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 3lce_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.607 174.600 0.012 0.000 1.055 21 S CA 0.000 58.204 58.200 0.006 0.000 1.107 21 S CB 0.000 63.203 63.200 0.005 0.000 0.593 22 I N 2.641 123.216 120.570 0.009 0.000 2.569 22 I HA 0.642 4.821 4.170 0.015 0.000 0.290 22 I C -0.836 175.279 176.117 -0.003 0.000 1.088 22 I CA 0.026 61.333 61.300 0.012 0.000 1.047 22 I CB 2.197 40.210 38.000 0.021 0.000 1.237 22 I HN 0.605 nan 8.210 nan 0.000 0.421 23 T N 5.509 120.054 114.554 -0.016 0.000 2.924 23 T HA 0.347 4.705 4.350 0.015 0.000 0.291 23 T C -1.210 173.441 174.700 -0.081 0.000 1.045 23 T CA -0.443 61.630 62.100 -0.045 0.000 1.015 23 T CB 1.798 70.638 68.868 -0.047 0.000 1.103 23 T HN 0.630 nan 8.240 nan 0.000 0.496 24 E N 2.137 122.278 120.200 -0.098 0.000 2.158 24 E HA 0.332 4.691 4.350 0.015 0.000 0.271 24 E C -0.971 175.508 176.600 -0.202 0.000 0.911 24 E CA -0.660 55.663 56.400 -0.129 0.000 0.767 24 E CB 0.662 30.316 29.700 -0.077 0.000 1.120 24 E HN 0.376 nan 8.360 nan 0.000 0.405 25 N N 3.032 121.526 118.700 -0.344 0.000 2.564 25 N HA 0.079 4.828 4.740 0.015 0.000 0.248 25 N C 0.062 175.383 175.510 -0.315 0.000 0.986 25 N CA -0.173 52.592 53.050 -0.475 0.000 0.921 25 N CB 1.312 39.139 38.487 -1.100 0.000 1.136 25 N HN 0.522 nan 8.380 nan 0.000 0.509 26 T N -1.063 113.402 114.554 -0.149 0.000 3.100 26 T HA -0.069 4.290 4.350 0.015 0.000 0.253 26 T C 1.771 176.490 174.700 0.031 0.000 1.118 26 T CA 0.748 62.822 62.100 -0.043 0.000 1.058 26 T CB -0.147 68.704 68.868 -0.028 0.000 0.953 26 T HN 0.374 nan 8.240 nan 0.000 0.515 27 S N 0.317 116.023 115.700 0.011 0.000 2.399 27 S HA -0.130 4.349 4.470 0.015 0.000 0.231 27 S C 1.586 176.370 174.600 0.307 0.000 1.022 27 S CA 0.309 58.580 58.200 0.118 0.000 0.983 27 S CB -0.961 62.299 63.200 0.100 0.000 0.803 27 S HN 0.609 nan 8.310 nan 0.000 0.480 28 W N 2.892 124.280 121.300 0.146 0.000 2.387 28 W HA 0.123 4.792 4.660 0.015 0.000 0.272 28 W C 1.927 178.635 176.519 0.315 0.000 1.224 28 W CA -0.147 57.335 57.345 0.227 0.000 1.210 28 W CB -1.459 28.186 29.460 0.308 0.000 1.125 28 W HN 0.368 nan 8.180 nan 0.000 0.572 29 N N 0.724 119.683 118.700 0.432 0.000 2.348 29 N HA -0.159 4.590 4.740 0.015 0.000 0.185 29 N C 1.568 177.281 175.510 0.338 0.000 1.019 29 N CA 1.167 54.412 53.050 0.326 0.000 0.880 29 N CB -0.198 38.364 38.487 0.126 0.000 0.965 29 N HN 0.010 nan 8.380 nan 0.000 0.437 30 K N 1.480 122.039 120.400 0.265 0.000 2.032 30 K HA -0.075 4.254 4.320 0.015 0.000 0.209 30 K C 1.754 178.451 176.600 0.162 0.000 1.048 30 K CA 0.872 57.265 56.287 0.177 0.000 0.927 30 K CB -0.401 32.182 32.500 0.139 0.000 0.712 30 K HN 0.197 nan 8.250 nan 0.000 0.441 31 E N -0.412 119.889 120.200 0.168 0.000 2.160 31 E HA -0.148 4.211 4.350 0.015 0.000 0.195 31 E C 2.038 178.627 176.600 -0.018 0.000 0.991 31 E CA 1.017 57.422 56.400 0.009 0.000 0.810 31 E CB -0.268 29.358 29.700 -0.124 0.000 0.742 31 E HN 0.312 nan 8.360 nan 0.000 0.466 32 F N 0.661 120.649 119.950 0.064 0.000 2.234 32 F HA -0.003 4.533 4.527 0.015 0.000 0.296 32 F C 2.657 178.484 175.800 0.046 0.000 1.089 32 F CA 0.632 58.676 58.000 0.073 0.000 1.343 32 F CB -0.358 38.705 39.000 0.106 0.000 1.040 32 F HN -0.129 nan 8.300 nan 0.000 0.498 33 S N -0.059 115.782 115.700 0.235 0.000 2.382 33 S HA -0.150 4.328 4.470 0.015 0.000 0.228 33 S C 2.395 177.043 174.600 0.080 0.000 1.027 33 S CA 0.893 59.176 58.200 0.138 0.000 0.991 33 S CB -0.598 62.669 63.200 0.112 0.000 0.823 33 S HN 0.345 nan 8.310 nan 0.000 0.469 34 A N 1.509 124.362 122.820 0.055 0.000 1.903 34 A HA -0.176 4.153 4.320 0.015 0.000 0.219 34 A C 1.748 179.340 177.584 0.013 0.000 1.191 34 A CA 1.573 53.621 52.037 0.018 0.000 0.638 34 A CB -0.319 18.674 19.000 -0.011 0.000 0.823 34 A HN 0.437 nan 8.150 nan 0.000 0.451 35 E N -1.453 118.758 120.200 0.019 0.000 2.499 35 E HA 0.400 4.759 4.350 0.015 0.000 0.199 35 E C 0.422 177.046 176.600 0.041 0.000 1.016 35 E CA 0.426 56.834 56.400 0.012 0.000 0.933 35 E CB -0.005 29.686 29.700 -0.016 0.000 1.050 35 E HN 0.786 nan 8.360 nan 0.000 0.462 36 A N 0.784 123.642 122.820 0.064 0.000 2.511 36 A HA -0.187 4.141 4.320 0.015 0.000 0.297 36 A C 0.367 178.008 177.584 0.096 0.000 1.476 36 A CA 0.453 52.536 52.037 0.075 0.000 0.757 36 A CB -2.130 16.899 19.000 0.048 0.000 1.072 36 A HN 0.084 nan 8.150 nan 0.000 0.413 37 V N 2.026 122.033 119.914 0.155 0.000 2.465 37 V HA 0.245 4.374 4.120 0.015 0.000 0.279 37 V C 0.465 176.698 176.094 0.231 0.000 1.045 37 V CA -0.719 61.702 62.300 0.200 0.000 0.938 37 V CB 1.395 33.381 31.823 0.271 0.000 0.986 37 V HN 0.642 nan 8.190 nan 0.000 0.467 38 N N 4.245 123.020 118.700 0.125 0.000 2.420 38 N HA 0.637 5.386 4.740 0.015 0.000 0.249 38 N C 0.205 175.722 175.510 0.011 0.000 1.033 38 N CA 0.209 53.288 53.050 0.050 0.000 0.944 38 N CB 1.812 40.306 38.487 0.010 0.000 1.113 38 N HN 0.958 nan 8.380 nan 0.000 0.502 39 G N -0.525 108.254 108.800 -0.034 0.000 2.548 39 G HA2 0.490 4.458 3.960 0.015 0.000 0.301 39 G HA3 0.490 4.458 3.960 0.015 0.000 0.301 39 G C -1.807 172.958 174.900 -0.226 0.000 1.349 39 G CA -0.367 44.647 45.100 -0.144 0.000 0.792 39 G HN 0.350 nan 8.290 nan 0.000 0.481 40 V N -0.472 119.313 119.914 -0.214 0.000 2.925 40 V HA 0.840 4.969 4.120 0.015 0.000 0.311 40 V C -1.877 174.382 176.094 0.275 0.000 1.104 40 V CA -0.960 61.331 62.300 -0.015 0.000 0.954 40 V CB 1.881 33.696 31.823 -0.014 0.000 1.022 40 V HN 0.937 nan 8.190 nan 0.000 0.427 41 F N 5.488 125.687 119.950 0.416 0.000 2.482 41 F HA 0.801 5.336 4.527 0.014 0.000 0.331 41 F C -0.632 175.445 175.800 0.462 0.000 1.115 41 F CA -0.782 57.529 58.000 0.518 0.000 0.955 41 F CB 1.990 41.337 39.000 0.577 0.000 1.136 41 F HN 0.339 nan 8.300 nan 0.000 0.452 42 V N 7.074 126.949 119.914 -0.065 0.000 2.448 42 V HA 0.542 4.671 4.120 0.015 0.000 0.295 42 V C -1.208 174.673 176.094 -0.354 0.000 1.025 42 V CA -0.752 61.520 62.300 -0.047 0.000 0.859 42 V CB 1.612 33.483 31.823 0.080 0.000 0.988 42 V HN 0.630 nan 8.190 nan 0.000 