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 1e69_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLKKLYLKG FKSFGRPSLI GFSDRVTAIV GPNGSGKSNI IDAIKWVFGE DATA SEQUENCE XXXXXXXXXX KFDMIFAGSE NLPPAGSAYV ELVFEENGEE ITVARELKRT DATA SEQUENCE GENTYYLNGS PVRLKDIRDR FAGTGLGVDF YSIVGQGQID RIVNAXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXYQRVNESF NRFISLLFFG GEGRLXXXXX DATA SEQUENCE XXXXXXXXXE ISIRKPGRRD QKLSLLSGGE KALVGLALLF ALMEIKPSPF DATA SEQUENCE YVLDEVDSPL DDYNAERFKR LLKENSKHTQ FIVITHNKIV MEAADLLHGV DATA SEQUENCE TMVNGVSAIV PVEV 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 0.000 176.442 176.300 0.237 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 R N 2.628 123.299 120.500 0.285 0.000 2.837 2 R HA 0.670 5.010 4.340 0.000 0.000 0.271 2 R C -1.343 175.124 176.300 0.278 0.000 0.993 2 R CA -0.984 55.279 56.100 0.272 0.000 0.931 2 R CB 2.432 32.830 30.300 0.164 0.000 1.206 2 R HN 0.710 nan 8.270 nan 0.000 0.474 3 L N 2.608 123.885 121.223 0.091 0.000 2.290 3 L HA 0.216 4.556 4.340 0.000 0.000 0.284 3 L C 0.226 176.995 176.870 -0.167 0.000 1.078 3 L CA 0.067 54.693 54.840 -0.357 0.000 0.815 3 L CB 0.764 42.376 42.059 -0.745 0.000 1.162 3 L HN 0.616 nan 8.230 nan 0.000 0.435 4 K N 3.613 123.957 120.400 -0.094 0.000 2.367 4 K HA 0.282 4.602 4.320 0.000 0.000 0.198 4 K C -0.273 176.436 176.600 0.182 0.000 1.132 4 K CA 0.667 57.008 56.287 0.090 0.000 0.941 4 K CB 0.659 33.204 32.500 0.074 0.000 1.052 4 K HN 0.512 nan 8.250 nan 0.000 0.507 5 K N 0.324 120.793 120.400 0.114 0.000 2.523 5 K HA 0.388 4.709 4.320 0.000 0.000 0.257 5 K C -1.371 175.298 176.600 0.115 0.000 0.932 5 K CA -0.558 55.805 56.287 0.126 0.000 0.812 5 K CB 2.654 35.186 32.500 0.054 0.000 1.326 5 K HN -0.114 nan 8.250 nan 0.000 0.433 6 L N 2.909 124.212 121.223 0.133 0.000 2.365 6 L HA 0.529 4.869 4.340 0.000 0.000 0.273 6 L C -1.790 175.122 176.870 0.070 0.000 1.000 6 L CA -0.906 53.987 54.840 0.088 0.000 0.819 6 L CB 1.286 43.416 42.059 0.118 0.000 1.284 6 L HN 0.758 nan 8.230 nan 0.000 0.418 7 Y N 5.196 125.456 120.300 -0.068 0.000 2.346 7 Y HA 0.569 5.119 4.550 0.001 0.000 0.332 7 Y C -1.561 174.307 175.900 -0.053 0.000 0.985 7 Y CA -0.613 57.457 58.100 -0.049 0.000 1.112 7 Y CB 1.419 39.890 38.460 0.019 0.000 1.170 7 Y HN 0.456 nan 8.280 nan 0.000 0.447 8 L N 5.584 126.429 121.223 -0.629 0.000 2.330 8 L HA 0.647 4.987 4.340 0.000 0.000 0.271 8 L C -1.039 175.440 176.870 -0.652 0.000 1.013 8 L CA -1.210 53.314 54.840 -0.526 0.000 0.816 8 L CB 1.940 43.696 42.059 -0.506 0.000 1.287 8 L HN 0.566 nan 8.230 nan 0.000 0.435 9 K N 1.250 121.478 120.400 -0.286 0.000 2.536 9 K HA 0.383 4.703 4.320 0.000 0.000 0.335 9 K C -0.296 176.290 176.600 -0.022 0.000 1.390 9 K CA 0.450 56.619 56.287 -0.196 0.000 1.083 9 K CB 0.391 32.758 32.500 -0.221 0.000 1.416 9 K HN 0.692 nan 8.250 nan 0.000 0.509 10 G N 2.768 111.539 108.800 -0.049 0.000 2.132 10 G HA2 -0.236 3.725 3.960 0.000 0.000 0.234 10 G HA3 -0.236 3.725 3.960 0.000 0.000 0.234 10 G C -0.675 174.287 174.900 0.103 0.000 0.989 10 G CA 0.077 45.194 45.100 0.028 0.000 0.676 10 G HN 0.512 nan 8.290 nan 0.000 0.522 11 F N 2.375 122.272 119.950 -0.088 0.000 2.388 11 F HA 0.597 5.125 4.527 0.000 0.000 0.358 11 F C 1.223 177.015 175.800 -0.013 0.000 1.122 11 F CA -0.349 57.554 58.000 -0.161 0.000 1.056 11 F CB 0.449 39.279 39.000 -0.284 0.000 1.155 11 F HN 0.356 nan 8.300 nan 0.000 0.461 12 K N 1.485 121.530 120.400 -0.591 0.000 1.931 12 K HA -0.336 3.984 4.320 0.000 0.000 0.126 12 K C 1.348 177.976 176.600 0.048 0.000 1.372 12 K CA 1.802 57.861 56.287 -0.379 0.000 0.483 12 K CB -1.488 30.616 32.500 -0.659 0.000 0.562 12 K HN 0.696 nan 8.250 nan 0.000 0.923 13 S N 0.741 116.475 115.700 0.056 0.000 2.584 13 S HA -0.068 4.402 4.470 0.000 0.000 0.240 13 S C 0.581 175.085 174.600 -0.159 0.000 0.975 13 S CA 0.711 58.932 58.200 0.035 0.000 0.949 13 S CB -0.335 62.815 63.200 -0.083 0.000 0.761 13 S HN 0.325 nan 8.310 nan 0.000 0.536 14 F N 2.245 122.111 119.950 -0.141 0.000 2.351 14 F HA 0.569 5.096 4.527 0.000 0.000 0.362 14 F C 1.555 177.031 175.800 -0.541 0.000 1.131 14 F CA -0.834 57.015 58.000 -0.252 0.000 1.187 14 F CB 0.603 39.519 39.000 -0.140 0.000 1.434 14 F HN 0.163 nan 8.300 nan 0.000 0.553 15 G N 2.967 111.264 108.800 -0.838 0.000 2.453 15 G HA2 -0.014 3.946 3.960 0.000 0.000 0.215 15 G HA3 -0.014 3.946 3.960 0.000 0.000 0.215 15 G C 0.814 175.364 174.900 -0.583 0.000 1.147 15 G CA -0.128 44.133 45.100 -1.399 0.000 0.802 15 G HN 0.335 nan 8.290 nan 0.000 0.535 16 R N 0.419 120.713 120.500 -0.344 0.000 2.540 16 R HA 0.384 4.724 4.340 0.000 0.000 0.287 16 R C -2.724 173.495 176.300 -0.135 0.000 0.980 16 R CA -1.938 54.050 56.100 -0.187 0.000 0.966 16 R CB 0.995 31.215 30.300 -0.135 0.000 1.106 16 R HN -0.063 nan 8.270 nan 0.000 0.480 17 P HA -0.019 nan 4.420 nan 0.000 0.257 17 P C -1.049 176.175 177.300 -0.127 0.000 1.189 17 P CA 0.657 63.660 63.100 -0.162 0.000 0.780 17 P CB 0.607 32.302 31.700 -0.008 0.000 0.772 18 S N 3.499 119.058 115.700 -0.235 0.000 2.501 18 S HA 0.617 5.087 4.470 0.000 0.000 0.301 18 S C -0.751 173.775 174.600 -0.124 0.000 1.096 18 S CA -0.658 57.475 58.200 -0.113 0.000 1.063 18 S CB 0.925 64.123 63.200 -0.002 0.000 1.042 18 S HN 0.327 nan 8.310 nan 0.000 0.494 19 L N 4.138 125.339 121.223 -0.036 0.000 2.446 19 L HA 0.590 4.930 4.340 0.000 0.000 0.268 19 L C -1.566 175.225 176.870 -0.132 0.000 0.975 19 L CA -0.348 54.498 54.840 0.009 0.000 0.848 19 L CB 0.865 42.984 42.059 0.101 0.000 1.225 19 L HN 0.691 nan 8.230 nan 0.000 0.410 20 I N 3.461 123.894 120.570 -0.228 0.000 2.460 20 I HA 0.555 4.725 4.170 0.000 0.000 0.298 20 I C 0.729 176.590 176.117 -0.427 0.000 0.989 20 I CA -0.575 60.434 61.300 -0.485 0.000 1.173 20 I CB 2.149 39.728 38.000 -0.701 0.000 1.338 20 I HN 0.628 nan 8.210 nan 0.000 0.456 21 G N 4.317 112.897 108.800 -0.367 0.000 2.441 21 G HA2 0.746 4.706 3.960 0.000 0.000 0.334 21 G HA3 0.746 4.706 3.960 0.000 0.000 0.334 21 G C -1.380 173.290 174.900 -0.383 0.000 1.161 21 G CA -0.306 44.670 45.100 -0.207 0.000 0.935 21 G HN 0.333 nan 8.290 nan 0.000 0.488 22 F N -0.236 119.740 119.950 0.043 0.000 2.551 22 F HA 0.550 5.077 4.527 0.000 0.000 0.316 22 F C 0.682 176.492 175.800 0.017 0.000 1.089 22 F CA -0.741 57.273 58.000 0.025 0.000 0.915 22 F CB 2.545 41.513 39.000 -0.054 0.000 1.186 22 F HN 0.474 nan 8.300 nan 0.000 0.456 23 S N 0.792 116.617 115.700 0.208 0.000 2.603 23 S HA 0.087 4.557 4.470 0.000 0.000 0.268 23 S C 0.863 175.543 174.600 0.133 0.000 1.317 23 S CA -0.565 57.709 58.200 0.123 0.000 1.012 23 S CB 0.515 63.763 63.200 0.080 0.000 0.926 23 S HN 0.673 nan 8.310 nan 0.000 0.539 24 D N 2.201 122.659 120.400 0.095 0.000 2.350 24 D HA 0.014 4.654 4.640 0.000 0.000 0.216 24 D C 1.343 177.697 176.300 0.090 0.000 0.968 24 D CA 0.923 54.977 54.000 0.089 0.000 0.894 24 D CB 0.299 41.140 40.800 0.067 0.000 0.909 24 D HN 0.449 nan 8.370 nan 0.000 0.520 25 R N -0.161 120.395 120.500 0.093 0.000 2.366 25 R HA 0.328 4.668 4.340 0.000 0.000 0.113 25 R C 0.047 176.445 176.300 0.164 0.000 1.519 25 R CA -0.465 55.701 56.100 0.110 0.000 1.310 25 R CB 0.015 30.348 30.300 0.056 0.000 1.109 25 R HN -0.211 nan 8.270 nan 0.000 0.432 26 V N 2.513 122.501 119.914 0.122 0.000 2.461 26 V HA 0.244 4.365 4.120 0.000 0.000 0.275 26 V C -0.348 175.815 176.094 0.115 0.000 1.047 26 V CA 0.056 62.436 62.300 0.133 0.000 0.955 26 V CB 1.259 33.103 31.823 0.035 0.000 0.988 26 V HN 0.531 nan 8.190 nan 0.000 0.471 27 T N 4.438 119.094 114.554 0.171 0.000 2.812 27 T HA 0.698 5.048 4.350 0.000 0.000 0.282 27 T C -0.112 174.685 174.700 0.162 0.000 0.990 27 T CA -0.329 61.867 62.100 0.159 0.000 0.960 27 T CB 1.612 70.666 68.868 0.309 0.000 0.948 27 T HN 0.872 nan 8.240 nan 0.000 0.438 28 A N 3.729 126.604 122.820 0.093 0.000 2.303 28 A HA 0.783 5.103 4.320 0.000 0.000 0.320 28 A C -0.328 177.327 177.584 0.118 0.000 1.192 28 A CA -0.721 51.380 52.037 0.108 0.000 0.821 28 A CB 0.317 19.359 19.000 0.070 0.000 1.188 28 A HN 0.900 nan 8.150 nan 0.000 0.492 29 I N 3.722 124.385 120.570 0.154 0.000 2.307 29 I HA 0.348 4.518 4.170 0.000 0.000 0.289 29 I C -0.603 175.595 176.117 0.134 0.000 1.021 29 I CA -0.418 60.978 61.300 0.160 0.000 1.224 29 I CB 1.319 39.421 38.000 0.169 0.000 1.376 29 I HN 0.346 nan 8.210 nan 0.000 0.470 30 V N 4.712 124.697 119.914 0.118 0.000 2.919 30 V HA 0.998 5.119 4.120 0.000 0.000 0.316 30 V C 0.325 176.473 176.094 0.090 0.000 1.077 30 V CA -0.615 61.748 62.300 0.105 0.000 0.977 30 V CB 1.819 33.695 31.823 0.088 0.000 1.039 30 V HN 0.942 nan 8.190 nan 0.000 0.441 31 G N 1.959 110.808 108.800 0.082 0.000 2.358 31 G HA2 0.462 4.422 3.960 0.000 0.000 0.301 31 G HA3 0.462 4.422 3.960 0.000 0.000 0.301 31 G C -3.421 171.505 174.900 0.042 0.000 1.539 31 G CA -0.780 44.354 45.100 0.058 0.000 0.893 31 G HN 0.593 nan 8.290 nan 0.000 0.636 32 P HA 0.093 nan 4.420 nan 0.000 0.272 32 P C 1.232 178.527 177.300 -0.008 0.000 1.243 32 P CA -0.193 62.913 63.100 0.009 0.000 0.803 32 P CB 0.511 32.213 31.700 0.002 0.000 0.974 33 N N -0.492 118.195 118.700 -0.021 0.000 2.043 33 N HA -0.168 4.572 4.740 0.000 0.000 0.193 33 N C 1.684 177.180 175.510 -0.024 0.000 1.037 33 N CA 1.438 54.467 53.050 -0.034 0.000 0.851 33 N CB -0.419 38.045 38.487 -0.037 0.000 1.027 33 N HN 0.512 nan 8.380 nan 0.000 0.422 34 G N 0.167 108.954 108.800 -0.022 0.000 2.798 34 G HA2 -0.241 3.719 3.960 0.000 0.000 0.202 34 G HA3 -0.241 3.719 3.960 0.000 0.000 0.202 34 G C 1.004 175.889 174.900 -0.024 0.000 1.432 34 G CA 2.362 47.447 45.100 -0.025 0.000 0.861 34 G HN 0.565 nan 8.290 nan 0.000 0.598 35 S N -1.185 114.492 115.700 -0.038 0.000 2.370 35 S HA -0.204 4.266 4.470 0.000 0.000 0.329 35 S C 2.231 176.795 174.600 -0.061 0.000 1.217 35 S CA 2.844 61.013 58.200 -0.053 0.000 1.989 35 S CB -1.688 61.502 63.200 -0.018 0.000 2.298 35 S HN 2.695 nan 8.310 nan 0.000 0.555 36 G N 0.757 109.561 108.800 0.007 0.000 2.173 36 G HA2 -0.053 3.907 3.960 0.000 0.000 0.174 36 G HA3 -0.053 3.907 3.960 0.000 0.000 0.174 36 G C 0.268 175.275 174.900 0.179 0.000 1.025 36 G CA 0.823 45.966 45.100 0.073 0.000 0.706 36 G HN 1.193 nan 8.290 nan 0.000 0.499 37 K N 1.225 121.701 120.400 0.128 0.000 2.063 37 K HA -0.061 4.259 4.320 0.000 0.000 0.208 37 K C 2.501 179.187 176.600 0.142 0.000 1.048 37 K CA 2.290 58.664 56.287 0.146 0.000 0.928 37 K CB -0.950 31.613 32.500 0.104 0.000 0.713 37 K HN 0.923 nan 8.250 nan 0.000 0.442 38 S N 0.506 116.275 115.700 0.115 0.000 2.453 38 S HA -0.030 4.441 4.470 0.000 0.000 0.231 38 S C 1.635 176.312 174.600 0.129 0.000 1.005 38 S CA 0.664 58.925 58.200 0.103 0.000 0.949 38 S CB -0.415 62.828 63.200 0.072 0.000 0.774 38 S HN 0.189 nan 8.310 nan 0.000 0.510 39 N N 1.821 120.627 118.700 0.177 0.000 2.381 39 N HA 0.157 4.897 4.740 0.000 0.000 0.182 39 N C 1.434 177.081 175.510 0.229 0.000 1.025 39 N CA 0.907 54.099 53.050 0.238 0.000 0.888 39 N CB -0.475 38.208 38.487 0.326 0.000 0.965 39 N HN 0.516 nan 8.380 nan 0.000 0.438 40 I N -0.155 120.491 120.570 0.127 0.000 2.252 40 I HA -0.214 3.957 4.170 0.000 0.000 0.245 40 I C 1.481 177.613 176.117 0.026 0.000 1.102 40 I CA 0.735 62.029 61.300 -0.009 0.000 1.385 40 I CB -0.076 37.921 38.000 -0.005 0.000 1.064 40 I HN 0.005 nan 8.210 nan 0.000 0.414 41 I N 0.704 121.316 120.570 0.070 0.000 2.252 41 I HA -0.290 3.880 4.170 0.000 0.000 0.245 41 I C 2.095 178.246 176.117 0.056 0.000 1.102 41 I CA 1.555 62.890 61.300 0.058 0.000 1.385 41 I CB -0.621 37.419 38.000 0.067 0.000 1.064 41 I HN 0.180 nan 8.210 nan 0.000 0.414 42 D N 0.652 121.121 120.400 0.115 0.000 2.123 42 D HA -0.203 4.437 4.640 0.000 0.000 0.196 42 D C 2.301 178.713 176.300 0.187 0.000 0.992 42 D CA 1.693 55.803 54.000 0.185 0.000 0.833 42 D CB -0.230 40.741 40.800 0.284 0.000 0.954 42 D HN 0.373 nan 8.370 nan 0.000 0.455 43 A N 0.905 123.743 122.820 0.029 0.000 1.908 43 A HA -0.171 4.149 4.320 0.000 0.000 0.218 43 A C 2.419 179.919 177.584 -0.141 0.000 1.181 43 A CA 0.984 52.709 52.037 -0.520 0.000 0.627 43 A CB -0.741 17.877 19.000 -0.636 0.000 0.818 43 A HN 0.208 nan 8.150 nan 0.000 0.445 44 I N -0.681 119.880 120.570 -0.015 0.000 2.163 44 I HA -0.300 3.871 4.170 0.000 0.000 0.243 44 I C 2.480 178.740 176.117 0.239 0.000 1.085 44 I CA 1.850 63.224 61.300 0.124 0.000 1.347 44 I CB -0.265 37.809 38.000 0.124 0.000 1.044 44 I HN 0.305 nan 8.210 nan 0.000 0.408 45 K N -0.525 119.909 120.400 0.057 0.000 2.097 45 K HA -0.222 4.098 4.320 0.000 0.000 0.205 45 K C 1.871 178.566 176.600 0.158 0.000 1.050 45 K CA 1.466 57.671 56.287 -0.136 0.000 0.938 45 K CB -0.297 31.899 32.500 -0.507 0.000 0.718 45 K HN 0.312 nan 8.250 nan 0.000 0.442 46 W N 0.989 122.290 121.300 0.001 0.000 2.355 46 W HA -0.203 4.457 4.660 0.000 0.000 0.309 46 W C 1.826 178.369 176.519 0.041 0.000 1.206 46 W CA 1.027 58.392 57.345 0.034 0.000 1.284 46 W CB -0.462 28.975 29.460 -0.037 0.000 1.145 46 W HN -0.172 nan 8.180 nan 0.000 0.502 47 V N 0.654 120.590 119.914 0.037 0.000 2.867 47 V HA -0.149 3.971 4.120 0.000 0.000 0.260 47 V C 1.200 177.162 176.094 -0.220 0.000 1.099 47 V CA 1.356 63.533 62.300 -0.206 0.000 1.122 47 V CB -0.667 31.060 31.823 -0.159 0.000 0.708 47 V HN 0.058 nan 8.190 nan 0.000 0.490 48 F N -0.979 119.010 119.950 0.065 0.000 2.935 48 F HA 0.521 5.049 4.527 0.000 0.000 0.167 48 F C 1.974 177.854 175.800 0.133 0.000 1.379 48 F CA 0.733 58.803 58.000 0.116 0.000 0.910 48 F CB -0.787 38.339 39.000 0.210 0.000 2.105 48 F HN -0.032 nan 8.300 nan 0.000 0.514 49 G N -0.620 108.463 108.800 0.471 0.000 2.605 49 G HA2 -0.015 3.945 3.960 0.000 0.000 0.215 49 G HA3 -0.015 3.945 3.960 0.000 0.000 0.215 49 G C 0.261 175.303 174.900 0.236 0.000 1.279 49 G CA 0.219 45.492 45.100 0.288 0.000 0.831 49 G HN 0.319 nan 8.290 nan 0.000 0.560 62 F N 4.653 124.624 119.950 0.034 0.000 2.733 62 F HA 0.050 4.577 4.527 0.001 0.000 0.301 62 F C 0.974 176.763 175.800 -0.019 0.000 1.240 62 F CA 0.676 58.692 58.000 0.026 0.000 1.432 62 F CB -0.638 38.378 39.000 0.027 0.000 1.089 62 F HN 0.266 nan 8.300 nan 0.000 0.533 63 D N -1.082 119.381 120.400 0.105 0.000 2.355 63 D HA -0.126 4.514 4.640 0.000 0.000 0.218 63 D C 1.863 178.129 176.300 -0.057 0.000 1.004 63 D CA 0.288 54.291 54.000 0.005 0.000 0.880 63 D CB -0.112 40.673 40.800 -0.025 0.000 0.911 63 D HN 0.279 nan 8.370 nan 0.000 0.528 64 M N 0.804 120.379 119.600 -0.042 0.000 2.506 64 M HA 0.186 4.666 4.480 0.000 0.000 0.260 64 M C 0.329 176.439 176.300 -0.316 0.000 1.104 64 M CA 0.418 55.591 55.300 -0.210 0.000 1.112 64 M CB -0.035 32.499 32.600 -0.110 0.000 1.401 64 M HN -0.120 nan 8.290 nan 0.000 0.473 65 I N 0.923 121.427 120.570 -0.110 0.000 2.365 65 I HA 0.107 4.277 4.170 0.000 0.000 0.291 65 I C -0.237 175.868 176.117 -0.019 0.000 1.004 65 I CA -0.969 60.297 61.300 -0.058 0.000 1.311 65 I CB 0.412 38.427 38.000 0.024 0.000 1.401 65 I HN 0.004 nan 8.210 nan 0.000 0.491 66 F N 6.307 126.172 119.950 -0.141 0.000 2.579 66 F HA -0.063 4.464 4.527 0.000 0.000 0.397 66 F C 1.065 176.826 175.800 -0.065 0.000 1.027 66 F CA 0.270 58.207 58.000 -0.106 0.000 1.217 66 F CB 0.671 39.630 39.000 -0.068 0.000 0.986 66 F HN 0.585 nan 8.300 nan 0.000 0.551 67 A N 4.446 126.866 122.820 -0.667 0.000 2.044 67 A HA 0.601 4.921 4.320 0.000 0.000 0.213 67 A C 1.030 178.144 177.584 -0.784 0.000 1.169 67 A CA 0.765 52.469 52.037 -0.553 0.000 0.724 67 A CB -0.698 18.111 19.000 -0.319 0.000 0.840 67 A HN 1.662 nan 8.150 nan 0.000 0.463 68 G N -1.852 106.069 108.800 -1.466 0.000 2.353 68 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 68 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 68 G C -0.643 174.006 174.900 -0.418 0.000 1.418 68 G CA 0.151 44.730 45.100 -0.868 0.000 0.966 68 G HN 1.271 nan 8.290 nan 0.000 0.638 69 S N -1.233 114.433 115.700 -0.056 0.000 2.697 69 S HA 0.619 5.089 4.470 0.000 0.000 0.289 69 S C 0.911 175.520 174.600 0.014 0.000 1.149 69 S CA 0.640 58.871 58.200 0.052 0.000 0.850 69 S CB 1.930 65.247 63.200 0.195 0.000 1.151 69 S HN 1.020 nan 8.310 nan 0.000 0.491 70 E N 0.844 121.050 120.200 0.011 0.000 2.393 70 E HA -0.187 4.163 4.350 0.000 0.000 0.201 70 E C -0.411 176.193 176.600 0.007 0.000 1.025 70 E CA 1.543 57.943 56.400 -0.000 0.000 0.856 70 E CB -0.410 29.288 29.700 -0.003 0.000 0.771 70 E HN 0.688 nan 8.360 nan 0.000 0.526 71 N N -0.573 118.142 118.700 0.025 0.000 2.600 71 N HA 0.157 4.897 4.740 0.000 0.000 0.246 71 N C -1.118 174.421 175.510 0.049 0.000 1.454 71 N CA -0.121 52.944 53.050 0.026 0.000 1.120 71 N CB -0.619 37.876 38.487 0.014 0.000 1.478 71 N HN -0.053 nan 8.380 nan 0.000 0.541 72 L N 0.869 122.142 121.223 0.083 0.000 2.568 72 L HA 0.505 4.845 4.340 0.000 0.000 0.262 72 L C -2.482 174.477 176.870 0.148 0.000 0.980 72 L CA -1.458 53.472 54.840 0.150 0.000 0.882 72 L CB 2.861 45.086 42.059 0.278 0.000 1.198 72 L HN -0.037 nan 8.230 nan 0.000 0.425 73 P HA 0.088 nan 4.420 nan 0.000 0.269 73 P C -2.546 174.796 177.300 0.069 0.000 1.217 73 P CA -0.894 62.238 63.100 0.053 0.000 0.783 73 P CB -0.466 31.260 31.700 0.043 0.000 0.898 74 P HA 0.012 nan 4.420 nan 0.000 0.265 74 P C -0.079 177.273 177.300 0.087 0.000 1.193 74 P CA 0.266 63.331 63.100 -0.058 0.000 0.765 74 P CB 0.158 31.804 31.700 -0.090 0.000 0.823 75 A N 3.537 126.497 122.820 0.233 0.000 2.531 75 A HA 0.308 4.628 4.320 0.000 0.000 0.236 75 A C 1.848 179.490 177.584 0.098 0.000 1.062 75 A CA 0.449 52.617 52.037 0.218 0.000 0.760 75 A CB -0.544 18.639 19.000 0.306 0.000 0.995 75 A HN 0.667 nan 8.150 nan 0.000 0.501 76 G N 0.618 109.458 108.800 0.066 0.000 2.422 76 G HA2 0.241 4.202 3.960 0.000 0.000 0.218 76 G HA3 0.241 4.202 3.960 0.000 0.000 0.218 76 G C 0.678 175.584 174.900 0.010 0.000 1.140 76 G CA 1.361 46.478 45.100 0.028 0.000 0.775 76 G HN 1.741 nan 8.290 nan 0.000 0.545 77 S N -2.188 113.539 115.700 0.045 0.000 2.588 77 S HA 0.710 5.180 4.470 0.000 0.000 0.269 77 S C -0.924 173.741 174.600 0.109 0.000 1.157 77 S CA -0.244 57.991 58.200 0.058 0.000 0.824 77 S CB 1.640 64.894 63.200 0.090 0.000 1.126 77 S HN 0.881 nan 8.310 nan 0.000 0.464 78 A N 1.041 123.939 122.820 0.130 0.000 2.292 78 A HA 0.760 5.080 4.320 0.000 0.000 0.319 78 A C -1.385 176.358 177.584 