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 2gp3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASESETLNPS ARIMTFYPTM EEFRNFSRYI AYIESQGAHR AGLAKVVPPK DATA SEQUENCE EWKPRASYDD IDDLVIPAPI QQLVTGQSGL FTQYNIQKKA MTVREFRKIA DATA SEQUENCE NSDKYCTPRY SEFEELERKY WKNLTFNPPI YGADVNGTLY EKHVDEWNIG DATA SEQUENCE RLRTILDLVE KESGITIEGV NTPYLYFGMW KTSFAWHTED MDLYSINYLH DATA SEQUENCE FGEPKSWYSV PPEHGKRLER LAKGFFPGSA QSCEAFLRHK MTLISPLMLK DATA SEQUENCE KYGIPFDKVT QEAGEFMITF PYGYHAGFNH GFNCAESTNF ATRRWIEYGK DATA SEQUENCE QAVLCSCRKD MVKISMDVFV RKFQPERYKL WKAGKDNTVI DHTLPTPEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 S N 0.257 115.957 115.700 0.001 0.000 2.558 3 S HA 0.173 4.647 4.470 0.005 0.000 0.288 3 S C 0.640 175.242 174.600 0.004 0.000 1.318 3 S CA 0.134 58.334 58.200 0.002 0.000 1.056 3 S CB 0.648 63.848 63.200 -0.000 0.000 0.853 3 S HN 0.340 nan 8.310 nan 0.000 0.505 4 E N 1.804 122.008 120.200 0.005 0.000 2.343 4 E HA -0.165 4.188 4.350 0.005 0.000 0.206 4 E C 1.578 178.184 176.600 0.010 0.000 1.314 4 E CA 0.784 57.189 56.400 0.008 0.000 1.034 4 E CB -0.995 28.711 29.700 0.010 0.000 1.027 4 E HN 0.826 nan 8.360 nan 0.000 0.681 5 S N -0.275 115.430 115.700 0.008 0.000 2.387 5 S HA -0.167 4.306 4.470 0.005 0.000 0.226 5 S C 1.262 175.859 174.600 -0.006 0.000 1.026 5 S CA 0.684 58.889 58.200 0.008 0.000 0.972 5 S CB -0.318 62.885 63.200 0.004 0.000 0.814 5 S HN 0.473 nan 8.310 nan 0.000 0.477 6 E N 1.877 122.073 120.200 -0.006 0.000 2.435 6 E HA -0.054 4.299 4.350 0.005 0.000 0.210 6 E C 0.479 177.070 176.600 -0.015 0.000 1.321 6 E CA 0.771 57.164 56.400 -0.012 0.000 1.073 6 E CB -0.974 28.723 29.700 -0.006 0.000 1.086 6 E HN 0.511 nan 8.360 nan 0.000 0.512 7 T N 1.042 115.585 114.554 -0.019 0.000 2.643 7 T HA -0.084 4.269 4.350 0.005 0.000 0.256 7 T C 1.011 175.689 174.700 -0.037 0.000 1.061 7 T CA 0.434 62.523 62.100 -0.019 0.000 1.163 7 T CB 0.020 68.882 68.868 -0.010 0.000 0.865 7 T HN 0.285 nan 8.240 nan 0.000 0.407 8 L N 3.238 124.421 121.223 -0.066 0.000 2.422 8 L HA 0.293 4.636 4.340 0.005 0.000 0.256 8 L C 0.010 176.841 176.870 -0.064 0.000 1.202 8 L CA -0.558 54.237 54.840 -0.076 0.000 1.119 8 L CB -0.236 41.749 42.059 -0.123 0.000 1.383 8 L HN 0.162 nan 8.230 nan 0.000 0.411 9 N N 4.747 123.424 118.700 -0.040 0.000 2.151 9 N HA -0.124 4.619 4.740 0.005 0.000 0.265 9 N C -1.941 173.554 175.510 -0.025 0.000 1.254 9 N CA -0.728 52.306 53.050 -0.026 0.000 0.823 9 N CB 0.690 39.166 38.487 -0.017 0.000 1.061 9 N HN 0.232 nan 8.380 nan 0.000 0.472 10 P HA -0.156 nan 4.420 nan 0.000 0.102 10 P C -0.099 177.210 177.300 0.015 0.000 0.996 10 P CA 0.931 64.034 63.100 0.004 0.000 0.946 10 P CB -0.689 31.021 31.700 0.016 0.000 1.728 11 S N -1.948 113.750 115.700 -0.004 0.000 2.554 11 S HA 0.304 4.777 4.470 0.005 0.000 0.227 11 S C 1.242 175.838 174.600 -0.008 0.000 1.050 11 S CA 0.327 58.523 58.200 -0.007 0.000 0.927 11 S CB -0.266 62.922 63.200 -0.019 0.000 0.859 11 S HN 0.236 nan 8.310 nan 0.000 0.494 12 A N 2.025 124.830 122.820 -0.026 0.000 2.189 12 A HA -0.226 4.098 4.320 0.005 0.000 0.272 12 A C 0.461 178.031 177.584 -0.023 0.000 1.349 12 A CA 0.805 52.814 52.037 -0.048 0.000 0.778 12 A CB -1.660 17.320 19.000 -0.034 0.000 1.088 12 A HN 0.651 nan 8.150 nan 0.000 0.351 13 R N -0.677 119.805 120.500 -0.030 0.000 2.532 13 R HA 0.574 4.917 4.340 0.005 0.000 0.272 13 R C 0.383 176.674 176.300 -0.015 0.000 1.032 13 R CA -0.833 55.257 56.100 -0.016 0.000 1.089 13 R CB 0.718 31.001 30.300 -0.027 0.000 1.098 13 R HN 0.544 nan 8.270 nan 0.000 0.526 14 I N 3.310 123.885 120.570 0.008 0.000 2.668 14 I HA -0.048 4.126 4.170 0.005 0.000 0.285 14 I C 0.475 176.580 176.117 -0.019 0.000 1.168 14 I CA 0.917 62.227 61.300 0.017 0.000 1.424 14 I CB 0.265 38.280 38.000 0.025 0.000 1.377 14 I HN 0.337 nan 8.210 nan 0.000 0.560 15 M N 5.369 124.964 119.600 -0.009 0.000 2.598 15 M HA 0.436 4.920 4.480 0.005 0.000 0.317 15 M C -0.300 175.921 176.300 -0.132 0.000 1.201 15 M CA -0.480 54.744 55.300 -0.127 0.000 0.971 15 M CB 2.003 34.480 32.600 -0.206 0.000 1.657 15 M HN 0.426 nan 8.290 nan 0.000 0.470 16 T N 1.508 115.876 114.554 -0.309 0.000 2.863 16 T HA 0.736 5.089 4.350 0.005 0.000 0.285 16 T C -1.203 173.273 174.700 -0.374 0.000 1.009 16 T CA -0.426 61.559 62.100 -0.192 0.000 0.989 16 T CB 0.875 69.688 68.868 -0.093 0.000 1.004 16 T HN 0.299 nan 8.240 nan 0.000 0.455 17 F N 1.242 121.171 119.950 -0.035 0.000 2.563 17 F HA 0.542 5.072 4.527 0.005 0.000 0.316 17 F C -0.823 174.924 175.800 -0.088 0.000 1.076 17 F CA -1.151 56.918 58.000 0.115 0.000 0.921 17 F CB 1.633 40.782 39.000 0.249 0.000 1.209 17 F HN 0.498 nan 8.300 nan 0.000 0.462 18 Y N 2.523 123.003 120.300 0.300 0.000 2.748 18 Y HA 0.338 4.891 4.550 0.006 0.000 0.359 18 Y C -2.218 173.732 175.900 0.082 0.000 1.030 18 Y CA -2.568 55.602 58.100 0.117 0.000 1.169 18 Y CB -0.100 38.390 38.460 0.049 0.000 1.127 18 Y HN 0.282 nan 8.280 nan 0.000 0.644 19 P HA 0.098 nan 4.420 nan 0.000 0.271 19 P C -0.055 177.142 177.300 -0.172 0.000 1.233 19 P CA -0.083 62.936 63.100 -0.135 0.000 0.789 19 P CB 1.317 32.610 31.700 -0.679 0.000 0.951 20 T N 1.821 116.290 114.554 -0.143 0.000 2.913 20 T HA 0.120 4.473 4.350 0.005 0.000 0.287 20 T C 1.309 175.940 174.700 -0.115 0.000 1.008 20 T CA -0.251 61.788 62.100 -0.102 0.000 1.067 20 T CB 0.507 69.342 68.868 -0.055 0.000 0.996 20 T HN 0.364 nan 8.240 nan 0.000 0.513 21 M N 1.789 121.340 119.600 -0.082 0.000 2.337 21 M HA -0.091 4.392 4.480 0.005 0.000 0.261 21 M C 1.773 178.093 176.300 0.032 0.000 1.067 21 M CA 1.609 56.897 55.300 -0.019 0.000 1.074 21 M CB -0.581 32.027 32.600 0.015 0.000 1.395 21 M HN 0.604 nan 8.290 nan 0.000 0.431 22 E N -0.267 119.930 120.200 -0.005 0.000 2.051 22 E HA -0.163 4.191 4.350 0.005 0.000 0.189 22 E C 1.873 178.459 176.600 -0.023 0.000 0.979 22 E CA 1.530 57.927 56.400 -0.005 0.000 0.803 22 E CB -0.298 29.393 29.700 -0.014 0.000 0.761 22 E HN 0.694 nan 8.360 nan 0.000 0.451 23 E N 0.312 120.472 120.200 -0.067 0.000 2.204 23 E HA -0.142 4.211 4.350 0.005 0.000 0.194 23 E C 1.828 178.332 176.600 -0.161 0.000 0.989 23 E CA 0.491 56.822 56.400 -0.115 0.000 0.824 23 E CB -0.178 29.412 29.700 -0.185 0.000 0.756 23 E HN 0.115 nan 8.360 nan 0.000 0.477 24 F N 1.977 121.713 119.950 -0.357 0.000 2.234 24 F HA -0.039 4.491 4.527 0.005 0.000 0.299 24 F C 2.295 178.051 175.800 -0.074 0.000 1.087 24 F CA 1.062 58.839 58.000 -0.371 0.000 1.340 24 F CB 0.019 38.702 39.000 -0.528 0.000 1.031 24 F HN -0.223 nan 8.300 nan 0.000 0.500 25 R N 0.130 120.615 120.500 -0.026 0.000 2.091 25 R HA -0.181 4.162 4.340 0.005 0.000 0.238 25 R C 0.572 176.839 176.300 -0.056 0.000 1.136 25 R CA 1.221 57.299 56.100 -0.038 0.000 0.959 25 R CB -0.413 29.895 30.300 0.013 0.000 0.856 25 R HN 0.091 nan 8.270 nan 0.000 0.437 26 N N 0.428 119.101 118.700 -0.045 0.000 2.500 26 N HA -0.051 4.692 4.740 0.005 0.000 0.236 26 N C 0.189 175.640 175.510 -0.099 0.000 1.022 26 N CA -0.025 52.989 53.050 -0.061 0.000 0.935 26 N CB 0.612 39.071 38.487 -0.045 0.000 1.147 26 N HN -0.014 nan 8.380 nan 0.000 0.512 27 F N 3.808 123.535 119.950 -0.371 0.000 2.026 27 F HA -0.251 4.279 4.527 0.006 0.000 0.296 27 F C 2.495 177.986 175.800 -0.516 0.000 1.133 27 F CA 2.354 59.946 58.000 -0.681 0.000 1.188 27 F CB -0.582 37.818 39.000 -1.000 0.000 0.968 27 F HN 0.592 nan 8.300 nan 0.000 0.476 28 S N 0.430 115.887 115.700 -0.405 0.000 2.402 28 S HA -0.316 4.157 4.470 0.005 0.000 0.233 28 S C 2.232 176.634 174.600 -0.330 0.000 1.030 28 S CA 1.446 59.402 58.200 -0.406 0.000 1.003 28 S CB -0.943 62.145 63.200 -0.187 0.000 0.813 28 S HN 0.594 nan 8.310 nan 0.000 0.477 29 R N -0.506 119.868 120.500 -0.210 0.000 2.073 29 R HA -0.073 4.270 4.340 0.005 0.000 0.229 29 R C 2.258 178.526 176.300 -0.054 0.000 1.120 29 R CA 1.282 57.322 56.100 -0.100 0.000 0.967 29 R CB -0.517 29.759 30.300 -0.039 0.000 0.862 29 R HN 0.488 nan 8.270 nan 0.000 0.436 30 Y N 0.992 121.153 120.300 -0.232 0.000 2.293 30 Y HA -0.136 4.418 4.550 0.005 0.000 0.291 30 Y C 1.925 177.692 175.900 -0.221 0.000 1.137 30 Y CA 0.958 58.976 58.100 -0.136 0.000 1.202 30 Y CB 0.042 38.477 38.460 -0.041 0.000 0.990 30 Y HN 0.066 nan 8.280 nan 0.000 0.537 31 I N -0.340 119.956 120.570 -0.457 0.000 2.252 31 I HA -0.259 3.914 4.170 0.005 0.000 0.245 31 I C 2.591 178.547 176.117 -0.269 0.000 1.102 31 I CA 1.426 62.451 61.300 -0.459 0.000 1.385 31 I CB -1.878 35.757 38.000 -0.608 0.000 1.064 31 I HN 0.238 nan 8.210 nan 0.000 0.414 32 A N 0.152 122.843 122.820 -0.215 0.000 1.933 32 A HA -0.279 4.044 4.320 0.005 0.000 0.218 32 A C 2.363 179.881 177.584 -0.110 0.000 1.175 32 A CA 1.520 53.480 52.037 -0.127 0.000 0.628 32 A CB -1.060 17.889 19.000 -0.084 0.000 0.814 32 A HN 0.479 nan 8.150 nan 0.000 0.444 33 Y N 0.367 120.518 120.300 -0.247 0.000 2.163 33 Y HA -0.152 4.402 4.550 0.005 0.000 0.288 33 Y C 1.976 177.679 175.900 -0.327 0.000 1.136 33 Y CA 1.437 59.388 58.100 -0.249 0.000 1.147 33 Y CB -0.378 37.922 38.460 -0.265 0.000 0.987 33 Y HN 0.254 nan 8.280 nan 0.000 0.509 34 I N 0.460 120.582 120.570 -0.745 0.000 2.194 34 I HA -0.343 3.831 4.170 0.005 0.000 0.246 34 I C 2.209 178.099 176.117 -0.377 0.000 1.093 34 I CA 2.010 62.794 61.300 -0.861 0.000 1.355 34 I CB -0.389 37.164 38.000 -0.745 0.000 1.046 34 I HN 0.378 nan 8.210 nan 0.000 0.413 35 E N 0.267 120.340 120.200 -0.212 0.000 2.204 35 E HA -0.173 4.180 4.350 0.005 0.000 0.194 35 E C 2.176 178.737 176.600 -0.065 0.000 0.989 35 E CA 1.552 57.896 56.400 -0.094 0.000 0.824 35 E CB -0.127 29.425 29.700 -0.246 0.000 0.756 35 E HN 0.557 nan 8.360 nan 0.000 0.477 36 S N 0.735 116.343 115.700 -0.153 0.000 2.481 36 S HA -0.074 4.399 4.470 0.005 0.000 0.231 36 S C 1.705 176.242 174.600 -0.105 0.000 0.996 36 S CA 0.525 58.667 58.200 -0.097 0.000 0.942 36 S CB 0.117 63.273 63.200 -0.074 0.000 0.768 36 S HN 0.080 nan 8.310 nan 0.000 0.520 37 Q N 0.568 120.255 119.800 -0.189 0.000 2.320 37 Q HA 0.296 4.639 4.340 0.005 0.000 0.201 37 Q C 1.448 177.440 176.000 -0.013 0.000 0.910 37 Q CA 0.596 56.336 55.803 -0.106 0.000 0.946 37 Q CB 0.039 28.711 28.738 -0.109 0.000 1.062 37 Q HN 0.771 nan 8.270 nan 0.000 0.503 38 G N 0.692 109.496 108.800 0.007 0.000 2.184 38 G HA2 -0.396 3.567 3.960 0.005 0.000 0.264 38 G HA3 -0.396 3.567 3.960 0.005 0.000 0.264 38 G C 1.108 175.897 174.900 -0.185 0.000 0.975 38 G CA 0.698 45.754 45.100 -0.075 0.000 0.642 38 G HN 0.496 nan 8.290 nan 0.000 0.536 39 A N 0.818 123.618 122.820 -0.034 0.000 2.032 39 A HA -0.105 4.218 4.320 0.005 0.000 0.221 39 A C 2.024 179.305 177.584 -0.506 0.000 1.165 39 A CA 2.287 54.285 52.037 -0.066 0.000 0.645 39 A CB -0.785 18.344 19.000 0.216 0.000 0.807 39 A HN 1.278 nan 8.150 nan 0.000 0.453 40 H N -0.745 117.799 119.070 -0.877 0.000 2.491 40 H HA 0.001 4.561 4.556 0.005 0.000 0.290 40 H C 1.736 176.669 175.328 -0.660 0.000 1.050 40 H CA 1.202 56.353 56.048 -1.495 0.000 1.309 40 H CB -0.527 28.650 29.762 -0.974 0.000 1.392 40 H HN 0.537 nan 8.280 nan 0.000 0.554 41 R N 0.714 120.699 120.500 -0.859 0.000 2.193 41 R HA 0.032 4.376 4.340 0.005 0.000 0.229 41 R C 2.160 178.320 176.300 -0.234 0.000 1.110 41 R CA 1.016 56.821 56.100 -0.491 0.000 0.988 41 R CB -0.047 30.001 30.300 -0.421 0.000 0.871 41 R HN 0.424 nan 8.270 nan 0.000 0.458 42 A N -0.243 122.457 122.820 -0.200 0.000 2.218 42 A HA 0.254 4.578 4.320 0.005 0.000 0.209 42 A C 1.618 179.228 177.584 0.042 0.000 1.168 42 A CA 0.748 52.762 52.037 -0.038 0.000 0.804 42 A CB 0.099 19.096 19.000 -0.006 0.000 0.834 42 A HN 0.412 nan 8.150 nan 0.000 0.482 43 G N -1.534 107.262 108.800 -0.007 0.000 2.267 43 G HA2 -0.226 3.737 3.960 0.005 0.000 0.257 43 G HA3 -0.226 3.737 3.960 0.005 0.000 0.257 43 G C 0.112 175.215 174.900 0.338 0.000 0.998 43 G CA 0.558 45.750 45.100 0.154 0.000 0.620 43 G HN 0.866 nan 8.290 nan 0.000 0.529 44 L N -0.038 121.355 121.223 0.284 0.000 2.472 44 L HA 0.760 5.103 4.340 0.005 0.000 0.260 44 L C -0.652 176.370 176.870 0.254 0.000 0.963 44 L CA -0.308 54.675 54.840 0.238 0.000 0.829 44 L CB 2.053 44.173 42.059 0.101 0.000 1.348 44 L HN 0.753 nan 