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 1f6p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPF LTGVNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 0.984 121.508 120.500 0.040 0.000 2.491 2 R HA 0.193 4.532 4.340 -0.002 0.000 0.283 2 R C -0.812 175.543 176.300 0.092 0.000 1.072 2 R CA -0.109 56.025 56.100 0.056 0.000 1.048 2 R CB 0.536 30.867 30.300 0.052 0.000 0.983 2 R HN 0.474 nan 8.270 nan 0.000 0.450 3 D N 3.964 124.424 120.400 0.100 0.000 2.401 3 D HA -0.015 4.625 4.640 -0.002 0.000 0.254 3 D C 0.290 176.734 176.300 0.239 0.000 1.192 3 D CA 0.289 54.371 54.000 0.136 0.000 0.885 3 D CB 0.717 41.582 40.800 0.110 0.000 1.147 3 D HN 0.525 nan 8.370 nan 0.000 0.478 4 L N 3.141 124.542 121.223 0.296 0.000 2.667 4 L HA 0.169 4.508 4.340 -0.002 0.000 0.232 4 L C 1.233 178.475 176.870 0.621 0.000 1.138 4 L CA -0.172 54.957 54.840 0.481 0.000 0.921 4 L CB -0.110 42.184 42.059 0.392 0.000 1.180 4 L HN 0.118 nan 8.230 nan 0.000 0.487 5 K N 0.623 121.269 120.400 0.412 0.000 2.120 5 K HA 0.553 4.873 4.320 -0.002 0.000 0.245 5 K C 0.657 177.514 176.600 0.427 0.000 1.024 5 K CA 0.429 56.910 56.287 0.323 0.000 0.906 5 K CB 0.835 33.424 32.500 0.149 0.000 1.051 5 K HN 0.110 nan 8.250 nan 0.000 0.491 6 G N 0.172 109.134 108.800 0.271 0.000 2.428 6 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.202 6 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.202 6 G C -1.161 173.822 174.900 0.138 0.000 1.247 6 G CA -0.931 44.260 45.100 0.152 0.000 1.020 6 G HN 0.353 nan 8.290 nan 0.000 0.529 7 I N 0.928 121.512 120.570 0.023 0.000 2.315 7 I HA 0.617 4.787 4.170 -0.002 0.000 0.291 7 I C -0.476 175.694 176.117 0.088 0.000 1.006 7 I CA -0.813 60.489 61.300 0.003 0.000 1.265 7 I CB 0.128 38.008 38.000 -0.200 0.000 1.387 7 I HN 0.319 nan 8.210 nan 0.000 0.475 8 F N 3.271 123.326 119.950 0.175 0.000 2.507 8 F HA 0.391 4.917 4.527 -0.002 0.000 0.325 8 F C 0.767 176.728 175.800 0.269 0.000 1.116 8 F CA -0.633 57.466 58.000 0.165 0.000 0.930 8 F CB 1.854 40.895 39.000 0.069 0.000 1.146 8 F HN 0.261 nan 8.300 nan 0.000 0.447 9 S N 1.770 117.669 115.700 0.332 0.000 2.537 9 S HA 0.641 5.110 4.470 -0.002 0.000 0.275 9 S C -0.088 174.623 174.600 0.186 0.000 1.272 9 S CA -0.662 57.689 58.200 0.252 0.000 1.050 9 S CB 0.979 64.297 63.200 0.196 0.000 0.961 9 S HN 0.694 nan 8.310 nan 0.000 0.496 10 A N 3.589 126.455 122.820 0.076 0.000 2.350 10 A HA 0.386 4.705 4.320 -0.002 0.000 0.293 10 A C -0.078 177.580 177.584 0.123 0.000 1.231 10 A CA -0.475 51.646 52.037 0.140 0.000 0.883 10 A CB -0.259 18.776 19.000 0.059 0.000 1.133 10 A HN 0.727 nan 8.150 nan 0.000 0.533 11 L N 3.506 124.816 121.223 0.145 0.000 2.584 11 L HA 0.174 4.513 4.340 -0.002 0.000 0.272 11 L C -0.282 176.636 176.870 0.080 0.000 1.195 11 L CA 0.522 55.422 54.840 0.100 0.000 0.920 11 L CB -0.149 41.965 42.059 0.093 0.000 1.173 11 L HN 0.591 nan 8.230 nan 0.000 0.489 12 L N 5.331 126.595 121.223 0.068 0.000 2.399 12 L HA 0.482 4.821 4.340 -0.002 0.000 0.266 12 L C -0.221 176.654 176.870 0.009 0.000 1.114 12 L CA -0.025 54.861 54.840 0.076 0.000 0.804 12 L CB 1.571 43.681 42.059 0.084 0.000 1.146 12 L HN 0.339 nan 8.230 nan 0.000 0.451 13 V N 0.920 120.818 119.914 -0.028 0.000 2.513 13 V HA 0.405 4.524 4.120 -0.002 0.000 0.299 13 V C -0.020 175.823 176.094 -0.417 0.000 1.035 13 V CA -0.684 61.448 62.300 -0.280 0.000 0.889 13 V CB 1.854 33.390 31.823 -0.478 0.000 0.988 13 V HN 0.767 nan 8.190 nan 0.000 0.440 14 S N 4.117 119.568 115.700 -0.415 0.000 2.489 14 S HA 0.667 5.136 4.470 -0.002 0.000 0.277 14 S C -0.968 173.350 174.600 -0.470 0.000 1.230 14 S CA -0.264 57.767 58.200 -0.282 0.000 1.053 14 S CB -0.100 63.018 63.200 -0.137 0.000 0.955 14 S HN 0.356 nan 8.310 nan 0.000 0.488 15 F N 3.406 123.418 119.950 0.103 0.000 2.538 15 F HA 0.500 5.026 4.527 -0.002 0.000 0.325 15 F C 0.910 176.814 175.800 0.173 0.000 1.066 15 F CA -1.074 56.987 58.000 0.101 0.000 0.946 15 F CB 1.234 40.282 39.000 0.081 0.000 1.199 15 F HN 0.467 nan 8.300 nan 0.000 0.473 16 N N 0.898 119.766 118.700 0.280 0.000 2.381 16 N HA 0.027 4.766 4.740 -0.002 0.000 0.254 16 N C 1.136 176.592 175.510 -0.089 0.000 1.264 16 N CA -0.162 52.984 53.050 0.161 0.000 0.942 16 N CB 0.574 39.105 38.487 0.072 0.000 1.190 16 N HN 0.776 nan 8.380 nan 0.000 0.495 17 E N 0.217 120.130 120.200 -0.478 0.000 2.118 17 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 17 E C 0.187 176.548 176.600 -0.398 0.000 0.992 17 E CA 1.209 57.043 56.400 -0.944 0.000 0.804 17 E CB 0.035 29.309 29.700 -0.711 0.000 0.741 17 E HN 0.558 nan 8.360 nan 0.000 0.458 18 D N -1.235 119.044 120.400 -0.202 0.000 2.352 18 D HA 0.002 4.641 4.640 -0.002 0.000 0.232 18 D C 1.185 177.431 176.300 -0.090 0.000 1.055 18 D CA 0.864 54.791 54.000 -0.122 0.000 0.891 18 D CB 0.054 40.812 40.800 -0.070 0.000 0.897 18 D HN 0.334 nan 8.370 nan 0.000 0.529 19 G N -0.046 108.708 108.800 -0.076 0.000 2.176 19 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.253 19 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.253 19 G C 0.527 175.471 174.900 0.074 0.000 0.979 19 G CA 0.598 45.657 45.100 -0.069 0.000 0.641 19 G HN 0.808 nan 8.290 nan 0.000 0.530 20 T N -0.584 114.041 114.554 0.117 0.000 2.882 20 T HA 0.661 5.010 4.350 -0.002 0.000 0.287 20 T C 0.812 175.669 174.700 0.260 0.000 1.014 20 T CA -0.580 61.613 62.100 0.156 0.000 1.049 20 T CB 1.677 70.589 68.868 0.072 0.000 1.001 20 T HN 0.500 nan 8.240 nan 0.000 0.525 21 I N 2.804 123.484 120.570 0.184 0.000 2.618 21 I HA 0.071 4.240 4.170 -0.002 0.000 0.284 21 I C 0.887 176.997 176.117 -0.011 0.000 1.146 21 I CA -0.147 61.164 61.300 0.017 0.000 1.425 21 I CB 0.175 38.154 38.000 -0.034 0.000 1.383 21 I HN 0.647 nan 8.210 nan 0.000 0.562 22 N N 6.181 124.842 118.700 -0.064 0.000 2.558 22 N HA 0.019 4.758 4.740 -0.002 0.000 0.233 22 N C 0.761 176.239 175.510 -0.053 0.000 1.038 22 N CA -0.124 52.912 53.050 -0.024 0.000 0.934 22 N CB 0.672 39.163 38.487 0.008 0.000 1.175 22 N HN 0.658 nan 8.380 nan 0.000 0.512 23 E N 3.318 123.499 120.200 -0.031 0.000 2.085 23 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 23 E C 1.281 177.868 176.600 -0.021 0.000 0.994 23 E CA 1.278 57.661 56.400 -0.029 0.000 0.801 23 E CB 0.171 29.865 29.700 -0.009 0.000 0.743 23 E HN 0.544 nan 8.360 nan 0.000 0.453 24 K N -0.384 120.010 120.400 -0.010 0.000 2.032 24 K HA -0.120 4.199 4.320 -0.002 0.000 0.209 24 K C 2.069 178.662 176.600 -0.011 0.000 1.048 24 K CA 1.647 57.931 56.287 -0.005 0.000 0.927 24 K CB -0.467 32.035 32.500 0.003 0.000 0.712 24 K HN 0.266 nan 8.250 nan 0.000 0.441 25 G N 0.893 109.682 108.800 -0.018 0.000 2.408 25 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 25 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 25 G C 1.359 176.235 174.900 -0.040 0.000 1.150 25 G CA 0.737 45.822 45.100 -0.026 0.000 0.776 25 G HN 0.291 nan 8.290 nan 0.000 0.542 26 L N 0.726 121.912 121.223 -0.062 0.000 2.017 26 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 26 L C 2.795 179.649 176.870 -0.026 0.000 1.073 26 L CA 1.736 56.535 54.840 -0.069 0.000 0.745 26 L CB -0.645 41.352 42.059 -0.104 0.000 0.894 26 L HN 0.133 nan 8.230 nan 0.000 0.432 27 R N -0.847 119.644 120.500 -0.016 0.000 2.105 27 R HA -0.176 4.163 4.340 -0.002 0.000 0.239 27 R C 2.251 178.558 176.300 0.012 0.000 1.135 27 R CA 1.886 57.986 56.100 0.001 0.000 0.967 27 R CB -0.349 29.952 30.300 0.002 0.000 0.861 27 R HN 0.593 nan 8.270 nan 0.000 0.442 28 Q N 0.075 119.880 119.800 0.009 0.000 2.167 28 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 28 Q C 2.079 178.106 176.000 0.045 0.000 0.970 28 Q CA 1.006 56.824 55.803 0.024 0.000 0.855 28 Q CB 0.048 28.792 28.738 0.010 0.000 0.911 28 Q HN 0.418 nan 8.270 nan 0.000 0.438 29 I N 0.316 120.903 120.570 0.028 0.000 2.252 29 I HA -0.251 3.919 4.170 -0.002 0.000 0.245 29 I C 2.096 178.263 176.117 0.083 0.000 1.102 29 I CA 1.074 62.405 61.300 0.051 0.000 1.385 29 I CB -0.252 37.759 38.000 0.018 0.000 1.064 29 I HN 0.192 nan 8.210 nan 0.000 0.414 30 I N 0.370 120.970 120.570 0.050 0.000 2.179 30 I HA -0.262 3.908 4.170 -0.002 0.000 0.242 30 I C 2.780 178.923 176.117 0.043 0.000 1.088 30 I CA 1.238 62.564 61.300 0.044 0.000 1.357 30 I CB -0.444 37.572 38.000 0.026 0.000 1.051 30 I HN 0.140 nan 8.210 nan 0.000 0.409 31 R N -0.190 120.337 120.500 0.045 0.000 2.081 31 R HA -0.224 4.115 4.340 -0.002 0.000 0.235 31 R C 2.317 178.649 176.300 0.053 0.000 1.131 31 R CA 1.717 57.840 56.100 0.037 0.000 0.960 31 R CB -0.863 29.458 30.300 0.034 0.000 0.856 31 R HN 0.474 nan 8.270 nan 0.000 0.436 32 H N 1.145 120.217 119.070 0.003 0.000 2.353 32 H HA -0.011 4.544 4.556 -0.001 0.000 0.300 32 H C 1.860 177.194 175.328 0.011 0.000 1.090 32 H CA 1.680 57.733 56.048 0.008 0.000 1.327 32 H CB -0.017 29.753 29.762 0.013 0.000 1.383 32 H HN 0.129 nan 8.280 nan 0.000 0.508 33 N N -0.020 118.707 118.700 0.045 0.000 2.120 33 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 33 N C 1.965 177.434 175.510 -0.070 0.000 1.024 33 N CA 1.648 54.695 53.050 -0.005 0.000 0.852 33 N CB 0.041 38.562 38.487 0.057 0.000 1.003 33 N HN 0.435 nan 8.380 nan 0.000 0.424 34 I N 0.957 121.495 120.570 -0.054 0.000 2.277 34 I HA -0.174 3.996 4.170 -0.002 0.000 0.243 34 I C 1.454 177.522 176.117 -0.081 0.000 1.094 34 I CA 0.961 62.221 61.300 -0.066 0.000 1.393 34 I CB -0.106 37.865 38.000 -0.047 0.000 1.078 34 I HN -0.073 nan 8.210 nan 0.000 0.417 35 D N 0.759 121.108 120.400 -0.084 0.000 2.137 35 D HA -0.082 4.557 4.640 -0.002 0.000 0.202 35 D C 2.150 178.377 176.300 -0.122 0.000 0.970 35 D CA 1.053 55.005 54.000 -0.081 0.000 0.837 35 D CB -0.021 40.749 40.800 -0.049 0.000 0.981 35 D HN 0.211 nan 8.370 nan 0.000 0.475 36 K N -0.028 120.236 120.400 -0.226 0.000 2.172 36 K HA 0.179 4.498 4.320 -0.002 0.000 0.203 36 K C 1.979 178.432 176.600 -0.244 0.000 1.040 36 K CA 0.324 56.441 56.287 -0.285 0.000 0.974 36 K CB -0.246 31.930 32.500 -0.539 0.000 0.857 36 K HN 0.096 nan 8.250 nan 0.000 0.464 37 M N 1.569 120.997 119.600 -0.287 0.000 2.319 37 M HA 0.001 4.480 4.480 -0.002 0.000 0.265 37 M C -0.117 176.120 176.300 -0.105 0.000 1.068 37 M CA 0.871 56.085 55.300 -0.143 0.000 1.118 37 M CB -0.695 31.860 32.600 -0.074 0.000 1.395 37 M HN 0.105 nan 8.290 nan 0.000 0.435 38 K N 0.622 120.956 120.400 -0.110 0.000 3.150 38 K HA -0.104 4.215 4.320 -0.002 0.000 0.267 38 K C -0.143 176.400 176.600 -0.096 0.000 1.028 38 K