0.264 0.000 1.206 78 A CA -0.545 51.560 52.037 0.114 0.000 0.835 78 A CB 0.370 19.316 19.000 -0.089 0.000 1.164 78 A HN 1.140 nan 8.150 nan 0.000 0.505 79 Y N 2.267 122.625 120.300 0.096 0.000 2.354 79 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 79 Y C -1.135 174.820 175.900 0.093 0.000 1.011 79 Y CA -0.551 57.638 58.100 0.147 0.000 1.099 79 Y CB 1.847 40.374 38.460 0.111 0.000 1.179 79 Y HN 0.518 nan 8.280 nan 0.000 0.442 80 V N 5.655 125.504 119.914 -0.108 0.000 2.735 80 V HA 0.547 4.667 4.120 0.000 0.000 0.310 80 V C -1.050 174.925 176.094 -0.198 0.000 1.061 80 V CA -0.923 61.316 62.300 -0.101 0.000 0.913 80 V CB 2.007 33.773 31.823 -0.095 0.000 1.005 80 V HN 0.746 nan 8.190 nan 0.000 0.428 81 E N 3.610 123.800 120.200 -0.015 0.000 2.304 81 E HA 0.598 4.949 4.350 0.000 0.000 0.277 81 E C -2.082 174.536 176.600 0.030 0.000 0.898 81 E CA -0.601 55.797 56.400 -0.003 0.000 0.764 81 E CB 1.957 31.725 29.700 0.114 0.000 1.216 81 E HN 0.627 nan 8.360 nan 0.000 0.419 82 L N 3.181 124.407 121.223 0.005 0.000 2.334 82 L HA 0.668 5.008 4.340 0.000 0.000 0.273 82 L C -0.764 176.121 176.870 0.024 0.000 1.013 82 L CA -1.291 53.533 54.840 -0.027 0.000 0.816 82 L CB 2.023 44.066 42.059 -0.028 0.000 1.278 82 L HN 0.368 nan 8.230 nan 0.000 0.431 83 V N 2.501 122.373 119.914 -0.071 0.000 2.447 83 V HA 0.402 4.523 4.120 0.000 0.000 0.292 83 V C -0.529 175.559 176.094 -0.011 0.000 1.021 83 V CA -0.397 61.934 62.300 0.052 0.000 0.850 83 V CB 1.306 33.161 31.823 0.053 0.000 1.005 83 V HN 0.397 nan 8.190 nan 0.000 0.426 84 F N 2.516 122.572 119.950 0.177 0.000 2.411 84 F HA 0.757 5.284 4.527 0.000 0.000 0.324 84 F C 0.458 176.340 175.800 0.138 0.000 1.086 84 F CA -0.908 57.208 58.000 0.192 0.000 1.028 84 F CB 1.420 40.602 39.000 0.303 0.000 1.284 84 F HN 0.589 nan 8.300 nan 0.000 0.501 85 E N -0.948 119.449 120.200 0.329 0.000 2.263 85 E HA 0.452 4.802 4.350 0.000 0.000 0.268 85 E C -0.631 176.067 176.600 0.163 0.000 0.884 85 E CA -0.723 55.794 56.400 0.195 0.000 0.766 85 E CB 2.209 31.992 29.700 0.138 0.000 1.196 85 E HN 0.442 nan 8.360 nan 0.000 0.416 86 E N 2.753 123.017 120.200 0.105 0.000 3.122 86 E HA 0.226 4.576 4.350 0.000 0.000 0.367 86 E C -0.216 176.415 176.600 0.051 0.000 0.496 86 E CA 0.124 56.560 56.400 0.059 0.000 1.980 86 E CB 0.347 30.054 29.700 0.012 0.000 2.034 86 E HN 0.545 nan 8.360 nan 0.000 0.508 87 N N 0.606 119.325 118.700 0.032 0.000 3.105 87 N HA 0.226 4.966 4.740 0.000 0.000 0.256 87 N C -0.306 175.224 175.510 0.033 0.000 1.174 87 N CA 0.668 53.735 53.050 0.029 0.000 1.030 87 N CB 0.921 39.417 38.487 0.016 0.000 1.305 87 N HN 0.596 nan 8.380 nan 0.000 0.509 88 G N 0.804 109.629 108.800 0.043 0.000 2.175 88 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 88 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 88 G C 0.199 175.125 174.900 0.042 0.000 0.979 88 G CA 0.415 45.540 45.100 0.041 0.000 0.663 88 G HN 0.416 nan 8.290 nan 0.000 0.533 89 E N 0.269 120.497 120.200 0.046 0.000 2.250 89 E HA 0.556 4.907 4.350 0.000 0.000 0.265 89 E C 0.071 176.714 176.600 0.072 0.000 1.033 89 E CA -0.469 55.959 56.400 0.047 0.000 0.888 89 E CB 1.085 30.804 29.700 0.031 0.000 1.151 89 E HN 0.514 nan 8.360 nan 0.000 0.412 90 E N 1.323 121.568 120.200 0.075 0.000 2.199 90 E HA 0.354 4.704 4.350 0.000 0.000 0.265 90 E C -0.638 176.036 176.600 0.123 0.000 0.882 90 E CA -0.648 55.817 56.400 0.108 0.000 0.759 90 E CB 1.382 31.135 29.700 0.089 0.000 1.148 90 E HN 0.204 nan 8.360 nan 0.000 0.412 91 I N 2.747 123.434 120.570 0.195 0.000 2.362 91 I HA 0.269 4.440 4.170 0.000 0.000 0.289 91 I C -0.050 176.256 176.117 0.315 0.000 0.994 91 I CA -0.570 60.858 61.300 0.213 0.000 1.158 91 I CB 1.258 39.373 38.000 0.191 0.000 1.315 91 I HN 0.345 nan 8.210 nan 0.000 0.451 92 T N 5.735 120.426 114.554 0.228 0.000 2.770 92 T HA 0.602 4.952 4.350 0.000 0.000 0.283 92 T C -0.009 174.805 174.700 0.190 0.000 0.988 92 T CA -0.483 61.740 62.100 0.206 0.000 0.957 92 T CB 2.021 70.961 68.868 0.120 0.000 0.930 92 T HN 0.240 nan 8.240 nan 0.000 0.443 93 V N 2.454 122.476 119.914 0.180 0.000 2.555 93 V HA 0.925 5.045 4.120 0.000 0.000 0.302 93 V C -0.102 175.972 176.094 -0.033 0.000 1.038 93 V CA -0.668 61.668 62.300 0.060 0.000 0.887 93 V CB 1.484 33.269 31.823 -0.063 0.000 0.991 93 V HN 1.129 nan 8.190 nan 0.000 0.434 94 A N 4.799 127.587 122.820 -0.054 0.000 2.572 94 A HA 0.952 5.272 4.320 0.000 0.000 0.295 94 A C -0.917 176.556 177.584 -0.185 0.000 1.072 94 A CA -0.818 51.102 52.037 -0.195 0.000 0.691 94 A CB 2.122 20.939 19.000 -0.305 0.000 1.291 94 A HN 0.774 nan 8.150 nan 0.000 0.404 95 R N 0.848 121.113 120.500 -0.392 0.000 2.604 95 R HA 0.577 4.918 4.340 0.000 0.000 0.281 95 R C -1.591 174.513 176.300 -0.327 0.000 1.020 95 R CA -0.232 55.580 56.100 -0.479 0.000 0.899 95 R CB 1.792 31.547 30.300 -0.909 0.000 1.205 95 R HN 0.850 nan 8.270 nan 0.000 0.450 96 E N 5.238 125.361 120.200 -0.129 0.000 2.244 96 E HA 0.234 4.585 4.350 0.000 0.000 0.260 96 E C -1.612 175.082 176.600 0.157 0.000 0.884 96 E CA -0.597 55.887 56.400 0.141 0.000 0.777 96 E CB 1.585 31.456 29.700 0.285 0.000 1.197 96 E HN 0.469 nan 8.360 nan 0.000 0.416 97 L N 5.090 126.499 121.223 0.311 0.000 2.276 97 L HA 0.477 4.818 4.340 0.000 0.000 0.286 97 L C -0.659 176.253 176.870 0.071 0.000 1.024 97 L CA -0.517 54.450 54.840 0.212 0.000 0.826 97 L CB 0.838 43.154 42.059 0.429 0.000 1.211 97 L HN 0.530 nan 8.230 nan 0.000 0.422 98 K N 3.404 123.783 120.400 -0.035 0.000 2.098 98 K HA 0.324 4.644 4.320 0.000 0.000 0.257 98 K C 0.801 177.159 176.600 -0.403 0.000 0.999 98 K CA -0.801 55.414 56.287 -0.121 0.000 0.924 98 K CB 1.433 33.900 32.500 -0.056 0.000 1.028 98 K HN 0.505 nan 8.250 nan 0.000 0.466 99 R N 0.606 120.883 120.500 -0.372 0.000 2.120 99 R HA -0.120 4.220 4.340 0.000 0.000 0.234 99 R C 2.086 178.076 176.300 -0.517 0.000 1.123 99 R CA 2.005 57.759 56.100 -0.577 0.000 0.975 99 R CB -0.577 29.613 30.300 -0.184 0.000 0.866 99 R HN 0.906 nan 8.270 nan 0.000 0.446 100 T N -3.219 111.198 114.554 -0.228 0.000 2.849 100 T HA -0.072 4.278 4.350 0.000 0.000 0.270 100 T C 1.490 176.191 174.700 0.002 0.000 1.066 100 T CA 1.761 63.828 62.100 -0.056 0.000 1.130 100 T CB 0.067 68.925 68.868 -0.016 0.000 0.864 100 T HN 0.424 nan 8.240 nan 0.000 0.481 101 G N 0.722 109.433 108.800 -0.150 0.000 2.336 101 G HA2 -0.192 3.768 3.960 0.000 0.000 0.194 101 G HA3 -0.192 3.768 3.960 0.000 0.000 0.194 101 G C -0.080 174.865 174.900 0.075 0.000 0.999 101 G CA 0.103 45.268 45.100 0.110 0.000 0.669 101 G HN 0.805 nan 8.290 nan 0.000 0.482 102 E N 1.149 121.359 120.200 0.016 0.000 2.161 102 E HA 0.282 4.632 4.350 0.000 0.000 0.263 102 E C 0.095 176.713 176.600 0.030 0.000 1.185 102 E CA -0.217 56.202 56.400 0.032 0.000 0.938 102 E CB -0.252 29.464 29.700 0.027 0.000 1.023 102 E HN 0.409 nan 8.360 nan 0.000 0.433 103 N N 3.141 121.865 118.700 0.039 0.000 2.473 103 N HA 0.265 5.005 4.740 0.000 0.000 0.291 103 N C -1.416 174.067 175.510 -0.045 0.000 1.083 103 N CA -0.259 52.790 53.050 -0.003 0.000 0.951 103 N CB 1.759 40.255 38.487 0.014 0.000 1.164 103 N HN 0.379 nan 8.380 nan 0.000 0.480 104 T N 1.587 116.055 114.554 -0.143 0.000 3.097 104 T HA 0.360 4.710 4.350 0.000 0.000 0.332 104 T C -1.722 172.812 174.700 -0.277 0.000 1.269 104 T CA -0.539 61.473 62.100 -0.147 0.000 1.076 104 T CB 0.026 68.829 68.868 -0.107 0.000 1.209 104 T HN 0.332 nan 8.240 nan 0.000 0.474 105 Y N 2.256 122.431 120.300 -0.209 0.000 2.453 105 Y HA 0.760 5.311 4.550 0.000 0.000 0.326 105 Y C -0.445 175.303 175.900 -0.252 0.000 1.186 105 Y CA -0.634 57.379 58.100 -0.144 0.000 1.200 105 Y CB 1.288 39.651 38.460 -0.163 0.000 1.247 105 Y HN 0.644 nan 8.280 nan 0.000 0.482 106 Y N 1.001 121.327 120.300 0.043 0.000 2.553 106 Y HA 0.636 5.186 4.550 0.000 0.000 0.347 106 Y C -1.015 174.899 175.900 0.024 0.000 1.019 106 Y CA -1.294 56.822 58.100 0.027 0.000 1.032 106 Y CB 2.032 40.498 38.460 0.011 0.000 1.284 106 Y HN 0.433 nan 8.280 nan 0.000 0.466 107 L N 2.810 124.147 121.223 0.188 0.000 2.491 107 L HA 0.410 4.750 4.340 0.000 0.000 0.267 107 L C -0.868 176.075 176.870 0.123 0.000 0.971 107 L CA -0.393 54.526 54.840 0.132 0.000 0.857 107 L CB 0.888 42.997 42.059 0.083 0.000 1.226 107 L HN 0.906 nan 8.230 nan 0.000 0.408 108 N N 3.594 122.368 118.700 0.123 0.000 2.740 108 N HA -0.208 4.532 4.740 0.000 0.000 0.248 108 N C 0.812 176.383 175.510 0.102 0.000 1.062 108 N CA 1.230 54.339 53.050 0.099 0.000 0.704 108 N CB -0.780 37.751 38.487 0.073 0.000 0.968 108 N HN 1.099 nan 8.380 nan 0.000 0.547 109 G N -2.696 106.189 108.800 0.141 0.000 2.176 109 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 109 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 109 G C -0.033 174.997 174.900 0.217 0.000 0.979 109 G CA 0.319 45.514 45.100 0.159 0.000 0.641 109 G HN 0.542 nan 8.290 nan 0.000 0.530 110 S N 2.820 118.630 115.700 0.185 0.000 2.473 110 S HA 0.658 5.129 4.470 0.000 0.000 0.307 110 S C -2.260 172.354 174.600 0.024 0.000 1.094 110 S CA -1.012 57.254 58.200 0.111 0.000 1.070 110 S CB 2.801 66.033 63.200 