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 1mkj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADLAECNIKV MCRFRPLNES EVNRGDKYIA KFQGEDTVVI ASKPYAFDRV DATA SEQUENCE FQSSTSQEQV YNDCAKKIVK DVLEGYNGTI FAYGQTSSGK THTMEGKLHD DATA SEQUENCE PEGMGIIPRI VQDIFNYIYS MDENLEFHIK VSYFEIYLDK IRDLLDVSKT DATA SEQUENCE NLSVHEDKNR VPYVKGCTER FVCSPDEVMD TIDEGKSNRH VAVTNMNEHS DATA SEQUENCE SRSHSIFLIN VKQENTQTEQ KLSGKLYLVD LAGSEKVXXX XXXXXXXXXA DATA SEQUENCE KNINKSLSAL GNVISALAEG STYVPYRDSK MTRILQDSLG GNCRTTIVIC DATA SEQUENCE CSPSSYNESE TKSTLLFGQR AKTIKNTVCV NVELTAEQWK KKYEKEKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 D N -0.620 119.794 120.400 0.022 0.000 2.454 3 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 3 D C 0.651 176.977 176.300 0.043 0.000 1.143 3 D CA 1.437 55.452 54.000 0.025 0.000 0.972 3 D CB -0.082 40.730 40.800 0.019 0.000 1.070 3 D HN 0.561 nan 8.370 nan 0.000 0.433 4 L N -0.643 120.608 121.223 0.047 0.000 2.352 4 L HA 0.862 5.202 4.340 -0.000 0.000 0.269 4 L C -0.449 176.457 176.870 0.060 0.000 1.034 4 L CA -1.569 53.312 54.840 0.068 0.000 0.806 4 L CB 1.185 43.281 42.059 0.061 0.000 1.244 4 L HN 0.059 nan 8.230 nan 0.000 0.447 5 A N 0.450 123.311 122.820 0.069 0.000 2.454 5 A HA 0.723 5.043 4.320 -0.000 0.000 0.302 5 A C -0.941 176.661 177.584 0.030 0.000 1.079 5 A CA -0.571 51.490 52.037 0.041 0.000 0.731 5 A CB 1.260 20.279 19.000 0.032 0.000 1.299 5 A HN 0.848 nan 8.150 nan 0.000 0.413 6 E N -0.041 120.169 120.200 0.015 0.000 2.216 6 E HA 0.553 4.903 4.350 -0.000 0.000 0.279 6 E C -0.657 175.939 176.600 -0.007 0.000 0.997 6 E CA -0.563 55.843 56.400 0.009 0.000 0.817 6 E CB 0.907 30.612 29.700 0.008 0.000 1.096 6 E HN 0.915 nan 8.360 nan 0.000 0.393 7 C N 2.169 121.461 119.300 -0.014 0.000 2.994 7 C HA 0.601 5.061 4.460 -0.000 0.000 0.305 7 C C -0.567 174.405 174.990 -0.030 0.000 1.251 7 C CA -1.275 57.724 59.018 -0.031 0.000 1.478 7 C CB 0.314 28.021 27.740 -0.055 0.000 1.922 7 C HN 0.774 nan 8.230 nan 0.000 0.472 8 N N 0.474 119.153 118.700 -0.035 0.000 2.513 8 N HA 0.557 5.297 4.740 -0.000 0.000 0.274 8 N C -0.347 175.136 175.510 -0.045 0.000 1.189 8 N CA -0.335 52.694 53.050 -0.036 0.000 0.975 8 N CB 0.502 38.968 38.487 -0.035 0.000 1.157 8 N HN 0.712 nan 8.380 nan 0.000 0.465 9 I N 1.594 122.136 120.570 -0.048 0.000 2.556 9 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 9 I C 0.472 176.551 176.117 -0.065 0.000 1.114 9 I CA -0.161 61.100 61.300 -0.064 0.000 1.418 9 I CB 0.443 38.400 38.000 -0.071 0.000 1.394 9 I HN 0.189 nan 8.210 nan 0.000 0.552 10 K N 5.918 126.273 120.400 -0.075 0.000 2.249 10 K HA 0.445 4.765 4.320 -0.000 0.000 0.280 10 K C -0.774 175.791 176.600 -0.057 0.000 1.033 10 K CA -0.425 55.828 56.287 -0.056 0.000 0.946 10 K CB 1.714 34.178 32.500 -0.060 0.000 1.005 10 K HN 0.279 nan 8.250 nan 0.000 0.469 11 V N 4.395 124.303 119.914 -0.010 0.000 2.482 11 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 11 V C -0.613 175.470 176.094 -0.019 0.000 1.026 11 V CA -0.819 61.477 62.300 -0.008 0.000 0.856 11 V CB 1.487 33.354 31.823 0.072 0.000 1.001 11 V HN 0.679 nan 8.190 nan 0.000 0.424 12 M N 4.479 124.024 119.600 -0.090 0.000 2.364 12 M HA 0.545 5.025 4.480 -0.000 0.000 0.334 12 M C -0.613 175.535 176.300 -0.255 0.000 1.107 12 M CA 0.034 55.242 55.300 -0.154 0.000 0.988 12 M CB 1.686 34.282 32.600 -0.006 0.000 1.673 12 M HN 0.729 nan 8.290 nan 0.000 0.441 13 C N 4.238 123.305 119.300 -0.389 0.000 2.298 13 C HA 0.729 5.189 4.460 -0.000 0.000 0.323 13 C C -0.485 174.457 174.990 -0.079 0.000 1.284 13 C CA -0.601 58.176 59.018 -0.401 0.000 1.577 13 C CB 0.139 27.451 27.740 -0.712 0.000 2.249 13 C HN 0.948 nan 8.230 nan 0.000 0.497 14 R N 4.922 125.419 120.500 -0.004 0.000 2.393 14 R HA 0.600 4.940 4.340 -0.000 0.000 0.315 14 R C -1.538 174.757 176.300 -0.009 0.000 0.952 14 R CA -0.389 55.825 56.100 0.191 0.000 0.842 14 R CB 0.682 31.144 30.300 0.270 0.000 1.163 14 R HN 0.690 nan 8.270 nan 0.000 0.450 15 F N 3.488 123.565 119.950 0.210 0.000 2.397 15 F HA 0.456 4.983 4.527 -0.000 0.000 0.331 15 F C 0.778 176.676 175.800 0.162 0.000 1.090 15 F CA -0.314 57.798 58.000 0.187 0.000 1.065 15 F CB 1.344 40.537 39.000 0.322 0.000 1.184 15 F HN 0.472 nan 8.300 nan 0.000 0.499 16 R N 2.938 123.602 120.500 0.273 0.000 2.856 16 R HA 0.679 5.019 4.340 -0.000 0.000 0.258 16 R C -3.011 173.418 176.300 0.215 0.000 1.066 16 R CA -2.031 54.173 56.100 0.174 0.000 1.045 16 R CB 0.838 31.171 30.300 0.056 0.000 1.178 16 R HN 0.236 nan 8.270 nan 0.000 0.499 17 P HA 0.100 nan 4.420 nan 0.000 0.276 17 P C -0.421 176.967 177.300 0.147 0.000 1.261 17 P CA -0.484 62.747 63.100 0.218 0.000 0.800 17 P CB 0.697 32.484 31.700 0.145 0.000 1.066 18 L N 1.654 122.980 121.223 0.171 0.000 2.426 18 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 18 L C 1.233 178.140 176.870 0.061 0.000 1.169 18 L CA -0.238 54.664 54.840 0.103 0.000 0.836 18 L CB -0.240 41.893 42.059 0.124 0.000 1.112 18 L HN 0.501 nan 8.230 nan 0.000 0.465 19 N N 0.636 119.355 118.700 0.032 0.000 2.476 19 N HA 0.146 4.886 4.740 -0.000 0.000 0.275 19 N C 0.360 175.874 175.510 0.008 0.000 1.190 19 N CA -0.745 52.313 53.050 0.013 0.000 0.977 19 N CB 0.648 39.135 38.487 -0.000 0.000 1.200 19 N HN 0.416 nan 8.380 nan 0.000 0.515 20 E N -0.109 120.092 120.200 0.002 0.000 2.086 20 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 20 E C 1.616 178.208 176.600 -0.013 0.000 1.027 20 E CA 2.006 58.404 56.400 -0.003 0.000 0.830 20 E CB -0.708 28.989 29.700 -0.005 0.000 0.751 20 E HN 0.656 nan 8.360 nan 0.000 0.456 21 S N 0.279 115.966 115.700 -0.022 0.000 2.359 21 S HA -0.305 4.165 4.470 -0.000 0.000 0.223 21 S C 1.856 176.420 174.600 -0.059 0.000 1.039 21 S CA 1.831 60.005 58.200 -0.043 0.000 1.042 21 S CB -0.255 62.916 63.200 -0.047 0.000 0.915 21 S HN 0.349 nan 8.310 nan 0.000 0.439 22 E N 0.007 120.181 120.200 -0.044 0.000 2.077 22 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 22 E C 2.215 178.802 176.600 -0.021 0.000 0.989 22 E CA 1.443 57.817 56.400 -0.042 0.000 0.800 22 E CB -0.290 29.409 29.700 -0.002 0.000 0.746 22 E HN 0.446 nan 8.360 nan 0.000 0.452 23 V N 1.918 121.832 119.914 -0.001 0.000 2.343 23 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 23 V C 1.696 177.788 176.094 -0.004 0.000 1.051 23 V CA 2.009 64.316 62.300 0.010 0.000 1.036 23 V CB -0.663 31.171 31.823 0.018 0.000 0.654 23 V HN 0.224 nan 8.190 nan 0.000 0.451 24 N N -0.342 118.347 118.700 -0.018 0.000 2.205 24 N HA -0.090 4.649 4.740 -0.000 0.000 0.186 24 N C 1.171 176.661 175.510 -0.032 0.000 1.015 24 N CA 0.967 54.002 53.050 -0.023 0.000 0.862 24 N CB -0.184 38.286 38.487 -0.029 0.000 0.986 24 N HN 0.541 nan 8.380 nan 0.000 0.429 25 R N -1.059 119.410 120.500 -0.052 0.000 2.571 25 R HA 0.350 4.690 4.340 -0.000 0.000 0.259 25 R C 1.273 177.558 176.300 -0.026 0.000 1.226 25 R CA -0.055 56.009 56.100 -0.060 0.000 1.157 25 R CB 0.010 30.234 30.300 -0.127 0.000 1.220 25 R HN 0.075 nan 8.270 nan 0.000 0.605 26 G N 0.301 109.094 108.800 -0.012 0.000 3.155 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 26 G C -0.467 174.450 174.900 0.027 0.000 1.196 26 G CA -0.091 45.017 45.100 0.012 0.000 0.846 26 G HN 0.491 nan 8.290 nan 0.000 0.516 27 D N 1.487 121.900 120.400 0.021 0.000 2.520 27 D HA 0.142 4.782 4.640 -0.000 0.000 0.243 27 D C 0.746 177.081 176.300 0.058 0.000 1.160 27 D CA 0.699 54.726 54.000 0.045 0.000 0.877 27 D CB 0.767 41.584 40.800 0.029 0.000 1.150 27 D HN 0.340 nan 8.370 nan 0.000 0.494 28 K N 2.671 123.110 120.400 0.066 0.000 2.259 28 K HA 0.218 4.538 4.320 -0.000 0.000 0.252 28 K C -0.899 175.760 176.600 0.099 0.000 0.936 28 K CA -0.927 55.410 56.287 0.083 0.000 0.810 28 K CB 0.946 33.486 32.500 0.066 0.000 1.143 28 K HN 0.387 nan 8.250 nan 0.000 0.427 29 Y N 3.683 123.984 120.300 0.002 0.000 2.697 29 Y HA 0.025 4.575 4.550 -0.000 0.000 0.349 29 Y C 1.247 177.110 175.900 -0.062 0.000 1.120 29 Y CA -0.052 58.037 58.100 -0.019 0.000 1.468 29 Y CB 0.150 38.601 38.460 -0.015 0.000 1.182 29 Y HN 0.651 nan 8.280 nan 0.000 0.525 30 I N 2.443 122.959 120.570 -0.091 0.000 3.928 30 I HA 0.485 4.655 4.170 -0.000 0.000 0.335 30 I C 0.315 176.320 176.117 -0.185 0.000 1.325 30 I CA -0.277 60.976 61.300 -0.077 0.000 1.107 30 I CB 0.042 38.002 38.000 -0.066 0.000 1.014 30 I HN 0.501 nan 8.210 nan 0.000 0.400 31 A N 2.038 124.647 122.820 -0.351 0.000 2.260 31 A HA 0.615 4.935 4.320 -0.000 0.000 0.308 31 A C -0.388 176.853 177.584 -0.572 0.000 1.254 31 A CA -0.526 51.121 52.037 -0.651 0.000 0.874 31 A CB 0.373 18.566 19.000 -1.346 0.000 1.153 31 A HN 0.441 nan 8.150 nan 0.000 0.527 32 K N 2.358 122.426 120.400 -0.553 0.000 2.307 32 K HA 0.579 4.899 4.320 -0.000 0.000 0.263 32 K C -1.482 174.843 176.600 -0.458 0.000 0.973 32 K CA -0.179 55.872 56.287 -0.393 0.000 0.846 32 K CB 1.539 33.945 32.500 -0.156 0.000 1.100 32 K HN 0.494 nan 8.250 nan 0.000 0.438 33 F N 1.500 121.460 119.950 0.017 0.000 2.397 33 F HA 0.340 4.867 4.527 -0.000 0.000 0.331 33 F C 0.524 176.345 175.800 0.035 0.000 1.090 33 F CA -0.469 57.551 58.000 0.034 0.000 1.065 33 F CB 1.267 40.294 39.000 0.044 0.000 1.184 33 F HN 0.296 nan 8.300 nan 0.000 0.499 34 Q N 0.510 120.461 119.800 0.252 0.000 2.372 34 Q HA 0.488 4.828 4.340 -0.000 0.000 0.273 34 Q C 0.586 176.664 176.000 0.129 0.000 1.078 34 Q CA -0.413 55.476 55.803 0.144 0.000 0.806 34 Q CB 2.533 31.330 28.738 0.098 0.000 1.332 34 Q HN 0.882 nan 8.270 nan 0.000 0.435 35 G N 2.659 111.510 108.800 0.085 0.000 2.702 35 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.342 35 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.342 35 G C 0.202 175.140 174.900 0.063 0.000 1.258 35 G CA 1.354 46.490 45.100 0.061 0.000 0.990 35 G HN 0.862 nan 8.290 nan 0.000 0.548 36 E N -1.288 118.943 120.200 0.052 0.000 3.068 36 E HA 0.355 4.704 4.350 -0.000 0.000 0.156 36 E C -0.603 176.007 176.600 0.016 0.000 0.914 36 E CA 0.303 56.720 56.400 0.028 0.000 1.393 36 E CB 0.476 30.181 29.700 0.009 0.000 1.016 36 E HN 0.377 nan 8.360 nan 0.000 0.434 37 D N 0.628 121.064 120.400 0.060 0.000 2.497 37 D HA 0.088 4.728 4.640 -0.000 0.000 0.256 37 D C -0.286 176.094 176.300 0.134 0.000 1.273 37 D CA 0.236 54.277 54.000 0.069 0.000 0.812 37 D CB 1.480 42.298 40.800 0.030 0.000 1.190 37 D HN 0.017 nan 8.370 nan 0.000 0.524 38 T N 0.687 115.339 114.554 0.164 0.000 2.900 38 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 38 T C -0.949 173.922 174.700 0.286 0.000 1.044 38 T CA -0.646 61.568 62.100 0.190 0.000 0.995 38 T CB 3.152 72.080 68.868 0.101 0.000 1.072 38 T HN -0.178 nan 8.240 nan 0.000 0.473 39 V N 2.522 122.623 119.914 0.312 0.000 2.841 39 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 39 V C -1.379 174.823 176.094 0.180 0.000 1.090 39 V CA -0.564 61.879 62.300 0.239 0.000 0.930 39 V CB 2.065 34.095 31.823 0.344 0.000 1.014 39 V HN 0.756 nan 8.190 nan 0.000 0.425 40 V N 7.155 127.081 119.914 0.020 0.000 2.417 40 V HA 0.615 4.735 4.120 -0.000 0.000 0.291 40 V C -0.590 175.508 176.094 0.007 0.000 1.024 40 V CA -0.553 61.788 62.300 0.070 0.000 0.861 40 V CB 1.605 33.441 31.823 0.022 0.000 0.985 40 V HN 0.641 nan 8.190 nan 0.000 0.436 41 I N 3.752 124.399 120.570 0.129 0.000 2.468 41 I HA 0.545 4.715 4.170 -0.000 0.000 0.285 41 I C 0.503 176.694 176.117 0.123 0.000 1.039 41 I CA -0.534 60.806 61.300 0.068 0.000 1.074 41 I CB 1.220 39.239 38.000 0.031 0.000 1.228 41 I HN 0.910 nan 8.210 nan 0.000 0.436 42 A N 4.590 127.444 122.820 0.057 0.000 2.648 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.297 42 A C 0.937 178.553 177.584 0.054 0.000 1.467 42 A CA 0.859 52.929 52.037 0.055 0.000 0.731 42 A CB -2.017 17.025 19.000 0.071 0.000 1.085 42 A HN 1.100 nan 8.150 nan 0.000 0.437 43 S N -1.527 114.194 115.700 0.036 0.000 3.486 43 S HA -0.222 4.248 4.470 -0.000 0.000 0.371 43 S C 0.025 174.638 174.600 0.022 0.000 1.001 43 S CA 2.114 60.327 58.200 0.022 0.000 1.164 43 S CB -0.813 62.394 63.200 0.011 0.000 0.911 43 S HN 1.347 nan 8.310 nan 