0.000 0.313 172 W C -0.300 176.311 176.519 0.154 0.000 1.267 172 W CA -0.078 57.391 57.345 0.206 0.000 1.201 172 W CB 0.699 30.311 29.460 0.254 0.000 1.196 172 W HN 0.151 nan 8.180 nan 0.000 0.536 173 V N 4.230 124.382 119.914 0.397 0.000 2.540 173 V HA 0.832 4.951 4.120 -0.001 0.000 0.302 173 V C -0.630 175.655 176.094 0.319 0.000 1.035 173 V CA -0.918 61.549 62.300 0.279 0.000 0.873 173 V CB 1.374 33.301 31.823 0.174 0.000 0.992 173 V HN 0.539 nan 8.190 nan 0.000 0.428 174 A N 7.454 130.420 122.820 0.244 0.000 2.303 174 A HA 0.864 5.184 4.320 -0.001 0.000 0.320 174 A C -0.832 176.860 177.584 0.180 0.000 1.192 174 A CA -0.514 51.633 52.037 0.183 0.000 0.821 174 A CB 0.660 19.726 19.000 0.110 0.000 1.188 174 A HN 0.797 nan 8.150 nan 0.000 0.492 175 I N 2.350 123.014 120.570 0.158 0.000 2.406 175 I HA 0.304 4.474 4.170 -0.001 0.000 0.290 175 I C 0.597 176.767 176.117 0.088 0.000 0.999 175 I CA -0.336 61.050 61.300 0.145 0.000 1.124 175 I CB 2.305 40.416 38.000 0.184 0.000 1.289 175 I HN 0.680 nan 8.210 nan 0.000 0.441 176 S N 3.895 119.650 115.700 0.093 0.000 2.537 176 S HA 0.602 5.072 4.470 -0.001 0.000 0.275 176 S C 0.932 175.578 174.600 0.076 0.000 1.272 176 S CA 0.136 58.375 58.200 0.065 0.000 1.050 176 S CB 1.350 64.594 63.200 0.074 0.000 0.961 176 S HN 1.258 nan 8.310 nan 0.000 0.496 177 G N 1.607 110.462 108.800 0.092 0.000 2.147 177 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.244 177 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.244 177 G C 0.856 175.838 174.900 0.137 0.000 1.005 177 G CA 0.070 45.247 45.100 0.128 0.000 0.713 177 G HN 1.636 nan 8.290 nan 0.000 0.515 178 A N -0.506 122.385 122.820 0.119 0.000 2.131 178 A HA 0.386 4.706 4.320 -0.001 0.000 0.220 178 A C 2.552 180.289 177.584 0.254 0.000 1.158 178 A CA 2.172 54.316 52.037 0.178 0.000 0.665 178 A CB -0.334 18.746 19.000 0.133 0.000 0.795 178 A HN 1.829 nan 8.150 nan 0.000 0.460 179 A N -0.971 121.974 122.820 0.208 0.000 2.195 179 A HA 0.478 4.798 4.320 -0.001 0.000 0.210 179 A C 1.224 178.897 177.584 0.148 0.000 1.165 179 A CA 0.754 52.909 52.037 0.197 0.000 0.806 179 A CB -0.239 18.846 19.000 0.142 0.000 0.847 179 A HN 0.772 nan 8.150 nan 0.000 0.482 180 G N -2.105 106.781 108.800 0.143 0.000 2.478 180 G HA2 0.537 4.497 3.960 -0.001 0.000 0.317 180 G HA3 0.537 4.497 3.960 -0.001 0.000 0.317 180 G C 0.781 175.750 174.900 0.115 0.000 1.259 180 G CA 0.003 45.174 45.100 0.119 0.000 0.933 180 G HN 1.236 nan 8.290 nan 0.000 0.478 181 G N 1.645 110.508 108.800 0.106 0.000 3.729 181 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.327 181 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.327 181 G C 1.262 176.228 174.900 0.109 0.000 1.293 181 G CA 0.951 46.112 45.100 0.102 0.000 1.011 181 G HN 0.990 nan 8.290 nan 0.000 0.673 182 L N 2.516 123.803 121.223 0.107 0.000 2.375 182 L HA 0.369 4.709 4.340 -0.001 0.000 0.215 182 L C 3.091 180.041 176.870 0.134 0.000 1.108 182 L CA 1.880 56.787 54.840 0.111 0.000 0.830 182 L CB -0.568 41.544 42.059 0.088 0.000 0.959 182 L HN 0.602 nan 8.230 nan 0.000 0.457 183 G N -0.741 108.143 108.800 0.139 0.000 2.404 183 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.215 183 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.215 183 G C 1.674 176.698 174.900 0.205 0.000 1.174 183 G CA 0.915 46.118 45.100 0.171 0.000 0.780 183 G HN 0.389 nan 8.290 nan 0.000 0.537 184 S N 0.829 116.639 115.700 0.183 0.000 2.374 184 S HA -0.099 4.371 4.470 -0.001 0.000 0.227 184 S C 2.275 176.972 174.600 0.161 0.000 1.037 184 S CA 1.172 59.475 58.200 0.171 0.000 1.024 184 S CB -0.326 62.952 63.200 0.129 0.000 0.861 184 S HN 0.294 nan 8.310 nan 0.000 0.456 185 L N 0.935 122.263 121.223 0.175 0.000 2.072 185 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 185 L C 2.867 179.923 176.870 0.310 0.000 1.079 185 L CA 0.966 55.942 54.840 0.227 0.000 0.752 185 L CB -0.743 41.467 42.059 0.251 0.000 0.906 185 L HN 0.339 nan 8.230 nan 0.000 0.436 186 A N -0.008 122.965 122.820 0.256 0.000 1.883 186 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 186 A C 2.340 180.076 177.584 0.253 0.000 1.186 186 A CA 1.929 54.116 52.037 0.250 0.000 0.624 186 A CB -0.957 18.157 19.000 0.190 0.000 0.822 186 A HN 0.166 nan 8.150 nan 0.000 0.444 187 V N -0.053 120.002 119.914 0.235 0.000 2.282 187 V HA -0.381 3.739 4.120 -0.001 0.000 0.249 187 V C 2.688 178.853 176.094 0.119 0.000 1.057 187 V CA 2.505 64.931 62.300 0.210 0.000 1.032 187 V CB -0.943 31.021 31.823 0.235 0.000 0.645 187 V HN 0.661 nan 8.190 nan 0.000 0.447 188 Q N -1.850 118.002 119.800 0.086 0.000 2.123 188 Q HA -0.168 4.172 4.340 -0.001 0.000 0.199 188 Q C 2.206 178.158 176.000 -0.079 0.000 0.966 188 Q CA 1.803 57.593 55.803 -0.021 0.000 0.845 188 Q CB -0.171 28.529 28.738 -0.063 0.000 0.907 188 Q HN 0.720 nan 8.270 nan 0.000 0.439 189 Y N 0.214 120.496 120.300 -0.031 0.000 2.133 189 Y HA -0.215 4.335 4.550 -0.001 0.000 0.287 189 Y C 2.412 178.238 175.900 -0.124 0.000 1.134 189 Y CA 1.141 59.154 58.100 -0.145 0.000 1.133 189 Y CB -0.600 37.807 38.460 -0.089 0.000 0.987 189 Y HN 0.129 nan 8.280 nan 0.000 0.502 190 A N 0.385 123.313 122.820 0.180 0.000 1.869 190 A HA -0.354 3.966 4.320 -0.001 0.000 0.218 190 A C 2.162 179.737 177.584 -0.015 0.000 1.203 190 A CA 2.488 54.638 52.037 0.188 0.000 0.638 190 A CB -0.878 18.317 19.000 0.326 0.000 0.831 190 A HN 0.364 nan 8.150 nan 0.000 0.450 191 K N 0.113 120.521 120.400 0.013 0.000 2.089 191 K HA -0.119 4.200 4.320 -0.001 0.000 0.210 191 K C 1.823 178.372 176.600 -0.086 0.000 1.048 191 K CA 2.090 58.352 56.287 -0.043 0.000 0.926 191 K CB -0.643 31.831 32.500 -0.043 0.000 0.714 191 K HN 0.397 nan 8.250 nan 0.000 0.448 192 A N -0.220 122.557 122.820 -0.071 0.000 2.119 192 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 192 A C 1.816 179.412 177.584 0.021 0.000 1.153 192 A CA 1.264 53.303 52.037 0.003 0.000 0.692 192 A CB -0.413 18.636 19.000 0.083 0.000 0.799 192 A HN 0.416 nan 8.150 nan 0.000 0.458 193 M N -1.565 117.920 119.600 -0.192 0.000 2.495 193 M HA 0.207 4.686 4.480 -0.001 0.000 0.237 193 M C 1.361 177.313 176.300 -0.581 0.000 1.131 193 M CA 0.819 55.894 55.300 -0.376 0.000 1.032 193 M CB 0.458 32.678 32.600 -0.635 0.000 1.513 193 M HN 0.563 nan 8.290 nan 0.000 0.488 194 G N -0.369 