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 3otb_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKFEYVRDFE ADDTCLAHCW VVVRLDGRNF HRFAEKHNFA KPNDSRALQL DATA SEQUENCE MTKCAQTVME ELEDIVIAYG QSDEYSFVFK RKTNWFKRRA SKFMTHVASQ DATA SEQUENCE FASSYVFYWR DYFEDQPLLY PPGFDGRVVV YPSNQTLKDY LSWRQADCHI DATA SEQUENCE NNLYNTVFWA LIQQSGLTPV QAQGRLQGTL AADKNEILFS EFNINYNNEL DATA SEQUENCE PMYRKGTVLI WQXXXXXXXX XXXXXXXXXX XXXXXXXXXT KPVPLHCDII DATA SEQUENCE GDAFWKEHPE ILDE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.626 174.600 0.043 0.000 1.055 4 S CA 0.000 58.240 58.200 0.066 0.000 1.107 4 S CB 0.000 63.253 63.200 0.088 0.000 0.593 5 K N -0.842 119.560 120.400 0.003 0.000 3.583 5 K HA -0.082 4.238 4.320 0.000 0.000 0.287 5 K C 0.057 176.513 176.600 -0.240 0.000 1.269 5 K CA 1.716 57.905 56.287 -0.164 0.000 0.998 5 K CB -1.557 30.765 32.500 -0.297 0.000 1.284 5 K HN 0.446 nan 8.250 nan 0.000 0.472 6 F N -1.427 118.627 119.950 0.173 0.000 2.897 6 F HA 0.230 4.757 4.527 -0.000 0.000 0.377 6 F C 1.532 177.367 175.800 0.059 0.000 0.917 6 F CA 0.041 58.138 58.000 0.162 0.000 1.079 6 F CB 0.295 39.327 39.000 0.053 0.000 1.068 6 F HN 0.045 nan 8.300 nan 0.000 0.581 7 E N 0.460 120.816 120.200 0.261 0.000 2.401 7 E HA -0.221 4.129 4.350 0.000 0.000 0.199 7 E C 1.990 178.663 176.600 0.123 0.000 1.023 7 E CA 1.449 57.930 56.400 0.134 0.000 0.859 7 E CB -0.189 29.582 29.700 0.118 0.000 0.780 7 E HN 0.642 nan 8.360 nan 0.000 0.523 8 Y N -1.116 119.262 120.300 0.130 0.000 2.256 8 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 8 Y C 1.989 178.033 175.900 0.241 0.000 1.155 8 Y CA 0.932 59.126 58.100 0.158 0.000 1.203 8 Y CB -1.036 37.515 38.460 0.153 0.000 0.980 8 Y HN 0.013 nan 8.280 nan 0.000 0.530 9 V N 0.097 119.573 119.914 -0.730 0.000 2.688 9 V HA -0.274 3.846 4.120 0.000 0.000 0.256 9 V C 2.468 178.495 176.094 -0.111 0.000 1.084 9 V CA 2.102 64.019 62.300 -0.637 0.000 1.103 9 V CB -1.095 30.294 31.823 -0.725 0.000 0.688 9 V HN 0.563 nan 8.190 nan 0.000 0.480 10 R N 0.322 120.812 120.500 -0.017 0.000 2.148 10 R HA -0.149 4.191 4.340 0.000 0.000 0.227 10 R C 1.861 178.243 176.300 0.137 0.000 1.103 10 R CA 1.623 57.750 56.100 0.046 0.000 0.983 10 R CB -0.380 29.941 30.300 0.034 0.000 0.874 10 R HN 0.564 nan 8.270 nan 0.000 0.451 11 D N 0.175 120.707 120.400 0.219 0.000 2.221 11 D HA -0.175 4.465 4.640 0.000 0.000 0.204 11 D C 1.210 177.580 176.300 0.117 0.000 0.982 11 D CA 1.119 55.210 54.000 0.151 0.000 0.857 11 D CB -0.245 40.618 40.800 0.105 0.000 0.934 11 D HN 0.332 nan 8.370 nan 0.000 0.475 12 F N 1.076 121.015 119.950 -0.018 0.000 2.771 12 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 12 F C 0.903 176.687 175.800 -0.027 0.000 1.177 12 F CA 0.121 58.110 58.000 -0.018 0.000 1.450 12 F CB -0.205 38.778 39.000 -0.028 0.000 1.114 12 F HN -0.271 nan 8.300 nan 0.000 0.587 13 E N 1.785 122.069 120.200 0.140 0.000 2.104 13 E HA 0.313 4.663 4.350 0.000 0.000 0.278 13 E C 0.143 176.757 176.600 0.024 0.000 1.127 13 E CA -0.546 55.891 56.400 0.061 0.000 0.897 13 E CB 0.741 30.461 29.700 0.034 0.000 1.043 13 E HN 0.170 nan 8.360 nan 0.000 0.410 14 A N 3.972 126.801 122.820 0.014 0.000 2.425 14 A HA 0.027 4.347 4.320 0.000 0.000 0.249 14 A C 0.124 177.696 177.584 -0.020 0.000 1.084 14 A CA -0.429 51.603 52.037 -0.008 0.000 0.781 14 A CB 0.374 19.368 19.000 -0.010 0.000 1.019 14 A HN 0.701 nan 8.150 nan 0.000 0.490 15 D N -0.031 120.354 120.400 -0.026 0.000 2.378 15 D HA 0.275 4.915 4.640 0.000 0.000 0.238 15 D C -0.074 176.200 176.300 -0.042 0.000 1.180 15 D CA 0.884 54.864 54.000 -0.032 0.000 0.895 15 D CB 0.566 41.347 40.800 -0.032 0.000 1.192 15 D HN 0.543 nan 8.370 nan 0.000 0.438 16 D N -0.309 120.060 120.400 -0.052 0.000 2.783 16 D HA 0.084 4.724 4.640 0.000 0.000 0.306 16 D C -0.686 175.562 176.300 -0.087 0.000 1.633 16 D CA -0.418 53.540 54.000 -0.068 0.000 0.796 16 D CB -0.625 40.132 40.800 -0.073 0.000 1.230 16 D HN 0.175 nan 8.370 nan 0.000 0.441 17 T N 0.733 115.243 114.554 -0.074 0.000 2.934 17 T HA 0.157 4.507 4.350 0.000 0.000 0.306 17 T C 0.485 175.118 174.700 -0.112 0.000 1.042 17 T CA -0.014 62.036 62.100 -0.084 0.000 1.145 17 T CB 0.572 69.406 68.868 -0.055 0.000 0.982 17 T HN 0.331 nan 8.240 nan 0.000 0.544 18 C N 3.648 122.853 119.300 -0.158 0.000 2.466 18 C HA 0.374 4.834 4.460 0.000 0.000 0.379 18 C C 0.766 175.685 174.990 -0.118 0.000 1.251 18 C CA -0.991 57.924 59.018 -0.172 0.000 2.263 18 C CB -0.058 27.518 27.740 -0.274 0.000 2.511 18 C HN 0.789 nan 8.230 nan 0.000 0.573 19 L N 3.847 125.010 121.223 -0.101 0.000 2.584 19 L HA 0.284 4.624 4.340 0.000 0.000 0.272 19 L C 0.920 177.761 176.870 -0.048 0.000 1.195 19 L CA 0.489 55.286 54.840 -0.072 0.000 0.920 19 L CB -0.487 41.530 42.059 -0.070 0.000 1.173 19 L HN 0.883 nan 8.230 nan 0.000 0.489 20 A N 4.284 127.091 122.820 -0.023 0.000 2.614 20 A HA 0.048 4.368 4.320 0.000 0.000 0.231 20 A C 0.722 178.377 177.584 0.117 0.000 1.076 20 A CA 0.539 52.609 52.037 0.054 0.000 0.767 20 A CB -0.479 18.549 19.000 0.047 0.000 1.012 20 A HN 1.013 nan 8.150 nan 0.000 0.512 21 H N -2.426 116.579 119.070 -0.109 0.000 2.731 21 H HA -0.175 4.381 4.556 -0.000 0.000 0.305 21 H C -0.157 175.043 175.328 -0.213 0.000 1.132 21 H CA 0.486 56.439 56.048 -0.157 0.000 1.148 21 H CB -2.301 27.392 29.762 -0.115 0.000 1.379 21 H HN 0.698 nan 8.280 nan 0.000 0.398 22 C N -0.617 118.618 119.300 -0.109 0.000 2.634 22 C HA 0.394 4.854 4.460 0.000 0.000 0.313 22 C C 0.299 175.210 174.990 -0.131 0.000 1.198 22 C CA -1.067 57.876 59.018 -0.126 0.000 1.605 22 C CB 0.737 28.455 27.740 -0.038 0.000 2.196 22 C HN 0.604 nan 8.230 nan 0.000 0.486 23 W N 2.302 123.670 121.300 0.114 0.000 2.303 23 W HA 0.470 5.130 4.660 -0.001 0.000 0.318 23 W C -0.104 176.492 176.519 0.128 0.000 1.362 23 W CA -0.309 57.133 57.345 0.161 0.000 1.234 23 W CB 0.435 30.019 29.460 0.207 0.000 1.248 23 W HN 0.311 nan 8.180 nan 0.000 0.546 24 V N 5.023 125.166 119.914 0.381 0.000 2.539 24 V HA 0.512 4.632 4.120 0.000 0.000 0.292 24 V C -0.135 176.189 176.094 0.383 0.000 1.045 24 V CA -0.981 61.429 62.300 0.185 0.000 0.945 24 V CB 1.425 33.191 31.823 -0.095 0.000 0.993 24 V HN 0.249 nan 8.190 nan 0.000 0.464 25 V N 4.604 124.677 119.914 0.265 0.000 2.623 25 V HA 0.444 4.564 4.120 0.000 0.000 0.304 25 V C -0.575 175.699 176.094 0.301 0.000 1.054 25 V CA -0.554 61.952 62.300 0.342 0.000 0.882 25 V CB 2.266 34.189 31.823 0.168 0.000 1.002 25 V HN 0.598 nan 8.190 nan 0.000 0.424 26 V N 5.214 125.420 119.914 0.487 0.000 2.384 26 V HA 0.573 4.693 4.120 0.000 0.000 0.287 26 V C 0.008 176.368 176.094 0.442 0.000 1.020 26 V CA -0.663 61.892 62.300 0.425 0.000 0.850 26 V CB 1.675 33.811 31.823 0.523 0.000 0.987 26 V HN 0.854 nan 8.190 nan 0.000 0.436 27 R N 4.775 125.458 120.500 0.305 0.000 2.360 27 R HA 0.635 4.975 4.340 0.000 0.000 0.318 27 R C -1.447 174.969 176.300 0.193 0.000 0.950 27 R CA -0.559 55.710 56.100 0.282 0.000 0.837 27 R CB 1.104 31.579 30.300 0.292 0.000 1.165 27 R HN 0.721 nan 8.270 nan 0.000 0.458 28 L N 3.521 124.845 121.223 0.168 0.000 2.307 28 L HA 0.416 4.756 4.340 0.000 0.000 0.282 28 L C -0.563 176.305 176.870 -0.003 0.000 1.051 28 L CA -0.201 54.669 54.840 0.049 0.000 0.804 28 L CB 1.520 43.515 42.059 -0.107 0.000 1.197 28 L HN 0.689 nan 8.230 nan 0.000 0.431 29 D N 2.920 123.300 120.400 -0.032 0.000 2.763 29 D HA 0.188 4.828 4.640 0.000 0.000 0.235 29 D C -0.190 175.912 176.300 -0.331 0.000 1.334 29 D CA -0.421 53.491 54.000 -0.146 0.000 0.950 29 D CB 2.006 42.745 40.800 -0.102 0.000 1.433 29 D HN 0.603 nan 8.370 nan 0.000 0.580 30 G N 2.982 111.326 108.800 -0.760 0.000 2.287 30 G HA2 -0.005 3.955 3.960 0.000 0.000 0.235 30 G HA3 -0.005 3.955 3.960 0.000 0.000 0.235 30 G C 0.374 174.820 174.900 -0.757 0.000 1.258 30 G CA -0.130 44.078 45.100 -1.486 0.000 0.884 30 G HN 0.553 nan 8.290 nan 0.000 0.518 31 R N 2.015 122.175 120.500 -0.566 0.000 2.441 31 R HA 0.076 4.417 4.340 0.000 0.000 0.284 31 R C 1.250 177.503 176.300 -0.078 0.000 1.070 31 R CA -0.030 55.928 56.100 -0.237 0.000 1.047 31 R CB 0.001 30.191 30.300 -0.183 0.000 1.016 31 R HN 0.861 nan 8.270 nan 0.000 0.477 32 N N 2.338 121.036 118.700 -0.004 0.000 2.654 32 N HA -0.259 