0.054 0.000 1.019 110 S HN 0.306 nan 8.310 nan 0.000 0.480 111 P HA 0.172 nan 4.420 nan 0.000 0.266 111 P C -0.674 176.523 177.300 -0.172 0.000 1.195 111 P CA 0.040 62.921 63.100 -0.364 0.000 0.768 111 P CB 0.734 32.243 31.700 -0.318 0.000 0.838 112 V N 3.051 122.871 119.914 -0.157 0.000 3.204 112 V HA 0.359 4.480 4.120 0.000 0.000 0.298 112 V C -0.237 175.812 176.094 -0.075 0.000 1.328 112 V CA -1.238 61.014 62.300 -0.080 0.000 1.035 112 V CB 2.586 34.382 31.823 -0.044 0.000 1.095 112 V HN 0.547 nan 8.190 nan 0.000 0.442 113 R N 2.223 122.670 120.500 -0.088 0.000 2.643 113 R HA 0.259 4.599 4.340 0.000 0.000 0.270 113 R C 1.131 177.281 176.300 -0.251 0.000 1.061 113 R CA 0.279 56.302 56.100 -0.129 0.000 1.107 113 R CB 0.657 30.898 30.300 -0.098 0.000 0.999 113 R HN 0.858 nan 8.270 nan 0.000 0.460 114 L N 3.598 124.552 121.223 -0.448 0.000 2.042 114 L HA -0.220 4.120 4.340 0.000 0.000 0.210 114 L C 2.304 178.966 176.870 -0.348 0.000 1.076 114 L CA 1.770 56.172 54.840 -0.731 0.000 0.749 114 L CB -0.275 41.264 42.059 -0.868 0.000 0.893 114 L HN 0.764 nan 8.230 nan 0.000 0.432 115 K N -0.188 120.081 120.400 -0.219 0.000 2.113 115 K HA -0.259 4.061 4.320 0.000 0.000 0.208 115 K C 1.603 178.148 176.600 -0.092 0.000 1.047 115 K CA 2.021 58.232 56.287 -0.126 0.000 0.928 115 K CB -0.177 32.268 32.500 -0.092 0.000 0.716 115 K HN 0.487 nan 8.250 nan 0.000 0.446 116 D N 0.450 120.792 120.400 -0.097 0.000 2.178 116 D HA -0.154 4.486 4.640 0.000 0.000 0.201 116 D C 1.937 178.225 176.300 -0.021 0.000 0.980 116 D CA 1.002 54.968 54.000 -0.057 0.000 0.842 116 D CB -0.012 40.755 40.800 -0.056 0.000 0.948 116 D HN 0.211 nan 8.370 nan 0.000 0.472 117 I N 1.204 121.749 120.570 -0.042 0.000 2.163 117 I HA -0.189 3.981 4.170 0.000 0.000 0.240 117 I C 2.537 178.757 176.117 0.172 0.000 1.081 117 I CA 0.965 62.291 61.300 0.044 0.000 1.353 117 I CB -0.139 37.799 38.000 -0.103 0.000 1.054 117 I HN -0.139 nan 8.210 nan 0.000 0.407 118 R N 0.356 120.901 120.500 0.074 0.000 2.096 118 R HA -0.209 4.132 4.340 0.000 0.000 0.240 118 R C 1.898 178.240 176.300 0.071 0.000 1.139 118 R CA 1.882 58.031 56.100 0.081 0.000 0.952 118 R CB -0.718 29.575 30.300 -0.011 0.000 0.854 118 R HN 0.403 nan 8.270 nan 0.000 0.436 119 D N 0.012 120.426 120.400 0.024 0.000 2.097 119 D HA -0.160 4.480 4.640 0.000 0.000 0.195 119 D C 1.870 178.154 176.300 -0.026 0.000 0.989 119 D CA 1.015 55.009 54.000 -0.010 0.000 0.827 119 D CB -0.291 40.491 40.800 -0.030 0.000 0.966 119 D HN -0.021 nan 8.370 nan 0.000 0.456 120 R N -0.040 120.451 120.500 -0.016 0.000 2.200 120 R HA -0.074 4.266 4.340 0.000 0.000 0.234 120 R C 0.055 176.104 176.300 -0.419 0.000 1.127 120 R CA 0.685 56.677 56.100 -0.180 0.000 0.989 120 R CB -0.521 29.686 30.300 -0.154 0.000 0.869 120 R HN 0.094 nan 8.270 nan 0.000 0.459 121 F N -0.493 119.400 119.950 -0.095 0.000 2.438 121 F HA 0.474 5.001 4.527 0.000 0.000 0.315 121 F C 1.029 176.736 175.800 -0.155 0.000 1.258 121 F CA -0.309 57.600 58.000 -0.151 0.000 1.180 121 F CB 0.525 39.427 39.000 -0.163 0.000 1.412 121 F HN 0.006 nan 8.300 nan 0.000 0.544 122 A N 1.461 124.252 122.820 -0.048 0.000 1.823 122 A HA 0.040 4.360 4.320 0.000 0.000 0.214 122 A C 2.138 179.700 177.584 -0.037 0.000 1.227 122 A CA 1.251 53.261 52.037 -0.045 0.000 0.616 122 A CB -1.218 17.748 19.000 -0.056 0.000 0.874 122 A HN 0.603 nan 8.150 nan 0.000 0.455 123 G N 0.433 109.215 108.800 -0.029 0.000 3.263 123 G HA2 0.409 4.369 3.960 0.000 0.000 0.246 123 G HA3 0.409 4.369 3.960 0.000 0.000 0.246 123 G C 0.239 175.155 174.900 0.027 0.000 0.982 123 G CA 0.786 45.893 45.100 0.010 0.000 1.897 123 G HN 0.979 nan 8.290 nan 0.000 0.624 124 T N -4.330 110.197 114.554 -0.044 0.000 2.868 124 T HA 0.532 4.882 4.350 0.000 0.000 0.306 124 T C 1.220 175.615 174.700 -0.508 0.000 1.224 124 T CA 0.085 62.048 62.100 -0.229 0.000 1.012 124 T CB 1.702 70.405 68.868 -0.276 0.000 1.221 124 T HN 0.114 nan 8.240 nan 0.000 0.499 125 G N 0.531 108.625 108.800 -1.178 0.000 2.471 125 G HA2 0.124 4.084 3.960 0.000 0.000 0.219 125 G HA3 0.124 4.084 3.960 0.000 0.000 0.219 125 G C 0.710 174.937 174.900 -1.122 0.000 1.125 125 G CA -0.100 44.193 45.100 -1.345 0.000 0.775 125 G HN 0.819 nan 8.290 nan 0.000 0.548 126 L N 0.873 121.427 121.223 -1.114 0.000 2.667 126 L HA 0.213 4.554 4.340 0.000 0.000 0.278 126 L C 1.724 177.896 176.870 -1.162 0.000 1.217 126 L CA 0.958 54.943 54.840 -1.425 0.000 0.935 126 L CB -0.089 41.074 42.059 -1.493 0.000 1.193 126 L HN 0.399 nan 8.230 nan 0.000 0.493 127 G N 1.904 109.923 108.800 -1.301 0.000 2.659 127 G HA2 -0.317 3.644 3.960 0.000 0.000 0.212 127 G HA3 -0.317 3.644 3.960 0.000 0.000 0.212 127 G C 0.527 175.166 174.900 -0.435 0.000 1.226 127 G CA 0.474 45.290 45.100 -0.472 0.000 0.739 127 G HN 0.600 nan 8.290 nan 0.000 0.528 128 V N -0.637 118.965 119.914 -0.520 0.000 2.620 128 V HA 0.357 4.477 4.120 0.000 0.000 0.194 128 V C 2.227 178.205 176.094 -0.195 0.000 1.155 128 V CA 2.228 64.370 62.300 -0.263 0.000 1.265 128 V CB -0.878 30.843 31.823 -0.170 0.000 0.841 128 V HN 0.513 nan 8.190 nan 0.000 0.488 129 D N -1.463 118.844 120.400 -0.155 0.000 2.354 129 D HA -0.001 4.639 4.640 0.000 0.000 0.209 129 D C 0.542 176.903 176.300 0.102 0.000 1.015 129 D CA -0.196 53.823 54.000 0.031 0.000 0.867 129 D CB -0.272 40.577 40.800 0.082 0.000 0.933 129 D HN 0.484 nan 8.370 nan 0.000 0.520 130 F N 0.740 120.571 119.950 -0.199 0.000 2.695 130 F HA -0.249 4.279 4.527 0.000 0.000 0.305 130 F C 0.401 176.046 175.800 -0.257 0.000 1.044 130 F CA -0.037 57.773 58.000 -0.318 0.000 1.049 130 F CB -2.543 36.339 39.000 -0.195 0.000 1.267 130 F HN 0.146 nan 8.300 nan 0.000 0.828 131 Y N -2.450 117.792 120.300 -0.096 0.000 2.546 131 Y HA 0.195 4.745 4.550 0.000 0.000 0.287 131 Y C 1.588 177.332 175.900 -0.261 0.000 1.158 131 Y CA 0.620 58.666 58.100 -0.090 0.000 1.307 131 Y CB -0.782 37.643 38.460 -0.058 0.000 1.036 131 Y HN 0.168 nan 8.280 nan 0.000 0.532 132 S N 0.984 116.302 115.700 -0.636 0.000 2.428 132 S HA 0.074 4.545 4.470 0.000 0.000 0.230 132 S C 0.702 175.046 174.600 -0.427 0.000 1.014 132 S CA 0.328 57.966 58.200 -0.937 0.000 0.957 132 S CB -0.138 62.493 63.200 -0.949 0.000 0.784 132 S HN 0.265 nan 8.310 nan 0.000 0.499 133 I N 3.014 123.504 120.570 -0.133 0.000 2.301 133 I HA 0.354 4.525 4.170 0.000 0.000 0.292 133 I C -0.497 175.666 176.117 0.077 0.000 1.046 133 I CA -0.328 60.990 61.300 0.031 0.000 1.282 133 I CB 0.242 38.263 38.000 0.036 0.000 1.409 133 I HN -0.083 nan 8.210 nan 0.000 0.484 134 V N 5.638 125.637 119.914 0.143 0.000 2.540 134 V HA 0.829 4.949 4.120 0.000 0.000 0.302 134 V C 0.539 176.712 176.094 0.130 0.000 1.035 134 V CA -0.443 61.951 62.300 0.157 0.000 0.873 134 V CB 1.969 33.933 31.823 0.235 0.000 0.992 134 V HN 0.924 nan 8.190 nan 0.000 0.428 135 G N 1.761 110.615 108.800 0.091 0.000 2.788 135 G HA2 0.473 4.434 3.960 0.000 0.000 0.293 135 G HA3 0.473 4.434 3.960 0.000 0.000 0.293 135 G C 0.205 175.130 174.900 0.042 0.000 1.305 135 G CA -0.311 44.829 45.100 0.067 0.000 1.005 135 G HN 0.525 nan 8.290 nan 0.000 0.496 136 Q N -0.212 119.603 119.800 0.025 0.000 2.217 136 Q HA -0.065 4.275 4.340 0.000 0.000 0.209 136 Q C 2.249 178.253 176.000 0.007 0.000 0.988 136 Q CA 2.854 58.659 55.803 0.003 0.000 0.878 136 Q CB -0.758 27.980 28.738 0.002 0.000 0.909 136 Q HN 0.645 nan 8.270 nan 0.000 0.424 137 G N -0.456 108.355 108.800 0.019 0.000 2.484 137 G HA2 -0.310 3.651 3.960 0.000 0.000 0.215 137 G HA3 -0.310 3.651 3.960 0.000 0.000 0.215 137 G C 1.194 176.108 174.900 0.023 0.000 1.219 137 G CA 0.821 45.933 45.100 0.020 0.000 0.791 137 G HN 0.417 nan 8.290 nan 0.000 0.550 138 Q N 0.150 119.971 119.800 0.036 0.000 2.197 138 Q HA -0.083 4.257 4.340 0.000 0.000 0.207 138 Q C 2.530 178.549 176.000 0.031 0.000 0.984 138 Q CA 0.969 56.798 55.803 0.044 0.000 0.869 138 Q CB -0.296 28.485 28.738 0.072 0.000 0.906 138 Q HN 0.437 nan 8.270 nan 0.000 0.426 139 I N 0.892 121.472 120.570 0.018 0.000 2.163 139 I HA -0.253 3.917 4.170 0.000 0.000 0.243 139 I C 1.255 177.368 176.117 -0.008 0.000 1.085 139 I CA 1.551 62.848 61.300 -0.006 0.000 1.347 139 I CB -1.124 36.854 38.000 -0.036 0.000 1.044 139 I HN 0.240 nan 8.210 nan 0.000 0.408 140 D N 0.581 120.978 120.400 -0.005 0.000 2.144 140 D HA -0.142 4.499 4.640 0.000 0.000 0.200 140 D C 2.305 178.605 176.300 -0.000 0.000 0.978 140 D CA 1.007 55.005 54.000 -0.004 0.000 0.833 140 D CB -0.296 40.503 40.800 -0.002 0.000 0.961 140 D HN 0.236 nan 8.370 nan 0.000 0.470 141 R N -0.084 120.420 120.500 0.006 0.000 2.280 141 R HA 0.102 4.442 4.340 0.000 0.000 0.207 141 R C 1.626 177.927 176.300 0.003 0.000 1.043 141 R CA 0.304 56.408 56.100 0.007 0.000 1.006 141 R CB 0.193 30.502 30.300 0.015 0.000 0.885 141 R HN 0.198 nan 8.270 nan 0.000 0.467 142 I N -0.701 119.869 120.570 0.001 0.000 3.035 142 I HA -0.054 4.116 4.170 0.000 0.000 0.271 142 I C 1.586 177.689 176.117 -0.024 0.000 1.190 142 I CA 0.820 62.116 61.300 -0.007 0.000 1.472 142 I CB -0.039 37.963 38.000 0.003 0.000 1.116 142 I HN -0.075 nan 8.210 nan 0.000 0.443 143 V N 1.117 121.019 