108.196 108.800 -0.391 0.000 2.176 194 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.232 194 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.232 194 G C -0.270 174.551 174.900 -0.132 0.000 0.986 194 G CA -0.509 44.451 45.100 -0.233 0.000 0.643 194 G HN 0.363 nan 8.290 nan 0.000 0.522 195 Y N 0.985 121.268 120.300 -0.029 0.000 2.301 195 Y HA 0.689 5.239 4.550 -0.001 0.000 0.328 195 Y C 1.294 177.132 175.900 -0.104 0.000 1.242 195 Y CA -1.340 56.729 58.100 -0.051 0.000 1.323 195 Y CB 0.486 38.959 38.460 0.021 0.000 1.266 195 Y HN 0.116 nan 8.280 nan 0.000 0.527 196 R N 0.994 121.463 120.500 -0.053 0.000 2.265 196 R HA 0.525 4.864 4.340 -0.001 0.000 0.314 196 R C -1.278 175.026 176.300 0.008 0.000 1.053 196 R CA -0.693 55.229 56.100 -0.296 0.000 0.931 196 R CB 0.815 30.496 30.300 -1.032 0.000 1.024 196 R HN 0.364 nan 8.270 nan 0.000 0.457 197 V N 5.626 125.624 119.914 0.140 0.000 2.350 197 V HA 0.254 4.374 4.120 -0.001 0.000 0.276 197 V C -0.057 176.383 176.094 0.577 0.000 1.028 197 V CA -0.661 61.854 62.300 0.358 0.000 0.860 197 V CB 1.152 33.139 31.823 0.272 0.000 0.990 197 V HN 0.593 nan 8.190 nan 0.000 0.453 198 L N 4.589 126.169 121.223 0.595 0.000 2.343 198 L HA 0.968 5.308 4.340 -0.001 0.000 0.275 198 L C 0.388 177.433 176.870 0.291 0.000 1.056 198 L CA 0.076 55.176 54.840 0.433 0.000 0.804 198 L CB 1.601 43.766 42.059 0.177 0.000 1.203 198 L HN 0.726 nan 8.230 nan 0.000 0.440 199 G N 4.871 113.668 108.800 -0.005 0.000 2.687 199 G HA2 0.580 4.540 3.960 -0.001 0.000 0.301 199 G HA3 0.580 4.540 3.960 -0.001 0.000 0.301 199 G C -1.441 173.137 174.900 -0.537 0.000 1.416 199 G CA -0.498 44.384 45.100 -0.364 0.000 1.005 199 G HN 0.544 nan 8.290 nan 0.000 0.509 200 I N 2.404 122.767 120.570 -0.345 0.000 2.330 200 I HA 0.473 4.643 4.170 -0.001 0.000 0.289 200 I C -0.620 175.410 176.117 -0.144 0.000 1.001 200 I CA -0.311 60.781 61.300 -0.346 0.000 1.193 200 I CB 1.740 39.638 38.000 -0.169 0.000 1.345 200 I HN 0.311 nan 8.210 nan 0.000 0.461 201 D N 3.528 123.792 120.400 -0.227 0.000 2.692 201 D HA 0.636 5.275 4.640 -0.001 0.000 0.290 201 D C -1.264 174.881 176.300 -0.259 0.000 1.281 201 D CA -0.344 53.734 54.000 0.130 0.000 0.804 201 D CB 2.675 43.635 40.800 0.266 0.000 1.331 201 D HN 0.593 nan 8.370 nan 0.000 0.432 202 G N -0.986 107.417 108.800 -0.662 0.000 2.746 202 G HA2 0.728 4.688 3.960 -0.001 0.000 0.297 202 G HA3 0.728 4.688 3.960 -0.001 0.000 0.297 202 G C -0.327 174.339 174.900 -0.390 0.000 1.426 202 G CA 0.140 44.716 45.100 -0.873 0.000 0.989 202 G HN 0.810 nan 8.290 nan 0.000 0.520 203 G N 0.363 109.045 108.800 -0.197 0.000 2.334 203 G HA2 0.375 4.335 3.960 -0.001 0.000 0.315 203 G HA3 0.375 4.335 3.960 -0.001 0.000 0.315 203 G C -0.272 174.599 174.900 -0.049 0.000 1.284 203 G CA -0.227 44.821 45.100 -0.086 0.000 0.985 203 G HN 1.412 nan 8.290 nan 0.000 0.504 204 E N 0.089 120.275 120.200 -0.024 0.000 2.672 204 E HA 0.319 4.669 4.350 -0.001 0.000 0.234 204 E C 1.235 177.816 176.600 -0.032 0.000 1.162 204 E CA 0.540 56.927 56.400 -0.021 0.000 0.952 204 E CB -0.557 29.140 29.700 -0.004 0.000 0.987 204 E HN 2.506 nan 8.360 nan 0.000 0.507 205 G N 3.664 112.432 108.800 -0.053 0.000 2.225 205 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.267 205 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.267 205 G C 0.703 175.536 174.900 -0.111 0.000 1.024 205 G CA 0.622 45.677 45.100 -0.074 0.000 0.784 205 G HN 0.585 nan 8.290 nan 0.000 0.507 206 K N -0.484 119.831 120.400 -0.143 0.000 2.296 206 K HA 0.019 4.339 4.320 -0.001 0.000 0.200 206 K C 2.098 178.419 176.600 -0.464 0.000 1.048 206 K CA 1.080 57.263 56.287 -0.172 0.000 0.966 206 K CB 0.075 32.544 32.500 -0.052 0.000 0.754 206 K HN 0.611 nan 8.250 nan 0.000 0.466 207 E N 1.432 121.145 120.200 -0.813 0.000 2.072 207 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 207 E C 1.929 178.320 176.600 -0.349 0.000 0.985 207 E CA 0.922 56.658 56.400 -1.106 0.000 0.801 207 E CB 0.226 29.416 29.700 -0.849 0.000 0.750 207 E HN 0.103 nan 8.360 nan 0.000 0.452 208 E N 0.839 120.907 120.200 -0.220 0.000 2.023 208 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 208 E C 2.283 178.841 176.600 -0.069 0.000 1.003 208 E CA 1.100 57.436 56.400 -0.106 0.000 0.809 208 E CB -0.472 29.179 29.700 -0.081 0.000 0.755 208 E HN 0.362 nan 8.360 nan 0.000 0.449 209 L N 0.265 121.456 121.223 -0.054 0.000 2.012 209 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 209 L C 2.539 179.423 176.870 0.023 0.000 1.073 209 L CA 1.605 56.437 54.840 -0.013 0.000 0.748 209 L CB -0.439 41.623 42.059 0.006 0.000 0.891 209 L HN 0.115 nan 8.230 nan 0.000 0.431 210 F N 0.570 120.446 119.950 -0.123 0.000 2.120 210 F HA -0.281 4.246 4.527 -0.001 0.000 0.300 210 F C 2.547 178.330 175.800 -0.029 0.000 1.095 210 F CA 1.672 59.633 58.000 -0.065 0.000 1.249 210 F CB -0.314 38.618 39.000 -0.113 0.000 0.995 210 F HN 0.028 nan 8.300 nan 0.000 0.480 211 R N 0.390 120.800 120.500 -0.149 0.000 2.075 211 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 211 R C 2.422 178.617 176.300 -0.175 0.000 1.126 211 R CA 1.449 57.432 56.100 -0.195 0.000 0.963 211 R CB -1.649 28.612 30.300 -0.065 0.000 0.858 211 R HN 0.492 nan 8.270 nan 0.000 0.435 212 S N 0.929 116.559 115.700 -0.116 0.000 2.547 212 S HA -0.043 4.426 4.470 -0.001 0.000 0.235 212 S C 1.824 176.367 174.600 -0.096 0.000 0.980 212 S CA 0.848 58.996 58.200 -0.087 0.000 0.941 212 S CB -0.511 62.655 63.200 -0.057 0.000 0.763 212 S HN 0.546 nan 8.310 nan 0.000 0.532 213 I N -3.967 116.521 120.570 -0.135 0.000 4.154 213 I HA 0.631 4.800 4.170 -0.001 0.000 0.334 213 I C 1.147 177.173 176.117 -0.151 0.000 1.371 213 I CA 0.007 61.238 61.300 -0.115 0.000 1.110 213 I CB 0.248 38.210 38.000 -0.063 0.000 1.085 213 I HN 0.287 nan 8.210 nan 0.000 0.398 214 G N 1.236 109.911 108.800 -0.208 0.000 2.159 214 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.170 214 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.170 214 G C 0.506 175.240 174.900 -0.277 0.000 1.007 214 G CA -0.419 44.566 45.100 -0.192 0.000 0.672 214 G HN 0.783 nan 8.290 nan 0.000 0.507 215 G N -0.294 108.156 108.800 -0.584 0.000 2.403 215 G HA2 0.511 4.471 3.960 -0.001 0.000 0.259 215 G HA3 0.511 4.471 3.960 -0.001 0.000 0.259 215 G C 0.523 175.223 