0.431 43 L N 5.952 127.106 121.223 -0.115 0.000 2.409 43 L HA 0.764 5.113 4.340 0.015 0.000 0.272 43 L C -0.919 176.069 176.870 0.196 0.000 0.980 43 L CA 0.131 54.954 54.840 -0.029 0.000 0.826 43 L CB 1.595 43.669 42.059 0.026 0.000 1.268 43 L HN 0.765 nan 8.230 nan 0.000 0.407 44 c N 4.140 122.884 118.600 0.239 0.000 2.364 44 c HA 0.498 5.077 4.570 0.015 0.000 0.324 44 c C -0.188 174.040 174.090 0.231 0.000 1.234 44 c CA -1.114 55.352 56.329 0.229 0.000 1.417 44 c CB 1.309 43.948 42.510 0.215 0.000 2.101 44 c HN 0.813 nan 8.230 nan 0.000 0.466 45 K N 2.249 122.743 120.400 0.158 0.000 2.248 45 K HA 0.384 4.713 4.320 0.015 0.000 0.281 45 K C 0.971 177.516 176.600 -0.091 0.000 1.054 45 K CA 0.719 56.978 56.287 -0.048 0.000 0.903 45 K CB 0.508 33.026 32.500 0.030 0.000 1.077 45 K HN 0.912 nan 8.250 nan 0.000 0.474 46 S N 1.934 117.493 115.700 -0.235 0.000 1.707 46 S HA -0.254 4.225 4.470 0.015 0.000 0.235 46 S C -0.248 174.401 174.600 0.082 0.000 0.875 46 S CA 1.799 59.927 58.200 -0.120 0.000 1.437 46 S CB -1.420 61.724 63.200 -0.094 0.000 1.819 46 S HN 1.142 nan 8.310 nan 0.000 0.531 47 S N -0.335 115.438 115.700 0.121 0.000 2.611 47 S HA 0.613 5.092 4.470 0.015 0.000 0.268 47 S C 0.461 175.077 174.600 0.027 0.000 1.156 47 S CA 0.478 58.728 58.200 0.083 0.000 0.817 47 S CB 0.984 64.187 63.200 0.004 0.000 1.122 47 S HN 1.439 nan 8.310 nan 0.000 0.466 48 S N -0.107 115.533 115.700 -0.101 0.000 2.653 48 S HA 0.107 4.586 4.470 0.015 0.000 0.233 48 S C 0.896 175.479 174.600 -0.028 0.000 0.970 48 S CA 0.309 58.464 58.200 -0.076 0.000 0.947 48 S CB -0.659 62.454 63.200 -0.145 0.000 0.771 48 S HN 0.675 nan 8.310 nan 0.000 0.538 49 K N 1.313 121.704 120.400 -0.014 0.000 2.393 49 K HA 0.128 4.457 4.320 0.015 0.000 0.193 49 K C -0.279 176.330 176.600 0.015 0.000 1.026 49 K CA 0.370 56.655 56.287 -0.003 0.000 1.064 49 K CB 0.335 32.830 32.500 -0.008 0.000 0.833 49 K HN 0.470 nan 8.250 nan 0.000 0.521 50 S N 0.423 116.142 115.700 0.032 0.000 2.496 50 S HA 0.363 4.842 4.470 0.015 0.000 0.221 50 S C -0.599 174.048 174.600 0.078 0.000 1.260 50 S CA -1.086 57.143 58.200 0.047 0.000 1.181 50 S CB 0.391 63.618 63.200 0.046 0.000 1.136 50 S HN 0.031 nan 8.310 nan 0.000 0.467 51 c N 1.685 120.329 118.600 0.073 0.000 2.667 51 c HA 1.039 5.618 4.570 0.015 0.000 0.323 51 c C 0.508 174.650 174.090 0.087 0.000 1.214 51 c CA -0.548 55.842 56.329 0.101 0.000 1.721 51 c CB 1.174 43.733 42.510 0.082 0.000 2.275 51 c HN 1.034 nan 8.230 nan 0.000 0.491 52 A N 0.714 123.612 122.820 0.131 0.000 2.515 52 A HA 0.947 5.275 4.320 0.015 0.000 0.296 52 A C -0.680 176.987 177.584 0.140 0.000 1.094 52 A CA -0.310 51.748 52.037 0.036 0.000 0.718 52 A CB 1.879 20.830 19.000 -0.083 0.000 1.307 52 A HN 0.927 nan 8.150 nan 0.000 0.408 53 T N -0.588 113.977 114.554 0.017 0.000 2.868 53 T HA 0.362 4.721 4.350 0.015 0.000 0.306 53 T C 0.433 175.200 174.700 0.112 0.000 1.224 53 T CA -0.009 62.228 62.100 0.229 0.000 1.012 53 T CB 1.102 70.067 68.868 0.161 0.000 1.221 53 T HN 0.849 nan 8.240 nan 0.000 0.499 54 N N 1.621 120.532 118.700 0.351 0.000 2.409 54 N HA 0.026 4.775 4.740 0.015 0.000 0.179 54 N C -0.207 175.312 175.510 0.015 0.000 1.032 54 N CA 0.532 53.693 53.050 0.186 0.000 0.898 54 N CB 0.233 38.874 38.487 0.257 0.000 0.971 54 N HN 0.594 nan 8.380 nan 0.000 0.441 55 D N -0.038 120.375 120.400 0.021 0.000 2.337 55 D HA 0.221 4.870 4.640 0.015 0.000 0.238 55 D C 0.733 177.036 176.300 0.005 0.000 1.331 55 D CA -0.405 53.580 54.000 -0.025 0.000 0.967 55 D CB 0.702 41.451 40.800 -0.085 0.000 1.382 55 D HN -0.088 nan 8.370 nan 0.000 0.549 56 L N 1.918 123.141 121.223 0.001 0.000 2.131 56 L HA -0.103 4.246 4.340 0.015 0.000 0.210 56 L C 2.434 179.312 176.870 0.013 0.000 1.092 56 L CA 1.520 56.366 54.840 0.011 0.000 0.759 56 L CB -0.147 41.911 42.059 -0.001 0.000 0.903 56 L HN 0.437 nan 8.230 nan 0.000 0.435 57 A N -0.045 122.778 122.820 0.004 0.000 1.898 57 A HA -0.225 4.103 4.320 0.015 0.000 0.216 57 A C 2.432 180.029 177.584 0.021 0.000 1.181 57 A CA 1.672 53.713 52.037 0.007 0.000 0.620 57 A CB -0.454 18.545 19.000 -0.001 0.000 0.819 57 A HN 0.359 nan 8.150 nan 0.000 0.442 58 R N -0.650 119.865 120.500 0.025 0.000 2.200 58 R HA 0.131 4.479 4.340 0.015 0.000 0.208 58 R C 2.157 178.512 176.300 0.090 0.000 1.033 58 R CA 1.010 57.146 56.100 0.060 0.000 1.000 58 R CB -0.316 30.001 30.300 0.029 0.000 0.906 58 R HN 0.407 nan 8.270 nan 0.000 0.462 59 A N 0.566 123.429 122.820 0.071 0.000 1.948 59 A HA -0.192 4.137 4.320 0.015 0.000 0.220 59 A C 1.911 179.558 177.584 0.107 0.000 1.177 59 A CA 2.096 54.191 52.037 0.097 0.000 0.636 59 A CB -0.424 18.626 19.000 0.084 0.000 0.815 59 A HN 0.521 nan 8.150 nan 0.000 0.449 60 S N -1.673 114.072 115.700 0.075 0.000 2.568 60 S HA 0.249 4.728 4.470 0.015 0.000 0.232 60 S C 0.422 175.048 174.600 0.044 0.000 0.975 60 S CA -0.180 58.059 58.200 0.064 0.000 0.949 60 S CB -0.187 63.035 63.200 0.037 0.000 0.829 60 S HN 0.510 nan 8.310 nan 0.000 0.479 61 K N 1.926 122.355 120.400 0.048 0.000 2.326 61 K HA 0.131 4.460 4.320 0.015 0.000 0.275 61 K C -0.621 175.902 176.600 -0.129 0.000 1.018 61 K CA -0.016 56.232 56.287 -0.065 0.000 0.962 61 K CB 0.448 32.905 32.500 -0.072 0.000 0.953 61 K HN 0.346 nan 8.250 nan 0.000 0.475 62 E N 2.968 123.005 120.200 -0.272 0.000 2.175 62 E HA 0.201 4.560 4.350 0.015 0.000 0.278 62 E C -1.258 175.116 176.600 -0.377 0.000 0.969 62 E CA -0.538 55.771 56.400 -0.151 0.000 0.796 62 E CB 0.981 30.650 29.700 -0.052 0.000 1.104 62 E HN 0.396 nan 8.360 nan 0.000 0.395 63 Y N 0.676 121.120 120.300 0.240 0.000 2.602 63 Y HA 0.316 4.875 4.550 0.015 0.000 0.342 63 Y C 0.217 176.334 175.900 0.363 0.000 1.029 63 Y CA -1.142 57.108 58.100 0.249 0.000 1.080 63 Y CB 1.021 39.579 38.460 0.162 0.000 1.284 63 Y HN 0.334 nan 8.280 nan 0.000 0.485 64 L N 3.934 125.435 121.223 0.462 0.000 2.559 64 L HA -0.008 4.341 4.340 0.015 0.000 0.282 64 L C -1.508 175.709 176.870 0.579 0.000 1.232 64 L CA -0.851 54.225 54.840 0.393 0.000 0.885 64 L CB 0.481 42.707 42.059 0.278 0.000 1.131 