0.000 0.472 44 K N 0.614 121.047 120.400 0.055 0.000 2.468 44 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 44 K C -3.317 173.297 176.600 0.024 0.000 0.932 44 K CA -2.224 54.066 56.287 0.004 0.000 0.794 44 K CB 2.015 34.523 32.500 0.014 0.000 1.241 44 K HN -0.121 nan 8.250 nan 0.000 0.428 45 P HA 0.335 nan 4.420 nan 0.000 0.301 45 P C -1.692 175.461 177.300 -0.245 0.000 1.337 45 P CA -0.549 62.517 63.100 -0.057 0.000 0.889 45 P CB 0.663 32.323 31.700 -0.066 0.000 1.050 46 Y N 1.015 121.286 120.300 -0.049 0.000 2.326 46 Y HA 0.633 5.183 4.550 -0.000 0.000 0.329 46 Y C 0.170 175.862 175.900 -0.347 0.000 0.973 46 Y CA -0.944 57.038 58.100 -0.196 0.000 1.162 46 Y CB 1.556 40.016 38.460 0.001 0.000 1.147 46 Y HN 0.354 nan 8.280 nan 0.000 0.456 47 A N 4.143 126.715 122.820 -0.413 0.000 2.304 47 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 47 A C -1.272 175.939 177.584 -0.621 0.000 1.195 47 A CA -0.341 51.494 52.037 -0.336 0.000 0.826 47 A CB 0.366 19.262 19.000 -0.174 0.000 1.184 47 A HN 0.609 nan 8.150 nan 0.000 0.496 48 F N 0.074 120.043 119.950 0.033 0.000 2.746 48 F HA 0.384 4.911 4.527 -0.000 0.000 0.378 48 F C 0.866 176.640 175.800 -0.043 0.000 1.165 48 F CA -0.480 57.516 58.000 -0.006 0.000 1.089 48 F CB 0.852 39.846 39.000 -0.011 0.000 1.439 48 F HN 0.604 nan 8.300 nan 0.000 0.516 49 D N -0.585 119.914 120.400 0.166 0.000 2.224 49 D HA 0.053 4.693 4.640 -0.000 0.000 0.205 49 D C 0.106 176.395 176.300 -0.018 0.000 0.965 49 D CA 1.195 55.218 54.000 0.038 0.000 0.852 49 D CB 0.368 41.175 40.800 0.011 0.000 0.947 49 D HN 0.204 nan 8.370 nan 0.000 0.494 50 R N -0.615 119.851 120.500 -0.056 0.000 2.736 50 R HA 0.368 4.708 4.340 -0.000 0.000 0.250 50 R C -2.386 173.687 176.300 -0.378 0.000 1.098 50 R CA -0.439 55.512 56.100 -0.249 0.000 0.978 50 R CB 1.098 31.157 30.300 -0.403 0.000 1.263 50 R HN -0.182 nan 8.270 nan 0.000 0.460 51 V N 4.901 124.630 119.914 -0.308 0.000 2.495 51 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 51 V C -0.992 174.926 176.094 -0.294 0.000 1.031 51 V CA -0.511 61.685 62.300 -0.173 0.000 0.871 51 V CB 1.482 33.424 31.823 0.199 0.000 0.988 51 V HN 0.543 nan 8.190 nan 0.000 0.432 52 F N 2.881 122.880 119.950 0.082 0.000 2.427 52 F HA 0.641 5.168 4.527 -0.000 0.000 0.346 52 F C 0.469 176.255 175.800 -0.024 0.000 1.120 52 F CA -0.969 57.034 58.000 0.005 0.000 1.033 52 F CB 1.525 40.543 39.000 0.030 0.000 1.126 52 F HN 0.418 nan 8.300 nan 0.000 0.462 53 Q N 0.646 120.400 119.800 -0.077 0.000 2.318 53 Q HA 0.301 4.641 4.340 -0.000 0.000 0.222 53 Q C 1.297 177.358 176.000 0.101 0.000 1.003 53 Q CA -0.199 55.412 55.803 -0.319 0.000 0.936 53 Q CB 0.564 28.917 28.738 -0.642 0.000 1.204 53 Q HN 0.627 nan 8.270 nan 0.000 0.524 54 S N -0.097 115.750 115.700 0.246 0.000 2.419 54 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 54 S C 1.572 176.252 174.600 0.133 0.000 1.019 54 S CA 1.360 59.714 58.200 0.256 0.000 0.982 54 S CB -0.310 63.108 63.200 0.363 0.000 0.789 54 S HN 0.720 nan 8.310 nan 0.000 0.490 55 S N 0.576 116.322 115.700 0.078 0.000 2.522 55 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 55 S C 0.722 175.340 174.600 0.031 0.000 0.986 55 S CA 0.055 58.280 58.200 0.042 0.000 0.929 55 S CB -0.583 62.626 63.200 0.015 0.000 0.769 55 S HN 0.275 nan 8.310 nan 0.000 0.529 56 T N 4.375 118.950 114.554 0.035 0.000 2.829 56 T HA 0.284 4.634 4.350 -0.000 0.000 0.293 56 T C 0.548 175.237 174.700 -0.018 0.000 0.970 56 T CA 0.177 62.284 62.100 0.012 0.000 1.168 56 T CB 0.440 69.331 68.868 0.037 0.000 0.911 56 T HN 0.635 nan 8.240 nan 0.000 0.535 57 S N 4.210 119.895 115.700 -0.026 0.000 2.593 57 S HA 0.105 4.575 4.470 -0.000 0.000 0.269 57 S C 1.446 176.004 174.600 -0.070 0.000 1.334 57 S CA -0.789 57.397 58.200 -0.023 0.000 1.015 57 S CB 0.820 64.012 63.200 -0.013 0.000 0.912 57 S HN 0.603 nan 8.310 nan 0.000 0.541 58 Q N 1.247 121.016 119.800 -0.052 0.000 2.014 58 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 58 Q C 2.093 178.044 176.000 -0.082 0.000 0.993 58 Q CA 2.284 58.028 55.803 -0.098 0.000 0.850 58 Q CB -0.855 27.812 28.738 -0.119 0.000 0.916 58 Q HN 1.007 nan 8.270 nan 0.000 0.417 59 E N 0.394 120.564 120.200 -0.049 0.000 2.114 59 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 59 E C 2.042 178.651 176.600 0.014 0.000 1.008 59 E CA 1.748 58.145 56.400 -0.004 0.000 0.810 59 E CB 0.060 29.756 29.700 -0.006 0.000 0.739 59 E HN 0.273 nan 8.360 nan 0.000 0.456 60 Q N 0.279 120.055 119.800 -0.041 0.000 2.050 60 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 60 Q C 2.086 177.996 176.000 -0.150 0.000 0.980 60 Q CA 2.116 57.885 55.803 -0.057 0.000 0.840 60 Q CB -0.302 28.399 28.738 -0.061 0.000 0.898 60 Q HN 0.219 nan 8.270 nan 0.000 0.424 61 V N 0.426 120.141 119.914 -0.332 0.000 2.287 61 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 61 V C 2.095 178.086 176.094 -0.172 0.000 1.053 61 V CA 2.144 64.123 62.300 -0.536 0.000 1.027 61 V CB -0.961 30.538 31.823 -0.539 0.000 0.646 61 V HN 0.540 nan 8.190 nan 0.000 0.447 62 Y N 2.036 122.240 120.300 -0.161 0.000 2.097 62 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 62 Y C 2.559 178.431 175.900 -0.046 0.000 1.152 62 Y CA 2.157 60.204 58.100 -0.088 0.000 1.136 62 Y CB -0.487 37.925 38.460 -0.079 0.000 0.975 62 Y HN 0.308 nan 8.280 nan 0.000 0.498 63 N N 0.522 119.191 118.700 -0.051 0.000 2.069 63 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 63 N C 1.278 176.718 175.510 -0.116 0.000 1.031 63 N CA 1.820 54.802 53.050 -0.113 0.000 0.852 63 N CB -0.647 37.856 38.487 0.026 0.000 1.018 63 N HN 0.458 nan 8.380 nan 0.000 0.423 64 D N -0.735 119.656 120.400 -0.015 0.000 2.312 64 D HA 0.037 4.676 4.640 -0.000 0.000 0.211 64 D C 1.412 177.748 176.300 0.060 0.000 0.964 64 D CA 0.421 54.469 54.000 0.081 0.000 0.877 64 D CB 0.108 41.089 40.800 0.301 0.000 0.924 64 D HN 0.283 nan 8.370 nan 0.000 0.515 65 C N -0.919 118.366 119.300 -0.025 0.000 2.374 65 C HA 0.472 4.932 4.460 -0.000 0.000 0.412 65 C C 2.436 177.334 174.990 -0.153 0.000 1.421 65 C CA 0.417 59.413 59.018 -0.036 0.000 2.484 65 C CB -0.328 27.438 27.740 0.043 0.000 2.598 65 C HN 0.313 nan 8.230 nan 0.000 0.584 66 A N 0.247 122.885 122.820 -0.302 0.000 1.997 66 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 66 A C 2.028 179.303 177.584 -0.515 0.000 1.178 66 A CA 1.015 52.842 52.037 -0.351 0.000 0.698 66 A CB -0.455 18.423 19.000 -0.203 0.000 0.842 66 A HN 0.569 nan 8.150 nan 0.000 0.458 67 K N 0.316 120.204 120.400 -0.853 0.000 2.074 67 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 67 K C 2.126 178.576 176.600 -0.249 0.000 1.048 67 K CA 2.027 57.977 56.287 -0.560 0.000 0.926 67 K CB -0.090 32.152 32.500 -0.430 0.000 0.713 67 K HN 0.323 nan 8.250 nan 0.000 0.444 68 K N 1.103 121.376 120.400 -0.212 0.000 2.026 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 68 K C 1.839 178.362 176.600 -0.129 0.000 1.048 68 K CA 1.396 57.598 56.287 -0.141 0.000 0.929 68 K CB -0.252 32.176 32.500 -0.121 0.000 0.713 68 K HN 0.088 nan 8.250 nan 0.000 0.439 69 I N 0.880 121.372 120.570 -0.130 0.000 2.163 69 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 69 I C 2.215 178.287 176.117 -0.075 0.000 1.085 69 I CA 1.099 62.342 61.300 -0.095 0.000 1.347 69 I CB -0.985 36.971 38.000 -0.073 0.000 1.044 69 I HN 0.023 nan 8.210 nan 0.000 0.408 70 V N 1.215 121.081 119.914 -0.081 0.000 2.392 70 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 70 V C 2.501 178.527 176.094 -0.113 0.000 1.059 70 V CA 1.664 63.923 62.300 -0.068 0.000 1.051 70 V CB -0.780 31.026 31.823 -0.027 0.000 0.658 70 V HN 0.440 nan 8.190 nan 0.000 0.455 71 K N -0.242 120.087 120.400 -0.119 0.000 2.057 71 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 71 K C 1.894 178.444 176.600 -0.082 0.000 1.050 71 K CA 1.534 57.736 56.287 -0.141 0.000 0.935 71 K CB -0.328 32.107 32.500 -0.108 0.000 0.715 71 K HN 0.502 nan 8.250 nan 0.000 0.439 72 D N 0.942 121.316 120.400 -0.042 0.000 2.084 72 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 72 D C 2.117 178.511 176.300 0.157 0.000 0.985 72 D CA 1.066 55.106 54.000 0.066 0.000 0.826 72 D CB -0.377 40.370 40.800 -0.088 0.000 0.978 72 D HN -0.077 nan 8.370 nan 0.000 0.456 73 V N 1.563 121.512 119.914 0.058 0.000 2.380 73 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 73 V C 2.397 178.508 176.094 0.028 0.000 1.063 73 V CA 1.073 63.403 62.300 0.050 0.000 1.055 73 V CB -0.370 31.453 31.823 -0.000 0.000 0.657 73 V HN 0.181 nan 8.190 nan 0.000 0.455 74 L N -0.127 121.071 121.223 -0.041 0.000 2.362 74 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 74 L C 2.149 179.024 176.870 0.008 0.000 1.134 74 L CA 1.526 56.327 54.840 -0.066 0.000 0.807 74 L CB -1.165 40.646 42.059 -0.413 0.000 0.927 74 L HN 0.502 nan 8.230 nan 0.000 0.447 75 E N -1.050 119.168 120.200 0.030 0.000 2.463 75 E HA 0.233 4.583 4.350 -0.000 0.000 0.193 75 E C 1.070 177.634 176.600 -0.060 0.000 1.041 75 E CA 0.492 56.914 56.400 0.037 0.000 0.879 75 E CB 0.236 30.014 29.700 0.130 0.000 0.997 75 E HN 0.431 nan 8.360 nan 0.000 0.478 76 G N 1.094 109.870 108.800 -0.041 0.000 2.130 76 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 76 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 76 G C -0.464 174.321 174.900 -0.192 0.000 0.999 76 G CA -0.347 44.680 45.100 -0.121 0.000 0.686 76 G HN 0.177 nan 8.290 nan 0.000 0.515 77 Y N 0.532 120.824 120.300 -0.014 0.000 2.419 77 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 77 Y C 0.716 176.608 175.900 -0.013 0.000 1.162 77 Y CA -1.120 56.973 58.100 -0.012 0.000 1.174 77 Y CB 1.065 39.514 38.460 -0.018 0.000 1.228 77 Y HN 0.077 nan 8.280 nan 0.000 0.473 78 N N 0.847 119.666 118.700 0.198 0.000 2.479 78 N HA 0.495 5.235 4.740 -0.000 0.000 0.285 78 N C -0.323 175.249 175.510 0.103 0.000 1.075 78 N CA -0.150 52.966 53.050 0.110 0.000 0.967 78 N CB 1.751 40.298 38.487 0.101 0.000 1.137 78 N HN 0.865 nan 8.380 nan 0.000 0.472 79 G N -0.151 108.691 108.800 0.069 0.000 2.612 79 G HA2 0.635 4.595 3.960 -0.000 0.000 0.298 79 G HA3 0.635 4.595 3.960 -0.000 0.000 0.298 79 G C -1.128 173.821 174.900 0.081 0.000 1.336 79 G CA -0.272 44.857 45.100 0.047 0.000 0.953 79 G HN 0.340 nan 8.290 nan 0.000 0.482 80 T N 0.599 115.192 114.554 0.064 0.000 2.933 80 T HA 0.590 4.940 4.350 -0.000 0.000 0.305 80 T C -0.820 173.875 174.700 -0.009 0.000 1.092 80 T CA -0.237 61.928 62.100 0.108 0.000 1.008 80 T CB 1.376 70.354 68.868 0.185 0.000 1.102 80 T HN 0.446 nan 8.240 nan 0.000 0.469 81 I N 4.026 124.618 120.570 0.037 0.000 2.512 81 I HA 0.599 4.769 4.170 -0.000 0.000 0.287 81 I C -1.390 174.782 176.117 0.091 0.000 1.069 81 I CA -1.035 60.241 61.300 -0.039 0.000 1.056 81 I CB 1.579 39.592 38.000 0.020 0.000 1.229 81 I HN 0.607 nan 8.210 nan 0.000 0.429 82 F N 4.090 124.102 119.950 0.103 0.000 2.591 82 F HA 0.919 5.446 4.527 -0.000 0.000 0.309 82 F C -0.498 175.377 175.800 0.125 0.000 1.098 82 F CA -1.519 56.547 58.000 0.109 0.000 0.937 82 F CB 0.990 40.055 39.000 0.107 0.000 1.250 82 F HN 0.405 nan 8.300 nan 0.000 0.447 83 A N 2.732 125.790 122.820 0.397 0.000 2.331 83 A HA 0.647 4.967 4.320 -0.000 0.000 0.283 83 A C -1.946 175.836 177.584 0.330 0.000 1.142 83 A CA -0.475 51.737 52.037 0.293 0.000 0.812 83 A CB 0.371 19.468 19.000 0.161 0.000 1.074 83 A HN 0.947 nan 8.150 nan 0.000 0.497 84 Y N 0.884 121.276 120.300 0.153 0.000 2.442 84 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 84 Y C 0.093 175.979 175.900 -0.023 0.000 0.976 84 Y CA 0.159 58.289 58.100 0.051 0.000 1.040 84 Y CB 1.938 40.464 38.460 0.110 0.000 1.228 84 Y HN 1.367 nan 8.280 nan 0.000 0.451 85 G N 4.398 112.967 108.800 -0.384 0.000 2.347 85 G HA2 0.274 4.234 3.960 -0.000 0.000 0.303 85 G HA3 0.274 4.234 3.960 -0.000 0.000 0.303 85 G C -1.918 172.819 174.900 -0.272 0.000 1.481 85 G CA -0.859 44.115 45.100 -0.210 0.000 0.914 85 G HN 0.898 nan 8.290 nan 0.000 0.638 86 Q N -0.317 119.377 119.800 -0.177 0.000 2.474 86 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 