174.900 -0.333 0.000 1.244 215 G CA 0.687 45.251 45.100 -0.895 0.000 0.849 215 G HN 0.375 nan 8.290 nan 0.000 0.532 216 E N 1.073 121.297 120.200 0.041 0.000 2.045 216 E HA 0.054 4.403 4.350 -0.001 0.000 0.190 216 E C 0.332 177.137 176.600 0.342 0.000 0.968 216 E CA 0.360 56.866 56.400 0.176 0.000 0.813 216 E CB 0.350 30.152 29.700 0.170 0.000 0.780 216 E HN 0.279 nan 8.360 nan 0.000 0.455 217 V N 1.356 121.576 119.914 0.509 0.000 2.555 217 V HA 0.308 4.427 4.120 -0.001 0.000 0.302 217 V C -0.946 175.452 176.094 0.507 0.000 1.038 217 V CA -0.680 61.875 62.300 0.426 0.000 0.887 217 V CB 1.508 33.487 31.823 0.259 0.000 0.991 217 V HN 0.188 nan 8.190 nan 0.000 0.434 218 F N 5.658 125.729 119.950 0.201 0.000 2.426 218 F HA 0.644 5.171 4.527 -0.001 0.000 0.348 218 F C -0.426 175.328 175.800 -0.078 0.000 1.124 218 F CA -0.897 57.095 58.000 -0.015 0.000 1.008 218 F CB 0.974 39.996 39.000 0.037 0.000 1.139 218 F HN 0.233 nan 8.300 nan 0.000 0.452 219 I N 5.132 125.242 120.570 -0.767 0.000 2.331 219 I HA 0.182 4.352 4.170 -0.001 0.000 0.292 219 I C -0.321 175.215 176.117 -0.969 0.000 0.998 219 I CA -0.420 60.502 61.300 -0.629 0.000 1.267 219 I CB 1.165 38.901 38.000 -0.439 0.000 1.386 219 I HN 0.483 nan 8.210 nan 0.000 0.476 220 D N 6.531 126.602 120.400 -0.548 0.000 2.473 220 D HA 0.107 4.747 4.640 -0.001 0.000 0.226 220 D C 0.956 177.120 176.300 -0.228 0.000 1.089 220 D CA -0.567 53.184 54.000 -0.414 0.000 0.883 220 D CB 0.622 41.379 40.800 -0.070 0.000 1.029 220 D HN 0.362 nan 8.370 nan 0.000 0.517 221 F N 2.189 122.023 119.950 -0.194 0.000 2.494 221 F HA -0.036 4.490 4.527 -0.001 0.000 0.298 221 F C 1.437 177.207 175.800 -0.051 0.000 1.106 221 F CA 0.576 58.508 58.000 -0.113 0.000 1.452 221 F CB -0.829 38.112 39.000 -0.099 0.000 1.085 221 F HN 0.131 nan 8.300 nan 0.000 0.569 222 T N 0.218 114.615 114.554 -0.261 0.000 2.851 222 T HA -0.022 4.328 4.350 -0.001 0.000 0.262 222 T C 1.230 175.912 174.700 -0.029 0.000 1.043 222 T CA 1.385 63.415 62.100 -0.116 0.000 1.140 222 T CB -0.123 68.616 68.868 -0.215 0.000 0.872 222 T HN 0.293 nan 8.240 nan 0.000 0.446 223 K N 1.016 121.387 120.400 -0.048 0.000 2.726 223 K HA 0.351 4.671 4.320 -0.001 0.000 0.209 223 K C -0.452 176.136 176.600 -0.021 0.000 1.082 223 K CA -0.083 56.191 56.287 -0.022 0.000 1.081 223 K CB 0.792 33.282 32.500 -0.015 0.000 0.830 223 K HN 0.079 nan 8.250 nan 0.000 0.470 224 E N 1.128 121.319 120.200 -0.015 0.000 2.321 224 E HA 0.101 4.450 4.350 -0.001 0.000 0.281 224 E C -0.118 176.485 176.600 0.006 0.000 0.910 224 E CA -0.541 55.847 56.400 -0.019 0.000 0.770 224 E CB 0.999 30.665 29.700 -0.057 0.000 1.225 224 E HN 0.087 nan 8.360 nan 0.000 0.417 225 K N 2.476 122.877 120.400 0.001 0.000 2.054 225 K HA 0.156 4.475 4.320 -0.001 0.000 0.207 225 K C 0.433 177.032 176.600 -0.001 0.000 1.031 225 K CA 0.225 56.517 56.287 0.008 0.000 0.952 225 K CB -0.190 32.313 32.500 0.005 0.000 0.775 225 K HN 0.319 nan 8.250 nan 0.000 0.447 226 D N 1.738 122.131 120.400 -0.011 0.000 2.541 226 D HA 0.037 4.677 4.640 -0.001 0.000 0.231 226 D C 1.002 177.285 176.300 -0.028 0.000 1.163 226 D CA -0.182 53.809 54.000 -0.013 0.000 1.077 226 D CB 0.052 40.842 40.800 -0.017 0.000 1.110 226 D HN 0.193 nan 8.370 nan 0.000 0.499 227 I N 2.239 122.797 120.570 -0.020 0.000 2.076 227 I HA -0.303 3.866 4.170 -0.001 0.000 0.237 227 I C 2.462 178.545 176.117 -0.056 0.000 1.059 227 I CA 0.711 61.978 61.300 -0.054 0.000 1.317 227 I CB -1.191 36.799 38.000 -0.017 0.000 1.037 227 I HN 0.221 nan 8.210 nan 0.000 0.398 228 V N 1.716 121.671 119.914 0.068 0.000 2.236 228 V HA -0.336 3.783 4.120 -0.001 0.000 0.255 228 V C 2.758 178.862 176.094 0.017 0.000 1.068 228 V CA 2.493 64.872 62.300 0.132 0.000 1.044 228 V CB -1.946 29.948 31.823 0.118 0.000 0.653 228 V HN 0.614 nan 8.190 nan 0.000 0.448 229 G N -0.665 108.129 108.800 -0.010 0.000 2.513 229 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 229 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 229 G C 1.678 176.535 174.900 -0.071 0.000 1.160 229 G CA 1.508 46.587 45.100 -0.035 0.000 0.767 229 G HN 0.742 nan 8.290 nan 0.000 0.571 230 A N -0.363 122.398 122.820 -0.099 0.000 1.930 230 A HA 0.273 4.593 4.320 -0.001 0.000 0.215 230 A C 2.591 180.056 177.584 -0.199 0.000 1.176 230 A CA 1.496 53.453 52.037 -0.134 0.000 0.632 230 A CB -0.340 18.578 19.000 -0.136 0.000 0.819 230 A HN 0.251 nan 8.150 nan 0.000 0.445 231 V N 0.512 120.274 119.914 -0.254 0.000 2.261 231 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 231 V C 2.542 178.478 176.094 -0.263 0.000 1.047 231 V CA 1.902 63.994 62.300 -0.346 0.000 1.015 231 V CB -0.901 30.580 31.823 -0.570 0.000 0.642 231 V HN 0.565 nan 8.190 nan 0.000 0.446 232 L N -0.112 121.019 121.223 -0.153 0.000 2.081 232 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 232 L C 2.646 179.425 176.870 -0.151 0.000 1.080 232 L CA 1.972 56.739 54.840 -0.122 0.000 0.754 232 L CB -0.648 41.375 42.059 -0.060 0.000 0.893 232 L HN 0.387 nan 8.230 nan 0.000 0.433 233 K N 0.379 120.691 120.400 -0.147 0.000 1.980 233 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 233 K C 2.195 178.686 176.600 -0.181 0.000 1.043 233 K CA 1.255 57.465 56.287 -0.129 0.000 0.938 233 K CB -0.116 32.325 32.500 -0.098 0.000 0.724 233 K HN 0.194 nan 8.250 nan 0.000 0.438 234 A N 0.991 123.666 122.820 -0.243 0.000 1.903 234 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 234 A C 2.065 179.314 177.584 -0.559 0.000 1.191 234 A CA 2.817 54.654 52.037 -0.333 0.000 0.638 234 A CB -1.324 17.451 19.000 -0.376 0.000 0.823 234 A HN 0.670 nan 8.150 nan 0.000 0.451 235 T N -3.866 110.256 114.554 -0.720 0.000 3.169 235 T HA 0.228 4.577 4.350 -0.001 0.000 0.250 235 T C 0.399 174.875 174.700 -0.373 0.000 1.111 235 T CA 0.811 62.321 62.100 -0.985 0.000 1.010 235 T CB -0.177 68.139 68.868 -0.920 0.000 0.984 235 T HN 0.471 nan 8.240 nan 0.000 0.537 236 D N 0.772 121.044 120.400 -0.213 0.000 2.689 236 D HA -0.132 4.508 4.640 -0.001 0.000 0.237 236 D C 1.041 177.290 176.300 -0.084 0.000 1.148 236 D CA 1.586 55.536 54.000 -0.083 0.000 0.656 236 D CB -1.515 39.293 40.800 0.013 0.000 1.050 236 D HN 0.895 nan 8.370 nan 0.000 0.426 237 G N -1.776 106.952 108.800 -0.121 0.000 2.485 237 G HA2 0.426 4.386 3.960 -0.001 0.000 0.181 237 G