CA 0.451 56.683 56.287 -0.091 0.000 0.753 38 K CB -2.935 29.520 32.500 -0.075 0.000 1.288 38 K HN 0.462 nan 8.250 nan 0.000 0.473 39 V N -2.229 117.625 119.914 -0.101 0.000 3.051 39 V HA 0.157 4.276 4.120 -0.002 0.000 0.306 39 V C 1.517 177.496 176.094 -0.192 0.000 1.083 39 V CA -0.107 62.114 62.300 -0.131 0.000 1.104 39 V CB 0.978 32.746 31.823 -0.093 0.000 1.027 39 V HN 0.175 nan 8.190 nan 0.000 0.483 40 D N 1.957 122.189 120.400 -0.280 0.000 2.277 40 D HA 0.253 4.892 4.640 -0.002 0.000 0.208 40 D C 0.739 176.672 176.300 -0.611 0.000 0.962 40 D CA 1.674 55.466 54.000 -0.346 0.000 0.865 40 D CB 0.729 41.358 40.800 -0.286 0.000 0.939 40 D HN 0.969 nan 8.370 nan 0.000 0.510 41 G N -0.493 107.776 108.800 -0.885 0.000 2.495 41 G HA2 0.531 4.491 3.960 -0.002 0.000 0.294 41 G HA3 0.531 4.491 3.960 -0.002 0.000 0.294 41 G C -1.848 172.842 174.900 -0.350 0.000 1.397 41 G CA -0.756 43.833 45.100 -0.852 0.000 0.790 41 G HN 0.014 nan 8.290 nan 0.000 0.486 42 L N -0.181 121.067 121.223 0.041 0.000 2.354 42 L HA 0.558 4.898 4.340 -0.002 0.000 0.269 42 L C -1.405 175.720 176.870 0.425 0.000 1.005 42 L CA -1.036 53.940 54.840 0.227 0.000 0.819 42 L CB 2.655 44.801 42.059 0.145 0.000 1.311 42 L HN 0.640 nan 8.230 nan 0.000 0.423 43 Y N 2.659 123.088 120.300 0.213 0.000 2.464 43 Y HA 0.563 5.112 4.550 -0.002 0.000 0.326 43 Y C -0.870 175.086 175.900 0.093 0.000 0.969 43 Y CA -0.719 57.446 58.100 0.108 0.000 1.270 43 Y CB 1.141 39.584 38.460 -0.028 0.000 1.103 43 Y HN 0.223 nan 8.280 nan 0.000 0.491 44 V N 5.384 125.292 119.914 -0.011 0.000 2.539 44 V HA 0.569 4.688 4.120 -0.002 0.000 0.292 44 V C 0.868 176.913 176.094 -0.082 0.000 1.045 44 V CA 0.055 62.380 62.300 0.042 0.000 0.945 44 V CB 1.062 33.047 31.823 0.269 0.000 0.993 44 V HN 1.041 nan 8.190 nan 0.000 0.464 45 G N 3.112 111.817 108.800 -0.159 0.000 2.136 45 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.242 45 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.242 45 G C 0.483 175.282 174.900 -0.168 0.000 0.989 45 G CA 0.024 44.978 45.100 -0.243 0.000 0.682 45 G HN 1.329 nan 8.290 nan 0.000 0.522 46 G N -0.607 108.154 108.800 -0.064 0.000 2.563 46 G HA2 0.551 4.510 3.960 -0.002 0.000 0.283 46 G HA3 0.551 4.510 3.960 -0.002 0.000 0.283 46 G C 1.257 176.304 174.900 0.245 0.000 1.309 46 G CA 0.858 46.056 45.100 0.163 0.000 1.022 46 G HN 0.636 nan 8.290 nan 0.000 0.501 47 S N -0.738 115.253 115.700 0.484 0.000 2.387 47 S HA -0.168 4.302 4.470 -0.002 0.000 0.230 47 S C 2.487 177.330 174.600 0.404 0.000 1.035 47 S CA 1.949 60.440 58.200 0.485 0.000 1.014 47 S CB -0.413 63.086 63.200 0.497 0.000 0.836 47 S HN 0.633 nan 8.310 nan 0.000 0.466 48 T N 1.331 116.084 114.554 0.332 0.000 2.881 48 T HA -0.024 4.325 4.350 -0.002 0.000 0.270 48 T C 1.791 176.693 174.700 0.337 0.000 1.068 48 T CA 1.190 63.473 62.100 0.306 0.000 1.131 48 T CB -0.479 68.452 68.868 0.106 0.000 0.871 48 T HN 0.561 nan 8.240 nan 0.000 0.479 49 G N 0.418 109.350 108.800 0.220 0.000 3.026 49 G HA2 0.117 4.076 3.960 -0.002 0.000 0.208 49 G HA3 0.117 4.076 3.960 -0.002 0.000 0.208 49 G C 0.275 175.297 174.900 0.204 0.000 1.169 49 G CA -0.070 45.125 45.100 0.158 0.000 0.788 49 G HN 0.577 nan 8.290 nan 0.000 0.533 50 E N -0.877 119.458 120.200 0.225 0.000 2.971 50 E HA -0.263 4.086 4.350 -0.002 0.000 0.278 50 E C 1.516 178.132 176.600 0.027 0.000 1.009 50 E CA 0.453 56.926 56.400 0.121 0.000 0.862 50 E CB -1.272 28.522 29.700 0.157 0.000 1.436 50 E HN 0.587 nan 8.360 nan 0.000 0.434 51 N N 0.113 118.763 118.700 -0.084 0.000 2.036 51 N HA -0.187 4.552 4.740 -0.002 0.000 0.195 51 N C 1.234 176.509 175.510 -0.390 0.000 1.037 51 N CA 1.732 54.586 53.050 -0.326 0.000 0.855 51 N CB -0.174 37.947 38.487 -0.611 0.000 1.033 51 N HN 0.226 nan 8.380 nan 0.000 0.423 52 F N 0.549 120.544 119.950 0.075 0.000 2.805 52 F HA 0.121 4.647 4.527 -0.002 0.000 0.301 52 F C 1.831 177.651 175.800 0.033 0.000 1.196 52 F CA 0.457 58.508 58.000 0.084 0.000 1.439 52 F CB -0.135 38.927 39.000 0.104 0.000 1.117 52 F HN 0.064 nan 8.300 nan 0.000 0.581 53 M N -0.636 118.997 119.600 0.056 0.000 2.333 53 M HA 0.230 4.710 4.480 -0.002 0.000 0.257 53 M C 0.034 176.304 176.300 -0.051 0.000 1.078 53 M CA 0.258 55.551 55.300 -0.011 0.000 1.005 53 M CB 0.519 33.062 32.600 -0.094 0.000 1.444 53 M HN -0.068 nan 8.290 nan 0.000 0.496 54 L N -0.459 120.741 121.223 -0.039 0.000 2.331 54 L HA 0.528 4.867 4.340 -0.002 0.000 0.268 54 L C 0.688 177.543 176.870 -0.025 0.000 1.015 54 L CA -0.843 53.973 54.840 -0.039 0.000 0.807 54 L CB 1.683 43.725 42.059 -0.029 0.000 1.293 54 L HN 0.094 nan 8.230 nan 0.000 0.451 55 S N -1.521 114.165 115.700 -0.024 0.000 2.681 55 S HA 0.206 4.675 4.470 -0.002 0.000 0.270 55 S C 0.818 175.401 174.600 -0.028 0.000 1.209 55 S CA -0.434 57.753 58.200 -0.021 0.000 0.988 55 S CB 1.369 64.555 63.200 -0.022 0.000 1.006 55 S HN 0.607 nan 8.310 nan 0.000 0.558 56 T N 0.933 115.472 114.554 -0.025 0.000 2.821 56 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 56 T C 1.589 176.258 174.700 -0.052 0.000 1.046 56 T CA 1.271 63.353 62.100 -0.030 0.000 1.139 56 T CB -0.373 68.480 68.868 -0.025 0.000 0.871 56 T HN 0.568 nan 8.240 nan 0.000 0.454 57 E N 1.364 121.532 120.200 -0.054 0.000 2.106 57 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 57 E C 2.223 178.790 176.600 -0.055 0.000 0.984 57 E CA 1.000 57.360 56.400 -0.066 0.000 0.806 57 E CB -0.146 29.523 29.700 -0.052 0.000 0.750 57 E HN 0.618 nan 8.360 nan 0.000 0.458 58 E N 0.376 120.552 120.200 -0.039 0.000 2.150 58 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 58 E C 2.032 178.583 176.600 -0.082 0.000 0.985 58 E CA 0.824 57.206 56.400 -0.029 0.000 0.814 58 E CB 0.015 29.722 29.700 0.011 0.000 0.752 58 E HN 0.150 nan 8.360 nan 0.000 0.466 59 K N 1.092 121.422 120.400 -0.118 0.000 2.026 59 K HA -0.134 4.186 4.320 -0.002 0.000 0.208 59 K C 2.072 178.518 176.600 -0.256 0.000 1.048 59 K CA 1.154 57.282 56.287 -0.265 0.000 0.929 59 K CB -0.043 32.336 32.500 -0.201 0.000 0.713 59 K HN -0.026 nan 8.250 nan 0.000 0.439 60 K N 0.840 121.226 120.400 -0.023 0.000 2.063 60 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 60 K C 2.078 178.787 176.600 0.182 0.000 1.048 60 K CA 1.204 57.576 56.287 0.141 0.000 0.928 60 K CB -0.010 32.344 32.500 -0.243 0.000 0.713 60 K HN 0.142 nan 8.250 nan 0.000 0.442 61 E N 0.877 121.099 120.200 0.036 0.000 2.085 61 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 61 E C 2.104 178.728 176.600 0.040 0.000 0.994 61 E CA 1.139 57.572 56.400 0.055 0.000 0.801 61 E CB -0.232 29.476 29.700 0.013 0.000 0.743 61 E HN 0.344 nan 8.360 nan 0.000 0.453 62 I N 0.381 120.906 120.570 -0.075 0.000 2.226 62 I HA -0.268 3.902 4.170 -0.002 0.000 0.245 62 I C 2.176 178.276 176.117 -0.028 0.000 1.100 62 I CA 0.966 62.189 61.300 -0.129 0.000 1.374 62 I CB -0.310 37.528 38.000 -0.270 0.000 1.057 62 I HN -0.027 nan 8.210 nan 0.000 0.413 63 F N 0.724 120.730 119.950 0.093 0.000 2.171 63 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 63 F C 2.657 178.581 175.800 0.207 0.000 1.090 63 F CA 1.376 59.457 58.000 0.134 0.000 1.293 63 F CB -0.842 38.174 39.000 0.027 0.000 1.013 63 F HN -0.011 nan 8.300 nan 0.000 0.486 64 R N 0.812 121.535 120.500 0.371 0.000 2.062 64 R HA -0.137 4.202 4.340 -0.002 0.000 0.231 64 R C 2.272 178.666 176.300 0.156 0.000 1.136 64 R CA 1.751 57.999 56.100 0.246 0.000 0.948 64 R CB -0.598 29.856 30.300 0.256 0.000 0.845 64 R HN 0.248 nan 8.270 nan 0.000 0.430 65 I N 1.263 121.905 120.570 0.120 0.000 2.163 65 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 65 I C 2.671 178.829 176.117 0.069 0.000 1.085 65 I CA 1.557 62.899 61.300 0.069 0.000 1.347 65 I CB -0.406 37.613 38.000 0.033 0.000 1.044 65 I HN 0.330 nan 8.210 nan 0.000 0.408 66 A N 0.565 123.452 122.820 0.111 0.000 1.902 66 A HA -0.274 4.046 4.320 -0.002 0.000 0.217 66 A C 2.278 179.892 177.584 0.050 0.000 1.181 66 A CA 2.182 54.281 52.037 0.105 0.000 0.623 66 A CB -0.468 18.636 19.000 0.174 0.000 0.818 66 A HN 0.307 nan 8.150 nan 0.000 0.443 67 K N 0.372 120.802 120.400 0.051 0.000 2.103 67 K HA -0.126 4.193 4.320 -0.002 0.000 0.204 67 K C 1.563 178.125 176.600 -0.063 0.000 1.052 67 K CA 1.851 58.072 56.287 -0.110 0.000 0.945 67 K CB -0.473 31.932 32.500 -0.159 0.000 0.722 67 K HN 0.421 nan 8.250 nan 0.000 0.443 68 D N -0.086 120.310 120.400 -0.006 0.000 2.117 68 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 68 D C 1.785 178.076 176.300 -0.014 0.000 0.987 68 D CA 1.338 55.334 54.000 -0.007 0.000 0.829 68 D CB -0.027 40.782 40.800 0.015 0.000 0.961 68 D HN 0.361 nan 8.370 nan 0.000 0.460 69 E N -0.369 119.827 120.200 -0.006 0.000 2.076 69 E HA 0.050 4.399 4.350 -0.002 0.000 0.190 69 E C 1.793 178.380 176.600 -0.022 0.000 0.979 69 E CA 1.265 57.660 56.400 -0.008 0.000 0.807 69 E CB -0.389 29.312 29.700 0.003 0.000 0.761 69 E HN 0.274 nan 8.360 nan 0.000 0.454 70 A N 0.072 122.871 122.820 -0.036 0.000 1.970 70 A HA 0.018 4.338 4.320 -0.002 0.000 0.216 70 A C 1.130 178.675 177.584 -0.065 0.000 1.170 70 A CA 1.230 53.236 52.037 -0.052 0.000 0.645 70 A CB -0.266 18.692 19.000 -0.069 0.000 0.816 70 A HN 0.255 nan 8.150 nan 0.000 0.447 71 K N -1.354 119.001 120.400 -0.075 0.000 1.699 71 K HA -0.239 4.080 4.320 -0.002 0.000 0.127 71 K C 0.231 176.776 176.600 -0.092 0.000 1.157 71 K CA 1.985 58.226 56.287 -0.077 0.000 0.341 71 K CB -1.006 31.462 32.500 -0.053 0.000 0.645 71 K HN 0.658 nan 8.250 nan 0.000 0.848 72 D N 0.586 120.944 120.400 -0.070 0.000 2.462 72 D HA 0.051 4.690 4.640 -0.002 0.000 0.221 72 D C 0.707 176.972 176.300 -0.059 0.000 1.173 72 D CA 0.159 54.118 54.000 -0.068 0.000 0.831 72 D CB 0.235 41.002 40.800 -0.055 0.000 1.001 72 D HN 0.478 nan 8.370 nan 0.000 0.499 73 Q N 0.565 120.330 119.800 -0.059 0.000 2.224 73 Q HA 0.084 4.423 4.340 -0.002 0.000 0.203 73 Q C 1.181 177.141 176.000 -0.067 0.000 0.970 73 Q CA 0.980 56.749 55.803 -0.056 0.000 0.865 73 Q CB 0.021 28.728 28.738 -0.052 0.000 0.922 73 Q HN 0.604 nan 8.270 nan 0.000 0.445 74 I N -5.137 115.385 120.570 -0.081 0.000 3.279 74 I HA 0.750 4.919 4.170 -0.002 0.000 0.315 74 I C -1.136 174.927 176.117 -0.090 0.000 1.187 74 I CA -1.884 59.352 61.300 -0.105 0.000 0.953 74 I CB 1.455 39.373 38.000 -0.137 0.000 1.279 74 I HN -0.236 nan 8.210 nan 0.000 0.465 75 A N 2.723 125.482 122.820 -0.101 0.000 2.351 75 A HA 0.785 5.104 4.320 -0.002 0.000 0.257 75 A C -0.613 177.008 177.584 