86 Q C 0.164 176.098 176.000 -0.110 0.000 1.048 86 Q CA 0.124 55.839 55.803 -0.146 0.000 0.922 86 Q CB 0.218 28.902 28.738 -0.090 0.000 1.288 86 Q HN 0.388 nan 8.270 nan 0.000 0.484 87 T N 2.220 116.717 114.554 -0.095 0.000 2.905 87 T HA 0.002 4.352 4.350 -0.000 0.000 0.299 87 T C 0.439 175.115 174.700 -0.040 0.000 1.024 87 T CA 0.797 62.857 62.100 -0.067 0.000 1.151 87 T CB 0.037 68.870 68.868 -0.057 0.000 0.987 87 T HN 0.792 nan 8.240 nan 0.000 0.535 88 S N 0.682 116.364 115.700 -0.031 0.000 2.765 88 S HA -0.229 4.241 4.470 -0.000 0.000 0.266 88 S C 1.755 176.345 174.600 -0.016 0.000 1.302 88 S CA 1.002 59.193 58.200 -0.016 0.000 1.274 88 S CB -1.784 61.412 63.200 -0.006 0.000 1.559 88 S HN 1.002 nan 8.310 nan 0.000 0.658 89 S N 0.506 116.189 115.700 -0.028 0.000 2.428 89 S HA 0.398 4.868 4.470 -0.000 0.000 0.230 89 S C 1.592 176.182 174.600 -0.018 0.000 1.014 89 S CA 1.090 59.270 58.200 -0.034 0.000 0.957 89 S CB 0.101 63.264 63.200 -0.061 0.000 0.784 89 S HN 2.015 nan 8.310 nan 0.000 0.499 90 G N 0.825 109.626 108.800 0.001 0.000 2.165 90 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.144 90 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.144 90 G C 0.495 175.441 174.900 0.076 0.000 1.049 90 G CA 0.035 45.162 45.100 0.045 0.000 0.741 90 G HN 0.390 nan 8.290 nan 0.000 0.493 91 K N -0.215 120.211 120.400 0.043 0.000 2.025 91 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 91 K C 2.472 179.106 176.600 0.057 0.000 1.049 91 K CA 1.823 58.140 56.287 0.050 0.000 0.933 91 K CB -0.173 32.342 32.500 0.025 0.000 0.714 91 K HN 0.263 nan 8.250 nan 0.000 0.438 92 T N 0.266 114.852 114.554 0.053 0.000 2.857 92 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 92 T C 1.668 176.394 174.700 0.044 0.000 1.048 92 T CA 0.896 63.022 62.100 0.043 0.000 1.139 92 T CB -0.286 68.604 68.868 0.037 0.000 0.874 92 T HN 0.342 nan 8.240 nan 0.000 0.455 93 H N 0.973 120.039 119.070 -0.006 0.000 2.352 93 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 93 H C 2.042 177.359 175.328 -0.017 0.000 1.097 93 H CA 1.777 57.818 56.048 -0.011 0.000 1.311 93 H CB -0.084 29.675 29.762 -0.006 0.000 1.377 93 H HN 0.254 nan 8.280 nan 0.000 0.504 94 T N 1.330 115.886 114.554 0.003 0.000 2.701 94 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 94 T C 2.264 176.925 174.700 -0.065 0.000 1.040 94 T CA 1.442 63.518 62.100 -0.040 0.000 1.147 94 T CB -0.059 68.831 68.868 0.036 0.000 0.865 94 T HN 0.240 nan 8.240 nan 0.000 0.426 95 M N 0.741 120.329 119.600 -0.021 0.000 2.200 95 M HA 0.080 4.560 4.480 -0.000 0.000 0.265 95 M C 2.012 178.269 176.300 -0.073 0.000 1.066 95 M CA 1.510 56.800 55.300 -0.017 0.000 1.127 95 M CB -0.763 31.854 32.600 0.028 0.000 1.379 95 M HN 0.352 nan 8.290 nan 0.000 0.420 96 E N -0.766 119.379 120.200 -0.091 0.000 2.192 96 E HA 0.283 4.633 4.350 -0.000 0.000 0.196 96 E C 1.109 177.609 176.600 -0.167 0.000 0.922 96 E CA 0.445 56.769 56.400 -0.128 0.000 0.924 96 E CB 0.368 30.017 29.700 -0.086 0.000 0.911 96 E HN 0.450 nan 8.360 nan 0.000 0.478 97 G N 2.107 110.799 108.800 -0.180 0.000 2.569 97 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.259 97 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.259 97 G C -0.289 174.542 174.900 -0.116 0.000 1.263 97 G CA -0.257 44.697 45.100 -0.243 0.000 0.928 97 G HN 0.064 nan 8.290 nan 0.000 0.572 98 K N 1.306 121.650 120.400 -0.094 0.000 2.171 98 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 98 K C 1.995 178.538 176.600 -0.095 0.000 1.110 98 K CA -0.233 56.028 56.287 -0.043 0.000 0.952 98 K CB 0.223 32.718 32.500 -0.008 0.000 1.309 98 K HN 0.480 nan 8.250 nan 0.000 0.414 99 L N 1.515 122.657 121.223 -0.135 0.000 2.082 99 L HA -0.317 4.023 4.340 -0.000 0.000 0.223 99 L C 1.076 177.674 176.870 -0.453 0.000 1.086 99 L CA 1.994 56.647 54.840 -0.312 0.000 0.793 99 L CB -0.247 41.586 42.059 -0.378 0.000 0.896 99 L HN 0.708 nan 8.230 nan 0.000 0.441 100 H N -2.829 116.206 119.070 -0.057 0.000 2.586 100 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 100 H C 0.143 175.443 175.328 -0.047 0.000 0.997 100 H CA -0.374 55.642 56.048 -0.052 0.000 1.177 100 H CB 0.139 29.877 29.762 -0.040 0.000 1.471 100 H HN 0.154 nan 8.280 nan 0.000 0.538 101 D N 2.515 122.926 120.400 0.018 0.000 2.325 101 D HA -0.001 4.639 4.640 -0.000 0.000 0.251 101 D C -1.419 174.864 176.300 -0.030 0.000 1.196 101 D CA -1.886 52.117 54.000 0.004 0.000 0.866 101 D CB 1.634 42.435 40.800 0.002 0.000 1.101 101 D HN 0.132 nan 8.370 nan 0.000 0.476 102 P HA -0.207 nan 4.420 nan 0.000 0.217 102 P C 1.020 178.292 177.300 -0.047 0.000 1.151 102 P CA 1.233 64.311 63.100 -0.038 0.000 0.849 102 P CB 0.464 32.151 31.700 -0.022 0.000 0.787 103 E N -0.489 119.691 120.200 -0.032 0.000 2.216 103 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 103 E C 2.085 178.662 176.600 -0.038 0.000 0.973 103 E CA 0.705 57.087 56.400 -0.029 0.000 0.851 103 E CB -0.403 29.291 29.700 -0.011 0.000 0.804 103 E HN 0.184 nan 8.360 nan 0.000 0.477 104 G N 1.472 110.249 108.800 -0.038 0.000 2.986 104 G HA2 0.095 4.055 3.960 -0.000 0.000 0.213 104 G HA3 0.095 4.055 3.960 -0.000 0.000 0.213 104 G C 0.859 175.688 174.900 -0.118 0.000 1.156 104 G CA -0.137 44.934 45.100 -0.049 0.000 0.763 104 G HN 0.223 nan 8.290 nan 0.000 0.547 105 M N 0.525 120.050 119.600 -0.126 0.000 2.232 105 M HA 0.578 5.058 4.480 -0.000 0.000 0.321 105 M C 0.657 176.836 176.300 -0.202 0.000 1.101 105 M CA 0.109 55.307 55.300 -0.170 0.000 1.181 105 M CB 0.716 33.210 32.600 -0.176 0.000 1.432 105 M HN -0.079 nan 8.290 nan 0.000 0.457 106 G N 1.320 109.992 108.800 -0.212 0.000 2.583 106 G HA2 0.474 4.434 3.960 -0.000 0.000 0.280 106 G HA3 0.474 4.434 3.960 -0.000 0.000 0.280 106 G C 0.595 175.410 174.900 -0.142 0.000 1.376 106 G CA -0.996 43.988 45.100 -0.193 0.000 1.043 106 G HN 0.900 nan 8.290 nan 0.000 0.538 107 I N -0.147 120.385 120.570 -0.063 0.000 2.118 107 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 107 I C 2.696 178.813 176.117 -0.000 0.000 1.070 107 I CA 1.274 62.600 61.300 0.044 0.000 1.327 107 I CB -0.296 37.755 38.000 0.085 0.000 1.034 107 I HN 0.373 nan 8.210 nan 0.000 0.405 108 I N 1.051 121.590 120.570 -0.051 0.000 2.091 108 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 108 I C -0.262 175.769 176.117 -0.144 0.000 1.061 108 I CA 1.729 62.975 61.300 -0.089 0.000 1.317 108 I CB -2.071 35.809 38.000 -0.199 0.000 1.031 108 I HN 0.206 nan 8.210 nan 0.000 0.401 109 P HA -0.164 nan 4.420 nan 0.000 0.218 109 P C 1.423 178.600 177.300 -0.204 0.000 1.148 109 P CA 1.627 64.597 63.100 -0.217 0.000 0.822 109 P CB -0.193 31.351 31.700 -0.259 0.000 0.784 110 R N -0.452 119.881 120.500 -0.279 0.000 2.073 110 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 110 R C 2.652 178.715 176.300 -0.395 0.000 1.120 110 R CA 0.992 56.794 56.100 -0.498 0.000 0.967 110 R CB -0.725 29.002 30.300 -0.955 0.000 0.862 110 R HN 0.230 nan 8.270 nan 0.000 0.436 111 I N 0.498 120.993 120.570 -0.125 0.000 2.286 111 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 111 I C 2.228 178.367 176.117 0.036 0.000 1.115 111 I CA 1.124 62.482 61.300 0.098 0.000 1.392 111 I CB -0.220 37.874 38.000 0.157 0.000 1.065 111 I HN -0.011 nan 8.210 nan 0.000 0.418 112 V N 0.674 120.600 119.914 0.021 0.000 2.343 112 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 112 V C 2.432 178.614 176.094 0.146 0.000 1.051 112 V CA 1.868 64.227 62.300 0.098 0.000 1.036 112 V CB -0.715 31.154 31.823 0.075 0.000 0.654 112 V HN 0.502 nan 8.190 nan 0.000 0.451 113 Q N -0.558 119.267 119.800 0.042 0.000 2.046 113 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 113 Q C 2.082 178.118 176.000 0.061 0.000 0.975 113 Q CA 1.815 57.651 55.803 0.054 0.000 0.836 113 Q CB -0.335 28.382 28.738 -0.034 0.000 0.896 113 Q HN 0.564 nan 8.270 nan 0.000 0.428 114 D N 0.853 121.263 120.400 0.017 0.000 2.123 114 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 114 D C 1.771 178.073 176.300 0.003 0.000 0.992 114 D CA 0.931 54.959 54.000 0.048 0.000 0.833 114 D CB -0.130 40.748 40.800 0.130 0.000 0.954 114 D HN 0.175 nan 8.370 nan 0.000 0.455 115 I N -0.371 120.156 120.570 -0.072 0.000 2.163 115 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 115 I C 1.781 177.637 176.117 -0.435 0.000 1.085 115 I CA 0.986 62.124 61.300 -0.269 0.000 1.347 115 I CB -0.230 37.526 38.000 -0.406 0.000 1.044 115 I HN -0.012 nan 8.210 nan 0.000 0.408 116 F N 0.790 120.593 119.950 -0.245 0.000 2.367 116 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 116 F C 2.297 177.786 175.800 -0.519 0.000 1.094 116 F CA 0.777 58.462 58.000 -0.525 0.000 1.409 116 F CB -0.654 38.037 39.000 -0.514 0.000 1.064 116 F HN 0.092 nan 8.300 nan 0.000 0.528 117 N N -0.385 118.298 118.700 -0.029 0.000 2.120 117 N HA -0.245 4.495 4.740 -0.000 0.000 0.188 117 N C 1.810 177.329 175.510 0.015 0.000 1.024 117 N CA 1.330 54.415 53.050 0.059 0.000 0.852 117 N CB -0.930 37.610 38.487 0.089 0.000 1.003 117 N HN 0.315 nan 8.380 nan 0.000 0.424 118 Y N 1.840 122.064 120.300 -0.128 0.000 2.070 118 Y HA -0.110 4.440 4.550 -0.000 0.000 0.280 118 Y C 2.267 178.057 175.900 -0.183 0.000 1.148 118 Y CA 1.418 59.439 58.100 -0.132 0.000 1.125 118 Y CB -0.609 37.748 38.460 -0.172 0.000 0.975 118 Y HN -0.042 nan 8.280 nan 0.000 0.492 119 I N -0.714 119.574 120.570 -0.469 0.000 2.151 119 I HA -0.399 3.771 4.170 -0.000 0.000 0.243 119 I C 1.870 177.850 176.117 -0.229 0.000 1.080 119 I CA 1.611 62.553 61.300 -0.598 0.000 1.339 119 I CB -0.707 36.846 38.000 -0.746 0.000 1.039 119 I HN 0.234 nan 8.210 nan 0.000 0.409 120 Y N 0.533 120.764 120.300 -0.116 0.000 2.569 120 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 120 Y C 2.741 178.589 175.900 -0.086 0.000 1.144 120 Y CA 0.484 58.553 58.100 -0.051 0.000 1.321 120 Y CB -0.965 37.496 38.460 0.003 0.000 0.982 120 Y HN 0.130 nan 8.280 nan 0.000 0.558 121 S N -1.098 114.581 115.700 -0.035 0.000 2.439 121 S HA 0.052 4.521 4.470 -0.000 0.000 0.224 121 S C 0.963 175.492 174.600 -0.119 0.000 1.029 121 S CA 0.165 58.313 58.200 -0.086 0.000 0.946 121 S CB 0.036 63.148 63.200 -0.147 0.000 0.797 121 S HN 0.078 nan 8.310 nan 0.000 0.504 122 M N 2.038 121.514 119.600 -0.207 0.000 2.198 122 M HA 0.286 4.766 4.480 -0.000 0.000 0.315 122 M C 0.408 176.708 176.300 -0.002 0.000 1.134 122 M CA -0.866 54.368 55.300 -0.110 0.000 1.171 122 M CB -0.270 32.271 32.600 -0.099 0.000 1.413 122 M HN 0.013 nan 8.290 nan 0.000 0.467 123 D N 0.630 121.041 120.400 0.019 0.000 2.372 123 D HA -0.002 4.638 4.640 -0.000 0.000 0.243 123 D C 0.999 177.330 176.300 0.051 0.000 1.297 123 D CA 0.154 54.173 54.000 0.031 0.000 0.958 123 D CB 0.617 41.432 40.800 0.024 0.000 1.114 123 D HN 0.670 nan 8.370 nan 0.000 0.496 124 E N -0.144 120.081 120.200 0.043 0.000 2.427 124 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 124 E C 1.102 177.725 176.600 0.039 0.000 1.028 124 E CA 0.350 56.779 56.400 0.048 0.000 0.864 124 E CB -0.461 29.260 29.700 0.035 0.000 0.813 124 E HN 0.428 nan 8.360 nan 0.000 0.514 125 N N 1.231 119.947 118.700 0.028 0.000 2.364 125 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 125 N C 0.227 175.735 175.510 -0.004 0.000 1.022 125 N CA 0.573 53.630 53.050 0.013 0.000 0.883 125 N CB -0.174 38.319 38.487 0.010 0.000 0.965 125 N HN 0.159 nan 8.380 nan 0.000 0.438 126 L N 1.784 123.011 121.223 0.007 0.000 2.257 126 L HA 0.282 4.622 4.340 -0.000 0.000 0.290 126 L C -0.248 176.588 176.870 -0.057 0.000 1.044 126 L CA -0.157 54.642 54.840 -0.068 0.000 0.810 126 L CB 1.149 43.217 42.059 0.016 0.000 1.193 126 L HN 0.054 nan 8.230 nan 0.000 0.425 127 E N 4.424 124.528 120.200 -0.161 0.000 2.145 127 E HA 0.347 4.696 4.350 -0.000 0.000 0.262 127 E C -1.235 175.300 176.600 -0.108 0.000 0.883 127 E CA -0.399 55.979 56.400 -0.036 0.000 0.748 127 E CB 1.247 30.981 29.700 0.056 0.000 1.140 127 E HN 0.245 nan 8.360 nan 0.000 0.417 128 F N 1.376 121.359 119.950 0.056 0.000 2.404 128 F HA 0.307 4.834 4.527 -0.000 0.000 0.339 128 F C 0.261 