8.230 nan 0.000 0.408 45 A N 3.857 126.831 122.820 0.256 0.000 2.539 45 A HA 0.637 4.960 4.320 0.005 0.000 0.296 45 A C -1.736 175.915 177.584 0.112 0.000 1.073 45 A CA -0.684 51.511 52.037 0.265 0.000 0.700 45 A CB 2.288 21.598 19.000 0.515 0.000 1.296 45 A HN 0.618 nan 8.150 nan 0.000 0.405 46 K N 1.084 121.557 120.400 0.121 0.000 2.207 46 K HA 0.722 5.046 4.320 0.005 0.000 0.255 46 K C -1.774 174.923 176.600 0.161 0.000 0.941 46 K CA -0.425 55.889 56.287 0.044 0.000 0.825 46 K CB 1.796 34.253 32.500 -0.071 0.000 1.119 46 K HN 0.454 nan 8.250 nan 0.000 0.430 47 V N 4.161 124.168 119.914 0.156 0.000 2.482 47 V HA 0.246 4.369 4.120 0.005 0.000 0.295 47 V C -0.748 175.356 176.094 0.017 0.000 1.026 47 V CA -0.976 61.414 62.300 0.150 0.000 0.856 47 V CB 1.801 33.778 31.823 0.257 0.000 1.001 47 V HN 0.557 nan 8.190 nan 0.000 0.424 48 V N 7.636 127.424 119.914 -0.210 0.000 2.385 48 V HA 0.330 4.453 4.120 0.005 0.000 0.269 48 V C -2.159 173.771 176.094 -0.272 0.000 1.043 48 V CA -1.911 60.247 62.300 -0.237 0.000 0.906 48 V CB 1.387 32.936 31.823 -0.456 0.000 0.995 48 V HN 0.714 nan 8.190 nan 0.000 0.467 49 P HA 0.164 nan 4.420 nan 0.000 0.269 49 P C -2.500 174.506 177.300 -0.491 0.000 1.209 49 P CA -1.178 61.498 63.100 -0.706 0.000 0.776 49 P CB -0.232 31.283 31.700 -0.307 0.000 0.876 50 P HA 0.011 nan 4.420 nan 0.000 0.267 50 P C 0.455 177.698 177.300 -0.095 0.000 1.205 50 P CA 0.105 63.024 63.100 -0.302 0.000 0.765 50 P CB 0.774 32.275 31.700 -0.332 0.000 0.828 51 K N 2.474 122.864 120.400 -0.018 0.000 2.108 51 K HA -0.242 4.081 4.320 0.005 0.000 0.219 51 K C 0.985 177.624 176.600 0.064 0.000 1.054 51 K CA 2.277 58.585 56.287 0.035 0.000 0.945 51 K CB -0.593 31.923 32.500 0.028 0.000 0.728 51 K HN 0.569 nan 8.250 nan 0.000 0.462 52 E N -0.600 119.637 120.200 0.060 0.000 2.322 52 E HA 0.003 4.357 4.350 0.005 0.000 0.195 52 E C -0.680 176.013 176.600 0.154 0.000 1.198 52 E CA 0.187 56.635 56.400 0.080 0.000 1.132 52 E CB -0.518 29.221 29.700 0.064 0.000 1.213 52 E HN 0.334 nan 8.360 nan 0.000 0.450 53 W N 1.834 123.105 121.300 -0.049 0.000 2.883 53 W HA 0.407 5.070 4.660 0.005 0.000 0.335 53 W C -1.261 175.258 176.519 -0.001 0.000 1.083 53 W CA -0.905 56.424 57.345 -0.027 0.000 1.233 53 W CB 1.298 30.704 29.460 -0.090 0.000 1.412 53 W HN -0.105 nan 8.180 nan 0.000 0.490 54 K N 5.187 124.996 120.400 -0.985 0.000 2.569 54 K HA 0.350 4.673 4.320 0.005 0.000 0.259 54 K C -2.591 173.238 176.600 -1.286 0.000 0.932 54 K CA -1.376 54.300 56.287 -1.019 0.000 0.833 54 K CB 2.507 34.790 32.500 -0.361 0.000 1.340 54 K HN 0.177 nan 8.250 nan 0.000 0.429 55 P HA -0.102 nan 4.420 nan 0.000 0.225 55 P C -0.396 176.573 177.300 -0.552 0.000 1.156 55 P CA 0.749 63.266 63.100 -0.972 0.000 0.787 55 P CB 0.510 31.351 31.700 -1.432 0.000 0.802 56 R N -1.504 118.731 120.500 -0.441 0.000 2.668 56 R HA 0.567 4.910 4.340 0.005 0.000 0.272 56 R C 0.727 176.810 176.300 -0.362 0.000 1.019 56 R CA -0.218 55.650 56.100 -0.387 0.000 0.894 56 R CB 1.416 31.401 30.300 -0.524 0.000 1.228 56 R HN -0.219 nan 8.270 nan 0.000 0.460 57 A N 1.747 124.412 122.820 -0.259 0.000 1.845 57 A HA -0.005 4.318 4.320 0.005 0.000 0.215 57 A C 0.436 177.879 177.584 -0.236 0.000 1.195 57 A CA 1.758 53.682 52.037 -0.188 0.000 0.616 57 A CB -0.316 18.614 19.000 -0.116 0.000 0.832 57 A HN 0.765 nan 8.150 nan 0.000 0.443 58 S N -3.424 112.085 115.700 -0.318 0.000 2.537 58 S HA 0.584 5.057 4.470 0.005 0.000 0.270 58 S C -0.869 173.503 174.600 -0.380 0.000 1.142 58 S CA -0.582 57.444 58.200 -0.290 0.000 0.870 58 S CB 0.550 63.681 63.200 -0.117 0.000 1.112 58 S HN 0.278 nan 8.310 nan 0.000 0.466 59 Y N 1.105 121.378 120.300 -0.045 0.000 2.811 59 Y HA 0.342 4.895 4.550 0.005 0.000 0.330 59 Y C 0.856 176.707 175.900 -0.082 0.000 1.081 59 Y CA -0.695 57.377 58.100 -0.048 0.000 1.408 59 Y CB 0.008 38.403 38.460 -0.107 0.000 1.235 59 Y HN 0.633 nan 8.280 nan 0.000 0.529 60 D N -0.193 120.224 120.400 0.028 0.000 2.249 60 D HA -0.093 4.550 4.640 0.005 0.000 0.205 60 D C 0.241 176.557 176.300 0.028 0.000 0.962 60 D CA 0.961 54.970 54.000 0.015 0.000 0.860 60 D CB 0.274 41.071 40.800 -0.005 0.000 0.955 60 D HN 0.282 nan 8.370 nan 0.000 0.505 61 D N 0.378 120.795 120.400 0.028 0.000 2.499 61 D HA 0.256 4.900 4.640 0.005 0.000 0.225 61 D C 0.517 176.859 176.300 0.070 0.000 1.124 61 D CA -0.195 53.825 54.000 0.034 0.000 0.938 61 D CB -0.099 40.709 40.800 0.013 0.000 1.014 61 D HN 0.069 nan 8.370 nan 0.000 0.517 62 I N 1.178 121.801 120.570 0.088 0.000 5.275 62 I HA -0.113 4.060 4.170 0.005 0.000 0.387 62 I C 0.903 177.079 176.117 0.099 0.000 1.037 62 I CA 0.033 61.409 61.300 0.127 0.000 1.615 62 I CB 0.443 38.584 38.000 0.235 0.000 2.342 62 I HN 0.173 nan 8.210 nan 0.000 0.760 63 D N 0.807 121.255 120.400 0.081 0.000 2.389 63 D HA -0.206 4.437 4.640 0.005 0.000 0.221 63 D C 0.687 176.999 176.300 0.020 0.000 0.974 63 D CA 1.036 55.069 54.000 0.054 0.000 0.923 63 D CB -0.179 40.648 40.800 0.045 0.000 0.892 63 D HN 0.365 nan 8.370 nan 0.000 0.518 64 D N -0.202 120.211 120.400 0.023 0.000 2.367 64 D HA 0.076 4.719 4.640 0.005 0.000 0.207 64 D C 0.631 176.932 176.300 0.001 0.000 1.034 64 D CA -0.396 53.610 54.000 0.011 0.000 0.861 64 D CB 0.112 40.922 40.800 0.016 0.000 0.943 64 D HN 0.109 nan 8.370 nan 0.000 0.515 65 L N 1.403 122.628 121.223 0.004 0.000 2.543 65 L HA 0.041 4.384 4.340 0.005 0.000 0.285 65 L C -0.482 176.357 176.870 -0.052 0.000 1.236 65 L CA 0.148 54.987 54.840 -0.001 0.000 0.871 65 L CB 0.602 42.683 42.059 0.036 0.000 1.121 65 L HN -0.224 nan 8.230 nan 0.000 0.501 66 V N 7.044 126.940 119.914 -0.031 0.000 2.407 66 V HA 0.301 4.424 4.120 0.005 0.000 0.278 66 V C 0.466 176.523 176.094 -0.061 0.000 1.037 66 V CA -0.340 61.932 62.300 -0.045 0.000 0.900 66 V CB 1.157 32.968 31.823 -0.020 0.000 0.983 66 V HN 0.599 nan 8.190 nan 0.000 0.459 67 I N 8.097 128.610 120.570 -0.095 0.000 2.316 67 I HA 0.234 4.407 4.170 0.005 0.000 0.286 67 I C -1.002 175.073 176.117 -0.069 0.000 1.107 67 I CA -1.552 59.686 61.300 -0.104 0.000 1.219 67 I CB 1.462 39.358 38.000 -0.173 0.000 1.455 67 I HN 0.518 nan 8.210 nan 0.000 0.498 68 P HA -0.151 nan 4.420 nan 0.000 0.221 68 P C 0.519 177.792 177.300 -0.046 0.000 1.145 68 P CA 1.001 64.074 63.100 -0.044 0.000 0.795 68 P CB 0.446 32.122 31.700 -0.041 0.000 0.775 69 A N 0.068 122.845 122.820 -0.070 0.000 3.410 69 A HA 0.446 4.770 4.320 0.005 0.000 0.276 69 A C -2.553 174.993 177.584 -0.064 0.000 0.995 69 A CA -1.382 50.618 52.037 -0.062 0.000 0.934 69 A CB 0.175 19.129 19.000 -0.078 0.000 1.191 69 A HN 0.043 nan 8.150 nan 0.000 0.511 70 P HA 0.319 nan 4.420 nan 0.000 0.269 70 P C -0.501 176.817 177.300 0.031 0.000 1.215 70 P CA 0.364 63.467 63.100 0.006 0.000 0.780 70 P CB 1.124 32.866 31.700 0.070 0.000 0.898 71 I N 1.197 121.808 120.570 0.067 0.000 2.499 71 I HA 0.247 4.420 4.170 0.005 0.000 0.288 71 I C 0.349 176.535 176.117 0.115 0.000 1.048 71 I CA -0.746 60.602 61.300 0.080 0.000 1.062 71 I CB 2.263 40.304 38.000 0.068 0.000 1.238 71 I HN 0.310 nan 8.210 nan 0.000 0.426 72 Q N 6.026 125.877 119.800 0.085 0.000 2.274 72 Q HA 0.309 4.652 4.340 0.005 0.000 0.256 72 Q C -1.032 175.011 176.000 0.073 0.000 0.927 72 Q CA -0.565 55.279 55.803 0.069 0.000 0.939 72 Q CB 1.051 29.821 28.738 0.053 0.000 1.201 72 Q HN 0.513 nan 8.270 nan 0.000 0.426 73 Q N 4.321 124.155 119.800 0.056 0.000 2.421 73 Q HA 0.285 4.628 4.340 0.005 0.000 0.242 73 Q C -0.851 175.167 176.000 0.029 0.000 1.024 73 Q CA -0.164 55.668 55.803 0.048 0.000 0.891 73 Q CB 0.892 29.642 28.738 0.020 0.000 1.222 73 Q HN 0.556 nan 8.270 nan 0.000 0.483 74 L N 3.491 124.760 121.223 0.078 0.000 2.260 74 L HA 0.344 4.687 4.340 0.005 0.000 0.289 74 L C -0.547 176.395 176.870 0.120 0.000 1.057 74 L CA -0.691 54.198 54.840 0.083 0.000 0.811 74 L CB 1.020 43.139 42.059 0.099 0.000 1.184 74 L HN 0.319 nan 8.230 nan 0.000 0.429 75 V N 2.588 122.520 119.914 0.031 0.000 2.435 75 V HA 0.466 4.589 4.120 0.005 0.000 0.290 75 V C 0.167 176.312 176.094 0.086 0.000 1.030 75 V CA -0.439 61.879 62.300 0.031 0.000 0.881 75 V CB 1.760 33.478 31.823 -0.174 0.000 0.983 75 V HN 0.734 nan 8.190 nan 0.000 0.445 76 T N 2.792 117.482 114.554 0.227 0.000 2.893 76 T HA 0.872 5.225 4.350 0.005 0.000 0.291 76 T C -0.220 174.685 174.700 0.342 0.000 1.028 76 T CA 0.449 62.692 62.100 0.237 0.000 0.995 76 T CB 1.474 70.476 68.868 0.223 0.000 1.051 76 T HN 1.541 nan 8.240 nan 0.000 0.470 77 G N 2.432 111.386 108.800 0.256 0.000 2.369 77 G HA2 0.441 4.404 3.960 0.005 0.000 0.307 77 G HA3 0.441 4.404 3.960 0.005 0.000 0.307 77 G C -1.894 172.947 174.900 -0.098 0.000 1.327 77 G CA -0.228 44.891 45.100 0.031 0.000 0.963 77 G HN 0.989 nan 8.290 nan 0.000 0.590 78 Q N -1.525 118.000 119.800 -0.459 0.000 2.482 78 Q HA 0.633 4.976 4.340 0.005 0.000 0.286 78 Q C 0.069 175.800 176.000 -0.448 0.000 1.007 78 Q CA -0.293 55.335 55.803 -0.291 0.000 0.801 78 Q CB 1.610 30.273 28.738 -0.125 0.000 1.455 78 Q HN 2.433 nan 8.270 nan 0.000 0.398 79 S N -0.602 114.974 115.700 -0.206 0.000 3.231 79 S HA -0.180 4.294 4.470 0.005 0.000 0.334 79 S C 1.069 175.488 174.600 -0.301 0.000 0.910 79 S CA 1.099 59.195 58.200 -0.174 0.000 1.342 79 S CB -2.300 60.814 63.200 -0.142 0.000 0.950 79 S HN 2.283 nan 8.310 nan 0.000 0.526 80 G N 0.825 109.476 108.800 -0.247 0.000 2.304 80 G HA2 -0.294 3.669 3.960 0.005 0.000 0.252 80 G HA3 -0.294 3.669 3.960 0.005 0.000 0.252 80 G C 0.030 174.683 174.900 -0.412 0.000 1.014 80 G CA 0.344 45.295 45.100 -0.248 0.000 0.619 80 G HN 1.197 nan 8.290 nan 0.000 0.525 81 L N 0.289 121.024 121.223 -0.815 0.000 2.313 81 L HA 0.813 5.156 4.340 0.005 0.000 0.283 81 L C -0.449 175.956 176.870 -0.776 0.000 1.013 81 L CA -0.987 53.509 54.840 -0.574 0.000 0.816 81 L CB 1.238 42.944 42.059 -0.588 0.000 1.236 81 L HN 0.071 nan 8.230 nan 0.000 0.419 82 F N -0.116 119.955 119.950 0.202 0.000 2.626 82 F HA 0.605 5.135 4.527 0.005 0.000 0.311 82 F C 0.012 175.901 175.800 0.149 0.000 1.088 82 F CA -0.765 57.333 58.000 0.163 0.000 0.949 82 F CB 2.393 41.443 39.000 0.084 0.000 1.322 82 F HN 0.146 nan 8.300 nan 0.000 0.461 83 T N 1.025 115.761 114.554 0.303 0.000 2.841 83 T HA 0.337 4.690 4.350 0.005 0.000 0.285 83 T C -1.192 173.531 174.700 0.038 0.000 0.991 83 T CA -0.711 61.430 62.100 0.069 0.000 0.966 83 T CB 1.620 70.513 68.868 0.041 0.000 0.962 83 T HN 0.566 nan 8.240 nan 0.000 0.438 84 Q N 2.784 122.526 119.800 -0.096 0.000 2.325 84 Q HA 0.433 4.776 4.340 0.005 0.000 0.262 84 Q C -1.535 174.356 176.000 -0.181 0.000 0.968 84 Q CA -0.668 55.107 55.803 -0.046 0.000 0.877 84 Q CB 0.718 29.448 28.738 -0.014 0.000 1.253 84 Q HN 0.627 nan 8.270 nan 0.000 0.448 85 Y N 2.091 122.415 120.300 0.039 0.000 2.342 85 Y HA 0.340 4.893 4.550 0.005 0.000 0.334 85 Y C 0.053 175.974 175.900 0.034 0.000 1.067 85 Y CA -0.875 57.247 58.100 0.037 0.000 1.128 85 Y CB 1.335 39.815 38.460 0.033 0.000 1.200 85 Y HN 0.534 nan 8.280 nan 0.000 0.464 86 N N 4.194 122.985 118.700 0.151 0.000 2.546 86 N HA 0.308 5.051 4.740 0.005 0.000 0.238 86 N C -0.927 174.643 175.510 0.099 0.000 0.984 86 N CA -0.193 52.922 53.050 0.107 0.000 0.935 86 N CB 1.222 39.753 38.487 0.073 0.000 1.122 86 N HN 0.587 nan 8.380 nan 0.000 0.510 87 I N 1.682 122.307 120.570 0.092 0.000 2.322 87 I HA 0.034 4.208 4.170 0.005 0.000 0.292 87 I C 0.997 177.147 176.117 0.056 0.000 1.060 87 I CA -0.263 61.079 61.300 0.069 0.000 1.309 87 I CB 0.637 38.674 38.000 0.061 0.000 1.415 87 I HN 0.245 nan 8.210 nan 0.000 0.492 88 Q N 7.154 126.980 119.800 0.044 0.000 2.286 88 Q HA 0.069 4.412 4.340 0.005 0.000 0.265 88 Q C 0.177 176.196 176.000 0.031 0.000 1.080 88 Q CA -0.203 55.619 55.803 0.031 0.000 0.906 88 Q CB 0.781 29.530 28.738 0.019 0.000 1.227 88 Q HN 0.484 nan 8.270 nan 0.000 0.409 89 K N 2.984 123.405 120.400 0.036 0.000 3.054 89 K HA 0.241 4.565 4.320 0.005 0.000 0.348 89 K C -0.082 176.534 176.600 0.028 0.000 1.024 89 K CA 0.156 56.466 56.287 0.038 0.000 1.316 89 K CB 0.086 32.617 32.500 0.052 0.000 1.328 89 K HN 0.557 nan 8.250 nan 0.000 0.534 90 K N -1.164 119.254 120.400 0.030 0.000 2.536 90 K HA 0.452 