0.062 0.000 1.087 75 A CA -0.341 51.710 52.037 0.022 0.000 0.798 75 A CB 0.457 19.577 19.000 0.201 0.000 1.033 75 A HN 0.653 nan 8.150 nan 0.000 0.488 76 L N 2.113 123.395 121.223 0.098 0.000 2.406 76 L HA 0.481 4.820 4.340 -0.002 0.000 0.272 76 L C -0.934 176.097 176.870 0.268 0.000 0.980 76 L CA -0.081 54.824 54.840 0.109 0.000 0.831 76 L CB 1.648 43.541 42.059 -0.277 0.000 1.253 76 L HN 0.583 nan 8.230 nan 0.000 0.406 77 I N 2.590 123.352 120.570 0.319 0.000 2.404 77 I HA 0.612 4.781 4.170 -0.002 0.000 0.293 77 I C 0.088 176.217 176.117 0.019 0.000 0.992 77 I CA -0.537 60.849 61.300 0.143 0.000 1.149 77 I CB 2.119 40.129 38.000 0.017 0.000 1.315 77 I HN 0.630 nan 8.210 nan 0.000 0.446 78 A N 6.030 128.731 122.820 -0.198 0.000 2.273 78 A HA 0.416 4.735 4.320 -0.002 0.000 0.315 78 A C -0.527 176.835 177.584 -0.371 0.000 1.256 78 A CA -0.521 51.218 52.037 -0.497 0.000 0.851 78 A CB 1.097 19.337 19.000 -1.266 0.000 1.172 78 A HN 0.638 nan 8.150 nan 0.000 0.508 79 Q N 2.422 122.046 119.800 -0.294 0.000 2.337 79 Q HA 0.356 4.695 4.340 -0.002 0.000 0.255 79 Q C 0.163 176.205 176.000 0.070 0.000 0.997 79 Q CA 0.059 55.742 55.803 -0.200 0.000 0.925 79 Q CB 1.232 29.769 28.738 -0.334 0.000 1.212 79 Q HN 1.032 nan 8.270 nan 0.000 0.436 80 V N 1.712 121.672 119.914 0.076 0.000 3.253 80 V HA 0.507 4.626 4.120 -0.002 0.000 0.320 80 V C 0.731 176.924 176.094 0.166 0.000 1.442 80 V CA 0.084 62.452 62.300 0.112 0.000 1.097 80 V CB 0.327 32.139 31.823 -0.018 0.000 1.008 80 V HN 0.534 nan 8.190 nan 0.000 0.463 81 G N 0.465 109.438 108.800 0.288 0.000 2.594 81 G HA2 0.464 4.423 3.960 -0.002 0.000 0.243 81 G HA3 0.464 4.423 3.960 -0.002 0.000 0.243 81 G C -0.297 174.899 174.900 0.495 0.000 1.229 81 G CA 0.743 46.086 45.100 0.405 0.000 0.843 81 G HN 0.942 nan 8.290 nan 0.000 0.578 82 S N -0.938 115.017 115.700 0.425 0.000 2.615 82 S HA 0.215 4.684 4.470 -0.002 0.000 0.268 82 S C 0.698 175.338 174.600 0.065 0.000 1.146 82 S CA -0.162 58.237 58.200 0.332 0.000 0.818 82 S CB 1.110 64.443 63.200 0.221 0.000 1.111 82 S HN 0.579 nan 8.310 nan 0.000 0.465 83 V N 2.202 122.003 119.914 -0.190 0.000 2.809 83 V HA 0.086 4.205 4.120 -0.002 0.000 0.256 83 V C 1.144 177.222 176.094 -0.027 0.000 1.080 83 V CA 1.343 63.494 62.300 -0.248 0.000 1.102 83 V CB -0.826 30.749 31.823 -0.413 0.000 0.705 83 V HN 0.732 nan 8.190 nan 0.000 0.475 84 N N 1.412 120.120 118.700 0.014 0.000 2.521 84 N HA 0.061 4.800 4.740 -0.002 0.000 0.236 84 N C 0.699 176.228 175.510 0.032 0.000 1.067 84 N CA -0.207 52.861 53.050 0.029 0.000 0.939 84 N CB 1.140 39.642 38.487 0.024 0.000 1.201 84 N HN 0.183 nan 8.380 nan 0.000 0.511 85 L N 4.797 126.034 121.223 0.024 0.000 2.127 85 L HA -0.098 4.241 4.340 -0.002 0.000 0.211 85 L C 1.680 178.513 176.870 -0.063 0.000 1.089 85 L CA 1.871 56.695 54.840 -0.027 0.000 0.757 85 L CB -0.192 41.848 42.059 -0.032 0.000 0.899 85 L HN 0.470 nan 8.230 nan 0.000 0.434 86 K N -0.614 119.765 120.400 -0.034 0.000 2.097 86 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 86 K C 2.042 178.624 176.600 -0.029 0.000 1.050 86 K CA 1.422 57.688 56.287 -0.036 0.000 0.938 86 K CB -0.172 32.314 32.500 -0.022 0.000 0.718 86 K HN 0.513 nan 8.250 nan 0.000 0.442 87 E N 1.061 121.254 120.200 -0.011 0.000 2.077 87 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 87 E C 1.963 178.564 176.600 0.001 0.000 0.989 87 E CA 1.034 57.435 56.400 0.003 0.000 0.800 87 E CB -0.033 29.683 29.700 0.026 0.000 0.746 87 E HN 0.291 nan 8.360 nan 0.000 0.452 88 A N 0.705 123.518 122.820 -0.013 0.000 1.908 88 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 88 A C 2.419 179.951 177.584 -0.086 0.000 1.181 88 A CA 1.572 53.582 52.037 -0.045 0.000 0.627 88 A CB -0.747 18.176 19.000 -0.130 0.000 0.818 88 A HN 0.232 nan 8.150 nan 0.000 0.445 89 V N 0.094 119.946 119.914 -0.104 0.000 2.261 89 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 89 V C 2.575 178.637 176.094 -0.054 0.000 1.047 89 V CA 2.413 64.657 62.300 -0.095 0.000 1.015 89 V CB -0.774 30.994 31.823 -0.091 0.000 0.642 89 V HN 0.816 nan 8.190 nan 0.000 0.446 90 E N -0.050 120.130 120.200 -0.033 0.000 2.110 90 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 90 E C 2.238 178.846 176.600 0.012 0.000 0.988 90 E CA 1.282 57.674 56.400 -0.013 0.000 0.804 90 E CB -0.135 29.554 29.700 -0.017 0.000 0.745 90 E HN 0.575 nan 8.360 nan 0.000 0.458 91 L N 0.199 121.433 121.223 0.019 0.000 2.046 91 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 91 L C 2.654 179.500 176.870 -0.040 0.000 1.077 91 L CA 1.239 56.115 54.840 0.060 0.000 0.747 91 L CB -0.624 41.507 42.059 0.120 0.000 0.896 91 L HN 0.317 nan 8.230 nan 0.000 0.432 92 G N -0.101 108.650 108.800 -0.081 0.000 2.418 92 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 92 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 92 G C 1.675 176.511 174.900 -0.108 0.000 1.158 92 G CA 0.576 45.593 45.100 -0.138 0.000 0.771 92 G HN 0.306 nan 8.290 nan 0.000 0.545 93 K N -0.822 119.551 120.400 -0.045 0.000 2.057 93 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 93 K C 2.215 178.825 176.600 0.017 0.000 1.049 93 K CA 1.193 57.470 56.287 -0.016 0.000 0.931 93 K CB -0.344 32.162 32.500 0.010 0.000 0.714 93 K HN 0.353 nan 8.250 nan 0.000 0.440 94 Y N 1.601 121.843 120.300 -0.096 0.000 2.145 94 Y HA -0.233 4.317 4.550 -0.001 0.000 0.286 94 Y C 2.250 178.073 175.900 -0.129 0.000 1.145 94 Y CA 1.310 59.365 58.100 -0.076 0.000 1.148 94 Y CB -0.500 37.940 38.460 -0.033 0.000 0.981 94 Y HN 0.046 nan 8.280 nan 0.000 0.507 95 A N -1.081 121.552 122.820 -0.312 0.000 1.930 95 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 95 A C 2.240 179.687 177.584 -0.228 0.000 1.175 95 A CA 2.123 53.831 52.037 -0.548 0.000 0.627 95 A CB -1.268 17.059 19.000 -1.122 0.000 0.815 95 A HN 0.489 nan 8.150 nan 0.000 0.443 96 T N 0.145 114.597 114.554 -0.170 0.000 2.720 96 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 96 T C 1.728 176.383 174.700 -0.075 0.000 1.037 96 T CA 1.796 63.845 62.100 -0.085 0.000 1.144 96 T CB -0.275 68.552 68.868 -0.068 0.000 0.864 96 T HN 0.676 nan 8.240 nan 0.000 0.444 97 E N 0.740 120.881 120.200 -0.098 0.000 2.110 97 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 97 E C 2.027 178.551 176.600 -0.127 0.000 0.988 97 E CA 0.769 57.115 56.400 -0.091 0.000 0.804 97 E CB -0.283 29.380 29.700 -0.062 0.000 0.745 97 E HN 0.426 nan 8.360 nan 0.000 0.458 98 L N -0.746 120.356 121.223 -0.203 0.000 2.465 98 L HA 0.011 4.351 4.340 -0.002 0.000 0.224 98 L C 1.517 178.338 176.870 -0.082 0.000 1.145 98 L CA 0.678 55.423 54.840 -0.159 0.000 0.834 98 L CB -0.150 41.815 42.059 -0.156 0.000 0.944 98 L HN 0.391 nan 8.230 nan 0.000 0.451 99 G N -2.074 106.697 108.800 -0.049 0.000 2.163 99 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.213 99 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.213 99 G C 0.020 174.870 174.900 -0.084 0.000 0.991 99 G CA -0.646 44.412 45.100 -0.070 0.000 0.653 99 G HN 0.146 nan 8.290 nan 0.000 0.518 100 Y N 1.855 122.074 120.300 -0.136 0.000 2.702 100 Y HA 0.131 4.680 4.550 -0.002 0.000 0.336 100 Y C 1.866 177.720 175.900 -0.076 0.000 1.235 100 Y CA 0.874 58.905 58.100 -0.115 0.000 1.492 100 Y CB 0.521 38.867 38.460 -0.189 0.000 1.308 100 Y HN 0.176 nan 8.280 nan 0.000 0.589 101 D N 0.835 121.266 120.400 0.053 0.000 2.218 101 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 101 D C 0.250 176.581 176.300 0.052 0.000 0.976 101 D CA 1.175 55.204 54.000 0.048 0.000 0.853 101 D CB 0.197 41.037 40.800 0.068 0.000 0.939 101 D HN 0.344 nan 8.370 nan 0.000 0.481 102 C N -0.269 119.065 119.300 0.056 0.000 3.303 102 C HA 0.435 4.894 4.460 -0.002 0.000 0.340 102 C C -1.338 173.632 174.990 -0.033 0.000 1.274 102 C CA -0.961 58.063 59.018 0.010 0.000 1.234 102 C CB 0.474 28.212 27.740 -0.004 0.000 1.532 102 C HN 0.045 nan 8.230 nan 0.000 0.483 103 L N 2.463 123.655 121.223 -0.052 0.000 2.365 103 L HA 0.847 5.186 4.340 -0.002 0.000 0.267 103 L C 0.210 177.058 176.870 -0.036 0.000 1.033 103 L CA -0.111 54.676 54.840 -0.087 0.000 0.802 103 L CB 1.636 43.649 42.059 -0.076 0.000 1.267 103 L HN 0.728 nan 8.230 nan 0.000 0.457 104 S N -0.043 115.647 115.700 -0.018 0.000 2.550 104 S HA 0.866 5.335 4.470 -0.002 0.000 0.270 104 S C -1.738 172.990 174.600 0.213 0.000 1.145 104 S CA -0.312 57.951 58.200 0.105 0.000 0.852 104 S CB 1.986 65.247 63.200 0.101 0.000 1.119 104 S HN 0.806 nan 8.310 nan 0.000 0.465 105 A N 2.511 125.588 122.820 0.428 0.000 2.456 105 A HA 0.626 4.945 4.320 -0.002 0.000 0.288 105 A C -0.464 177.531 177.584 0.686 0.000 1.042 105 A CA -0.477 51.870 52.037 0.518 0.000 0.738 105 A CB 1.079 20.317 19.000 0.396 0.000 1.266 105 A HN 1.337 nan 8.150 nan 0.000 0.407 106 V N 3.272 123.575 119.914 0.649 0.000 2.901 106 V HA 0.349 4.468 4.120 -0.002 0.000 0.307 106 V C 1.108 177.354 176.094 0.253 0.000 1.084 106 V CA 0.999 63.508 62.300 0.348 0.000 1.184 106 V CB 0.870 32.804 31.823 0.185 0.000 0.941 106 V HN 1.414 nan 8.190 nan 0.000 0.493 107 T N 6.974 121.608 114.554 0.133 0.000 2.933 107 T HA 0.135 4.484 4.350 -0.002 0.000 0.306 107 T C -2.275 172.343 174.700 -0.137 0.000 1.045 107 T CA -0.771 61.319 62.100 -0.016 0.000 1.143 107 T CB 0.400 69.283 68.868 0.025 0.000 1.003 107 T HN 0.782 nan 8.240 nan 0.000 0.540 108 P HA 0.188 nan 4.420 nan 0.000 0.267 108 P C -0.552 176.796 177.300 0.081 0.000 1.205 108 P CA -0.289 62.525 63.100 -0.477 0.000 0.765 108 P CB 0.217 31.169 31.700 -1.247 0.000 0.828 109 F N 1.904 121.920 119.950 0.109 0.000 2.697 109 F HA 0.565 5.091 4.527 -0.002 0.000 0.386 109 F C 1.444 177.337 175.800 0.154 0.000 1.154 109 F CA -1.316 56.736 58.000 0.086 0.000 1.108 109 F CB -0.382 38.570 39.000 -0.080 0.000 1.429 109 F HN 0.447 nan 8.300 nan 0.000 0.509 110 Y N -1.084 119.298 120.300 0.135 0.000 2.799 110 Y HA -0.382 4.167 4.550 -0.002 0.000 0.472 110 Y C -0.237 175.451 175.900 -0.355 0.000 1.164 110 Y CA 1.173 59.179 58.100 -0.157 0.000 2.709 110 Y CB -1.823 36.449 38.460 -0.313 0.000 1.143 110 Y HN 0.556 nan 8.280 nan 0.000 0.607 111 Y N 3.006 123.182 120.300 -0.207 0.000 2.426 111 Y HA 0.258 4.807 4.550 -0.002 0.000 0.344 111 Y C 0.691 176.197 175.900 -0.657 0.000 1.256 111 Y CA 0.177 57.935 58.100 -0.570 0.000 1.451 111 Y CB 0.272 38.164 38.460 -0.947 0.000 1.342 111 Y HN -0.005 nan 8.280 nan 0.000 0.600 112 K N 3.606 123.798 120.400 -0.347 0.000 2.142 112 K HA 0.165 4.484 4.320 -0.002 0.000 0.250 112 K C -1.152 175.313 176.600 -0.225 0.000 1.148 112 K CA -0.206 55.946 56.287 -0.226 0.000 1.040 112 K CB -0.978 31.441 32.500 -0.135 0.000 1.569 112 K HN 0.363 nan 8.250 nan 0.000 0.361 113 F N 0.862 120.813 119.950 0.002 0.000 2.518 113 F HA -0.012 4.514 4.527 -0.001 0.000 0.359 113 F C 1.699 177.485 175.800 -0.024 0.000 1.118 113 F CA -0.034 57.947 58.000 -0.032 0.000 1.287 113 F CB 0.305 39.253 39.000 -0.087 0.000 1.132 113 F HN 0.256 nan 8.300 nan 0.000 0.587 114 S N 3.068 118.874 115.700 0.177 0.000 2.624 114 S HA 0.112 4.581 4.470 -0.002 0.000 0.263 114 S C 0.918 175.583 174.600 0.108 0.000 1.287 114 S CA -0.622 57.652 58.200 0.122 0.000 0.990 114 S CB 0.307 63.557 63.200 0.085 0.000 0.950 114 S HN 0.613 nan 8.310 nan 0.000 0.561 115 F N 2.518 122.488 119.950 0.033 0.000 2.126 115 F HA 0.108 4.634 4.527 -0.002 0.000 0.299 115 F C -1.216 174.600 175.800 0.026 0.000 1.096 115 F CA 0.977 58.985 58.000 0.014 0.000 1.255 115 F CB -1.566 37.428 39.000 -0.010 0.000 0.997 115 F HN 0.444 nan 8.300 nan 0.000 0.479 116 P HA -0.166 nan 4.420 nan 0.000 0.217 116 P C 1.225 178.413 177.300 -0.187 0.000 1.150 116 P CA 1.930 64.909 63.100 -0.202 0.000 0.832 116 P CB -0.100 31.589 31.700 -0.018 0.000 0.787 117 E N -0.625 119.504 120.200 -0.118 0.000 2.077 117 E HA -0.134 4.216 4.350 -0.002 0.000 0.193 117 E C 2.004 178.485 176.600 -0.197 0.000 0.989 117 E CA 0.886 57.236 56.400 -0.083 0.000 0.800 117 E CB -0.547 29.171 29.700 0.030 0.000 0.746 117 E HN 0.242 nan 8.360 nan 0.000 0.452 118 I N 1.065 121.454 120.570 -0.302 0.000 2.226 118 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 118 I C 2.548 178.513 176.117 -0.254 0.000 1.100 118 I CA 1.111 62.195 61.300 -0.359 0.000 1.374 118 I CB -0.120 37.726 38.000 -0.258 0.000 1.057 118 I HN 0.013 nan 8.210 nan 0.000 0.413 119 K N 0.161 120.303 120.400 -0.431 0.000 2.057 119 K HA -0.252 4.067 4.320 -0.002 0.000 0.206 119 K C 2.381 178.960 176.600 -0.034 0.000 1.050 119 K CA 1.305 57.468 56.287 -0.207 0.000 0.935 119 K CB -0.273 31.995 32.500 -0.386 0.000 0.715 119 K HN 0.383 nan 8.250 nan 0.000 0.439 120 H N -0.608 118.381 119.070 -0.135 0.000 2.352 120 H HA -0.218 4.337 4.556 -0.002 0.000 0.299 120 H C 1.972 177.267 175.328 -0.056 0.000 1.097 120 H CA 2.080 58.082 56.048 -0.076 0.000 1.311 120 H CB -0.117 29.593 29.762 -0.086 0.000 1.377 120 H HN 0.380 nan 8.280 nan 0.000 0.504 121 Y N 0.768 120.850 120.300 -0.363 0.000 2.165 121 Y HA -0.302 4.247 4.550 -0.002 0.000 0.286 121 Y C 1.912 177.548 175.900 -0.439 0.000 1.155 121 Y CA 1.856 59.679 58.100 -0.461 0.000 1.164 121 Y CB -0.901 37.240 38.460 -0.531 0.000 0.978 121 Y HN 0.132 nan 8.280 nan 0.000 0.513 122 Y N 0.858 121.159 120.300 0.002 0.000 2.200 122 Y HA -0.198 4.351 4.550 -0.001 0.000 0.290 122 Y C 2.402 178.210 175.900 -0.154 0.000 1.137 122 Y CA 1.776 59.828 58.100 -0.080 0.000 1.163 122 Y CB -0.703 37.780 38.460 0.039 0.000 0.988 122 Y HN 0.172 nan 8.280 nan 0.000 0.518 123 D N -0.966 119.433 120.400 -0.001 0.000 2.149 123 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 123 D C 2.048 178.258 176.300 -0.151 0.000 0.990 123 D CA 1.873 55.842 54.000 -0.051 0.000 0.839 123 D CB -0.461 40.318 40.800 -0.035 0.000 0.948 123 D HN 0.309 nan 8.370 nan 0.000 0.460 124 T N 0.879 115.246 114.554 -0.311 0.000 2.821 124 T HA -0.024 4.325 4.350 -0.002 0.000 0.267 124 T C 2.253 176.812 174.700 -0.234 0.000 1.046 124 T CA 0.431 62.344 62.100 -0.311 0.000 1.139 124 T CB -0.044 68.545 68.868 -0.465 0.000 0.871 124 T HN 0.162 nan 8.240 nan 0.000 0.454 125 I N 0.568 120.973 120.570 -0.276 0.000 2.202 125 I HA -0.115 4.055 4.170 -0.002 0.000 0.242 125 I C 2.281 178.327 176.117 -0.118 0.000 1.091 125 I CA 1.247 62.414 61.300 -0.220 0.000 1.368 125 I CB -0.385 37.448 38.000 -0.278 0.000 1.058 125 I HN 0.195 nan 8.210 nan 0.000 0.410 126 I N 0.846 121.370 120.570 -0.076 0.000 2.127 126 I HA -0.328 3.841 4.170 -0.002 0.000 0.241 126 I C 2.842 178.934 176.117 -0.040 0.000 1.075 126 I CA 1.593 62.874 61.300 -0.032 0.000 1.334 126 I CB -0.497 37.507 38.000 0.006 0.000 1.040 126 I HN 0.204 nan 8.210 nan 0.000 0.405 127 A N 0.232 123.021 122.820 -0.052 0.000 1.877 127 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 127 A C 2.191 179.749 177.584 -0.042 0.000 1.186 127 A CA 1.582 53.595 52.037 -0.040 0.000 0.620 127 A CB -0.462 18.513 19.000 -0.041 0.000 0.822 127 A HN 0.369 nan 8.150 nan 0.000 0.443 128 E N -0.513 119.650 120.200 -0.063 0.000 2.274 128 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 128 E C 2.109 178.680 176.600 -0.049 0.000 0.996 128 E CA 1.666 58.033 56.400 -0.056 0.000 0.840 128 E CB -0.408 29.247 29.700 -0.075 0.000 0.772 128 E HN 0.857 nan 8.360 nan 0.000 0.491 129 T N -4.070 110.452 114.554 -0.053 0.000 3.023 129 T HA 0.285 4.634 4.350 -0.002 0.000 0.249 129 T C 1.618 176.297 174.700 -0.035 0.000 1.050 129 T CA 0.797 62.868 62.100 -0.047 0.000 1.088 129 T CB 0.549 69.380 68.868 -0.062 0.000 0.946 129 T HN 0.186 nan 8.240 nan 0.000 0.480 130 G N 0.846 109.628 108.800 -0.030 0.000 2.176 130 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.253 130 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.253 130 G C 0.192 175.082 174.900 -0.017 0.000 0.979 130 G CA 0.190 45.278 45.100 -0.019 0.000 0.641 130 G HN 0.752 nan 8.290 nan 0.000 0.530 131 S N 0.527 116.214 115.700 -0.023 0.000 2.654 131 S HA 0.614 5.083 4.470 -0.002 0.000 0.283 131 S C 0.415 175.012 174.600 -0.005 0.000 1.180 131 S CA -0.763 57.426 58.200 -0.018 0.000 1.021 131 S CB 0.935 64.114 63.200 -0.035 0.000 1.018 131 S HN 0.396 nan 8.310 nan 0.000 0.532 132 N N 1.091 119.793 118.700 0.004 0.000 2.444 132 N HA 0.347 5.086 4.740 -0.002 0.000 0.255 132 N C -0.492 175.031 175.510 0.022 0.000 1.255 132 N CA -0.061 52.999 53.050 0.017 0.000 0.933 132 N CB 0.289 38.790 38.487 0.023 0.000 1.143 132 N HN 0.452 nan 8.380 nan 0.000 0.453 133 M N 1.239 120.864 119.600 0.042 0.000 2.393 133 M HA 0.510 4.989 4.480 -0.002 0.000 0.299 133 M C -1.663 174.680 176.300 0.073 0.000 1.103 133 M CA -0.304 55.032 55.300 0.060 0.000 0.910 133 M CB 1.314 33.966 32.600 0.086 0.000 1.659 133 M HN 0.394 nan 8.290 nan 0.000 0.445 134 I N 5.816 126.432 120.570 0.075 0.000 2.359 134 I HA 0.355 4.524 4.170 -0.002 0.000 0.284 134 I C -0.234 175.981 176.117 0.164 0.000 1.018 134 I CA -1.267 60.096 61.300 0.104 0.000 1.173 134 I CB 1.263 39.231 38.000 -0.054 0.000 1.326 134 I HN 0.652 nan 8.210 nan 0.000 0.462 135 V N 4.785 124.784 119.914 0.143 0.000 2.673 135 V HA 0.061 4.181 4.120 -0.002 0.000 0.303 135 V C -0.714 175.603 176.094 0.371 0.000 1.046 135 V CA 0.034 62.404 62.300 0.116 0.000 1.126 135 V CB 0.487 32.295 31.823 -0.024 0.000 0.934 135 V HN 0.615 nan 8.190 nan 0.000 0.487 136 Y N 4.755 125.223 120.300 0.280 0.000 2.464 136 Y HA 0.640 5.189 4.550 -0.002 0.000 0.326 136 Y C 0.115 176.142 175.900 0.211 0.000 0.969 136 Y CA -1.434 56.816 58.100 0.250 0.000 1.270 136 Y CB 0.745 39.391 38.460 0.309 0.000 1.103 136 Y HN 0.881 nan 8.280 nan 0.000 0.491 137 S N 7.445 123.319 115.700 0.290 0.000 2.508 137 S HA 0.594 5.063 4.470 -0.002 0.000 0.284 137 S C -0.231 174.300 174.600 -0.115 0.000 1.192 137 S CA -0.668 57.563 58.200 0.051 0.000 1.070 137 S CB 1.333 64.561 63.200 0.048 0.000 1.004 137 S HN 0.721 nan 8.310 nan 0.000 0.493 138 I N 3.651 124.089 120.570 -0.221 0.000 2.806 138 I HA 0.259 4.428 4.170 -0.002 0.000 0.272 138 I C -2.694 173.347 176.117 -0.127 0.000 1.558 138 I CA -1.954 59.222 61.300 -0.206 0.000 0.842 138 I CB 1.691 39.521 38.000 -0.282 0.000 1.567 138 I HN 0.365 nan 8.210 nan 0.000 0.561 139 P HA -0.179 nan 4.420 nan 0.000 0.216 139 P C 1.325 178.652 177.300 0.044 0.000 1.150 139 P CA 1.266 64.361 63.100 -0.008 0.000 0.837 139 P CB 0.039 31.749 31.700 0.017 0.000 0.786 140 F N -0.199 119.739 119.950 -0.020 0.000 2.216 140 F HA -0.111 4.415 4.527 -0.002 0.000 0.300 140 F C 1.693 177.472 175.800 -0.036 0.000 1.085 140 F CA 1.443 59.450 58.000 0.011 0.000 1.326 140 F CB -0.536 38.523 39.000 0.099 0.000 1.027 140 F HN -0.211 nan 8.300 nan 0.000 0.497 141 L N -0.935 120.154 121.223 -0.222 0.000 2.269 141 L HA -0.017 4.322 4.340 -0.002 0.000 0.200 141 L C 2.444 179.107 176.870 -0.344 0.000 1.069 141 L CA 1.261 55.884 54.840 -0.361 0.000 0.804 141 L CB -1.089 40.793 42.059 -0.295 0.000 0.987 141 L HN 0.148 nan 8.230 nan 0.000 0.468 142 T N -3.264 111.122 114.554 -0.282 0.000 3.043 142 T HA 0.103 4.452 4.350 -0.002 0.000 0.263 142 T C 1.629 176.262 174.700 -0.111 0.000 1.094 142 T CA 0.680 62.657 62.100 -0.206 0.000 1.127 142 T CB 0.149 68.935 68.868 -0.137 0.000 0.905 142 T HN 0.464 nan 8.240 nan 0.000 0.490 143 G N 0.813 109.552 108.800 -0.103 0.000 2.189 143 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.267 143 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.267 143 G C 0.130 175.015 174.900 -0.024 0.000 0.975 143 G CA 0.183 45.246 45.100 -0.062 0.000 0.644 143 G HN 0.751 nan 8.290 nan 0.000 0.537 144 V N 1.717 121.623 119.914 -0.013 0.000 2.461 144 V HA 0.428 4.547 4.120 -0.002 0.000 0.275 144 V C 0.070 176.173 176.094 0.016 0.000 1.047 144 V CA -0.727 61.581 62.300 0.014 0.000 0.955 144 V CB 1.464 33.306 31.823 0.031 0.000 0.988 144 V HN 0.342 nan 8.190 nan 0.000 0.471 145 N N 5.603 124.320 118.700 0.027 0.000 2.399 145 N HA 0.546 5.285 4.740 -0.002 0.000 0.280 145 N C -0.913 174.620 175.510 0.038 0.000 1.008 145 N CA -0.405 52.666 53.050 0.036 0.000 0.894 145 N CB 2.135 40.646 38.487 0.040 0.000 1.273 145 N HN 0.560 nan 8.380 nan 0.000 0.486 146 M N 0.956 120.592 119.600 0.061 0.000 2.404 146 M HA 0.425 4.904 4.480 -0.002 0.000 0.338 146 M C 0.935 177.324 176.300 0.148 0.000 1.150 146 M CA -0.770 54.529 55.300 -0.002 0.000 1.016 146 M CB 1.878 34.292 32.600 -0.310 0.000 1.672 146 M HN 0.393 nan 8.290 nan 0.000 0.448 147 G N 1.280 110.105 108.800 0.042 0.000 2.511 147 G HA2 0.426 4.385 3.960 -0.002 0.000 0.316 147 G HA3 0.426 4.385 3.960 -0.002 0.000 0.316 147 G C 0.797 175.792 174.900 0.158 0.000 1.210 147 G CA -0.686 44.463 45.100 0.082 0.000 0.969 147 G HN 0.690 nan 8.290 nan 0.000 0.492 148 I N -0.072 120.566 120.570 0.113 0.000 2.208 148 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 148 I C 2.569 178.754 176.117 0.114 0.000 1.097 148 I CA 1.735 63.123 61.300 0.146 0.000 1.363 148 I CB -0.594 37.430 38.000 0.040 0.000 1.051 148 I HN 0.882 nan 8.210 nan 0.000 0.413 149 E N 0.798 120.996 