176.060 175.800 -0.001 0.000 1.105 128 F CA -0.603 57.446 58.000 0.081 0.000 1.087 128 F CB 0.956 39.967 39.000 0.017 0.000 1.143 128 F HN 0.420 nan 8.300 nan 0.000 0.491 129 H N 3.485 122.686 119.070 0.219 0.000 2.860 129 H HA 0.500 5.056 4.556 -0.000 0.000 0.312 129 H C -0.785 174.687 175.328 0.241 0.000 0.995 129 H CA -0.448 55.727 56.048 0.212 0.000 1.311 129 H CB 0.937 30.792 29.762 0.155 0.000 1.478 129 H HN 0.415 nan 8.280 nan 0.000 0.508 130 I N 4.339 125.106 120.570 0.328 0.000 2.382 130 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 130 I C -0.473 175.769 176.117 0.209 0.000 1.002 130 I CA -0.768 60.661 61.300 0.216 0.000 1.135 130 I CB 1.155 39.221 38.000 0.110 0.000 1.288 130 I HN 0.445 nan 8.210 nan 0.000 0.448 131 K N 6.285 126.709 120.400 0.041 0.000 2.324 131 K HA 0.808 5.128 4.320 -0.000 0.000 0.253 131 K C -0.828 175.671 176.600 -0.168 0.000 0.932 131 K CA -0.819 55.358 56.287 -0.183 0.000 0.799 131 K CB 2.618 34.739 32.500 -0.631 0.000 1.154 131 K HN 0.384 nan 8.250 nan 0.000 0.425 132 V N -1.301 118.519 119.914 -0.156 0.000 2.919 132 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 132 V C -0.618 175.378 176.094 -0.164 0.000 1.077 132 V CA -0.560 61.604 62.300 -0.226 0.000 0.977 132 V CB 1.713 33.411 31.823 -0.208 0.000 1.039 132 V HN 0.843 nan 8.190 nan 0.000 0.441 133 S N 1.468 117.044 115.700 -0.206 0.000 2.569 133 S HA 0.772 5.242 4.470 -0.000 0.000 0.280 133 S C -1.809 172.860 174.600 0.116 0.000 1.111 133 S CA -0.349 57.875 58.200 0.041 0.000 0.887 133 S CB 1.707 65.003 63.200 0.160 0.000 1.095 133 S HN 0.971 nan 8.310 nan 0.000 0.476 134 Y N 3.709 124.104 120.300 0.157 0.000 2.359 134 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 134 Y C -1.632 174.402 175.900 0.223 0.000 1.098 134 Y CA -2.060 56.150 58.100 0.183 0.000 1.272 134 Y CB 0.107 38.751 38.460 0.306 0.000 1.112 134 Y HN 0.677 nan 8.280 nan 0.000 0.481 135 F N 2.109 122.197 119.950 0.229 0.000 2.679 135 F HA 0.921 5.448 4.527 -0.000 0.000 0.341 135 F C -0.937 174.892 175.800 0.048 0.000 1.095 135 F CA -1.275 56.762 58.000 0.061 0.000 1.004 135 F CB 1.729 40.779 39.000 0.084 0.000 1.388 135 F HN 0.305 nan 8.300 nan 0.000 0.505 136 E N 0.572 120.937 120.200 0.274 0.000 2.383 136 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 136 E C -1.938 174.839 176.600 0.296 0.000 0.918 136 E CA -0.938 55.565 56.400 0.171 0.000 0.764 136 E CB 2.774 32.506 29.700 0.055 0.000 1.252 136 E HN 0.738 nan 8.360 nan 0.000 0.449 137 I N 2.923 123.657 120.570 0.273 0.000 2.382 137 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 137 I C -1.434 174.819 176.117 0.226 0.000 1.002 137 I CA -1.008 60.458 61.300 0.276 0.000 1.135 137 I CB 1.056 39.248 38.000 0.319 0.000 1.288 137 I HN 0.533 nan 8.210 nan 0.000 0.448 138 Y N 6.763 127.089 120.300 0.043 0.000 2.391 138 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 138 Y C 0.354 176.257 175.900 0.005 0.000 0.965 138 Y CA -1.191 56.893 58.100 -0.027 0.000 1.067 138 Y CB 1.334 39.806 38.460 0.021 0.000 1.199 138 Y HN 0.483 nan 8.280 nan 0.000 0.450 139 L N 5.955 126.824 121.223 -0.590 0.000 3.742 139 L HA -0.343 3.997 4.340 -0.000 0.000 0.431 139 L C 0.275 177.036 176.870 -0.181 0.000 1.220 139 L CA 1.361 55.923 54.840 -0.463 0.000 0.863 139 L CB -1.051 40.628 42.059 -0.633 0.000 1.751 139 L HN 0.965 nan 8.230 nan 0.000 0.922 140 D N -0.650 119.704 120.400 -0.078 0.000 3.059 140 D HA -0.196 4.444 4.640 -0.000 0.000 0.220 140 D C 0.277 176.582 176.300 0.008 0.000 1.169 140 D CA 1.851 55.846 54.000 -0.009 0.000 0.902 140 D CB -0.081 40.705 40.800 -0.023 0.000 1.116 140 D HN 0.568 nan 8.370 nan 0.000 0.417 141 K N 0.148 120.563 120.400 0.026 0.000 2.324 141 K HA 0.543 4.863 4.320 -0.000 0.000 0.253 141 K C -0.105 176.552 176.600 0.095 0.000 0.932 141 K CA -0.899 55.416 56.287 0.047 0.000 0.799 141 K CB 1.624 34.150 32.500 0.043 0.000 1.154 141 K HN 0.086 nan 8.250 nan 0.000 0.425 142 I N 3.024 123.631 120.570 0.061 0.000 2.342 142 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 142 I C 0.186 176.348 176.117 0.075 0.000 1.010 142 I CA -0.410 60.936 61.300 0.078 0.000 1.308 142 I CB 0.920 38.885 38.000 -0.058 0.000 1.400 142 I HN 0.391 nan 8.210 nan 0.000 0.488 143 R N 4.614 125.194 120.500 0.134 0.000 2.562 143 R HA 0.267 4.607 4.340 -0.000 0.000 0.298 143 R C -0.994 175.382 176.300 0.126 0.000 0.961 143 R CA -0.725 55.435 56.100 0.100 0.000 0.881 143 R CB 1.493 31.847 30.300 0.090 0.000 1.159 143 R HN 0.512 nan 8.270 nan 0.000 0.450 144 D N 4.611 125.064 120.400 0.088 0.000 2.325 144 D HA 0.068 4.707 4.640 -0.000 0.000 0.251 144 D C 0.976 177.315 176.300 0.066 0.000 1.196 144 D CA -0.091 53.977 54.000 0.113 0.000 0.866 144 D CB 1.131 41.978 40.800 0.078 0.000 1.101 144 D HN 0.595 nan 8.370 nan 0.000 0.476 145 L N 3.494 124.735 121.223 0.030 0.000 2.465 145 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 145 L C 1.908 178.792 176.870 0.024 0.000 1.145 145 L CA 0.402 55.199 54.840 -0.072 0.000 0.834 145 L CB 0.022 41.845 42.059 -0.393 0.000 0.944 145 L HN 0.453 nan 8.230 nan 0.000 0.451 146 L N -0.924 120.356 121.223 0.096 0.000 2.567 146 L HA 0.108 4.448 4.340 -0.000 0.000 0.225 146 L C -0.069 176.849 176.870 0.080 0.000 1.119 146 L CA 0.243 55.153 54.840 0.117 0.000 0.871 146 L CB 0.140 42.291 42.059 0.154 0.000 1.036 146 L HN 0.149 nan 8.230 nan 0.000 0.459 147 D N -0.774 119.663 120.400 0.061 0.000 2.634 147 D HA 0.046 4.686 4.640 -0.000 0.000 0.236 147 D C 0.809 177.129 176.300 0.033 0.000 1.323 147 D CA -0.184 53.843 54.000 0.045 0.000 0.884 147 D CB 0.731 41.558 40.800 0.044 0.000 1.496 147 D HN -0.090 nan 8.370 nan 0.000 0.525 148 V N 1.043 120.972 119.914 0.024 0.000 3.186 148 V HA -0.103 4.017 4.120 -0.000 0.000 0.270 148 V C 1.827 177.929 176.094 0.012 0.000 1.149 148 V CA 1.833 64.141 62.300 0.013 0.000 1.160 148 V CB -1.024 30.799 31.823 -0.000 0.000 0.758 148 V HN 0.478 nan 8.190 nan 0.000 0.516 149 S N -0.360 115.349 115.700 0.015 0.000 2.402 149 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 149 S C 1.041 175.648 174.600 0.011 0.000 1.021 149 S CA 0.414 58.621 58.200 0.012 0.000 0.974 149 S CB -0.457 62.751 63.200 0.012 0.000 0.800 149 S HN 0.589 nan 8.310 nan 0.000 0.484 150 K N 3.057 123.465 120.400 0.013 0.000 2.273 150 K HA 0.252 4.572 4.320 -0.000 0.000 0.287 150 K C 0.711 177.320 176.600 0.014 0.000 1.089 150 K CA 0.334 56.625 56.287 0.008 0.000 0.909 150 K CB 0.840 33.341 32.500 0.002 0.000 1.123 150 K HN 0.537 nan 8.250 nan 0.000 0.473 151 T N -1.559 113.003 114.554 0.015 0.000 3.044 151 T HA 0.107 4.456 4.350 -0.000 0.000 0.260 151 T C 0.434 175.152 174.700 0.030 0.000 1.019 151 T CA -0.210 61.907 62.100 0.029 0.000 0.921 151 T CB 0.018 68.906 68.868 0.033 0.000 1.053 151 T HN 0.282 nan 8.240 nan 0.000 0.533 152 N N 1.133 119.838 118.700 0.009 0.000 2.664 152 N HA 0.336 5.076 4.740 -0.000 0.000 0.287 152 N C -0.750 174.746 175.510 -0.023 0.000 1.869 152 N CA -0.451 52.600 53.050 0.002 0.000 0.832 152 N CB -0.083 38.408 38.487 0.007 0.000 1.293 152 N HN 0.359 nan 8.380 nan 0.000 0.498 153 L N 0.309 121.504 121.223 -0.048 0.000 2.483 153 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 153 L C 0.656 177.465 176.870 -0.103 0.000 1.220 153 L CA 0.153 54.936 54.840 -0.096 0.000 0.833 153 L CB 0.518 42.488 42.059 -0.147 0.000 1.102 153 L HN 0.193 nan 8.230 nan 0.000 0.490 154 S N 0.738 116.369 115.700 -0.115 0.000 2.565 154 S HA 0.475 4.945 4.470 -0.000 0.000 0.290 154 S C -0.360 174.189 174.600 -0.086 0.000 1.150 154 S CA -0.710 57.463 58.200 -0.044 0.000 1.058 154 S CB 2.015 65.286 63.200 0.118 0.000 1.032 154 S HN 0.273 nan 8.310 nan 0.000 0.510 155 V N 3.732 123.637 119.914 -0.015 0.000 2.407 155 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 155 V C -0.448 175.685 176.094 0.064 0.000 1.037 155 V CA -0.282 61.973 62.300 -0.075 0.000 0.900 155 V CB 0.606 32.385 31.823 -0.073 0.000 0.983 155 V HN 0.802 nan 8.190 nan 0.000 0.459 156 H N 1.761 120.593 119.070 -0.396 0.000 2.927 156 H HA 0.625 5.181 4.556 -0.000 0.000 0.316 156 H C -0.559 174.807 175.328 0.062 0.000 1.403 156 H CA -1.045 54.879 56.048 -0.207 0.000 1.288 156 H CB 1.179 30.790 29.762 -0.251 0.000 1.944 156 H HN 0.593 nan 8.280 nan 0.000 0.629 157 E N 0.978 121.394 120.200 0.359 0.000 2.171 157 E HA 0.220 4.570 4.350 -0.000 0.000 0.271 157 E C -0.793 176.007 176.600 0.334 0.000 0.916 157 E CA -0.813 55.781 56.400 0.324 0.000 0.774 157 E CB 1.632 31.414 29.700 0.136 0.000 1.128 157 E HN 0.581 nan 8.360 nan 0.000 0.403 158 D N 1.507 121.986 120.400 0.132 0.000 2.356 158 D HA -0.082 4.558 4.640 -0.000 0.000 0.258 158 D C 1.082 177.345 176.300 -0.062 0.000 1.279 158 D CA -0.299 53.594 54.000 -0.178 0.000 1.016 158 D CB 0.575 41.193 40.800 -0.304 0.000 1.107 158 D HN 0.408 nan 8.370 nan 0.000 0.544 159 K N -0.624 119.717 120.400 -0.099 0.000 2.280 159 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 159 K C 0.272 176.847 176.600 -0.041 0.000 1.047 159 K CA 1.319 57.572 56.287 -0.057 0.000 0.942 159 K CB -0.582 31.877 32.500 -0.069 0.000 0.739 159 K HN 0.351 nan 8.250 nan 0.000 0.457 160 N N 0.808 119.484 118.700 -0.041 0.000 2.279 160 N HA 0.175 4.915 4.740 -0.000 0.000 0.226 160 N C -0.966 174.541 175.510 -0.005 0.000 1.126 160 N CA -0.351 52.685 53.050 -0.024 0.000 0.846 160 N CB 0.534 39.006 38.487 -0.025 0.000 1.050 160 N HN 0.123 nan 8.380 nan 0.000 0.502 161 R N -0.455 120.048 120.500 0.005 0.000 3.422 161 R HA -0.134 4.206 4.340 -0.000 0.000 0.267 161 R C -1.130 175.189 176.300 0.032 0.000 1.074 161 R CA 0.260 56.375 56.100 0.024 0.000 0.718 161 R CB -2.276 28.032 30.300 0.014 0.000 1.157 161 R HN 0.042 nan 8.270 nan 0.000 0.440 162 V N -0.252 119.691 119.914 0.049 0.000 2.555 162 V HA 0.370 4.489 4.120 -0.000 0.000 0.302 162 V C -1.955 174.227 176.094 0.146 0.000 1.038 162 V CA -2.470 59.869 62.300 0.065 0.000 0.887 162 V CB 2.007 33.864 31.823 0.057 0.000 0.991 162 V HN -0.091 nan 8.190 nan 0.000 0.434 163 P HA 0.173 nan 4.420 nan 0.000 0.264 163 P C -1.361 176.108 177.300 0.281 0.000 1.183 163 P CA 0.480 63.674 63.100 0.156 0.000 0.763 163 P CB -0.021 31.706 31.700 0.045 0.000 0.807 164 Y N 0.090 120.423 120.300 0.055 0.000 2.558 164 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 164 Y C -1.513 174.375 175.900 -0.020 0.000 1.125 164 Y CA -1.651 56.480 58.100 0.052 0.000 1.039 164 Y CB 0.377 38.868 38.460 0.053 0.000 1.331 164 Y HN -0.013 nan 8.280 nan 0.000 0.456 165 V N 4.475 124.238 119.914 -0.252 0.000 2.397 165 V HA 0.123 4.243 4.120 -0.000 0.000 0.262 165 V C 0.446 176.260 176.094 -0.466 0.000 1.047 165 V CA -0.367 61.667 62.300 -0.444 0.000 1.003 165 V CB 0.055 31.494 31.823 -0.639 0.000 1.037 165 V HN 0.747 nan 8.190 nan 0.000 0.480 166 K N 4.107 124.097 120.400 -0.683 0.000 2.368 166 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 166 K C 1.148 177.577 176.600 -0.285 0.000 1.035 166 K CA 0.769 56.713 56.287 -0.572 0.000 0.973 166 K CB 0.425 32.375 32.500 -0.916 0.000 0.957 166 K HN 0.964 nan 8.250 nan 0.000 0.474 167 G N 2.784 111.506 108.800 -0.130 0.000 2.159 167 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 167 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 167 G C 0.113 174.980 174.900 -0.055 0.000 0.977 167 G CA 0.091 45.143 45.100 -0.081 0.000 0.652 167 G HN 0.735 nan 8.290 nan 0.000 0.531 168 C N 1.662 120.928 119.300 -0.056 0.000 2.463 168 C HA 0.688 5.148 4.460 -0.000 0.000 0.380 168 C C 1.491 176.496 174.990 0.025 0.000 1.264 168 C CA 0.442 59.448 59.018 -0.020 0.000 2.161 168 C CB -0.131 27.577 27.740 -0.053 0.000 2.515 168 C HN 0.555 nan 8.230 nan 0.000 0.565 169 T N 5.122 119.706 114.554 0.050 0.000 2.934 169 T HA 0.085 4.435 4.350 -0.000 0.000 0.306 169 T C -0.213 174.503 174.700 0.026 0.000 1.042 169 T CA 0.768 62.896 62.100 0.046 0.000 1.145 169 T CB -0.000 68.911 68.868 0.072 0.000 0.982 169 T HN 0.757 nan 8.240 nan 0.000 0.544 170 E N 3.053 123.228 120.200 -0.041 0.000 2.331 170 E HA 0.206 4.556 4.350 -0.000 