4.775 4.320 0.005 0.000 0.269 90 K C -1.550 175.062 176.600 0.018 0.000 0.965 90 K CA -0.546 55.753 56.287 0.020 0.000 0.860 90 K CB 1.776 34.288 32.500 0.020 0.000 1.423 90 K HN 0.552 nan 8.250 nan 0.000 0.438 91 A N 2.593 125.418 122.820 0.008 0.000 2.583 91 A HA -0.014 4.310 4.320 0.005 0.000 0.254 91 A C -0.222 177.369 177.584 0.011 0.000 0.960 91 A CA 1.396 53.434 52.037 0.003 0.000 0.904 91 A CB -0.484 18.518 19.000 0.003 0.000 0.827 91 A HN 0.763 nan 8.150 nan 0.000 0.450 92 M N 2.505 122.106 119.600 0.003 0.000 2.414 92 M HA 0.442 4.926 4.480 0.005 0.000 0.287 92 M C -0.343 175.951 176.300 -0.011 0.000 1.181 92 M CA -0.244 55.066 55.300 0.017 0.000 0.933 92 M CB 2.175 34.809 32.600 0.056 0.000 1.732 92 M HN 0.887 nan 8.290 nan 0.000 0.486 93 T N 1.335 115.888 114.554 -0.001 0.000 2.918 93 T HA 0.418 4.771 4.350 0.005 0.000 0.283 93 T C 0.933 175.613 174.700 -0.033 0.000 1.001 93 T CA -0.573 61.511 62.100 -0.027 0.000 1.041 93 T CB 1.202 70.066 68.868 -0.008 0.000 1.028 93 T HN 0.527 nan 8.240 nan 0.000 0.511 94 V N 4.076 123.927 119.914 -0.105 0.000 2.490 94 V HA -0.086 4.037 4.120 0.005 0.000 0.250 94 V C 2.739 178.867 176.094 0.057 0.000 1.061 94 V CA 1.947 64.173 62.300 -0.123 0.000 1.064 94 V CB -0.752 30.939 31.823 -0.221 0.000 0.670 94 V HN 0.791 nan 8.190 nan 0.000 0.461 95 R N 0.067 120.585 120.500 0.030 0.000 2.075 95 R HA -0.169 4.174 4.340 0.005 0.000 0.232 95 R C 2.324 178.639 176.300 0.025 0.000 1.126 95 R CA 1.777 57.891 56.100 0.024 0.000 0.963 95 R CB -0.142 30.164 30.300 0.010 0.000 0.858 95 R HN 0.623 nan 8.270 nan 0.000 0.435 96 E N -0.539 119.686 120.200 0.043 0.000 2.110 96 E HA -0.221 4.132 4.350 0.005 0.000 0.193 96 E C 1.696 178.336 176.600 0.067 0.000 0.988 96 E CA 1.223 57.650 56.400 0.044 0.000 0.804 96 E CB -0.179 29.552 29.700 0.052 0.000 0.745 96 E HN 0.290 nan 8.360 nan 0.000 0.458 97 F N 2.337 122.279 119.950 -0.014 0.000 2.084 97 F HA -0.171 4.359 4.527 0.005 0.000 0.296 97 F C 2.541 178.359 175.800 0.030 0.000 1.111 97 F CA 1.937 59.959 58.000 0.035 0.000 1.224 97 F CB -0.070 38.967 39.000 0.061 0.000 0.991 97 F HN -0.179 nan 8.300 nan 0.000 0.471 98 R N 0.621 121.143 120.500 0.037 0.000 2.127 98 R HA -0.157 4.186 4.340 0.005 0.000 0.238 98 R C 1.942 178.028 176.300 -0.357 0.000 1.134 98 R CA 1.891 57.711 56.100 -0.467 0.000 0.975 98 R CB -0.737 29.096 30.300 -0.779 0.000 0.865 98 R HN 0.229 nan 8.270 nan 0.000 0.447 99 K N 0.611 120.896 120.400 -0.191 0.000 2.057 99 K HA -0.036 4.287 4.320 0.005 0.000 0.206 99 K C 2.137 178.679 176.600 -0.098 0.000 1.050 99 K CA 1.757 57.969 56.287 -0.124 0.000 0.935 99 K CB -0.146 32.314 32.500 -0.066 0.000 0.715 99 K HN 0.265 nan 8.250 nan 0.000 0.439 100 I N 0.939 121.435 120.570 -0.122 0.000 2.286 100 I HA -0.196 3.977 4.170 0.005 0.000 0.245 100 I C 2.476 178.551 176.117 -0.071 0.000 1.104 100 I CA 0.815 62.080 61.300 -0.058 0.000 1.397 100 I CB -0.429 37.496 38.000 -0.125 0.000 1.072 100 I HN 0.097 nan 8.210 nan 0.000 0.417 101 A N 0.870 123.519 122.820 -0.284 0.000 2.024 101 A HA -0.179 4.145 4.320 0.005 0.000 0.220 101 A C 1.950 179.545 177.584 0.017 0.000 1.164 101 A CA 1.723 53.658 52.037 -0.169 0.000 0.643 101 A CB -0.473 18.443 19.000 -0.140 0.000 0.806 101 A HN 0.464 nan 8.150 nan 0.000 0.451 102 N N -0.137 118.540 118.700 -0.038 0.000 2.322 102 N HA 0.005 4.748 4.740 0.005 0.000 0.181 102 N C 0.500 176.025 175.510 0.025 0.000 1.088 102 N CA 0.752 53.803 53.050 0.001 0.000 0.885 102 N CB 0.008 38.457 38.487 -0.064 0.000 1.013 102 N HN 0.503 nan 8.380 nan 0.000 0.472 103 S N 1.235 116.953 115.700 0.031 0.000 2.702 103 S HA -0.093 4.380 4.470 0.005 0.000 0.314 103 S C 0.814 175.428 174.600 0.023 0.000 1.244 103 S CA -0.186 58.028 58.200 0.023 0.000 1.058 103 S CB 0.703 63.928 63.200 0.042 0.000 0.783 103 S HN 0.083 nan 8.310 nan 0.000 0.503 104 D N 2.231 122.627 120.400 -0.006 0.000 2.397 104 D HA -0.165 4.479 4.640 0.005 0.000 0.219 104 D C 1.628 177.914 176.300 -0.025 0.000 0.975 104 D CA 1.603 55.599 54.000 -0.007 0.000 0.940 104 D CB -0.028 40.761 40.800 -0.019 0.000 0.884 104 D HN 0.893 nan 8.370 nan 0.000 0.505 105 K N -1.804 118.542 120.400 -0.090 0.000 2.372 105 K HA 0.058 4.381 4.320 0.005 0.000 0.200 105 K C 0.427 176.882 176.600 -0.243 0.000 1.022 105 K CA 0.172 56.340 56.287 -0.199 0.000 1.125 105 K CB 0.133 32.425 32.500 -0.347 0.000 0.855 105 K HN 0.244 nan 8.250 nan 0.000 0.524 106 Y N -0.518 119.824 120.300 0.070 0.000 2.666 106 Y HA 0.212 4.765 4.550 0.005 0.000 0.260 106 Y C 0.520 176.519 175.900 0.165 0.000 1.089 106 Y CA -1.256 56.904 58.100 0.100 0.000 1.246 106 Y CB 0.984 39.463 38.460 0.032 0.000 1.353 106 Y HN 0.192 nan 8.280 nan 0.000 0.558 107 C N 1.710 121.167 119.300 0.263 0.000 2.500 107 C HA 0.396 4.860 4.460 0.005 0.000 0.367 107 C C 1.126 176.213 174.990 0.161 0.000 1.283 107 C CA 0.063 59.202 59.018 0.202 0.000 2.456 107 C CB 0.309 28.113 27.740 0.107 0.000 2.457 107 C HN 0.328 nan 8.230 nan 0.000 0.632 108 T N 5.712 120.288 114.554 0.037 0.000 2.855 108 T HA 0.303 4.657 4.350 0.005 0.000 0.322 108 T C -2.082 172.446 174.700 -0.286 0.000 1.088 108 T CA 0.043 61.945 62.100 -0.331 0.000 1.104 108 T CB 0.286 69.024 68.868 -0.217 0.000 0.996 108 T HN 0.798 nan 8.240 nan 0.000 0.549 109 P HA 0.518 nan 4.420 nan 0.000 0.295 109 P C -1.261 175.978 177.300 -0.102 0.000 1.303 109 P CA -1.107 61.862 63.100 -0.219 0.000 0.907 109 P CB 1.083 32.648 31.700 -0.225 0.000 1.322 110 R N 0.437 120.903 120.500 -0.057 0.000 2.522 110 R HA 0.306 4.650 4.340 0.005 0.000 0.284 110 R C -0.262 176.058 176.300 0.034 0.000 1.032 110 R CA 0.556 56.630 56.100 -0.043 0.000 1.049 110 R CB -1.184 29.094 30.300 -0.036 0.000 0.956 110 R HN 0.575 nan 8.270 nan 0.000 0.422 111 Y N -1.448 118.805 120.300 -0.080 0.000 2.480 111 Y HA 0.411 4.964 4.550 0.006 0.000 0.329 111 Y C 0.134 176.026 175.900 -0.014 0.000 1.127 111 Y CA -1.021 57.043 58.100 -0.060 0.000 1.037 111 Y CB 1.244 39.640 38.460 -0.107 0.000 1.320 111 Y HN 0.471 nan 8.280 nan 0.000 0.446 112 S N 2.347 118.112 115.700 0.109 0.000 2.294 112 S HA 0.141 4.614 4.470 0.005 0.000 0.203 112 S C 0.121 174.836 174.600 0.192 0.000 1.022 112 S CA 0.998 59.226 58.200 0.048 0.000 0.955 112 S CB -0.326 62.916 63.200 0.071 0.000 0.943 112 S HN 0.820 nan 8.310 nan 0.000 0.472 113 E N -0.041 120.331 120.200 0.287 0.000 2.232 113 E HA 0.299 4.653 4.350 0.005 0.000 0.265 113 E C 0.364 177.208 176.600 0.407 0.000 1.001 113 E CA -0.507 56.094 56.400 0.335 0.000 0.870 113 E CB 0.449 30.289 29.700 0.234 0.000 1.175 113 E HN 0.428 nan 8.360 nan 0.000 0.407 114 F N 1.459 121.555 119.950 0.242 0.000 2.126 114 F HA -0.223 4.307 4.527 0.005 0.000 0.299 114 F C 2.110 177.980 175.800 0.117 0.000 1.096 114 F CA 2.013 60.086 58.000 0.122 0.000 1.255 114 F CB 0.049 39.143 39.000 0.157 0.000 0.997 114 F HN 0.660 nan 8.300 nan 0.000 0.479 115 E N 0.119 120.416 120.200 0.162 0.000 2.136 115 E HA -0.374 3.979 4.350 0.005 0.000 0.202 115 E C 2.194 178.766 176.600 -0.047 0.000 1.019 115 E CA 1.936 58.376 56.400 0.066 0.000 0.819 115 E CB -0.345 29.469 29.700 0.189 0.000 0.739 115 E HN 0.762 nan 8.360 nan 0.000 0.458 116 E N -0.141 120.060 120.200 0.002 0.000 2.112 116 E HA -0.133 4.220 4.350 0.005 0.000 0.190 116 E C 2.244 178.796 176.600 -0.081 0.000 0.979 116 E CA 0.298 56.708 56.400 0.016 0.000 0.814 116 E CB -0.059 29.704 29.700 0.104 0.000 0.762 116 E HN 0.277 nan 8.360 nan 0.000 0.460 117 L N 1.512 122.573 121.223 -0.270 0.000 2.093 117 L HA -0.155 4.188 4.340 0.005 0.000 0.208 117 L C 2.317 179.001 176.870 -0.310 0.000 1.085 117 L CA 1.958 56.523 54.840 -0.459 0.000 0.755 117 L CB -0.624 40.805 42.059 -1.050 0.000 0.904 117 L HN 0.341 nan 8.230 nan 0.000 0.435 118 E N -0.064 119.869 120.200 -0.445 0.000 2.077 118 E HA -0.270 4.083 4.350 0.005 0.000 0.193 118 E C 2.230 178.879 176.600 0.081 0.000 0.989 118 E CA 1.149 57.419 56.400 -0.217 0.000 0.800 118 E CB 0.001 29.469 29.700 -0.387 0.000 0.746 118 E HN 0.411 nan 8.360 nan 0.000 0.452 119 R N 0.229 120.770 120.500 0.069 0.000 2.081 119 R HA -0.075 4.268 4.340 0.005 0.000 0.235 119 R C 2.481 178.847 176.300 0.111 0.000 1.131 119 R CA 1.567 57.757 56.100 0.150 0.000 0.960 119 R CB -0.027 30.337 30.300 0.108 0.000 0.856 119 R HN 0.087 nan 8.270 nan 0.000 0.436 120 K N -0.526 119.922 120.400 0.081 0.000 2.147 120 K HA -0.203 4.120 4.320 0.005 0.000 0.205 120 K C 1.930 178.558 176.600 0.047 0.000 1.049 120 K CA 1.342 57.710 56.287 0.136 0.000 0.936 120 K CB -0.227 32.407 32.500 0.223 0.000 0.722 120 K HN 0.201 nan 8.250 nan 0.000 0.446 121 Y N 0.135 120.305 120.300 -0.217 0.000 2.114 121 Y HA -0.256 4.297 4.550 0.005 0.000 0.284 121 Y C 1.616 177.061 175.900 -0.759 0.000 1.143 121 Y CA 1.575 59.228 58.100 -0.745 0.000 1.135 121 Y CB -0.482 37.127 38.460 -1.419 0.000 0.980 121 Y HN 0.070 nan 8.280 nan 0.000 0.499 122 W N 0.800 121.869 121.300 -0.384 0.000 2.465 122 W HA -0.024 4.639 4.660 0.005 0.000 0.268 122 W C 2.486 178.799 176.519 -0.344 0.000 1.242 122 W CA 1.094 58.200 57.345 -0.398 0.000 1.248 122 W CB -0.029 29.390 29.460 -0.069 0.000 1.118 122 W HN -0.018 nan 8.180 nan 0.000 0.587 123 K N -0.014 120.337 120.400 -0.082 0.000 2.262 123 K HA -0.011 4.312 4.320 0.005 0.000 0.200 123 K C 1.028 177.535 176.600 -0.156 0.000 1.049 123 K CA 0.830 57.100 56.287 -0.028 0.000 0.979 123 K CB 0.039 32.585 32.500 0.076 0.000 0.773 123 K HN 0.049 nan 8.250 nan 0.000 0.474 124 N N 1.174 119.686 118.700 -0.314 0.000 2.171 124 N HA 0.012 4.756 4.740 0.005 0.000 0.212 124 N C 1.471 176.543 175.510 -0.730 0.000 1.184 124 N CA 0.077 52.920 53.050 -0.344 0.000 0.888 124 N CB 0.606 39.096 38.487 0.004 0.000 1.038 124 N HN 0.237 nan 8.380 nan 0.000 0.517 125 L N -0.060 120.561 121.223 -1.003 0.000 2.349 125 L HA -0.009 4.335 4.340 0.005 0.000 0.220 125 L C 1.661 178.045 176.870 -0.810 0.000 1.130 125 L CA 1.459 55.649 54.840 -1.084 0.000 0.791 125 L CB -1.048 40.105 42.059 -1.510 0.000 0.918 125 L HN -0.037 nan 8.230 nan 0.000 0.444 126 T N -3.485 110.527 114.554 -0.904 0.000 3.107 126 T HA 0.274 4.627 4.350 0.005 0.000 0.249 126 T C 0.302 174.719 174.700 -0.472 0.000 1.096 126 T CA -0.378 61.331 62.100 -0.651 0.000 1.012 126 T CB -0.596 67.931 68.868 -0.568 0.000 0.977 126 T HN 0.305 nan 8.240 nan 0.000 0.527 127 F N 1.273 121.124 119.950 -0.166 0.000 2.492 127 F HA 0.481 5.011 4.527 0.005 0.000 0.327 127 F C 0.805 176.556 175.800 -0.082 0.000 1.079 127 F CA -1.530 56.411 58.000 -0.098 0.000 0.967 127 F CB 0.918 39.867 39.000 -0.085 0.000 1.169 127 F HN -0.045 nan 8.300 nan 0.000 0.472 128 N N 1.271 120.084 118.700 0.188 0.000 2.681 128 N HA -0.132 4.611 4.740 0.005 0.000 0.259 128 N C -2.670 172.943 175.510 0.172 0.000 1.066 128 N CA -0.241 52.922 53.050 0.188 0.000 0.717 128 N CB -0.866 37.740 38.487 0.198 0.000 0.885 128 N HN 0.228 nan 8.380 nan 0.000 0.547 129 P HA -0.019 nan 4.420 nan 0.000 0.247 129 P C -1.869 175.429 177.300 -0.004 0.000 1.141 129 P CA -0.060 63.059 63.100 0.032 0.000 0.858 129 P CB 0.264 31.993 31.700 0.048 0.000 0.804 130 P HA 0.212 nan 4.420 nan 0.000 0.277 130 P C -0.272 176.951 177.300 -0.129 0.000 1.276 130 P CA -0.002 62.965 63.100 -0.221 0.000 0.788 130 P CB 1.115 32.722 31.700 -0.156 0.000 1.114 131 I N -0.489 120.023 120.570 -0.098 0.000 2.465 131 I HA 0.289 4.462 4.170 0.005 0.000 0.291 131 I C -0.761 175.613 176.117 0.429 0.000 1.014 131 I CA -0.871 60.508 61.300 0.132 0.000 1.093 131 I CB 1.753 39.819 38.000 0.110 0.000 1.267 131 I HN 0.249 nan 8.210 nan 0.000 0.431 132 Y N 4.058 124.492 120.300 0.223 0.000 2.326 132 Y HA 0.538 5.091 4.550 0.005 0.000 0.331 132 Y C 0.466 176.395 175.900 0.049 0.000 0.962 132 Y CA -1.883 56.335 58.100 0.196 0.000 1.167 132 Y CB 1.984 40.518 38.460 0.123 0.000 1.148 132 Y HN 0.589 nan 8.280 nan 0.000 0.463 133 G N 4.971 113.708 108.800 -0.105 0.000 3.213 133 G HA2 0.473 4.437 3.960 0.005 0.000 0.263 133 G HA3 0.473 4.437 3.960 0.005 0.000 0.263 133 G C -0.136 174.493 174.900 -0.452 0.000 0.829 133 G CA 0.137 45.044 45.100 -0.322 0.000 1.983 133 G HN 0.793 nan 8.290 nan 0.000 0.616 134 A N 1.606 