120.200 -0.004 0.000 2.077 149 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 149 E C 2.103 178.581 176.600 -0.203 0.000 0.989 149 E CA 1.399 57.760 56.400 -0.064 0.000 0.800 149 E CB -0.071 29.575 29.700 -0.090 0.000 0.746 149 E HN 0.535 nan 8.360 nan 0.000 0.452 150 Q N -0.565 118.997 119.800 -0.397 0.000 2.084 150 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 150 Q C 2.005 177.716 176.000 -0.483 0.000 0.978 150 Q CA 1.801 57.133 55.803 -0.785 0.000 0.844 150 Q CB -0.197 27.881 28.738 -1.100 0.000 0.898 150 Q HN 0.326 nan 8.270 nan 0.000 0.426 151 F N -0.008 119.731 119.950 -0.351 0.000 2.171 151 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 151 F C 2.312 177.568 175.800 -0.907 0.000 1.090 151 F CA 1.320 58.925 58.000 -0.657 0.000 1.293 151 F CB -0.763 37.868 39.000 -0.615 0.000 1.013 151 F HN 0.149 nan 8.300 nan 0.000 0.486 152 G N -0.477 108.089 108.800 -0.390 0.000 2.440 152 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 152 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 152 G C 1.657 176.471 174.900 -0.143 0.000 1.154 152 G CA 0.772 45.687 45.100 -0.308 0.000 0.767 152 G HN 0.200 nan 8.290 nan 0.000 0.552 153 E N 0.557 120.718 120.200 -0.065 0.000 2.047 153 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 153 E C 2.749 179.414 176.600 0.108 0.000 0.987 153 E CA 0.411 56.864 56.400 0.089 0.000 0.799 153 E CB -0.480 29.378 29.700 0.264 0.000 0.752 153 E HN 0.461 nan 8.360 nan 0.000 0.449 154 L N 0.076 121.339 121.223 0.066 0.000 2.079 154 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 154 L C 2.339 179.296 176.870 0.145 0.000 1.081 154 L CA 1.037 55.914 54.840 0.063 0.000 0.752 154 L CB -0.580 41.443 42.059 -0.060 0.000 0.896 154 L HN 0.128 nan 8.230 nan 0.000 0.433 155 Y N 0.470 120.697 120.300 -0.121 0.000 2.616 155 Y HA -0.111 4.438 4.550 -0.001 0.000 0.296 155 Y C 2.326 178.206 175.900 -0.033 0.000 1.154 155 Y CA 0.156 58.151 58.100 -0.175 0.000 1.325 155 Y CB -0.843 37.235 38.460 -0.637 0.000 1.007 155 Y HN 0.184 nan 8.280 nan 0.000 0.542 156 K N 0.119 120.604 120.400 0.143 0.000 2.147 156 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 156 K C 0.929 177.604 176.600 0.125 0.000 1.049 156 K CA 0.547 56.909 56.287 0.126 0.000 0.936 156 K CB -0.076 32.486 32.500 0.104 0.000 0.722 156 K HN 0.045 nan 8.250 nan 0.000 0.446 157 N N 1.233 120.010 118.700 0.129 0.000 2.452 157 N HA 0.000 4.740 4.740 -0.002 0.000 0.266 157 N C -2.024 173.554 175.510 0.113 0.000 1.175 157 N CA -1.477 51.636 53.050 0.105 0.000 0.945 157 N CB 1.234 39.780 38.487 0.099 0.000 1.063 157 N HN -0.080 nan 8.380 nan 0.000 0.472 158 P HA -0.006 nan 4.420 nan 0.000 0.233 158 P C 0.296 177.623 177.300 0.044 0.000 1.167 158 P CA 0.948 64.092 63.100 0.072 0.000 0.770 158 P CB 0.376 32.106 31.700 0.050 0.000 0.837 159 K N -0.432 119.997 120.400 0.048 0.000 2.459 159 K HA 0.113 4.432 4.320 -0.002 0.000 0.193 159 K C 0.325 176.953 176.600 0.047 0.000 1.030 159 K CA 0.092 56.401 56.287 0.035 0.000 1.026 159 K CB 0.135 32.653 32.500 0.030 0.000 0.809 159 K HN 0.001 nan 8.250 nan 0.000 0.504 160 V N 3.004 122.961 119.914 0.073 0.000 2.387 160 V HA 0.024 4.143 4.120 -0.002 0.000 0.260 160 V C 1.181 177.305 176.094 0.051 0.000 1.054 160 V CA 0.209 62.563 62.300 0.090 0.000 0.967 160 V CB 0.578 32.498 31.823 0.161 0.000 1.036 160 V HN 0.254 nan 8.190 nan 0.000 0.481 161 L N 4.197 125.455 121.223 0.058 0.000 2.446 161 L HA 0.432 4.771 4.340 -0.002 0.000 0.219 161 L C 1.186 178.086 176.870 0.051 0.000 1.116 161 L CA 0.884 55.739 54.840 0.025 0.000 0.844 161 L CB -0.262 41.867 42.059 0.117 0.000 0.970 161 L HN 0.841 nan 8.230 nan 0.000 0.457 162 G N -0.598 108.299 108.800 0.163 0.000 2.351 162 G HA2 0.251 4.210 3.960 -0.002 0.000 0.279 162 G HA3 0.251 4.210 3.960 -0.002 0.000 0.279 162 G C -2.013 173.169 174.900 0.470 0.000 1.297 162 G CA -0.005 45.246 45.100 0.252 0.000 0.886 162 G HN -0.234 nan 8.290 nan 0.000 0.493 163 V N -0.038 120.174 119.914 0.497 0.000 2.789 163 V HA 0.808 4.927 4.120 -0.002 0.000 0.311 163 V C -0.522 175.887 176.094 0.525 0.000 1.073 163 V CA -0.842 61.752 62.300 0.490 0.000 0.921 163 V CB 1.815 33.907 31.823 0.449 0.000 1.009 163 V HN 0.892 nan 8.190 nan 0.000 0.426 164 K N 5.522 126.162 120.400 0.399 0.000 2.231 164 K HA 0.289 4.608 4.320 -0.002 0.000 0.275 164 K C -1.120 175.667 176.600 0.312 0.000 1.105 164 K CA -0.435 56.005 56.287 0.254 0.000 0.931 164 K CB 0.274 32.729 32.500 -0.075 0.000 1.296 164 K HN 0.645 nan 8.250 nan 0.000 0.446 165 F N 4.350 124.364 119.950 0.105 0.000 2.499 165 F HA 0.145 4.671 4.527 -0.000 0.000 0.353 165 F C -0.221 175.542 175.800 -0.061 0.000 1.196 165 F CA -0.209 57.813 58.000 0.036 0.000 1.244 165 F CB 0.454 39.442 39.000 -0.020 0.000 1.577 165 F HN 0.320 nan 8.300 nan 0.000 0.614 166 T N 4.207 118.630 114.554 -0.219 0.000 3.629 166 T HA 0.654 5.003 4.350 -0.002 0.000 0.317 166 T C 0.055 174.381 174.700 -0.623 0.000 1.690 166 T CA -0.268 61.503 62.100 -0.548 0.000 1.276 166 T CB -0.265 68.370 68.868 -0.389 0.000 1.205 166 T HN 0.527 nan 8.240 nan 0.000 0.824 167 A N 0.362 122.888 122.820 -0.489 0.000 2.572 167 A HA 0.805 5.124 4.320 -0.002 0.000 0.295 167 A C 0.690 178.340 177.584 0.109 0.000 1.072 167 A CA -0.837 51.044 52.037 -0.261 0.000 0.691 167 A CB 1.280 19.750 19.000 -0.883 0.000 1.291 167 A HN 0.463 nan 8.150 nan 0.000 0.404 168 G N 0.000 108.939 108.800 0.232 0.000 3.502 168 G HA2 0.317 4.276 3.960 -0.002 0.000 0.267 168 G HA3 0.317 4.276 3.960 -0.002 0.000 0.267 168 G C -0.309 174.743 174.900 0.254 0.000 1.090 168 G CA 0.224 45.484 45.100 0.267 0.000 0.795 168 G HN 0.623 nan 8.290 nan 0.000 0.535 169 D N 0.463 120.968 120.400 0.175 0.000 2.422 169 D HA 0.193 4.832 4.640 -0.002 0.000 0.227 169 D C 0.527 176.944 176.300 0.194 0.000 1.190 169 D CA -0.849 53.298 54.000 0.245 0.000 0.905 169 D CB 0.258 41.187 40.800 0.214 0.000 1.034 169 D HN 0.069 nan 8.370 nan 0.000 0.507 170 F N 2.441 122.544 119.950 0.255 0.000 2.558 170 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 170 F C 1.621 177.535 175.800 0.189 0.000 1.119 170 F CA 0.252 58.364 58.000 0.187 0.000 1.451 170 F CB -0.280 38.803 39.000 0.138 0.000 1.091 170 F HN 0.454 nan 8.300 nan 0.000 0.563 171 Y N 0.398 120.818 120.300 0.200 0.000 2.184 171 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 171 Y C 2.214 178.155 175.900 0.069 0.000 1.129 171 Y CA 1.067 59.237 58.100 0.117 0.000 1.144 171 Y CB -0.875 37.650 38.460 0.108 0.000 0.995 171 Y HN 0.047 nan 8.280 nan 0.000 0.513 172 L N 0.029 121.219 121.223 -0.055 0.000 2.042 172 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 172 L C 2.262 179.023 176.870 -0.182 0.000 1.076 172 L CA 1.649 56.411 54.840 -0.130 0.000 0.749 172 L CB -1.394 40.740 42.059 0.125 0.000 0.893 172 L HN 0.370 nan 8.230 nan 0.000 0.432 173 L N -0.101 120.984 121.223 -0.229 0.000 1.989 173 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 173 L C 2.606 179.296 176.870 -0.301 0.000 1.071 173 L CA 2.147 56.648 54.840 -0.564 0.000 0.749 173 L CB -1.189 40.480 42.059 -0.649 0.000 0.890 173 L HN 0.525 nan 8.230 nan 0.000 0.431 174 E N -0.252 119.876 120.200 -0.121 0.000 2.058 174 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 174 E C 2.210 178.750 176.600 -0.100 0.000 0.997 174 E CA 1.259 57.629 56.400 -0.049 0.000 0.801 174 E CB -0.088 29.660 29.700 0.079 0.000 0.746 174 E HN 0.449 nan 8.360 nan 0.000 0.450 175 R N 0.261 120.665 120.500 -0.161 0.000 2.105 175 R HA -0.094 4.245 4.340 -0.002 0.000 0.239 175 R C 2.731 178.931 176.300 -0.168 0.000 1.135 175 R CA 0.758 56.746 56.100 -0.186 0.000 0.967 175 R CB -0.876 29.253 30.300 -0.286 0.000 0.861 175 R HN 0.309 nan 8.270 nan 0.000 0.442 176 L N 0.891 122.013 121.223 -0.168 0.000 2.042 176 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 176 L C 2.597 179.445 176.870 -0.036 0.000 1.076 176 L CA 1.440 56.229 54.840 -0.085 0.000 0.749 176 L CB -0.339 41.588 42.059 -0.221 0.000 0.893 176 L HN 0.058 nan 8.230 nan 0.000 0.432 177 K N -0.014 120.329 120.400 -0.095 0.000 2.097 177 K HA -0.181 4.139 4.320 -0.002 0.000 0.205 177 K C 2.068 178.623 176.600 -0.075 0.000 1.050 177 K CA 1.066 57.314 56.287 -0.066 0.000 0.938 177 K CB -0.128 32.322 32.500 -0.082 0.000 0.718 177 K HN 0.066 nan 8.250 nan 0.000 0.442 178 K N 1.283 121.621 120.400 -0.103 0.000 1.985 178 K HA -0.052 4.267 4.320 -0.002 0.000 0.210 178 K C 1.876 178.360 176.600 -0.194 0.000 1.047 178 K CA 1.861 58.081 56.287 -0.112 0.000 0.932 178 K CB -0.578 31.866 32.500 -0.093 0.000 0.716 178 K HN 0.025 nan 8.250 nan 0.000 0.439 179 A N -0.851 121.763 122.820 -0.344 0.000 1.929 179 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 179 A C 0.334 177.399 177.584 -0.865 0.000 1.176 179 A CA 1.085 52.710 52.037 -0.687 0.000 0.628 179 A CB -0.389 17.993 19.000 -1.030 0.000 0.816 179 A HN 0.399 nan 8.150 nan 0.000 0.444 180 Y N -0.735 119.600 120.300 0.057 0.000 2.562 180 Y HA 0.297 4.846 4.550 -0.002 0.000 0.363 180 Y C -1.857 174.123 175.900 0.134 0.000 0.991 180 Y CA -2.679 55.507 58.100 0.143 0.000 1.121 180 Y CB 0.418 38.979 38.460 0.169 0.000 1.159 180 Y HN 0.208 nan 8.280 nan 0.000 0.651 181 P HA -0.153 nan 4.420 nan 0.000 0.219 181 P C 0.531 177.858 177.300 0.046 0.000 1.146 181 P CA 1.439 64.571 63.100 0.053 0.000 0.808 181 P CB 0.566 32.273 31.700 0.011 0.000 0.779 182 N N -1.280 117.466 118.700 0.077 0.000 2.463 182 N HA -0.036 4.703 4.740 -0.002 0.000 0.181 182 N C 0.327 175.734 175.510 -0.171 0.000 1.078 182 N CA 0.443 53.461 53.050 -0.053 0.000 0.902 182 N CB -0.501 37.934 38.487 -0.087 0.000 0.970 182 N HN 0.388 nan 8.380 nan 0.000 0.451 183 H N 0.074 119.101 119.070 -0.072 0.000 2.525 183 H HA 0.308 4.863 4.556 -0.001 0.000 0.339 183 H C 0.399 175.620 175.328 -0.177 0.000 1.109 183 H CA -0.276 55.660 56.048 -0.188 0.000 1.352 183 H CB 1.029 30.575 29.762 -0.360 0.000 1.461 183 H HN -0.091 nan 8.280 nan 0.000 0.533 184 L N 3.491 124.616 121.223 -0.164 0.000 2.439 184 L HA 0.360 4.699 4.340 -0.002 0.000 0.261 184 L C -0.102 176.535 176.870 -0.389 0.000 1.153 184 L CA -0.177 54.417 54.840 -0.411 0.000 0.808 184 L CB 0.599 42.217 42.059 -0.734 0.000 1.126 184 L HN 0.474 nan 8.230 nan 0.000 0.460 185 I N 0.593 120.828 120.570 -0.558 0.000 2.512 185 I HA 0.254 4.423 4.170 -0.002 0.000 0.287 185 I C -1.104 174.759 176.117 -0.424 0.000 1.069 185 I CA -0.383 60.728 61.300 -0.315 0.000 1.056 185 I CB 1.783 