119.914 -0.019 0.000 3.217 143 V HA -0.065 4.055 4.120 0.000 0.000 0.264 143 V C 0.963 177.044 176.094 -0.022 0.000 1.135 143 V CA 1.188 63.473 62.300 -0.024 0.000 1.142 143 V CB -0.833 30.983 31.823 -0.011 0.000 0.754 143 V HN 0.467 nan 8.190 nan 0.000 0.484 144 N N -0.158 118.532 118.700 -0.016 0.000 2.351 144 N HA 0.462 5.202 4.740 0.000 0.000 0.254 144 N C 0.177 175.679 175.510 -0.013 0.000 1.241 144 N CA 0.014 53.057 53.050 -0.013 0.000 0.883 144 N CB 0.993 39.477 38.487 -0.006 0.000 1.202 144 N HN 0.394 nan 8.380 nan 0.000 0.512 1024 Q N 1.413 121.526 119.800 0.522 0.000 2.217 1024 Q HA -0.216 4.124 4.340 0.000 0.000 0.209 1024 Q C 1.819 177.910 176.000 0.152 0.000 0.988 1024 Q CA 2.604 58.605 55.803 0.330 0.000 0.878 1024 Q CB -0.237 28.588 28.738 0.145 0.000 0.909 1024 Q HN 0.494 nan 8.270 nan 0.000 0.424 1025 R N -0.295 120.265 120.500 0.099 0.000 2.115 1025 R HA -0.064 4.276 4.340 0.000 0.000 0.226 1025 R C 2.282 178.586 176.300 0.006 0.000 1.100 1025 R CA 1.186 57.308 56.100 0.036 0.000 0.980 1025 R CB -0.214 30.104 30.300 0.029 0.000 0.875 1025 R HN 0.111 nan 8.270 nan 0.000 0.445 1026 V N 1.502 121.406 119.914 -0.017 0.000 2.270 1026 V HA -0.261 3.859 4.120 0.000 0.000 0.245 1026 V C 2.001 178.071 176.094 -0.040 0.000 1.043 1026 V CA 2.091 64.357 62.300 -0.058 0.000 1.014 1026 V CB -0.723 30.996 31.823 -0.173 0.000 0.645 1026 V HN 0.426 nan 8.190 nan 0.000 0.447 1027 N N -0.256 118.390 118.700 -0.090 0.000 2.166 1027 N HA -0.236 4.504 4.740 0.000 0.000 0.186 1027 N C 1.982 177.541 175.510 0.082 0.000 1.019 1027 N CA 1.346 54.394 53.050 -0.003 0.000 0.856 1027 N CB -0.002 38.489 38.487 0.008 0.000 0.993 1027 N HN 0.586 nan 8.380 nan 0.000 0.426 1028 E N -0.382 119.841 120.200 0.039 0.000 2.072 1028 E HA -0.101 4.249 4.350 0.000 0.000 0.191 1028 E C 1.653 178.204 176.600 -0.081 0.000 0.985 1028 E CA 0.934 57.334 56.400 0.001 0.000 0.801 1028 E CB 0.074 29.775 29.700 0.001 0.000 0.750 1028 E HN 0.251 nan 8.360 nan 0.000 0.452 1029 S N -0.211 115.415 115.700 -0.123 0.000 2.387 1029 S HA -0.084 4.386 4.470 0.000 0.000 0.226 1029 S C 1.397 175.726 174.600 -0.452 0.000 1.026 1029 S CA 0.487 58.463 58.200 -0.374 0.000 0.972 1029 S CB -0.289 62.734 63.200 -0.294 0.000 0.814 1029 S HN 0.360 nan 8.310 nan 0.000 0.477 1030 F N 3.295 123.118 119.950 -0.211 0.000 2.126 1030 F HA -0.162 4.365 4.527 0.000 0.000 0.299 1030 F C 1.937 177.713 175.800 -0.039 0.000 1.096 1030 F CA 1.621 59.594 58.000 -0.046 0.000 1.255 1030 F CB -0.749 38.247 39.000 -0.007 0.000 0.997 1030 F HN 0.194 nan 8.300 nan 0.000 0.479 1031 N N 0.251 118.882 118.700 -0.115 0.000 2.058 1031 N HA -0.230 4.510 4.740 0.000 0.000 0.191 1031 N C 2.184 177.584 175.510 -0.184 0.000 1.037 1031 N CA 1.736 54.693 53.050 -0.155 0.000 0.848 1031 N CB -0.372 38.092 38.487 -0.037 0.000 1.021 1031 N HN 0.261 nan 8.380 nan 0.000 0.422 1032 R N -1.134 119.232 120.500 -0.223 0.000 2.103 1032 R HA -0.154 4.186 4.340 0.000 0.000 0.242 1032 R C 1.601 177.857 176.300 -0.073 0.000 1.142 1032 R CA 1.676 57.660 56.100 -0.193 0.000 0.960 1032 R CB -0.330 29.790 30.300 -0.300 0.000 0.858 1032 R HN 0.265 nan 8.270 nan 0.000 0.439 1033 F N 0.385 120.282 119.950 -0.089 0.000 2.206 1033 F HA -0.107 4.420 4.527 0.000 0.000 0.298 1033 F C 2.203 177.915 175.800 -0.146 0.000 1.090 1033 F CA 0.419 58.363 58.000 -0.094 0.000 1.323 1033 F CB -0.494 38.489 39.000 -0.029 0.000 1.028 1033 F HN 0.007 nan 8.300 nan 0.000 0.492 1034 I N -0.793 119.745 120.570 -0.054 0.000 2.315 1034 I HA -0.223 3.947 4.170 0.000 0.000 0.248 1034 I C 2.359 178.543 176.117 0.111 0.000 1.117 1034 I CA 1.063 62.348 61.300 -0.026 0.000 1.404 1034 I CB -1.507 36.359 38.000 -0.224 0.000 1.071 1034 I HN 0.056 nan 8.210 nan 0.000 0.419 1035 S N 1.126 116.845 115.700 0.032 0.000 2.356 1035 S HA -0.155 4.315 4.470 0.000 0.000 0.223 1035 S C 1.990 176.586 174.600 -0.006 0.000 1.032 1035 S CA 1.059 59.289 58.200 0.050 0.000 1.005 1035 S CB -0.475 62.738 63.200 0.022 0.000 0.867 1035 S HN 0.344 nan 8.310 nan 0.000 0.449 1036 L N 1.906 123.104 121.223 -0.042 0.000 2.042 1036 L HA -0.034 4.306 4.340 0.000 0.000 0.210 1036 L C 1.945 178.593 176.870 -0.370 0.000 1.076 1036 L CA 1.602 56.349 54.840 -0.156 0.000 0.749 1036 L CB -0.708 41.322 42.059 -0.048 0.000 0.893 1036 L HN 0.285 nan 8.230 nan 0.000 0.432 1037 L N -1.624 119.418 121.223 -0.302 0.000 2.017 1037 L HA -0.195 4.145 4.340 0.000 0.000 0.208 1037 L C 1.676 178.087 176.870 -0.765 0.000 1.073 1037 L CA 1.425 55.928 54.840 -0.562 0.000 0.745 1037 L CB -0.318 41.371 42.059 -0.616 0.000 0.894 1037 L HN 0.231 nan 8.230 nan 0.000 0.432 1038 F N -2.474 117.351 119.950 -0.209 0.000 2.653 1038 F HA 0.224 4.751 4.527 0.000 0.000 0.304 1038 F C 0.001 175.861 175.800 0.101 0.000 1.092 1038 F CA -0.542 57.419 58.000 -0.065 0.000 1.279 1038 F CB 0.096 39.089 39.000 -0.011 0.000 1.044 1038 F HN -0.168 nan 8.300 nan 0.000 0.564 1039 F N 0.827 120.850 119.950 0.123 0.000 3.071 1039 F HA -0.128 4.399 4.527 0.000 0.000 0.295 1039 F C 1.197 177.051 175.800 0.091 0.000 0.919 1039 F CA 0.662 58.715 58.000 0.088 0.000 1.050 1039 F CB -1.416 37.631 39.000 0.079 0.000 1.040 1039 F HN 0.241 nan 8.300 nan 0.000 0.692 1040 G N -1.984 106.941 108.800 0.208 0.000 3.259 1040 G HA2 0.237 4.197 3.960 0.000 0.000 0.217 1040 G HA3 0.237 4.197 3.960 0.000 0.000 0.217 1040 G C 0.930 175.884 174.900 0.091 0.000 0.993 1040 G CA -0.060 45.126 45.100 0.144 0.000 0.836 1040 G HN 1.001 nan 8.290 nan 0.000 0.514 1041 G N -0.033 108.820 108.800 0.089 0.000 2.394 1041 G HA2 0.464 4.424 3.960 0.000 0.000 0.256 1041 G HA3 0.464 4.424 3.960 0.000 0.000 0.256 1041 G C -0.046 174.855 174.900 0.002 0.000 1.504 1041 G CA 0.774 45.883 45.100 0.015 0.000 1.051 1041 G HN 0.526 nan 8.290 nan 0.000 0.550 1042 E N -2.488 117.694 120.200 -0.029 0.000 2.412 1042 E HA 0.527 4.877 4.350 0.000 0.000 0.279 1042 E C -0.860 175.718 176.600 -0.037 0.000 0.984 1042 E CA -0.787 55.599 56.400 -0.023 0.000 0.788 1042 E CB 2.108 31.807 29.700 -0.002 0.000 1.277 1042 E HN 0.698 nan 8.360 nan 0.000 0.455 1043 G N 1.142 109.928 108.800 -0.023 0.000 2.617 1043 G HA2 0.673 4.633 3.960 0.000 0.000 0.306 1043 G HA3 0.673 4.633 3.960 0.000 0.000 0.306 1043 G C -1.048 174.009 174.900 0.262 0.000 1.360 1043 G CA -0.561 44.568 45.100 0.047 0.000 0.983 1043 G HN 0.234 nan 8.290 nan 0.000 0.496 1044 R N 1.064 121.770 120.500 0.342 0.000 2.686 1044 R HA 0.685 5.025 4.340 0.000 0.000 0.283 1044 R C -0.664 175.708 176.300 0.121 0.000 0.978 1044 R CA -0.682 55.549 56.100 0.219 0.000 0.897 1044 R CB 2.470 32.840 30.300 0.116 0.000 1.192 1044 R HN 0.384 nan 8.270 nan 0.000 0.457 1061 I N 1.687 122.240 120.570 -0.028 0.000 2.404 1061 I HA 0.411 4.581 4.170 0.000 0.000 0.293 1061 I C -0.320 175.831 176.117 0.056 0.000 0.992 1061 I CA -0.568 60.733 61.300 0.001 0.000 1.149 1061 I CB 2.008 40.014 38.000 0.009 0.000 1.315 1061 I HN 0.257 nan 8.210 nan 0.000 0.446 1062 S N 6.544 122.303 115.700 0.099 0.000 2.502 1062 S HA 0.646 5.116 4.470 0.000 0.000 0.304 1062 S C -0.518 174.140 174.600 0.096 0.000 1.097 1062 S CA -0.479 57.767 58.200 0.076 0.000 1.045 1062 S CB 1.465 64.698 63.200 0.055 0.000 1.019 1062 S HN 0.355 nan 8.310 nan 0.000 0.481 1063 I N 3.022 123.608 120.570 0.026 0.000 2.439 1063 I HA 0.401 4.572 4.170 0.000 0.000 0.285 1063 I C -0.151 175.896 176.117 -0.117 0.000 1.021 1063 I CA -0.418 60.853 61.300 -0.047 0.000 1.091 1063 I CB 1.509 39.454 38.000 -0.092 0.000 1.242 1063 I HN 0.360 nan 8.210 nan 0.000 0.439 1064 R N 6.221 126.654 120.500 -0.112 0.000 2.239 1064 R HA 0.400 4.740 4.340 0.000 0.000 0.332 1064 R C -0.566 175.640 176.300 -0.156 0.000 0.988 1064 R CA -0.714 55.322 56.100 -0.108 0.000 0.859 1064 R CB 0.931 31.202 30.300 -0.049 0.000 1.148 1064 R HN 0.426 nan 8.270 nan 0.000 0.482 1065 K N 4.904 125.183 120.400 -0.202 0.000 2.276 1065 K HA 0.125 4.445 4.320 0.000 0.000 0.259 1065 K C -1.478 175.090 176.600 -0.053 0.000 1.001 1065 K CA -1.273 54.900 56.287 -0.191 0.000 0.927 1065 K CB 0.446 32.833 32.500 -0.189 0.000 0.969 1065 K HN 0.349 nan 8.250 nan 0.000 0.490 1066 P HA -0.243 nan 4.420 nan 0.000 0.207 1066 P C 0.861 178.178 177.300 0.028 0.000 0.954 1066 P CA 1.848 64.976 63.100 0.046 0.000 0.990 1066 P CB -0.160 31.598 31.700 0.097 0.000 0.721 1067 G N -0.790 108.030 108.800 0.034 0.000 2.807 1067 G HA2 -0.099 3.862 3.960 0.000 0.000 0.207 1067 G HA3 -0.099 3.862 3.960 0.000 0.000 0.207 1067 G C 1.058 175.964 174.900 0.011 0.000 1.151 1067 G CA 0.068 45.182 45.100 0.023 0.000 0.800 1067 G HN 0.227 nan 8.290 nan 0.000 0.523 1068 R N -1.074 119.426 120.500 0.000 0.000 2.867 1068 R HA 0.611 4.951 4.340 0.000 0.000 0.227 1068 R C -0.323 175.969 176.300 -0.014 0.000 1.372 1068 R CA -0.891 55.203 56.100 -0.010 0.000 1.083 1068 R CB 0.904 31.190 30.300 -0.023 0.000 1.596 1068 R HN 0.092 nan 8.270 nan 0.000 0.522 1069 R N 0.058 120.548 120.500 -0.017 0.000 2.758 1069 R HA 0.144 4.484 4.340 0.000 0.000 0.265 1069 R C -0.738 175.548 176.300 -0.023 0.000 1.016 1069 R CA -0.529 55.562 56.100 -0.015 0.000 1.040 1069 R CB 