4.481 4.740 0.000 0.000 0.248 32 N C 0.103 175.734 175.510 0.202 0.000 1.116 32 N CA 0.184 53.287 53.050 0.089 0.000 0.730 32 N CB -0.317 38.206 38.487 0.059 0.000 1.040 32 N HN 0.531 nan 8.380 nan 0.000 0.548 33 F N 0.169 120.068 119.950 -0.084 0.000 2.307 33 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 33 F C 2.273 178.087 175.800 0.024 0.000 1.076 33 F CA 1.748 59.713 58.000 -0.058 0.000 1.383 33 F CB -0.655 38.253 39.000 -0.155 0.000 1.055 33 F HN 0.384 nan 8.300 nan 0.000 0.526 34 H N 0.191 119.340 119.070 0.132 0.000 2.319 34 H HA -0.173 4.384 4.556 0.001 0.000 0.299 34 H C 2.572 177.926 175.328 0.042 0.000 1.092 34 H CA 2.309 58.399 56.048 0.070 0.000 1.302 34 H CB -0.192 29.615 29.762 0.075 0.000 1.373 34 H HN 0.144 nan 8.280 nan 0.000 0.497 35 R N -0.871 119.676 120.500 0.078 0.000 2.148 35 R HA -0.120 4.221 4.340 0.000 0.000 0.227 35 R C 1.857 178.182 176.300 0.040 0.000 1.103 35 R CA 1.174 57.301 56.100 0.045 0.000 0.983 35 R CB -0.397 30.000 30.300 0.161 0.000 0.874 35 R HN 0.410 nan 8.270 nan 0.000 0.451 36 F N 1.084 120.932 119.950 -0.171 0.000 2.098 36 F HA 0.023 4.550 4.527 -0.000 0.000 0.294 36 F C 2.197 177.710 175.800 -0.478 0.000 1.107 36 F CA 1.421 59.220 58.000 -0.334 0.000 1.234 36 F CB -0.559 38.019 39.000 -0.703 0.000 1.002 36 F HN 0.064 nan 8.300 nan 0.000 0.472 37 A N -0.187 122.199 122.820 -0.722 0.000 1.978 37 A HA -0.250 4.070 4.320 0.000 0.000 0.220 37 A C 2.067 179.496 177.584 -0.257 0.000 1.170 37 A CA 1.916 53.342 52.037 -1.018 0.000 0.636 37 A CB -1.010 17.479 19.000 -0.852 0.000 0.810 37 A HN 0.559 nan 8.150 nan 0.000 0.448 38 E N 0.260 120.319 120.200 -0.234 0.000 2.005 38 E HA -0.195 4.155 4.350 0.000 0.000 0.198 38 E C 1.802 178.364 176.600 -0.063 0.000 1.010 38 E CA 1.662 57.984 56.400 -0.130 0.000 0.825 38 E CB -0.103 29.511 29.700 -0.145 0.000 0.769 38 E HN 0.387 nan 8.360 nan 0.000 0.456 39 K N -0.355 119.999 120.400 -0.076 0.000 2.360 39 K HA -0.153 4.167 4.320 0.000 0.000 0.201 39 K C 0.942 177.449 176.600 -0.155 0.000 1.046 39 K CA 1.081 57.303 56.287 -0.108 0.000 0.940 39 K CB -0.194 32.210 32.500 -0.160 0.000 0.748 39 K HN 0.383 nan 8.250 nan 0.000 0.465 40 H N 0.310 119.271 119.070 -0.182 0.000 2.581 40 H HA 0.186 4.743 4.556 0.000 0.000 0.275 40 H C -0.615 174.814 175.328 0.167 0.000 1.126 40 H CA -0.792 55.248 56.048 -0.015 0.000 1.097 40 H CB -0.018 29.723 29.762 -0.036 0.000 1.626 40 H HN 0.107 nan 8.280 nan 0.000 0.565 41 N N 1.199 120.016 118.700 0.195 0.000 2.629 41 N HA -0.217 4.523 4.740 0.000 0.000 0.278 41 N C -1.086 174.537 175.510 0.189 0.000 1.102 41 N CA 0.637 53.765 53.050 0.130 0.000 0.759 41 N CB -1.345 37.160 38.487 0.030 0.000 0.911 41 N HN 0.194 nan 8.380 nan 0.000 0.553 42 F N 0.666 120.603 119.950 -0.022 0.000 2.375 42 F HA 0.454 4.982 4.527 0.000 0.000 0.333 42 F C 1.293 177.037 175.800 -0.094 0.000 1.104 42 F CA -0.938 57.064 58.000 0.003 0.000 1.149 42 F CB 0.785 39.801 39.000 0.027 0.000 1.190 42 F HN 0.338 nan 8.300 nan 0.000 0.533 43 A N 3.339 126.166 122.820 0.012 0.000 2.409 43 A HA 0.527 4.847 4.320 0.000 0.000 0.262 43 A C -0.309 177.185 177.584 -0.151 0.000 1.113 43 A CA -0.654 51.322 52.037 -0.102 0.000 0.790 43 A CB -0.001 18.927 19.000 -0.120 0.000 1.046 43 A HN 0.665 nan 8.150 nan 0.000 0.496 44 K N 3.417 123.629 120.400 -0.313 0.000 2.156 44 K HA 0.445 4.765 4.320 0.000 0.000 0.271 44 K C -1.899 174.543 176.600 -0.262 0.000 0.995 44 K CA -1.669 54.333 56.287 -0.475 0.000 0.890 44 K CB 1.197 32.903 32.500 -1.324 0.000 1.073 44 K HN 0.457 nan 8.250 nan 0.000 0.454 45 P HA 0.030 nan 4.420 nan 0.000 0.251 45 P C -0.830 176.413 177.300 -0.096 0.000 1.223 45 P CA 0.363 63.487 63.100 0.040 0.000 0.796 45 P CB 0.622 32.471 31.700 0.249 0.000 1.068 46 N N 0.412 118.937 118.700 -0.293 0.000 2.262 46 N HA 0.189 4.929 4.740 0.000 0.000 0.295 46 N C -1.329 173.998 175.510 -0.305 0.000 1.161 46 N CA -0.273 52.475 53.050 -0.503 0.000 0.767 46 N CB 2.107 39.632 38.487 -1.604 0.000 1.499 46 N HN -0.117 nan 8.380 nan 0.000 0.476 47 D N 0.649 120.961 120.400 -0.146 0.000 2.378 47 D HA 0.186 4.826 4.640 0.000 0.000 0.265 47 D C 0.338 176.609 176.300 -0.047 0.000 1.229 47 D CA -0.278 53.674 54.000 -0.080 0.000 0.914 47 D CB 0.825 41.608 40.800 -0.028 0.000 1.140 47 D HN 0.304 nan 8.370 nan 0.000 0.516 48 S N 2.294 117.997 115.700 0.005 0.000 2.422 48 S HA -0.286 4.184 4.470 0.000 0.000 0.241 48 S C 1.825 176.395 174.600 -0.049 0.000 1.076 48 S CA 1.455 59.684 58.200 0.049 0.000 1.066 48 S CB 0.098 63.317 63.200 0.033 0.000 0.890 48 S HN 0.571 nan 8.310 nan 0.000 0.465 49 R N 0.935 121.285 120.500 -0.250 0.000 2.075 49 R HA -0.041 4.299 4.340 0.000 0.000 0.230 49 R C 2.727 178.931 176.300 -0.160 0.000 1.140 49 R CA 1.335 57.145 56.100 -0.484 0.000 0.928 49 R CB -0.788 28.643 30.300 -1.448 0.000 0.834 49 R HN 0.415 nan 8.270 nan 0.000 0.429 50 A N 1.711 124.576 122.820 0.075 0.000 1.859 50 A HA -0.227 4.093 4.320 0.000 0.000 0.218 50 A C 2.285 180.109 177.584 0.399 0.000 1.209 50 A CA 1.698 54.063 52.037 0.547 0.000 0.639 50 A CB -1.049 18.408 19.000 0.762 0.000 0.835 50 A HN 0.256 nan 8.150 nan 0.000 0.450 51 L N -1.008 120.385 121.223 0.282 0.000 2.089 51 L HA -0.323 4.017 4.340 0.000 0.000 0.213 51 L C 2.921 179.890 176.870 0.165 0.000 1.079 51 L CA 2.039 57.023 54.840 0.239 0.000 0.758 51 L CB -0.537 41.639 42.059 0.195 0.000 0.891 51 L HN 0.574 nan 8.230 nan 0.000 0.433 52 Q N -1.082 118.743 119.800 0.040 0.000 2.269 52 Q HA -0.155 4.185 4.340 0.000 0.000 0.201 52 Q C 2.119 177.809 176.000 -0.516 0.000 0.946 52 Q CA 0.660 56.391 55.803 -0.119 0.000 0.877 52 Q CB -0.036 28.695 28.738 -0.011 0.000 0.963 52 Q HN 0.339 nan 8.270 nan 0.000 0.472 53 L N 0.348 121.241 121.223 -0.549 0.000 2.027 53 L HA -0.140 4.200 4.340 0.000 0.000 0.206 53 L C 2.024 178.832 176.870 -0.104 0.000 1.074 53 L CA 1.735 56.223 54.840 -0.587 0.000 0.745 53 L CB -0.400 41.629 42.059 -0.050 0.000 0.898 53 L HN 0.194 nan 8.230 nan 0.000 0.433 54 M N -0.886 118.851 119.600 0.228 0.000 2.080 54 M HA -0.186 4.294 4.480 0.000 0.000 0.260 54 M C 2.149 178.528 176.300 0.130 0.000 1.068 54 M CA 2.191 57.737 55.300 0.411 0.000 1.109 54 M CB -1.638 31.349 32.600 0.645 0.000 1.342 54 M HN 0.290 nan 8.290 nan 0.000 0.405 55 T N 0.233 114.865 114.554 0.131 0.000 2.881 55 T HA -0.131 4.219 4.350 0.000 0.000 0.270 55 T C 1.750 176.339 174.700 -0.184 0.000 1.068 55 T CA 1.364 63.467 62.100 0.006 0.000 1.131 55 T CB -0.123 68.810 68.868 0.108 0.000 0.871 55 T HN 0.177 nan 8.240 nan 0.000 0.479 56 K N 1.386 121.643 120.400 -0.238 0.000 1.967 56 K HA -0.003 4.317 4.320 0.000 0.000 0.212 56 K C 2.357 178.752 176.600 -0.342 0.000 1.044 56 K CA 1.454 57.564 56.287 -0.296 0.000 0.942 56 K CB -1.215 31.060 32.500 -0.375 0.000 0.726 56 K HN 0.301 nan 8.250 nan 0.000 0.440 57 C N 0.881 119.935 119.300 -0.410 0.000 2.369 57 C HA -0.231 4.229 4.460 0.000 0.000 0.273 57 C C 2.745 177.511 174.990 -0.373 0.000 1.172 57 C CA 1.292 59.952 59.018 -0.597 0.000 1.791 57 C CB -1.593 25.286 27.740 -1.434 0.000 2.086 57 C HN 0.653 nan 8.230 nan 0.000 0.459 58 A N -0.130 122.550 122.820 -0.232 0.000 1.927 58 A HA -0.317 4.003 4.320 0.000 0.000 0.220 58 A C 2.051 179.631 177.584 -0.006 0.000 1.185 58 A CA 2.285 54.298 52.037 -0.040 0.000 0.639 58 A CB -0.667 17.757 19.000 -0.961 0.000 0.820 58 A HN 0.822 nan 8.150 nan 0.000 0.451 59 Q N -1.297 118.409 119.800 -0.156 0.000 2.123 59 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 59 Q C 2.203 178.134 176.000 -0.114 0.000 0.966 59 Q CA 1.619 57.328 55.803 -0.157 0.000 0.845 59 Q CB -0.405 28.221 28.738 -0.186 0.000 0.907 59 Q HN 0.689 nan 8.270 nan 0.000 0.439 60 T N 0.964 115.438 114.554 -0.132 0.000 2.635 60 T HA -0.180 4.170 4.350 0.000 0.000 0.267 60 T C 2.063 176.729 174.700 -0.056 0.000 1.040 60 T CA 1.620 63.666 62.100 -0.089 0.000 1.156 60 T CB -0.460 68.348 68.868 -0.101 0.000 0.863 60 T HN 0.049 nan 8.240 nan 0.000 0.430 61 V N 1.804 121.684 119.914 -0.057 0.000 2.233 61 V HA -0.234 3.886 4.120 0.000 0.000 0.247 61 V C 2.502 178.545 176.094 -0.084 0.000 1.050 61 V CA 1.990 64.232 62.300 -0.097 0.000 1.010 61 V CB -0.662 31.030 31.823 -0.218 0.000 0.637 61 V HN 0.526 nan 8.190 