HA3 0.426 4.386 3.960 -0.001 0.000 0.181 237 G C 0.822 175.645 174.900 -0.129 0.000 0.999 237 G CA 0.577 45.614 45.100 -0.106 0.000 0.721 237 G HN 1.598 nan 8.290 nan 0.000 0.486 238 G N -1.035 107.663 108.800 -0.171 0.000 2.340 238 G HA2 0.558 4.518 3.960 -0.001 0.000 0.527 238 G HA3 0.558 4.518 3.960 -0.001 0.000 0.527 238 G C -0.302 174.504 174.900 -0.158 0.000 1.381 238 G CA 0.672 45.695 45.100 -0.129 0.000 1.001 238 G HN 1.939 nan 8.290 nan 0.000 0.626 239 A N -0.118 122.689 122.820 -0.022 0.000 2.309 239 A HA 0.649 4.969 4.320 -0.001 0.000 0.290 239 A C 1.014 178.639 177.584 0.067 0.000 1.206 239 A CA 0.376 52.466 52.037 0.088 0.000 0.850 239 A CB 0.043 19.152 19.000 0.182 0.000 1.118 239 A HN 0.959 nan 8.150 nan 0.000 0.523 240 H N 2.305 121.409 119.070 0.055 0.000 2.390 240 H HA 0.019 4.575 4.556 -0.001 0.000 0.298 240 H C 1.367 176.692 175.328 -0.004 0.000 1.106 240 H CA 1.928 57.950 56.048 -0.044 0.000 1.297 240 H CB 0.170 29.810 29.762 -0.203 0.000 1.375 240 H HN 0.714 nan 8.280 nan 0.000 0.509 241 G N -0.885 108.013 108.800 0.163 0.000 2.563 241 G HA2 0.547 4.507 3.960 -0.001 0.000 0.302 241 G HA3 0.547 4.507 3.960 -0.001 0.000 0.302 241 G C -1.516 173.455 174.900 0.117 0.000 1.301 241 G CA -0.493 44.657 45.100 0.084 0.000 0.965 241 G HN 0.084 nan 8.290 nan 0.000 0.480 242 V N 2.353 122.319 119.914 0.087 0.000 2.686 242 V HA 0.442 4.562 4.120 -0.001 0.000 0.306 242 V C -0.766 175.375 176.094 0.078 0.000 1.065 242 V CA -0.822 61.551 62.300 0.122 0.000 0.894 242 V CB 1.777 33.670 31.823 0.117 0.000 1.004 242 V HN 0.630 nan 8.190 nan 0.000 0.424 243 I N 3.610 124.240 120.570 0.099 0.000 2.339 243 I HA 0.422 4.592 4.170 -0.001 0.000 0.290 243 I C -0.090 176.074 176.117 0.078 0.000 0.994 243 I CA -0.388 60.957 61.300 0.075 0.000 1.191 243 I CB 1.609 39.661 38.000 0.087 0.000 1.343 243 I HN 0.599 nan 8.210 nan 0.000 0.458 244 N N 5.743 124.471 118.700 0.047 0.000 2.801 244 N HA 0.163 4.903 4.740 -0.001 0.000 0.235 244 N C 1.083 176.613 175.510 0.032 0.000 1.069 244 N CA -0.089 52.983 53.050 0.037 0.000 0.946 244 N CB 2.313 40.803 38.487 0.005 0.000 1.212 244 N HN 0.361 nan 8.380 nan 0.000 0.509 245 V N 0.833 120.775 119.914 0.048 0.000 2.323 245 V HA -0.120 4.000 4.120 -0.001 0.000 0.244 245 V C 1.474 177.584 176.094 0.026 0.000 1.041 245 V CA 1.245 63.573 62.300 0.046 0.000 1.025 245 V CB -0.158 31.707 31.823 0.070 0.000 0.656 245 V HN 0.585 nan 8.190 nan 0.000 0.451 246 S N 0.532 116.243 115.700 0.020 0.000 2.565 246 S HA 0.308 4.777 4.470 -0.001 0.000 0.274 246 S C 0.298 174.885 174.600 -0.021 0.000 1.309 246 S CA 0.077 58.272 58.200 -0.008 0.000 1.043 246 S CB 1.672 64.854 63.200 -0.030 0.000 0.939 246 S HN 0.439 nan 8.310 nan 0.000 0.504 247 V N 0.132 120.028 119.914 -0.030 0.000 3.432 247 V HA 0.324 4.443 4.120 -0.001 0.000 0.298 247 V C 0.752 176.824 176.094 -0.037 0.000 1.464 247 V CA 0.025 62.308 62.300 -0.029 0.000 1.046 247 V CB -0.998 30.814 31.823 -0.019 0.000 0.887 247 V HN 1.011 nan 8.190 nan 0.000 0.441 248 S N 0.890 116.560 115.700 -0.050 0.000 2.561 248 S HA -0.020 4.450 4.470 -0.001 0.000 0.294 248 S C 1.022 175.591 174.600 -0.051 0.000 1.294 248 S CA 0.705 58.871 58.200 -0.055 0.000 1.055 248 S CB 0.881 64.032 63.200 -0.081 0.000 0.819 248 S HN 0.512 nan 8.310 nan 0.000 0.503 249 E N 3.165 123.338 120.200 -0.044 0.000 2.097 249 E HA -0.119 4.231 4.350 -0.001 0.000 0.196 249 E C 2.359 178.929 176.600 -0.049 0.000 1.000 249 E CA 1.962 58.337 56.400 -0.042 0.000 0.804 249 E CB -0.924 28.755 29.700 -0.035 0.000 0.740 249 E HN 0.860 nan 8.360 nan 0.000 0.454 250 A N 0.666 123.455 122.820 -0.052 0.000 1.902 250 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 250 A C 2.349 179.900 177.584 -0.054 0.000 1.181 250 A CA 2.068 54.073 52.037 -0.052 0.000 0.623 250 A CB -0.814 18.153 19.000 -0.056 0.000 0.818 250 A HN 0.298 nan 8.150 nan 0.000 0.443 251 A N -0.515 122.269 122.820 -0.059 0.000 1.873 251 A HA 0.011 4.331 4.320 -0.001 0.000 0.215 251 A C 2.014 179.569 177.584 -0.048 0.000 1.186 251 A CA 1.566 53.577 52.037 -0.042 0.000 0.616 251 A CB -0.530 18.436 19.000 -0.057 0.000 0.823 251 A HN 0.394 nan 8.150 nan 0.000 0.442 252 I N -0.008 120.524 120.570 -0.062 0.000 2.226 252 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 252 I C 2.486 178.530 176.117 -0.122 0.000 1.100 252 I CA 1.623 62.872 61.300 -0.084 0.000 1.374 252 I CB -0.268 37.693 38.000 -0.065 0.000 1.057 252 I HN 0.400 nan 8.210 nan 0.000 0.413 253 E N 1.085 121.226 120.200 -0.097 0.000 2.077 253 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 253 E C 2.267 178.782 176.600 -0.141 0.000 0.989 253 E CA 1.522 57.863 56.400 -0.100 0.000 0.800 253 E CB -0.130 29.530 29.700 -0.067 0.000 0.746 253 E HN 0.436 nan 8.360 nan 0.000 0.452 254 A N 1.160 123.897 122.820 -0.138 0.000 1.917 254 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 254 A C 2.457 179.713 177.584 -0.547 0.000 1.182 254 A CA 2.761 54.694 52.037 -0.173 0.000 0.633 254 A CB -1.000 18.008 19.000 0.013 0.000 0.819 254 A HN 0.483 nan 8.150 nan 0.000 0.448 255 S N 0.089 115.377 115.700 -0.688 0.000 2.383 255 S HA -0.212 4.258 4.470 -0.001 0.000 0.229 255 S C 1.903 176.130 174.600 -0.621 0.000 1.030 255 S CA 2.263 59.843 58.200 -1.033 0.000 1.002 255 S CB -1.498 61.416 63.200 -0.476 0.000 0.829 255 S HN 0.961 nan 8.310 nan 0.000 0.467 256 T N -1.898 112.445 114.554 -0.351 0.000 3.163 256 T HA 0.200 4.550 4.350 -0.001 0.000 0.260 256 T C 1.494 176.085 174.700 -0.181 0.000 1.156 256 T CA 0.536 62.510 62.100 -0.210 0.000 1.072 256 T CB -0.278 68.509 68.868 -0.135 0.000 0.937 256 T HN 0.521 nan 8.240 nan 0.000 0.528 257 R N -1.092 119.263 120.500 -0.242 0.000 2.556 257 R HA 0.247 4.586 4.340 -0.001 0.000 0.276 257 R C 0.758 177.028 176.300 -0.051 0.000 0.931 257 R CA 0.018 56.047 56.100 -0.120 0.000 1.061 257 R CB 0.594 30.851 30.300 -0.072 0.000 1.432 257 R HN 0.654 nan 8.270 nan 0.000 0.547 258 Y N -2.377 117.889 120.300 -0.056 0.000 2.467 258 Y HA 0.364 4.914 4.550 -0.001 0.000 0.250 258 Y C 0.287 176.139 175.900 -0.081 0.000 1.155 258 Y CA -1.010 57.046 58.100 -0.074 0.000 1.249 258 Y CB -0.248 38.165 38.460 -0.080 0.000 1.146 258 Y HN -0.263 nan 8.280 nan 0.000 0.524 259 V N 3.260 123.149 119.914 -0.043 0.000 2.715 259 V HA 0.211 4.331 