0.000 0.243 170 E C -0.331 176.127 176.600 -0.236 0.000 0.925 170 E CA -0.857 55.453 56.400 -0.150 0.000 0.760 170 E CB 1.007 30.570 29.700 -0.228 0.000 1.254 170 E HN 0.261 nan 8.360 nan 0.000 0.419 171 R N 1.839 122.259 120.500 -0.134 0.000 2.390 171 R HA 0.295 4.635 4.340 -0.000 0.000 0.291 171 R C -0.312 175.906 176.300 -0.137 0.000 1.070 171 R CA -0.254 55.805 56.100 -0.068 0.000 1.014 171 R CB 0.279 30.609 30.300 0.051 0.000 1.007 171 R HN 0.325 nan 8.270 nan 0.000 0.466 172 F N 2.048 122.049 119.950 0.086 0.000 2.404 172 F HA 0.229 4.756 4.527 -0.000 0.000 0.345 172 F C 0.753 176.615 175.800 0.104 0.000 1.110 172 F CA -0.494 57.562 58.000 0.095 0.000 1.130 172 F CB 1.224 40.278 39.000 0.089 0.000 1.129 172 F HN 0.174 nan 8.300 nan 0.000 0.500 173 V N 0.109 120.211 119.914 0.313 0.000 2.864 173 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 173 V C -0.512 175.750 176.094 0.280 0.000 1.073 173 V CA -0.837 61.614 62.300 0.251 0.000 0.956 173 V CB 1.424 33.398 31.823 0.251 0.000 1.023 173 V HN 0.894 nan 8.190 nan 0.000 0.435 174 C N 1.355 120.753 119.300 0.163 0.000 3.724 174 C HA 0.600 5.060 4.460 -0.000 0.000 0.327 174 C C 0.924 175.870 174.990 -0.073 0.000 1.490 174 C CA 0.482 59.597 59.018 0.161 0.000 1.825 174 C CB -0.899 26.905 27.740 0.106 0.000 2.613 174 C HN 1.138 nan 8.230 nan 0.000 0.692 175 S N -0.578 114.856 115.700 -0.444 0.000 2.596 175 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 175 S C -2.805 171.160 174.600 -1.059 0.000 1.155 175 S CA -0.738 56.923 58.200 -0.898 0.000 0.827 175 S CB 1.596 64.615 63.200 -0.301 0.000 1.130 175 S HN -0.203 nan 8.310 nan 0.000 0.467 176 P HA -0.087 nan 4.420 nan 0.000 0.215 176 P C 0.424 177.619 177.300 -0.174 0.000 1.157 176 P CA 1.659 64.524 63.100 -0.391 0.000 0.874 176 P CB -0.235 31.367 31.700 -0.164 0.000 0.790 177 D N -0.458 119.851 120.400 -0.152 0.000 2.133 177 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 177 D C 1.832 178.112 176.300 -0.033 0.000 0.997 177 D CA 1.143 55.107 54.000 -0.060 0.000 0.840 177 D CB -0.587 40.182 40.800 -0.052 0.000 0.947 177 D HN 0.342 nan 8.370 nan 0.000 0.452 178 E N -0.003 120.162 120.200 -0.058 0.000 2.110 178 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 178 E C 2.125 178.756 176.600 0.052 0.000 0.988 178 E CA 0.584 56.987 56.400 0.004 0.000 0.804 178 E CB 0.143 29.849 29.700 0.010 0.000 0.745 178 E HN 0.153 nan 8.360 nan 0.000 0.458 179 V N 1.040 120.987 119.914 0.055 0.000 2.379 179 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 179 V C 2.244 178.369 176.094 0.052 0.000 1.044 179 V CA 1.216 63.592 62.300 0.127 0.000 1.036 179 V CB -0.309 31.635 31.823 0.202 0.000 0.664 179 V HN 0.321 nan 8.190 nan 0.000 0.453 180 M N -0.124 119.483 119.600 0.013 0.000 2.117 180 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 180 M C 1.981 178.320 176.300 0.064 0.000 1.065 180 M CA 1.583 56.885 55.300 0.003 0.000 1.114 180 M CB -1.359 31.276 32.600 0.057 0.000 1.361 180 M HN 0.352 nan 8.290 nan 0.000 0.408 181 D N -0.079 120.364 120.400 0.072 0.000 2.144 181 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 181 D C 1.950 178.304 176.300 0.090 0.000 0.984 181 D CA 1.496 55.542 54.000 0.076 0.000 0.834 181 D CB -0.346 40.487 40.800 0.055 0.000 0.955 181 D HN 0.323 nan 8.370 nan 0.000 0.465 182 T N 1.185 115.799 114.554 0.100 0.000 2.708 182 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 182 T C 2.244 177.042 174.700 0.164 0.000 1.037 182 T CA 0.536 62.725 62.100 0.149 0.000 1.146 182 T CB -0.167 68.815 68.868 0.189 0.000 0.865 182 T HN 0.160 nan 8.240 nan 0.000 0.435 183 I N 1.226 121.818 120.570 0.037 0.000 2.286 183 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 183 I C 2.237 178.411 176.117 0.095 0.000 1.115 183 I CA 1.118 62.368 61.300 -0.084 0.000 1.392 183 I CB -0.322 37.445 38.000 -0.388 0.000 1.065 183 I HN 0.163 nan 8.210 nan 0.000 0.418 184 D N 0.443 120.901 120.400 0.098 0.000 2.144 184 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 184 D C 1.992 178.373 176.300 0.135 0.000 0.978 184 D CA 1.002 55.078 54.000 0.127 0.000 0.833 184 D CB -0.128 40.748 40.800 0.126 0.000 0.961 184 D HN 0.419 nan 8.370 nan 0.000 0.470 185 E N 0.454 120.737 120.200 0.139 0.000 2.077 185 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 185 E C 2.086 178.778 176.600 0.153 0.000 0.989 185 E CA 1.259 57.738 56.400 0.131 0.000 0.800 185 E CB -0.128 29.650 29.700 0.131 0.000 0.746 185 E HN 0.231 nan 8.360 nan 0.000 0.452 186 G N 1.074 110.021 108.800 0.245 0.000 2.402 186 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 186 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 186 G C 1.586 176.546 174.900 0.099 0.000 1.162 186 G CA 0.418 45.632 45.100 0.190 0.000 0.777 186 G HN 0.062 nan 8.290 nan 0.000 0.539 187 K N 0.919 121.447 120.400 0.214 0.000 2.063 187 K HA -0.068 4.251 4.320 -0.000 0.000 0.208 187 K C 2.736 179.439 176.600 0.170 0.000 1.048 187 K CA 1.265 57.650 56.287 0.162 0.000 0.928 187 K CB -0.780 31.822 32.500 0.169 0.000 0.713 187 K HN 0.313 nan 8.250 nan 0.000 0.442 188 S N 1.291 117.085 115.700 0.156 0.000 2.355 188 S HA -0.079 4.391 4.470 -0.000 0.000 0.222 188 S C 1.606 176.291 174.600 0.142 0.000 1.031 188 S CA 0.982 59.273 58.200 0.151 0.000 0.993 188 S CB -0.071 63.179 63.200 0.084 0.000 0.859 188 S HN 0.280 nan 8.310 nan 0.000 0.453 189 N N 1.251 120.000 118.700 0.082 0.000 2.309 189 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 189 N C 1.752 177.268 175.510 0.010 0.000 1.018 189 N CA 0.648 53.724 53.050 0.043 0.000 0.876 189 N CB -0.485 38.017 38.487 0.026 0.000 0.972 189 N HN 0.452 nan 8.380 nan 0.000 0.434 190 R N 0.408 120.896 120.500 -0.020 0.000 2.159 190 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 190 R C 1.509 177.700 176.300 -0.181 0.000 1.131 190 R CA 1.365 57.397 56.100 -0.113 0.000 0.982 190 R CB -0.130 30.082 30.300 -0.147 0.000 0.868 190 R HN 0.364 nan 8.270 nan 0.000 0.453 191 H N -1.088 117.935 119.070 -0.079 0.000 2.428 191 H HA 0.055 4.610 4.556 -0.000 0.000 0.296 191 H C 0.197 175.460 175.328 -0.109 0.000 1.062 191 H CA 0.825 56.818 56.048 -0.092 0.000 1.350 191 H CB 0.181 29.912 29.762 -0.053 0.000 1.403 191 H HN -0.079 nan 8.280 nan 0.000 0.533 192 V N 1.066 120.994 119.914 0.023 0.000 2.584 192 V HA 0.009 4.129 4.120 -0.000 0.000 0.303 192 V C 1.162 177.210 176.094 -0.076 0.000 1.035 192 V CA 0.653 62.943 62.300 -0.017 0.000 1.172 192 V CB -0.005 31.812 31.823 -0.010 0.000 0.896 192 V HN 0.706 nan 8.190 nan 0.000 0.486 193 A N 3.630 126.409 122.820 -0.068 0.000 2.899 193 A HA -0.136 4.184 4.320 -0.000 0.000 0.257 193 A C 0.176 177.663 177.584 -0.160 0.000 1.335 193 A CA 0.946 52.930 52.037 -0.089 0.000 0.924 193 A CB -1.969 16.986 19.000 -0.075 0.000 1.105 193 A HN 0.935 nan 8.150 nan 0.000 0.765 194 V N 0.922 120.720 119.914 -0.194 0.000 2.398 194 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 194 V C 1.485 177.492 176.094 -0.145 0.000 1.026 194 V CA 0.406 62.529 62.300 -0.295 0.000 0.868 194 V CB 1.545 33.087 31.823 -0.468 0.000 0.982 194 V HN 0.957 nan 8.190 nan 0.000 0.443 195 T N 0.059 114.545 114.554 -0.113 0.000 3.107 195 T HA 0.171 4.520 4.350 -0.000 0.000 0.249 195 T C 0.547 175.230 174.700 -0.029 0.000 1.096 195 T CA -0.014 62.056 62.100 -0.050 0.000 1.012 195 T CB -0.216 68.632 68.868 -0.033 0.000 0.977 195 T HN 0.534 nan 8.240 nan 0.000 0.527 196 N N 0.161 118.837 118.700 -0.040 0.000 3.547 196 N HA 0.077 4.817 4.740 -0.000 0.000 0.203 196 N C 0.193 175.696 175.510 -0.013 0.000 1.410 196 N CA -0.194 52.849 53.050 -0.011 0.000 0.811 196 N CB 1.094 39.581 38.487 -0.001 0.000 1.665 196 N HN 0.024 nan 8.380 nan 0.000 0.686 197 M N 2.422 122.012 119.600 -0.017 0.000 2.202 197 M HA 0.015 4.495 4.480 -0.000 0.000 0.262 197 M C 1.214 177.506 176.300 -0.013 0.000 1.063 197 M CA 1.735 57.006 55.300 -0.048 0.000 1.097 197 M CB -0.440 32.107 32.600 -0.088 0.000 1.382 197 M HN 0.406 nan 8.290 nan 0.000 0.413 198 N N 0.142 118.843 118.700 0.002 0.000 2.084 198 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 198 N C 1.609 177.111 175.510 -0.014 0.000 1.030 198 N CA 1.529 54.578 53.050 -0.003 0.000 0.849 198 N CB -0.330 38.159 38.487 0.004 0.000 1.012 198 N HN 0.449 nan 8.380 nan 0.000 0.423 199 E N 0.030 120.228 120.200 -0.004 0.000 2.046 199 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 199 E C 1.869 178.455 176.600 -0.024 0.000 0.982 199 E CA 0.662 57.058 56.400 -0.007 0.000 0.800 199 E CB -0.580 29.127 29.700 0.012 0.000 0.756 199 E HN 0.504 nan 8.360 nan 0.000 0.449 200 H N 1.675 120.667 119.070 -0.129 0.000 2.265 200 H HA -0.122 4.434 4.556 -0.000 0.000 0.295 200 H C 2.193 177.403 175.328 -0.197 0.000 1.084 200 H CA 2.869 58.778 56.048 -0.232 0.000 1.261 200 H CB -0.182 29.389 29.762 -0.318 0.000 1.360 200 H HN 0.118 nan 8.280 nan 0.000 0.487 201 S N -0.727 114.842 115.700 -0.219 0.000 2.399 201 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 201 S C 2.404 176.883 174.600 -0.201 0.000 1.022 201 S CA 1.123 59.181 58.200 -0.235 0.000 0.983 201 S CB -0.786 62.350 63.200 -0.107 0.000 0.803 201 S HN 0.609 nan 8.310 nan 0.000 0.480 202 S N 1.905 117.518 115.700 -0.146 0.000 2.423 202 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 202 S C 1.737 176.242 174.600 -0.159 0.000 1.014 202 S CA 0.262 58.387 58.200 -0.125 0.000 0.965 202 S CB -0.303 62.848 63.200 -0.082 0.000 0.785 202 S HN 0.396 nan 8.310 nan 0.000 0.495 203 R N 1.638 122.036 120.500 -0.170 0.000 2.362 203 R HA 0.320 4.660 4.340 -0.000 0.000 0.227 203 R C 0.441 176.620 176.300 -0.201 0.000 0.905 203 R CA 0.411 56.426 56.100 -0.141 0.000 1.067 203 R CB 0.066 30.374 30.300 0.013 0.000 1.078 203 R HN 0.668 nan 8.270 nan 0.000 0.516 204 S N -0.314 115.192 115.700 -0.324 0.000 2.638 204 S HA 0.477 4.947 4.470 -0.000 0.000 0.302 204 S C -0.486 173.899 174.600 -0.358 0.000 1.096 204 S CA -0.857 57.141 58.200 -0.338 0.000 0.953 204 S CB 1.998 64.937 63.200 -0.436 0.000 1.107 204 S HN 0.126 nan 8.310 nan 0.000 0.503 205 H N 0.873 119.917 119.070 -0.044 0.000 2.488 205 H HA 0.560 5.116 4.556 -0.000 0.000 0.322 205 H C -0.577 174.731 175.328 -0.033 0.000 1.078 205 H CA -0.297 55.725 56.048 -0.044 0.000 1.260 205 H CB 1.537 31.281 29.762 -0.031 0.000 1.425 205 H HN 0.620 nan 8.280 nan 0.000 0.471 206 S N 3.786 119.540 115.700 0.089 0.000 2.438 206 S HA 0.463 4.932 4.470 -0.000 0.000 0.316 206 S C -0.419 174.221 174.600 0.067 0.000 1.084 206 S CA -0.671 57.570 58.200 0.067 0.000 1.107 206 S CB -0.263 62.998 63.200 0.101 0.000 0.981 206 S HN 0.384 nan 8.310 nan 0.000 0.466 207 I N 5.471 125.994 120.570 -0.078 0.000 2.418 207 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 207 I C -0.813 175.294 176.117 -0.016 0.000 1.008 207 I CA -0.379 60.814 61.300 -0.179 0.000 1.104 207 I CB 1.477 39.079 38.000 -0.663 0.000 1.264 207 I HN 0.582 nan 8.210 nan 0.000 0.438 208 F N 8.009 127.948 119.950 -0.018 0.000 2.411 208 F HA 0.687 5.214 4.527 -0.000 0.000 0.352 208 F C -1.120 174.681 175.800 0.002 0.000 1.123 208 F CA -0.981 56.977 58.000 -0.070 0.000 1.044 208 F CB 1.241 40.090 39.000 -0.252 0.000 1.135 208 F HN 0.298 nan 8.300 nan 0.000 0.461 209 L N 7.893 128.786 121.223 -0.551 0.000 2.333 209 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 209 L C -1.317 175.195 176.870 -0.598 0.000 1.004 209 L CA -0.439 54.136 54.840 -0.441 0.000 0.820 209 L CB 1.176 43.122 42.059 -0.189 0.000 1.247 209 L HN 0.530 nan 8.230 nan 0.000 0.416 210 I N 4.962 125.272 120.570 -0.433 0.000 2.354 210 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 210 I C -0.195 175.793 176.117 -0.216 0.000 1.007 210 I CA -0.306 60.817 61.300 -0.295 0.000 1.167 210 I CB 1.175 39.081 38.000 -0.157 0.000 1.320 210 I HN 0.669 nan 8.210 nan 0.000 0.458 211 N N 6.102 124.699 118.700 -0.171 0.000 2.439 211 N HA 0.388 5.127 4.740 -0.000 0.000 0.249 211 N C -1.162 174.328 175.510 -0.033 0.000 1.003 211 N CA -0.483 52.498 53.050 -0.114 0.000 0.942 211 N CB 1.033 39.456 38.487 -0.106 0.000 