nan 0.000 0.444 62 M N -0.754 118.838 119.600 -0.014 0.000 2.530 62 M HA -0.198 4.282 4.480 0.000 0.000 0.261 62 M C 1.859 178.241 176.300 0.137 0.000 1.067 62 M CA 1.616 56.929 55.300 0.021 0.000 1.071 62 M CB -0.414 32.121 32.600 -0.108 0.000 1.405 62 M HN 0.506 nan 8.290 nan 0.000 0.478 63 E N -0.501 119.743 120.200 0.074 0.000 2.206 63 E HA -0.035 4.315 4.350 0.000 0.000 0.195 63 E C 1.858 178.484 176.600 0.044 0.000 0.935 63 E CA 0.150 56.634 56.400 0.140 0.000 0.875 63 E CB 0.218 29.974 29.700 0.093 0.000 0.841 63 E HN 0.343 nan 8.360 nan 0.000 0.477 64 E N 0.824 121.021 120.200 -0.005 0.000 2.208 64 E HA -0.016 4.334 4.350 0.000 0.000 0.193 64 E C 1.297 177.862 176.600 -0.058 0.000 0.988 64 E CA 0.630 57.014 56.400 -0.027 0.000 0.828 64 E CB 0.184 29.864 29.700 -0.033 0.000 0.763 64 E HN 0.233 nan 8.360 nan 0.000 0.478 65 L N 0.391 121.544 121.223 -0.117 0.000 2.874 65 L HA 0.270 4.610 4.340 0.000 0.000 0.229 65 L C 0.936 177.532 176.870 -0.456 0.000 1.200 65 L CA -0.702 53.961 54.840 -0.294 0.000 0.976 65 L CB 0.341 42.237 42.059 -0.272 0.000 1.887 65 L HN -0.109 nan 8.230 nan 0.000 0.543 66 E N -1.249 118.431 120.200 -0.867 0.000 2.442 66 E HA 0.182 4.532 4.350 0.000 0.000 0.261 66 E C -1.044 175.309 176.600 -0.412 0.000 0.935 66 E CA -0.755 55.272 56.400 -0.621 0.000 0.856 66 E CB 0.647 29.904 29.700 -0.738 0.000 1.571 66 E HN 0.484 nan 8.360 nan 0.000 0.431 67 D N 0.291 120.570 120.400 -0.202 0.000 2.903 67 D HA -0.200 4.440 4.640 0.000 0.000 0.228 67 D C -0.130 176.200 176.300 0.050 0.000 1.178 67 D CA 1.044 55.055 54.000 0.019 0.000 0.740 67 D CB -1.085 39.849 40.800 0.223 0.000 1.077 67 D HN 0.343 nan 8.370 nan 0.000 0.419 68 I N 1.166 121.676 120.570 -0.100 0.000 2.322 68 I HA -0.001 4.169 4.170 0.000 0.000 0.292 68 I C 1.793 178.068 176.117 0.264 0.000 1.060 68 I CA -0.367 60.858 61.300 -0.125 0.000 1.309 68 I CB 1.325 39.186 38.000 -0.230 0.000 1.415 68 I HN -0.187 nan 8.210 nan 0.000 0.492 69 V N 5.601 125.680 119.914 0.275 0.000 3.649 69 V HA 0.413 4.533 4.120 0.000 0.000 0.275 69 V C 0.471 176.733 176.094 0.281 0.000 1.281 69 V CA 0.286 62.799 62.300 0.355 0.000 1.143 69 V CB -0.336 31.679 31.823 0.321 0.000 0.892 69 V HN 0.708 nan 8.190 nan 0.000 0.441 70 I N -0.767 119.919 120.570 0.194 0.000 2.614 70 I HA 0.614 4.784 4.170 0.000 0.000 0.300 70 I C -1.544 174.632 176.117 0.098 0.000 1.825 70 I CA -0.010 61.359 61.300 0.116 0.000 0.951 70 I CB 1.468 39.557 38.000 0.150 0.000 1.487 70 I HN 0.228 nan 8.210 nan 0.000 0.581 71 A N 4.168 127.016 122.820 0.047 0.000 2.556 71 A HA 0.867 5.187 4.320 0.000 0.000 0.294 71 A C -2.361 175.265 177.584 0.070 0.000 1.091 71 A CA -0.391 51.648 52.037 0.004 0.000 0.704 71 A CB 1.800 20.742 19.000 -0.096 0.000 1.300 71 A HN 0.904 nan 8.150 nan 0.000 0.406 72 Y N -0.034 120.176 120.300 -0.150 0.000 2.479 72 Y HA 0.606 5.156 4.550 0.001 0.000 0.338 72 Y C -0.037 175.385 175.900 -0.797 0.000 1.055 72 Y CA 0.008 57.923 58.100 -0.309 0.000 1.023 72 Y CB 1.790 40.119 38.460 -0.218 0.000 1.287 72 Y HN 1.157 nan 8.280 nan 0.000 0.447 73 G N 4.246 111.898 108.800 -1.913 0.000 2.569 73 G HA2 0.611 4.571 3.960 0.000 0.000 0.300 73 G HA3 0.611 4.571 3.960 0.000 0.000 0.300 73 G C -2.048 172.094 174.900 -1.263 0.000 1.269 73 G CA -0.727 43.105 45.100 -2.112 0.000 0.959 73 G HN 0.803 nan 8.290 nan 0.000 0.478 74 Q N -0.261 119.140 119.800 -0.664 0.000 2.903 74 Q HA 0.411 4.751 4.340 0.000 0.000 0.277 74 Q C 0.083 176.015 176.000 -0.115 0.000 0.933 74 Q CA 0.196 55.818 55.803 -0.302 0.000 0.822 74 Q CB 0.726 29.330 28.738 -0.222 0.000 1.693 74 Q HN 1.523 nan 8.270 nan 0.000 0.447 75 S N 0.691 116.387 115.700 -0.006 0.000 3.276 75 S HA -0.277 4.193 4.470 0.000 0.000 0.600 75 S C 0.262 174.928 174.600 0.110 0.000 2.832 75 S CA 2.025 60.265 58.200 0.066 0.000 4.020 75 S CB -0.862 62.354 63.200 0.026 0.000 0.685 75 S HN 1.052 nan 8.310 nan 0.000 1.252 76 D N 2.044 122.489 120.400 0.074 0.000 2.870 76 D HA 0.250 4.890 4.640 0.000 0.000 0.241 76 D C 0.313 176.534 176.300 -0.132 0.000 1.234 76 D CA 0.481 54.460 54.000 -0.034 0.000 0.844 76 D CB -0.909 39.755 40.800 -0.227 0.000 1.051 76 D HN 0.779 nan 8.370 nan 0.000 0.469 77 E N -1.517 118.667 120.200 -0.027 0.000 2.430 77 E HA 0.558 4.908 4.350 0.000 0.000 0.279 77 E C -1.664 174.905 176.600 -0.052 0.000 1.003 77 E CA -1.089 55.285 56.400 -0.044 0.000 0.801 77 E CB 1.370 31.024 29.700 -0.077 0.000 1.313 77 E HN -0.006 nan 8.360 nan 0.000 0.459 78 Y N -0.063 120.148 120.300 -0.147 0.000 2.552 78 Y HA 0.466 5.016 4.550 0.001 0.000 0.337 78 Y C -1.166 174.598 175.900 -0.227 0.000 1.094 78 Y CA -0.411 57.535 58.100 -0.256 0.000 1.028 78 Y CB 3.052 41.309 38.460 -0.339 0.000 1.321 78 Y HN 0.642 nan 8.280 nan 0.000 0.456 79 S N 3.396 119.022 115.700 -0.124 0.000 2.500 79 S HA 0.698 5.168 4.470 0.000 0.000 0.301 79 S C -1.597 172.916 174.600 -0.144 0.000 1.092 79 S CA -0.590 57.658 58.200 0.081 0.000 1.030 79 S CB 0.693 64.096 63.200 0.338 0.000 1.031 79 S HN 0.387 nan 8.310 nan 0.000 0.483 80 F N 1.360 121.503 119.950 0.323 0.000 2.467 80 F HA 0.511 5.038 4.527 0.000 0.000 0.336 80 F C -0.203 175.803 175.800 0.343 0.000 1.123 80 F CA -0.915 57.238 58.000 0.256 0.000 0.964 80 F CB 1.519 40.640 39.000 0.201 0.000 1.136 80 F HN 0.171 nan 8.300 nan 0.000 0.447 81 V N 4.835 124.979 119.914 0.383 0.000 2.293 81 V HA 0.298 4.418 4.120 0.000 0.000 0.275 81 V C -0.216 176.160 176.094 0.470 0.000 1.021 81 V CA -0.869 61.694 62.300 0.437 0.000 0.815 81 V CB 0.172 32.146 31.823 0.252 0.000 1.025 81 V HN 0.525 nan 8.190 nan 0.000 0.448 82 F N 3.355 123.596 119.950 0.485 0.000 2.418 82 F HA 0.295 4.821 4.527 -0.000 0.000 0.341 82 F C 1.018 177.168 175.800 0.583 0.000 1.120 82 F CA -0.610 57.691 58.000 0.503 0.000 1.232 82 F CB 0.743 40.108 39.000 0.608 0.000 1.175 82 F HN 0.424 nan 8.300 nan 0.000 0.569 83 K N 3.826 124.613 120.400 0.645 0.000 2.472 83 K HA -0.015 4.305 4.320 0.000 0.000 0.280 83 K C 1.175 177.949 176.600 0.288 0.000 1.028 83 K CA -0.360 56.273 56.287 0.577 0.000 1.045 83 K CB 0.642 33.348 32.500 0.344 0.000 0.902 83 K HN 0.873 nan 8.250 nan 0.000 0.478 84 R N 3.890 124.233 120.500 -0.261 0.000 2.170 84 R HA -0.173 4.167 4.340 0.000 0.000 0.242 84 R C 0.406 176.539 176.300 -0.279 0.000 1.145 84 R CA 1.650 57.419 56.100 -0.552 0.000 0.984 84 R CB -0.279 29.148 30.300 -1.455 0.000 0.869 84 R HN 0.673 nan 8.270 nan 0.000 0.455 85 K N 1.140 121.418 120.400 -0.203 0.000 2.437 85 K HA 0.075 4.395 4.320 0.000 0.000 0.198 85 K C 0.275 176.881 176.600 0.011 0.000 1.024 85 K CA 0.166 56.360 56.287 -0.154 0.000 1.148 85 K CB 0.375 32.761 32.500 -0.189 0.000 0.860 85 K HN 0.063 nan 8.250 nan 0.000 0.515 86 T N 1.740 116.365 114.554 0.119 0.000 2.908 86 T HA -0.077 4.273 4.350 0.000 0.000 0.325 86 T C 0.650 175.496 174.700 0.245 0.000 1.092 86 T CA 0.531 62.788 62.100 0.261 0.000 1.125 86 T CB 0.265 69.421 68.868 0.481 0.000 1.016 86 T HN 0.366 nan 8.240 nan 0.000 0.550 87 N N 1.995 120.871 118.700 0.293 0.000 2.116 87 N HA 0.092 4.832 4.740 0.000 0.000 0.230 87 N C -1.194 174.510 175.510 0.323 0.000 1.326 87 N CA -0.539 52.655 53.050 0.240 0.000 0.867 87 N CB 0.109 38.682 38.487 0.145 0.000 1.174 87 N HN 0.682 nan 8.380 nan 0.000 0.506 88 W N 1.308 122.753 121.300 0.242 0.000 2.489 88 W HA 0.189 4.849 4.660 -0.000 0.000 0.327 88 W C -0.360 176.371 176.519 0.352 0.000 1.436 88 W CA 0.493 57.952 57.345 0.190 0.000 1.315 88 W CB -0.642 28.928 29.460 0.183 0.000 1.373 88 W HN 0.148 nan 8.180 nan 0.000 0.557 89 F N 4.408 124.221 119.950 -0.228 0.000 2.988 89 F HA -0.387 4.140 4.527 0.000 0.000 0.287 89 F C 1.308 177.088 175.800 -0.032 0.000 0.781 89 F CA 1.201 59.038 58.000 -0.273 0.000 1.221 89 F CB -1.506 37.145 39.000 -0.581 0.000 1.392 89 F HN 0.484 nan 8.300 nan 0.000 0.425 90 K N -0.625 119.868 120.400 0.156 0.000 3.069 90 K HA -0.268 4.052 4.320 0.000 0.000 0.267 90 K C 0.728 177.400 176.600 0.119 0.000 1.082 90 K CA 1.254 57.610 56.287 0.115 0.000 0.782 90 K CB -1.671 30.870 32.500 0.068 0.000 1.230 90 K HN 0.752 nan 8.250 nan 0.000 0.488 91 R N -1.188 119.440 120.500 0.214 0.000 3.758 91 R HA -0.208 4.132 4.340 0.000 0.000 0.299 91 R C -0.282 175.951 176.300 -0.112 0.000 1.182 