4.120 -0.001 0.000 0.299 259 V C 0.598 176.661 176.094 -0.051 0.000 1.054 259 V CA -0.566 61.720 62.300 -0.023 0.000 1.077 259 V CB 0.774 32.543 31.823 -0.089 0.000 0.972 259 V HN 0.488 nan 8.190 nan 0.000 0.484 260 R N 3.769 124.219 120.500 -0.084 0.000 2.774 260 R HA 0.499 4.839 4.340 -0.001 0.000 0.269 260 R C 0.314 176.551 176.300 -0.105 0.000 1.068 260 R CA 0.151 56.164 56.100 -0.145 0.000 1.180 260 R CB 0.593 30.704 30.300 -0.316 0.000 1.077 260 R HN 0.954 nan 8.270 nan 0.000 0.513 261 A N 1.954 124.716 122.820 -0.097 0.000 2.498 261 A HA 0.036 4.356 4.320 -0.001 0.000 0.239 261 A C 0.172 177.720 177.584 -0.060 0.000 1.068 261 A CA 0.489 52.484 52.037 -0.070 0.000 0.766 261 A CB -0.258 18.706 19.000 -0.059 0.000 1.003 261 A HN 1.051 nan 8.150 nan 0.000 0.497 262 N N -0.765 117.910 118.700 -0.041 0.000 2.778 262 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 262 N C 0.497 176.004 175.510 -0.005 0.000 1.069 262 N CA 1.015 54.055 53.050 -0.017 0.000 0.831 262 N CB -1.559 36.930 38.487 0.003 0.000 1.142 262 N HN 1.083 nan 8.380 nan 0.000 0.573 263 G N -1.045 107.741 108.800 -0.024 0.000 2.522 263 G HA2 0.645 4.605 3.960 -0.001 0.000 0.304 263 G HA3 0.645 4.605 3.960 -0.001 0.000 0.304 263 G C -0.430 174.465 174.900 -0.007 0.000 1.210 263 G CA -0.148 44.949 45.100 -0.005 0.000 0.960 263 G HN 0.024 nan 8.290 nan 0.000 0.497 264 T N -0.402 114.155 114.554 0.004 0.000 2.841 264 T HA 0.550 4.899 4.350 -0.001 0.000 0.283 264 T C -0.366 174.326 174.700 -0.012 0.000 1.000 264 T CA -0.195 61.900 62.100 -0.008 0.000 0.977 264 T CB 1.661 70.527 68.868 -0.004 0.000 0.979 264 T HN 0.514 nan 8.240 nan 0.000 0.446 265 T N 2.656 117.191 114.554 -0.031 0.000 2.779 265 T HA 0.589 4.939 4.350 -0.001 0.000 0.280 265 T C -0.711 173.971 174.700 -0.030 0.000 0.987 265 T CA -0.471 61.606 62.100 -0.037 0.000 0.966 265 T CB 0.458 69.275 68.868 -0.085 0.000 0.933 265 T HN 0.326 nan 8.240 nan 0.000 0.442 266 V N 7.098 127.003 119.914 -0.014 0.000 2.398 266 V HA 0.477 4.597 4.120 -0.001 0.000 0.286 266 V C 0.029 176.117 176.094 -0.011 0.000 1.026 266 V CA -0.843 61.450 62.300 -0.011 0.000 0.868 266 V CB 1.348 33.169 31.823 -0.003 0.000 0.982 266 V HN 0.766 nan 8.190 nan 0.000 0.443 267 L N 4.933 126.145 121.223 -0.019 0.000 2.289 267 L HA 0.520 4.860 4.340 -0.001 0.000 0.285 267 L C 0.491 177.353 176.870 -0.012 0.000 1.049 267 L CA -0.159 54.669 54.840 -0.021 0.000 0.804 267 L CB 1.510 43.548 42.059 -0.035 0.000 1.195 267 L HN 0.455 nan 8.230 nan 0.000 0.428 268 V N 1.594 121.505 119.914 -0.006 0.000 3.240 268 V HA 0.253 4.373 4.120 -0.001 0.000 0.218 268 V C 1.234 177.332 176.094 0.006 0.000 1.190 268 V CA 0.671 62.975 62.300 0.007 0.000 1.280 268 V CB 0.237 32.069 31.823 0.016 0.000 1.244 268 V HN 0.874 nan 8.190 nan 0.000 0.512 269 G N 0.181 108.981 108.800 0.001 0.000 2.712 269 G HA2 0.218 4.178 3.960 -0.001 0.000 0.258 269 G HA3 0.218 4.178 3.960 -0.001 0.000 0.258 269 G C -0.075 174.811 174.900 -0.024 0.000 1.241 269 G CA -0.354 44.745 45.100 -0.001 0.000 0.923 269 G HN 0.304 nan 8.290 nan 0.000 0.548 270 M N 2.423 122.010 119.600 -0.022 0.000 3.512 270 M HA 0.185 4.665 4.480 -0.001 0.000 0.231 270 M C -1.926 174.400 176.300 0.042 0.000 1.345 270 M CA -1.214 54.054 55.300 -0.055 0.000 1.504 270 M CB 0.576 33.088 32.600 -0.146 0.000 1.074 270 M HN 0.341 nan 8.290 nan 0.000 0.615 271 P HA 0.310 nan 4.420 nan 0.000 0.276 271 P C -0.423 176.924 177.300 0.078 0.000 1.261 271 P CA -0.297 62.829 63.100 0.043 0.000 0.800 271 P CB 1.178 32.886 31.700 0.013 0.000 1.066 272 A N -0.449 122.427 122.820 0.094 0.000 2.643 272 A HA 0.576 4.895 4.320 -0.001 0.000 0.295 272 A C 0.838 178.470 177.584 0.080 0.000 1.065 272 A CA 0.445 52.558 52.037 0.127 0.000 0.986 272 A CB -0.482 18.627 19.000 0.182 0.000 1.212 272 A HN 0.687 nan 8.150 nan 0.000 0.516 273 G N -1.261 107.567 108.800 0.046 0.000 4.195 273 G HA2 0.409 4.369 3.960 -0.001 0.000 0.150 273 G HA3 0.409 4.369 3.960 -0.001 0.000 0.150 273 G C 0.614 175.519 174.900 0.008 0.000 1.058 273 G CA 0.611 45.727 45.100 0.027 0.000 0.859 273 G HN 1.089 nan 8.290 nan 0.000 0.547 274 A N 1.265 124.087 122.820 0.004 0.000 2.587 274 A HA 0.489 4.809 4.320 -0.001 0.000 0.235 274 A C 0.043 177.616 177.584 -0.019 0.000 1.044 274 A CA 0.676 52.707 52.037 -0.011 0.000 0.754 274 A CB 0.238 19.229 19.000 -0.014 0.000 0.968 274 A HN 0.096 nan 8.150 nan 0.000 0.509 275 K N 1.097 121.483 120.400 -0.023 0.000 2.270 275 K HA 0.400 4.719 4.320 -0.001 0.000 0.255 275 K C -1.088 175.491 176.600 -0.034 0.000 0.936 275 K CA -0.376 55.895 56.287 -0.027 0.000 0.809 275 K CB 1.630 34.116 32.500 -0.023 0.000 1.131 275 K HN 0.649 nan 8.250 nan 0.000 0.427 276 C N 3.974 123.252 119.300 -0.037 0.000 2.239 276 C HA 0.469 4.928 4.460 -0.001 0.000 0.323 276 C C -0.112 174.854 174.990 -0.039 0.000 1.205 276 C CA -0.423 58.569 59.018 -0.043 0.000 1.584 276 C CB -1.246 26.465 27.740 -0.047 0.000 2.201 276 C HN 0.734 nan 8.230 nan 0.000 0.475 277 C N 4.508 123.784 119.300 -0.040 0.000 2.298 277 C HA 0.686 5.145 4.460 -0.001 0.000 0.323 277 C C 0.374 175.341 174.990 -0.038 0.000 1.284 277 C CA -0.070 58.928 59.018 -0.034 0.000 1.577 277 C CB 0.445 28.168 27.740 -0.028 0.000 2.249 277 C HN 0.923 nan 8.230 nan 0.000 0.497 278 S N 1.470 117.150 115.700 -0.033 0.000 2.502 278 S HA 0.334 4.804 4.470 -0.001 0.000 0.304 278 S C -0.848 173.743 174.600 -0.014 0.000 1.097 278 S CA -0.394 57.786 58.200 -0.033 0.000 1.045 278 S CB 0.814 63.990 63.200 -0.039 0.000 1.019 278 S HN 0.848 nan 8.310 nan 0.000 0.481 279 D N 3.794 124.192 120.400 -0.002 0.000 2.382 279 D HA 0.081 4.721 4.640 -0.001 0.000 0.259 279 D C 1.299 177.627 176.300 0.047 0.000 1.224 279 D CA 0.036 54.053 54.000 0.028 0.000 0.894 279 D CB 0.771 41.597 40.800 0.042 0.000 1.127 279 D HN 0.225 nan 8.370 nan 0.000 0.487 280 V N 4.914 124.858 119.914 0.051 0.000 2.287 280 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 280 V C 2.001 178.128 176.094 0.054 0.000 1.053 280 V CA 1.766 64.089 62.300 0.039 0.000 1.027 280 V CB -0.862 30.982 31.823 0.034 0.000 0.646 280 V HN 0.683 nan 8.190 nan 0.000 0.447 281 F N 1.871 121.806 119.950 -0.025 0.000 2.027 281 F HA -0.338 4.188 4.527 -0.001 0.000 0.297 281 F C 2.390 178.174 175.800 -0.027 0.000 1.129 281 F CA 