1.115 211 N HN 0.278 nan 8.380 nan 0.000 0.505 212 V N 4.080 123.987 119.914 -0.012 0.000 2.328 212 V HA 0.317 4.436 4.120 -0.000 0.000 0.278 212 V C -0.205 175.941 176.094 0.086 0.000 1.021 212 V CA -0.580 61.755 62.300 0.059 0.000 0.838 212 V CB 0.864 32.718 31.823 0.052 0.000 0.999 212 V HN 0.595 nan 8.190 nan 0.000 0.447 213 K N 5.370 125.849 120.400 0.132 0.000 2.358 213 K HA 0.606 4.926 4.320 -0.000 0.000 0.260 213 K C -0.585 176.064 176.600 0.082 0.000 0.956 213 K CA -0.618 55.715 56.287 0.077 0.000 0.834 213 K CB 2.248 34.777 32.500 0.048 0.000 1.102 213 K HN 0.873 nan 8.250 nan 0.000 0.431 214 Q N 1.532 121.297 119.800 -0.059 0.000 2.413 214 Q HA 0.460 4.800 4.340 -0.000 0.000 0.276 214 Q C -1.320 174.546 176.000 -0.223 0.000 1.099 214 Q CA -1.083 54.540 55.803 -0.300 0.000 0.814 214 Q CB 2.528 30.819 28.738 -0.745 0.000 1.379 214 Q HN 0.603 nan 8.270 nan 0.000 0.436 215 E N 1.912 121.974 120.200 -0.229 0.000 2.275 215 E HA 0.297 4.647 4.350 -0.000 0.000 0.270 215 E C -1.444 175.075 176.600 -0.135 0.000 0.882 215 E CA -0.884 55.433 56.400 -0.139 0.000 0.758 215 E CB 1.595 31.245 29.700 -0.084 0.000 1.195 215 E HN 0.585 nan 8.360 nan 0.000 0.419 216 N N 2.955 121.596 118.700 -0.099 0.000 2.426 216 N HA 0.062 4.802 4.740 -0.000 0.000 0.257 216 N C 0.642 176.129 175.510 -0.038 0.000 1.002 216 N CA 0.162 53.172 53.050 -0.067 0.000 0.942 216 N CB 1.652 40.110 38.487 -0.049 0.000 1.112 216 N HN 0.756 nan 8.380 nan 0.000 0.499 217 T N 1.145 115.684 114.554 -0.025 0.000 2.915 217 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 217 T C 1.323 176.018 174.700 -0.009 0.000 1.071 217 T CA 0.947 63.039 62.100 -0.013 0.000 1.132 217 T CB 0.144 69.010 68.868 -0.004 0.000 0.878 217 T HN 0.287 nan 8.240 nan 0.000 0.479 218 Q N 1.460 121.255 119.800 -0.008 0.000 1.941 218 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 218 Q C 2.693 178.688 176.000 -0.008 0.000 0.982 218 Q CA 2.044 57.844 55.803 -0.005 0.000 0.839 218 Q CB -1.337 27.401 28.738 -0.001 0.000 0.904 218 Q HN 0.545 nan 8.270 nan 0.000 0.427 219 T N 0.650 115.197 114.554 -0.011 0.000 3.007 219 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 219 T C -0.172 174.519 174.700 -0.015 0.000 1.107 219 T CA 0.668 62.760 62.100 -0.013 0.000 1.118 219 T CB -0.056 68.802 68.868 -0.015 0.000 0.889 219 T HN 0.225 nan 8.240 nan 0.000 0.506 220 E N 1.388 121.578 120.200 -0.017 0.000 2.246 220 E HA -0.137 4.213 4.350 -0.000 0.000 0.211 220 E C -0.222 176.368 176.600 -0.017 0.000 1.278 220 E CA 0.531 56.922 56.400 -0.015 0.000 0.694 220 E CB -1.471 28.224 29.700 -0.007 0.000 1.166 220 E HN 0.679 nan 8.360 nan 0.000 0.370 221 Q N -0.019 119.764 119.800 -0.028 0.000 2.421 221 Q HA 0.505 4.845 4.340 -0.000 0.000 0.280 221 Q C -0.869 175.102 176.000 -0.048 0.000 1.085 221 Q CA -0.826 54.959 55.803 -0.031 0.000 0.807 221 Q CB 1.516 30.234 28.738 -0.033 0.000 1.405 221 Q HN -0.016 nan 8.270 nan 0.000 0.419 222 K N 2.783 123.154 120.400 -0.048 0.000 2.426 222 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 222 K C -1.178 175.384 176.600 -0.063 0.000 0.936 222 K CA -0.499 55.749 56.287 -0.065 0.000 0.801 222 K CB 1.603 34.066 32.500 -0.062 0.000 1.139 222 K HN 0.533 nan 8.250 nan 0.000 0.424 223 L N 1.346 122.524 121.223 -0.075 0.000 2.322 223 L HA 0.548 4.888 4.340 -0.000 0.000 0.269 223 L C -0.072 176.766 176.870 -0.053 0.000 1.012 223 L CA -0.784 54.014 54.840 -0.069 0.000 0.815 223 L CB 2.061 44.077 42.059 -0.072 0.000 1.295 223 L HN 0.756 nan 8.230 nan 0.000 0.438 224 S N 0.033 115.704 115.700 -0.047 0.000 2.543 224 S HA 0.849 5.319 4.470 -0.000 0.000 0.271 224 S C -0.824 173.760 174.600 -0.026 0.000 1.148 224 S CA -0.618 57.566 58.200 -0.028 0.000 0.914 224 S CB 1.979 65.159 63.200 -0.033 0.000 1.096 224 S HN 0.912 nan 8.310 nan 0.000 0.471 225 G N 1.411 110.205 108.800 -0.011 0.000 2.719 225 G HA2 0.611 4.571 3.960 -0.000 0.000 0.298 225 G HA3 0.611 4.571 3.960 -0.000 0.000 0.298 225 G C -1.742 173.136 174.900 -0.037 0.000 1.411 225 G CA -0.895 44.201 45.100 -0.007 0.000 0.991 225 G HN 0.695 nan 8.290 nan 0.000 0.509 226 K N 0.594 120.959 120.400 -0.058 0.000 2.185 226 K HA 0.517 4.837 4.320 -0.000 0.000 0.269 226 K C -1.125 175.374 176.600 -0.169 0.000 0.987 226 K CA -0.780 55.410 56.287 -0.162 0.000 0.865 226 K CB 2.269 34.641 32.500 -0.213 0.000 1.090 226 K HN 0.257 nan 8.250 nan 0.000 0.450 227 L N 4.711 125.798 121.223 -0.227 0.000 2.324 227 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 227 L C -1.658 175.119 176.870 -0.156 0.000 1.012 227 L CA -0.443 54.321 54.840 -0.127 0.000 0.859 227 L CB 0.243 42.265 42.059 -0.061 0.000 1.224 227 L HN 0.458 nan 8.230 nan 0.000 0.429 228 Y N 5.238 125.570 120.300 0.053 0.000 2.336 228 Y HA 0.509 5.059 4.550 -0.000 0.000 0.335 228 Y C -0.198 175.764 175.900 0.104 0.000 1.046 228 Y CA -0.262 57.883 58.100 0.075 0.000 1.198 228 Y CB 1.111 39.641 38.460 0.116 0.000 1.182 228 Y HN 0.394 nan 8.280 nan 0.000 0.502 229 L N 5.116 126.516 121.223 0.295 0.000 2.345 229 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 229 L C -1.101 175.914 176.870 0.243 0.000 0.999 229 L CA -0.761 54.225 54.840 0.243 0.000 0.849 229 L CB 1.077 43.274 42.059 0.230 0.000 1.220 229 L HN 0.279 nan 8.230 nan 0.000 0.422 230 V N 1.351 121.421 119.914 0.261 0.000 2.459 230 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 230 V C -0.486 175.727 176.094 0.197 0.000 1.029 230 V CA -0.499 61.928 62.300 0.211 0.000 0.874 230 V CB 2.239 34.176 31.823 0.190 0.000 0.985 230 V HN 0.577 nan 8.190 nan 0.000 0.438 231 D N 4.557 125.038 120.400 0.134 0.000 2.485 231 D HA 0.352 4.992 4.640 -0.000 0.000 0.256 231 D C 0.127 176.481 176.300 0.089 0.000 1.141 231 D CA -0.242 53.822 54.000 0.106 0.000 0.942 231 D CB 0.539 41.389 40.800 0.083 0.000 1.003 231 D HN 0.393 nan 8.370 nan 0.000 0.507 232 L N 1.187 122.462 121.223 0.086 0.000 2.489 232 L HA 0.131 4.471 4.340 -0.000 0.000 0.285 232 L C 1.319 178.208 176.870 0.031 0.000 1.259 232 L CA -0.246 54.671 54.840 0.128 0.000 0.828 232 L CB 0.227 42.270 42.059 -0.027 0.000 1.094 232 L HN 0.289 nan 8.230 nan 0.000 0.524 233 A N 0.973 123.784 122.820 -0.015 0.000 2.296 233 A HA 0.488 4.808 4.320 -0.000 0.000 0.264 233 A C 0.498 177.947 177.584 -0.226 0.000 1.097 233 A CA 0.070 51.953 52.037 -0.256 0.000 0.811 233 A CB 0.074 18.763 19.000 -0.518 0.000 1.072 233 A HN 0.796 nan 8.150 nan 0.000 0.495 234 G N -0.266 108.405 108.800 -0.215 0.000 2.340 234 G HA2 0.348 4.308 3.960 -0.000 0.000 0.245 234 G HA3 0.348 4.308 3.960 -0.000 0.000 0.245 234 G C 0.948 175.686 174.900 -0.271 0.000 1.294 234 G CA 0.424 45.390 45.100 -0.223 0.000 0.896 234 G HN 1.336 nan 8.290 nan 0.000 0.522 235 S N 1.089 116.561 115.700 -0.381 0.000 2.562 235 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 235 S C 0.972 175.453 174.600 -0.198 0.000 0.975 235 S CA 0.188 58.146 58.200 -0.402 0.000 0.918 235 S CB -0.168 62.587 63.200 -0.742 0.000 0.772 235 S HN 0.792 nan 8.310 nan 0.000 0.531 236 E N 2.047 122.156 120.200 -0.152 0.000 2.436 236 E HA 0.128 4.478 4.350 -0.000 0.000 0.262 236 E C -0.513 176.044 176.600 -0.071 0.000 1.063 236 E CA 0.072 56.417 56.400 -0.091 0.000 0.944 236 E CB 0.613 30.268 29.700 -0.075 0.000 0.950 236 E HN 0.337 nan 8.360 nan 0.000 0.444 237 K N 0.600 120.971 120.400 -0.049 0.000 2.148 237 K HA 0.344 4.664 4.320 -0.000 0.000 0.239 237 K C 0.391 176.970 176.600 -0.033 0.000 1.018 237 K CA -0.759 55.506 56.287 -0.036 0.000 0.923 237 K CB 1.235 33.721 32.500 -0.023 0.000 1.117 237 K HN 0.548 nan 8.250 nan 0.000 0.477 252 K N 0.153 120.549 120.400 -0.007 0.000 2.499 252 K HA 0.525 4.845 4.320 -0.000 0.000 0.277 252 K C -1.388 175.203 176.600 -0.015 0.000 1.025 252 K CA -1.015 55.268 56.287 -0.006 0.000 0.900 252 K CB 0.592 33.090 32.500 -0.004 0.000 1.494 252 K HN 0.054 nan 8.250 nan 0.000 0.442 253 N N 1.232 119.923 118.700 -0.016 0.000 2.411 253 N HA 0.004 4.743 4.740 -0.000 0.000 0.261 253 N C 1.064 176.550 175.510 -0.039 0.000 1.248 253 N CA 0.233 53.264 53.050 -0.032 0.000 0.885 253 N CB 0.516 38.985 38.487 -0.030 0.000 1.062 253 N HN 0.537 nan 8.380 nan 0.000 0.471 254 I N 1.514 122.053 120.570 -0.051 0.000 2.335 254 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 254 I C 0.248 176.328 176.117 -0.062 0.000 1.129 254 I CA 1.137 62.406 61.300 -0.052 0.000 1.402 254 I CB -0.171 37.795 38.000 -0.057 0.000 1.069 254 I HN 0.382 nan 8.210 nan 0.000 0.424 255 N N 0.762 119.419 118.700 -0.072 0.000 2.437 255 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 255 N C 0.644 176.131 175.510 -0.039 0.000 0.983 255 N CA -0.216 52.791 53.050 -0.072 0.000 0.937 255 N CB 1.110 39.539 38.487 -0.097 0.000 1.122 255 N HN -0.018 nan 8.380 nan 0.000 0.499 256 K N 0.403 120.782 120.400 -0.035 0.000 2.103 256 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 256 K C 1.623 178.226 176.600 0.004 0.000 1.048 256 K CA 1.468 57.744 56.287 -0.017 0.000 0.930 256 K CB 0.021 32.506 32.500 -0.024 0.000 0.716 256 K HN 0.554 nan 8.250 nan 0.000 0.444 257 S N 1.095 116.812 115.700 0.029 0.000 2.419 257 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 257 S C 1.768 176.395 174.600 0.046 0.000 1.019 257 S CA 0.796 59.037 58.200 0.068 0.000 0.982 257 S CB -0.188 63.145 63.200 0.221 0.000 0.789 257 S HN 0.109 nan 8.310 nan 0.000 0.490 258 L N 1.387 122.631 121.223 0.035 0.000 2.270 258 L HA 0.168 4.508 4.340 -0.000 0.000 0.210 258 L C 2.434 179.310 176.870 0.010 0.000 1.104 258 L CA 1.010 55.850 54.840 -0.001 0.000 0.804 258 L CB -1.455 40.569 42.059 -0.059 0.000 0.937 258 L HN 0.347 nan 8.230 nan 0.000 0.450 259 S N 0.136 115.842 115.700 0.010 0.000 2.371 259 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 259 S C 2.160 176.776 174.600 0.027 0.000 1.029 259 S CA 1.032 59.245 58.200 0.020 0.000 0.978 259 S CB 0.035 63.241 63.200 0.011 0.000 0.833 259 S HN 0.484 nan 8.310 nan 0.000 0.466 260 A N 1.763 124.593 122.820 0.017 0.000 1.851 260 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 260 A C 2.110 179.704 177.584 0.018 0.000 1.195 260 A CA 1.555 53.597 52.037 0.009 0.000 0.622 260 A CB -0.975 18.027 19.000 0.003 0.000 0.831 260 A HN 0.416 nan 8.150 nan 0.000 0.444 261 L N 0.296 121.536 121.223 0.028 0.000 2.081 261 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 261 L C 2.345 179.323 176.870 0.180 0.000 1.080 261 L CA 2.439 57.324 54.840 0.075 0.000 0.754 261 L CB -1.054 41.029 42.059 0.041 0.000 0.893 261 L HN 0.331 nan 8.230 nan 0.000 0.433 262 G N -1.179 107.721 108.800 0.166 0.000 2.408 262 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 262 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 262 G C 1.431 176.405 174.900 0.124 0.000 1.150 262 G CA 0.701 45.936 45.100 0.226 0.000 0.776 262 G HN 0.453 nan 8.290 nan 0.000 0.542 263 N N 0.339 119.072 118.700 0.055 0.000 2.216 263 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 263 N C 2.325 177.803 175.510 -0.055 0.000 1.017 263 N CA 0.788 53.840 53.050 0.002 0.000 0.861 263 N CB -0.381 38.099 38.487 -0.011 0.000 0.986 263 N HN 0.172 nan 8.380 nan 0.000 0.428 264 V N 1.910 121.779 119.914 -0.075 0.000 2.295 264 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 264 V C 2.269 178.296 176.094 -0.111 0.000 1.049 264 V CA 1.020 63.211 62.300 -0.181 0.000 1.024 264 V CB -0.299 31.422 31.823 -0.170 0.000 0.648 264 V HN 0.209 nan 8.190 nan 0.000 0.447 265 I N -0.054 120.511 120.570 -0.009 0.000 2.286 265 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 265 I C 2.568 178.649 176.117 -0.060 0.000 1.115 265 I CA 1.594 62.873 61.300 -0.034 0.000 1.392 265 I CB -1.208 36.767 38.000 -0.041 0.000 1.065 265 I HN 0.293 nan 8.210 nan 0.000 0.418 266 S N 0.771 116.454 115.700 -0.028 0.000 2.355 266 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 266 S C 2.251 176.823 174.600 -0.047 0.000 1.031 266 S CA 1.283 59.466 58.200 -0.028 0.000 0.993 266 S CB -0.227 62.973 63.200 0.000 0.000 0.859 266 S HN 0.536 nan 8.310 nan 0.000 0.453 267 A N 1.624 124.400 