64 L HN 0.520 nan 8.230 nan 0.000 0.498 65 P HA -0.008 nan 4.420 nan 0.000 0.235 65 P C 0.733 178.161 177.300 0.214 0.000 1.177 65 P CA 0.912 64.112 63.100 0.166 0.000 0.785 65 P CB 0.242 32.060 31.700 0.198 0.000 0.885 66 A N 0.324 123.351 122.820 0.346 0.000 5.668 66 A HA -0.305 4.024 4.320 0.015 0.000 0.317 66 A C 1.838 179.651 177.584 0.382 0.000 1.826 66 A CA 1.991 54.239 52.037 0.351 0.000 0.735 66 A CB -2.287 16.903 19.000 0.317 0.000 1.336 66 A HN 0.197 nan 8.150 nan 0.000 0.396 67 S N 0.452 116.322 115.700 0.283 0.000 2.584 67 S HA -0.014 4.464 4.470 0.015 0.000 0.240 67 S C 1.821 176.440 174.600 0.031 0.000 0.975 67 S CA 1.778 60.069 58.200 0.151 0.000 0.949 67 S CB -0.917 62.371 63.200 0.147 0.000 0.761 67 S HN 1.547 nan 8.310 nan 0.000 0.536 68 T N -0.365 114.203 114.554 0.023 0.000 2.897 68 T HA -0.056 4.303 4.350 0.015 0.000 0.271 68 T C 0.630 175.262 174.700 -0.113 0.000 1.084 68 T CA 0.413 62.459 62.100 -0.090 0.000 1.123 68 T CB -0.562 68.132 68.868 -0.290 0.000 0.865 68 T HN 0.278 nan 8.240 nan 0.000 0.496 72 P HA -0.146 nan 4.420 nan 0.000 0.217 72 P C 1.028 178.055 177.300 -0.455 0.000 1.150 72 P CA 1.854 64.720 63.100 -0.391 0.000 0.832 72 P CB -0.250 30.934 31.700 -0.860 0.000 0.787 73 N N 0.004 118.188 118.700 -0.860 0.000 2.120 73 N HA -0.150 4.599 4.740 0.015 0.000 0.188 73 N C 1.892 177.320 175.510 -0.136 0.000 1.024 73 N CA 1.158 53.893 53.050 -0.526 0.000 0.852 73 N CB -0.232 37.870 38.487 -0.643 0.000 1.003 73 N HN -0.020 nan 8.380 nan 0.000 0.424 74 A N 1.262 124.055 122.820 -0.044 0.000 1.902 74 A HA -0.106 4.223 4.320 0.015 0.000 0.217 74 A C 2.100 179.687 177.584 0.005 0.000 1.181 74 A CA 0.976 53.081 52.037 0.112 0.000 0.623 74 A CB -0.620 18.465 19.000 0.142 0.000 0.818 74 A HN 0.341 nan 8.150 nan 0.000 0.443 75 I N -0.399 120.152 120.570 -0.032 0.000 2.226 75 I HA -0.265 3.914 4.170 0.015 0.000 0.245 75 I C 2.286 178.359 176.117 -0.073 0.000 1.100 75 I CA 1.382 62.671 61.300 -0.019 0.000 1.374 75 I CB -0.420 37.593 38.000 0.021 0.000 1.057 75 I HN 0.292 nan 8.210 nan 0.000 0.413 76 I N 0.924 121.421 120.570 -0.122 0.000 2.226 76 I HA -0.204 3.974 4.170 0.015 0.000 0.245 76 I C 2.727 178.706 176.117 -0.229 0.000 1.100 76 I CA 1.601 62.701 61.300 -0.333 0.000 1.374 76 I CB -0.906 36.919 38.000 -0.291 0.000 1.057 76 I HN 0.260 nan 8.210 nan 0.000 0.413 77 G N 1.109 109.845 108.800 -0.107 0.000 2.440 77 G HA2 -0.210 3.759 3.960 0.015 0.000 0.218 77 G HA3 -0.210 3.759 3.960 0.015 0.000 0.218 77 G C 1.711 176.583 174.900 -0.046 0.000 1.154 77 G CA 0.660 45.727 45.100 -0.054 0.000 0.767 77 G HN 0.265 nan 8.290 nan 0.000 0.552 78 L N -0.107 121.089 121.223 -0.045 0.000 2.027 78 L HA -0.015 4.334 4.340 0.015 0.000 0.206 78 L C 2.970 179.811 176.870 -0.049 0.000 1.074 78 L CA 0.980 55.801 54.840 -0.033 0.000 0.745 78 L CB -0.340 41.706 42.059 -0.022 0.000 0.898 78 L HN 0.102 nan 8.230 nan 0.000 0.433 79 E N 0.028 120.170 120.200 -0.097 0.000 2.085 79 E HA -0.207 4.151 4.350 0.015 0.000 0.194 79 E C 2.176 178.749 176.600 -0.045 0.000 0.994 79 E CA 2.032 58.379 56.400 -0.088 0.000 0.801 79 E CB -0.362 29.192 29.700 -0.243 0.000 0.743 79 E HN 0.571 nan 8.360 nan 0.000 0.453 80 T N -2.938 111.567 114.554 -0.083 0.000 3.118 80 T HA 0.157 4.515 4.350 0.015 0.000 0.260 80 T C 1.547 176.251 174.700 0.006 0.000 1.139 80 T CA 0.902 62.998 62.100 -0.006 0.000 1.085 80 T CB 0.034 68.900 68.868 -0.003 0.000 0.934 80 T HN 0.265 nan 8.240 nan 0.000 0.518 81 G N 0.490 109.286 108.800 -0.007 0.000 2.189 81 G HA2 -0.318 3.651 3.960 0.015 0.000 0.267 81 G HA3 -0.318 3.651 3.960 0.015 0.000 0.267 81 G C 0.923 175.823 174.900 -0.000 0.000 0.975 81 G CA 0.348 45.447 45.100 -0.002 0.000 0.644 81 G HN 0.536 nan 8.290 nan 0.000 0.537 82 V N 0.331 120.246 119.914 0.002 0.000 2.407 82 V HA 0.049 4.178 4.120 0.015 0.000 0.248 82 V C 1.729 177.835 176.094 0.019 0.000 1.055 82 V CA 1.838 64.146 62.300 0.013 0.000 1.049 82 V CB -0.155 31.679 31.823 0.018 0.000 0.662 82 V HN 0.517 nan 8.190 nan 0.000 0.455 83 I N 0.634 121.216 120.570 0.020 0.000 2.325 83 I HA 0.146 4.325 4.170 0.015 0.000 0.291 83 I C 1.329 177.438 176.117 -0.014 0.000 1.019 83 I CA 0.094 61.413 61.300 0.031 0.000 1.302 83 I CB 1.177 39.227 38.000 0.083 0.000 1.401 83 I HN 0.052 nan 8.210 nan 0.000 0.485 84 K N 5.375 125.746 120.400 -0.050 0.000 2.062 84 K HA -0.099 4.230 4.320 0.015 0.000 0.205 84 K C 0.255 176.832 176.600 -0.037 0.000 1.051 84 K CA 1.352 57.612 56.287 -0.043 0.000 0.941 84 K CB 0.244 32.710 32.500 -0.057 0.000 0.719 84 K HN 0.889 nan 8.250 nan 0.000 0.440 85 N N -2.372 116.298 118.700 -0.050 0.000 3.387 85 N HA -0.117 4.632 4.740 0.015 0.000 0.294 85 N C 0.054 175.514 175.510 -0.082 0.000 1.519 85 N CA -0.422 52.596 53.050 -0.053 0.000 0.875 85 N CB 0.381 38.845 38.487 -0.037 0.000 1.657 85 N HN 0.013 nan 8.380 nan 0.000 0.527 86 E N -0.789 119.314 120.200 -0.161 0.000 2.268 86 E HA -0.199 4.160 4.350 0.015 0.000 0.195 86 E C -0.076 176.375 176.600 -0.249 0.000 0.995 86 E CA 1.246 57.507 56.400 -0.232 0.000 0.836 86 E CB -0.416 29.070 29.700 -0.355 0.000 0.763 86 E HN 0.720 nan 8.360 nan 0.000 0.491 87 H N 0.089 119.149 119.070 -0.016 0.000 2.520 87 H HA 0.167 4.729 4.556 0.009 0.000 0.284 87 H C 0.051 175.333 175.328 -0.078 0.000 1.037 87 H CA -0.409 55.622 56.048 -0.027 0.000 1.168 87 H CB 0.412 30.161 29.762 -0.022 0.000 1.497 87 H HN 0.158 nan 8.280 nan 0.000 0.547 88 Q N 1.724 121.488 119.800 -0.060 0.000 2.330 88 Q HA 0.119 4.468 4.340 0.015 0.000 0.279 88 Q C -0.782 175.005 176.000 -0.354 0.000 1.024 88 Q CA -0.122 55.531 55.803 -0.250 0.000 0.900 88 Q CB 0.673 29.161 28.738 -0.417 0.000 1.221 88 Q HN 0.122 nan 8.270 nan 0.000 0.396 89 V N 5.571 125.279 119.914 -0.344 0.000 2.435 89 V HA 0.326 4.455 4.120 0.015 0.000 0.290 89 V C -0.757 175.108 176.094 -0.382 0.000 1.030 89 V CA -0.503 61.662 62.300 -0.225 0.000 0.881 89 V CB 0.993 32.778 31.823 -0.064 0.000 0.983 89 V HN 0.644 nan 8.190 nan 0.000 0.445 90 F N 3.927 123.882 119.950 0.008 0.000 2.334 90 F HA 0.455 4.991 