91 R CA 1.133 57.229 56.100 -0.008 0.000 0.809 91 R CB -1.486 28.760 30.300 -0.089 0.000 1.249 91 R HN 0.336 nan 8.270 nan 0.000 0.497 92 R N 0.649 121.189 120.500 0.067 0.000 2.345 92 R HA 0.167 4.507 4.340 0.000 0.000 0.331 92 R C 1.604 177.870 176.300 -0.057 0.000 1.067 92 R CA 0.429 56.518 56.100 -0.018 0.000 0.962 92 R CB 0.629 30.926 30.300 -0.006 0.000 0.987 92 R HN 0.321 nan 8.270 nan 0.000 0.451 93 A N 2.882 125.607 122.820 -0.158 0.000 1.927 93 A HA -0.292 4.028 4.320 0.000 0.000 0.220 93 A C 2.224 179.758 177.584 -0.083 0.000 1.185 93 A CA 2.358 54.297 52.037 -0.163 0.000 0.639 93 A CB -0.527 18.381 19.000 -0.154 0.000 0.820 93 A HN 0.823 nan 8.150 nan 0.000 0.451 94 S N -0.342 115.294 115.700 -0.106 0.000 2.370 94 S HA -0.236 4.234 4.470 0.000 0.000 0.226 94 S C 1.939 176.403 174.600 -0.227 0.000 1.033 94 S CA 1.512 59.630 58.200 -0.137 0.000 1.011 94 S CB -0.313 62.805 63.200 -0.136 0.000 0.852 94 S HN 0.502 nan 8.310 nan 0.000 0.457 95 K N 1.141 121.344 120.400 -0.328 0.000 1.973 95 K HA 0.064 4.385 4.320 0.000 0.000 0.212 95 K C 1.814 178.122 176.600 -0.487 0.000 1.047 95 K CA 1.390 57.249 56.287 -0.713 0.000 0.937 95 K CB -1.225 30.533 32.500 -1.236 0.000 0.721 95 K HN 0.496 nan 8.250 nan 0.000 0.440 96 F N 2.110 121.800 119.950 -0.435 0.000 2.082 96 F HA -0.342 4.185 4.527 0.000 0.000 0.298 96 F C 2.605 178.364 175.800 -0.069 0.000 1.091 96 F CA 2.144 60.028 58.000 -0.193 0.000 1.230 96 F CB -0.554 38.261 39.000 -0.307 0.000 0.983 96 F HN 0.150 nan 8.300 nan 0.000 0.485 97 M N -0.563 119.088 119.600 0.084 0.000 2.193 97 M HA -0.055 4.425 4.480 0.000 0.000 0.265 97 M C 2.102 178.405 176.300 0.006 0.000 1.071 97 M CA 1.963 57.300 55.300 0.062 0.000 1.140 97 M CB -1.319 31.303 32.600 0.037 0.000 1.369 97 M HN 0.140 nan 8.290 nan 0.000 0.423 98 T N -1.907 112.594 114.554 -0.088 0.000 2.821 98 T HA -0.116 4.234 4.350 0.000 0.000 0.267 98 T C 1.765 176.449 174.700 -0.028 0.000 1.046 98 T CA 1.471 63.514 62.100 -0.096 0.000 1.139 98 T CB -0.780 67.979 68.868 -0.181 0.000 0.871 98 T HN 0.404 nan 8.240 nan 0.000 0.454 99 H N 1.141 120.171 119.070 -0.067 0.000 2.299 99 H HA 0.120 4.676 4.556 0.000 0.000 0.302 99 H C 2.646 177.984 175.328 0.017 0.000 1.078 99 H CA 1.068 57.110 56.048 -0.011 0.000 1.323 99 H CB -0.864 28.926 29.762 0.047 0.000 1.381 99 H HN 0.214 nan 8.280 nan 0.000 0.498 100 V N 1.247 121.261 119.914 0.165 0.000 2.231 100 V HA -0.339 3.781 4.120 0.000 0.000 0.250 100 V C 2.788 178.876 176.094 -0.011 0.000 1.058 100 V CA 2.138 64.437 62.300 -0.002 0.000 1.022 100 V CB -1.253 30.548 31.823 -0.036 0.000 0.640 100 V HN 0.537 nan 8.190 nan 0.000 0.445 101 A N 0.518 123.348 122.820 0.017 0.000 1.883 101 A HA -0.258 4.062 4.320 0.000 0.000 0.217 101 A C 2.569 180.168 177.584 0.026 0.000 1.186 101 A CA 2.890 54.932 52.037 0.009 0.000 0.624 101 A CB -0.934 18.084 19.000 0.030 0.000 0.822 101 A HN 0.732 nan 8.150 nan 0.000 0.444 102 S N -0.697 115.033 115.700 0.051 0.000 2.343 102 S HA -0.282 4.188 4.470 0.000 0.000 0.219 102 S C 2.091 176.715 174.600 0.040 0.000 1.033 102 S CA 1.708 59.940 58.200 0.054 0.000 1.014 102 S CB -0.684 62.562 63.200 0.078 0.000 0.915 102 S HN 0.517 nan 8.310 nan 0.000 0.435 103 Q N 1.061 120.888 119.800 0.044 0.000 2.047 103 Q HA -0.182 4.158 4.340 0.000 0.000 0.211 103 Q C 1.808 177.809 176.000 0.001 0.000 1.005 103 Q CA 2.339 58.148 55.803 0.010 0.000 0.866 103 Q CB -1.221 27.517 28.738 -0.001 0.000 0.938 103 Q HN 0.588 nan 8.270 nan 0.000 0.414 104 F N 0.119 119.970 119.950 -0.164 0.000 2.063 104 F HA -0.277 4.250 4.527 0.001 0.000 0.298 104 F C 2.085 177.707 175.800 -0.295 0.000 1.109 104 F CA 2.117 59.972 58.000 -0.241 0.000 1.212 104 F CB -0.744 38.043 39.000 -0.356 0.000 0.973 104 F HN 0.229 nan 8.300 nan 0.000 0.480 105 A N -0.746 121.992 122.820 -0.137 0.000 1.972 105 A HA -0.192 4.128 4.320 0.000 0.000 0.219 105 A C 2.277 179.910 177.584 0.082 0.000 1.169 105 A CA 2.051 54.023 52.037 -0.109 0.000 0.635 105 A CB -1.199 17.812 19.000 0.019 0.000 0.810 105 A HN 0.523 nan 8.150 nan 0.000 0.446 106 S N -1.206 114.527 115.700 0.055 0.000 2.425 106 S HA -0.037 4.433 4.470 0.000 0.000 0.225 106 S C 1.947 176.621 174.600 0.124 0.000 1.024 106 S CA 1.249 59.498 58.200 0.082 0.000 0.951 106 S CB -0.465 62.746 63.200 0.017 0.000 0.796 106 S HN 0.372 nan 8.310 nan 0.000 0.498 107 S N 0.624 116.374 115.700 0.084 0.000 2.402 107 S HA 0.043 4.513 4.470 0.000 0.000 0.229 107 S C 1.387 176.201 174.600 0.356 0.000 1.021 107 S CA 0.889 59.220 58.200 0.217 0.000 0.974 107 S CB -0.572 62.665 63.200 0.062 0.000 0.800 107 S HN 0.615 nan 8.310 nan 0.000 0.484 108 Y N 2.456 122.794 120.300 0.064 0.000 2.036 108 Y HA -0.204 4.346 4.550 0.000 0.000 0.273 108 Y C 2.403 178.528 175.900 0.376 0.000 1.135 108 Y CA 1.371 59.588 58.100 0.194 0.000 1.106 108 Y CB -0.880 37.704 38.460 0.207 0.000 0.976 108 Y HN 0.003 nan 8.280 nan 0.000 0.483 109 V N 0.095 120.258 119.914 0.415 0.000 2.380 109 V HA -0.327 3.793 4.120 0.000 0.000 0.251 109 V C 2.124 178.408 176.094 0.316 0.000 1.063 109 V CA 1.943 64.424 62.300 0.300 0.000 1.055 109 V CB -1.081 30.883 31.823 0.236 0.000 0.657 109 V HN 0.437 nan 8.190 nan 0.000 0.455 110 F N 0.729 120.756 119.950 0.128 0.000 1.997 110 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 110 F C 1.987 177.775 175.800 -0.020 0.000 1.160 110 F CA 1.772 59.760 58.000 -0.020 0.000 1.176 110 F CB -0.715 38.192 39.000 -0.154 0.000 0.964 110 F HN 0.203 nan 8.300 nan 0.000 0.484 111 Y N 0.258 120.737 120.300 0.299 0.000 2.542 111 Y HA -0.160 4.390 4.550 0.000 0.000 0.326 111 Y C 1.975 178.020 175.900 0.242 0.000 1.218 111 Y CA 0.328 58.544 58.100 0.194 0.000 1.277 111 Y CB -1.155 37.482 38.460 0.295 0.000 1.064 111 Y HN 0.420 nan 8.280 nan 0.000 0.499 112 W N 1.435 122.816 121.300 0.135 0.000 2.335 112 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 112 W C 1.514 178.143 176.519 0.184 0.000 1.213 112 W CA 1.754 59.151 57.345 0.087 0.000 1.274 112 W CB -0.277 29.177 29.460 -0.009 0.000 1.148 112 W HN 0.132 nan 8.180 nan 0.000 0.498 113 R N 0.285 120.879 120.500 0.158 0.000 2.091 113 R HA -0.191 4.149 4.340 0.000 0.000 0.238 113 R C 1.637 177.878 176.300 -0.098 0.000 1.136 113 R CA 2.193 58.300 56.100 0.012 0.000 0.959 113 R CB -0.721 29.596 30.300 0.029 0.000 0.856 113 R HN 0.066 nan 8.270 nan 0.000 0.437 114 D N -1.025 119.325 120.400 -0.083 0.000 2.315 114 D HA -0.175 4.465 4.640 0.000 0.000 0.211 114 D C 0.848 176.796 176.300 -0.588 0.000 0.977 114 D CA 1.363 55.193 54.000 -0.282 0.000 0.894 114 D CB 0.006 40.662 40.800 -0.240 0.000 0.910 114 D HN 0.375 nan 8.370 nan 0.000 0.490 115 Y N -2.279 117.941 120.300 -0.132 0.000 2.526 115 Y HA 0.297 4.847 4.550 0.000 0.000 0.265 115 Y C 0.473 176.032 175.900 -0.567 0.000 1.092 115 Y CA -0.171 57.770 58.100 -0.265 0.000 1.277 115 Y CB 0.601 38.983 38.460 -0.130 0.000 1.228 115 Y HN -0.170 nan 8.280 nan 0.000 0.507 116 F N 1.151 120.768 119.950 -0.556 0.000 2.597 116 F HA 0.219 4.746 4.527 -0.000 0.000 0.336 116 F C 1.211 176.766 175.800 -0.409 0.000 1.432 116 F CA -0.785 56.834 58.000 -0.635 0.000 1.120 116 F CB 0.140 38.389 39.000 -1.250 0.000 1.253 116 F HN 0.063 nan 8.300 nan 0.000 0.546 117 E N -0.402 119.700 120.200 -0.164 0.000 2.097 117 E HA -0.238 4.112 4.350 0.000 0.000 0.196 117 E C 0.586 177.168 176.600 -0.031 0.000 1.000 117 E CA 2.083 58.428 56.400 -0.092 0.000 0.804 117 E CB -0.135 29.494 29.700 -0.119 0.000 0.740 117 E HN 0.449 nan 8.360 nan 0.000 0.454 118 D N 0.844 121.217 120.400 -0.044 0.000 2.110 118 D HA -0.122 4.518 4.640 0.000 0.000 0.202 118 D C 1.007 177.337 176.300 0.049 0.000 0.975 118 D CA 0.680 54.672 54.000 -0.013 0.000 0.839 118 D CB -0.415 40.358 40.800 -0.044 0.000 0.996 118 D HN 0.109 nan 8.370 nan 0.000 0.464 119 Q N 2.542 122.399 119.800 0.095 0.000 2.311 119 Q HA 0.115 4.455 4.340 0.000 0.000 0.272 119 Q C -2.503 173.718 176.000 0.368 0.000 1.012 119 Q CA -1.316 54.606 55.803 0.199 0.000 0.891 119 Q CB 1.015 29.931 28.738 0.296 0.000 1.201 119 Q HN 0.010 nan 8.270 nan 0.000 0.391 120 P HA 0.092 nan 4.420 nan 0.000 0.293 120 P C -1.049 176.234 177.300 -0.027 0.000 1.313 120 P CA -0.640 62.556 63.100 0.160 0.000 0.787 120 P