0.918 31.213 30.300 -0.008 0.000 1.152 1069 R HN 0.447 nan 8.270 nan 0.000 0.503 1070 D N 0.739 121.130 120.400 -0.016 0.000 2.429 1070 D HA -0.050 4.591 4.640 0.000 0.000 0.233 1070 D C -0.790 175.498 176.300 -0.020 0.000 1.202 1070 D CA 1.411 55.401 54.000 -0.017 0.000 0.879 1070 D CB 0.575 41.373 40.800 -0.004 0.000 1.212 1070 D HN 0.286 nan 8.370 nan 0.000 0.465 1071 Q N 0.192 119.979 119.800 -0.021 0.000 2.472 1071 Q HA 0.302 4.642 4.340 0.000 0.000 0.281 1071 Q C -1.520 174.475 176.000 -0.007 0.000 0.997 1071 Q CA -0.927 54.864 55.803 -0.020 0.000 0.828 1071 Q CB 1.346 30.059 28.738 -0.042 0.000 1.443 1071 Q HN 0.117 nan 8.270 nan 0.000 0.390 1072 K N 1.641 122.041 120.400 -0.001 0.000 2.201 1072 K HA 0.197 4.517 4.320 0.000 0.000 0.278 1072 K C 0.595 177.201 176.600 0.011 0.000 1.027 1072 K CA -0.375 55.917 56.287 0.008 0.000 0.909 1072 K CB 1.019 33.523 32.500 0.007 0.000 1.062 1072 K HN 0.559 nan 8.250 nan 0.000 0.465 1073 L N 2.763 124.000 121.223 0.023 0.000 2.151 1073 L HA -0.277 4.063 4.340 0.000 0.000 0.215 1073 L C 1.871 178.754 176.870 0.023 0.000 1.084 1073 L CA 2.063 56.922 54.840 0.032 0.000 0.764 1073 L CB -0.933 41.152 42.059 0.044 0.000 0.891 1073 L HN 0.838 nan 8.230 nan 0.000 0.435 1074 S N -0.153 115.556 115.700 0.015 0.000 2.369 1074 S HA -0.158 4.312 4.470 0.000 0.000 0.225 1074 S C 1.525 176.132 174.600 0.012 0.000 1.043 1074 S CA 1.748 59.956 58.200 0.012 0.000 1.074 1074 S CB -0.557 62.648 63.200 0.009 0.000 0.962 1074 S HN 0.495 nan 8.310 nan 0.000 0.433 1075 L N 1.034 122.263 121.223 0.010 0.000 2.888 1075 L HA 0.511 4.851 4.340 0.000 0.000 0.237 1075 L C -0.179 176.697 176.870 0.011 0.000 1.288 1075 L CA 0.007 54.853 54.840 0.010 0.000 1.110 1075 L CB -1.770 40.293 42.059 0.006 0.000 1.441 1075 L HN 0.256 nan 8.230 nan 0.000 0.474 1076 L N 0.193 121.425 121.223 0.016 0.000 2.358 1076 L HA 0.548 4.889 4.340 0.000 0.000 0.268 1076 L C 1.047 177.936 176.870 0.032 0.000 1.032 1076 L CA 0.158 55.011 54.840 0.021 0.000 0.805 1076 L CB 1.841 43.916 42.059 0.027 0.000 1.253 1076 L HN 0.334 nan 8.230 nan 0.000 0.452 1077 S N 0.775 116.502 115.700 0.045 0.000 2.572 1077 S HA 0.157 4.627 4.470 0.000 0.000 0.262 1077 S C 1.243 175.867 174.600 0.039 0.000 1.375 1077 S CA 0.386 58.614 58.200 0.047 0.000 0.996 1077 S CB 0.558 63.797 63.200 0.065 0.000 0.892 1077 S HN 0.846 nan 8.310 nan 0.000 0.562 1078 G N 1.434 110.252 108.800 0.031 0.000 2.404 1078 G HA2 0.070 4.030 3.960 0.000 0.000 0.213 1078 G HA3 0.070 4.030 3.960 0.000 0.000 0.213 1078 G C 1.397 176.305 174.900 0.014 0.000 1.189 1078 G CA 0.558 45.670 45.100 0.021 0.000 0.796 1078 G HN 0.955 nan 8.290 nan 0.000 0.532 1079 G N 0.119 108.927 108.800 0.014 0.000 2.443 1079 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 1079 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 1079 G C 1.524 176.421 174.900 -0.005 0.000 1.131 1079 G CA 1.030 46.127 45.100 -0.005 0.000 0.775 1079 G HN 0.505 nan 8.290 nan 0.000 0.547 1080 E N 0.147 120.368 120.200 0.035 0.000 2.072 1080 E HA -0.010 4.341 4.350 0.000 0.000 0.190 1080 E C 2.436 179.086 176.600 0.084 0.000 0.982 1080 E CA 0.639 57.089 56.400 0.083 0.000 0.803 1080 E CB 0.035 29.826 29.700 0.151 0.000 0.755 1080 E HN 0.319 nan 8.360 nan 0.000 0.453 1081 K N 0.188 120.623 120.400 0.058 0.000 2.103 1081 K HA -0.170 4.151 4.320 0.000 0.000 0.207 1081 K C 2.101 178.715 176.600 0.023 0.000 1.048 1081 K CA 1.093 57.410 56.287 0.050 0.000 0.930 1081 K CB -0.137 32.381 32.500 0.031 0.000 0.716 1081 K HN 0.078 nan 8.250 nan 0.000 0.444 1082 A N 1.270 124.081 122.820 -0.014 0.000 1.883 1082 A HA -0.182 4.139 4.320 0.000 0.000 0.217 1082 A C 2.062 179.589 177.584 -0.095 0.000 1.186 1082 A CA 1.273 53.270 52.037 -0.067 0.000 0.624 1082 A CB -0.551 18.391 19.000 -0.096 0.000 0.822 1082 A HN 0.117 nan 8.150 nan 0.000 0.444 1083 L N -0.325 120.852 121.223 -0.076 0.000 1.970 1083 L HA -0.164 4.176 4.340 0.000 0.000 0.212 1083 L C 2.731 179.593 176.870 -0.013 0.000 1.071 1083 L CA 2.199 56.987 54.840 -0.087 0.000 0.751 1083 L CB -0.841 41.157 42.059 -0.102 0.000 0.889 1083 L HN 0.353 nan 8.230 nan 0.000 0.432 1084 V N -0.592 119.372 119.914 0.084 0.000 2.568 1084 V HA -0.167 3.953 4.120 0.000 0.000 0.253 1084 V C 2.239 178.446 176.094 0.187 0.000 1.072 1084 V CA 1.991 64.401 62.300 0.183 0.000 1.084 1084 V CB -0.939 31.038 31.823 0.256 0.000 0.676 1084 V HN 0.492 nan 8.190 nan 0.000 0.469 1085 G N 0.044 108.886 108.800 0.070 0.000 2.421 1085 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 1085 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 1085 G C 1.540 176.421 174.900 -0.032 0.000 1.171 1085 G CA 1.155 46.270 45.100 0.024 0.000 0.775 1085 G HN 0.542 nan 8.290 nan 0.000 0.543 1086 L N 0.785 121.928 121.223 -0.133 0.000 2.079 1086 L HA -0.092 4.249 4.340 0.000 0.000 0.210 1086 L C 3.399 180.079 176.870 -0.316 0.000 1.081 1086 L CA 0.984 55.627 54.840 -0.327 0.000 0.752 1086 L CB -0.332 41.493 42.059 -0.391 0.000 0.896 1086 L HN 0.316 nan 8.230 nan 0.000 0.433 1087 A N -0.269 122.539 122.820 -0.019 0.000 1.933 1087 A HA -0.203 4.117 4.320 0.000 0.000 0.218 1087 A C 2.305 180.145 177.584 0.426 0.000 1.175 1087 A CA 1.426 53.586 52.037 0.204 0.000 0.628 1087 A CB -0.627 18.491 19.000 0.196 0.000 0.814 1087 A HN 0.393 nan 8.150 nan 0.000 0.444 1088 L N -0.785 120.668 121.223 0.383 0.000 2.027 1088 L HA -0.108 4.232 4.340 0.000 0.000 0.206 1088 L C 2.535 179.514 176.870 0.181 0.000 1.074 1088 L CA 1.556 56.574 54.840 0.297 0.000 0.745 1088 L CB -0.272 41.829 42.059 0.070 0.000 0.898 1088 L HN 0.551 nan 8.230 nan 0.000 0.433 1089 L N -0.984 120.280 121.223 0.069 0.000 2.012 1089 L HA -0.305 4.035 4.340 0.000 0.000 0.210 1089 L C 2.553 179.528 176.870 0.174 0.000 1.073 1089 L CA 1.647 56.520 54.840 0.055 0.000 0.748 1089 L CB -0.338 41.681 42.059 -0.067 0.000 0.891 1089 L HN 0.141 nan 8.230 nan 0.000 0.431 1090 F N 0.280 120.303 119.950 0.121 0.000 2.161 1090 F HA -0.188 4.339 4.527 0.000 0.000 0.300 1090 F C 2.638 178.620 175.800 0.305 0.000 1.089 1090 F CA 0.871 58.927 58.000 0.092 0.000 1.282 1090 F CB -1.432 37.466 39.000 -0.171 0.000 1.010 1090 F HN 0.186 nan 8.300 nan 0.000 0.485 1091 A N 0.017 123.198 122.820 0.601 0.000 1.898 1091 A HA -0.105 4.216 4.320 0.000 0.000 0.216 1091 A C 2.260 179.980 177.584 0.228 0.000 1.181 1091 A CA 1.099 53.403 52.037 0.444 0.000 0.620 1091 A CB -1.084 18.157 19.000 0.401 0.000 0.819 1091 A HN 0.356 nan 8.150 nan 0.000 0.442 1092 L N -0.783 120.544 121.223 0.173 0.000 2.450 1092 L HA -0.109 4.232 4.340 0.000 0.000 0.224 1092 L C 2.347 179.275 176.870 0.097 0.000 1.149 1092 L CA 0.611 55.503 54.840 0.087 0.000 0.816 1092 L CB -0.445 41.649 42.059 0.060 0.000 0.932 1092 L HN 0.433 nan 8.230 nan 0.000 0.449 1093 M N -0.753 118.931 119.600 0.141 0.000 2.629 1093 M HA -0.181 4.299 4.480 0.000 0.000 0.257 1093 M C 1.743 178.105 176.300 0.103 0.000 1.071 1093 M CA 0.955 56.325 55.300 0.117 0.000 1.077 1093 M CB -0.117 32.489 32.600 0.009 0.000 1.423 1093 M HN 0.101 nan 8.290 nan 0.000 0.508 1094 E N 1.022 121.275 120.200 0.089 0.000 2.208 1094 E HA -0.089 4.261 4.350 0.000 0.000 0.193 1094 E C 1.461 178.081 176.600 0.033 0.000 0.988 1094 E CA 0.870 57.307 56.400 0.060 0.000 0.828 1094 E CB 0.036 29.766 29.700 0.050 0.000 0.763 1094 E HN 0.721 nan 8.360 nan 0.000 0.478 1095 I N -3.905 116.673 120.570 0.012 0.000 4.154 1095 I HA 0.327 4.497 4.170 0.000 0.000 0.334 1095 I C -0.040 176.026 176.117 -0.085 0.000 1.371 1095 I CA -0.212 61.073 61.300 -0.025 0.000 1.110 1095 I CB 0.570 38.550 38.000 -0.034 0.000 1.085 1095 I HN -0.212 nan 8.210 nan 0.000 0.398 1096 K N 2.572 122.937 120.400 -0.059 0.000 3.022 1096 K HA 0.454 4.774 4.320 0.000 0.000 0.178 1096 K C -2.585 174.133 176.600 0.196 0.000 1.089 1096 K CA -1.616 54.562 56.287 -0.182 0.000 0.916 1096 K CB 0.903 33.268 32.500 -0.226 0.000 1.159 1096 K HN 0.104 nan 8.250 nan 0.000 0.592 1097 P HA 0.049 nan 4.420 nan 0.000 0.270 1097 P C -0.514 176.948 177.300 0.270 0.000 1.223 1097 P CA -0.046 63.177 63.100 0.206 0.000 0.785 1097 P CB 0.964 32.727 31.700 0.105 0.000 0.923 1098 S N 0.709 116.515 115.700 0.176 0.000 2.608 1098 S HA 0.295 4.766 4.470 0.000 0.000 0.285 1098 S C -2.222 172.379 174.600 0.002 0.000 1.108 1098 S CA -0.902 57.302 58.200 0.006 0.000 0.858 1098 S CB 0.523 63.627 63.200 -0.159 0.000 1.077 1098 S HN 0.236 nan 8.310 nan 0.000 0.450 1099 P HA 0.090 nan 4.420 nan 0.000 0.215 1099 P C 0.288 177.664 177.300 0.126 0.000 1.157 1099 P CA 1.386 64.536 63.100 0.082 0.000 0.868 1099 P CB -0.246 31.584 31.700 0.218 0.000 0.788 1100 F N -2.839 117.123 119.950 0.019 0.000 2.629 1100 F HA 0.730 5.257 4.527 0.000 0.000 0.316 1100 F C -1.301 174.479 175.800 -0.032 0.000 1.081 1100 F CA -2.214 55.757 58.000 -0.048 0.000 0.954 1100 F CB 0.603 39.544 39.000 -0.097 0.000 1.337 1100 F HN -0.309 nan 8.300 nan 0.000 0.474 1101 Y N 0.864 121.212 120.300 0.081 0.000 2.477 1101 Y HA 0.686 5.237 4.550 0.000 0.000 0.347 1101 Y C -1.007 175.082 175.900 0.315 0.000 0.981 1101 Y CA -1.165 56.996 58.100 0.103 0.000 