122.820 -0.073 0.000 1.865 267 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 267 A C 2.131 179.665 177.584 -0.083 0.000 1.191 267 A CA 1.449 53.431 52.037 -0.091 0.000 0.623 267 A CB -0.924 17.974 19.000 -0.170 0.000 0.826 267 A HN 0.457 nan 8.150 nan 0.000 0.444 268 L N -0.826 120.339 121.223 -0.098 0.000 2.012 268 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 268 L C 3.053 179.896 176.870 -0.044 0.000 1.073 268 L CA 1.229 56.032 54.840 -0.062 0.000 0.748 268 L CB -0.602 41.429 42.059 -0.046 0.000 0.891 268 L HN 0.431 nan 8.230 nan 0.000 0.431 269 A N -0.533 122.255 122.820 -0.052 0.000 2.070 269 A HA -0.193 4.126 4.320 -0.000 0.000 0.220 269 A C 2.064 179.628 177.584 -0.034 0.000 1.159 269 A CA 1.575 53.583 52.037 -0.048 0.000 0.656 269 A CB -0.363 18.600 19.000 -0.063 0.000 0.800 269 A HN 0.504 nan 8.150 nan 0.000 0.453 270 E N -2.047 118.135 120.200 -0.030 0.000 2.452 270 E HA 0.275 4.624 4.350 -0.000 0.000 0.197 270 E C 1.091 177.683 176.600 -0.013 0.000 1.022 270 E CA 0.284 56.672 56.400 -0.019 0.000 0.890 270 E CB 0.102 29.793 29.700 -0.015 0.000 0.918 270 E HN 0.689 nan 8.360 nan 0.000 0.496 271 G N 2.084 110.875 108.800 -0.015 0.000 2.143 271 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 271 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 271 G C 0.311 175.212 174.900 0.001 0.000 0.991 271 G CA 0.494 45.590 45.100 -0.006 0.000 0.689 271 G HN 0.283 nan 8.290 nan 0.000 0.522 272 S N 0.050 115.748 115.700 -0.004 0.000 2.549 272 S HA 0.400 4.870 4.470 -0.000 0.000 0.286 272 S C 2.132 176.747 174.600 0.026 0.000 1.314 272 S CA 1.173 59.382 58.200 0.014 0.000 1.062 272 S CB 0.712 63.919 63.200 0.011 0.000 0.865 272 S HN 1.334 nan 8.310 nan 0.000 0.498 273 T N 2.975 117.563 114.554 0.057 0.000 2.962 273 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 273 T C 0.412 175.187 174.700 0.126 0.000 1.088 273 T CA 0.803 62.949 62.100 0.078 0.000 1.127 273 T CB -0.343 68.573 68.868 0.080 0.000 0.883 273 T HN 0.640 nan 8.240 nan 0.000 0.493 274 Y N 1.522 121.816 120.300 -0.010 0.000 2.331 274 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 274 Y C -1.189 174.670 175.900 -0.068 0.000 0.976 274 Y CA -2.101 55.987 58.100 -0.019 0.000 1.137 274 Y CB 1.511 39.962 38.460 -0.015 0.000 1.172 274 Y HN -0.067 nan 8.280 nan 0.000 0.478 275 V N 9.173 128.591 119.914 -0.826 0.000 2.409 275 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 275 V C -2.000 173.397 176.094 -1.161 0.000 1.020 275 V CA -1.803 59.967 62.300 -0.882 0.000 0.848 275 V CB 1.781 33.085 31.823 -0.865 0.000 0.990 275 V HN 0.727 nan 8.190 nan 0.000 0.430 276 P HA 0.050 nan 4.420 nan 0.000 0.238 276 P C 0.284 177.423 177.300 -0.268 0.000 1.714 276 P CA 0.030 62.853 63.100 -0.462 0.000 0.908 276 P CB -0.138 31.451 31.700 -0.185 0.000 1.893 277 Y N 0.606 120.808 120.300 -0.164 0.000 2.207 277 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 277 Y C 2.742 178.616 175.900 -0.043 0.000 1.156 277 Y CA 1.271 59.323 58.100 -0.081 0.000 1.182 277 Y CB -0.779 37.641 38.460 -0.066 0.000 0.979 277 Y HN 0.094 nan 8.280 nan 0.000 0.521 278 R N 0.662 121.244 120.500 0.136 0.000 2.293 278 R HA -0.156 4.184 4.340 -0.000 0.000 0.219 278 R C 0.927 177.264 176.300 0.062 0.000 1.091 278 R CA 1.166 57.324 56.100 0.097 0.000 1.004 278 R CB -0.266 30.101 30.300 0.112 0.000 0.865 278 R HN 0.295 nan 8.270 nan 0.000 0.469 279 D N 0.248 120.676 120.400 0.047 0.000 2.265 279 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 279 D C 0.402 176.715 176.300 0.022 0.000 0.977 279 D CA 1.289 55.309 54.000 0.032 0.000 0.871 279 D CB 0.139 40.950 40.800 0.019 0.000 0.925 279 D HN 0.321 nan 8.370 nan 0.000 0.485 280 S N -1.564 114.150 115.700 0.023 0.000 2.547 280 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 280 S C 0.366 174.973 174.600 0.012 0.000 1.150 280 S CA -0.979 57.230 58.200 0.013 0.000 0.850 280 S CB 2.041 65.246 63.200 0.007 0.000 1.118 280 S HN 0.039 nan 8.310 nan 0.000 0.461 281 K N 0.390 120.794 120.400 0.007 0.000 2.432 281 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 281 K C 1.696 178.289 176.600 -0.013 0.000 1.038 281 K CA 0.623 56.909 56.287 -0.002 0.000 0.986 281 K CB -0.435 32.060 32.500 -0.008 0.000 0.782 281 K HN 0.500 nan 8.250 nan 0.000 0.485 282 M N 2.991 122.572 119.600 -0.032 0.000 2.064 282 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 282 M C 2.094 178.334 176.300 -0.100 0.000 1.073 282 M CA 2.402 57.634 55.300 -0.113 0.000 1.124 282 M CB -0.746 31.693 32.600 -0.268 0.000 1.326 282 M HN 0.290 nan 8.290 nan 0.000 0.410 283 T N -2.105 112.419 114.554 -0.049 0.000 3.007 283 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 283 T C 1.909 176.663 174.700 0.091 0.000 1.107 283 T CA 1.344 63.467 62.100 0.038 0.000 1.118 283 T CB -0.470 68.442 68.868 0.073 0.000 0.889 283 T HN 0.471 nan 8.240 nan 0.000 0.506 284 R N 0.196 120.715 120.500 0.033 0.000 2.100 284 R HA 0.369 4.709 4.340 -0.000 0.000 0.220 284 R C 2.452 178.723 176.300 -0.049 0.000 1.091 284 R CA 0.824 56.926 56.100 0.003 0.000 0.986 284 R CB -0.307 29.998 30.300 0.007 0.000 0.888 284 R HN 0.384 nan 8.270 nan 0.000 0.444 285 I N 0.659 121.197 120.570 -0.053 0.000 2.252 285 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 285 I C 1.355 177.378 176.117 -0.156 0.000 1.102 285 I CA 1.247 62.498 61.300 -0.083 0.000 1.385 285 I CB 0.010 37.965 38.000 -0.075 0.000 1.064 285 I HN 0.156 nan 8.210 nan 0.000 0.414 286 L N 0.528 121.669 121.223 -0.136 0.000 2.653 286 L HA 0.020 4.360 4.340 -0.000 0.000 0.232 286 L C 2.110 178.969 176.870 -0.018 0.000 1.169 286 L CA 0.063 54.853 54.840 -0.083 0.000 0.951 286 L CB -0.384 41.654 42.059 -0.034 0.000 1.181 286 L HN 0.349 nan 8.230 nan 0.000 0.460 287 Q N 0.725 120.448 119.800 -0.129 0.000 2.096 287 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 287 Q C 1.537 177.357 176.000 -0.299 0.000 0.982 287 Q CA 2.089 57.630 55.803 -0.436 0.000 0.850 287 Q CB 0.202 28.542 28.738 -0.663 0.000 0.901 287 Q HN 0.413 nan 8.270 nan 0.000 0.422 288 D N -1.001 119.330 120.400 -0.115 0.000 2.194 288 D HA -0.032 4.607 4.640 -0.000 0.000 0.204 288 D C 1.784 178.115 176.300 0.052 0.000 0.964 288 D CA 0.985 54.972 54.000 -0.022 0.000 0.846 288 D CB 0.081 40.906 40.800 0.041 0.000 0.962 288 D HN 0.153 nan 8.370 nan 0.000 0.490 289 S N -0.015 115.742 115.700 0.094 0.000 2.368 289 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 289 S C 1.696 176.379 174.600 0.138 0.000 1.029 289 S CA 0.398 58.681 58.200 0.139 0.000 0.988 289 S CB -0.012 63.312 63.200 0.206 0.000 0.838 289 S HN 0.171 nan 8.310 nan 0.000 0.462 290 L N 1.119 122.446 121.223 0.174 0.000 1.950 290 L HA 0.082 4.422 4.340 -0.000 0.000 0.210 290 L C 2.490 179.457 176.870 0.162 0.000 1.079 290 L CA 2.170 57.134 54.840 0.206 0.000 0.754 290 L CB -1.725 40.523 42.059 0.314 0.000 0.889 290 L HN 0.435 nan 8.230 nan 0.000 0.433 291 G N -1.879 107.045 108.800 0.207 0.000 3.126 291 G HA2 0.359 4.319 3.960 -0.000 0.000 0.224 291 G HA3 0.359 4.319 3.960 -0.000 0.000 0.224 291 G C 0.716 175.672 174.900 0.093 0.000 1.142 291 G CA 0.503 45.698 45.100 0.159 0.000 0.759 291 G HN 0.544 nan 8.290 nan 0.000 0.550 292 G N 0.379 109.214 108.800 0.058 0.000 2.695 292 G HA2 0.276 4.236 3.960 -0.000 0.000 0.213 292 G HA3 0.276 4.236 3.960 -0.000 0.000 0.213 292 G C -0.181 174.749 174.900 0.050 0.000 1.406 292 G CA -0.703 44.419 45.100 0.037 0.000 1.049 292 G HN 0.139 nan 8.290 nan 0.000 0.573 293 N N -0.658 118.073 118.700 0.052 0.000 2.895 293 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 293 N C -1.072 174.492 175.510 0.090 0.000 1.185 293 N CA -0.191 52.902 53.050 0.071 0.000 1.106 293 N CB -0.384 38.141 38.487 0.064 0.000 1.422 293 N HN 0.539 nan 8.380 nan 0.000 0.521 294 C N 2.552 121.902 119.300 0.083 0.000 3.241 294 C HA 0.445 4.905 4.460 -0.000 0.000 0.348 294 C C -0.987 174.024 174.990 0.035 0.000 1.180 294 C CA -1.012 58.055 59.018 0.083 0.000 1.273 294 C CB 0.909 28.707 27.740 0.096 0.000 1.620 294 C HN 0.645 nan 8.230 nan 0.000 0.510 295 R N 3.322 123.824 120.500 0.003 0.000 2.287 295 R HA 0.445 4.785 4.340 -0.000 0.000 0.327 295 R C -0.332 175.938 176.300 -0.050 0.000 1.109 295 R CA 0.049 56.111 56.100 -0.063 0.000 1.013 295 R CB 1.185 31.399 30.300 -0.143 0.000 1.126 295 R HN 0.757 nan 8.270 nan 0.000 0.503 296 T N 1.468 115.987 114.554 -0.057 0.000 2.867 296 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 296 T C 0.022 174.631 174.700 -0.151 0.000 1.000 296 T CA -0.221 61.819 62.100 -0.099 0.000 1.042 296 T CB 1.769 70.583 68.868 -0.090 0.000 0.973 296 T HN 0.285 nan 8.240 nan 0.000 0.465 297 T N 3.354 117.782 114.554 -0.209 0.000 2.881 297 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 297 T C -0.328 174.183 174.700 -0.315 0.000 0.990 297 T CA -0.479 61.504 62.100 -0.195 0.000 0.976 297 T CB 0.554 69.353 68.868 -0.115 0.000 0.970 297 T HN 0.413 nan 8.240 nan 0.000 0.438 298 I N 2.864 123.263 120.570 -0.286 0.000 2.377 298 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 298 I C -0.416 175.664 176.117 -0.061 0.000 0.987 298 I CA -1.104 60.033 61.300 -0.273 0.000 1.185 298 I CB 1.859 39.764 38.000 -0.159 0.000 1.341 298 I HN 0.248 nan 8.210 nan 0.000 0.455 299 V N 7.110 127.045 119.914 0.035 0.000 2.313 299 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 299 V C 0.129 176.283 176.094 0.101 0.000 1.017 299 V CA -0.600 61.740 62.300 0.067 0.000 0.823 299 V CB 1.110 32.995 31.823 0.103 0.000 1.010 299 V HN 0.521 nan 8.190 nan 0.000 0.443 300 I N 1.818 122.397 120.570 0.015 0.000 2.371 300 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 300 I C -0.190 175.890 176.117 -0.062 0.000 1.028 300 I CA 0.028 61.355 61.300 0.045 0.000 1.345 300 I CB 0.780 38.763 38.000 -0.027 0.000 1.407 300 I HN 0.406 nan 8.210 nan 0.000 0.501 301 C N 5.677 124.965 119.300 -0.021 0.000 2.319 301 C HA 0.711 5.171 4.460 -0.000 0.000 0.335 301 C C 0.238 175.113 174.990 -0.193 0.000 1.274 301 C CA -0.332 58.626 59.018 -0.100 0.000 1.806 301 C CB 0.181 27.908 27.740 -0.022 0.000 2.329 301 C HN 0.933 nan 8.230 nan 0.000 0.524 302 C N 1.460 120.534 119.300 -0.377 0.000 2.889 302 C HA 0.744 5.204 4.460 -0.000 0.000 0.307 302 C C 0.243 175.109 174.990 -0.207 0.000 1.251 302 C CA -0.541 58.231 59.018 -0.409 0.000 1.593 302 C CB 1.653 28.884 27.740 -0.847 0.000 2.104 302 C HN 0.884 nan 8.230 nan 0.000 0.476 303 S N 2.105 117.784 115.700 -0.035 0.000 2.480 303 S HA 0.444 4.914 4.470 -0.000 0.000 0.286 303 S C -1.346 173.349 174.600 0.158 0.000 1.180 303 S CA -0.999 57.239 58.200 0.063 0.000 1.075 303 S CB 1.035 64.258 63.200 0.037 0.000 0.996 303 S HN 0.694 nan 8.310 nan 0.000 0.487 304 P HA 0.027 nan 4.420 nan 0.000 0.242 304 P C 0.404 177.542 177.300 -0.269 0.000 1.197 304 P CA 0.074 63.016 63.100 -0.262 0.000 0.765 304 P CB -0.048 31.048 31.700 -1.008 0.000 0.936 305 S N 0.638 116.288 115.700 -0.083 0.000 2.560 305 S HA 0.090 4.560 4.470 -0.000 0.000 0.284 305 S C 1.656 176.270 174.600 0.023 0.000 1.327 305 S CA 0.086 58.281 58.200 -0.008 0.000 1.055 305 S CB 0.281 63.520 63.200 0.065 0.000 0.868 305 S HN 0.221 nan 8.310 nan 0.000 0.506 306 S N 4.540 120.267 115.700 0.045 0.000 2.406 306 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 306 S C 1.624 176.275 174.600 0.084 0.000 1.020 306 S CA 0.868 59.098 58.200 0.050 0.000 0.965 306 S CB -0.854 62.380 63.200 0.057 0.000 0.798 306 S HN 0.878 nan 8.310 nan 0.000 0.488 307 Y N 3.373 123.669 120.300 -0.005 0.000 2.315 307 Y HA -0.021 4.529 4.550 -0.000 0.000 0.288 307 Y C 1.383 177.282 175.900 -0.003 0.000 1.154 307 Y CA 1.392 59.490 58.100 -0.002 0.000 1.229 307 Y CB -0.340 38.119 38.460 -0.001 0.000 0.980 307 Y HN 0.288 nan 8.280 nan 0.000 0.540 308 N N 0.045 118.769 118.700 0.040 0.000 2.214 308 N HA -0.032 4.708 4.740 -0.000 0.000 0.214 308 N C 1.379 176.872 175.510 -0.028 0.000 1.132 308 N CA 0.316 53.352 53.050 -0.023 0.000 0.856 308 N CB 0.030 38.541 38.487 0.040 0.000 1.020 308 N HN 0.563 nan 8.380 nan 0.000 