124.065 122.820 -0.602 0.000 2.264 134 A HA 0.598 4.921 4.320 0.005 0.000 0.304 134 A C 0.609 177.686 177.584 -0.846 0.000 1.100 134 A CA -0.452 51.058 52.037 -0.877 0.000 0.839 134 A CB 0.460 18.987 19.000 -0.788 0.000 1.121 134 A HN 0.565 nan 8.150 nan 0.000 0.496 135 D N -0.558 119.043 120.400 -1.331 0.000 2.697 135 D HA -0.124 4.520 4.640 0.005 0.000 0.235 135 D C -0.542 174.991 176.300 -1.278 0.000 1.167 135 D CA 0.991 53.967 54.000 -1.708 0.000 0.656 135 D CB -1.677 38.457 40.800 -1.110 0.000 1.025 135 D HN 0.260 nan 8.370 nan 0.000 0.419 136 V N 1.528 120.890 119.914 -0.921 0.000 2.348 136 V HA 0.093 4.216 4.120 0.005 0.000 0.270 136 V C 0.879 176.848 176.094 -0.209 0.000 1.037 136 V CA -0.871 61.180 62.300 -0.416 0.000 0.872 136 V CB 1.305 33.014 31.823 -0.190 0.000 1.002 136 V HN 0.165 nan 8.190 nan 0.000 0.464 137 N N 4.367 123.039 118.700 -0.048 0.000 2.440 137 N HA 0.411 5.154 4.740 0.005 0.000 0.265 137 N C 0.420 175.979 175.510 0.082 0.000 1.239 137 N CA 0.977 54.105 53.050 0.131 0.000 0.909 137 N CB 1.351 39.908 38.487 0.118 0.000 1.066 137 N HN 1.032 nan 8.380 nan 0.000 0.474 138 G N 0.770 109.633 108.800 0.105 0.000 2.352 138 G HA2 0.177 4.140 3.960 0.005 0.000 0.302 138 G HA3 0.177 4.140 3.960 0.005 0.000 0.302 138 G C -1.367 173.599 174.900 0.111 0.000 1.370 138 G CA -0.730 44.423 45.100 0.089 0.000 0.918 138 G HN 0.409 nan 8.290 nan 0.000 0.610 139 T N -0.267 114.360 114.554 0.121 0.000 2.883 139 T HA 0.647 5.000 4.350 0.005 0.000 0.296 139 T C 0.644 175.451 174.700 0.179 0.000 1.117 139 T CA -0.604 61.606 62.100 0.182 0.000 1.006 139 T CB 1.775 70.739 68.868 0.160 0.000 1.191 139 T HN 0.515 nan 8.240 nan 0.000 0.508 140 L N 0.037 121.402 121.223 0.236 0.000 2.966 140 L HA 0.357 4.700 4.340 0.005 0.000 0.262 140 L C -0.583 176.350 176.870 0.104 0.000 1.165 140 L CA -0.190 54.692 54.840 0.070 0.000 0.978 140 L CB 0.276 42.176 42.059 -0.265 0.000 1.337 140 L HN 0.568 nan 8.230 nan 0.000 0.563 141 Y N 1.936 122.282 120.300 0.076 0.000 2.359 141 Y HA 0.092 4.645 4.550 0.005 0.000 0.330 141 Y C 0.962 176.834 175.900 -0.046 0.000 1.143 141 Y CA -0.327 57.790 58.100 0.028 0.000 1.318 141 Y CB 0.482 38.974 38.460 0.053 0.000 1.234 141 Y HN 0.058 nan 8.280 nan 0.000 0.522 142 E N 3.252 123.439 120.200 -0.023 0.000 2.354 142 E HA 0.061 4.414 4.350 0.005 0.000 0.269 142 E C 0.600 177.163 176.600 -0.062 0.000 1.036 142 E CA -0.448 55.920 56.400 -0.053 0.000 0.876 142 E CB 0.907 30.548 29.700 -0.097 0.000 1.009 142 E HN 0.653 nan 8.360 nan 0.000 0.416 143 K N 1.476 121.908 120.400 0.053 0.000 2.228 143 K HA -0.226 4.097 4.320 0.005 0.000 0.205 143 K C 1.839 178.477 176.600 0.063 0.000 1.045 143 K CA 1.552 57.877 56.287 0.064 0.000 0.931 143 K CB -0.248 32.303 32.500 0.086 0.000 0.727 143 K HN 0.599 nan 8.250 nan 0.000 0.458 144 H N -0.579 118.518 119.070 0.045 0.000 2.535 144 H HA 0.069 4.629 4.556 0.005 0.000 0.273 144 H C 0.396 175.771 175.328 0.078 0.000 0.983 144 H CA 0.059 56.134 56.048 0.045 0.000 1.238 144 H CB -0.637 29.140 29.762 0.025 0.000 1.412 144 H HN -0.171 nan 8.280 nan 0.000 0.562 145 V N 4.019 123.727 119.914 -0.344 0.000 2.434 145 V HA -0.086 4.037 4.120 0.005 0.000 0.281 145 V C 0.561 176.725 176.094 0.115 0.000 1.005 145 V CA 0.618 62.881 62.300 -0.062 0.000 1.089 145 V CB 0.496 32.334 31.823 0.024 0.000 0.978 145 V HN 0.404 nan 8.190 nan 0.000 0.474 146 D N 3.094 123.586 120.400 0.153 0.000 2.369 146 D HA 0.113 4.756 4.640 0.005 0.000 0.211 146 D C 0.347 176.711 176.300 0.106 0.000 1.077 146 D CA 0.144 54.206 54.000 0.103 0.000 0.842 146 D CB 0.813 41.661 40.800 0.079 0.000 0.947 146 D HN 0.622 nan 8.370 nan 0.000 0.509 147 E N -0.263 120.081 120.200 0.239 0.000 2.151 147 E HA 0.202 4.555 4.350 0.005 0.000 0.275 147 E C -0.578 176.134 176.600 0.186 0.000 0.936 147 E CA -0.695 55.779 56.400 0.125 0.000 0.777 147 E CB 0.614 30.363 29.700 0.083 0.000 1.108 147 E HN -0.060 nan 8.360 nan 0.000 0.401 148 W N 1.500 122.508 121.300 -0.487 0.000 6.351 148 W HA -0.268 4.395 4.660 0.005 0.000 0.403 148 W C 0.042 176.390 176.519 -0.286 0.000 1.540 148 W CA 0.281 57.292 57.345 -0.556 0.000 1.055 148 W CB -1.607 27.350 29.460 -0.839 0.000 2.721 148 W HN 0.439 nan 8.180 nan 0.000 1.542 149 N N 1.574 120.148 118.700 -0.210 0.000 2.402 149 N HA 0.148 4.891 4.740 0.005 0.000 0.252 149 N C 1.190 176.294 175.510 -0.677 0.000 1.118 149 N CA -0.001 52.726 53.050 -0.539 0.000 0.945 149 N CB 0.283 38.612 38.487 -0.263 0.000 1.147 149 N HN 0.255 nan 8.380 nan 0.000 0.495 150 I N 2.239 122.296 120.570 -0.854 0.000 2.530 150 I HA -0.206 3.967 4.170 0.005 0.000 0.257 150 I C 2.060 177.957 176.117 -0.367 0.000 1.179 150 I CA 0.990 61.999 61.300 -0.485 0.000 1.440 150 I CB -0.089 37.770 38.000 -0.235 0.000 1.087 150 I HN 0.579 nan 8.210 nan 0.000 0.440 151 G N 1.427 109.998 108.800 -0.381 0.000 2.421 151 G HA2 -0.146 3.817 3.960 0.005 0.000 0.217 151 G HA3 -0.146 3.817 3.960 0.005 0.000 0.217 151 G C 0.938 175.714 174.900 -0.207 0.000 1.143 151 G CA 0.055 45.023 45.100 -0.220 0.000 0.784 151 G HN 0.522 nan 8.290 nan 0.000 0.541 152 R N -0.300 120.044 120.500 -0.260 0.000 2.818 152 R HA 0.439 4.783 4.340 0.005 0.000 0.258 152 R C 0.175 176.287 176.300 -0.314 0.000 1.797 152 R CA -0.461 55.502 56.100 -0.228 0.000 1.532 152 R CB -0.248 29.958 30.300 -0.156 0.000 1.413 152 R HN 0.069 nan 8.270 nan 0.000 0.622 153 L N 1.152 122.124 121.223 -0.418 0.000 2.376 153 L HA 0.079 4.423 4.340 0.005 0.000 0.219 153 L C 0.463 177.082 176.870 -0.419 0.000 1.133 153 L CA 0.501 54.969 54.840 -0.620 0.000 0.816 153 L CB -0.321 41.162 42.059 -0.960 0.000 0.933 153 L HN 0.669 nan 8.230 nan 0.000 0.449 154 R N -1.245 119.099 120.500 -0.260 0.000 3.936 154 R HA -0.139 4.204 4.340 0.005 0.000 0.366 154 R C 0.511 176.740 176.300 -0.118 0.000 1.158 154 R CA 0.778 56.782 56.100 -0.160 0.000 0.969 154 R CB -2.794 27.420 30.300 -0.143 0.000 1.504 154 R HN 0.502 nan 8.270 nan 0.000 0.538 155 T N -1.554 112.922 114.554 -0.130 0.000 2.824 155 T HA 0.506 4.859 4.350 0.005 0.000 0.277 155 T C 1.677 176.374 174.700 -0.004 0.000 0.975 155 T CA -0.376 61.684 62.100 -0.066 0.000 0.966 155 T CB 0.941 69.779 68.868 -0.051 0.000 1.054 155 T HN 0.336 nan 8.240 nan 0.000 0.533 156 I N -0.797 119.797 120.570 0.040 0.000 3.241 156 I HA 0.069 4.242 4.170 0.005 0.000 0.280 156 I C 1.963 178.228 176.117 0.247 0.000 1.320 156 I CA 0.675 62.073 61.300 0.164 0.000 1.413 156 I CB -0.570 37.545 38.000 0.192 0.000 1.060 156 I HN 0.497 nan 8.210 nan 0.000 0.500 157 L N 1.366 122.637 121.223 0.080 0.000 2.275 157 L HA -0.154 4.189 4.340 0.005 0.000 0.215 157 L C 1.702 178.636 176.870 0.108 0.000 1.119 157 L CA 1.454 56.322 54.840 0.047 0.000 0.790 157 L CB -0.486 41.497 42.059 -0.127 0.000 0.919 157 L HN 0.320 nan 8.230 nan 0.000 0.443 158 D N 0.154 120.590 120.400 0.061 0.000 2.265 158 D HA -0.207 4.437 4.640 0.005 0.000 0.208 158 D C 2.291 178.615 176.300 0.040 0.000 0.977 158 D CA 0.845 54.861 54.000 0.027 0.000 0.871 158 D CB -0.074 40.725 40.800 -0.002 0.000 0.925 158 D HN 0.372 nan 8.370 nan 0.000 0.485 159 L N 0.322 121.588 121.223 0.071 0.000 2.081 159 L HA -0.197 4.146 4.340 0.005 0.000 0.212 159 L C 2.434 179.272 176.870 -0.052 0.000 1.080 159 L CA 0.665 55.478 54.840 -0.045 0.000 0.754 159 L CB -0.349 41.563 42.059 -0.244 0.000 0.893 159 L HN -0.010 nan 8.230 nan 0.000 0.433 160 V N -0.218 119.731 119.914 0.057 0.000 2.295 160 V HA -0.293 3.830 4.120 0.005 0.000 0.246 160 V C 2.502 178.615 176.094 0.032 0.000 1.049 160 V CA 2.101 64.448 62.300 0.077 0.000 1.024 160 V CB -0.463 31.450 31.823 0.150 0.000 0.648 160 V HN 0.462 nan 8.190 nan 0.000 0.447 161 E N 0.712 120.924 120.200 0.020 0.000 2.028 161 E HA -0.198 4.155 4.350 0.005 0.000 0.191 161 E C 2.184 178.780 176.600 -0.007 0.000 0.988 161 E CA 1.411 57.812 56.400 0.003 0.000 0.799 161 E CB -0.269 29.426 29.700 -0.008 0.000 0.755 161 E HN 0.347 nan 8.360 nan 0.000 0.447 162 K N 0.374 120.765 120.400 -0.015 0.000 2.103 162 K HA -0.168 4.155 4.320 0.005 0.000 0.207 162 K C 2.205 178.787 176.600 -0.030 0.000 1.048 162 K CA 1.622 57.894 56.287 -0.024 0.000 0.930 162 K CB -0.330 32.152 32.500 -0.030 0.000 0.716 162 K HN 0.217 nan 8.250 nan 0.000 0.444 163 E N 0.762 120.939 120.200 -0.039 0.000 2.076 163 E HA -0.063 4.290 4.350 0.005 0.000 0.190 163 E C 1.302 177.892 176.600 -0.017 0.000 0.979 163 E CA 1.387 57.762 56.400 -0.042 0.000 0.807 163 E CB 0.211 29.869 29.700 -0.070 0.000 0.761 163 E HN 0.248 nan 8.360 nan 0.000 0.454 164 S N -2.448 113.251 115.700 -0.002 0.000 2.733 164 S HA 0.349 4.823 4.470 0.005 0.000 0.247 164 S C 1.492 176.098 174.600 0.011 0.000 1.043 164 S CA 0.178 58.384 58.200 0.011 0.000 1.066 164 S CB 0.712 63.929 63.200 0.028 0.000 1.045 164 S HN 0.429 nan 8.310 nan 0.000 0.586 165 G N 1.949 110.753 108.800 0.005 0.000 2.196 165 G HA2 -0.280 3.683 3.960 0.005 0.000 0.268 165 G HA3 -0.280 3.683 3.960 0.005 0.000 0.268 165 G C 0.085 174.991 174.900 0.010 0.000 0.975 165 G CA 0.470 45.572 45.100 0.004 0.000 0.648 165 G HN 0.643 nan 8.290 nan 0.000 0.538 166 I N 1.347 121.927 120.570 0.018 0.000 2.618 166 I HA 0.285 4.458 4.170 0.005 0.000 0.284 166 I C 0.784 176.910 176.117 0.015 0.000 1.146 166 I CA 0.510 61.824 61.300 0.023 0.000 1.425 166 I CB 1.056 39.080 38.000 0.039 0.000 1.383 166 I HN 0.055 nan 8.210 nan 0.000 0.562 167 T N 7.544 122.103 114.554 0.009 0.000 2.823 167 T HA 0.666 5.019 4.350 0.005 0.000 0.279 167 T C -0.352 174.344 174.700 -0.007 0.000 0.998 167 T CA -0.438 61.659 62.100 -0.005 0.000 0.994 167 T CB 0.710 69.574 68.868 -0.007 0.000 0.960 167 T HN 0.313 nan 8.240 nan 0.000 0.448 168 I N 3.811 124.364 120.570 -0.028 0.000 2.493 168 I HA 0.257 4.430 4.170 0.005 0.000 0.279 168 I C 0.223 176.280 176.117 -0.100 0.000 1.045 168 I CA -0.763 60.514 61.300 -0.038 0.000 1.106 168 I CB 1.554 39.538 38.000 -0.026 0.000 1.216 168 I HN 0.555 nan 8.210 nan 0.000 0.459 169 E N 4.687 124.831 120.200 -0.093 0.000 2.652 169 E HA 0.084 4.437 4.350 0.005 0.000 0.255 169 E C 1.240 177.494 176.600 -0.577 0.000 0.952 169 E CA 1.058 57.342 56.400 -0.193 0.000 0.947 169 E CB 0.392 30.102 29.700 0.017 0.000 0.912 169 E HN 0.969 nan 8.360 nan 0.000 0.489 170 G N 1.851 110.069 108.800 -0.971 0.000 2.320 170 G HA2 -0.342 3.622 3.960 0.005 0.000 0.242 170 G HA3 -0.342 3.622 3.960 0.005 0.000 0.242 170 G C 0.886 175.495 174.900 -0.484 0.000 1.033 170 G CA 0.336 44.633 45.100 -1.338 0.000 0.620 170 G HN 0.431 nan 8.290 nan 0.000 0.517 171 V N 0.451 120.177 119.914 -0.314 0.000 2.490 171 V HA 0.192 4.316 4.120 0.005 0.000 0.238 171 V C 2.120 178.123 176.094 -0.152 0.000 1.056 171 V CA 1.853 64.048 62.300 -0.175 0.000 1.075 171 V CB -0.114 31.640 31.823 -0.115 0.000 0.746 171 V HN 0.354 nan 8.190 nan 0.000 0.479 172 N N -0.608 118.010 118.700 -0.136 0.000 2.373 172 N HA 0.045 4.788 4.740 0.005 0.000 0.181 172 N C 0.365 175.807 175.510 -0.114 0.000 1.082 172 N CA 0.402 53.390 53.050 -0.104 0.000 0.885 172 N CB 0.507 38.955 38.487 -0.066 0.000 0.977 172 N HN 0.392 nan 8.380 nan 0.000 0.462 173 T N 1.081 115.543 114.554 -0.152 0.000 2.916 173 T HA 0.445 4.798 4.350 0.005 0.000 0.292 173 T C -2.814 171.789 174.700 -0.162 0.000 1.064 173 T CA -1.318 60.700 62.100 -0.136 0.000 1.011 173 T CB 2.677 71.478 68.868 -0.112 0.000 1.152 173 T HN -0.029 nan 8.240 nan 0.000 0.510 174 P HA 0.346 nan 4.420 nan 0.000 0.282 174 P C -1.422 175.953 177.300 0.126 0.000 1.249 174 P CA -0.406 62.695 63.100 0.003 0.000 0.806 174 P CB 1.056 32.772 31.700 0.025 0.000 0.984 175 Y N 0.802 121.115 120.300 0.021 0.000 2.499 175 Y HA 0.472 5.025 4.550 0.005 0.000 0.347 175 Y C 0.190 176.047 175.900 -0.072 0.000 0.987 175 Y CA -1.353 56.699 58.100 -0.080 0.000 1.044 175 Y CB 2.486 40.880 38.460 -0.110 0.000 1.245 175 Y HN 0.072 nan 8.280 nan 0.000 0.461 176 L N 3.205 124.327 121.223 -0.168 0.000 2.346 176 L HA 0.445 4.789 4.340 0.005 0.000 0.274 176 L C -1.670 174.815 176.870 -0.642 0.000 1.007 176 L CA -0.972 53.706 54.840 -0.270 0.000 0.818 176 L CB 1.779 43.670 42.059 -0.280 0.000 1.284 176 L HN 0.545 nan 8.230 nan 0.000 0.424 177 