CB 0.831 32.540 31.700 0.015 0.000 0.910 121 L N 4.993 126.108 121.223 -0.180 0.000 2.597 121 L HA -0.015 4.325 4.340 0.000 0.000 0.271 121 L C 1.213 177.915 176.870 -0.279 0.000 1.157 121 L CA 0.533 54.993 54.840 -0.632 0.000 0.928 121 L CB -0.465 40.907 42.059 -1.145 0.000 1.216 121 L HN 0.358 nan 8.230 nan 0.000 0.481 122 L N 5.828 126.858 121.223 -0.321 0.000 2.093 122 L HA -0.071 4.269 4.340 0.000 0.000 0.208 122 L C -0.063 176.765 176.870 -0.071 0.000 1.085 122 L CA 0.760 55.425 54.840 -0.291 0.000 0.755 122 L CB -0.455 41.285 42.059 -0.531 0.000 0.904 122 L HN 0.744 nan 8.230 nan 0.000 0.435 123 Y N -3.023 117.332 120.300 0.092 0.000 2.705 123 Y HA 0.619 5.169 4.550 -0.000 0.000 0.332 123 Y C -3.085 172.872 175.900 0.094 0.000 1.221 123 Y CA -4.286 53.862 58.100 0.081 0.000 1.059 123 Y CB -0.751 37.765 38.460 0.093 0.000 1.298 123 Y HN -0.267 nan 8.280 nan 0.000 0.459 124 P HA 0.284 nan 4.420 nan 0.000 0.287 124 P C -2.673 174.640 177.300 0.022 0.000 1.294 124 P CA -0.968 62.230 63.100 0.163 0.000 0.776 124 P CB 1.398 33.158 31.700 0.100 0.000 0.889 125 P HA 0.238 nan 4.420 nan 0.000 0.274 125 P C 0.076 177.340 177.300 -0.060 0.000 1.231 125 P CA 0.084 63.091 63.100 -0.155 0.000 0.790 125 P CB 1.032 32.542 31.700 -0.317 0.000 0.951 126 G N 1.098 109.765 108.800 -0.223 0.000 2.400 126 G HA2 0.642 4.602 3.960 0.000 0.000 0.333 126 G HA3 0.642 4.602 3.960 0.000 0.000 0.333 126 G C -1.503 173.196 174.900 -0.334 0.000 1.143 126 G CA -0.545 44.480 45.100 -0.125 0.000 0.914 126 G HN 0.378 nan 8.290 nan 0.000 0.480 127 F N 0.149 120.017 119.950 -0.136 0.000 2.599 127 F HA 0.413 4.940 4.527 -0.000 0.000 0.311 127 F C -0.228 175.504 175.800 -0.114 0.000 1.076 127 F CA -0.875 57.022 58.000 -0.172 0.000 0.937 127 F CB 2.871 41.783 39.000 -0.146 0.000 1.282 127 F HN 0.503 nan 8.300 nan 0.000 0.460 128 D N 0.591 121.024 120.400 0.055 0.000 2.350 128 D HA 0.669 5.309 4.640 0.000 0.000 0.238 128 D C -0.690 175.638 176.300 0.046 0.000 0.989 128 D CA -0.379 53.638 54.000 0.028 0.000 0.921 128 D CB 2.212 43.004 40.800 -0.013 0.000 1.297 128 D HN 0.694 nan 8.370 nan 0.000 0.490 129 G N -0.092 108.734 108.800 0.043 0.000 3.015 129 G HA2 0.807 4.767 3.960 0.000 0.000 0.281 129 G HA3 0.807 4.767 3.960 0.000 0.000 0.281 129 G C -1.026 173.908 174.900 0.057 0.000 1.386 129 G CA -1.085 44.051 45.100 0.060 0.000 0.959 129 G HN 0.852 nan 8.290 nan 0.000 0.522 130 R N -2.077 118.468 120.500 0.076 0.000 3.112 130 R HA 0.479 4.819 4.340 0.000 0.000 0.271 130 R C -2.302 174.040 176.300 0.071 0.000 1.008 130 R CA -0.784 55.350 56.100 0.058 0.000 0.903 130 R CB 0.768 31.105 30.300 0.063 0.000 1.267 130 R HN 0.542 nan 8.270 nan 0.000 0.514 131 V N 1.323 121.250 119.914 0.021 0.000 2.715 131 V HA 0.742 4.862 4.120 0.000 0.000 0.310 131 V C -0.631 175.431 176.094 -0.053 0.000 1.054 131 V CA -0.774 61.523 62.300 -0.004 0.000 0.928 131 V CB 1.970 33.750 31.823 -0.071 0.000 1.007 131 V HN 0.566 nan 8.190 nan 0.000 0.437 132 V N 3.649 123.512 119.914 -0.084 0.000 2.711 132 V HA 0.418 4.538 4.120 0.000 0.000 0.304 132 V C -0.639 175.268 176.094 -0.313 0.000 1.097 132 V CA -0.599 61.568 62.300 -0.221 0.000 0.906 132 V CB 2.271 33.955 31.823 -0.231 0.000 1.015 132 V HN 0.605 nan 8.190 nan 0.000 0.427 133 V N 4.956 124.633 119.914 -0.396 0.000 2.407 133 V HA 0.472 4.592 4.120 0.000 0.000 0.278 133 V C -1.047 174.768 176.094 -0.466 0.000 1.037 133 V CA -0.586 61.535 62.300 -0.297 0.000 0.900 133 V CB 1.158 32.867 31.823 -0.189 0.000 0.983 133 V HN 0.734 nan 8.190 nan 0.000 0.459 134 Y N 6.762 127.119 120.300 0.095 0.000 2.334 134 Y HA 0.391 4.940 4.550 -0.001 0.000 0.336 134 Y C -1.326 174.677 175.900 0.171 0.000 0.960 134 Y CA -2.321 55.856 58.100 0.127 0.000 1.164 134 Y CB 2.024 40.576 38.460 0.154 0.000 1.155 134 Y HN 0.441 nan 8.280 nan 0.000 0.478 135 P HA -0.073 nan 4.420 nan 0.000 0.223 135 P C -0.071 177.328 177.300 0.165 0.000 1.151 135 P CA 0.893 64.073 63.100 0.133 0.000 0.787 135 P CB 0.688 32.433 31.700 0.076 0.000 0.788 136 S N -1.923 113.927 115.700 0.251 0.000 2.599 136 S HA 0.367 4.837 4.470 0.000 0.000 0.287 136 S C 0.924 175.717 174.600 0.321 0.000 1.105 136 S CA -0.878 57.462 58.200 0.233 0.000 0.899 136 S CB 1.059 64.337 63.200 0.131 0.000 1.100 136 S HN -0.166 nan 8.310 nan 0.000 0.482 137 N N 0.767 119.640 118.700 0.288 0.000 2.166 137 N HA -0.157 4.583 4.740 0.000 0.000 0.186 137 N C 1.535 177.007 175.510 -0.064 0.000 1.019 137 N CA 1.377 54.526 53.050 0.166 0.000 0.856 137 N CB -0.454 38.110 38.487 0.129 0.000 0.993 137 N HN 0.704 nan 8.380 nan 0.000 0.426 138 Q N 1.184 120.969 119.800 -0.025 0.000 2.050 138 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 138 Q C 2.011 177.960 176.000 -0.085 0.000 0.980 138 Q CA 2.256 58.012 55.803 -0.079 0.000 0.840 138 Q CB -0.774 27.945 28.738 -0.032 0.000 0.898 138 Q HN 0.548 nan 8.270 nan 0.000 0.424 139 T N -0.913 113.635 114.554 -0.010 0.000 2.746 139 T HA -0.161 4.189 4.350 0.000 0.000 0.267 139 T C 1.746 176.323 174.700 -0.205 0.000 1.039 139 T CA 1.221 63.308 62.100 -0.021 0.000 1.142 139 T CB -0.580 68.386 68.868 0.163 0.000 0.866 139 T HN 0.245 nan 8.240 nan 0.000 0.444 140 L N 1.238 122.370 121.223 -0.152 0.000 1.994 140 L HA 0.109 4.449 4.340 0.000 0.000 0.208 140 L C 2.605 179.315 176.870 -0.268 0.000 1.071 140 L CA 1.926 56.600 54.840 -0.277 0.000 0.745 140 L CB -0.910 40.940 42.059 -0.348 0.000 0.892 140 L HN 0.149 nan 8.230 nan 0.000 0.431 141 K N -0.397 119.799 120.400 -0.339 0.000 2.044 141 K HA -0.238 4.082 4.320 0.000 0.000 0.210 141 K C 1.746 178.222 176.600 -0.205 0.000 1.049 141 K CA 2.171 58.225 56.287 -0.389 0.000 0.927 141 K CB -0.275 31.892 32.500 -0.556 0.000 0.713 141 K HN 0.433 nan 8.250 nan 0.000 0.443 142 D N -1.207 119.087 120.400 -0.177 0.000 2.144 142 D HA -0.182 4.458 4.640 0.000 0.000 0.199 142 D C 1.497 177.740 176.300 -0.095 0.000 0.984 142 D CA 0.981 54.910 54.000 -0.119 0.000 0.834 142 D CB -0.134 40.600 40.800 -0.109 0.000 0.955 142 D HN 0.273 nan 8.370 nan 0.000 0.465 143 Y N 1.093 121.227 120.300 -0.277 0.000 2.114 143 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 143 Y C 1.861 177.743 175.900 -0.030 0.000 1.143 143 Y CA 1.382 59.356 58.100 -0.210 0.000 1.135 143 Y CB -0.491 37.637 38.460 -0.553 0.000 0.980 143 Y HN -0.045 nan 8.280 nan 0.000 0.499 144 L N -0.725 120.358 121.223 -0.233 0.000 1.970 144 L HA -0.293 4.047 4.340 0.000 0.000 0.212 144 L C 2.570 179.204 176.870 -0.393 0.000 1.071 144 L CA 1.824 56.452 54.840 -0.354 0.000 0.751 144 L CB -0.950 41.038 42.059 -0.119 0.000 0.889 144 L HN 0.150 nan 8.230 nan 0.000 0.432 145 S N -0.945 114.635 115.700 -0.200 0.000 2.380 145 S HA -0.282 4.188 4.470 0.000 0.000 0.229 145 S C 1.487 176.021 174.600 -0.110 0.000 1.043 145 S CA 1.783 59.898 58.200 -0.140 0.000 1.038 145 S CB -0.628 62.538 63.200 -0.055 0.000 0.872 145 S HN 0.559 nan 8.310 nan 0.000 0.456 146 W N 3.075 124.194 121.300 -0.302 0.000 2.342 146 W HA -0.130 4.530 4.660 0.000 0.000 0.297 146 W C 2.012 178.358 176.519 -0.288 0.000 1.213 146 W CA 1.157 58.345 57.345 -0.262 0.000 1.251 146 W CB -0.264 29.036 29.460 -0.266 0.000 1.136 146 W HN 0.068 nan 8.180 nan 0.000 0.526 147 R N -0.000 120.201 120.500 -0.498 0.000 2.055 147 R HA -0.124 4.216 4.340 0.000 0.000 0.228 147 R C 2.153 178.227 176.300 -0.377 0.000 1.143 147 R CA 1.905 57.652 56.100 -0.588 0.000 0.945 147 R CB -1.638 28.300 30.300 -0.603 0.000 0.841 147 R HN 0.441 nan 8.270 nan 0.000 0.429 148 Q N 0.416 119.905 119.800 -0.519 0.000 2.061 148 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 148 Q C 1.869 177.833 176.000 -0.061 0.000 0.984 148 Q CA 2.120 57.775 55.803 -0.246 0.000 0.846 148 Q CB -0.143 28.388 28.738 -0.345 0.000 0.902 148 Q HN 0.340 nan 8.270 nan 0.000 0.421 149 A N 0.648 123.408 122.820 -0.100 0.000 1.933 149 A HA -0.246 4.074 4.320 0.000 0.000 0.218 149 A C 1.730 179.313 177.584 -0.001 0.000 1.175 149 A CA 1.893 53.922 52.037 -0.014 0.000 0.628 149 A CB -0.891 18.101 19.000 -0.012 0.000 0.814 149 A HN 0.686 nan 8.150 nan 0.000 0.444 150 D N -0.825 119.493 120.400 -0.137 0.000 2.117 150 D HA -0.182 4.458 4.640 0.000 0.000 0.197 150 D C 1.908 178.168 176.300 -0.067 0.000 0.987 150 D CA 