0.509 309 E N 1.255 121.440 120.200 -0.025 0.000 2.114 309 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 309 E C 1.151 177.744 176.600 -0.012 0.000 1.008 309 E CA 1.372 57.766 56.400 -0.011 0.000 0.810 309 E CB 0.282 29.977 29.700 -0.008 0.000 0.739 309 E HN 0.140 nan 8.360 nan 0.000 0.456 310 S N 0.456 116.136 115.700 -0.034 0.000 2.356 310 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 310 S C 1.718 176.312 174.600 -0.009 0.000 1.032 310 S CA 1.012 59.200 58.200 -0.020 0.000 1.005 310 S CB -0.210 62.965 63.200 -0.041 0.000 0.867 310 S HN 0.282 nan 8.310 nan 0.000 0.449 311 E N 0.990 121.175 120.200 -0.025 0.000 2.153 311 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 311 E C 2.230 178.831 176.600 0.002 0.000 0.988 311 E CA 1.061 57.453 56.400 -0.014 0.000 0.811 311 E CB -0.700 28.980 29.700 -0.033 0.000 0.746 311 E HN 0.462 nan 8.360 nan 0.000 0.466 312 T N 1.502 116.053 114.554 -0.004 0.000 2.708 312 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 312 T C 1.845 176.535 174.700 -0.017 0.000 1.037 312 T CA 1.241 63.336 62.100 -0.008 0.000 1.146 312 T CB -0.047 68.840 68.868 0.030 0.000 0.865 312 T HN 0.165 nan 8.240 nan 0.000 0.435 313 K N 1.047 121.444 120.400 -0.005 0.000 2.063 313 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 313 K C 2.763 179.406 176.600 0.071 0.000 1.048 313 K CA 1.290 57.582 56.287 0.008 0.000 0.928 313 K CB -0.399 32.147 32.500 0.076 0.000 0.713 313 K HN 0.166 nan 8.250 nan 0.000 0.442 314 S N 0.417 116.162 115.700 0.074 0.000 2.365 314 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 314 S C 1.930 176.626 174.600 0.159 0.000 1.039 314 S CA 2.005 60.270 58.200 0.108 0.000 1.033 314 S CB -0.318 62.928 63.200 0.077 0.000 0.887 314 S HN 0.325 nan 8.310 nan 0.000 0.447 315 T N 2.665 117.303 114.554 0.139 0.000 2.777 315 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 315 T C 1.773 176.575 174.700 0.169 0.000 1.040 315 T CA 1.288 63.510 62.100 0.204 0.000 1.141 315 T CB -0.384 68.562 68.868 0.130 0.000 0.868 315 T HN 0.315 nan 8.240 nan 0.000 0.444 316 L N 0.636 121.915 121.223 0.093 0.000 2.079 316 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 316 L C 2.459 179.533 176.870 0.340 0.000 1.081 316 L CA 0.740 55.683 54.840 0.171 0.000 0.752 316 L CB -0.598 41.361 42.059 -0.165 0.000 0.896 316 L HN 0.239 nan 8.230 nan 0.000 0.433 317 L N -1.066 120.321 121.223 0.272 0.000 2.056 317 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 317 L C 2.526 179.509 176.870 0.188 0.000 1.078 317 L CA 1.831 56.819 54.840 0.247 0.000 0.749 317 L CB -1.170 41.011 42.059 0.203 0.000 0.901 317 L HN 0.234 nan 8.230 nan 0.000 0.433 318 F N 1.163 121.131 119.950 0.030 0.000 2.126 318 F HA -0.174 4.352 4.527 -0.000 0.000 0.299 318 F C 2.236 177.993 175.800 -0.073 0.000 1.096 318 F CA 1.638 59.583 58.000 -0.091 0.000 1.255 318 F CB -0.486 38.319 39.000 -0.324 0.000 0.997 318 F HN 0.075 nan 8.300 nan 0.000 0.479 319 G N -0.676 108.152 108.800 0.045 0.000 2.402 319 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 319 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 319 G C 1.507 176.505 174.900 0.163 0.000 1.162 319 G CA 0.676 45.815 45.100 0.065 0.000 0.777 319 G HN 0.458 nan 8.290 nan 0.000 0.539 320 Q N -0.389 119.551 119.800 0.234 0.000 2.170 320 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 320 Q C 2.785 178.771 176.000 -0.024 0.000 0.976 320 Q CA 0.793 56.650 55.803 0.090 0.000 0.858 320 Q CB -0.043 28.737 28.738 0.070 0.000 0.907 320 Q HN 0.403 nan 8.270 nan 0.000 0.433 321 R N -0.142 120.308 120.500 -0.083 0.000 2.057 321 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 321 R C 2.309 178.500 176.300 -0.180 0.000 1.136 321 R CA 1.023 57.046 56.100 -0.128 0.000 0.952 321 R CB -0.319 29.893 30.300 -0.147 0.000 0.848 321 R HN 0.171 nan 8.270 nan 0.000 0.430 322 A N 1.530 124.157 122.820 -0.321 0.000 1.948 322 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 322 A C 2.017 179.512 177.584 -0.148 0.000 1.177 322 A CA 1.651 53.508 52.037 -0.300 0.000 0.636 322 A CB -0.463 18.254 19.000 -0.472 0.000 0.815 322 A HN 0.243 nan 8.150 nan 0.000 0.449 323 K N -0.456 119.887 120.400 -0.096 0.000 2.152 323 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 323 K C 1.939 178.509 176.600 -0.050 0.000 1.048 323 K CA 1.847 58.110 56.287 -0.040 0.000 0.933 323 K CB -0.262 32.245 32.500 0.011 0.000 0.721 323 K HN 0.681 nan 8.250 nan 0.000 0.447 324 T N -1.308 113.209 114.554 -0.061 0.000 3.088 324 T HA 0.117 4.467 4.350 -0.000 0.000 0.259 324 T C 0.960 175.633 174.700 -0.045 0.000 1.122 324 T CA -0.115 61.954 62.100 -0.051 0.000 1.095 324 T CB -0.261 68.576 68.868 -0.051 0.000 0.930 324 T HN 0.027 nan 8.240 nan 0.000 0.508 325 I N 1.504 122.044 120.570 -0.052 0.000 2.696 325 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 325 I C 0.249 176.351 176.117 -0.024 0.000 1.129 325 I CA -0.259 61.019 61.300 -0.036 0.000 1.410 325 I CB 0.735 38.712 38.000 -0.038 0.000 1.399 325 I HN 0.059 nan 8.210 nan 0.000 0.579 326 K N 4.613 125.007 120.400 -0.010 0.000 2.397 326 K HA 0.439 4.758 4.320 -0.000 0.000 0.253 326 K C -1.147 175.458 176.600 0.009 0.000 0.932 326 K CA -0.885 55.399 56.287 -0.006 0.000 0.795 326 K CB 1.696 34.192 32.500 -0.006 0.000 1.159 326 K HN 0.427 nan 8.250 nan 0.000 0.424 327 N N 0.538 119.243 118.700 0.008 0.000 2.404 327 N HA 0.375 5.114 4.740 -0.000 0.000 0.297 327 N C -1.075 174.449 175.510 0.024 0.000 1.163 327 N CA -0.472 52.592 53.050 0.022 0.000 0.864 327 N CB 1.969 40.470 38.487 0.023 0.000 1.247 327 N HN 0.340 nan 8.380 nan 0.000 0.510 328 T N 0.554 115.130 114.554 0.037 0.000 2.947 328 T HA 0.381 4.731 4.350 -0.000 0.000 0.337 328 T C 0.362 175.099 174.700 0.062 0.000 1.139 328 T CA -0.612 61.513 62.100 0.043 0.000 0.992 328 T CB 0.027 68.919 68.868 0.041 0.000 1.043 328 T HN 0.331 nan 8.240 nan 0.000 0.498 329 V N 0.753 120.715 119.914 0.079 0.000 3.093 329 V HA 0.985 5.105 4.120 -0.000 0.000 0.320 329 V C 0.067 176.280 176.094 0.199 0.000 1.093 329 V CA -1.111 61.274 62.300 0.141 0.000 1.016 329 V CB 1.188 33.096 31.823 0.141 0.000 1.096 329 V HN 1.099 nan 8.190 nan 0.000 0.452 330 C N 0.165 119.614 119.300 0.248 0.000 3.303 330 C HA 0.721 5.181 4.460 -0.000 0.000 0.340 330 C C -0.387 174.518 174.990 -0.143 0.000 1.274 330 C CA -0.540 58.557 59.018 0.132 0.000 1.234 330 C CB 0.487 28.256 27.740 0.049 0.000 1.532 330 C HN 1.108 nan 8.230 nan 0.000 0.483 331 V N 3.238 122.904 119.914 -0.413 0.000 2.843 331 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 331 V C 0.250 176.191 176.094 -0.255 0.000 1.065 331 V CA 0.454 62.401 62.300 -0.589 0.000 1.116 331 V CB 0.585 32.117 31.823 -0.486 0.000 0.968 331 V HN 0.863 nan 8.190 nan 0.000 0.487 332 N N 3.051 121.624 118.700 -0.212 0.000 2.678 332 N HA 0.305 5.045 4.740 -0.000 0.000 0.231 332 N C -0.732 174.727 175.510 -0.084 0.000 1.038 332 N CA -0.148 52.839 53.050 -0.104 0.000 0.932 332 N CB 1.464 39.909 38.487 -0.070 0.000 1.176 332 N HN 0.372 nan 8.380 nan 0.000 0.511 333 V N 1.443 121.319 119.914 -0.063 0.000 2.539 333 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 333 V C 0.427 176.514 176.094 -0.011 0.000 1.045 333 V CA -0.579 61.696 62.300 -0.041 0.000 0.945 333 V CB 1.822 33.624 31.823 -0.034 0.000 0.993 333 V HN 0.422 nan 8.190 nan 0.000 0.464 334 E N 3.848 124.041 120.200 -0.012 0.000 2.176 334 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 334 E C -1.576 175.039 176.600 0.024 0.000 0.893 334 E CA -0.743 55.659 56.400 0.003 0.000 0.761 334 E CB 2.191 31.877 29.700 -0.022 0.000 1.133 334 E HN 0.292 nan 8.360 nan 0.000 0.409 335 L N 1.849 123.114 121.223 0.070 0.000 2.354 335 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 335 L C 0.442 177.369 176.870 0.096 0.000 1.005 335 L CA -0.562 54.338 54.840 0.100 0.000 0.819 335 L CB 1.911 44.082 42.059 0.186 0.000 1.311 335 L HN 0.578 nan 8.230 nan 0.000 0.423 336 T N -1.279 113.322 114.554 0.078 0.000 2.816 336 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 336 T C 1.283 176.047 174.700 0.108 0.000 0.993 336 T CA -0.065 62.069 62.100 0.056 0.000 0.994 336 T CB 0.990 69.879 68.868 0.034 0.000 1.025 336 T HN 0.641 nan 8.240 nan 0.000 0.529 337 A N 0.224 123.080 122.820 0.060 0.000 1.986 337 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 337 A C 2.265 179.940 177.584 0.153 0.000 1.171 337 A CA 2.048 54.134 52.037 0.082 0.000 0.640 337 A CB -1.119 17.885 19.000 0.006 0.000 0.811 337 A HN 0.971 nan 8.150 nan 0.000 0.451 338 E N -0.009 120.252 120.200 0.102 0.000 2.015 338 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 338 E C 2.247 178.910 176.600 0.106 0.000 0.991 338 E CA 1.851 58.305 56.400 0.090 0.000 0.802 338 E CB -0.318 29.413 29.700 0.052 0.000 0.759 338 E HN 0.736 nan 8.360 nan 0.000 0.447 339 Q N -1.027 118.832 119.800 0.098 0.000 2.096 339 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 339 Q C 1.996 178.053 176.000 0.095 0.000 0.982 339 Q CA 1.631 57.479 55.803 0.075 0.000 0.850 339 Q CB -0.472 28.303 28.738 0.063 0.000 0.901 339 Q HN 0.406 nan 8.270 nan 0.000 0.422 340 W N 1.967 123.272 121.300 0.007 0.000 2.317 340 W HA -0.233 4.427 4.660 -0.000 0.000 0.318 340 W C 1.838 178.392 176.519 0.058 0.000 1.227 340 W CA 1.810 59.166 57.345 0.018 0.000 1.269 340 W CB 0.059 29.513 29.460 -0.011 0.000 1.155 340 W HN -0.043 nan 8.180 nan 0.000 0.484 341 K N -0.065 120.534 120.400 0.332 0.000 2.057 341 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 341 K C 2.018 178.673 176.600 0.091 0.000 1.049 341 K CA 1.640 58.082 56.287 0.259 0.000 0.931 341 K CB -0.389 32.269 32.500 0.263 0.000 0.714 341 K HN 0.092 nan 8.250 nan 0.000 0.440 342 K N 1.292 121.718 120.400 0.044 0.000 2.020 342 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 342 K C 2.051 178.610 176.600 -0.069 0.000 1.050 342 K CA 1.752 58.036 56.287 -0.005 0.000 0.929 342 K CB -0.027 32.469 32.500 -0.006 0.000 0.714 342 K HN 0.087 nan 8.250 nan 0.000 0.443 343 K N -0.363 119.959 120.400 -0.131 0.000 2.026 343 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 343 K C 2.176 178.626 176.600 -0.251 0.000 1.048 343 K CA 1.581 57.749 56.287 -0.198 0.000 0.929 343 K CB -0.376 31.968 32.500 -0.258 0.000 0.713 343 K HN 0.192 nan 8.250 nan 0.000 0.439 344 Y N 2.590 122.592 120.300 -0.495 0.000 2.151 344 Y HA -0.278 4.271 4.550 -0.000 0.000 0.284 344 Y C 2.079 177.849 175.900 -0.216 0.000 1.166 344 Y CA 1.623 59.434 58.100 -0.482 0.000 1.163 344 Y CB -0.017 38.075 38.460 -0.613 0.000 0.974 344 Y HN 0.057 nan 8.280 nan 0.000 0.511 345 E N 0.349 120.425 120.200 -0.207 0.000 2.028 345 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 345 E C 2.166 178.640 176.600 -0.210 0.000 0.988 345 E CA 0.986 57.261 56.400 -0.209 0.000 0.799 345 E CB -0.440 29.227 29.700 -0.056 0.000 0.755 345 E HN 0.256 nan 8.360 nan 0.000 0.447 346 K N 0.999 121.305 120.400 -0.156 0.000 2.281 346 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 346 K C 1.802 178.310 176.600 -0.154 0.000 1.046 346 K CA 1.135 57.344 56.287 -0.129 0.000 0.938 346 K CB 0.167 32.605 32.500 -0.103 0.000 0.737 346 K HN 0.002 nan 8.250 nan 0.000 0.458 347 E N 0.512 120.581 120.200 -0.219 0.000 2.132 347 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 347 E C 1.679 178.128 176.600 -0.251 0.000 0.951 347 E CA 0.957 57.229 56.400 -0.213 0.000 0.843 347 E CB -0.095 29.472 29.700 -0.222 0.000 0.807 347 E HN 0.120 nan 8.360 nan 0.000 0.467 348 K N 0.797 120.949 120.400 -0.414 0.000 2.442 348 K HA -0.132 4.188 4.320 -0.000 0.000 0.199 348 K C 0.171 176.636 176.600 -0.225 0.000 1.044 348 K CA 0.424 56.465 56.287 -0.410 0.000 0.941 348 K CB -0.063 32.019 32.500 -0.698 0.000 0.759 348 K HN 0.194 nan 8.250 nan 0.000 0.472 349 E N 0.000 120.090 120.200 -0.183 0.000 2.725 349 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 349 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 349 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 349 E HN 0.000 nan 8.360 nan 0.000 0.440