4.527 0.014 0.000 0.367 90 F C 0.744 176.577 175.800 0.056 0.000 1.115 90 F CA -0.581 57.420 58.000 0.002 0.000 1.116 90 F CB 0.728 39.700 39.000 -0.047 0.000 1.230 90 F HN 0.304 nan 8.300 nan 0.000 0.484 91 K N 2.242 122.739 120.400 0.162 0.000 2.270 91 K HA 0.081 4.410 4.320 0.015 0.000 0.276 91 K C -0.686 176.065 176.600 0.252 0.000 1.023 91 K CA -0.641 55.748 56.287 0.170 0.000 0.955 91 K CB 1.013 33.565 32.500 0.087 0.000 0.975 91 K HN 0.572 nan 8.250 nan 0.000 0.471 92 W N 4.586 125.935 121.300 0.081 0.000 2.322 92 W HA 0.061 4.729 4.660 0.014 0.000 0.307 92 W C 0.288 176.846 176.519 0.065 0.000 1.220 92 W CA -0.894 56.501 57.345 0.083 0.000 1.210 92 W CB 0.464 29.979 29.460 0.091 0.000 1.223 92 W HN 0.670 nan 8.180 nan 0.000 0.511 93 D N 2.719 122.946 120.400 -0.288 0.000 2.349 93 D HA 0.102 4.751 4.640 0.015 0.000 0.224 93 D C 1.666 177.531 176.300 -0.724 0.000 1.029 93 D CA 0.609 54.391 54.000 -0.365 0.000 0.879 93 D CB -0.293 40.417 40.800 -0.150 0.000 0.906 93 D HN 0.757 nan 8.370 nan 0.000 0.528 94 G N -0.290 107.469 108.800 -1.735 0.000 2.176 94 G HA2 -0.264 3.705 3.960 0.015 0.000 0.253 94 G HA3 -0.264 3.705 3.960 0.015 0.000 0.253 94 G C 0.189 174.575 174.900 -0.858 0.000 0.979 94 G CA 0.143 44.175 45.100 -1.780 0.000 0.641 94 G HN 0.352 nan 8.290 nan 0.000 0.530 95 K N 0.612 120.764 120.400 -0.414 0.000 2.087 95 K HA 0.530 4.859 4.320 0.015 0.000 0.255 95 K C -2.518 174.318 176.600 0.393 0.000 0.988 95 K CA -2.278 54.039 56.287 0.050 0.000 0.915 95 K CB 0.708 33.236 32.500 0.046 0.000 1.043 95 K HN -0.007 nan 8.250 nan 0.000 0.457 96 P HA 0.118 nan 4.420 nan 0.000 0.265 96 P C -0.432 177.045 177.300 0.295 0.000 1.193 96 P CA 0.330 63.604 63.100 0.290 0.000 0.765 96 P CB 0.547 32.347 31.700 0.168 0.000 0.823 97 R N 1.745 122.399 120.500 0.257 0.000 2.892 97 R HA 0.610 4.959 4.340 0.015 0.000 0.265 97 R C 0.978 177.353 176.300 0.125 0.000 1.025 97 R CA -0.796 55.456 56.100 0.254 0.000 0.982 97 R CB 1.381 31.879 30.300 0.330 0.000 1.185 97 R HN 0.354 nan 8.270 nan 0.000 0.484 98 A N 1.801 124.711 122.820 0.150 0.000 2.168 98 A HA 0.081 4.410 4.320 0.015 0.000 0.215 98 A C 0.372 177.751 177.584 -0.341 0.000 1.152 98 A CA 1.096 53.114 52.037 -0.032 0.000 0.716 98 A CB -0.041 19.005 19.000 0.078 0.000 0.794 98 A HN 0.453 nan 8.150 nan 0.000 0.465 99 M N -1.913 117.330 119.600 -0.596 0.000 2.378 99 M HA 0.267 4.756 4.480 0.015 0.000 0.289 99 M C 0.284 176.266 176.300 -0.531 0.000 1.136 99 M CA -0.483 54.343 55.300 -0.789 0.000 0.917 99 M CB 2.146 33.832 32.600 -1.523 0.000 1.669 99 M HN 0.018 nan 8.290 nan 0.000 0.461 100 K N 1.306 121.494 120.400 -0.353 0.000 2.152 100 K HA -0.180 4.149 4.320 0.015 0.000 0.206 100 K C 1.769 178.218 176.600 -0.251 0.000 1.048 100 K CA 1.967 58.101 56.287 -0.254 0.000 0.933 100 K CB 0.189 32.583 32.500 -0.177 0.000 0.721 100 K HN 0.741 nan 8.250 nan 0.000 0.447 101 Q N -0.940 118.699 119.800 -0.268 0.000 2.488 101 Q HA -0.139 4.210 4.340 0.015 0.000 0.211 101 Q C 0.701 176.736 176.000 0.058 0.000 0.967 101 Q CA 0.650 56.388 55.803 -0.108 0.000 0.926 101 Q CB -0.002 28.708 28.738 -0.047 0.000 0.992 101 Q HN 0.356 nan 8.270 nan 0.000 0.506 102 W N 1.784 122.989 121.300 -0.157 0.000 3.197 102 W HA 0.249 4.918 4.660 0.015 0.000 0.274 102 W C 0.042 176.318 176.519 -0.406 0.000 1.297 102 W CA -0.558 56.683 57.345 -0.173 0.000 1.662 102 W CB 0.170 29.577 29.460 -0.089 0.000 1.106 102 W HN 0.171 nan 8.180 nan 0.000 0.663 103 E N 2.056 121.984 120.200 -0.453 0.000 2.110 103 E HA 0.221 4.579 4.350 0.015 0.000 0.300 103 E C 0.336 176.230 176.600 -1.177 0.000 1.278 103 E CA 0.037 55.603 56.400 -1.391 0.000 1.365 103 E CB -0.217 28.720 29.700 -1.273 0.000 1.283 103 E HN 0.214 nan 8.360 nan 0.000 0.490 104 R N -0.574 119.610 120.500 -0.527 0.000 2.774 104 R HA 0.284 4.632 4.340 0.015 0.000 0.279 104 R C -1.556 174.845 176.300 0.169 0.000 1.022 104 R CA -1.056 55.033 56.100 -0.018 0.000 0.855 104 R CB 0.520 30.804 30.300 -0.027 0.000 1.279 104 R HN -0.158 nan 8.270 nan 0.000 0.485 105 D N 0.790 121.320 120.400 0.217 0.000 2.339 105 D HA 0.456 5.105 4.640 0.015 0.000 0.245 105 D C -0.326 176.072 176.300 0.163 0.000 1.115 105 D CA 0.140 54.263 54.000 0.206 0.000 0.917 105 D CB 0.916 41.814 40.800 0.164 0.000 1.192 105 D HN 0.320 nan 8.370 nan 0.000 0.428 106 L N 0.697 122.036 121.223 0.193 0.000 2.445 106 L HA 0.310 4.659 4.340 0.015 0.000 0.262 106 L C 0.669 177.692 176.870 0.255 0.000 0.974 106 L CA -0.887 54.067 54.840 0.189 0.000 0.822 106 L CB 2.235 44.390 42.059 0.160 0.000 1.339 106 L HN 0.400 nan 8.230 nan 0.000 0.409 107 T N -1.376 113.300 114.554 0.202 0.000 2.726 107 T HA 0.159 4.518 4.350 0.015 0.000 0.294 107 T C 0.966 175.855 174.700 0.316 0.000 1.013 107 T CA -0.477 61.755 62.100 0.221 0.000 0.996 107 T CB 0.866 69.825 68.868 0.151 0.000 1.016 107 T HN 0.486 nan 8.240 nan 0.000 0.529 108 L N 0.292 121.714 121.223 0.332 0.000 2.012 108 L HA 0.007 4.356 4.340 0.015 0.000 0.210 108 L C 2.924 179.906 176.870 0.186 0.000 1.073 108 L CA 1.937 56.967 54.840 0.317 0.000 0.748 108 L CB -0.875 41.342 42.059 0.263 0.000 0.891 108 L HN 0.841 nan 8.230 nan 0.000 0.431 109 R N -0.792 119.796 120.500 0.145 0.000 2.075 109 R HA -0.105 4.244 4.340 0.015 0.000 0.232 109 R C 2.176 178.539 176.300 0.105 0.000 1.126 109 R CA 1.359 57.523 56.100 0.107 0.000 0.963 109 R CB -0.811 29.538 30.300 0.082 0.000 0.858 109 R HN 0.528 nan 8.270 nan 0.000 0.435 110 G N 0.126 108.996 108.800 0.116 0.000 2.418 110 G HA2 -0.283 3.686 3.960 0.015 0.000 0.217 110 G HA3 -0.283 3.686 3.960 0.015 0.000 0.217 110 G C 1.543 176.506 174.900 0.105 0.000 1.158 110 G CA 0.785 45.949 45.100 0.107 0.000 0.771 110 G HN 0.487 nan 8.290 nan 0.000 0.545 111 A N 0.640 123.524 122.820 0.106 0.000 1.902 111 A HA 0.036 4.365 4.320 0.015 0.000 0.217 111 A C 2.409 180.080 177.584 0.146 0.000 1.181 111 A CA 1.327 53.409 52.037 0.075 0.000 0.623 111 A CB -0.330 18.624 19.000 -0.077 0.000 0.818 111 A HN 0.395 nan 8.150 nan 0.000 0.443 112 I N -0.618 120.045 120.570 0.155 0.000 2.163 