2.628 60.614 58.000 -0.023 0.000 1.195 281 F CB -0.602 38.385 39.000 -0.022 0.000 0.960 281 F HN 0.252 nan 8.300 nan 0.000 0.485 282 N N -0.036 118.787 118.700 0.206 0.000 2.104 282 N HA -0.265 4.474 4.740 -0.001 0.000 0.190 282 N C 1.960 177.442 175.510 -0.046 0.000 1.024 282 N CA 1.876 54.981 53.050 0.093 0.000 0.853 282 N CB -0.468 38.086 38.487 0.112 0.000 1.008 282 N HN 0.572 nan 8.380 nan 0.000 0.424 283 Q N -0.624 119.150 119.800 -0.044 0.000 2.119 283 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 283 Q C 1.732 177.675 176.000 -0.096 0.000 0.972 283 Q CA 1.264 57.029 55.803 -0.063 0.000 0.847 283 Q CB 0.181 28.890 28.738 -0.048 0.000 0.903 283 Q HN 0.308 nan 8.270 nan 0.000 0.433 284 V N -0.637 119.195 119.914 -0.137 0.000 2.379 284 V HA -0.160 3.960 4.120 -0.001 0.000 0.243 284 V C 2.176 178.140 176.094 -0.217 0.000 1.035 284 V CA 0.955 63.157 62.300 -0.163 0.000 1.035 284 V CB -0.174 31.551 31.823 -0.164 0.000 0.673 284 V HN 0.162 nan 8.190 nan 0.000 0.457 285 V N -0.016 119.690 119.914 -0.347 0.000 2.407 285 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 285 V C 2.190 178.179 176.094 -0.175 0.000 1.055 285 V CA 1.909 64.004 62.300 -0.342 0.000 1.049 285 V CB -0.488 30.981 31.823 -0.590 0.000 0.662 285 V HN 0.525 nan 8.190 nan 0.000 0.455 286 K N -0.657 119.663 120.400 -0.133 0.000 2.374 286 K HA 0.188 4.508 4.320 -0.001 0.000 0.196 286 K C 0.657 177.212 176.600 -0.075 0.000 1.023 286 K CA 0.461 56.697 56.287 -0.085 0.000 1.103 286 K CB 0.523 32.984 32.500 -0.065 0.000 0.848 286 K HN 0.394 nan 8.250 nan 0.000 0.528 287 S N 1.156 116.806 115.700 -0.083 0.000 3.706 287 S HA -0.158 4.311 4.470 -0.001 0.000 0.363 287 S C 0.081 174.651 174.600 -0.051 0.000 0.999 287 S CA 0.361 58.523 58.200 -0.064 0.000 1.143 287 S CB -1.585 61.584 63.200 -0.052 0.000 0.902 287 S HN 0.306 nan 8.310 nan 0.000 0.476 288 I N 1.353 121.889 120.570 -0.056 0.000 2.577 288 I HA 0.323 4.492 4.170 -0.001 0.000 0.300 288 I C 0.575 176.666 176.117 -0.043 0.000 0.990 288 I CA -0.081 61.188 61.300 -0.051 0.000 1.283 288 I CB 1.532 39.495 38.000 -0.062 0.000 1.411 288 I HN 0.200 nan 8.210 nan 0.000 0.515 289 S N 6.023 121.701 115.700 -0.037 0.000 2.482 289 S HA 0.606 5.076 4.470 -0.001 0.000 0.303 289 S C -0.399 174.180 174.600 -0.036 0.000 1.091 289 S CA -0.558 57.623 58.200 -0.031 0.000 1.057 289 S CB 1.389 64.576 63.200 -0.021 0.000 1.031 289 S HN 0.314 nan 8.310 nan 0.000 0.485 290 I N 3.060 123.608 120.570 -0.036 0.000 2.371 290 I HA 0.332 4.502 4.170 -0.001 0.000 0.282 290 I C -0.946 175.151 176.117 -0.033 0.000 1.031 290 I CA -0.675 60.601 61.300 -0.039 0.000 1.180 290 I CB 1.152 39.124 38.000 -0.046 0.000 1.336 290 I HN 0.261 nan 8.210 nan 0.000 0.467 291 V N 4.869 124.766 119.914 -0.029 0.000 2.435 291 V HA 0.542 4.661 4.120 -0.001 0.000 0.290 291 V C 0.710 176.789 176.094 -0.025 0.000 1.030 291 V CA -0.599 61.687 62.300 -0.024 0.000 0.881 291 V CB 1.647 33.459 31.823 -0.017 0.000 0.983 291 V HN 0.822 nan 8.190 nan 0.000 0.445 292 G N 2.087 110.870 108.800 -0.028 0.000 2.325 292 G HA2 0.481 4.441 3.960 -0.001 0.000 0.298 292 G HA3 0.481 4.441 3.960 -0.001 0.000 0.298 292 G C -0.370 174.524 174.900 -0.010 0.000 1.134 292 G CA -0.220 44.861 45.100 -0.032 0.000 0.876 292 G HN 0.641 nan 8.290 nan 0.000 0.452 293 S N 1.654 117.359 115.700 0.008 0.000 2.596 293 S HA 0.533 5.003 4.470 -0.001 0.000 0.318 293 S C -0.840 173.823 174.600 0.104 0.000 1.097 293 S CA -0.650 57.574 58.200 0.039 0.000 1.080 293 S CB 0.644 63.850 63.200 0.011 0.000 0.991 293 S HN 0.530 nan 8.310 nan 0.000 0.471 294 Y N 4.700 124.975 120.300 -0.041 0.000 2.865 294 Y HA 0.615 5.165 4.550 -0.001 0.000 0.404 294 Y C 0.424 176.315 175.900 -0.015 0.000 1.281 294 Y CA -1.038 57.037 58.100 -0.042 0.000 1.502 294 Y CB -0.263 38.175 38.460 -0.035 0.000 1.563 294 Y HN 0.500 nan 8.280 nan 0.000 0.763 295 V N 0.977 120.665 119.914 -0.377 0.000 2.924 295 V HA 0.566 4.686 4.120 -0.001 0.000 0.305 295 V C 0.519 176.562 176.094 -0.086 0.000 1.073 295 V CA -0.488 61.644 62.300 -0.280 0.000 1.098 295 V CB -0.033 31.567 31.823 -0.370 0.000 1.000 295 V HN 0.823 nan 8.190 nan 0.000 0.484 296 G N 2.564 111.349 108.800 -0.025 0.000 2.483 296 G HA2 0.379 4.338 3.960 -0.001 0.000 0.248 296 G HA3 0.379 4.338 3.960 -0.001 0.000 0.248 296 G C -0.019 174.907 174.900 0.045 0.000 1.248 296 G CA -0.186 44.932 45.100 0.031 0.000 0.838 296 G HN 1.225 nan 8.290 nan 0.000 0.566 297 N N 0.188 118.927 118.700 0.066 0.000 2.431 297 N HA 0.153 4.892 4.740 -0.001 0.000 0.289 297 N C 1.366 176.932 175.510 0.092 0.000 1.277 297 N CA -0.701 52.393 53.050 0.073 0.000 0.972 297 N CB 0.601 39.133 38.487 0.074 0.000 1.143 297 N HN 0.441 nan 8.380 nan 0.000 0.578 298 R N -1.289 119.267 120.500 0.094 0.000 2.105 298 R HA -0.086 4.253 4.340 -0.001 0.000 0.239 298 R C 1.863 178.228 176.300 0.109 0.000 1.135 298 R CA 1.696 57.861 56.100 0.108 0.000 0.967 298 R CB -0.746 29.619 30.300 0.108 0.000 0.861 298 R HN 0.708 nan 8.270 nan 0.000 0.442 299 A N 1.481 124.363 122.820 0.104 0.000 1.872 299 A HA -0.159 4.161 4.320 -0.001 0.000 0.214 299 A C 1.570 179.253 177.584 0.166 0.000 1.187 299 A CA 1.531 53.636 52.037 0.115 0.000 0.614 299 A CB -0.299 18.763 19.000 0.102 0.000 0.826 299 A HN 0.149 nan 8.150 nan 0.000 0.442 300 D N -0.173 120.338 120.400 0.184 0.000 2.104 300 D HA -0.121 4.519 4.640 -0.001 0.000 0.194 300 D C 2.004 178.446 176.300 0.236 0.000 0.994 300 D CA 1.941 56.112 54.000 0.284 0.000 0.830 300 D CB -0.854 40.066 40.800 0.200 0.000 0.959 300 D HN 0.399 nan 8.370 nan 0.000 0.452 301 T N 0.959 115.605 114.554 0.154 0.000 2.652 301 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 301 T C 1.948 176.713 174.700 0.108 0.000 1.039 301 T CA 1.598 63.770 62.100 0.119 0.000 1.153 301 T CB -0.153 68.784 68.868 0.115 0.000 0.863 301 T HN 0.199 nan 8.240 nan 0.000 0.428 302 R N 1.254 121.819 120.500 0.108 0.000 2.083 302 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 302 R C 2.209 178.547 176.300 0.064 0.000 1.137 302 R CA 1.997 58.145 56.100 0.081 0.000 0.951 302 R CB -0.212 30.123 30.300 0.058 0.000 0.851 302 R HN 0.493 nan 8.270 nan 0.000 0.434 303 E N 0.365 120.612 120.200 0.079 0.000 2.023 303 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 303 E C 2.122 178.729 