39.644 38.000 -0.231 0.000 1.229 185 I HN 0.459 nan 8.210 nan 0.000 0.429 186 W N 5.039 126.323 121.300 -0.026 0.000 2.376 186 W HA 0.600 5.260 4.660 -0.000 0.000 0.312 186 W C 0.250 176.770 176.519 0.001 0.000 1.060 186 W CA -0.841 56.474 57.345 -0.052 0.000 1.221 186 W CB 1.889 31.256 29.460 -0.154 0.000 1.281 186 W HN 0.477 nan 8.180 nan 0.000 0.456 187 A N 1.703 124.640 122.820 0.195 0.000 2.498 187 A HA 0.451 4.770 4.320 -0.002 0.000 0.239 187 A C 1.085 178.764 177.584 0.159 0.000 1.068 187 A CA 0.603 52.760 52.037 0.201 0.000 0.766 187 A CB 0.356 19.490 19.000 0.223 0.000 1.003 187 A HN 0.854 nan 8.150 nan 0.000 0.497 188 G N 0.489 109.340 108.800 0.084 0.000 3.192 188 G HA2 0.391 4.350 3.960 -0.002 0.000 0.239 188 G HA3 0.391 4.350 3.960 -0.002 0.000 0.239 188 G C -0.334 174.478 174.900 -0.147 0.000 1.084 188 G CA -0.050 44.991 45.100 -0.099 0.000 0.784 188 G HN 0.439 nan 8.290 nan 0.000 0.540 189 F N 2.099 122.104 119.950 0.091 0.000 2.332 189 F HA 0.354 4.880 4.527 -0.002 0.000 0.368 189 F C 0.504 176.361 175.800 0.096 0.000 1.110 189 F CA -2.116 55.928 58.000 0.073 0.000 1.087 189 F CB 1.692 40.753 39.000 0.102 0.000 1.235 189 F HN -0.058 nan 8.300 nan 0.000 0.470 190 D N 1.048 121.585 120.400 0.228 0.000 2.182 190 D HA -0.189 4.450 4.640 -0.002 0.000 0.201 190 D C 1.889 178.326 176.300 0.228 0.000 0.986 190 D CA 1.162 55.292 54.000 0.217 0.000 0.847 190 D CB -0.050 40.809 40.800 0.098 0.000 0.942 190 D HN 0.579 nan 8.370 nan 0.000 0.467 191 E N 0.147 120.451 120.200 0.175 0.000 2.482 191 E HA -0.080 4.269 4.350 -0.002 0.000 0.196 191 E C 1.138 177.815 176.600 0.128 0.000 1.047 191 E CA 0.315 56.779 56.400 0.107 0.000 0.869 191 E CB -0.183 29.534 29.700 0.029 0.000 0.836 191 E HN 0.338 nan 8.360 nan 0.000 0.520 192 M N 0.469 120.201 119.600 0.221 0.000 2.685 192 M HA 0.297 4.777 4.480 -0.002 0.000 0.355 192 M C 1.506 177.995 176.300 0.315 0.000 1.197 192 M CA -0.270 55.194 55.300 0.273 0.000 0.947 192 M CB 0.446 33.301 32.600 0.424 0.000 1.346 192 M HN 0.015 nan 8.290 nan 0.000 0.516 193 M N 0.841 120.602 119.600 0.268 0.000 2.065 193 M HA -0.234 4.245 4.480 -0.002 0.000 0.259 193 M C 1.972 178.416 176.300 0.240 0.000 1.069 193 M CA 1.998 57.467 55.300 0.281 0.000 1.110 193 M CB 0.013 32.776 32.600 0.272 0.000 1.328 193 M HN 0.472 nan 8.290 nan 0.000 0.405 194 L N 1.515 122.831 121.223 0.155 0.000 1.956 194 L HA -0.102 4.237 4.340 -0.002 0.000 0.216 194 L C -0.927 175.997 176.870 0.089 0.000 1.073 194 L CA 2.437 57.330 54.840 0.089 0.000 0.762 194 L CB -2.465 39.605 42.059 0.018 0.000 0.889 194 L HN 0.153 nan 8.230 nan 0.000 0.433 195 P HA -0.214 nan 4.420 nan 0.000 0.217 195 P C 1.439 178.897 177.300 0.264 0.000 1.151 195 P CA 2.448 65.563 63.100 0.024 0.000 0.849 195 P CB -0.313 31.222 31.700 -0.275 0.000 0.787 196 A N 0.331 123.409 122.820 0.431 0.000 1.929 196 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 196 A C 2.467 180.185 177.584 0.223 0.000 1.176 196 A CA 1.841 54.117 52.037 0.399 0.000 0.628 196 A CB -1.432 17.774 19.000 0.343 0.000 0.816 196 A HN 0.233 nan 8.150 nan 0.000 0.444 197 A N 0.257 123.204 122.820 0.212 0.000 2.067 197 A HA -0.009 4.311 4.320 -0.002 0.000 0.219 197 A C 2.362 179.963 177.584 0.029 0.000 1.158 197 A CA 1.920 54.036 52.037 0.132 0.000 0.661 197 A CB -0.714 18.357 19.000 0.119 0.000 0.801 197 A HN 0.941 nan 8.150 nan 0.000 0.452 198 S N -0.685 115.043 115.700 0.048 0.000 2.489 198 S HA 0.124 4.593 4.470 -0.002 0.000 0.228 198 S C 1.324 175.936 174.600 0.021 0.000 0.995 198 S CA 0.605 58.810 58.200 0.010 0.000 0.934 198 S CB -0.385 62.820 63.200 0.007 0.000 0.771 198 S HN 0.414 nan 8.310 nan 0.000 0.522 199 L N 1.295 122.552 121.223 0.057 0.000 2.629 199 L HA 0.347 4.686 4.340 -0.002 0.000 0.230 199 L C 1.527 178.393 176.870 -0.006 0.000 1.151 199 L CA 0.280 55.143 54.840 0.038 0.000 0.924 199 L CB -0.357 41.750 42.059 0.080 0.000 1.137 199 L HN 0.598 nan 8.230 nan 0.000 0.457 200 G N 0.615 109.406 108.800 -0.014 0.000 2.137 200 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.237 200 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.237 200 G C 0.361 175.244 174.900 -0.028 0.000 1.002 200 G CA 0.179 45.258 45.100 -0.036 0.000 0.702 200 G HN 0.251 nan 8.290 nan 0.000 0.515 201 V N -2.550 117.374 119.914 0.017 0.000 3.178 201 V HA 0.343 4.462 4.120 -0.002 0.000 0.306 201 V C 1.100 177.227 176.094 0.054 0.000 1.107 201 V CA 0.804 63.105 62.300 0.001 0.000 1.195 201 V CB 0.945 32.789 31.823 0.036 0.000 0.993 201 V HN 0.206 nan 8.190 nan 0.000 0.493 202 D N 2.071 122.393 120.400 -0.130 0.000 2.350 202 D HA 0.362 5.001 4.640 -0.002 0.000 0.213 202 D C 0.721 176.981 176.300 -0.067 0.000 1.031 202 D CA 1.292 55.218 54.000 -0.124 0.000 0.861 202 D CB 1.086 41.646 40.800 -0.399 0.000 0.926 202 D HN 1.014 nan 8.370 nan 0.000 0.520 203 G N 0.072 108.764 108.800 -0.180 0.000 2.321 203 G HA2 0.497 4.456 3.960 -0.002 0.000 0.296 203 G HA3 0.497 4.456 3.960 -0.002 0.000 0.296 203 G C -1.969 172.862 174.900 -0.114 0.000 1.287 203 G CA -0.126 44.789 45.100 -0.308 0.000 0.846 203 G HN 0.199 nan 8.290 nan 0.000 0.508 204 A N -0.755 122.119 122.820 0.090 0.000 2.520 204 A HA 0.798 5.118 4.320 -0.002 0.000 0.298 204 A C -1.270 176.545 177.584 0.385 0.000 1.051 204 A CA -0.491 51.701 52.037 0.260 0.000 0.690 204 A CB 1.303 20.468 19.000 0.274 0.000 1.281 204 A HN 0.974 nan 8.150 nan 0.000 0.402 205 I N 2.015 122.677 120.570 0.153 0.000 2.382 205 I HA 0.583 4.752 4.170 -0.002 0.000 0.285 205 I C 0.534 176.485 176.117 -0.276 0.000 1.007 205 I CA -0.157 61.101 61.300 -0.069 0.000 1.142 205 I CB 1.994 39.699 38.000 -0.492 0.000 1.289 205 I HN 0.778 nan 8.210 nan 0.000 0.453 206 G N 2.293 110.749 108.800 -0.573 0.000 2.612 206 G HA2 0.374 4.333 3.960 -0.002 0.000 0.298 206 G HA3 0.374 4.333 3.960 -0.002 0.000 0.298 206 G C 0.406 174.893 174.900 -0.687 0.000 1.336 206 G CA -0.235 44.237 45.100 -1.046 0.000 0.953 206 G HN 0.556 nan 8.290 nan 0.000 0.482 207 S N -0.729 114.719 115.700 -0.420 0.000 2.436 207 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 207 S C 2.064 176.567 174.600 -0.161 0.000 1.014 207 S CA 1.867 59.935 58.200 -0.219 0.000 0.950 207 S CB -0.354 62.739 63.200 -0.180 0.000 0.784 207 S HN 0.984 nan 8.310 nan 0.000 0.504 208 T N -1.628 112.811 114.554 -0.191 0.000 3.113 208 T HA 0.224 4.573 4.350 -0.002 0.000 0.256 208 T C 1.060 175.881 174.700 0.203 0.000 1.131 208 T CA -0.077 62.027 62.100 0.007 0.000 1.074 208 T CB -0.649 68.247 68.868 0.046 0.000 0.944 208 T HN 0.269 nan 8.240 nan 0.000 0.516 209 F N 2.535 122.511 119.950 0.043 0.000 2.502 209 F HA 0.224 4.750 4.527 -0.002 0.000 0.298 209 F C 2.113 177.950 175.800 0.061 0.000 1.111 209 F CA -0.893 57.134 58.000 0.046 0.000 1.445 209 F CB -1.241 37.783 39.000 0.040 0.000 1.081 209 F HN 0.275 nan 8.300 nan 0.000 0.558 210 N N 0.634 119.472 118.700 0.231 0.000 2.205 210 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 210 N C 1.841 177.490 175.510 0.232 0.000 1.015 210 N CA 2.073 55.239 53.050 0.194 0.000 0.862 210 N CB 0.125 38.684 38.487 0.121 0.000 0.986 210 N HN 0.374 nan 8.380 nan 0.000 0.429 211 V N -3.643 116.388 119.914 0.195 0.000 3.539 211 V HA 0.295 4.415 4.120 -0.002 0.000 0.262 211 V C 0.886 177.088 176.094 0.179 0.000 1.381 211 V CA 0.217 62.635 62.300 0.196 0.000 1.060 211 V CB 0.105 32.003 31.823 0.125 0.000 0.842 211 V HN -0.028 nan 8.190 nan 0.000 0.445 212 N N 1.401 120.207 118.700 0.177 0.000 2.328 212 N HA 0.304 5.043 4.740 -0.002 0.000 0.247 212 N C 1.596 177.166 175.510 0.101 0.000 1.165 212 N CA 0.667 53.802 53.050 0.142 0.000 0.873 212 N CB 0.559 39.134 38.487 0.147 0.000 1.125 212 N HN 0.407 nan 8.380 nan 0.000 0.513 213 G N -0.439 108.407 108.800 0.077 0.000 2.469 213 G HA2 -0.237 3.723 3.960 -0.002 0.000 0.220 213 G HA3 -0.237 3.723 3.960 -0.002 0.000 0.220 213 G C 1.384 176.229 174.900 -0.092 0.000 1.136 213 G CA 1.198 46.275 45.100 -0.039 0.000 0.759 213 G HN 0.239 nan 8.290 nan 0.000 0.562 214 V N 0.616 120.509 119.914 -0.034 0.000 2.261 214 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 214 V C 2.941 179.018 176.094 -0.028 0.000 1.047 214 V CA 2.134 64.416 62.300 -0.030 0.000 1.015 214 V CB -0.504 31.316 31.823 -0.005 0.000 0.642 214 V HN 0.331 nan 8.190 nan 0.000 0.446 215 R N 0.143 120.638 120.500 -0.008 0.000 2.073 215 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 215 R C 2.502 178.781 176.300 -0.035 0.000 1.134 215 R CA 1.489 57.588 56.100 -0.001 0.000 0.952 215 R CB -0.774 29.541 30.300 0.026 0.000 0.850 215 R HN 0.524 nan 8.270 nan 0.000 0.433 216 A N 1.627 124.388 122.820 -0.099 0.000 1.892 216 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 216 A C 2.195 179.662 177.584 -0.194 0.000 1.188 216 A CA 1.837 53.733 52.037 -0.235 0.000 0.631 216 A CB -0.618 17.920 19.000 -0.770 0.000 0.822 216 A HN 0.311 nan 8.150 nan 0.000 0.447 217 R N -0.481 119.913 120.500 -0.178 0.000 2.081 217 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 217 R C 2.350 178.671 176.300 0.034 0.000 1.131 217 R CA 1.860 57.925 56.100 -0.059 0.000 0.960 217 R CB -0.377 29.881 30.300 -0.069 0.000 0.856 217 R HN 0.711 nan 8.270 nan 0.000 0.436 218 Q N 0.318 120.119 119.800 0.002 0.000 2.061 218 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 218 Q C 2.253 178.270 176.000 0.027 0.000 0.984 218 Q CA 2.122 57.933 55.803 0.013 0.000 0.846 218 Q CB -0.224 28.517 28.738 0.005 0.000 0.902 218 Q HN 0.429 nan 8.270 nan 0.000 0.421 219 I N -0.056 120.537 120.570 0.037 0.000 2.127 219 I HA -0.301 3.868 4.170 -0.002 0.000 0.241 219 I C 2.178 178.346 176.117 0.084 0.000 1.075 219 I CA 1.198 62.529 61.300 0.052 0.000 1.334 219 I CB -0.320 37.721 38.000 0.069 0.000 1.040 219 I HN 0.166 nan 8.210 nan 0.000 0.405 220 F N 1.772 121.702 119.950 -0.033 0.000 2.069 220 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 220 F C 2.515 178.303 175.800 -0.020 0.000 1.113 220 F CA 2.026 60.013 58.000 -0.021 0.000 1.214 220 F CB -0.350 38.630 39.000 -0.033 0.000 0.978 220 F HN 0.048 nan 8.300 nan 0.000 0.474 221 E N -0.100 120.098 120.200 -0.004 0.000 2.107 221 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 221 E C 2.330 178.864 176.600 -0.111 0.000 0.982 221 E CA 1.186 57.528 56.400 -0.098 0.000 0.809 221 E CB -0.224 29.475 29.700 -0.001 0.000 0.756 221 E HN 0.427 nan 8.360 nan 0.000 0.459 222 L N 0.496 121.681 121.223 -0.065 0.000 2.056 222 