112 I HA -0.261 3.918 4.170 0.015 0.000 0.240 112 I C 2.709 178.842 176.117 0.027 0.000 1.081 112 I CA 1.219 62.532 61.300 0.021 0.000 1.353 112 I CB -0.403 37.602 38.000 0.008 0.000 1.054 112 I HN 0.362 nan 8.210 nan 0.000 0.407 113 Q N 0.293 120.131 119.800 0.063 0.000 2.170 113 Q HA -0.150 4.199 4.340 0.015 0.000 0.203 113 Q C 2.123 178.185 176.000 0.104 0.000 0.976 113 Q CA 1.877 57.725 55.803 0.075 0.000 0.858 113 Q CB -0.299 28.481 28.738 0.070 0.000 0.907 113 Q HN 0.608 nan 8.270 nan 0.000 0.433 114 V N -3.245 116.745 119.914 0.128 0.000 3.596 114 V HA 0.206 4.335 4.120 0.015 0.000 0.289 114 V C 0.377 176.646 176.094 0.291 0.000 1.336 114 V CA 0.050 62.477 62.300 0.212 0.000 1.137 114 V CB 0.045 32.019 31.823 0.253 0.000 0.966 114 V HN 0.147 nan 8.190 nan 0.000 0.428 115 S N 0.821 116.602 115.700 0.135 0.000 3.628 115 S HA -0.185 4.294 4.470 0.015 0.000 0.373 115 S C 0.722 175.229 174.600 -0.155 0.000 0.968 115 S CA 0.561 58.803 58.200 0.070 0.000 1.215 115 S CB -1.750 61.575 63.200 0.208 0.000 0.912 115 S HN 1.804 nan 8.310 nan 0.000 0.495 116 A N 0.926 123.492 122.820 -0.422 0.000 2.899 116 A HA 0.486 4.815 4.320 0.015 0.000 0.287 116 A C 1.458 178.573 177.584 -0.782 0.000 1.715 116 A CA 0.001 51.355 52.037 -1.138 0.000 1.393 116 A CB -0.282 18.386 19.000 -0.555 0.000 1.070 116 A HN 0.592 nan 8.150 nan 0.000 0.587 117 V N 3.587 122.906 119.914 -0.991 0.000 2.250 117 V HA -0.240 3.889 4.120 0.015 0.000 0.253 117 V C 0.014 176.014 176.094 -0.156 0.000 1.065 117 V CA 2.797 64.887 62.300 -0.350 0.000 1.039 117 V CB -1.380 30.300 31.823 -0.238 0.000 0.647 117 V HN 0.710 nan 8.190 nan 0.000 0.446 118 P HA -0.058 nan 4.420 nan 0.000 0.220 118 P C 1.843 179.109 177.300 -0.057 0.000 1.148 118 P CA 1.135 64.204 63.100 -0.050 0.000 0.803 118 P CB -0.070 31.649 31.700 0.032 0.000 0.782 119 V N -1.056 118.756 119.914 -0.169 0.000 2.358 119 V HA -0.189 3.939 4.120 0.015 0.000 0.246 119 V C 2.310 178.161 176.094 -0.404 0.000 1.047 119 V CA 1.764 63.872 62.300 -0.320 0.000 1.035 119 V CB -1.388 30.101 31.823 -0.557 0.000 0.658 119 V HN -0.048 nan 8.190 nan 0.000 0.452 120 F N -0.171 119.657 119.950 -0.204 0.000 2.512 120 F HA -0.030 4.505 4.527 0.013 0.000 0.296 120 F C 2.514 178.348 175.800 0.056 0.000 1.110 120 F CA 0.873 58.787 58.000 -0.143 0.000 1.446 120 F CB -0.276 38.606 39.000 -0.196 0.000 1.092 120 F HN 0.113 nan 8.300 nan 0.000 0.554 121 Q N -0.251 119.729 119.800 0.299 0.000 2.050 121 Q HA -0.279 4.069 4.340 0.015 0.000 0.202 121 Q C 2.147 178.260 176.000 0.188 0.000 0.980 121 Q CA 1.724 57.720 55.803 0.321 0.000 0.840 121 Q CB -0.272 28.572 28.738 0.177 0.000 0.898 121 Q HN 0.266 nan 8.270 nan 0.000 0.424 122 Q N 0.928 120.780 119.800 0.087 0.000 2.119 122 Q HA -0.102 4.247 4.340 0.015 0.000 0.201 122 Q C 1.728 177.758 176.000 0.049 0.000 0.972 122 Q CA 1.328 57.168 55.803 0.062 0.000 0.847 122 Q CB -0.195 28.567 28.738 0.041 0.000 0.903 122 Q HN 0.405 nan 8.270 nan 0.000 0.433 123 I N 0.165 120.723 120.570 -0.019 0.000 2.163 123 I HA -0.327 3.852 4.170 0.015 0.000 0.243 123 I C 2.180 178.335 176.117 0.064 0.000 1.085 123 I CA 1.246 62.531 61.300 -0.025 0.000 1.347 123 I CB -0.527 37.365 38.000 -0.179 0.000 1.044 123 I HN 0.293 nan 8.210 nan 0.000 0.408 124 A N 0.616 123.517 122.820 0.135 0.000 1.933 124 A HA -0.213 4.116 4.320 0.015 0.000 0.218 124 A C 2.368 180.085 177.584 0.220 0.000 1.175 124 A CA 1.489 53.663 52.037 0.229 0.000 0.628 124 A CB -0.581 18.660 19.000 0.401 0.000 0.814 124 A HN 0.336 nan 8.150 nan 0.000 0.444 125 R N -0.365 120.244 120.500 0.182 0.000 2.091 125 R HA -0.150 4.199 4.340 0.015 0.000 0.238 125 R C 2.072 178.436 176.300 0.106 0.000 1.136 125 R CA 1.715 57.899 56.100 0.141 0.000 0.959 125 R CB -0.317 30.050 30.300 0.112 0.000 0.856 125 R HN 0.689 nan 8.270 nan 0.000 0.437 126 E N 0.034 120.287 120.200 0.088 0.000 2.107 126 E HA -0.098 4.261 4.350 0.015 0.000 0.191 126 E C 2.086 178.727 176.600 0.068 0.000 0.982 126 E CA 0.892 57.332 56.400 0.067 0.000 0.809 126 E CB 0.106 29.838 29.700 0.053 0.000 0.756 126 E HN 0.078 nan 8.360 nan 0.000 0.459 127 V N 0.618 120.580 119.914 0.080 0.000 2.261 127 V HA -0.130 3.998 4.120 0.015 0.000 0.246 127 V C 1.209 177.358 176.094 0.092 0.000 1.047 127 V CA 1.505 63.854 62.300 0.081 0.000 1.015 127 V CB -1.106 30.771 31.823 0.090 0.000 0.642 127 V HN 0.541 nan 8.190 nan 0.000 0.446 128 G N -0.759 108.110 108.800 0.114 0.000 2.730 128 G HA2 -0.226 3.743 3.960 0.015 0.000 0.686 128 G HA3 -0.226 3.743 3.960 0.015 0.000 0.686 128 G C 0.336 175.287 174.900 0.085 0.000 1.343 128 G CA 0.219 45.378 45.100 0.097 0.000 0.826 128 G HN 0.358 nan 8.290 nan 0.000 0.582 129 E N -0.706 119.527 120.200 0.055 0.000 2.072 129 E HA -0.075 4.284 4.350 0.015 0.000 0.191 129 E C 2.568 179.161 176.600 -0.011 0.000 0.985 129 E CA 1.794 58.198 56.400 0.008 0.000 0.801 129 E CB -0.073 29.622 29.700 -0.009 0.000 0.750 129 E HN 0.463 nan 8.360 nan 0.000 0.452 130 V N 1.078 120.994 119.914 0.003 0.000 2.270 130 V HA -0.225 3.904 4.120 0.015 0.000 0.245 130 V C 2.477 178.567 176.094 -0.006 0.000 1.043 130 V CA 1.960 64.254 62.300 -0.011 0.000 1.014 130 V CB -0.494 31.325 31.823 -0.007 0.000 0.645 130 V HN 0.255 nan 8.190 nan 0.000 0.447 131 R N -0.785 119.735 120.500 0.034 0.000 2.091 131 R HA -0.220 4.129 4.340 0.015 0.000 0.238 131 R C 2.259 178.640 176.300 0.134 0.000 1.136 131 R CA 2.025 58.178 56.100 0.088 0.000 0.959 131 R CB -0.465 29.922 30.300 0.145 0.000 0.856 131 R HN 0.415 nan 8.270 nan 0.000 0.437 132 M N 0.906 120.565 119.600 0.099 0.000 2.086 132 M HA -0.205 4.284 4.480 0.015 0.000 0.261 132 M C 2.227 178.533 176.300 0.011 0.000 1.067 132 M CA 1.790 57.148 55.300 0.096 0.000 1.116 132 M CB -0.197 32.461 32.600 0.097 0.000 1.348 132 M HN -0.070 nan 8.290 nan 0.000 0.407 133 Q N 0.280 120.048 119.800 -0.054 0.000 2.135 133 Q HA -0.230 4.119 4.340 0.015 0.000 0.204 133 Q C 2.047 177.993 176.000 -0.091 0.000 0.981 133 Q CA 2.318 58.068 55.803 -0.087 0.000 0.856 133 Q CB -0.344 28.338 28.738 -0.092 0.000 0.902 