176.600 0.011 0.000 1.003 303 E CA 1.499 57.929 56.400 0.050 0.000 0.809 303 E CB -0.301 29.513 29.700 0.189 0.000 0.755 303 E HN 0.523 nan 8.360 nan 0.000 0.449 304 A N 1.227 123.937 122.820 -0.182 0.000 1.927 304 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 304 A C 2.241 179.975 177.584 0.249 0.000 1.185 304 A CA 1.405 53.369 52.037 -0.122 0.000 0.639 304 A CB -0.823 18.105 19.000 -0.121 0.000 0.820 304 A HN 0.177 nan 8.150 nan 0.000 0.451 305 L N -0.975 120.344 121.223 0.161 0.000 2.083 305 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 305 L C 2.414 179.411 176.870 0.212 0.000 1.083 305 L CA 1.830 56.780 54.840 0.183 0.000 0.752 305 L CB -0.533 41.603 42.059 0.128 0.000 0.899 305 L HN 0.512 nan 8.230 nan 0.000 0.433 306 D N -0.149 120.321 120.400 0.116 0.000 2.117 306 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 306 D C 2.011 178.295 176.300 -0.025 0.000 0.987 306 D CA 1.346 55.346 54.000 0.001 0.000 0.829 306 D CB -0.036 40.688 40.800 -0.127 0.000 0.961 306 D HN 0.175 nan 8.370 nan 0.000 0.460 307 F N -0.541 119.405 119.950 -0.006 0.000 2.202 307 F HA -0.055 4.472 4.527 -0.001 0.000 0.301 307 F C 2.000 177.757 175.800 -0.072 0.000 1.082 307 F CA 0.832 58.792 58.000 -0.066 0.000 1.313 307 F CB -0.512 38.413 39.000 -0.125 0.000 1.024 307 F HN 0.030 nan 8.300 nan 0.000 0.495 308 F N 0.623 120.610 119.950 0.062 0.000 2.163 308 F HA -0.026 4.500 4.527 -0.001 0.000 0.297 308 F C 2.313 178.107 175.800 -0.009 0.000 1.094 308 F CA 1.047 59.045 58.000 -0.003 0.000 1.290 308 F CB -0.648 38.373 39.000 0.036 0.000 1.017 308 F HN -0.106 nan 8.300 nan 0.000 0.483 309 A N 0.863 123.715 122.820 0.054 0.000 1.940 309 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 309 A C 2.235 179.733 177.584 -0.143 0.000 1.176 309 A CA 1.590 53.598 52.037 -0.050 0.000 0.631 309 A CB -0.741 18.284 19.000 0.042 0.000 0.814 309 A HN 0.459 nan 8.150 nan 0.000 0.446 310 R N -1.391 119.033 120.500 -0.128 0.000 2.339 310 R HA 0.086 4.426 4.340 -0.001 0.000 0.199 310 R C 1.341 177.548 176.300 -0.155 0.000 1.018 310 R CA 0.605 56.625 56.100 -0.133 0.000 1.036 310 R CB -0.265 29.956 30.300 -0.132 0.000 0.899 310 R HN 0.764 nan 8.270 nan 0.000 0.473 311 G N 0.615 109.276 108.800 -0.231 0.000 2.157 311 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 311 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 311 G C 0.696 175.481 174.900 -0.191 0.000 0.979 311 G CA 0.071 45.023 45.100 -0.247 0.000 0.650 311 G HN 0.286 nan 8.290 nan 0.000 0.529 312 L N -0.520 120.614 121.223 -0.149 0.000 2.270 312 L HA 0.213 4.553 4.340 -0.001 0.000 0.210 312 L C 0.897 177.678 176.870 -0.149 0.000 1.104 312 L CA 0.793 55.571 54.840 -0.103 0.000 0.804 312 L CB -0.030 42.025 42.059 -0.006 0.000 0.937 312 L HN 0.171 nan 8.230 nan 0.000 0.450 313 V N 0.122 119.932 119.914 -0.173 0.000 2.495 313 V HA 0.399 4.518 4.120 -0.001 0.000 0.298 313 V C -0.325 175.776 176.094 0.012 0.000 1.031 313 V CA -0.801 61.407 62.300 -0.153 0.000 0.871 313 V CB 1.990 33.624 31.823 -0.315 0.000 0.988 313 V HN 0.074 nan 8.190 nan 0.000 0.432 314 K N 1.983 122.405 120.400 0.038 0.000 2.469 314 K HA 0.683 5.003 4.320 -0.001 0.000 0.254 314 K C -0.578 176.093 176.600 0.118 0.000 0.939 314 K CA -0.451 55.914 56.287 0.129 0.000 0.812 314 K CB 2.367 34.883 32.500 0.027 0.000 1.301 314 K HN 0.856 nan 8.250 nan 0.000 0.433 315 S N 2.088 117.875 115.700 0.144 0.000 2.525 315 S HA 0.541 5.011 4.470 -0.001 0.000 0.290 315 S C -2.653 171.975 174.600 0.047 0.000 1.152 315 S CA -1.601 56.649 58.200 0.084 0.000 1.072 315 S CB 1.317 64.558 63.200 0.068 0.000 1.027 315 S HN 0.332 nan 8.310 nan 0.000 0.500 316 P HA 0.399 nan 4.420 nan 0.000 0.282 316 P C -0.477 176.801 177.300 -0.036 0.000 1.274 316 P CA -0.484 62.612 63.100 -0.007 0.000 0.770 316 P CB 0.218 31.913 31.700 -0.008 0.000 0.867 317 I N 0.195 120.731 120.570 -0.058 0.000 2.750 317 I HA 0.649 4.818 4.170 -0.001 0.000 0.308 317 I C -0.624 175.392 176.117 -0.169 0.000 1.016 317 I CA -1.052 60.186 61.300 -0.103 0.000 1.098 317 I CB 2.295 40.247 38.000 -0.080 0.000 1.279 317 I HN 0.087 nan 8.210 nan 0.000 0.454 318 K N 4.762 124.992 120.400 -0.284 0.000 2.545 318 K HA 0.575 4.894 4.320 -0.001 0.000 0.252 318 K C -1.481 174.958 176.600 -0.268 0.000 0.948 318 K CA -0.797 55.252 56.287 -0.396 0.000 0.827 318 K CB 2.424 34.418 32.500 -0.843 0.000 1.128 318 K HN 0.473 nan 8.250 nan 0.000 0.429 319 V N 3.101 122.963 119.914 -0.086 0.000 2.439 319 V HA 0.460 4.579 4.120 -0.001 0.000 0.282 319 V C 0.256 176.414 176.094 0.107 0.000 1.039 319 V CA -0.702 61.624 62.300 0.042 0.000 0.913 319 V CB 1.126 32.976 31.823 0.046 0.000 0.983 319 V HN 0.670 nan 8.190 nan 0.000 0.460 320 V N 1.561 121.573 119.914 0.162 0.000 3.202 320 V HA 0.976 5.095 4.120 -0.001 0.000 0.306 320 V C 0.280 176.414 176.094 0.067 0.000 1.283 320 V CA -0.562 61.813 62.300 0.125 0.000 1.065 320 V CB 1.461 33.385 31.823 0.167 0.000 1.079 320 V HN 0.936 nan 8.190 nan 0.000 0.448 321 G N -0.270 108.527 108.800 -0.005 0.000 2.527 321 G HA2 0.420 4.380 3.960 -0.001 0.000 0.248 321 G HA3 0.420 4.380 3.960 -0.001 0.000 0.248 321 G C 0.341 175.166 174.900 -0.124 0.000 1.231 321 G CA 0.098 45.159 45.100 -0.065 0.000 0.838 321 G HN 1.260 nan 8.290 nan 0.000 0.570 322 L N 2.112 123.256 121.223 -0.132 0.000 2.083 322 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 322 L C 2.976 179.598 176.870 -0.413 0.000 1.083 322 L CA 2.736 57.471 54.840 -0.174 0.000 0.752 322 L CB -0.557 41.484 42.059 -0.031 0.000 0.899 322 L HN 0.647 nan 8.230 nan 0.000 0.433 323 S N -2.986 112.296 115.700 -0.698 0.000 2.419 323 S HA -0.191 4.279 4.470 -0.001 0.000 0.235 323 S C 1.789 176.041 174.600 -0.580 0.000 1.019 323 S CA 1.593 59.076 58.200 -1.195 0.000 0.982 323 S CB -1.104 61.474 63.200 -1.038 0.000 0.789 323 S HN 0.514 nan 8.310 nan 0.000 0.490 324 T N 1.866 116.199 114.554 -0.368 0.000 3.148 324 T HA 0.264 4.613 4.350 -0.001 0.000 0.253 324 T C 1.321 175.862 174.700 -0.264 0.000 1.134 324 T CA 0.365 62.312 62.100 -0.254 0.000 1.051 324 T CB -0.417 68.346 68.868 -0.175 0.000 0.959 324 T HN 0.339 nan 8.240 nan 0.000 0.525 325 L N 3.020 124.051 121.223 -0.319 0.000 1.989 325 L HA -0.010 4.329 4.340 -0.001 0.000 0.211 325 L C -0.798 175.875 176.870 -0.327 0.000 