1.609 55.503 54.000 -0.176 0.000 0.829 150 D CB -0.566 39.980 40.800 -0.422 0.000 0.961 150 D HN 0.371 nan 8.370 nan 0.000 0.460 151 C N 0.266 119.553 119.300 -0.022 0.000 2.413 151 C HA -0.181 4.279 4.460 0.000 0.000 0.278 151 C C 2.674 177.724 174.990 0.100 0.000 1.224 151 C CA 1.546 60.596 59.018 0.054 0.000 1.732 151 C CB -1.646 26.172 27.740 0.130 0.000 2.050 151 C HN 0.517 nan 8.230 nan 0.000 0.463 152 H N 0.341 119.448 119.070 0.062 0.000 2.422 152 H HA -0.093 4.463 4.556 -0.001 0.000 0.298 152 H C 1.980 177.356 175.328 0.079 0.000 1.098 152 H CA 2.277 58.388 56.048 0.106 0.000 1.315 152 H CB -0.392 29.422 29.762 0.087 0.000 1.382 152 H HN 0.595 nan 8.280 nan 0.000 0.523 153 I N 0.658 121.270 120.570 0.070 0.000 2.761 153 I HA -0.178 3.992 4.170 0.000 0.000 0.261 153 I C 1.754 177.861 176.117 -0.015 0.000 1.198 153 I CA 0.406 61.717 61.300 0.019 0.000 1.482 153 I CB -0.129 37.905 38.000 0.058 0.000 1.100 153 I HN 0.220 nan 8.210 nan 0.000 0.445 154 N N 0.636 119.332 118.700 -0.006 0.000 2.387 154 N HA -0.086 4.654 4.740 0.000 0.000 0.176 154 N C 1.622 177.187 175.510 0.092 0.000 1.022 154 N CA 0.801 53.862 53.050 0.019 0.000 0.883 154 N CB -0.369 38.114 38.487 -0.006 0.000 1.019 154 N HN 0.248 nan 8.380 nan 0.000 0.435 155 N N 1.328 120.076 118.700 0.080 0.000 2.142 155 N HA -0.069 4.671 4.740 0.000 0.000 0.186 155 N C 1.605 177.214 175.510 0.164 0.000 1.023 155 N CA 0.482 53.622 53.050 0.150 0.000 0.852 155 N CB -0.199 38.403 38.487 0.192 0.000 0.998 155 N HN 0.053 nan 8.380 nan 0.000 0.424 156 L N -0.437 120.765 121.223 -0.036 0.000 2.201 156 L HA -0.045 4.295 4.340 0.000 0.000 0.212 156 L C 1.823 178.635 176.870 -0.096 0.000 1.105 156 L CA 1.413 56.073 54.840 -0.300 0.000 0.775 156 L CB -0.676 40.982 42.059 -0.668 0.000 0.913 156 L HN 0.310 nan 8.230 nan 0.000 0.440 157 Y N -0.601 119.641 120.300 -0.096 0.000 2.269 157 Y HA -0.080 4.469 4.550 -0.000 0.000 0.294 157 Y C 2.333 178.245 175.900 0.020 0.000 1.120 157 Y CA 1.461 59.526 58.100 -0.058 0.000 1.159 157 Y CB -0.013 38.389 38.460 -0.097 0.000 1.024 157 Y HN 0.237 nan 8.280 nan 0.000 0.532 158 N N -0.537 118.327 118.700 0.275 0.000 2.216 158 N HA -0.133 4.607 4.740 0.000 0.000 0.183 158 N C 1.691 177.376 175.510 0.290 0.000 1.017 158 N CA 1.771 55.011 53.050 0.316 0.000 0.861 158 N CB -0.571 38.150 38.487 0.390 0.000 0.986 158 N HN 0.348 nan 8.380 nan 0.000 0.428 159 T N 1.077 115.764 114.554 0.220 0.000 2.635 159 T HA -0.115 4.235 4.350 0.000 0.000 0.267 159 T C 1.928 176.671 174.700 0.072 0.000 1.040 159 T CA 1.102 63.316 62.100 0.191 0.000 1.156 159 T CB -0.434 68.590 68.868 0.259 0.000 0.863 159 T HN 0.045 nan 8.240 nan 0.000 0.430 160 V N 0.693 120.605 119.914 -0.003 0.000 3.306 160 V HA 0.098 4.218 4.120 0.000 0.000 0.264 160 V C 1.676 177.671 176.094 -0.166 0.000 1.149 160 V CA 0.832 63.077 62.300 -0.092 0.000 1.143 160 V CB -0.630 31.153 31.823 -0.067 0.000 0.767 160 V HN 0.510 nan 8.190 nan 0.000 0.476 161 F N -0.537 119.206 119.950 -0.346 0.000 2.270 161 F HA 0.029 4.556 4.527 0.001 0.000 0.295 161 F C 1.593 177.144 175.800 -0.416 0.000 1.087 161 F CA 1.337 59.043 58.000 -0.490 0.000 1.365 161 F CB -0.209 38.404 39.000 -0.645 0.000 1.056 161 F HN 0.260 nan 8.300 nan 0.000 0.506 162 W N -0.285 120.884 121.300 -0.218 0.000 2.863 162 W HA 0.231 4.892 4.660 0.001 0.000 0.258 162 W C 2.323 178.646 176.519 -0.327 0.000 1.298 162 W CA 0.716 57.893 57.345 -0.280 0.000 1.451 162 W CB -0.277 29.134 29.460 -0.082 0.000 1.107 162 W HN 0.043 nan 8.180 nan 0.000 0.641 163 A N -0.082 122.598 122.820 -0.234 0.000 2.014 163 A HA -0.046 4.274 4.320 0.000 0.000 0.218 163 A C 1.785 178.970 177.584 -0.664 0.000 1.163 163 A CA 0.899 52.571 52.037 -0.609 0.000 0.652 163 A CB -0.584 17.783 19.000 -1.056 0.000 0.808 163 A HN 0.303 nan 8.150 nan 0.000 0.449 164 L N -0.844 120.146 121.223 -0.388 0.000 2.341 164 L HA 0.062 4.402 4.340 0.000 0.000 0.214 164 L C 2.054 178.848 176.870 -0.128 0.000 1.115 164 L CA 0.457 55.228 54.840 -0.116 0.000 0.820 164 L CB -0.201 41.796 42.059 -0.103 0.000 0.944 164 L HN 0.370 nan 8.230 nan 0.000 0.452 165 I N -1.251 119.193 120.570 -0.210 0.000 2.556 165 I HA -0.125 4.045 4.170 0.000 0.000 0.251 165 I C 2.261 178.377 176.117 -0.002 0.000 1.105 165 I CA 0.665 61.892 61.300 -0.122 0.000 1.436 165 I CB -0.052 37.857 38.000 -0.151 0.000 1.139 165 I HN 0.224 nan 8.210 nan 0.000 0.438 166 Q N 0.865 120.676 119.800 0.019 0.000 1.940 166 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 166 Q C 1.982 177.991 176.000 0.015 0.000 0.977 166 Q CA 1.022 56.838 55.803 0.022 0.000 0.841 166 Q CB -0.230 28.517 28.738 0.014 0.000 0.901 166 Q HN 0.380 nan 8.270 nan 0.000 0.446 167 Q N -0.007 119.787 119.800 -0.009 0.000 2.541 167 Q HA 0.003 4.343 4.340 0.000 0.000 0.215 167 Q C 1.151 177.283 176.000 0.220 0.000 0.977 167 Q CA 0.710 56.559 55.803 0.077 0.000 0.934 167 Q CB 0.255 29.030 28.738 0.062 0.000 0.988 167 Q HN 0.068 nan 8.270 nan 0.000 0.521 168 S N -1.539 114.276 115.700 0.192 0.000 2.632 168 S HA 0.248 4.718 4.470 0.000 0.000 0.237 168 S C 0.672 175.331 174.600 0.098 0.000 1.037 168 S CA 0.349 58.690 58.200 0.235 0.000 1.009 168 S CB 0.946 64.374 63.200 0.380 0.000 0.974 168 S HN 0.519 nan 8.310 nan 0.000 0.544 169 G N 2.054 110.889 108.800 0.058 0.000 2.314 169 G HA2 -0.215 3.745 3.960 0.000 0.000 0.292 169 G HA3 -0.215 3.745 3.960 0.000 0.000 0.292 169 G C -0.606 174.303 174.900 0.015 0.000 1.059 169 G CA 0.121 45.239 45.100 0.031 0.000 0.982 169 G HN 0.337 nan 8.290 nan 0.000 0.505 170 L N 0.771 121.990 121.223 -0.006 0.000 2.346 170 L HA 0.697 5.037 4.340 0.000 0.000 0.274 170 L C 1.171 178.011 176.870 -0.049 0.000 1.007 170 L CA -0.148 54.676 54.840 -0.026 0.000 0.818 170 L CB 1.818 43.854 42.059 -0.039 0.000 1.284 170 L HN 0.424 nan 8.230 nan 0.000 0.424 171 T N -0.075 114.464 114.554 -0.025 0.000 2.900 171 T HA 0.228 4.578 4.350 0.000 0.000 0.307 171 T C -1.941 172.732 174.700 -0.045 0.000 1.065 171 T CA -1.190 60.902 62.100 -0.014 0.000 1.105 171 T CB 0.726 69.602 68.868 0.012 0.000 0.979 171 T HN 0.420 nan 8.240 nan 0.000 0.544 172 P HA -0.162 nan 4.420 nan 0.000 0.215 172 P C 1.855 179.207 177.300 0.087 0.000 1.163 172 P CA 0.754 63.852 63.100 -0.004 0.000 0.894 172 P CB -0.272 31.497 31.700 0.115 0.000 0.791 173 V N -0.538 119.421 119.914 0.074 0.000 2.527 173 V HA -0.362 3.758 4.120 0.000 0.000 0.255 173 V C 2.023 178.152 176.094 0.058 0.000 1.081 173 V CA 2.070 64.411 62.300 0.069 0.000 1.092 173 V CB -0.910 30.941 31.823 0.047 0.000 0.673 173 V HN 0.173 nan 8.190 nan 0.000 0.470 174 Q N -0.145 119.675 119.800 0.034 0.000 1.984 174 Q HA 0.020 4.360 4.340 0.000 0.000 0.196 174 Q C 2.493 178.509 176.000 0.027 0.000 0.975 174 Q CA 1.435 57.250 55.803 0.021 0.000 0.827 174 Q CB -0.509 28.229 28.738 0.000 0.000 0.894 174 Q HN 0.703 nan 8.270 nan 0.000 0.438 175 A N 1.796 124.610 122.820 -0.011 0.000 1.997 175 A HA -0.317 4.003 4.320 0.000 0.000 0.221 175 A C 2.066 179.724 177.584 0.124 0.000 1.172 175 A CA 2.118 54.140 52.037 -0.026 0.000 0.645 175 A CB -0.742 18.077 19.000 -0.302 0.000 0.813 175 A HN 0.565 nan 8.150 nan 0.000 0.454 176 Q N -1.074 118.856 119.800 0.217 0.000 2.137 176 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 176 Q C 1.973 178.041 176.000 0.114 0.000 0.960 176 Q CA 1.394 57.323 55.803 0.209 0.000 0.847 176 Q CB -0.739 28.108 28.738 0.183 0.000 0.915 176 Q HN 0.389 nan 8.270 nan 0.000 0.448 177 G N 1.122 109.970 108.800 0.080 0.000 2.443 177 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 177 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 177 G C 1.666 176.592 174.900 0.043 0.000 1.131 177 G CA 0.715 45.846 45.100 0.052 0.000 0.775 177 G HN 0.316 nan 8.290 nan 0.000 0.547 178 R N 0.175 120.699 120.500 0.040 0.000 2.127 178 R HA 0.263 4.603 4.340 0.000 0.000 0.217 178 R C 2.122 178.438 176.300 0.026 0.000 1.074 178 R CA 0.762 56.879 56.100 0.027 0.000 0.991 178 R CB -0.630 29.682 30.300 0.019 0.000 0.895 178 R HN 0.353 nan 8.270 nan 0.000 0.450 179 L N 0.472 121.713 121.223 0.030 0.000 2.509 179 L HA 0.174 4.514 4.340 0.000 0.000 0.222 179 L C 0.323 177.233 176.870 0.068 0.000 1.123 179 L CA 0.066 54.916 54.840 0.017 0.000 