133 Q HN 0.628 nan 8.270 nan 0.000 0.425 134 K N -1.238 119.094 120.400 -0.114 0.000 2.025 134 K HA -0.185 4.144 4.320 0.015 0.000 0.207 134 K C 1.743 178.133 176.600 -0.350 0.000 1.049 134 K CA 1.450 57.606 56.287 -0.219 0.000 0.933 134 K CB -0.258 32.078 32.500 -0.273 0.000 0.714 134 K HN 0.290 nan 8.250 nan 0.000 0.438 135 Y N 1.191 121.324 120.300 -0.278 0.000 2.293 135 Y HA -0.103 4.457 4.550 0.015 0.000 0.291 135 Y C 2.009 177.500 175.900 -0.681 0.000 1.137 135 Y CA 0.967 58.708 58.100 -0.598 0.000 1.202 135 Y CB -0.023 38.031 38.460 -0.676 0.000 0.990 135 Y HN 0.023 nan 8.280 nan 0.000 0.537 136 L N -0.103 121.016 121.223 -0.173 0.000 2.201 136 L HA -0.210 4.139 4.340 0.015 0.000 0.212 136 L C 2.436 179.340 176.870 0.057 0.000 1.105 136 L CA 1.384 56.224 54.840 0.001 0.000 0.775 136 L CB -0.437 41.681 42.059 0.098 0.000 0.913 136 L HN 0.190 nan 8.230 nan 0.000 0.440 137 K N 0.935 121.318 120.400 -0.030 0.000 2.031 137 K HA -0.176 4.153 4.320 0.015 0.000 0.205 137 K C 2.106 178.720 176.600 0.024 0.000 1.049 137 K CA 1.214 57.502 56.287 0.000 0.000 0.939 137 K CB 0.117 32.592 32.500 -0.043 0.000 0.717 137 K HN 0.120 nan 8.250 nan 0.000 0.438 138 K N -0.349 120.014 120.400 -0.062 0.000 2.103 138 K HA -0.132 4.197 4.320 0.015 0.000 0.207 138 K C 1.635 178.409 176.600 0.290 0.000 1.048 138 K CA 1.357 57.661 56.287 0.028 0.000 0.930 138 K CB -0.088 32.361 32.500 -0.085 0.000 0.716 138 K HN 0.131 nan 8.250 nan 0.000 0.444 139 F N 0.849 120.902 119.950 0.172 0.000 2.797 139 F HA 0.133 4.669 4.527 0.016 0.000 0.302 139 F C 0.628 176.579 175.800 0.253 0.000 1.130 139 F CA -0.382 57.775 58.000 0.263 0.000 1.387 139 F CB -0.531 38.689 39.000 0.367 0.000 1.107 139 F HN -0.214 nan 8.300 nan 0.000 0.577 140 S N 0.033 115.938 115.700 0.341 0.000 3.550 140 S HA -0.304 4.175 4.470 0.015 0.000 0.372 140 S C -0.192 174.552 174.600 0.240 0.000 0.966 140 S CA 0.169 58.506 58.200 0.227 0.000 1.229 140 S CB -2.487 60.810 63.200 0.161 0.000 0.917 140 S HN 0.479 nan 8.310 nan 0.000 0.496 141 Y N 2.162 122.551 120.300 0.149 0.000 2.594 141 Y HA 0.463 5.021 4.550 0.014 0.000 0.342 141 Y C 1.102 177.046 175.900 0.074 0.000 1.010 141 Y CA 1.055 59.204 58.100 0.083 0.000 1.270 141 Y CB -0.087 38.431 38.460 0.097 0.000 1.125 141 Y HN 0.698 nan 8.280 nan 0.000 0.513 142 G N 4.658 113.382 108.800 -0.127 0.000 2.552 142 G HA2 -0.433 3.536 3.960 0.015 0.000 0.265 142 G HA3 -0.433 3.536 3.960 0.015 0.000 0.265 142 G C 0.617 175.536 174.900 0.032 0.000 1.234 142 G CA 0.337 45.390 45.100 -0.078 0.000 0.944 142 G HN 0.919 nan 8.290 nan 0.000 0.568 143 N N 0.983 119.713 118.700 0.050 0.000 2.521 143 N HA 0.007 4.756 4.740 0.015 0.000 0.188 143 N C 1.249 176.794 175.510 0.057 0.000 1.146 143 N CA 1.465 54.542 53.050 0.044 0.000 0.893 143 N CB -0.160 38.347 38.487 0.033 0.000 0.975 143 N HN 1.051 nan 8.380 nan 0.000 0.451 144 Q N -1.387 118.474 119.800 0.101 0.000 2.439 144 Q HA -0.281 4.068 4.340 0.015 0.000 0.247 144 Q C -0.882 175.125 176.000 0.012 0.000 0.899 144 Q CA 0.954 56.807 55.803 0.083 0.000 1.201 144 Q CB -2.450 26.323 28.738 0.060 0.000 1.608 144 Q HN 0.724 nan 8.270 nan 0.000 0.563 145 N N 0.969 119.680 118.700 0.018 0.000 2.437 145 N HA 0.346 5.095 4.740 0.015 0.000 0.243 145 N C 0.752 176.215 175.510 -0.078 0.000 1.041 145 N CA -0.153 52.882 53.050 -0.024 0.000 0.940 145 N CB 0.443 38.934 38.487 0.008 0.000 1.133 145 N HN 0.360 nan 8.380 nan 0.000 0.506 146 I N 0.434 120.862 120.570 -0.236 0.000 3.858 146 I HA 0.305 4.484 4.170 0.015 0.000 0.325 146 I C -0.158 175.808 176.117 -0.253 0.000 1.403 146 I CA -0.576 60.393 61.300 -0.552 0.000 1.169 146 I CB 0.190 37.504 38.000 -1.143 0.000 1.077 146 I HN 0.170 nan 8.210 nan 0.000 0.403 147 S N 1.759 117.410 115.700 -0.083 0.000 2.573 147 S HA 0.456 4.935 4.470 0.015 0.000 0.277 147 S C 1.225 175.858 174.600 0.054 0.000 1.346 147 S CA 0.612 58.804 58.200 -0.014 0.000 1.034 147 S CB 1.001 64.196 63.200 -0.008 0.000 0.879 147 S HN 0.849 nan 8.310 nan 0.000 0.528 148 G N 0.319 109.148 108.800 0.048 0.000 2.205 148 G HA2 0.320 4.289 3.960 0.015 0.000 0.180 148 G HA3 0.320 4.289 3.960 0.015 0.000 0.180 148 G C 0.407 175.337 174.900 0.050 0.000 1.004 148 G CA -0.202 44.926 45.100 0.047 0.000 0.670 148 G HN 1.777 nan 8.290 nan 0.000 0.496 149 G N -1.252 107.598 108.800 0.084 0.000 2.784 149 G HA2 0.221 4.190 3.960 0.015 0.000 0.686 149 G HA3 0.221 4.190 3.960 0.015 0.000 0.686 149 G C 0.424 175.452 174.900 0.213 0.000 1.156 149 G CA -0.049 45.107 45.100 0.093 0.000 0.757 149 G HN 1.380 nan 8.290 nan 0.000 0.642 150 I N 0.578 121.283 120.570 0.225 0.000 2.614 150 I HA 0.037 4.216 4.170 0.015 0.000 0.258 150 I C 1.907 178.290 176.117 0.443 0.000 1.189 150 I CA 2.235 63.769 61.300 0.389 0.000 1.462 150 I CB 0.026 38.176 38.000 0.251 0.000 1.092 150 I HN 0.616 nan 8.210 nan 0.000 0.442 151 D N -0.401 120.099 120.400 0.165 0.000 2.402 151 D HA 0.016 4.664 4.640 0.015 0.000 0.216 151 D C 0.992 176.984 176.300 -0.512 0.000 1.128 151 D CA 0.067 54.072 54.000 0.008 0.000 0.833 151 D CB -0.312 40.519 40.800 0.052 0.000 0.971 151 D HN 0.554 nan 8.370 nan 0.000 0.503 152 K N 0.027 120.100 120.400 -0.545 0.000 2.603 152 K HA 0.085 4.414 4.320 0.015 0.000 0.202 152 K C 0.740 176.935 176.600 -0.677 0.000 1.279 152 K CA -0.422 55.377 56.287 -0.815 0.000 1.056 152 K CB -0.939 31.310 32.500 -0.418 0.000 1.062 152 K HN 0.072 nan 8.250 nan 0.000 0.606 153 F N 1.277 121.015 119.950 -0.353 0.000 2.216 153 F HA -0.008 4.528 4.527 0.014 0.000 0.300 153 F C 1.785 177.502 175.800 -0.139 0.000 1.085 153 F CA 0.590 58.498 58.000 -0.154 0.000 1.326 153 F CB -0.890 38.091 39.000 -0.032 0.000 1.027 153 F HN 0.210 nan 8.300 nan 0.000 0.497 154 W N 0.489 121.345 121.300 -0.739 0.000 3.047 154 W HA 0.324 4.993 4.660 0.017 0.000 0.250 154 W C 0.850 177.245 176.519 -0.206 0.000 1.314 154 W CA 0.213 57.252 57.345 -0.510 0.000 1.540 154 W CB -0.668 28.243 29.460 -0.915 0.000 1.127 154 W HN 0.078 nan 8.180 nan 0.000 0.679 155 L N 0.747 121.606 121.223 -0.608 0.000 2.467 155 L HA 