Y N 1.960 121.900 120.300 -0.599 0.000 2.332 177 Y HA 0.407 4.960 4.550 0.006 0.000 0.326 177 Y C -0.627 174.857 175.900 -0.692 0.000 0.978 177 Y CA -0.667 57.062 58.100 -0.618 0.000 1.205 177 Y CB 1.206 39.413 38.460 -0.422 0.000 1.131 177 Y HN 0.261 nan 8.280 nan 0.000 0.462 178 F N 2.270 122.070 119.950 -0.250 0.000 2.371 178 F HA 0.590 5.120 4.527 0.005 0.000 0.363 178 F C 1.040 176.887 175.800 0.078 0.000 1.122 178 F CA -0.604 57.241 58.000 -0.258 0.000 1.129 178 F CB 0.922 39.566 39.000 -0.593 0.000 1.173 178 F HN 0.595 nan 8.300 nan 0.000 0.489 179 G N 3.193 112.226 108.800 0.388 0.000 2.535 179 G HA2 0.686 4.649 3.960 0.005 0.000 0.303 179 G HA3 0.686 4.649 3.960 0.005 0.000 0.303 179 G C -1.189 174.087 174.900 0.626 0.000 1.237 179 G CA -0.685 44.727 45.100 0.519 0.000 0.986 179 G HN 0.586 nan 8.290 nan 0.000 0.494 180 M N -1.046 118.801 119.600 0.411 0.000 2.643 180 M HA 0.311 4.795 4.480 0.005 0.000 0.276 180 M C -1.913 174.564 176.300 0.295 0.000 1.200 180 M CA -0.870 54.642 55.300 0.353 0.000 0.863 180 M CB 1.922 34.656 32.600 0.224 0.000 1.711 180 M HN 0.630 nan 8.290 nan 0.000 0.492 181 W N 4.384 125.766 121.300 0.136 0.000 2.231 181 W HA 0.170 4.834 4.660 0.006 0.000 0.341 181 W C 0.921 177.468 176.519 0.046 0.000 1.298 181 W CA 1.481 58.889 57.345 0.104 0.000 1.266 181 W CB 0.353 29.871 29.460 0.096 0.000 1.172 181 W HN 0.840 nan 8.180 nan 0.000 0.568 182 K N 1.102 121.087 120.400 -0.692 0.000 3.547 182 K HA -0.236 4.087 4.320 0.005 0.000 0.309 182 K C 0.190 176.605 176.600 -0.308 0.000 1.324 182 K CA 1.425 57.277 56.287 -0.726 0.000 0.988 182 K CB -1.701 30.262 32.500 -0.895 0.000 1.261 182 K HN 0.666 nan 8.250 nan 0.000 0.444 183 T N 0.231 114.654 114.554 -0.219 0.000 2.884 183 T HA 0.491 4.844 4.350 0.005 0.000 0.298 183 T C 0.168 174.672 174.700 -0.326 0.000 0.998 183 T CA 0.030 61.937 62.100 -0.321 0.000 1.124 183 T CB 1.547 70.079 68.868 -0.560 0.000 0.931 183 T HN 0.347 nan 8.240 nan 0.000 0.531 184 S N 1.508 117.054 115.700 -0.258 0.000 2.651 184 S HA 0.793 5.267 4.470 0.005 0.000 0.279 184 S C -0.917 173.697 174.600 0.022 0.000 1.148 184 S CA -1.347 56.763 58.200 -0.149 0.000 0.837 184 S CB 1.156 64.277 63.200 -0.131 0.000 1.138 184 S HN 0.895 nan 8.310 nan 0.000 0.478 185 F N -0.239 119.619 119.950 -0.154 0.000 2.467 185 F HA 0.925 5.455 4.527 0.005 0.000 0.336 185 F C 0.241 175.993 175.800 -0.081 0.000 1.123 185 F CA -1.298 56.653 58.000 -0.080 0.000 0.964 185 F CB 0.707 39.657 39.000 -0.083 0.000 1.136 185 F HN 0.855 nan 8.300 nan 0.000 0.447 186 A N 2.960 125.819 122.820 0.065 0.000 2.366 186 A HA 0.245 4.569 4.320 0.005 0.000 0.250 186 A C -0.792 176.881 177.584 0.148 0.000 1.099 186 A CA -0.548 51.517 52.037 0.047 0.000 0.794 186 A CB 0.220 19.281 19.000 0.101 0.000 1.056 186 A HN 0.888 nan 8.150 nan 0.000 0.499 187 W N 1.608 122.988 121.300 0.133 0.000 2.264 187 W HA 0.428 5.090 4.660 0.005 0.000 0.331 187 W C 0.865 177.536 176.519 0.254 0.000 1.364 187 W CA 1.671 59.097 57.345 0.135 0.000 1.253 187 W CB 0.331 29.798 29.460 0.011 0.000 1.215 187 W HN 0.836 nan 8.180 nan 0.000 0.561 188 H N -0.008 119.259 119.070 0.328 0.000 2.935 188 H HA 0.386 4.946 4.556 0.006 0.000 0.297 188 H C -1.003 174.202 175.328 -0.205 0.000 1.423 188 H CA -0.816 55.323 56.048 0.152 0.000 1.161 188 H CB 0.572 30.351 29.762 0.029 0.000 1.841 188 H HN 0.273 nan 8.280 nan 0.000 0.506 189 T N -0.805 113.548 114.554 -0.335 0.000 2.950 189 T HA 0.411 4.765 4.350 0.005 0.000 0.288 189 T C -0.012 174.687 174.700 -0.001 0.000 1.035 189 T CA -0.958 60.911 62.100 -0.384 0.000 1.028 189 T CB 2.313 70.850 68.868 -0.551 0.000 1.109 189 T HN 0.518 nan 8.240 nan 0.000 0.514 190 E N 1.143 121.383 120.200 0.067 0.000 2.391 190 E HA 0.165 4.518 4.350 0.005 0.000 0.255 190 E C -0.142 176.523 176.600 0.110 0.000 1.187 190 E CA -0.389 56.092 56.400 0.136 0.000 0.941 190 E CB 0.306 30.039 29.700 0.054 0.000 1.010 190 E HN 0.625 nan 8.360 nan 0.000 0.458 191 D N 1.591 122.052 120.400 0.100 0.000 2.472 191 D HA -0.066 4.578 4.640 0.005 0.000 0.237 191 D C 1.017 177.390 176.300 0.123 0.000 1.141 191 D CA 0.425 54.485 54.000 0.100 0.000 0.875 191 D CB 0.420 41.263 40.800 0.072 0.000 1.192 191 D HN 0.261 nan 8.370 nan 0.000 0.450 192 M N 1.149 120.852 119.600 0.171 0.000 2.811 192 M HA -0.269 4.215 4.480 0.005 0.000 0.183 192 M C -0.271 176.253 176.300 0.373 0.000 0.618 192 M CA 0.771 56.232 55.300 0.268 0.000 0.633 192 M CB -1.824 30.986 32.600 0.350 0.000 2.305 192 M HN 0.514 nan 8.290 nan 0.000 0.472 193 D N -0.362 120.188 120.400 0.250 0.000 2.772 193 D HA -0.175 4.468 4.640 0.005 0.000 0.233 193 D C 0.311 176.767 176.300 0.259 0.000 1.143 193 D CA 0.855 54.995 54.000 0.233 0.000 0.700 193 D CB -1.293 39.684 40.800 0.295 0.000 1.076 193 D HN 0.518 nan 8.370 nan 0.000 0.430 194 L N -0.958 120.318 121.223 0.087 0.000 2.540 194 L HA 0.242 4.585 4.340 0.005 0.000 0.215 194 L C 1.103 177.774 176.870 -0.333 0.000 1.204 194 L CA -0.321 54.341 54.840 -0.298 0.000 0.841 194 L CB 0.191 41.961 42.059 -0.481 0.000 1.420 194 L HN -0.070 nan 8.230 nan 0.000 0.519 195 Y N -0.832 119.024 120.300 -0.739 0.000 2.432 195 Y HA 0.416 4.969 4.550 0.005 0.000 0.322 195 Y C 0.403 175.832 175.900 -0.786 0.000 1.246 195 Y CA -0.451 57.088 58.100 -0.936 0.000 1.268 195 Y CB 1.716 39.020 38.460 -1.927 0.000 1.276 195 Y HN 0.479 nan 8.280 nan 0.000 0.499 196 S N 1.648 117.137 115.700 -0.352 0.000 2.564 196 S HA 0.731 5.204 4.470 0.005 0.000 0.274 196 S C -1.428 173.240 174.600 0.112 0.000 1.124 196 S CA -0.835 57.314 58.200 -0.085 0.000 0.869 196 S CB 1.754 64.953 63.200 -0.002 0.000 1.105 196 S HN 0.697 nan 8.310 nan 0.000 0.472 197 I N 2.162 122.867 120.570 0.226 0.000 2.498 197 I HA 0.554 4.727 4.170 0.005 0.000 0.290 197 I C -1.548 174.709 176.117 0.233 0.000 1.032 197 I CA -0.582 60.875 61.300 0.262 0.000 1.073 197 I CB 1.719 39.846 38.000 0.212 0.000 1.251 197 I HN 0.855 nan 8.210 nan 0.000 0.426 198 N N 6.617 125.472 118.700 0.258 0.000 2.410 198 N HA 0.242 4.985 4.740 0.005 0.000 0.287 198 N C -2.191 173.467 175.510 0.246 0.000 1.044 198 N CA -0.288 52.894 53.050 0.220 0.000 0.881 198 N CB 1.841 40.452 38.487 0.206 0.000 1.405 198 N HN 0.589 nan 8.380 nan 0.000 0.490 199 Y N 3.869 124.177 120.300 0.014 0.000 2.335 199 Y HA 0.471 5.024 4.550 0.005 0.000 0.338 199 Y C -0.947 174.731 175.900 -0.369 0.000 0.977 199 Y CA -1.028 56.882 58.100 -0.316 0.000 1.114 199 Y CB 1.011 39.224 38.460 -0.411 0.000 1.182 199 Y HN 0.443 nan 8.280 nan 0.000 0.463 200 L N 7.469 128.114 121.223 -0.963 0.000 2.328 200 L HA 0.244 4.587 4.340 0.005 0.000 0.280 200 L C 1.012 177.255 176.870 -1.044 0.000 1.111 200 L CA 0.314 54.698 54.840 -0.760 0.000 0.909 200 L CB -0.497 41.277 42.059 -0.474 0.000 1.277 200 L HN 0.822 nan 8.230 nan 0.000 0.433 201 H N 4.763 123.370 119.070 -0.771 0.000 2.353 201 H HA -0.106 4.453 4.556 0.005 0.000 0.298 201 H C 0.000 175.022 175.328 -0.510 0.000 1.103 201 H CA 2.054 57.768 56.048 -0.555 0.000 1.293 201 H CB 0.023 29.461 29.762 -0.539 0.000 1.372 201 H HN 0.617 nan 8.280 nan 0.000 0.501 202 F N -3.826 115.913 119.950 -0.351 0.000 2.944 202 F HA 0.474 5.004 4.527 0.005 0.000 0.324 202 F C 0.220 175.899 175.800 -0.202 0.000 1.151 202 F CA -0.522 57.315 58.000 -0.272 0.000 0.883 202 F CB 0.574 39.378 39.000 -0.327 0.000 1.341 202 F HN 0.318 nan 8.300 nan 0.000 0.456 203 G N 0.710 109.685 108.800 0.293 0.000 2.500 203 G HA2 0.230 4.193 3.960 0.005 0.000 0.209 203 G HA3 0.230 4.193 3.960 0.005 0.000 0.209 203 G C -1.247 173.720 174.900 0.112 0.000 1.283 203 G CA -0.439 44.796 45.100 0.226 0.000 0.960 203 G HN 0.904 nan 8.290 nan 0.000 0.528 204 E N 1.053 121.333 120.200 0.135 0.000 2.392 204 E HA 0.444 4.797 4.350 0.005 0.000 0.256 204 E C -1.907 174.683 176.600 -0.018 0.000 1.145 204 E CA -1.286 55.183 56.400 0.116 0.000 0.929 204 E CB -0.099 29.740 29.700 0.231 0.000 0.998 204 E HN 0.301 nan 8.360 nan 0.000 0.442 205 P HA 0.067 nan 4.420 nan 0.000 0.272 205 P C -0.535 176.526 177.300 -0.398 0.000 1.254 205 P CA 0.100 62.968 63.100 -0.385 0.000 0.795 205 P CB 0.452 31.756 31.700 -0.660 0.000 1.022 206 K N 0.448 120.679 120.400 -0.281 0.000 2.507 206 K HA 0.431 4.754 4.320 0.005 0.000 0.252 206 K C -1.100 175.433 176.600 -0.112 0.000 0.943 206 K CA -0.348 55.853 56.287 -0.143 0.000 0.808 206 K CB 0.920 33.412 32.500 -0.013 0.000 1.142 206 K HN 0.263 nan 8.250 nan 0.000 0.426 207 S N 2.881 118.386 115.700 -0.324 0.000 2.585 207 S HA 0.509 4.983 4.470 0.005 0.000 0.277 207 S C -1.376 172.993 174.600 -0.386 0.000 1.241 207 S CA -0.509 57.488 58.200 -0.338 0.000 1.041 207 S CB 0.355 63.240 63.200 -0.525 0.000 0.987 207 S HN 0.452 nan 8.310 nan 0.000 0.512 208 W N 1.603 122.667 121.300 -0.394 0.000 2.819 208 W HA 0.586 5.250 4.660 0.006 0.000 0.337 208 W C -1.207 175.124 176.519 -0.314 0.000 1.077 208 W CA -0.665 56.543 57.345 -0.228 0.000 1.226 208 W CB 0.668 30.121 29.460 -0.011 0.000 1.419 208 W HN 0.530 nan 8.180 nan 0.000 0.502 209 Y N 1.478 121.874 120.300 0.160 0.000 2.485 209 Y HA 0.648 5.201 4.550 0.005 0.000 0.345 209 Y C 0.371 176.455 175.900 0.306 0.000 0.998 209 Y CA -0.916 57.319 58.100 0.226 0.000 1.059 209 Y CB 2.424 40.929 38.460 0.075 0.000 1.234 209 Y HN 0.312 nan 8.280 nan 0.000 0.461 210 S N 0.316 116.418 115.700 0.668 0.000 2.537 210 S HA 0.772 5.246 4.470 0.005 0.000 0.270 210 S C -1.876 173.100 174.600 0.627 0.000 1.142 210 S CA -0.874 57.720 58.200 0.657 0.000 0.870 210 S CB 1.345 64.822 63.200 0.461 0.000 1.112 210 S HN 0.354 nan 8.310 nan 0.000 0.466 211 V N 2.645 122.894 119.914 0.559 0.000 2.459 211 V HA 0.509 4.632 4.120 0.005 0.000 0.295 211 V C -2.451 173.797 176.094 0.258 0.000 1.029 211 V CA -2.170 60.347 62.300 0.361 0.000 0.874 211 V CB 1.425 33.367 31.823 0.197 0.000 0.985 211 V HN 0.785 nan 8.190 nan 0.000 0.438 212 P HA 0.064 nan 4.420 nan 0.000 0.262 212 P C -1.909 175.408 177.300 0.029 0.000 1.182 212 P CA -0.800 62.364 63.100 0.108 0.000 0.761 212 P CB 0.196 31.976 31.700 0.134 0.000 0.795 213 P HA -0.203 nan 4.420 nan 0.000 0.219 213 P C 0.955 178.061 177.300 -0.323 0.000 1.146 213 P CA 1.532 64.558 63.100 -0.123 0.000 0.808 213 P CB -0.159 31.500 31.700 -0.069 0.000 0.779 214 E N -1.219 118.795 120.200 -0.310 0.000 2.338 214 E HA -0.170 4.183 4.350 0.005 0.000 0.197 214 E C 0.961 177.372 176.600 -0.316 0.000 1.007 214 E CA 0.843 57.070 56.400 -0.288 0.000 0.849 214 E CB -0.696 28.833 29.700 -0.286 0.000 0.774 214 E HN 0.467 nan 8.360 nan 0.000 0.506 215 H N -0.416 118.681 119.070 0.045 0.000 2.784 215 H HA 0.229 4.788 4.556 0.005 0.000 0.273 215 H C 1.808 177.171 175.328 0.059 0.000 1.112 215 H CA 0.391 56.475 56.048 0.059 0.000 1.162 215 H CB 0.795 30.584 29.762 0.045 0.000 1.586 215 H HN 0.281 nan 8.280 nan 0.000 0.548 216 G N 1.493 110.393 108.800 0.166 0.000 2.440 216 G HA2 -0.322 3.642 3.960 0.005 0.000 0.218 216 G HA3 -0.322 3.642 3.960 0.005 0.000 0.218 216 G C 1.884 176.895 174.900 0.184 0.000 1.154 216 G CA 0.807 45.982 45.100 0.124 0.000 0.767 216 G HN 0.203 nan 8.290 nan 0.000 0.552 217 K N 0.246 120.837 120.400 0.319 0.000 2.103 217 K HA -0.023 4.301 4.320 0.005 0.000 0.207 217 K C 2.478 179.131 176.600 0.089 0.000 1.048 217 K CA 1.151 57.575 56.287 0.228 0.000 0.930 217 K CB -0.251 32.369 32.500 0.199 0.000 0.716 217 K HN 0.289 nan 8.250 nan 0.000 0.444 218 R N -0.242 120.305 120.500 0.078 0.000 2.075 218 R HA -0.097 4.247 4.340 0.005 0.000 0.232 218 R C 2.106 178.358 176.300 -0.081 0.000 1.126 218 R CA 1.268 57.377 56.100 0.016 0.000 0.963 218 R CB -0.320 30.005 30.300 0.042 0.000 0.858 218 R HN 0.186 nan 8.270 nan 0.000 0.435 219 L N 1.553 122.681 121.223 -0.158 0.000 2.083 219 L HA -0.148 4.196 4.340 0.005 0.000 0.209 219 L C 1.600 178.256 176.870 -0.356 0.000 1.083 219 L CA 1.855 56.486 54.840 -0.349 0.000 0.752 219 L CB -0.274 41.429 42.059 -0.594 0.000 0.899 219 L HN 0.187 nan 8.230 nan 0.000 0.433 220 E N -0.707 119.325 120.200 -0.280 0.000 2.072 220 E HA -0.217 4.136 4.350 0.005 0.000 0.191 220 E C 2.247 178.790 176.600 -0.095 0.000 0.985 220 E CA 1.241 57.520 56.400 -0.202 0.000 0.801 