0.856 179 L CB -0.078 41.933 42.059 -0.079 0.000 0.985 179 L HN 0.227 nan 8.230 nan 0.000 0.456 180 Q N 0.243 120.089 119.800 0.076 0.000 2.247 180 Q HA 0.129 4.469 4.340 0.000 0.000 0.288 180 Q C 1.150 177.180 176.000 0.050 0.000 1.079 180 Q CA 0.906 56.751 55.803 0.070 0.000 0.932 180 Q CB 0.359 29.128 28.738 0.053 0.000 1.133 180 Q HN 0.401 nan 8.270 nan 0.000 0.377 181 G N 2.022 110.852 108.800 0.050 0.000 2.176 181 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 181 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 181 G C 0.275 175.197 174.900 0.036 0.000 0.979 181 G CA 0.185 45.306 45.100 0.036 0.000 0.641 181 G HN 0.699 nan 8.290 nan 0.000 0.530 182 T N 0.055 114.634 114.554 0.042 0.000 2.918 182 T HA 0.682 5.033 4.350 0.000 0.000 0.302 182 T C 1.033 175.754 174.700 0.035 0.000 1.045 182 T CA -0.319 61.801 62.100 0.033 0.000 1.114 182 T CB 1.936 70.819 68.868 0.025 0.000 0.965 182 T HN 0.472 nan 8.240 nan 0.000 0.540 183 L N 1.461 122.701 121.223 0.028 0.000 2.657 183 L HA 0.568 4.908 4.340 0.000 0.000 0.240 183 L C 2.271 179.155 176.870 0.024 0.000 1.151 183 L CA -1.013 53.844 54.840 0.028 0.000 0.831 183 L CB -0.190 41.884 42.059 0.025 0.000 1.539 183 L HN 0.829 nan 8.230 nan 0.000 0.511 184 A N 0.139 122.975 122.820 0.027 0.000 1.858 184 A HA -0.106 4.214 4.320 0.000 0.000 0.216 184 A C 2.233 179.821 177.584 0.007 0.000 1.190 184 A CA 1.804 53.854 52.037 0.021 0.000 0.617 184 A CB -1.102 17.925 19.000 0.045 0.000 0.827 184 A HN 0.818 nan 8.150 nan 0.000 0.443 185 A N -0.578 122.254 122.820 0.019 0.000 2.067 185 A HA -0.120 4.200 4.320 0.000 0.000 0.219 185 A C 1.688 179.290 177.584 0.029 0.000 1.158 185 A CA 1.959 54.011 52.037 0.024 0.000 0.661 185 A CB -0.632 18.385 19.000 0.027 0.000 0.801 185 A HN 0.517 nan 8.150 nan 0.000 0.452 186 D N -0.275 120.139 120.400 0.023 0.000 2.084 186 D HA -0.103 4.537 4.640 0.000 0.000 0.194 186 D C 2.104 178.419 176.300 0.024 0.000 0.990 186 D CA 1.502 55.517 54.000 0.026 0.000 0.826 186 D CB -0.023 40.790 40.800 0.022 0.000 0.971 186 D HN 0.452 nan 8.370 nan 0.000 0.453 187 K N 0.146 120.548 120.400 0.003 0.000 2.025 187 K HA -0.078 4.242 4.320 0.000 0.000 0.207 187 K C 1.924 178.530 176.600 0.010 0.000 1.049 187 K CA 0.680 56.960 56.287 -0.013 0.000 0.933 187 K CB -0.187 32.273 32.500 -0.068 0.000 0.714 187 K HN 0.054 nan 8.250 nan 0.000 0.438 188 N N 1.383 120.076 118.700 -0.012 0.000 2.258 188 N HA -0.211 4.529 4.740 0.000 0.000 0.187 188 N C 1.654 177.238 175.510 0.122 0.000 1.012 188 N CA 1.390 54.456 53.050 0.026 0.000 0.870 188 N CB 0.187 38.678 38.487 0.007 0.000 0.977 188 N HN 0.198 nan 8.380 nan 0.000 0.434 189 E N 0.560 120.828 120.200 0.115 0.000 2.102 189 E HA 0.144 4.494 4.350 0.000 0.000 0.190 189 E C 2.069 178.760 176.600 0.151 0.000 0.971 189 E CA 0.295 56.795 56.400 0.166 0.000 0.821 189 E CB -0.300 29.470 29.700 0.117 0.000 0.777 189 E HN 0.287 nan 8.360 nan 0.000 0.460 190 I N 0.532 121.167 120.570 0.110 0.000 2.502 190 I HA -0.281 3.889 4.170 0.000 0.000 0.258 190 I C 1.821 178.064 176.117 0.210 0.000 1.172 190 I CA 0.744 62.111 61.300 0.111 0.000 1.430 190 I CB -0.025 38.041 38.000 0.109 0.000 1.086 190 I HN 0.234 nan 8.210 nan 0.000 0.440 191 L N -0.929 120.444 121.223 0.251 0.000 2.056 191 L HA -0.172 4.168 4.340 0.000 0.000 0.202 191 L C 2.407 179.467 176.870 0.317 0.000 1.086 191 L CA 0.979 56.029 54.840 0.350 0.000 0.758 191 L CB -0.735 41.495 42.059 0.286 0.000 0.912 191 L HN 0.123 nan 8.230 nan 0.000 0.446 192 F N 0.709 120.737 119.950 0.129 0.000 2.147 192 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 192 F C 2.328 178.156 175.800 0.047 0.000 1.084 192 F CA 1.970 60.023 58.000 0.089 0.000 1.268 192 F CB -0.205 38.839 39.000 0.073 0.000 1.009 192 F HN -0.022 nan 8.300 nan 0.000 0.486 193 S N -1.370 114.253 115.700 -0.128 0.000 2.497 193 S HA 0.031 4.501 4.470 0.000 0.000 0.218 193 S C 1.615 176.063 174.600 -0.254 0.000 1.023 193 S CA 0.163 58.194 58.200 -0.282 0.000 0.913 193 S CB 0.108 63.211 63.200 -0.161 0.000 0.800 193 S HN 0.321 nan 8.310 nan 0.000 0.505 194 E N -0.229 119.816 120.200 -0.258 0.000 2.476 194 E HA 0.258 4.608 4.350 0.000 0.000 0.199 194 E C -0.318 175.635 176.600 -1.079 0.000 1.021 194 E CA 0.360 56.396 56.400 -0.606 0.000 0.907 194 E CB 0.371 29.689 29.700 -0.636 0.000 0.974 194 E HN 0.531 nan 8.360 nan 0.000 0.489 195 F N -0.677 119.260 119.950 -0.022 0.000 3.031 195 F HA 0.248 4.775 4.527 -0.001 0.000 0.365 195 F C 0.697 176.497 175.800 0.001 0.000 1.128 195 F CA -0.433 57.565 58.000 -0.004 0.000 1.068 195 F CB 0.251 39.265 39.000 0.023 0.000 1.280 195 F HN -0.198 nan 8.300 nan 0.000 0.529 196 N N 2.072 120.812 118.700 0.066 0.000 2.735 196 N HA -0.204 4.536 4.740 0.000 0.000 0.248 196 N C -0.669 174.945 175.510 0.173 0.000 1.083 196 N CA 0.507 53.580 53.050 0.039 0.000 0.703 196 N CB -0.937 37.552 38.487 0.003 0.000 1.005 196 N HN 0.339 nan 8.380 nan 0.000 0.550 197 I N 1.032 121.753 120.570 0.251 0.000 2.330 197 I HA 0.158 4.328 4.170 0.000 0.000 0.289 197 I C 0.613 176.910 176.117 0.299 0.000 1.001 197 I CA -0.632 60.816 61.300 0.247 0.000 1.193 197 I CB 1.345 39.482 38.000 0.229 0.000 1.345 197 I HN 0.023 nan 8.210 nan 0.000 0.461 198 N N 5.804 124.651 118.700 0.245 0.000 2.469 198 N HA -0.000 4.740 4.740 0.000 0.000 0.239 198 N C 0.738 176.342 175.510 0.156 0.000 1.053 198 N CA 0.024 53.191 53.050 0.196 0.000 0.937 198 N CB 0.492 39.047 38.487 0.113 0.000 1.163 198 N HN 0.568 nan 8.380 nan 0.000 0.509 199 Y N 5.096 125.447 120.300 0.085 0.000 2.030 199 Y HA -0.313 4.237 4.550 0.001 0.000 0.272 199 Y C 1.635 177.567 175.900 0.052 0.000 1.185 199 Y CA 2.018 60.160 58.100 0.071 0.000 1.120 199 Y CB -0.182 38.318 38.460 0.067 0.000 0.955 199 Y HN 0.577 nan 8.280 nan 0.000 0.495 200 N N 0.622 119.381 118.700 0.097 0.000 2.493 200 N HA -0.202 4.538 4.740 0.000 0.000 0.191 200 N C 0.712 176.175 175.510 -0.079 0.000 1.041 200 N CA 1.281 54.334 53.050 0.005 0.000 0.904 200 N CB -0.366 38.157 38.487 0.059 0.000 0.948 200 N HN 0.581 nan 8.380 nan 0.000 0.446 201 N N 0.685 119.334 118.700 -0.084 0.000 2.299 201 N HA 0.009 4.749 4.740 0.000 0.000 0.187 201 N C 0.138 175.568 175.510 -0.132 0.000 1.099 201 N CA 0.137 53.140 53.050 -0.079 0.000 0.867 201 N CB 0.455 38.926 38.487 -0.028 0.000 0.974 201 N HN 0.202 nan 8.380 nan 0.000 0.477 202 E N 1.052 121.125 120.200 -0.212 0.000 2.438 202 E HA -0.015 4.335 4.350 0.000 0.000 0.261 202 E C 0.146 176.577 176.600 -0.280 0.000 1.103 202 E CA -0.167 56.095 56.400 -0.230 0.000 0.959 202 E CB 0.875 30.369 29.700 -0.344 0.000 0.958 202 E HN 0.037 nan 8.360 nan 0.000 0.447 203 L N 4.614 125.595 121.223 -0.403 0.000 2.578 203 L HA -0.047 4.293 4.340 0.000 0.000 0.279 203 L C -1.054 175.530 176.870 -0.477 0.000 1.227 203 L CA -0.172 54.317 54.840 -0.585 0.000 0.900 203 L CB -0.303 41.071 42.059 -1.142 0.000 1.144 203 L HN 0.393 nan 8.230 nan 0.000 0.496 204 P HA -0.193 nan 4.420 nan 0.000 0.234 204 P C 1.065 178.205 177.300 -0.267 0.000 1.162 204 P CA 1.160 64.135 63.100 -0.208 0.000 0.759 204 P CB 0.206 31.850 31.700 -0.094 0.000 0.813 205 M N -2.258 117.012 119.600 -0.550 0.000 2.441 205 M HA 0.043 4.524 4.480 0.000 0.000 0.244 205 M C 0.696 177.022 176.300 0.042 0.000 1.122 205 M CA 0.510 55.498 55.300 -0.520 0.000 1.041 205 M CB 0.237 32.322 32.600 -0.859 0.000 1.438 205 M HN -0.196 nan 8.290 nan 0.000 0.484 206 Y N 0.253 120.467 120.300 -0.143 0.000 2.522 206 Y HA 0.181 4.731 4.550 -0.000 0.000 0.277 206 Y C 2.111 178.007 175.900 -0.007 0.000 1.104 206 Y CA 0.578 58.641 58.100 -0.061 0.000 1.260 206 Y CB -0.270 38.149 38.460 -0.067 0.000 1.151 206 Y HN 0.369 nan 8.280 nan 0.000 0.539 207 R N -0.858 119.723 120.500 0.134 0.000 2.397 207 R HA 0.256 4.596 4.340 0.000 0.000 0.241 207 R C 0.713 177.127 176.300 0.190 0.000 0.914 207 R CA 0.222 56.422 56.100 0.166 0.000 1.071 207 R CB 0.274 30.616 30.300 0.070 0.000 1.116 207 R HN -0.136 nan 8.270 nan 0.000 0.524 208 K N 0.285 120.766 120.400 0.135 0.000 2.538 208 K HA 0.249 4.569 4.320 0.000 0.000 0.215 208 K C 0.722 177.429 176.600 0.180 0.000 1.345 208 K CA 0.709 57.084 56.287 0.147 0.000 0.985 208 K CB 1.602 34.166 32.500 0.106 0.000 1.116 208 K HN 0.329 