1.071 325 L CA 2.189 56.820 54.840 -0.349 0.000 0.749 325 L CB -1.249 40.521 42.059 -0.482 0.000 0.890 325 L HN 0.079 nan 8.230 nan 0.000 0.431 326 P HA -0.273 nan 4.420 nan 0.000 0.217 326 P C 1.388 178.556 177.300 -0.221 0.000 1.148 326 P CA 2.069 64.934 63.100 -0.393 0.000 0.834 326 P CB -0.101 31.419 31.700 -0.299 0.000 0.783 327 E N 0.362 120.451 120.200 -0.184 0.000 2.031 327 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 327 E C 2.013 178.521 176.600 -0.154 0.000 0.994 327 E CA 1.295 57.609 56.400 -0.143 0.000 0.800 327 E CB -0.677 28.934 29.700 -0.148 0.000 0.752 327 E HN 0.180 nan 8.360 nan 0.000 0.447 328 I N -0.091 120.354 120.570 -0.207 0.000 2.394 328 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 328 I C 1.916 177.920 176.117 -0.189 0.000 1.136 328 I CA 0.735 61.877 61.300 -0.262 0.000 1.425 328 I CB -0.345 37.441 38.000 -0.355 0.000 1.079 328 I HN 0.147 nan 8.210 nan 0.000 0.425 329 Y N 1.195 121.288 120.300 -0.345 0.000 2.181 329 Y HA -0.237 4.313 4.550 -0.001 0.000 0.288 329 Y C 2.642 178.429 175.900 -0.189 0.000 1.146 329 Y CA 1.660 59.546 58.100 -0.357 0.000 1.164 329 Y CB -0.279 37.803 38.460 -0.629 0.000 0.982 329 Y HN 0.144 nan 8.280 nan 0.000 0.515 330 E N -0.304 119.905 120.200 0.015 0.000 2.274 330 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 330 E C 1.910 178.533 176.600 0.037 0.000 0.996 330 E CA 0.727 57.172 56.400 0.074 0.000 0.840 330 E CB 0.077 29.804 29.700 0.045 0.000 0.772 330 E HN 0.280 nan 8.360 nan 0.000 0.491 331 K N -0.441 119.940 120.400 -0.032 0.000 2.243 331 K HA 0.043 4.363 4.320 -0.001 0.000 0.201 331 K C 1.901 178.490 176.600 -0.020 0.000 1.051 331 K CA 0.595 56.862 56.287 -0.033 0.000 0.970 331 K CB 0.106 32.555 32.500 -0.085 0.000 0.755 331 K HN 0.233 nan 8.250 nan 0.000 0.465 332 M N 0.959 120.505 119.600 -0.089 0.000 2.254 332 M HA -0.137 4.342 4.480 -0.001 0.000 0.265 332 M C 1.848 178.157 176.300 0.015 0.000 1.066 332 M CA 1.428 56.633 55.300 -0.159 0.000 1.123 332 M CB -0.164 32.126 32.600 -0.517 0.000 1.388 332 M HN 0.155 nan 8.290 nan 0.000 0.425 333 E N 0.245 120.487 120.200 0.070 0.000 2.268 333 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 333 E C 1.489 178.168 176.600 0.131 0.000 0.995 333 E CA 0.776 57.277 56.400 0.169 0.000 0.836 333 E CB 0.048 29.925 29.700 0.295 0.000 0.763 333 E HN 0.474 nan 8.360 nan 0.000 0.491 334 K N 0.239 120.702 120.400 0.105 0.000 4.085 334 K HA 0.239 4.559 4.320 -0.001 0.000 0.195 334 K C 0.759 177.426 176.600 0.111 0.000 1.134 334 K CA 0.524 56.864 56.287 0.089 0.000 1.809 334 K CB 0.555 33.095 32.500 0.066 0.000 2.561 334 K HN 0.091 nan 8.250 nan 0.000 0.604 335 G N 0.401 109.257 108.800 0.092 0.000 5.129 335 G HA2 0.061 4.020 3.960 -0.001 0.000 0.253 335 G HA3 0.061 4.020 3.960 -0.001 0.000 0.253 335 G C -0.082 174.869 174.900 0.086 0.000 0.912 335 G CA -0.270 44.893 45.100 0.105 0.000 0.729 335 G HN 0.396 nan 8.290 nan 0.000 0.373 336 Q N 0.251 120.091 119.800 0.067 0.000 2.466 336 Q HA 0.141 4.481 4.340 -0.001 0.000 0.210 336 Q C 0.402 176.438 176.000 0.059 0.000 0.961 336 Q CA 0.230 56.064 55.803 0.052 0.000 0.953 336 Q CB 0.288 29.045 28.738 0.031 0.000 1.011 336 Q HN 0.289 nan 8.270 nan 0.000 0.516 337 I N 1.813 122.432 120.570 0.081 0.000 2.329 337 I HA 0.040 4.209 4.170 -0.001 0.000 0.295 337 I C -0.193 176.013 176.117 0.148 0.000 1.109 337 I CA -0.148 61.222 61.300 0.116 0.000 1.297 337 I CB 0.584 38.658 38.000 0.124 0.000 1.433 337 I HN -0.202 nan 8.210 nan 0.000 0.509 338 V N 6.970 126.980 119.914 0.161 0.000 2.320 338 V HA 0.778 4.897 4.120 -0.001 0.000 0.265 338 V C 0.664 176.859 176.094 0.169 0.000 1.048 338 V CA 0.056 62.439 62.300 0.139 0.000 0.865 338 V CB 0.404 32.290 31.823 0.104 0.000 1.043 338 V HN 1.070 nan 8.190 nan 0.000 0.474 339 G N 4.725 113.606 108.800 0.136 0.000 2.353 339 G HA2 0.034 3.994 3.960 -0.001 0.000 0.615 339 G HA3 0.034 3.994 3.960 -0.001 0.000 0.615 339 G C -0.914 174.044 174.900 0.096 0.000 1.280 339 G CA -0.766 44.373 45.100 0.064 0.000 1.000 339 G HN 0.793 nan 8.290 nan 0.000 0.516 340 R N -0.276 120.217 120.500 -0.012 0.000 2.360 340 R HA 0.647 4.987 4.340 -0.001 0.000 0.318 340 R C -1.338 174.925 176.300 -0.062 0.000 0.950 340 R CA -0.724 55.396 56.100 0.034 0.000 0.837 340 R CB 0.568 30.887 30.300 0.032 0.000 1.165 340 R HN 0.505 nan 8.270 nan 0.000 0.458 341 Y N 3.239 123.558 120.300 0.032 0.000 2.341 341 Y HA 0.302 4.852 4.550 -0.001 0.000 0.340 341 Y C -0.169 175.757 175.900 0.043 0.000 0.997 341 Y CA -0.383 57.733 58.100 0.026 0.000 1.149 341 Y CB 1.834 40.299 38.460 0.007 0.000 1.171 341 Y HN 0.239 nan 8.280 nan 0.000 0.494 342 V N 5.646 125.638 119.914 0.130 0.000 2.394 342 V HA 0.341 4.460 4.120 -0.001 0.000 0.282 342 V C -0.436 175.777 176.094 0.199 0.000 1.031 342 V CA -0.973 61.411 62.300 0.141 0.000 0.881 342 V CB 1.416 33.270 31.823 0.052 0.000 0.982 342 V HN 0.563 nan 8.190 nan 0.000 0.451 343 V N 1.319 121.362 119.914 0.215 0.000 2.407 343 V HA 0.547 4.667 4.120 -0.001 0.000 0.278 343 V C -0.153 176.046 176.094 0.176 0.000 1.037 343 V CA -0.547 61.852 62.300 0.165 0.000 0.900 343 V CB 1.540 33.412 31.823 0.082 0.000 0.983 343 V HN 0.795 nan 8.190 nan 0.000 0.459 344 D N 4.203 124.678 120.400 0.126 0.000 2.339 344 D HA 0.202 4.842 4.640 -0.001 0.000 0.241 344 D C 1.504 177.755 176.300 -0.082 0.000 1.183 344 D CA 0.413 54.406 54.000 -0.011 0.000 0.859 344 D CB 1.685 42.512 40.800 0.046 0.000 1.067 344 D HN 0.918 nan 8.370 nan 0.000 0.484 345 T N -0.115 114.353 114.554 -0.143 0.000 3.155 345 T HA -0.113 4.237 4.350 -0.001 0.000 0.264 345 T C 1.447 176.104 174.700 -0.071 0.000 1.160 345 T CA 0.954 63.008 62.100 -0.076 0.000 1.075 345 T CB -0.197 68.617 68.868 -0.090 0.000 0.921 345 T HN 0.257 nan 8.240 nan 0.000 0.533 346 S N -0.601 115.031 115.700 -0.114 0.000 2.497 346 S HA 0.323 4.793 4.470 -0.001 0.000 0.218 346 S C 0.710 175.300 174.600 -0.017 0.000 1.023 346 S CA -0.579 57.583 58.200 -0.064 0.000 0.913 346 S CB 0.181 63.323 63.200 -0.097 0.000 0.800 346 S HN 0.478 nan 8.310 nan 0.000 0.505 347 K N 0.000 120.381 120.400 -0.032 0.000 2.780 347 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 347 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 347 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543