220 E CB -0.133 29.533 29.700 -0.058 0.000 0.750 220 E HN 0.512 nan 8.360 nan 0.000 0.452 221 R N 0.374 120.833 120.500 -0.068 0.000 2.081 221 R HA -0.147 4.197 4.340 0.005 0.000 0.235 221 R C 2.445 178.681 176.300 -0.107 0.000 1.131 221 R CA 0.910 56.977 56.100 -0.055 0.000 0.960 221 R CB -0.388 29.887 30.300 -0.043 0.000 0.856 221 R HN 0.111 nan 8.270 nan 0.000 0.436 222 L N 0.856 121.990 121.223 -0.148 0.000 2.017 222 L HA -0.079 4.264 4.340 0.005 0.000 0.208 222 L C 2.298 179.093 176.870 -0.126 0.000 1.073 222 L CA 1.951 56.653 54.840 -0.229 0.000 0.745 222 L CB -0.714 41.219 42.059 -0.210 0.000 0.894 222 L HN 0.146 nan 8.230 nan 0.000 0.432 223 A N -0.765 122.049 122.820 -0.011 0.000 1.908 223 A HA -0.263 4.061 4.320 0.005 0.000 0.218 223 A C 2.315 180.166 177.584 0.445 0.000 1.181 223 A CA 2.041 54.231 52.037 0.255 0.000 0.627 223 A CB -0.579 18.456 19.000 0.058 0.000 0.818 223 A HN 0.400 nan 8.150 nan 0.000 0.445 224 K N -0.379 120.183 120.400 0.270 0.000 2.063 224 K HA -0.075 4.249 4.320 0.005 0.000 0.208 224 K C 1.984 178.622 176.600 0.064 0.000 1.048 224 K CA 1.401 57.845 56.287 0.261 0.000 0.928 224 K CB -0.822 31.765 32.500 0.145 0.000 0.713 224 K HN 0.446 nan 8.250 nan 0.000 0.442 225 G N -1.137 107.596 108.800 -0.111 0.000 2.432 225 G HA2 -0.204 3.759 3.960 0.005 0.000 0.219 225 G HA3 -0.204 3.759 3.960 0.005 0.000 0.219 225 G C 1.288 175.956 174.900 -0.386 0.000 1.135 225 G CA 0.558 45.473 45.100 -0.309 0.000 0.767 225 G HN 0.282 nan 8.290 nan 0.000 0.550 226 F N -1.291 118.539 119.950 -0.199 0.000 2.619 226 F HA 0.359 4.889 4.527 0.005 0.000 0.293 226 F C 0.386 175.729 175.800 -0.761 0.000 1.119 226 F CA -0.199 57.508 58.000 -0.487 0.000 1.445 226 F CB 0.518 39.156 39.000 -0.602 0.000 1.119 226 F HN -0.023 nan 8.300 nan 0.000 0.573 227 F N 0.562 120.534 119.950 0.037 0.000 2.564 227 F HA 0.294 4.824 4.527 0.005 0.000 0.329 227 F C -1.748 173.909 175.800 -0.238 0.000 1.458 227 F CA -2.133 55.781 58.000 -0.144 0.000 1.117 227 F CB 0.086 38.898 39.000 -0.313 0.000 1.383 227 F HN -0.236 nan 8.300 nan 0.000 0.571 228 P HA -0.136 nan 4.420 nan 0.000 0.219 228 P C 1.705 178.971 177.300 -0.057 0.000 1.146 228 P CA 1.432 64.505 63.100 -0.044 0.000 0.808 228 P CB 0.329 32.002 31.700 -0.046 0.000 0.779 229 G N 0.268 109.038 108.800 -0.052 0.000 2.402 229 G HA2 -0.196 3.767 3.960 0.005 0.000 0.216 229 G HA3 -0.196 3.767 3.960 0.005 0.000 0.216 229 G C 1.712 176.560 174.900 -0.086 0.000 1.162 229 G CA 0.844 45.919 45.100 -0.041 0.000 0.777 229 G HN 0.259 nan 8.290 nan 0.000 0.539 230 S N 1.088 116.656 115.700 -0.220 0.000 2.387 230 S HA 0.121 4.594 4.470 0.005 0.000 0.226 230 S C 2.733 177.125 174.600 -0.345 0.000 1.026 230 S CA 0.898 58.872 58.200 -0.377 0.000 0.972 230 S CB -0.247 62.443 63.200 -0.851 0.000 0.814 230 S HN 0.548 nan 8.310 nan 0.000 0.477 231 A N 2.152 124.753 122.820 -0.365 0.000 1.972 231 A HA -0.216 4.108 4.320 0.005 0.000 0.219 231 A C 2.174 179.805 177.584 0.079 0.000 1.169 231 A CA 1.634 53.698 52.037 0.046 0.000 0.635 231 A CB -0.638 18.436 19.000 0.124 0.000 0.810 231 A HN 0.730 nan 8.150 nan 0.000 0.446 232 Q N -0.405 119.407 119.800 0.019 0.000 2.212 232 Q HA -0.058 4.286 4.340 0.005 0.000 0.199 232 Q C 1.833 177.864 176.000 0.051 0.000 0.950 232 Q CA 1.647 57.472 55.803 0.036 0.000 0.863 232 Q CB -0.485 28.264 28.738 0.018 0.000 0.944 232 Q HN 0.607 nan 8.270 nan 0.000 0.465 233 S N -0.919 114.812 115.700 0.052 0.000 2.496 233 S HA 0.087 4.560 4.470 0.005 0.000 0.224 233 S C 0.506 175.178 174.600 0.121 0.000 0.996 233 S CA -0.027 58.220 58.200 0.078 0.000 0.927 233 S CB 0.279 63.525 63.200 0.077 0.000 0.774 233 S HN 0.486 nan 8.310 nan 0.000 0.524 234 C N 1.175 120.560 119.300 0.143 0.000 2.701 234 C HA 0.507 4.971 4.460 0.005 0.000 0.336 234 C C 1.037 176.124 174.990 0.161 0.000 1.123 234 C CA -0.587 58.531 59.018 0.167 0.000 1.326 234 C CB 1.195 29.060 27.740 0.209 0.000 1.833 234 C HN 0.576 nan 8.230 nan 0.000 0.473 235 E N 2.756 123.030 120.200 0.123 0.000 2.268 235 E HA -0.007 4.346 4.350 0.005 0.000 0.195 235 E C 0.975 177.630 176.600 0.092 0.000 0.995 235 E CA 1.089 57.553 56.400 0.107 0.000 0.836 235 E CB 0.204 29.955 29.700 0.085 0.000 0.763 235 E HN 0.690 nan 8.360 nan 0.000 0.491 236 A N 0.624 123.481 122.820 0.061 0.000 3.234 236 A HA 0.202 4.525 4.320 0.005 0.000 0.247 236 A C 0.602 178.081 177.584 -0.174 0.000 0.938 236 A CA -0.593 51.429 52.037 -0.025 0.000 1.039 236 A CB -0.874 18.144 19.000 0.029 0.000 1.197 236 A HN 0.329 nan 8.150 nan 0.000 0.498 237 F N -0.748 119.055 119.950 -0.245 0.000 2.287 237 F HA -0.175 4.355 4.527 0.005 0.000 0.301 237 F C 1.132 176.656 175.800 -0.461 0.000 1.069 237 F CA 1.460 59.105 58.000 -0.591 0.000 1.372 237 F CB -0.651 38.164 39.000 -0.308 0.000 1.056 237 F HN 0.283 nan 8.300 nan 0.000 0.523 238 L N 0.347 121.112 121.223 -0.763 0.000 2.191 238 L HA -0.100 4.243 4.340 0.005 0.000 0.212 238 L C 2.594 179.426 176.870 -0.064 0.000 1.103 238 L CA 1.038 55.640 54.840 -0.397 0.000 0.769 238 L CB -0.632 41.237 42.059 -0.316 0.000 0.908 238 L HN 0.151 nan 8.230 nan 0.000 0.438 239 R N -0.787 119.675 120.500 -0.063 0.000 2.293 239 R HA -0.129 4.214 4.340 0.005 0.000 0.219 239 R C 1.760 178.151 176.300 0.151 0.000 1.091 239 R CA 0.759 56.902 56.100 0.071 0.000 1.004 239 R CB -0.384 29.968 30.300 0.087 0.000 0.865 239 R HN 0.592 nan 8.270 nan 0.000 0.469 240 H N 0.642 119.752 119.070 0.067 0.000 2.545 240 H HA 0.034 4.594 4.556 0.007 0.000 0.282 240 H C 0.208 175.547 175.328 0.018 0.000 1.020 240 H CA 0.051 56.130 56.048 0.051 0.000 1.243 240 H CB 0.153 29.956 29.762 0.069 0.000 1.377 240 H HN -0.001 nan 8.280 nan 0.000 0.581 241 K N -0.425 120.053 120.400 0.129 0.000 3.096 241 K HA -0.228 4.096 4.320 0.005 0.000 0.266 241 K C 0.087 176.719 176.600 0.053 0.000 1.043 241 K CA 0.709 57.031 56.287 0.058 0.000 0.758 241 K CB -1.162 31.317 32.500 -0.035 0.000 1.260 241 K HN 0.449 nan 8.250 nan 0.000 0.481 242 M N -0.819 118.811 119.600 0.051 0.000 2.306 242 M HA 0.030 4.514 4.480 0.005 0.000 0.292 242 M C -0.129 176.144 176.300 -0.045 0.000 1.018 242 M CA 0.177 55.457 55.300 -0.034 0.000 1.007 242 M CB 1.224 33.751 32.600 -0.121 0.000 1.510 242 M HN -0.026 nan 8.290 nan 0.000 0.537 243 T N 2.668 117.232 114.554 0.015 0.000 2.749 243 T HA 0.606 4.959 4.350 0.005 0.000 0.287 243 T C -0.370 174.462 174.700 0.219 0.000 0.970 243 T CA -0.244 61.865 62.100 0.015 0.000 0.980 243 T CB 1.193 70.035 68.868 -0.043 0.000 0.924 243 T HN 0.122 nan 8.240 nan 0.000 0.456 244 L N 4.431 125.829 121.223 0.291 0.000 2.329 244 L HA 0.683 5.026 4.340 0.005 0.000 0.279 244 L C -0.493 176.705 176.870 0.547 0.000 1.014 244 L CA -0.954 54.157 54.840 0.452 0.000 0.814 244 L CB 1.556 43.857 42.059 0.403 0.000 1.257 244 L HN 0.523 nan 8.230 nan 0.000 0.424 245 I N 1.695 122.628 120.570 0.604 0.000 2.548 245 I HA 0.190 4.363 4.170 0.005 0.000 0.287 245 I C 0.149 176.267 176.117 0.001 0.000 1.103 245 I CA -0.392 61.066 61.300 0.263 0.000 1.049 245 I CB 2.392 40.408 38.000 0.027 0.000 1.232 245 I HN 0.660 nan 8.210 nan 0.000 0.429 246 S N 6.887 122.280 115.700 -0.511 0.000 2.593 246 S HA 0.319 4.792 4.470 0.005 0.000 0.269 246 S C -1.469 172.622 174.600 -0.848 0.000 1.334 246 S CA -0.809 56.559 58.200 -1.386 0.000 1.015 246 S CB 0.871 63.251 63.200 -1.366 0.000 0.912 246 S HN 0.526 nan 8.310 nan 0.000 0.541 247 P HA -0.104 nan 4.420 nan 0.000 0.218 247 P C 1.601 178.721 177.300 -0.300 0.000 1.149 247 P CA 0.990 63.702 63.100 -0.647 0.000 0.817 247 P CB -0.081 31.476 31.700 -0.238 0.000 0.785 248 L N -1.576 119.482 121.223 -0.274 0.000 2.083 248 L HA -0.130 4.213 4.340 0.005 0.000 0.209 248 L C 2.873 179.695 176.870 -0.080 0.000 1.083 248 L CA 1.267 56.042 54.840 -0.109 0.000 0.752 248 L CB -0.791 41.199 42.059 -0.116 0.000 0.899 248 L HN -0.048 nan 8.230 nan 0.000 0.433 249 M N -0.512 118.993 119.600 -0.159 0.000 2.175 249 M HA -0.154 4.330 4.480 0.005 0.000 0.264 249 M C 2.327 178.658 176.300 0.051 0.000 1.063 249 M CA 1.627 56.903 55.300 -0.041 0.000 1.119 249 M CB -0.645 31.858 32.600 -0.160 0.000 1.377 249 M HN 0.260 nan 8.290 nan 0.000 0.415 250 L N -0.663 120.497 121.223 -0.106 0.000 2.046 250 L HA -0.244 4.099 4.340 0.005 0.000 0.208 250 L C 2.533 179.492 176.870 0.148 0.000 1.077 250 L CA 1.220 56.026 54.840 -0.057 0.000 0.747 250 L CB -0.758 41.104 42.059 -0.329 0.000 0.896 250 L HN 0.328 nan 8.230 nan 0.000 0.432 251 K N 0.869 121.390 120.400 0.201 0.000 2.009 251 K HA -0.258 4.066 4.320 0.005 0.000 0.210 251 K C 2.240 178.900 176.600 0.100 0.000 1.049 251 K CA 1.665 58.088 56.287 0.227 0.000 0.929 251 K CB -0.033 32.596 32.500 0.215 0.000 0.714 251 K HN 0.074 nan 8.250 nan 0.000 0.440 252 K N -0.380 120.056 120.400 0.061 0.000 2.113 252 K HA -0.184 4.139 4.320 0.005 0.000 0.208 252 K C 0.797 177.269 176.600 -0.214 0.000 1.047 252 K CA 1.573 57.819 56.287 -0.069 0.000 0.928 252 K CB -0.035 32.426 32.500 -0.066 0.000 0.716 252 K HN 0.210 nan 8.250 nan 0.000 0.446 253 Y N -0.098 120.209 120.300 0.012 0.000 2.625 253 Y HA 0.249 4.803 4.550 0.006 0.000 0.285 253 Y C 0.940 176.832 175.900 -0.013 0.000 1.168 253 Y CA 0.100 58.201 58.100 0.001 0.000 1.250 253 Y CB 0.753 39.218 38.460 0.008 0.000 1.130 253 Y HN 0.265 nan 8.280 nan 0.000 0.526 254 G N 1.172 110.014 108.800 0.069 0.000 2.258 254 G HA2 -0.317 3.646 3.960 0.005 0.000 0.274 254 G HA3 -0.317 3.646 3.960 0.005 0.000 0.274 254 G C 0.061 174.976 174.900 0.024 0.000 1.021 254 G CA 0.120 45.239 45.100 0.032 0.000 0.798 254 G HN 0.430 nan 8.290 nan 0.000 0.507 255 I N 2.446 123.060 120.570 0.073 0.000 2.301 255 I HA 0.212 4.385 4.170 0.005 0.000 0.292 255 I C -1.455 174.749 176.117 0.145 0.000 1.046 255 I CA -2.152 59.172 61.300 0.040 0.000 1.282 255 I CB 1.135 39.130 38.000 -0.008 0.000 1.409 255 I HN -0.033 nan 8.210 nan 0.000 0.484 256 P HA 0.139 nan 4.420 nan 0.000 0.268 256 P C -0.979 176.475 177.300 0.257 0.000 1.204 256 P CA 0.399 63.523 63.100 0.040 0.000 0.768 256 P CB 0.522 32.138 31.700 -0.139 0.000 0.842 257 F N -0.481 119.529 119.950 0.101 0.000 2.817 257 F HA 0.733 5.263 4.527 0.006 0.000 0.317 257 F C -1.891 174.029 175.800 0.201 0.000 1.168 257 F CA -1.051 57.064 58.000 0.192 0.000 0.911 257 F CB 1.182 40.337 39.000 0.260 0.000 1.337 257 F HN 0.147 nan 8.300 nan 0.000 0.464 258 D N 0.465 121.106 120.400 0.403 0.000 2.570 258 D HA 0.496 5.140 4.640 0.005 0.000 0.244 258 D C -1.695 174.855 176.300 0.416 0.000 1.178 258 D CA -0.492 53.641 54.000 0.221 0.000 0.881 258 D CB 2.949 43.822 40.800 0.121 0.000 1.453 258 D HN 0.702 nan 8.370 nan 0.000 0.447 259 K N 0.131 120.682 120.400 0.252 0.000 2.281 259 K HA 0.800 5.123 4.320 0.005 0.000 0.242 259 K C -1.287 175.306 176.600 -0.011 0.000 0.971 259 K CA -1.155 55.215 56.287 0.138 0.000 0.834 259 K CB 2.943 35.532 32.500 0.149 0.000 1.181 259 K HN 0.147 nan 8.250 nan 0.000 0.435 260 V N 0.575 120.422 119.914 -0.111 0.000 3.036 260 V HA 0.297 4.421 4.120 0.005 0.000 0.288 260 V C -1.808 174.180 176.094 -0.177 0.000 1.407 260 V CA -0.362 61.853 62.300 -0.142 0.000 0.983 260 V CB 2.511 34.281 31.823 -0.088 0.000 1.128 260 V HN 0.830 nan 8.190 nan 0.000 0.439 261 T N 5.734 120.150 114.554 -0.230 0.000 2.797 261 T HA 0.453 4.806 4.350 0.005 0.000 0.279 261 T C -0.726 173.898 174.700 -0.127 0.000 0.991 261 T CA -0.149 61.835 62.100 -0.194 0.000 0.979 261 T CB 1.350 70.046 68.868 -0.286 0.000 0.943 261 T HN 0.815 nan 8.240 nan 0.000 0.444 262 Q N 2.765 122.530 119.800 -0.057 0.000 2.241 262 Q HA 0.349 4.692 4.340 0.005 0.000 0.254 262 Q C -0.758 175.171 176.000 -0.118 0.000 0.917 262 Q CA -0.506 55.246 55.803 -0.086 0.000 0.919 262 Q CB 0.967 29.704 28.738 -0.002 0.000 1.237 262 Q HN 0.611 nan 8.270 nan 0.000 0.434 263 E N 1.373 121.494 120.200 -0.131 0.000 2.263 263 E HA 0.496 4.849 4.350 0.005 0.000 0.264 263 E C -0.922 175.575 176.600 -0.170 0.000 0.923 263 E CA -0.971 55.351 56.400 -0.129 0.000 0.802 263 E CB 1.624 31.278 29.700 -0.078 0.000 1.228 263 E HN 0.809 nan 8.360 nan 0.000 0.417 264 A N 0.587 123.315 122.820 -0.154 0.000 2.598 264 A HA 0.252 4.575 4.320 