nan 8.250 nan 0.000 0.582 209 G N 1.122 109.991 108.800 0.116 0.000 2.498 209 G HA2 -0.253 3.707 3.960 0.000 0.000 0.245 209 G HA3 -0.253 3.707 3.960 0.000 0.000 0.245 209 G C -0.670 174.234 174.900 0.006 0.000 1.204 209 G CA -0.020 45.066 45.100 -0.022 0.000 0.933 209 G HN 0.085 nan 8.290 nan 0.000 0.574 210 T N -0.468 113.901 114.554 -0.309 0.000 2.933 210 T HA 0.640 4.990 4.350 0.000 0.000 0.305 210 T C -0.408 174.121 174.700 -0.284 0.000 1.092 210 T CA -0.060 61.943 62.100 -0.163 0.000 1.008 210 T CB 2.270 71.098 68.868 -0.066 0.000 1.102 210 T HN 1.170 nan 8.240 nan 0.000 0.469 211 V N 2.837 122.653 119.914 -0.162 0.000 2.919 211 V HA 0.698 4.818 4.120 0.000 0.000 0.316 211 V C -0.796 175.233 176.094 -0.108 0.000 1.077 211 V CA -0.970 61.268 62.300 -0.103 0.000 0.977 211 V CB 2.009 33.734 31.823 -0.162 0.000 1.039 211 V HN 0.732 nan 8.190 nan 0.000 0.441 212 L N 3.715 124.888 121.223 -0.084 0.000 2.476 212 L HA 0.639 4.979 4.340 0.000 0.000 0.269 212 L C -1.139 175.612 176.870 -0.198 0.000 0.965 212 L CA -0.012 54.740 54.840 -0.147 0.000 0.845 212 L CB 1.797 43.776 42.059 -0.133 0.000 1.259 212 L HN 0.483 nan 8.230 nan 0.000 0.403 213 I N 0.050 120.469 120.570 -0.251 0.000 3.074 213 I HA 0.388 4.558 4.170 0.000 0.000 0.310 213 I C -1.163 174.776 176.117 -0.297 0.000 1.153 213 I CA -0.657 60.499 61.300 -0.239 0.000 0.993 213 I CB 2.365 40.267 38.000 -0.163 0.000 1.237 213 I HN 0.423 nan 8.210 nan 0.000 0.443 214 W N 3.115 124.392 121.300 -0.039 0.000 2.272 214 W HA 0.489 5.149 4.660 -0.000 0.000 0.318 214 W C 0.134 176.634 176.519 -0.032 0.000 1.255 214 W CA 0.009 57.337 57.345 -0.028 0.000 1.200 214 W CB 0.589 30.040 29.460 -0.016 0.000 1.170 214 W HN 0.274 nan 8.180 nan 0.000 0.549 244 K N 0.572 121.123 120.400 0.253 0.000 2.533 244 K HA 0.570 4.890 4.320 0.000 0.000 0.272 244 K C -3.026 173.536 176.600 -0.064 0.000 0.985 244 K CA -2.410 53.971 56.287 0.156 0.000 0.876 244 K CB 2.568 35.100 32.500 0.055 0.000 1.452 244 K HN 0.479 nan 8.250 nan 0.000 0.439 245 P HA 0.032 nan 4.420 nan 0.000 0.268 245 P C -0.129 177.005 177.300 -0.277 0.000 1.541 245 P CA -0.273 62.509 63.100 -0.530 0.000 1.093 245 P CB -0.053 31.262 31.700 -0.642 0.000 1.551 246 V N 3.023 122.812 119.914 -0.209 0.000 2.455 246 V HA 0.409 4.529 4.120 0.000 0.000 0.273 246 V C -2.144 173.852 176.094 -0.163 0.000 1.045 246 V CA -2.430 59.784 62.300 -0.143 0.000 0.976 246 V CB 0.610 32.376 31.823 -0.096 0.000 0.993 246 V HN 0.293 nan 8.190 nan 0.000 0.475 247 P HA 0.497 nan 4.420 nan 0.000 0.275 247 P C -0.897 176.227 177.300 -0.293 0.000 1.228 247 P CA -0.290 62.686 63.100 -0.205 0.000 0.786 247 P CB 1.627 33.228 31.700 -0.165 0.000 0.927 248 L N 1.895 122.878 121.223 -0.401 0.000 2.409 248 L HA 0.403 4.743 4.340 0.000 0.000 0.255 248 L C 0.127 176.647 176.870 -0.583 0.000 1.027 248 L CA -0.713 53.882 54.840 -0.408 0.000 0.834 248 L CB 2.118 44.080 42.059 -0.161 0.000 1.426 248 L HN 0.459 nan 8.230 nan 0.000 0.411 249 H N -0.669 118.379 119.070 -0.037 0.000 2.790 249 H HA 0.262 4.818 4.556 -0.000 0.000 0.232 249 H C -0.347 174.960 175.328 -0.036 0.000 1.313 249 H CA -0.677 55.345 56.048 -0.043 0.000 1.011 249 H CB 0.575 30.308 29.762 -0.049 0.000 2.105 249 H HN 0.625 nan 8.280 nan 0.000 0.580 250 C N -1.499 117.809 119.300 0.012 0.000 2.325 250 C HA 0.529 4.989 4.460 0.000 0.000 0.370 250 C C 0.624 175.562 174.990 -0.086 0.000 1.217 250 C CA -1.037 57.983 59.018 0.002 0.000 2.254 250 C CB 1.350 29.129 27.740 0.064 0.000 2.282 250 C HN 0.517 nan 8.230 nan 0.000 0.564 251 D N -0.045 120.323 120.400 -0.054 0.000 2.389 251 D HA 0.364 5.004 4.640 0.000 0.000 0.247 251 D C 0.845 177.004 176.300 -0.235 0.000 1.128 251 D CA -0.321 53.624 54.000 -0.091 0.000 0.884 251 D CB 0.455 41.246 40.800 -0.015 0.000 1.194 251 D HN 0.640 nan 8.370 nan 0.000 0.441 252 I N 0.849 121.230 120.570 -0.315 0.000 4.082 252 I HA 0.224 4.394 4.170 0.000 0.000 0.337 252 I C 0.958 177.160 176.117 0.142 0.000 1.352 252 I CA -0.309 60.725 61.300 -0.443 0.000 1.097 252 I CB 0.123 37.727 38.000 -0.661 0.000 1.048 252 I HN 0.343 nan 8.210 nan 0.000 0.393 253 I N 2.192 122.805 120.570 0.073 0.000 2.876 253 I HA 0.139 4.309 4.170 0.000 0.000 0.264 253 I C 1.454 177.679 176.117 0.180 0.000 1.204 253 I CA 0.386 61.756 61.300 0.117 0.000 1.485 253 I CB -0.123 37.883 38.000 0.011 0.000 1.103 253 I HN 0.323 nan 8.210 nan 0.000 0.446 254 G N 0.558 109.471 108.800 0.190 0.000 2.332 254 G HA2 0.113 4.073 3.960 0.000 0.000 0.310 254 G HA3 0.113 4.073 3.960 0.000 0.000 0.310 254 G C 0.394 175.483 174.900 0.315 0.000 1.123 254 G CA -0.370 44.845 45.100 0.191 0.000 0.873 254 G HN 0.097 nan 8.290 nan 0.000 0.460 255 D N 2.200 122.760 120.400 0.266 0.000 2.218 255 D HA -0.329 4.311 4.640 0.000 0.000 0.194 255 D C 2.579 179.040 176.300 0.267 0.000 1.007 255 D CA 1.738 55.911 54.000 0.289 0.000 0.879 255 D CB -0.109 40.780 40.800 0.150 0.000 0.918 255 D HN 0.492 nan 8.370 nan 0.000 0.449 256 A N 1.497 124.418 122.820 0.168 0.000 1.863 256 A HA -0.276 4.044 4.320 0.000 0.000 0.218 256 A C 2.146 179.756 177.584 0.044 0.000 1.233 256 A CA 2.018 54.107 52.037 0.086 0.000 0.655 256 A CB -1.466 17.576 19.000 0.069 0.000 0.839 256 A HN 0.273 nan 8.150 nan 0.000 0.454 257 F N -0.697 119.206 119.950 -0.079 0.000 2.111 257 F HA -0.301 4.226 4.527 0.000 0.000 0.300 257 F C 1.923 177.554 175.800 -0.283 0.000 1.088 257 F CA 2.326 60.190 58.000 -0.227 0.000 1.243 257 F CB -0.468 38.286 39.000 -0.409 0.000 0.996 257 F HN 0.448 nan 8.300 nan 0.000 0.483 258 W N 0.492 121.827 121.300 0.057 0.000 2.443 258 W HA 0.022 4.682 4.660 0.000 0.000 0.296 258 W C 2.378 178.836 176.519 -0.102 0.000 1.202 258 W CA 0.932 58.264 57.345 -0.021 0.000 1.312 258 W CB -0.570 28.950 29.460 0.100 0.000 1.120 258 W HN -0.201 nan 8.180 nan 0.000 0.536 259 K N 0.501 120.962 120.400 0.102 0.000 2.283 259 K HA -0.174 4.146 4.320 0.000 0.000 0.202 259 K C 1.717 178.243 176.600 -0.123 0.000 1.048 259 K CA 1.367 57.665 56.287 0.018 0.000 0.948 259 K CB -0.162 32.354 32.500 0.026 0.000 0.742 259 K HN 0.269 nan 8.250 nan 0.000 0.458 260 E N 0.336 120.356 120.200 -0.300 0.000 2.299 260 E HA -0.093 4.257 4.350 0.000 0.000 0.193 260 E C -0.139 175.972 176.600 -0.815 0.000 0.998 260 E CA 0.555 56.616 56.400 -0.566 0.000 0.851 260 E CB 0.406 29.665 29.700 -0.735 0.000 0.795 260 E HN 0.284 nan 8.360 nan 0.000 0.492 261 H N -0.020 118.849 119.070 -0.334 0.000 2.569 261 H HA 0.174 4.730 4.556 -0.000 0.000 0.247 261 H C -2.081 173.189 175.328 -0.097 0.000 1.346 261 H CA -1.776 54.092 56.048 -0.299 0.000 1.502 261 H CB 1.527 30.923 29.762 -0.610 0.000 1.512 261 H HN 0.215 nan 8.280 nan 0.000 0.502 262 P HA -0.033 nan 4.420 nan 0.000 0.245 262 P C 1.168 178.551 177.300 0.138 0.000 1.203 262 P CA 0.402 63.574 63.100 0.121 0.000 0.792 262 P CB 0.664 32.410 31.700 0.077 0.000 0.997 263 E N 0.346 120.619 120.200 0.122 0.000 2.347 263 E HA -0.089 4.262 4.350 0.000 0.000 0.196 263 E C 1.885 178.586 176.600 0.168 0.000 1.008 263 E CA 0.384 56.858 56.400 0.125 0.000 0.852 263 E CB -1.003 28.758 29.700 0.102 0.000 0.783 263 E HN 0.300 nan 8.360 nan 0.000 0.505 264 I N -0.257 120.432 120.570 0.198 0.000 2.235 264 I HA -0.208 3.962 4.170 0.000 0.000 0.241 264 I C 1.902 178.187 176.117 0.281 0.000 1.085 264 I CA 0.692 62.138 61.300 0.242 0.000 1.378 264 I CB 0.151 38.306 38.000 0.258 0.000 1.076 264 I HN 0.083 nan 8.210 nan 0.000 0.415 265 L N -0.163 121.234 121.223 0.291 0.000 2.189 265 L HA 0.025 4.365 4.340 0.000 0.000 0.199 265 L C 0.345 177.443 176.870 0.380 0.000 1.074 265 L CA 1.331 56.364 54.840 0.322 0.000 0.783 265 L CB -0.648 41.531 42.059 0.200 0.000 0.955 265 L HN 0.024 nan 8.230 nan 0.000 0.460 266 D N 0.872 121.422 120.400 0.251 0.000 2.416 266 D HA 0.210 4.850 4.640 0.000 0.000 0.240 266 D C 0.112 176.511 176.300 0.165 0.000 1.250 266 D CA 0.287 54.400 54.000 0.189 0.000 0.967 266 D CB 0.332 41.213 40.800 0.134 0.000 1.059 266 D HN 0.193 nan 8.370 nan 0.000 0.512 267 E N 0.000 120.302 120.200 0.170 0.000 2.725 267 E HA 0.000 4.350 4.350 0.000 0.000 0.291 267 E CA 0.000 56.476 56.400 0.127 0.000 0.976 267 E CB 0.000 29.805 29.700 0.175 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440