1.033 1101 Y CB 2.508 40.946 38.460 -0.038 0.000 1.245 1101 Y HN 0.631 nan 8.280 nan 0.000 0.455 1102 V N 5.669 125.821 119.914 0.397 0.000 2.417 1102 V HA 0.385 4.505 4.120 0.000 0.000 0.291 1102 V C -0.547 175.759 176.094 0.352 0.000 1.024 1102 V CA -0.825 61.683 62.300 0.347 0.000 0.861 1102 V CB 1.385 33.357 31.823 0.247 0.000 0.985 1102 V HN 0.534 nan 8.190 nan 0.000 0.436 1103 L N 4.124 125.565 121.223 0.364 0.000 2.283 1103 L HA 0.468 4.809 4.340 0.000 0.000 0.281 1103 L C -0.346 176.659 176.870 0.224 0.000 1.033 1103 L CA -0.383 54.647 54.840 0.316 0.000 0.848 1103 L CB 1.217 43.508 42.059 0.387 0.000 1.226 1103 L HN 0.544 nan 8.230 nan 0.000 0.429 1104 D N 5.228 125.730 120.400 0.170 0.000 2.441 1104 D HA 0.046 4.686 4.640 0.000 0.000 0.221 1104 D C 0.217 176.577 176.300 0.101 0.000 1.156 1104 D CA 0.054 54.131 54.000 0.129 0.000 0.896 1104 D CB 0.473 41.336 40.800 0.104 0.000 1.028 1104 D HN 0.351 nan 8.370 nan 0.000 0.509 1105 E N 2.315 122.583 120.200 0.112 0.000 2.210 1105 E HA -0.123 4.227 4.350 0.000 0.000 0.201 1105 E C 0.065 176.695 176.600 0.051 0.000 1.339 1105 E CA 0.296 56.755 56.400 0.099 0.000 0.699 1105 E CB -1.261 28.483 29.700 0.074 0.000 1.126 1105 E HN 0.302 nan 8.360 nan 0.000 0.355 1106 V N -0.004 119.921 119.914 0.019 0.000 3.249 1106 V HA 0.007 4.128 4.120 0.000 0.000 0.338 1106 V C 1.269 177.230 176.094 -0.223 0.000 1.363 1106 V CA 0.879 63.123 62.300 -0.093 0.000 1.205 1106 V CB -0.041 31.709 31.823 -0.123 0.000 1.164 1106 V HN 0.329 nan 8.190 nan 0.000 0.458 1107 D N -1.499 118.828 120.400 -0.122 0.000 2.535 1107 D HA 0.079 4.719 4.640 0.000 0.000 0.229 1107 D C 1.222 177.484 176.300 -0.063 0.000 1.238 1107 D CA 0.222 54.130 54.000 -0.154 0.000 0.824 1107 D CB 0.698 41.460 40.800 -0.063 0.000 1.045 1107 D HN 0.305 nan 8.370 nan 0.000 0.500 1108 S N 2.409 118.097 115.700 -0.021 0.000 2.354 1108 S HA -0.077 4.393 4.470 0.000 0.000 0.219 1108 S C -0.376 174.217 174.600 -0.012 0.000 1.035 1108 S CA 1.131 59.343 58.200 0.020 0.000 1.037 1108 S CB -1.286 61.934 63.200 0.034 0.000 0.956 1108 S HN 0.371 nan 8.310 nan 0.000 0.428 1109 P HA 0.066 nan 4.420 nan 0.000 0.231 1109 P C -0.324 176.952 177.300 -0.041 0.000 1.158 1109 P CA 0.523 63.603 63.100 -0.032 0.000 0.763 1109 P CB -0.151 31.525 31.700 -0.040 0.000 0.805 1110 L N 2.053 123.239 121.223 -0.062 0.000 2.281 1110 L HA 0.177 4.518 4.340 0.000 0.000 0.285 1110 L C 0.790 177.648 176.870 -0.019 0.000 1.074 1110 L CA -0.326 54.480 54.840 -0.057 0.000 0.817 1110 L CB 0.322 42.323 42.059 -0.097 0.000 1.168 1110 L HN -0.013 nan 8.230 nan 0.000 0.434 1111 D N 0.397 120.800 120.400 0.005 0.000 2.478 1111 D HA 0.139 4.780 4.640 0.000 0.000 0.269 1111 D C 0.497 176.827 176.300 0.051 0.000 1.232 1111 D CA -0.501 53.517 54.000 0.030 0.000 1.059 1111 D CB 0.678 41.510 40.800 0.053 0.000 1.104 1111 D HN 0.363 nan 8.370 nan 0.000 0.566 1112 D N -1.662 118.778 120.400 0.066 0.000 2.149 1112 D HA -0.198 4.442 4.640 0.000 0.000 0.198 1112 D C 1.383 177.779 176.300 0.160 0.000 0.990 1112 D CA 1.072 55.122 54.000 0.084 0.000 0.839 1112 D CB -0.309 40.530 40.800 0.065 0.000 0.948 1112 D HN 0.402 nan 8.370 nan 0.000 0.460 1113 Y N 1.700 122.007 120.300 0.013 0.000 2.184 1113 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 1113 Y C 1.858 177.764 175.900 0.011 0.000 1.129 1113 Y CA 1.095 59.206 58.100 0.019 0.000 1.144 1113 Y CB -0.499 37.978 38.460 0.028 0.000 0.995 1113 Y HN -0.068 nan 8.280 nan 0.000 0.513 1114 N N 0.474 119.157 118.700 -0.029 0.000 2.188 1114 N HA -0.132 4.608 4.740 0.000 0.000 0.184 1114 N C 1.995 177.470 175.510 -0.058 0.000 1.018 1114 N CA 1.267 54.224 53.050 -0.154 0.000 0.858 1114 N CB -0.563 37.861 38.487 -0.104 0.000 0.989 1114 N HN 0.437 nan 8.380 nan 0.000 0.426 1115 A N 1.188 124.021 122.820 0.021 0.000 1.908 1115 A HA -0.185 4.135 4.320 0.000 0.000 0.218 1115 A C 2.186 179.818 177.584 0.079 0.000 1.181 1115 A CA 1.694 53.778 52.037 0.078 0.000 0.627 1115 A CB -0.568 18.471 19.000 0.066 0.000 0.818 1115 A HN 0.249 nan 8.150 nan 0.000 0.445 1116 E N -0.136 120.101 120.200 0.062 0.000 2.204 1116 E HA -0.148 4.202 4.350 0.000 0.000 0.195 1116 E C 2.130 178.723 176.600 -0.013 0.000 0.990 1116 E CA 1.312 57.744 56.400 0.053 0.000 0.821 1116 E CB -0.147 29.634 29.700 0.134 0.000 0.750 1116 E HN 0.630 nan 8.360 nan 0.000 0.477 1117 R N -1.117 119.336 120.500 -0.077 0.000 2.075 1117 R HA -0.027 4.313 4.340 0.000 0.000 0.226 1117 R C 2.120 178.364 176.300 -0.094 0.000 1.114 1117 R CA 1.109 57.104 56.100 -0.174 0.000 0.972 1117 R CB -0.446 29.653 30.300 -0.336 0.000 0.869 1117 R HN 0.212 nan 8.270 nan 0.000 0.437 1118 F N 2.612 122.456 119.950 -0.176 0.000 2.161 1118 F HA -0.188 4.340 4.527 0.000 0.000 0.300 1118 F C 2.168 177.898 175.800 -0.117 0.000 1.089 1118 F CA 1.461 59.379 58.000 -0.137 0.000 1.282 1118 F CB -0.169 38.766 39.000 -0.109 0.000 1.010 1118 F HN -0.169 nan 8.300 nan 0.000 0.485 1119 K N 0.298 120.584 120.400 -0.191 0.000 2.057 1119 K HA -0.238 4.082 4.320 0.000 0.000 0.207 1119 K C 2.493 178.931 176.600 -0.270 0.000 1.049 1119 K CA 1.541 57.665 56.287 -0.271 0.000 0.931 1119 K CB -0.311 32.119 32.500 -0.116 0.000 0.714 1119 K HN 0.270 nan 8.250 nan 0.000 0.440 1120 R N 0.618 120.999 120.500 -0.200 0.000 2.115 1120 R HA -0.022 4.318 4.340 0.000 0.000 0.230 1120 R C 2.377 178.533 176.300 -0.241 0.000 1.111 1120 R CA 0.759 56.747 56.100 -0.187 0.000 0.976 1120 R CB -0.097 30.106 30.300 -0.161 0.000 0.870 1120 R HN 0.285 nan 8.270 nan 0.000 0.445 1121 L N 0.469 121.527 121.223 -0.274 0.000 2.044 1121 L HA -0.132 4.208 4.340 0.000 0.000 0.205 1121 L C 2.239 178.827 176.870 -0.470 0.000 1.075 1121 L CA 1.086 55.745 54.840 -0.301 0.000 0.747 1121 L CB -0.243 41.729 42.059 -0.145 0.000 0.903 1121 L HN 0.346 nan 8.230 nan 0.000 0.435 1122 L N -0.007 120.870 121.223 -0.576 0.000 2.013 1122 L HA -0.316 4.024 4.340 0.000 0.000 0.212 1122 L C 2.633 179.168 176.870 -0.558 0.000 1.073 1122 L CA 1.687 56.079 54.840 -0.747 0.000 0.753 1122 L CB -0.286 41.280 42.059 -0.821 0.000 0.890 1122 L HN 0.280 nan 8.230 nan 0.000 0.432 1123 K N -0.927 119.246 120.400 -0.378 0.000 2.209 1123 K HA -0.184 4.137 4.320 0.000 0.000 0.204 1123 K C 1.959 178.427 176.600 -0.219 0.000 1.048 1123 K CA 0.767 56.904 56.287 -0.249 0.000 0.940 1123 K CB 0.005 32.398 32.500 -0.178 0.000 0.729 1123 K HN 0.266 nan 8.250 nan 0.000 0.451 1124 E N 1.102 121.151 120.200 -0.252 0.000 2.076 1124 E HA -0.089 4.261 4.350 0.000 0.000 0.190 1124 E C 1.469 177.956 176.600 -0.189 0.000 0.979 1124 E CA 1.062 57.355 56.400 -0.179 0.000 0.807 1124 E CB 0.025 29.642 29.700 -0.138 0.000 0.761 1124 E HN 0.244 nan 8.360 nan 0.000 0.454 1125 N N 0.290 118.777 118.700 -0.354 0.000 2.216 1125 N HA -0.122 4.618 4.740 0.000 0.000 0.183 1125 N C 1.714 177.221 175.510 -0.005 0.000 1.017 1125 N CA 1.364 54.247 53.050 -0.279 0.000 0.861 1125 N CB -0.190 37.856 38.487 -0.735 0.000 0.986 1125 N HN 0.064 nan 8.380 nan 0.000 0.428 1126 S N 0.353 116.025 115.700 -0.047 0.000 2.528 1126 S HA -0.100 4.370 4.470 0.000 0.000 0.244 1126 S C 1.444 176.042 174.600 -0.003 0.000 0.982 1126 S CA 0.828 59.094 58.200 0.110 0.000 0.953 1126 S CB -0.232 62.973 63.200 0.008 0.000 0.754 1126 S HN 0.249 nan 8.310 nan 0.000 0.529 1127 K N -0.088 120.236 120.400 -0.127 0.000 2.217 1127 K HA 0.024 4.345 4.320 0.000 0.000 0.202 1127 K C 1.185 177.488 176.600 -0.494 0.000 1.051 1127 K CA 1.140 57.231 56.287 -0.326 0.000 0.952 1127 K CB -0.095 32.135 32.500 -0.449 0.000 0.736 1127 K HN 0.563 nan 8.250 nan 0.000 0.453 1128 H N -1.355 117.742 119.070 0.045 0.000 3.233 1128 H HA 0.233 4.789 4.556 0.000 0.000 0.263 1128 H C -0.242 175.102 175.328 0.027 0.000 1.168 1128 H CA 0.163 56.234 56.048 0.039 0.000 1.159 1128 H CB 1.353 31.137 29.762 0.038 0.000 1.593 1128 H HN -0.093 nan 8.280 nan 0.000 0.580 1129 T N 1.575 116.185 114.554 0.093 0.000 2.916 1129 T HA 0.297 4.648 4.350 0.000 0.000 0.305 1129 T C -0.429 174.215 174.700 -0.092 0.000 1.119 1129 T CA -0.888 61.185 62.100 -0.045 0.000 1.008 1129 T CB 3.038 71.779 68.868 -0.211 0.000 1.129 1129 T HN 0.233 nan 8.240 nan 0.000 0.480 1130 Q N 1.761 121.486 119.800 -0.125 0.000 2.245 1130 Q HA 0.736 5.076 4.340 0.000 0.000 0.256 1130 Q C -1.574 174.334 176.000 -0.153 0.000 0.942 1130 Q CA -0.676 55.123 55.803 -0.006 0.000 0.896 1130 Q CB 1.068 29.855 28.738 0.082 0.000 1.272 1130 Q HN 0.477 nan 8.270 nan 0.000 0.442 1131 F N 1.743 121.777 119.950 0.140 0.000 2.520 1131 F HA 0.519 5.046 4.527 0.000 0.000 0.322 1131 F C -0.345 175.548 175.800 0.155 0.000 1.103 1131 F CA -1.062 57.050 58.000 0.187 0.000 0.926 1131 F CB 1.700 40.794 39.000 0.156 0.000 1.154 1131 F HN 0.459 nan 8.300 nan 0.000 0.453 1132 I N 4.054 124.822 120.570 0.330 0.000 2.371 1132 I HA 0.323 4.493 4.170 0.000 0.000 0.282 1132 I C -0.970 175.317 176.117 0.282 0.000 1.031 1132 I CA -0.670 60.776 61.300 0.243 0.000 1.180 1132 I CB 1.065 39.112 38.000 0.080 0.000 1.336 1132 I HN 0.208 nan 8.210 nan 0.000 0.467 1133 V N 7.537 127.609 119.914 0.263 0.000 2.370 1133 V HA 0.344 4.464 4.120 