0.005 0.000 0.239 264 A C 1.240 178.700 177.584 -0.206 0.000 1.032 264 A CA 1.333 53.252 52.037 -0.197 0.000 0.760 264 A CB -0.796 18.163 19.000 -0.067 0.000 0.946 264 A HN 0.923 nan 8.150 nan 0.000 0.512 265 G N 1.586 110.155 108.800 -0.386 0.000 2.179 265 G HA2 -0.209 3.754 3.960 0.005 0.000 0.260 265 G HA3 -0.209 3.754 3.960 0.005 0.000 0.260 265 G C -0.025 174.768 174.900 -0.179 0.000 0.977 265 G CA 0.648 45.624 45.100 -0.206 0.000 0.641 265 G HN 0.945 nan 8.290 nan 0.000 0.533 266 E N -0.801 119.193 120.200 -0.343 0.000 2.202 266 E HA 0.664 5.017 4.350 0.005 0.000 0.272 266 E C -0.736 175.721 176.600 -0.237 0.000 0.951 266 E CA -0.849 55.431 56.400 -0.200 0.000 0.813 266 E CB 1.163 30.773 29.700 -0.150 0.000 1.151 266 E HN 0.147 nan 8.360 nan 0.000 0.398 267 F N 1.682 121.664 119.950 0.054 0.000 2.422 267 F HA 0.399 4.929 4.527 0.005 0.000 0.333 267 F C 0.236 176.030 175.800 -0.010 0.000 1.095 267 F CA -0.758 57.325 58.000 0.139 0.000 1.038 267 F CB 1.065 40.241 39.000 0.293 0.000 1.156 267 F HN 0.118 nan 8.300 nan 0.000 0.483 268 M N 4.439 124.116 119.600 0.129 0.000 2.465 268 M HA 0.500 4.983 4.480 0.005 0.000 0.316 268 M C -0.914 175.330 176.300 -0.093 0.000 1.121 268 M CA -0.620 54.547 55.300 -0.221 0.000 0.934 268 M CB 2.116 34.200 32.600 -0.860 0.000 1.692 268 M HN 0.431 nan 8.290 nan 0.000 0.444 269 I N 2.224 122.710 120.570 -0.139 0.000 2.466 269 I HA 0.376 4.550 4.170 0.005 0.000 0.289 269 I C 0.024 175.935 176.117 -0.342 0.000 1.026 269 I CA -0.500 60.711 61.300 -0.148 0.000 1.078 269 I CB 2.404 40.327 38.000 -0.128 0.000 1.249 269 I HN 0.701 nan 8.210 nan 0.000 0.429 270 T N 2.366 116.700 114.554 -0.365 0.000 2.902 270 T HA 0.657 5.010 4.350 0.005 0.000 0.283 270 T C -0.502 173.875 174.700 -0.537 0.000 1.009 270 T CA -0.521 61.359 62.100 -0.365 0.000 1.051 270 T CB 1.319 69.938 68.868 -0.415 0.000 0.999 270 T HN 0.106 nan 8.240 nan 0.000 0.474 271 F N 0.909 120.704 119.950 -0.258 0.000 2.497 271 F HA 0.530 5.060 4.527 0.005 0.000 0.331 271 F C -2.263 173.194 175.800 -0.572 0.000 1.060 271 F CA -2.850 54.836 58.000 -0.523 0.000 0.989 271 F CB 0.836 39.645 39.000 -0.318 0.000 1.245 271 F HN 0.342 nan 8.300 nan 0.000 0.486 272 P HA -0.094 nan 4.420 nan 0.000 0.261 272 P C -0.568 176.541 177.300 -0.318 0.000 1.183 272 P CA 0.918 63.645 63.100 -0.621 0.000 0.761 272 P CB -0.162 30.820 31.700 -1.198 0.000 0.785 273 Y N 1.807 121.971 120.300 -0.227 0.000 4.490 273 Y HA -0.220 4.333 4.550 0.005 0.000 0.233 273 Y C 0.578 176.396 175.900 -0.136 0.000 1.101 273 Y CA 1.263 59.292 58.100 -0.119 0.000 2.010 273 Y CB -1.678 36.859 38.460 0.129 0.000 1.622 273 Y HN 0.462 nan 8.280 nan 0.000 0.675 274 G N 1.116 109.817 108.800 -0.165 0.000 2.393 274 G HA2 0.395 4.358 3.960 0.005 0.000 0.311 274 G HA3 0.395 4.358 3.960 0.005 0.000 0.311 274 G C -0.797 174.125 174.900 0.036 0.000 1.067 274 G CA -0.395 44.687 45.100 -0.030 0.000 1.000 274 G HN 0.301 nan 8.290 nan 0.000 0.422 275 Y N 3.577 123.913 120.300 0.061 0.000 2.377 275 Y HA 0.269 4.822 4.550 0.005 0.000 0.330 275 Y C 1.298 177.491 175.900 0.489 0.000 1.108 275 Y CA 0.244 58.445 58.100 0.168 0.000 1.308 275 Y CB 0.716 39.242 38.460 0.110 0.000 1.216 275 Y HN 0.661 nan 8.280 nan 0.000 0.518 276 H N 0.872 120.177 119.070 0.391 0.000 3.008 276 H HA 0.935 5.495 4.556 0.006 0.000 0.354 276 H C -1.561 173.613 175.328 -0.257 0.000 1.252 276 H CA -1.385 54.762 56.048 0.166 0.000 1.117 276 H CB 1.425 31.378 29.762 0.317 0.000 1.857 276 H HN 0.675 nan 8.280 nan 0.000 0.547 277 A N -0.136 122.360 122.820 -0.539 0.000 2.586 277 A HA 0.815 5.138 4.320 0.005 0.000 0.290 277 A C -0.584 176.205 177.584 -1.324 0.000 1.086 277 A CA -0.162 51.213 52.037 -1.102 0.000 0.665 277 A CB 1.500 19.514 19.000 -1.644 0.000 1.279 277 A HN 1.513 nan 8.150 nan 0.000 0.423 278 G N -1.467 106.145 108.800 -1.980 0.000 2.335 278 G HA2 0.730 4.693 3.960 0.005 0.000 0.291 278 G HA3 0.730 4.693 3.960 0.005 0.000 0.291 278 G C -1.358 172.916 174.900 -1.044 0.000 1.261 278 G CA 0.309 44.597 45.100 -1.354 0.000 0.871 278 G HN 2.186 nan 8.290 nan 0.000 0.491 279 F N -1.349 118.215 119.950 -0.644 0.000 2.668 279 F HA 0.743 5.273 4.527 0.005 0.000 0.309 279 F C -1.036 174.665 175.800 -0.166 0.000 1.117 279 F CA -1.683 56.015 58.000 -0.504 0.000 0.951 279 F CB 1.028 39.412 39.000 -1.026 0.000 1.323 279 F HN 0.371 nan 8.300 nan 0.000 0.451 280 N N 0.824 119.621 118.700 0.162 0.000 2.498 280 N HA 0.186 4.930 4.740 0.005 0.000 0.287 280 N C 0.252 176.132 175.510 0.617 0.000 1.097 280 N CA -0.390 52.811 53.050 0.251 0.000 0.973 280 N CB 1.000 39.557 38.487 0.118 0.000 1.153 280 N HN 0.737 nan 8.380 nan 0.000 0.472 281 H N 0.355 119.632 119.070 0.345 0.000 2.372 281 H HA 0.187 4.746 4.556 0.005 0.000 0.301 281 H C 1.368 176.918 175.328 0.369 0.000 1.065 281 H CA 0.974 57.263 56.048 0.403 0.000 1.364 281 H CB 0.187 30.083 29.762 0.224 0.000 1.406 281 H HN 0.729 nan 8.280 nan 0.000 0.521 282 G N -1.543 107.523 108.800 0.444 0.000 2.677 282 G HA2 0.190 4.153 3.960 0.005 0.000 0.283 282 G HA3 0.190 4.153 3.960 0.005 0.000 0.283 282 G C -1.335 173.807 174.900 0.404 0.000 1.221 282 G CA -0.819 44.519 45.100 0.397 0.000 0.851 282 G HN 0.077 nan 8.290 nan 0.000 0.504 283 F N 2.550 122.657 119.950 0.262 0.000 2.593 283 F HA 0.413 4.943 4.527 0.005 0.000 0.393 283 F C 0.126 176.109 175.800 0.305 0.000 1.037 283 F CA -0.272 57.915 58.000 0.312 0.000 1.195 283 F CB -0.011 39.160 39.000 0.285 0.000 1.034 283 F HN 0.288 nan 8.300 nan 0.000 0.552 284 N N 3.820 122.401 118.700 -0.197 0.000 2.571 284 N HA 0.527 5.270 4.740 0.005 0.000 0.273 284 N C -1.843 173.343 175.510 -0.539 0.000 1.340 284 N CA -0.395 52.474 53.050 -0.303 0.000 0.789 284 N CB 2.025 40.464 38.487 -0.081 0.000 1.514 284 N HN 0.664 nan 8.380 nan 0.000 0.499 285 C N 1.211 120.083 119.300 -0.713 0.000 2.833 285 C HA 0.855 5.318 4.460 0.005 0.000 0.383 285 C C -1.011 173.598 174.990 -0.636 0.000 1.058 285 C CA -0.244 58.238 59.018 -0.894 0.000 1.259 285 C CB -0.731 26.097 27.740 -1.520 0.000 1.726 285 C HN 0.756 nan 8.230 nan 0.000 0.484 286 A N 4.258 126.843 122.820 -0.391 0.000 2.430 286 A HA 0.948 5.271 4.320 0.005 0.000 0.300 286 A C -1.086 176.509 177.584 0.019 0.000 1.124 286 A CA -0.421 51.499 52.037 -0.195 0.000 0.766 286 A CB 1.551 20.447 19.000 -0.173 0.000 1.328 286 A HN 0.906 nan 8.150 nan 0.000 0.424 287 E N -0.055 120.217 120.200 0.119 0.000 2.293 287 E HA 0.651 5.004 4.350 0.005 0.000 0.270 287 E C -0.870 175.882 176.600 0.255 0.000 0.879 287 E CA -0.368 56.194 56.400 0.270 0.000 0.756 287 E CB 1.783 31.741 29.700 0.429 0.000 1.208 287 E HN 0.995 nan 8.360 nan 0.000 0.428 288 S N 2.087 117.963 115.700 0.293 0.000 2.615 288 S HA 0.741 5.215 4.470 0.005 0.000 0.269 288 S C -0.898 173.799 174.600 0.162 0.000 1.161 288 S CA -0.572 57.758 58.200 0.217 0.000 0.817 288 S CB 2.109 65.404 63.200 0.159 0.000 1.131 288 S HN 0.504 nan 8.310 nan 0.000 0.467 289 T N 0.363 114.968 114.554 0.086 0.000 2.733 289 T HA 0.477 4.830 4.350 0.005 0.000 0.312 289 T C -1.940 172.767 174.700 0.013 0.000 1.590 289 T CA -0.691 61.406 62.100 -0.004 0.000 1.005 289 T CB 1.229 70.060 68.868 -0.062 0.000 1.528 289 T HN 0.713 nan 8.240 nan 0.000 0.496 290 N N 0.699 119.369 118.700 -0.050 0.000 2.477 290 N HA 0.797 5.540 4.740 0.005 0.000 0.284 290 N C -0.882 174.595 175.510 -0.055 0.000 1.182 290 N CA -0.237 52.755 53.050 -0.097 0.000 0.949 290 N CB 1.290 39.674 38.487 -0.171 0.000 1.204 290 N HN 0.636 nan 8.380 nan 0.000 0.526 291 F N -2.150 117.646 119.950 -0.255 0.000 2.686 291 F HA 0.836 5.366 4.527 0.005 0.000 0.311 291 F C -1.386 174.164 175.800 -0.417 0.000 1.128 291 F CA -1.214 56.591 58.000 -0.325 0.000 0.946 291 F CB 0.801 39.614 39.000 -0.312 0.000 1.336 291 F HN 0.490 nan 8.300 nan 0.000 0.457 292 A N 0.557 123.222 122.820 -0.259 0.000 2.437 292 A HA 0.944 5.268 4.320 0.005 0.000 0.292 292 A C -0.997 176.473 177.584 -0.189 0.000 1.173 292 A CA -0.756 51.018 52.037 -0.437 0.000 0.785 292 A CB 1.748 20.306 19.000 -0.736 0.000 1.351 292 A HN 0.994 nan 8.150 nan 0.000 0.431 293 T N -1.073 113.452 114.554 -0.049 0.000 2.816 293 T HA 0.358 4.711 4.350 0.005 0.000 0.299 293 T C 0.962 175.690 174.700 0.047 0.000 1.230 293 T CA -0.625 61.448 62.100 -0.046 0.000 1.007 293 T CB 1.549 70.350 68.868 -0.112 0.000 1.289 293 T HN 0.602 nan 8.240 nan 0.000 0.508 294 R N 0.325 120.776 120.500 -0.081 0.000 2.096 294 R HA -0.037 4.306 4.340 0.005 0.000 0.235 294 R C 2.342 178.630 176.300 -0.021 0.000 1.127 294 R CA 1.249 57.256 56.100 -0.156 0.000 0.968 294 R CB -0.099 30.101 30.300 -0.166 0.000 0.861 294 R HN 0.407 nan 8.270 nan 0.000 0.440 295 R N -0.029 120.513 120.500 0.069 0.000 2.120 295 R HA -0.198 4.145 4.340 0.005 0.000 0.234 295 R C 1.947 178.377 176.300 0.218 0.000 1.123 295 R CA 1.554 57.728 56.100 0.124 0.000 0.975 295 R CB -0.264 30.122 30.300 0.142 0.000 0.866 295 R HN 0.338 nan 8.270 nan 0.000 0.446 296 W N 1.105 122.462 121.300 0.095 0.000 2.363 296 W HA -0.130 4.533 4.660 0.005 0.000 0.296 296 W C 1.346 177.876 176.519 0.019 0.000 1.212 296 W CA 1.219 58.604 57.345 0.068 0.000 1.260 296 W CB -0.252 29.226 29.460 0.030 0.000 1.131 296 W HN 0.013 nan 8.180 nan 0.000 0.530 297 I N 0.937 121.219 120.570 -0.481 0.000 2.121 297 I HA -0.430 3.743 4.170 0.005 0.000 0.243 297 I C 2.594 178.270 176.117 -0.734 0.000 1.047 297 I CA 1.994 62.800 61.300 -0.823 0.000 1.308 297 I CB -0.759 37.031 38.000 -0.349 0.000 1.015 297 I HN 0.000 nan 8.210 nan 0.000 0.410 298 E N 0.160 120.104 120.200 -0.427 0.000 2.085 298 E HA -0.222 4.131 4.350 0.005 0.000 0.194 298 E C 2.162 178.502 176.600 -0.434 0.000 0.994 298 E CA 1.650 57.818 56.400 -0.387 0.000 0.801 298 E CB -0.357 29.144 29.700 -0.332 0.000 0.743 298 E HN 0.565 nan 8.360 nan 0.000 0.453 299 Y N 0.261 120.277 120.300 -0.473 0.000 2.181 299 Y HA -0.134 4.419 4.550 0.005 0.000 0.288 299 Y C 2.534 178.157 175.900 -0.461 0.000 1.146 299 Y CA 1.383 59.258 58.100 -0.375 0.000 1.164 299 Y CB -0.814 37.498 38.460 -0.246 0.000 0.982 299 Y HN 0.127 nan 8.280 nan 0.000 0.515 300 G N 0.004 108.327 108.800 -0.795 0.000 2.440 300 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 300 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 300 G C 1.626 176.326 174.900 -0.332 0.000 1.154 300 G CA 0.980 45.647 45.100 -0.722 0.000 0.767 300 G HN 0.327 nan 8.290 nan 0.000 0.552 301 K N -0.143 120.039 120.400 -0.363 0.000 2.211 301 K HA -0.027 4.297 4.320 0.005 0.000 0.203 301 K C 2.261 178.849 176.600 -0.020 0.000 1.050 301 K CA 0.987 57.194 56.287 -0.135 0.000 0.945 301 K CB 0.007 32.377 32.500 -0.218 0.000 0.732 301 K HN 0.366 nan 8.250 nan 0.000 0.451 302 Q N -0.132 119.608 119.800 -0.100 0.000 2.247 302 Q HA 0.212 4.556 4.340 0.005 0.000 0.211 302 Q C -0.276 175.701 176.000 -0.037 0.000 0.861 302 Q CA -0.433 55.329 55.803 -0.069 0.000 0.949 302 Q CB 1.124 29.773 28.738 -0.149 0.000 1.115 302 Q HN 0.160 nan 8.270 nan 0.000 0.507 303 A N 1.032 123.851 122.820 -0.001 0.000 2.546 303 A HA 0.175 4.498 4.320 0.005 0.000 0.243 303 A C 0.133 177.761 177.584 0.073 0.000 1.063 303 A CA -0.011 52.064 52.037 0.063 0.000 0.757 303 A CB 0.244 19.315 19.000 0.119 0.000 0.991 303 A HN 0.106 nan 8.150 nan 0.000 0.503 304 V N 5.111 125.076 119.914 0.085 0.000 2.432 304 V HA 0.246 4.369 4.120 0.005 0.000 0.271 304 V C 0.433 176.587 176.094 0.099 0.000 1.046 304 V CA 0.018 62.368 62.300 0.084 0.000 0.945 304 V CB 0.364 32.238 31.823 0.086 0.000 0.992 304 V HN 0.702 nan 8.190 nan 0.000 0.471 305 L N 3.878 125.158 121.223 0.094 0.000 2.358 305 L HA 0.506 4.849 4.340 0.005 0.000 0.268 305 L C 0.475 177.404 176.870 0.099 0.000 1.032 305 L CA -0.549 54.352 54.840 0.101 0.000 0.805 305 L CB 1.531 43.653 42.059 0.105 0.000 1.253 305 L HN 0.714 nan 8.230 nan 0.000 0.452 306 C N 1.068 120.435 119.300 0.113 0.000 2.648 306 C HA 0.139 4.602 4.460 0.005 0.000 0.415 306 C C 1.579 176.650 174.990 0.135 0.000 1.366 306 C CA -0.073 59.028 59.018 0.139 0.000 1.756 306 C CB -0.342 27.517 27.740 0.198 0.000 2.549 306 C HN 0.895 nan 8.230 nan 0.000 0.597 307 S N 2.783 118.564 115.700 