0.209 4.558 4.340 0.015 0.000 0.213 155 L C 1.971 178.706 176.870 -0.225 0.000 1.053 155 L CA 1.116 55.699 54.840 -0.428 0.000 0.847 155 L CB -0.065 41.602 42.059 -0.653 0.000 1.075 155 L HN 0.139 nan 8.230 nan 0.000 0.479 156 E N -0.941 119.124 120.200 -0.225 0.000 2.744 156 E HA 0.210 4.569 4.350 0.015 0.000 0.210 156 E C 0.702 177.264 176.600 -0.064 0.000 0.950 156 E CA 0.082 56.415 56.400 -0.113 0.000 1.282 156 E CB 0.234 29.864 29.700 -0.117 0.000 1.123 156 E HN 0.132 nan 8.360 nan 0.000 0.544 157 G N 0.962 109.732 108.800 -0.050 0.000 2.714 157 G HA2 0.079 4.048 3.960 0.015 0.000 0.197 157 G HA3 0.079 4.048 3.960 0.015 0.000 0.197 157 G C 0.617 175.550 174.900 0.055 0.000 1.449 157 G CA -0.142 44.972 45.100 0.023 0.000 1.065 157 G HN -0.018 nan 8.290 nan 0.000 0.575 158 Q N -0.928 118.920 119.800 0.081 0.000 2.319 158 Q HA 0.196 4.545 4.340 0.015 0.000 0.202 158 Q C 0.414 176.471 176.000 0.094 0.000 0.896 158 Q CA -0.486 55.357 55.803 0.067 0.000 0.942 158 Q CB 0.218 28.980 28.738 0.040 0.000 1.083 158 Q HN 0.250 nan 8.270 nan 0.000 0.510 159 L N 2.436 123.752 121.223 0.155 0.000 2.455 159 L HA 0.090 4.439 4.340 0.015 0.000 0.272 159 L C -0.381 176.594 176.870 0.176 0.000 1.174 159 L CA 0.704 55.657 54.840 0.190 0.000 0.869 159 L CB 0.282 42.524 42.059 0.304 0.000 1.130 159 L HN -0.102 nan 8.230 nan 0.000 0.474 160 R N 6.048 126.637 120.500 0.149 0.000 2.725 160 R HA 0.639 4.988 4.340 0.015 0.000 0.277 160 R C -1.318 175.048 176.300 0.110 0.000 0.987 160 R CA -0.762 55.424 56.100 0.143 0.000 0.901 160 R CB 2.036 32.376 30.300 0.067 0.000 1.207 160 R HN 0.781 nan 8.270 nan 0.000 0.463 161 I N 0.156 120.817 120.570 0.153 0.000 2.827 161 I HA 0.334 4.513 4.170 0.015 0.000 0.298 161 I C -0.403 175.882 176.117 0.280 0.000 1.235 161 I CA -0.379 60.946 61.300 0.042 0.000 1.021 161 I CB 2.407 40.226 38.000 -0.301 0.000 1.259 161 I HN 0.814 nan 8.210 nan 0.000 0.427 162 S N 4.834 120.656 115.700 0.204 0.000 2.713 162 S HA 0.647 5.126 4.470 0.015 0.000 0.283 162 S C 0.959 175.805 174.600 0.410 0.000 1.161 162 S CA 0.010 58.407 58.200 0.329 0.000 0.999 162 S CB 1.743 65.041 63.200 0.163 0.000 1.039 162 S HN 0.849 nan 8.310 nan 0.000 0.548 163 A N 1.025 124.116 122.820 0.451 0.000 1.902 163 A HA 0.022 4.351 4.320 0.015 0.000 0.217 163 A C 2.120 179.843 177.584 0.232 0.000 1.181 163 A CA 1.651 53.948 52.037 0.434 0.000 0.623 163 A CB -1.388 17.803 19.000 0.319 0.000 0.818 163 A HN 0.794 nan 8.150 nan 0.000 0.443 164 V N 1.106 121.115 119.914 0.158 0.000 2.287 164 V HA -0.268 3.861 4.120 0.015 0.000 0.248 164 V C 2.533 178.661 176.094 0.057 0.000 1.053 164 V CA 2.248 64.601 62.300 0.089 0.000 1.027 164 V CB -0.969 30.893 31.823 0.065 0.000 0.646 164 V HN 0.695 nan 8.190 nan 0.000 0.447 165 N N -0.230 118.500 118.700 0.049 0.000 2.166 165 N HA -0.179 4.570 4.740 0.015 0.000 0.186 165 N C 1.928 177.428 175.510 -0.016 0.000 1.019 165 N CA 1.355 54.402 53.050 -0.006 0.000 0.856 165 N CB -0.165 38.290 38.487 -0.053 0.000 0.993 165 N HN 0.492 nan 8.380 nan 0.000 0.426 166 Q N 0.039 119.837 119.800 -0.004 0.000 2.084 166 Q HA -0.075 4.274 4.340 0.015 0.000 0.202 166 Q C 2.115 178.157 176.000 0.069 0.000 0.978 166 Q CA 1.033 56.843 55.803 0.010 0.000 0.844 166 Q CB -0.401 28.340 28.738 0.005 0.000 0.898 166 Q HN 0.259 nan 8.270 nan 0.000 0.426 167 V N 1.335 121.273 119.914 0.041 0.000 2.358 167 V HA -0.232 3.897 4.120 0.015 0.000 0.246 167 V C 2.025 178.027 176.094 -0.152 0.000 1.047 167 V CA 1.764 64.048 62.300 -0.026 0.000 1.035 167 V CB -0.389 31.443 31.823 0.016 0.000 0.658 167 V HN 0.370 nan 8.190 nan 0.000 0.452 168 E N -0.654 119.493 120.200 -0.088 0.000 2.072 168 E HA -0.227 4.131 4.350 0.015 0.000 0.191 168 E C 2.008 178.534 176.600 -0.122 0.000 0.985 168 E CA 1.527 57.849 56.400 -0.129 0.000 0.801 168 E CB -0.230 29.438 29.700 -0.053 0.000 0.750 168 E HN 0.634 nan 8.360 nan 0.000 0.452 169 F N 1.374 121.232 119.950 -0.153 0.000 2.102 169 F HA -0.151 4.386 4.527 0.017 0.000 0.298 169 F C 1.835 177.525 175.800 -0.184 0.000 1.105 169 F CA 1.302 59.225 58.000 -0.128 0.000 1.239 169 F CB -0.138 38.837 39.000 -0.041 0.000 0.991 169 F HN -0.094 nan 8.300 nan 0.000 0.474 170 L N 0.218 121.308 121.223 -0.222 0.000 2.093 170 L HA -0.190 4.159 4.340 0.015 0.000 0.208 170 L C 2.559 179.111 176.870 -0.532 0.000 1.085 170 L CA 1.825 56.498 54.840 -0.278 0.000 0.755 170 L CB -0.881 41.212 42.059 0.057 0.000 0.904 170 L HN 0.294 nan 8.230 nan 0.000 0.435 171 E N 0.102 119.869 120.200 -0.721 0.000 2.077 171 E HA -0.209 4.150 4.350 0.015 0.000 0.193 171 E C 2.189 178.461 176.600 -0.546 0.000 0.989 171 E CA 1.587 57.374 56.400 -1.021 0.000 0.800 171 E CB 0.106 29.053 29.700 -1.255 0.000 0.746 171 E HN 0.375 nan 8.360 nan 0.000 0.452 172 S N 0.911 116.331 115.700 -0.467 0.000 2.359 172 S HA -0.185 4.294 4.470 0.015 0.000 0.224 172 S C 1.856 176.197 174.600 -0.432 0.000 1.035 172 S CA 1.174 59.143 58.200 -0.385 0.000 1.018 172 S CB -0.408 62.586 63.200 -0.344 0.000 0.876 172 S HN 0.296 nan 8.310 nan 0.000 0.448 173 L N 0.945 121.817 121.223 -0.585 0.000 2.012 173 L HA -0.114 4.235 4.340 0.015 0.000 0.210 173 L C 2.046 178.657 176.870 -0.432 0.000 1.073 173 L CA 1.849 56.377 54.840 -0.520 0.000 0.748 173 L CB -1.073 40.662 42.059 -0.540 0.000 0.891 173 L HN 0.420 nan 8.230 nan 0.000 0.431 174 Y N -0.246 119.614 120.300 -0.735 0.000 2.224 174 Y HA -0.187 4.373 4.550 0.016 0.000 0.289 174 Y C 1.999 177.648 175.900 -0.419 0.000 1.146 174 Y CA 1.805 59.433 58.100 -0.787 0.000 1.182 174 Y CB -0.265 37.546 38.460 -1.081 0.000 0.983 174 Y HN 0.210 nan 8.280 nan 0.000 0.524 175 L N 0.961 121.983 121.223 -0.334 0.000 2.610 175 L HA -0.085 4.263 4.340 0.015 0.000 0.232 175 L C 0.267 176.972 176.870 -0.276 0.000 1.149 175 L CA 0.616 55.273 54.840 -0.306 0.000 0.872 175 L CB -0.596 41.367 42.059 -0.161 0.000 0.992 175 L HN 0.332 nan 8.230 nan 0.000 0.447 176 N N 0.554 119.082 118.700 -0.286 0.000 2.725 176 N HA -0.219 4.530 4.740 0.015 0.000 0.249 176 N C 0.609 176.018 175.510 -0.168 0.000 1.103 176 