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 222 L C 2.537 179.356 176.870 -0.086 0.000 1.078 222 L CA 1.162 55.966 54.840 -0.060 0.000 0.749 222 L CB -0.534 41.504 42.059 -0.034 0.000 0.901 222 L HN 0.146 nan 8.230 nan 0.000 0.433 223 T N -0.522 113.971 114.554 -0.102 0.000 2.652 223 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 223 T C 1.893 176.497 174.700 -0.160 0.000 1.039 223 T CA 1.110 63.143 62.100 -0.112 0.000 1.153 223 T CB -0.113 68.694 68.868 -0.101 0.000 0.863 223 T HN 0.109 nan 8.240 nan 0.000 0.428 224 K N 1.843 122.082 120.400 -0.268 0.000 2.152 224 K HA 0.096 4.415 4.320 -0.002 0.000 0.206 224 K C 2.176 178.680 176.600 -0.161 0.000 1.048 224 K CA 1.131 57.255 56.287 -0.270 0.000 0.933 224 K CB -0.872 31.395 32.500 -0.389 0.000 0.721 224 K HN 0.427 nan 8.250 nan 0.000 0.447 225 A N -0.101 122.642 122.820 -0.128 0.000 2.238 225 A HA 0.287 4.606 4.320 -0.002 0.000 0.208 225 A C 1.437 178.980 177.584 -0.068 0.000 1.177 225 A CA 1.025 53.011 52.037 -0.085 0.000 0.804 225 A CB -0.398 18.560 19.000 -0.070 0.000 0.823 225 A HN 0.368 nan 8.150 nan 0.000 0.482 226 G N -0.554 108.204 108.800 -0.070 0.000 2.159 226 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.256 226 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.256 226 G C 0.365 175.238 174.900 -0.045 0.000 0.977 226 G CA 0.564 45.632 45.100 -0.054 0.000 0.652 226 G HN 0.538 nan 8.290 nan 0.000 0.531 227 K N 0.916 121.287 120.400 -0.048 0.000 2.751 227 K HA 0.496 4.815 4.320 -0.002 0.000 0.252 227 K C 1.990 178.566 176.600 -0.039 0.000 1.277 227 K CA -0.488 55.776 56.287 -0.038 0.000 1.226 227 K CB -0.122 32.357 32.500 -0.035 0.000 1.658 227 K HN 0.362 nan 8.250 nan 0.000 0.303 228 L N 0.494 121.693 121.223 -0.040 0.000 2.012 228 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 228 L C 2.000 178.845 176.870 -0.042 0.000 1.073 228 L CA 1.642 56.457 54.840 -0.042 0.000 0.748 228 L CB -0.398 41.637 42.059 -0.040 0.000 0.891 228 L HN 0.426 nan 8.230 nan 0.000 0.431 229 K N -0.101 120.280 120.400 -0.031 0.000 2.063 229 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 229 K C 2.059 178.643 176.600 -0.027 0.000 1.048 229 K CA 1.562 57.834 56.287 -0.025 0.000 0.928 229 K CB -0.124 32.369 32.500 -0.011 0.000 0.713 229 K HN 0.316 nan 8.250 nan 0.000 0.442 230 E N 0.460 120.646 120.200 -0.023 0.000 2.106 230 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 230 E C 1.936 178.518 176.600 -0.029 0.000 0.984 230 E CA 0.806 57.195 56.400 -0.018 0.000 0.806 230 E CB 0.026 29.719 29.700 -0.012 0.000 0.750 230 E HN 0.321 nan 8.360 nan 0.000 0.458 231 A N 1.043 123.840 122.820 -0.039 0.000 1.902 231 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 231 A C 2.114 179.650 177.584 -0.080 0.000 1.181 231 A CA 1.174 53.185 52.037 -0.044 0.000 0.623 231 A CB -0.660 18.315 19.000 -0.041 0.000 0.818 231 A HN 0.363 nan 8.150 nan 0.000 0.443 232 L N -0.011 121.139 121.223 -0.122 0.000 2.079 232 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 232 L C 2.256 178.908 176.870 -0.363 0.000 1.081 232 L CA 2.212 56.896 54.840 -0.260 0.000 0.752 232 L CB -0.552 41.367 42.059 -0.234 0.000 0.896 232 L HN 0.394 nan 8.230 nan 0.000 0.433 233 E N -0.092 120.023 120.200 -0.142 0.000 2.031 233 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 233 E C 2.327 178.937 176.600 0.016 0.000 0.994 233 E CA 1.903 58.297 56.400 -0.010 0.000 0.800 233 E CB -0.362 29.362 29.700 0.041 0.000 0.752 233 E HN 0.592 nan 8.360 nan 0.000 0.447 234 I N 0.902 121.469 120.570 -0.006 0.000 2.252 234 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 234 I C 2.697 178.815 176.117 0.001 0.000 1.102 234 I CA 1.082 62.390 61.300 0.013 0.000 1.385 234 I CB -0.364 37.642 38.000 0.011 0.000 1.064 234 I HN 0.087 nan 8.210 nan 0.000 0.414 235 Q N 0.636 120.409 119.800 -0.045 0.000 2.124 235 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 235 Q C 2.214 178.210 176.000 -0.006 0.000 0.977 235 Q CA 1.708 57.489 55.803 -0.037 0.000 0.850 235 Q CB -0.157 28.535 28.738 -0.076 0.000 0.901 235 Q HN 0.470 nan 8.270 nan 0.000 0.429 236 H N -0.999 118.071 119.070 0.000 0.000 2.290 236 H HA -0.098 4.457 4.556 -0.001 0.000 0.298 236 H C 2.059 177.372 175.328 -0.026 0.000 1.087 236 H CA 1.849 57.893 56.048 -0.007 0.000 1.291 236 H CB -0.549 29.218 29.762 0.008 0.000 1.369 236 H HN 0.169 nan 8.280 nan 0.000 0.492 237 V N 0.418 120.409 119.914 0.128 0.000 2.343 237 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 237 V C 2.464 178.483 176.094 -0.125 0.000 1.051 237 V CA 2.084 64.408 62.300 0.040 0.000 1.036 237 V CB -0.843 31.048 31.823 0.113 0.000 0.654 237 V HN 0.452 nan 8.190 nan 0.000 0.451 238 T N 0.599 115.120 114.554 -0.055 0.000 2.720 238 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 238 T C 1.792 176.419 174.700 -0.122 0.000 1.037 238 T CA 1.931 63.984 62.100 -0.079 0.000 1.144 238 T CB -0.401 68.472 68.868 0.010 0.000 0.864 238 T HN 0.432 nan 8.240 nan 0.000 0.444 239 N N 1.010 119.674 118.700 -0.061 0.000 2.331 239 N HA -0.044 4.695 4.740 -0.002 0.000 0.180 239 N C 1.453 176.898 175.510 -0.108 0.000 1.019 239 N CA 0.700 53.722 53.050 -0.046 0.000 0.881 239 N CB -0.278 38.225 38.487 0.027 0.000 0.972 239 N HN 0.348 nan 8.380 nan 0.000 0.435 240 D N 0.036 120.323 120.400 -0.187 0.000 2.149 240 D HA -0.076 4.563 4.640 -0.002 0.000 0.201 240 D C 1.949 177.965 176.300 -0.473 0.000 0.972 240 D CA 0.355 54.213 54.000 -0.237 0.000 0.835 240 D CB -0.194 40.504 40.800 -0.170 0.000 0.966 240 D HN 0.166 nan 8.370 nan 0.000 0.476 241 L N 0.705 121.447 121.223 -0.802 0.000 2.056 241 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 241 L C 2.038 178.783 176.870 -0.210 0.000 1.078 241 L CA 1.300 55.743 54.840 -0.662 0.000 0.749 241 L CB -0.533 41.176 42.059 -0.584 0.000 0.901 241 L HN -0.049 nan 8.230 nan 0.000 0.433 242 I N -0.157 120.320 120.570 -0.156 0.000 2.127 242 I HA -0.326 3.843 4.170 -0.002 0.000 0.241 242 I C 2.607 178.698 176.117 -0.043 0.000 1.075 242 I CA 1.900 63.162 61.300 -0.062 0.000 1.334 242 I CB -0.480 37.500 38.000 -0.033 0.000 1.040 242 I HN 0.476 nan 8.210 nan 0.000 0.405 243 E N 1.059 121.229 120.200 -0.051 0.000 2.070 243 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 243 E C 2.241 178.842 176.600 0.003 0.000 1.004 243 E CA 1.649 58.035 56.400 -0.023 0.000 0.805 243 E CB -0.293 29.395 29.700 -0.020 0.000 0.744 243 E HN 0.539 nan 8.360 nan 0.000 0.451 244 G N 1.108 109.918 108.800 0.016 0.000 2.418 244 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 244 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 244 G C 1.613 176.543 174.900 0.049 0.000 1.158 244 G CA 0.910 46.046 45.100 0.061 0.000 0.771 244 G HN 0.269 nan 8.290 nan 0.000 0.545 245 I N 0.244 120.834 120.570 0.032 0.000 2.226 245 I HA -0.140 4.030 4.170 -0.002 0.000 0.245 245 I C 2.707 178.841 176.117 0.028 0.000 1.100 245 I CA 0.719 62.037 61.300 0.030 0.000 1.374 245 I CB -0.147 37.861 38.000 0.012 0.000 1.057 245 I HN 0.145 nan 8.210 nan 0.000 0.413 246 L N 0.246 121.480 121.223 0.018 0.000 2.027 246 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 246 L C 2.825 179.718 176.870 0.038 0.000 1.074 246 L CA 1.307 56.163 54.840 0.025 0.000 0.745 246 L CB -0.735 41.328 42.059 0.007 0.000 0.898 246 L HN 0.211 nan 8.230 nan 0.000 0.433 247 A N -0.278 122.562 122.820 0.034 0.000 1.933 247 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 247 A C 2.098 179.711 177.584 0.047 0.000 1.175 247 A CA 2.003 54.063 52.037 0.038 0.000 0.628 247 A CB -0.739 18.282 19.000 0.035 0.000 0.814 247 A HN 0.530 nan 8.150 nan 0.000 0.444 248 N N -0.584 118.147 118.700 0.051 0.000 2.463 248 N HA 0.158 4.897 4.740 -0.002 0.000 0.181 248 N C 0.315 175.865 175.510 0.066 0.000 1.078 248 N CA 0.752 53.836 53.050 0.056 0.000 0.902 248 N CB 0.151 38.671 38.487 0.056 0.000 0.970 248 N HN 0.559 nan 8.380 nan 0.000 0.451 249 G N 1.561 110.406 108.800 0.075 0.000 3.224 249 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.684 249 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.684 249 G C 0.261 175.229 174.900 0.113 0.000 1.180 249 G CA -0.219 44.944 45.100 0.106 0.000 1.099 249 G HN 0.184 nan 8.290 nan 0.000 0.476 250 L N 2.854 124.142 121.223 0.109 0.000 1.963 250 L HA -0.104 4.235 4.340 -0.002 0.000 0.220 250 L C 2.699 179.562 176.870 -0.011 0.000 1.076 250 L CA 2.924 57.772 54.840 0.014 0.000 0.772 250 L CB -0.682 41.329 42.059 -0.080 0.000 0.892 250 L HN 0.728 nan 8.230 nan 0.000 0.435 251 Y N -0.791 119.553 120.300 0.074 0.000 2.163 251 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 251 Y C 2.406 178.348 175.900 0.070 0.000 1.136 251 Y CA 1.513 59.660 58.100 0.080 0.000 1.147 251 Y CB -0.815 37.702 38.460 0.096 0.000 0.987 251 Y HN 0.133 nan 8.280 nan 0.000 0.509 252 L N -0.866 120.496 121.223 0.231 0.000 2.046 252 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 252 L C 2.297 179.219 176.870 0.086 0.000 1.077 252 L CA 1.796 56.718 54.840 0.137 0.000 0.747 252 L CB -0.892 41.235 42.059 0.113 0.000 0.896 252 L HN 0.242 nan 8.230 nan 0.000 0.432 253 T N 0.060 114.660 114.554 0.077 0.000 2.777 253 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 253 T C 1.903 176.628 174.700 0.040 0.000 1.040 253 T CA 1.244 63.376 62.100 0.053 0.000 1.141 253 T CB -0.182 68.718 68.868 0.053 0.000 0.868 253 T HN 0.199 nan 8.240 nan 0.000 0.444 254 I N 0.693 121.283 120.570 0.032 0.000 2.226 254 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 254 I C 2.552 178.682 176.117 0.022 0.000 1.100 254 I CA 1.300 62.612 61.300 0.021 0.000 1.374 254 I CB -0.302 37.697 38.000 -0.002 0.000 1.057 254 I HN 0.188 nan 8.210 nan 0.000 0.413 255 K N 0.456 120.881 120.400 0.041 0.000 2.057 255 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 255 K C 2.074 178.670 176.600 -0.006 0.000 1.049 255 K CA 1.083 57.385 56.287 0.025 0.000 0.931 255 K CB -0.060 32.473 32.500 0.055 0.000 0.714 255 K HN 0.221 nan 8.250 nan 0.000 0.440 256 E N 1.051 121.251 120.200 0.001 0.000 2.110 256 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 256 E C 2.105 178.698 176.600 -0.012 0.000 0.988 256 E CA 0.879 57.273 56.400 -0.011 0.000 0.804 256 E CB -0.179 29.523 29.700 0.003 0.000 0.745 256 E HN 0.313 nan 8.360 nan 0.000 0.458 257 L N 0.332 121.555 121.223 0.000 0.000 2.046 257 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 257 L C 2.609 179.453 176.870 -0.043 0.000 1.077 257 L CA 0.839 55.680 54.840 