0.135 0.000 2.554 307 S HA 0.033 4.506 4.470 0.005 0.000 0.226 307 S C 1.017 175.686 174.600 0.115 0.000 0.980 307 S CA 0.347 58.614 58.200 0.111 0.000 0.939 307 S CB -0.641 62.614 63.200 0.092 0.000 0.832 307 S HN 1.118 nan 8.310 nan 0.000 0.486 308 C N 0.405 119.797 119.300 0.152 0.000 3.188 308 C HA 0.502 4.965 4.460 0.005 0.000 0.315 308 C C 0.834 175.879 174.990 0.090 0.000 1.285 308 C CA -0.809 58.285 59.018 0.127 0.000 1.729 308 C CB -0.781 27.057 27.740 0.163 0.000 2.257 308 C HN 0.346 nan 8.230 nan 0.000 0.645 309 R N 1.555 122.113 120.500 0.098 0.000 2.407 309 R HA 0.386 4.729 4.340 0.005 0.000 0.303 309 R C 0.319 176.657 176.300 0.063 0.000 0.981 309 R CA -0.316 55.818 56.100 0.057 0.000 0.905 309 R CB 1.030 31.355 30.300 0.042 0.000 1.099 309 R HN 0.310 nan 8.270 nan 0.000 0.459 310 K N 0.875 121.304 120.400 0.048 0.000 2.387 310 K HA 0.020 4.343 4.320 0.005 0.000 0.198 310 K C -0.022 176.607 176.600 0.048 0.000 1.022 310 K CA 0.316 56.632 56.287 0.049 0.000 1.128 310 K CB 0.475 32.999 32.500 0.040 0.000 0.853 310 K HN 0.485 nan 8.250 nan 0.000 0.523 311 D N 1.297 121.726 120.400 0.049 0.000 2.650 311 D HA 0.062 4.705 4.640 0.005 0.000 0.265 311 D C -0.456 175.879 176.300 0.058 0.000 1.339 311 D CA -0.179 53.850 54.000 0.048 0.000 0.816 311 D CB 0.445 41.269 40.800 0.040 0.000 1.091 311 D HN 0.080 nan 8.370 nan 0.000 0.483 312 M N 0.140 119.782 119.600 0.069 0.000 2.249 312 M HA 0.312 4.795 4.480 0.005 0.000 0.351 312 M C -0.542 175.808 176.300 0.083 0.000 1.180 312 M CA -0.397 54.953 55.300 0.083 0.000 1.127 312 M CB 1.334 33.997 32.600 0.105 0.000 1.546 312 M HN -0.324 nan 8.290 nan 0.000 0.461 313 V N 4.187 124.150 119.914 0.083 0.000 2.557 313 V HA 0.072 4.195 4.120 0.005 0.000 0.301 313 V C 0.210 176.364 176.094 0.099 0.000 1.026 313 V CA 0.391 62.740 62.300 0.082 0.000 1.137 313 V CB -0.611 31.255 31.823 0.072 0.000 0.917 313 V HN 0.896 nan 8.190 nan 0.000 0.484 314 K N 6.038 126.500 120.400 0.103 0.000 2.601 314 K HA 0.536 4.859 4.320 0.005 0.000 0.249 314 K C -1.375 175.310 176.600 0.141 0.000 0.966 314 K CA -0.628 55.733 56.287 0.124 0.000 0.827 314 K CB 1.332 33.898 32.500 0.111 0.000 1.178 314 K HN 0.600 nan 8.250 nan 0.000 0.437 315 I N 2.456 123.135 120.570 0.182 0.000 2.359 315 I HA 0.122 4.295 4.170 0.005 0.000 0.294 315 I C 0.356 176.635 176.117 0.269 0.000 0.987 315 I CA -0.716 60.719 61.300 0.225 0.000 1.225 315 I CB 1.935 40.098 38.000 0.271 0.000 1.366 315 I HN 0.556 nan 8.210 nan 0.000 0.466 316 S N 6.394 122.252 115.700 0.264 0.000 2.481 316 S HA 0.115 4.589 4.470 0.005 0.000 0.282 316 S C 1.135 175.973 174.600 0.397 0.000 1.243 316 S CA -0.497 57.876 58.200 0.288 0.000 1.078 316 S CB 0.412 63.748 63.200 0.227 0.000 0.916 316 S HN 0.509 nan 8.310 nan 0.000 0.495 317 M N 3.431 123.282 119.600 0.419 0.000 2.558 317 M HA 0.005 4.488 4.480 0.005 0.000 0.255 317 M C 1.782 178.279 176.300 0.328 0.000 1.113 317 M CA 0.490 56.029 55.300 0.400 0.000 1.097 317 M CB -1.287 31.413 32.600 0.167 0.000 1.426 317 M HN 0.752 nan 8.290 nan 0.000 0.488 318 D N 0.509 121.180 120.400 0.452 0.000 2.154 318 D HA -0.195 4.448 4.640 0.005 0.000 0.190 318 D C 1.922 178.382 176.300 0.267 0.000 1.003 318 D CA 1.622 55.917 54.000 0.493 0.000 0.849 318 D CB 0.206 41.289 40.800 0.472 0.000 0.942 318 D HN 0.202 nan 8.370 nan 0.000 0.446 319 V N -0.061 119.918 119.914 0.109 0.000 2.490 319 V HA -0.236 3.887 4.120 0.005 0.000 0.250 319 V C 2.062 178.066 176.094 -0.150 0.000 1.061 319 V CA 1.520 63.759 62.300 -0.102 0.000 1.064 319 V CB -0.570 31.099 31.823 -0.256 0.000 0.670 319 V HN 0.155 nan 8.190 nan 0.000 0.461 320 F N -0.611 119.422 119.950 0.139 0.000 2.128 320 F HA -0.054 4.476 4.527 0.005 0.000 0.295 320 F C 2.314 178.198 175.800 0.140 0.000 1.100 320 F CA 1.889 60.026 58.000 0.228 0.000 1.260 320 F CB -0.709 38.403 39.000 0.188 0.000 1.009 320 F HN 0.008 nan 8.300 nan 0.000 0.476 321 V N 0.524 120.506 119.914 0.113 0.000 2.261 321 V HA -0.305 3.818 4.120 0.005 0.000 0.246 321 V C 2.488 178.639 176.094 0.095 0.000 1.047 321 V CA 2.149 64.433 62.300 -0.026 0.000 1.015 321 V CB -0.765 30.816 31.823 -0.403 0.000 0.642 321 V HN 0.274 nan 8.190 nan 0.000 0.446 322 R N 0.198 120.727 120.500 0.049 0.000 2.105 322 R HA -0.223 4.120 4.340 0.005 0.000 0.239 322 R C 2.398 178.573 176.300 -0.208 0.000 1.135 322 R CA 2.100 58.045 56.100 -0.258 0.000 0.967 322 R CB -0.179 29.794 30.300 -0.545 0.000 0.861 322 R HN 0.478 nan 8.270 nan 0.000 0.442 323 K N -0.951 119.326 120.400 -0.205 0.000 2.098 323 K HA -0.037 4.287 4.320 0.005 0.000 0.203 323 K C 1.249 177.540 176.600 -0.516 0.000 1.051 323 K CA 1.092 57.127 56.287 -0.419 0.000 0.957 323 K CB 0.158 32.293 32.500 -0.608 0.000 0.738 323 K HN 0.139 nan 8.250 nan 0.000 0.447 324 F N 0.107 120.063 119.950 0.010 0.000 2.704 324 F HA 0.212 4.742 4.527 0.005 0.000 0.304 324 F C 0.464 176.266 175.800 0.003 0.000 1.094 324 F CA -0.141 57.872 58.000 0.022 0.000 1.275 324 F CB 0.758 39.797 39.000 0.065 0.000 1.073 324 F HN -0.139 nan 8.300 nan 0.000 0.586 325 Q N 1.063 120.941 119.800 0.130 0.000 2.563 325 Q HA 0.158 4.501 4.340 0.005 0.000 0.367 325 Q C -1.983 174.061 176.000 0.074 0.000 0.845 325 Q CA -1.378 54.472 55.803 0.078 0.000 1.077 325 Q CB 0.793 29.553 28.738 0.036 0.000 1.409 325 Q HN 0.064 nan 8.270 nan 0.000 0.396 326 P HA -0.229 nan 4.420 nan 0.000 0.216 326 P C 0.450 177.802 177.300 0.087 0.000 1.150 326 P CA 1.560 64.681 63.100 0.036 0.000 0.843 326 P CB 0.408 32.094 31.700 -0.023 0.000 0.787 327 E N 0.506 120.745 120.200 0.066 0.000 2.268 327 E HA -0.143 4.210 4.350 0.005 0.000 0.195 327 E C 1.821 178.475 176.600 0.091 0.000 0.995 327 E CA 1.017 57.457 56.400 0.066 0.000 0.836 327 E CB -0.815 28.911 29.700 0.042 0.000 0.763 327 E HN 0.464 nan 8.360 nan 0.000 0.491 328 R N -0.969 119.598 120.500 0.111 0.000 2.397 328 R HA 0.180 4.523 4.340 0.005 0.000 0.241 328 R C 1.240 177.664 176.300 0.206 0.000 0.914 328 R CA -0.071 56.103 56.100 0.123 0.000 1.071 328 R CB -0.281 30.064 30.300 0.076 0.000 1.116 328 R HN 0.080 nan 8.270 nan 0.000 0.524 329 Y N 3.193 123.562 120.300 0.115 0.000 2.040 329 Y HA -0.305 4.249 4.550 0.005 0.000 0.275 329 Y C 2.030 178.068 175.900 0.230 0.000 1.171 329 Y CA 1.751 59.972 58.100 0.201 0.000 1.123 329 Y CB -0.011 38.531 38.460 0.137 0.000 0.963 329 Y HN -0.143 nan 8.280 nan 0.000 0.493 330 K N -0.078 120.427 120.400 0.175 0.000 2.001 330 K HA -0.263 4.061 4.320 0.005 0.000 0.214 330 K C 2.229 178.830 176.600 0.002 0.000 1.050 330 K CA 1.963 58.280 56.287 0.050 0.000 0.934 330 K CB -0.861 31.689 32.500 0.083 0.000 0.718 330 K HN 0.371 nan 8.250 nan 0.000 0.443 331 L N -0.214 121.041 121.223 0.054 0.000 1.991 331 L HA -0.273 4.070 4.340 0.005 0.000 0.221 331 L C 2.493 179.392 176.870 0.049 0.000 1.079 331 L CA 1.984 56.851 54.840 0.045 0.000 0.778 331 L CB -0.455 41.646 42.059 0.069 0.000 0.893 331 L HN 0.433 nan 8.230 nan 0.000 0.437 332 W N 1.042 122.278 121.300 -0.106 0.000 2.333 332 W HA -0.296 4.368 4.660 0.005 0.000 0.316 332 W C 2.524 178.938 176.519 -0.175 0.000 1.215 332 W CA 1.827 59.096 57.345 -0.126 0.000 1.278 332 W CB -0.289 29.103 29.460 -0.114 0.000 1.154 332 W HN -0.112 nan 8.180 nan 0.000 0.486 333 K N 0.771 120.947 120.400 -0.374 0.000 2.442 333 K HA -0.077 4.246 4.320 0.005 0.000 0.200 333 K C 1.171 177.499 176.600 -0.453 0.000 1.045 333 K CA 1.393 57.279 56.287 -0.668 0.000 0.937 333 K CB -0.625 31.512 32.500 -0.605 0.000 0.757 333 K HN 0.147 nan 8.250 nan 0.000 0.474 334 A N -0.764 121.877 122.820 -0.299 0.000 2.701 334 A HA 0.458 4.781 4.320 0.005 0.000 0.297 334 A C 0.801 178.274 177.584 -0.184 0.000 1.197 334 A CA 0.040 51.956 52.037 -0.201 0.000 0.963 334 A CB -0.517 18.412 19.000 -0.118 0.000 1.175 334 A HN 0.265 nan 8.150 nan 0.000 0.531 335 G N 0.404 109.046 108.800 -0.265 0.000 2.379 335 G HA2 -0.310 3.653 3.960 0.005 0.000 0.297 335 G HA3 -0.310 3.653 3.960 0.005 0.000 0.297 335 G C 0.860 175.698 174.900 -0.102 0.000 1.004 335 G CA 1.232 46.214 45.100 -0.197 0.000 0.921 335 G HN 0.587 nan 8.290 nan 0.000 0.511 336 K N -0.779 119.580 120.400 -0.069 0.000 2.286 336 K HA 0.042 4.365 4.320 0.005 0.000 0.203 336 K C 0.801 177.405 176.600 0.007 0.000 1.078 336 K CA -0.126 56.145 56.287 -0.027 0.000 0.957 336 K CB 0.158 32.646 32.500 -0.021 0.000 1.018 336 K HN 0.261 nan 8.250 nan 0.000 0.484 337 D N 2.962 123.392 120.400 0.050 0.000 3.304 337 D HA -0.133 4.510 4.640 0.005 0.000 0.241 337 D C -0.394 175.929 176.300 0.038 0.000 1.310 337 D CA 0.549 54.594 54.000 0.074 0.000 0.884 337 D CB -0.087 40.819 40.800 0.177 0.000 1.167 337 D HN 0.057 nan 8.370 nan 0.000 0.598 338 N N 2.845 121.548 118.700 0.005 0.000 2.558 338 N HA 0.034 4.777 4.740 0.005 0.000 0.281 338 N C -0.552 174.935 175.510 -0.040 0.000 1.219 338 N CA -0.153 52.886 53.050 -0.018 0.000 0.942 338 N CB 0.591 39.066 38.487 -0.021 0.000 1.241 338 N HN 0.235 nan 8.380 nan 0.000 0.511 339 T N 0.518 115.043 114.554 -0.049 0.000 2.870 339 T HA 0.174 4.527 4.350 0.005 0.000 0.300 339 T C 0.759 175.384 174.700 -0.125 0.000 0.989 339 T CA -0.073 61.977 62.100 -0.084 0.000 1.139 339 T CB 1.391 70.200 68.868 -0.098 0.000 0.920 339 T HN -0.136 nan 8.240 nan 0.000 0.537 340 V N 5.057 124.891 119.914 -0.132 0.000 2.481 340 V HA 0.391 4.514 4.120 0.005 0.000 0.286 340 V C 0.482 176.435 176.094 -0.236 0.000 1.042 340 V CA -0.898 61.301 62.300 -0.168 0.000 0.928 340 V CB 1.237 32.983 31.823 -0.128 0.000 0.986 340 V HN 0.751 nan 8.190 nan 0.000 0.462 341 I N 3.426 123.787 120.570 -0.348 0.000 2.428 341 I HA 0.277 4.450 4.170 0.005 0.000 0.289 341 I C -0.003 175.810 176.117 -0.507 0.000 1.019 341 I CA -0.076 60.926 61.300 -0.496 0.000 1.351 341 I CB 0.986 38.511 38.000 -0.793 0.000 1.412 341 I HN 0.578 nan 8.210 nan 0.000 0.513 342 D N 5.806 125.987 120.400 -0.365 0.000 2.454 342 D HA 0.119 4.762 4.640 0.005 0.000 0.225 342 D C 0.994 177.198 176.300 -0.159 0.000 1.081 342 D CA -0.358 53.500 54.000 -0.238 0.000 0.864 342 D CB 0.580 41.314 40.800 -0.109 0.000 1.040 342 D HN 0.461 nan 8.370 nan 0.000 0.517 343 H N 2.004 121.105 119.070 0.051 0.000 2.543 343 H HA -0.057 4.502 4.556 0.005 0.000 0.286 343 H C 1.189 176.615 175.328 0.163 0.000 1.037 343 H CA 1.015 57.160 56.048 0.161 0.000 1.250 343 H CB 0.160 29.999 29.762 0.129 0.000 1.373 343 H HN 0.383 nan 8.280 nan 0.000 0.580 344 T N 0.614 115.274 114.554 0.178 0.000 2.976 344 T HA 0.062 4.416 4.350 0.005 0.000 0.257 344 T C 1.280 176.160 174.700 0.299 0.000 1.051 344 T CA -0.306 61.886 62.100 0.153 0.000 1.141 344 T CB 0.104 69.001 68.868 0.048 0.000 0.881 344 T HN 0.131 nan 8.240 nan 0.000 0.461 345 L N 4.413 125.731 121.223 0.157 0.000 2.540 345 L HA 0.131 4.475 4.340 0.005 0.000 0.276 345 L C -2.075 174.814 176.870 0.033 0.000 1.212 345 L CA -1.399 53.491 54.840 0.085 0.000 0.893 345 L CB 0.659 42.731 42.059 0.021 0.000 1.138 345 L HN 0.054 nan 8.230 nan 0.000 0.491 346 P HA 0.184 nan 4.420 nan 0.000 0.287 346 P C 0.390 177.639 177.300 -0.085 0.000 1.270 346 P CA -0.546 62.451 63.100 -0.172 0.000 0.844 346 P CB 1.411 33.037 31.700 -0.123 0.000 1.068 347 T N 1.620 116.126 114.554 -0.081 0.000 2.515 347 T HA -0.160 4.193 4.350 0.005 0.000 0.246 347 T C -1.314 173.373 174.700 -0.023 0.000 1.268 347 T CA 1.837 63.917 62.100 -0.033 0.000 1.136 347 T CB -2.465 66.384 68.868 -0.031 0.000 0.847 347 T HN 0.576 nan 8.240 nan 0.000 0.442 348 P HA 0.233 nan 4.420 nan 0.000 0.267 348 P C -0.329 176.967 177.300 -0.007 0.000 1.205 348 P CA 0.115 63.210 63.100 -0.009 0.000 0.765 348 P CB 0.339 32.035 31.700 -0.006 0.000 0.828 349 E N 2.154 122.352 120.200 -0.002 0.000 2.235 349 E HA 0.736 5.090 4.350 0.005 0.000 0.265 349 E C -0.663 175.938 176.600 0.001 0.000 0.940 349 E CA -1.355 55.043 56.400 -0.003 0.000 0.819 349 E CB 1.448 31.144 29.700 -0.006 0.000 1.206 349 E HN 0.300 nan 8.360 nan 0.000 0.409 350 A N 0.000 122.820 122.820 -0.000 0.000 2.254 350 A HA 0.000 4.323 4.320 0.005 0.000 0.244 350 A CA 0.000 52.038 52.037 0.002 0.000 0.836 350 A CB 0.000 19.001 19.000 0.001 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486