0.000 0.000 0.279 1133 V C 0.126 176.339 176.094 0.199 0.000 1.029 1133 V CA -0.581 61.863 62.300 0.241 0.000 0.870 1133 V CB 1.998 33.947 31.823 0.211 0.000 0.984 1133 V HN 0.560 nan 8.190 nan 0.000 0.451 1134 I N 4.899 125.583 120.570 0.191 0.000 2.330 1134 I HA 0.694 4.864 4.170 0.000 0.000 0.286 1134 I C -0.338 175.880 176.117 0.169 0.000 1.025 1134 I CA 0.460 61.859 61.300 0.165 0.000 1.197 1134 I CB 1.137 39.223 38.000 0.145 0.000 1.358 1134 I HN 0.701 nan 8.210 nan 0.000 0.467 1135 T N 4.983 119.642 114.554 0.175 0.000 2.864 1135 T HA 0.431 4.781 4.350 0.000 0.000 0.299 1135 T C -0.000 174.843 174.700 0.239 0.000 1.166 1135 T CA -0.445 61.784 62.100 0.215 0.000 1.007 1135 T CB 1.141 70.116 68.868 0.178 0.000 1.219 1135 T HN 0.753 nan 8.240 nan 0.000 0.506 1136 H N 1.553 120.658 119.070 0.058 0.000 2.662 1136 H HA 0.338 4.894 4.556 0.000 0.000 0.268 1136 H C -0.050 175.304 175.328 0.043 0.000 1.152 1136 H CA -0.507 55.569 56.048 0.047 0.000 1.072 1136 H CB -0.653 29.132 29.762 0.038 0.000 1.660 1136 H HN 0.477 nan 8.280 nan 0.000 0.584 1137 N N 1.675 120.266 118.700 -0.182 0.000 2.414 1137 N HA 0.080 4.820 4.740 0.000 0.000 0.256 1137 N C 0.733 176.211 175.510 -0.053 0.000 1.029 1137 N CA -0.378 52.563 53.050 -0.181 0.000 0.948 1137 N CB 1.067 39.488 38.487 -0.109 0.000 1.102 1137 N HN 0.097 nan 8.380 nan 0.000 0.496 1138 K N 2.991 123.361 120.400 -0.049 0.000 2.211 1138 K HA -0.081 4.239 4.320 0.000 0.000 0.204 1138 K C 1.175 177.773 176.600 -0.003 0.000 1.047 1138 K CA 0.855 57.133 56.287 -0.014 0.000 0.935 1138 K CB 0.076 32.569 32.500 -0.013 0.000 0.728 1138 K HN 0.647 nan 8.250 nan 0.000 0.452 1139 I N 0.348 120.918 120.570 0.001 0.000 2.333 1139 I HA -0.179 3.992 4.170 0.000 0.000 0.246 1139 I C 2.210 178.336 176.117 0.015 0.000 1.106 1139 I CA 1.094 62.402 61.300 0.013 0.000 1.411 1139 I CB -0.798 37.220 38.000 0.029 0.000 1.082 1139 I HN -0.088 nan 8.210 nan 0.000 0.420 1140 V N 0.959 120.896 119.914 0.038 0.000 2.343 1140 V HA -0.281 3.839 4.120 0.000 0.000 0.247 1140 V C 2.573 178.672 176.094 0.010 0.000 1.051 1140 V CA 1.607 63.935 62.300 0.046 0.000 1.036 1140 V CB -0.655 31.253 31.823 0.141 0.000 0.654 1140 V HN 0.342 nan 8.190 nan 0.000 0.451 1141 M N -0.511 119.102 119.600 0.021 0.000 2.426 1141 M HA -0.189 4.291 4.480 0.000 0.000 0.261 1141 M C 2.066 178.361 176.300 -0.008 0.000 1.068 1141 M CA 1.396 56.705 55.300 0.014 0.000 1.066 1141 M CB -0.468 32.144 32.600 0.018 0.000 1.399 1141 M HN 0.367 nan 8.290 nan 0.000 0.449 1142 E N 0.375 120.565 120.200 -0.016 0.000 2.106 1142 E HA -0.114 4.236 4.350 0.000 0.000 0.192 1142 E C 2.138 178.712 176.600 -0.043 0.000 0.984 1142 E CA 1.415 57.799 56.400 -0.026 0.000 0.806 1142 E CB -0.182 29.505 29.700 -0.023 0.000 0.750 1142 E HN 0.564 nan 8.360 nan 0.000 0.458 1143 A N 1.498 124.278 122.820 -0.066 0.000 2.119 1143 A HA 0.134 4.454 4.320 0.000 0.000 0.217 1143 A C 1.460 179.004 177.584 -0.067 0.000 1.153 1143 A CA 0.748 52.728 52.037 -0.096 0.000 0.692 1143 A CB -0.240 18.655 19.000 -0.175 0.000 0.799 1143 A HN 0.181 nan 8.150 nan 0.000 0.458 1144 A N 0.166 122.962 122.820 -0.040 0.000 2.462 1144 A HA 0.357 4.677 4.320 0.000 0.000 0.243 1144 A C 0.229 177.796 177.584 -0.027 0.000 1.076 1144 A CA 0.434 52.459 52.037 -0.019 0.000 0.773 1144 A CB 0.040 19.034 19.000 -0.010 0.000 1.010 1144 A HN 0.394 nan 8.150 nan 0.000 0.493 1145 D N 0.063 120.451 120.400 -0.019 0.000 2.392 1145 D HA 0.260 4.900 4.640 0.000 0.000 0.206 1145 D C -0.124 176.148 176.300 -0.046 0.000 1.046 1145 D CA 0.292 54.278 54.000 -0.025 0.000 0.865 1145 D CB 0.461 41.257 40.800 -0.008 0.000 0.969 1145 D HN 0.333 nan 8.370 nan 0.000 0.509 1146 L N 1.042 122.225 121.223 -0.067 0.000 2.470 1146 L HA 0.457 4.797 4.340 0.000 0.000 0.268 1146 L C -1.965 174.776 176.870 -0.215 0.000 0.964 1146 L CA -0.922 53.824 54.840 -0.156 0.000 0.839 1146 L CB 2.025 43.984 42.059 -0.165 0.000 1.276 1146 L HN -0.133 nan 8.230 nan 0.000 0.403 1147 L N 4.079 125.137 121.223 -0.275 0.000 2.346 1147 L HA 0.613 4.953 4.340 0.000 0.000 0.276 1147 L C -0.924 175.743 176.870 -0.338 0.000 1.006 1147 L CA -0.244 54.466 54.840 -0.217 0.000 0.817 1147 L CB 1.513 43.516 42.059 -0.094 0.000 1.272 1147 L HN 0.481 nan 8.230 nan 0.000 0.421 1148 H N 2.477 121.539 119.070 -0.013 0.000 2.589 1148 H HA 0.642 5.198 4.556 0.000 0.000 0.351 1148 H C -0.313 175.020 175.328 0.008 0.000 1.074 1148 H CA -0.756 55.279 56.048 -0.022 0.000 1.203 1148 H CB 2.057 31.786 29.762 -0.056 0.000 1.558 1148 H HN 0.716 nan 8.280 nan 0.000 0.522 1149 G N 1.655 110.544 108.800 0.148 0.000 2.416 1149 G HA2 0.492 4.452 3.960 0.000 0.000 0.324 1149 G HA3 0.492 4.452 3.960 0.000 0.000 0.324 1149 G C -0.428 174.518 174.900 0.077 0.000 1.194 1149 G CA -0.612 44.543 45.100 0.091 0.000 0.922 1149 G HN 0.439 nan 8.290 nan 0.000 0.467 1150 V N 0.685 120.640 119.914 0.068 0.000 2.459 1150 V HA 0.917 5.037 4.120 0.000 0.000 0.295 1150 V C 0.253 176.349 176.094 0.003 0.000 1.029 1150 V CA -0.370 61.958 62.300 0.045 0.000 0.874 1150 V CB 0.837 32.714 31.823 0.089 0.000 0.985 1150 V HN 0.997 nan 8.190 nan 0.000 0.438 1151 T N 1.524 116.054 114.554 -0.039 0.000 2.773 1151 T HA 0.847 5.197 4.350 0.000 0.000 0.278 1151 T C -0.589 174.052 174.700 -0.098 0.000 1.011 1151 T CA -0.884 61.186 62.100 -0.050 0.000 1.014 1151 T CB 2.125 70.971 68.868 -0.038 0.000 1.293 1151 T HN 0.990 nan 8.240 nan 0.000 0.554 1152 M N 1.925 121.476 119.600 -0.081 0.000 2.224 1152 M HA 0.562 5.043 4.480 0.000 0.000 0.281 1152 M C -1.312 174.946 176.300 -0.069 0.000 1.025 1152 M CA -0.537 54.705 55.300 -0.097 0.000 0.954 1152 M CB 1.634 34.184 32.600 -0.084 0.000 1.639 1152 M HN 0.625 nan 8.290 nan 0.000 0.461 1153 V N 2.690 122.561 119.914 -0.072 0.000 5.985 1153 V HA 0.183 4.303 4.120 0.000 0.000 0.167 1153 V C 1.281 177.352 176.094 -0.037 0.000 1.424 1153 V CA 0.318 62.588 62.300 -0.049 0.000 1.184 1153 V CB 0.136 31.930 31.823 -0.048 0.000 1.929 1153 V HN 0.913 nan 8.190 nan 0.000 0.348 1154 N N 1.364 120.047 118.700 -0.028 0.000 2.585 1154 N HA 0.049 4.789 4.740 0.000 0.000 0.213 1154 N C 0.929 176.434 175.510 -0.009 0.000 1.385 1154 N CA 0.999 54.039 53.050 -0.016 0.000 0.871 1154 N CB 0.254 38.736 38.487 -0.007 0.000 1.154 1154 N HN 1.023 nan 8.380 nan 0.000 0.474 1155 G N -0.753 108.036 108.800 -0.019 0.000 2.184 1155 G HA2 -0.253 3.707 3.960 0.000 0.000 0.206 1155 G HA3 -0.253 3.707 3.960 0.000 0.000 0.206 1155 G C -0.079 174.823 174.900 0.004 0.000 0.995 1155 G CA 0.059 45.153 45.100 -0.010 0.000 0.651 1155 G HN 0.579 nan 8.290 nan 0.000 0.511 1156 V N -0.898 119.000 119.914 -0.026 0.000 2.483 1156 V HA 0.873 4.994 4.120 0.000 0.000 0.295 1156 V C 0.374 176.334 176.094 -0.224 0.000 1.035 1156 V CA -0.470 61.774 62.300 -0.092 0.000 0.896 1156 V CB 1.697 33.465 31.823 -0.092 0.000 0.986 1156 V HN 0.396 nan 8.190 nan 0.000 0.447 1157 S N 3.070 118.517 115.700 -0.421 0.000 2.537 1157 S HA 0.806 5.277 4.470 0.000 0.000 0.275 1157 S C 0.259 174.494 174.600 -0.609 0.000 1.272 1157 S CA 0.128 57.939 58.200 -0.649 0.000 1.050 1157 S CB 1.222 63.663 63.200 -1.266 0.000 0.961 1157 S HN 1.483 nan 8.310 nan 0.000 0.496 1158 A N 2.947 125.551 122.820 -0.360 0.000 2.435 1158 A HA 0.903 5.223 4.320 0.000 0.000 0.296 1158 A C -1.016 176.528 177.584 -0.066 0.000 1.147 1158 A CA -0.757 51.175 52.037 -0.175 0.000 0.775 1158 A CB 1.000 19.934 19.000 -0.110 0.000 1.340 1158 A HN 0.758 nan 8.150 nan 0.000 0.427 1159 I N 0.542 121.118 120.570 0.010 0.000 2.534 1159 I HA 0.457 4.627 4.170 0.000 0.000 0.288 1159 I C -1.435 174.695 176.117 0.021 0.000 1.077 1159 I CA -0.625 60.698 61.300 0.038 0.000 1.051 1159 I CB 2.314 40.338 38.000 0.040 0.000 1.234 1159 I HN 0.271 nan 8.210 nan 0.000 0.425 1160 V N 7.243 127.181 119.914 0.040 0.000 2.595 1160 V HA 0.224 4.345 4.120 0.000 0.000 0.269 1160 V C -2.204 173.930 176.094 0.068 0.000 0.982 1160 V CA -1.246 61.080 62.300 0.042 0.000 0.873 1160 V CB 1.636 33.470 31.823 0.019 0.000 1.051 1160 V HN 0.597 nan 8.190 nan 0.000 0.466 1161 P HA -0.022 nan 4.420 nan 0.000 0.261 1161 P C -0.375 176.942 177.300 0.028 0.000 1.158 1161 P CA 0.680 63.835 63.100 0.092 0.000 0.758 1161 P CB 0.726 32.472 31.700 0.077 0.000 0.763 1162 V N -0.233 119.687 119.914 0.010 0.000 2.487 1162 V HA 0.512 4.632 4.120 0.000 0.000 0.298 1162 V C -0.075 176.010 176.094 -0.015 0.000 1.028 1162 V CA -1.273 61.028 62.300 0.002 0.000 0.860 1162 V CB 1.707 33.538 31.823 0.013 0.000 0.991 1162 V HN 0.320 nan 8.190 nan 0.000 0.427 1163 E N 3.599 123.791 120.200 -0.015 0.000 2.289 1163 E HA 0.471 4.821 4.350 0.000 0.000 0.278 1163 E C -0.013 176.579 176.600 -0.013 0.000 1.032 1163 E CA -0.105 56.283 56.400 -0.020 0.000 0.854 1163 E CB 1.461 31.151 29.700 -0.017 0.000 1.046 1163 E HN 0.733 nan 8.360 nan 0.000 0.409 1164 V N 0.000 119.904 119.914 -0.016 0.000 2.409 1164 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1164 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1164 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 1164 V HN 0.000 nan 8.190 nan 0.000 0.556