0.001 0.000 0.747 257 L CB -0.453 41.623 42.059 0.028 0.000 0.896 257 L HN 0.115 nan 8.230 nan 0.000 0.432 258 L N -0.332 120.846 121.223 -0.074 0.000 2.046 258 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 258 L C 2.630 179.423 176.870 -0.129 0.000 1.077 258 L CA 1.407 56.151 54.840 -0.160 0.000 0.747 258 L CB -0.397 41.580 42.059 -0.137 0.000 0.896 258 L HN 0.204 nan 8.230 nan 0.000 0.432 259 K N 0.097 120.450 120.400 -0.078 0.000 2.103 259 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 259 K C 1.924 178.494 176.600 -0.050 0.000 1.048 259 K CA 1.161 57.410 56.287 -0.063 0.000 0.930 259 K CB -0.231 32.236 32.500 -0.055 0.000 0.716 259 K HN 0.261 nan 8.250 nan 0.000 0.444 260 L N 1.055 122.253 121.223 -0.041 0.000 2.549 260 L HA -0.102 4.237 4.340 -0.002 0.000 0.229 260 L C 1.466 178.321 176.870 -0.025 0.000 1.158 260 L CA 0.629 55.455 54.840 -0.024 0.000 0.842 260 L CB -0.085 41.969 42.059 -0.009 0.000 0.952 260 L HN 0.119 nan 8.230 nan 0.000 0.452 261 E N -0.029 120.137 120.200 -0.057 0.000 2.476 261 E HA 0.129 4.478 4.350 -0.002 0.000 0.196 261 E C 1.419 177.997 176.600 -0.038 0.000 1.029 261 E CA 0.616 56.987 56.400 -0.049 0.000 0.896 261 E CB 0.690 30.306 29.700 -0.139 0.000 1.012 261 E HN 0.380 nan 8.360 nan 0.000 0.475 262 G N 1.117 109.893 108.800 -0.039 0.000 2.143 262 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.248 262 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.248 262 G C 0.320 175.199 174.900 -0.036 0.000 0.991 262 G CA 0.379 45.464 45.100 -0.025 0.000 0.689 262 G HN 0.172 nan 8.290 nan 0.000 0.522 263 V N 0.965 120.835 119.914 -0.073 0.000 2.407 263 V HA 0.399 4.518 4.120 -0.002 0.000 0.278 263 V C 0.520 176.580 176.094 -0.056 0.000 1.037 263 V CA -0.109 62.149 62.300 -0.070 0.000 0.900 263 V CB 1.731 33.475 31.823 -0.132 0.000 0.983 263 V HN 0.345 nan 8.190 nan 0.000 0.459 264 D N 4.573 124.952 120.400 -0.036 0.000 2.600 264 D HA 0.242 4.881 4.640 -0.002 0.000 0.226 264 D C 1.086 177.366 176.300 -0.033 0.000 1.119 264 D CA 0.266 54.247 54.000 -0.031 0.000 1.051 264 D CB 0.719 41.511 40.800 -0.013 0.000 1.106 264 D HN 0.618 nan 8.370 nan 0.000 0.491 265 A N 2.468 125.262 122.820 -0.044 0.000 2.209 265 A HA 0.403 4.722 4.320 -0.002 0.000 0.212 265 A C 1.643 179.220 177.584 -0.011 0.000 1.158 265 A CA 0.654 52.672 52.037 -0.033 0.000 0.742 265 A CB -0.731 18.249 19.000 -0.032 0.000 0.790 265 A HN 0.751 nan 8.150 nan 0.000 0.472 266 G N -1.187 107.595 108.800 -0.030 0.000 2.574 266 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.282 266 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.282 266 G C -0.011 174.857 174.900 -0.054 0.000 1.257 266 G CA 0.636 45.725 45.100 -0.017 0.000 0.956 266 G HN 0.535 nan 8.290 nan 0.000 0.560 267 Y N -0.925 119.455 120.300 0.134 0.000 2.496 267 Y HA 0.603 5.152 4.550 -0.002 0.000 0.325 267 Y C 1.439 177.473 175.900 0.223 0.000 1.271 267 Y CA -0.606 57.581 58.100 0.145 0.000 1.368 267 Y CB 0.651 39.181 38.460 0.117 0.000 1.415 267 Y HN 0.718 nan 8.280 nan 0.000 0.527 268 C N 0.918 120.413 119.300 0.325 0.000 2.362 268 C HA 0.551 5.010 4.460 -0.002 0.000 0.363 268 C C 0.251 175.241 174.990 -0.001 0.000 1.220 268 C CA -0.697 58.442 59.018 0.201 0.000 2.379 268 C CB 0.766 28.564 27.740 0.097 0.000 2.351 268 C HN 0.717 nan 8.230 nan 0.000 0.582 269 R N 1.442 121.746 120.500 -0.327 0.000 2.254 269 R HA 0.249 4.588 4.340 -0.002 0.000 0.318 269 R C -0.286 175.835 176.300 -0.299 0.000 1.031 269 R CA 0.291 56.061 56.100 -0.549 0.000 0.905 269 R CB 0.115 29.747 30.300 -1.113 0.000 1.050 269 R HN 0.720 nan 8.270 nan 0.000 0.456 270 E N 5.959 126.032 120.200 -0.212 0.000 2.415 270 E HA 0.010 4.359 4.350 -0.002 0.000 0.263 270 E C -1.684 174.832 176.600 -0.139 0.000 0.995 270 E CA -1.119 55.195 56.400 -0.143 0.000 0.915 270 E CB 0.908 30.544 29.700 -0.107 0.000 0.951 270 E HN 0.564 nan 8.360 nan 0.000 0.449 271 P HA 0.107 nan 4.420 nan 0.000 0.291 271 P C -0.063 177.193 177.300 -0.074 0.000 1.341 271 P CA 0.124 63.178 63.100 -0.077 0.000 0.999 271 P CB 0.580 32.245 31.700 -0.059 0.000 1.501 272 M N 0.379 119.916 119.600 -0.105 0.000 2.233 272 M HA 0.142 4.621 4.480 -0.002 0.000 0.350 272 M C 0.228 176.495 176.300 -0.054 0.000 1.176 272 M CA 0.529 55.769 55.300 -0.099 0.000 1.150 272 M CB 0.423 32.920 32.600 -0.172 0.000 1.530 272 M HN -0.229 nan 8.290 nan 0.000 0.459 273 T N 2.167 116.711 114.554 -0.017 0.000 2.778 273 T HA -0.001 4.348 4.350 -0.002 0.000 0.282 273 T C 1.334 176.059 174.700 0.041 0.000 0.983 273 T CA 0.025 62.134 62.100 0.015 0.000 1.193 273 T CB 0.179 69.068 68.868 0.035 0.000 0.938 273 T HN 0.854 nan 8.240 nan 0.000 0.523 274 S N 3.080 118.812 115.700 0.054 0.000 2.436 274 S HA 0.049 4.518 4.470 -0.002 0.000 0.228 274 S C 0.580 175.325 174.600 0.242 0.000 1.014 274 S CA 0.368 58.646 58.200 0.129 0.000 0.950 274 S CB 0.102 63.356 63.200 0.091 0.000 0.784 274 S HN 0.615 nan 8.310 nan 0.000 0.504 275 K N 1.164 121.679 120.400 0.191 0.000 2.259 275 K HA 0.715 5.034 4.320 -0.002 0.000 0.252 275 K C -0.839 175.816 176.600 0.092 0.000 0.936 275 K CA -0.622 55.772 56.287 0.178 0.000 0.810 275 K CB 2.004 34.627 32.500 0.205 0.000 1.143 275 K HN 0.215 nan 8.250 nan 0.000 0.427 276 A N 1.722 124.574 122.820 0.053 0.000 2.407 276 A HA 0.251 4.570 4.320 -0.002 0.000 0.248 276 A C 0.534 178.141 177.584 0.039 0.000 1.082 276 A CA -0.294 51.769 52.037 0.042 0.000 0.785 276 A CB -0.020 18.994 19.000 0.023 0.000 1.020 276 A HN 0.786 nan 8.150 nan 0.000 0.489 277 T N -0.643 113.934 114.554 0.038 0.000 2.754 277 T HA 0.465 4.814 4.350 -0.002 0.000 0.286 277 T C 1.441 176.157 174.700 0.026 0.000 0.997 277 T CA -0.009 62.111 62.100 0.033 0.000 0.982 277 T CB 0.773 69.660 68.868 0.032 0.000 1.027 277 T HN 1.195 nan 8.240 nan 0.000 0.529 278 A N 0.668 123.501 122.820 0.022 0.000 1.883 278 A HA -0.086 4.234 4.320 -0.002 0.000 0.217 278 A C 2.198 179.793 177.584 0.018 0.000 1.186 278 A CA 1.727 53.775 52.037 0.018 0.000 0.624 278 A CB -1.090 17.920 19.000 0.016 0.000 0.822 278 A HN 0.887 nan 8.150 nan 0.000 0.444 279 E N 0.272 120.484 120.200 0.021 0.000 2.085 279 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 279 E C 2.090 178.705 176.600 0.026 0.000 0.994 279 E CA 1.720 58.134 56.400 0.022 0.000 0.801 279 E CB -0.528 29.186 29.700 0.024 0.000 0.743 279 E HN 0.784 nan 8.360 nan 0.000 0.453 280 Q N 0.044 119.862 119.800 0.029 0.000 2.084 280 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 280 Q C 2.240 178.257 176.000 0.028 0.000 0.978 280 Q CA 1.316 57.139 55.803 0.034 0.000 0.844 280 Q CB -0.040 28.722 28.738 0.039 0.000 0.898 280 Q HN 0.147 nan 8.270 nan 0.000 0.426 281 V N 0.712 120.639 119.914 0.020 0.000 2.343 281 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 281 V C 2.178 178.281 176.094 0.015 0.000 1.051 281 V CA 1.847 64.155 62.300 0.013 0.000 1.036 281 V CB -0.874 30.952 31.823 0.005 0.000 0.654 281 V HN 0.404 nan 8.190 nan 0.000 0.451 282 A N -0.391 122.439 122.820 0.016 0.000 1.930 282 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 282 A C 2.320 179.915 177.584 0.019 0.000 1.175 282 A CA 1.933 53.978 52.037 0.014 0.000 0.627 282 A CB -0.408 18.599 19.000 0.013 0.000 0.815 282 A HN 0.520 nan 8.150 nan 0.000 0.443 283 K N -0.237 120.179 120.400 0.026 0.000 2.097 283 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 283 K C 2.108 178.734 176.600 0.044 0.000 1.050 283 K CA 1.085 57.394 56.287 0.036 0.000 0.938 283 K CB -0.292 32.233 32.500 0.042 0.000 0.718 283 K HN 0.355 nan 8.250 nan 0.000 0.442 284 A N 1.696 124.541 122.820 0.041 0.000 1.902 284 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 284 A C 2.023 179.631 177.584 0.040 0.000 1.181 284 A CA 1.866 53.931 52.037 0.046 0.000 0.623 284 A CB -0.536 18.484 19.000 0.034 0.000 0.818 284 A HN 0.410 nan 8.150 nan 0.000 0.443 285 K N -0.236 120.178 120.400 0.023 0.000 2.063 285 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 285 K C 1.221 177.826 176.600 0.008 0.000 1.048 285 K CA 2.007 58.302 56.287 0.013 0.000 0.928 285 K CB -0.312 32.192 32.500 0.006 0.000 0.713 285 K HN 0.371 nan 8.250 nan 0.000 0.442 286 D N 0.835 121.240 120.400 0.008 0.000 2.178 286 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 286 D C 1.889 178.183 176.300 -0.010 0.000 0.980 286 D CA 0.942 54.936 54.000 -0.011 0.000 0.842 286 D CB -0.066 40.731 40.800 -0.006 0.000 0.948 286 D HN 0.255 nan 8.370 nan 0.000 0.472 287 L N 0.118 121.377 121.223 0.060 0.000 2.093 287 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 287 L C 2.272 179.222 176.870 0.133 0.000 1.085 287 L CA 0.845 55.783 54.840 0.164 0.000 0.755 287 L CB -0.293 41.895 42.059 0.216 0.000 0.904 287 L HN -0.026 nan 8.230 nan 0.000 0.435 288 K N 1.054 121.499 120.400 0.075 0.000 2.002 288 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 288 K C 2.029 178.636 176.600 0.012 0.000 1.048 288 K CA 1.791 58.114 56.287 0.060 0.000 0.930 288 K CB -0.432 32.090 32.500 0.037 0.000 0.714 288 K HN 0.176 nan 8.250 nan 0.000 0.438 289 A N 0.427 123.229 122.820 -0.031 0.000 1.972 289 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 289 A C 2.108 179.604 177.584 -0.146 0.000 1.169 289 A CA 1.928 53.925 52.037 -0.066 0.000 0.635 289 A CB -0.475 18.486 19.000 -0.065 0.000 0.810 289 A HN 0.431 nan 8.150 nan 0.000 0.446 290 K N -2.322 117.901 120.400 -0.295 0.000 2.137 290 K HA 0.073 4.392 4.320 -0.002 0.000 0.202 290 K C 0.756 176.958 176.600 -0.662 0.000 1.052 290 K CA 1.207 57.121 56.287 -0.622 0.000 0.961 290 K CB -0.025 31.827 32.500 -1.080 0.000 0.741 290 K HN 0.403 nan 8.250 nan 0.000 0.452 291 F N -0.848 119.120 119.950 0.029 0.000 2.778 291 F HA 0.282 4.808 4.527 -0.001 0.000 0.314 291 F C 0.673 176.496 175.800 0.039 0.000 1.073 291 F CA -0.194 57.828 58.000 0.036 0.000 1.218 291 F CB 0.667 39.692 39.000 0.041 0.000 1.037 291 F HN -0.176 nan 8.300 nan 0.000 0.594 292 L N -0.790 120.545 121.223 0.186 0.000 3.288 292 L HA 0.352 4.691 4.340 -0.002 0.000 0.293 292 L C 0.110 177.030 176.870 0.084 0.000 1.294 292 L CA 0.116 55.037 54.840 0.135 0.000 1.006 292 L CB 0.277 42.421 42.059 0.140 0.000 1.407 292 L HN -0.108 nan 8.230 nan 0.000 0.592 293 S N 0.000 115.734 115.700 0.057 0.000 2.498 293 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 293 S CA 0.000 58.221 58.200 0.035 0.000 1.107 293 S CB 0.000 63.207 63.200 0.011 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517