N CA 0.961 53.884 53.050 -0.212 0.000 0.707 176 N CB -1.022 37.360 38.487 -0.175 0.000 1.043 176 N HN 0.482 nan 8.380 nan 0.000 0.553 177 K N -0.063 120.226 120.400 -0.186 0.000 2.358 177 K HA 0.247 4.576 4.320 0.015 0.000 0.197 177 K C 0.891 177.427 176.600 -0.107 0.000 1.025 177 K CA -0.051 56.157 56.287 -0.132 0.000 1.104 177 K CB 0.519 32.940 32.500 -0.131 0.000 0.855 177 K HN 0.193 nan 8.250 nan 0.000 0.531 178 L N 1.389 122.517 121.223 -0.158 0.000 2.473 178 L HA 0.008 4.357 4.340 0.015 0.000 0.268 178 L C 0.385 177.295 176.870 0.067 0.000 1.215 178 L CA -0.004 54.775 54.840 -0.103 0.000 0.823 178 L CB 0.707 42.550 42.059 -0.359 0.000 1.099 178 L HN -0.010 nan 8.230 nan 0.000 0.483 179 S N 2.092 117.945 115.700 0.255 0.000 3.900 179 S HA 0.474 4.953 4.470 0.015 0.000 0.248 179 S C 0.041 174.853 174.600 0.353 0.000 1.310 179 S CA -0.355 57.999 58.200 0.257 0.000 0.915 179 S CB -0.458 62.879 63.200 0.230 0.000 1.588 179 S HN 0.626 nan 8.310 nan 0.000 0.472 180 A N 1.814 124.761 122.820 0.211 0.000 2.612 180 A HA 0.738 5.067 4.320 0.015 0.000 0.293 180 A C 0.035 177.667 177.584 0.080 0.000 1.075 180 A CA -0.940 51.210 52.037 0.188 0.000 0.680 180 A CB 0.537 19.647 19.000 0.183 0.000 1.279 180 A HN 0.623 nan 8.150 nan 0.000 0.411 181 S N 0.553 116.288 115.700 0.057 0.000 2.558 181 S HA 0.111 4.590 4.470 0.015 0.000 0.288 181 S C 1.008 175.603 174.600 -0.007 0.000 1.318 181 S CA 0.683 58.896 58.200 0.021 0.000 1.056 181 S CB 0.751 63.961 63.200 0.016 0.000 0.853 181 S HN 1.016 nan 8.310 nan 0.000 0.505 182 K N 2.133 122.521 120.400 -0.021 0.000 2.103 182 K HA -0.202 4.127 4.320 0.015 0.000 0.207 182 K C 1.819 178.395 176.600 -0.040 0.000 1.048 182 K CA 1.946 58.207 56.287 -0.044 0.000 0.930 182 K CB -0.241 32.229 32.500 -0.049 0.000 0.716 182 K HN 0.845 nan 8.250 nan 0.000 0.444 183 E N 0.228 120.412 120.200 -0.026 0.000 2.051 183 E HA -0.172 4.186 4.350 0.015 0.000 0.192 183 E C 1.867 178.452 176.600 -0.026 0.000 0.991 183 E CA 1.211 57.596 56.400 -0.025 0.000 0.799 183 E CB -0.087 29.601 29.700 -0.019 0.000 0.748 183 E HN 0.369 nan 8.360 nan 0.000 0.449 184 N N 0.874 119.561 118.700 -0.022 0.000 2.244 184 N HA -0.136 4.613 4.740 0.015 0.000 0.183 184 N C 1.726 177.219 175.510 -0.029 0.000 1.016 184 N CA 0.906 53.943 53.050 -0.022 0.000 0.866 184 N CB -0.096 38.382 38.487 -0.015 0.000 0.980 184 N HN 0.267 nan 8.380 nan 0.000 0.430 185 Q N 0.257 120.031 119.800 -0.044 0.000 2.119 185 Q HA 0.025 4.374 4.340 0.015 0.000 0.201 185 Q C 2.076 178.052 176.000 -0.040 0.000 0.972 185 Q CA 0.772 56.534 55.803 -0.070 0.000 0.847 185 Q CB -0.031 28.638 28.738 -0.114 0.000 0.903 185 Q HN 0.342 nan 8.270 nan 0.000 0.433 186 L N 0.022 121.225 121.223 -0.033 0.000 2.093 186 L HA -0.168 4.181 4.340 0.015 0.000 0.208 186 L C 2.204 179.083 176.870 0.016 0.000 1.085 186 L CA 0.816 55.651 54.840 -0.008 0.000 0.755 186 L CB -0.236 41.812 42.059 -0.018 0.000 0.904 186 L HN 0.250 nan 8.230 nan 0.000 0.435 187 I N -0.995 119.573 120.570 -0.003 0.000 2.179 187 I HA -0.263 3.916 4.170 0.015 0.000 0.242 187 I C 2.384 178.515 176.117 0.024 0.000 1.088 187 I CA 1.068 62.367 61.300 -0.003 0.000 1.357 187 I CB -0.205 37.779 38.000 -0.027 0.000 1.051 187 I HN -0.008 nan 8.210 nan 0.000 0.409 188 V N 0.725 120.654 119.914 0.025 0.000 2.407 188 V HA -0.273 3.856 4.120 0.015 0.000 0.248 188 V C 2.405 178.549 176.094 0.084 0.000 1.055 188 V CA 1.696 64.021 62.300 0.042 0.000 1.049 188 V CB -0.734 31.099 31.823 0.017 0.000 0.662 188 V HN 0.371 nan 8.190 nan 0.000 0.455 189 K N -0.055 120.415 120.400 0.117 0.000 2.032 189 K HA -0.268 4.061 4.320 0.015 0.000 0.209 189 K C 2.262 179.020 176.600 0.263 0.000 1.048 189 K CA 1.982 58.407 56.287 0.229 0.000 0.927 189 K CB -0.232 32.402 32.500 0.225 0.000 0.712 189 K HN 0.519 nan 8.250 nan 0.000 0.441 190 E N 0.387 120.686 120.200 0.165 0.000 2.153 190 E HA -0.155 4.204 4.350 0.015 0.000 0.194 190 E C 1.751 178.386 176.600 0.058 0.000 0.988 190 E CA 0.774 57.241 56.400 0.112 0.000 0.811 190 E CB 0.015 29.758 29.700 0.072 0.000 0.746 190 E HN 0.326 nan 8.360 nan 0.000 0.466 191 A N 0.445 123.303 122.820 0.064 0.000 2.121 191 A HA -0.072 4.257 4.320 0.015 0.000 0.218 191 A C 1.878 179.479 177.584 0.028 0.000 1.154 191 A CA 0.675 52.741 52.037 0.049 0.000 0.679 191 A CB -0.195 18.842 19.000 0.062 0.000 0.795 191 A HN 0.271 nan 8.150 nan 0.000 0.458 192 L N -0.145 121.098 121.223 0.033 0.000 2.607 192 L HA 0.116 4.465 4.340 0.015 0.000 0.228 192 L C -0.010 176.779 176.870 -0.135 0.000 1.123 192 L CA -0.381 54.448 54.840 -0.020 0.000 0.890 192 L CB 0.368 42.416 42.059 -0.018 0.000 1.103 192 L HN 0.032 nan 8.230 nan 0.000 0.468 193 V N 0.974 120.763 119.914 -0.208 0.000 2.540 193 V HA -0.050 4.079 4.120 0.015 0.000 0.297 193 V C 1.424 177.407 176.094 -0.184 0.000 1.024 193 V CA 1.215 63.279 62.300 -0.394 0.000 1.105 193 V CB 0.923 32.543 31.823 -0.338 0.000 0.938 193 V HN 0.496 nan 8.190 nan 0.000 0.482 194 T N 0.629 115.088 114.554 -0.159 0.000 2.975 194 T HA 0.293 4.652 4.350 0.015 0.000 0.261 194 T C 0.244 174.942 174.700 -0.002 0.000 0.984 194 T CA -0.118 61.966 62.100 -0.026 0.000 0.911 194 T CB 0.438 69.352 68.868 0.077 0.000 1.127 194 T HN 0.604 nan 8.240 nan 0.000 0.514 195 E N 0.191 120.368 120.200 -0.038 0.000 2.304 195 E HA 0.636 4.995 4.350 0.015 0.000 0.277 195 E C -1.987 174.607 176.600 -0.010 0.000 0.898 195 E CA -0.900 55.510 56.400 0.016 0.000 0.764 195 E CB 2.138 31.898 29.700 0.101 0.000 1.216 195 E HN 0.363 nan 8.360 nan 0.000 0.419 196 A N 2.527 125.361 122.820 0.023 0.000 2.359 196 A HA 0.894 5.222 4.320 0.015 0.000 0.303 196 A C -1.259 176.368 177.584 0.071 0.000 1.066 196 A CA -0.019 52.032 52.037 0.024 0.000 0.730 196 A CB 1.613 20.609 19.000 -0.006 0.000 1.211 196 A HN 0.612 nan 8.150 nan 0.000 0.439 197 A N 2.836 125.720 122.820 0.107 0.000 2.527 197 A HA 0.877 5.206 4.320 0.015 0.000 0.293 197 A C -2.277 175.365 177.584 0.097 0.000 1.117 197 A CA -1.449 50.652 52.037 0.106 0.000 0.723 197 A CB 0.436 19.522 19.000 0.143 0.000 1.313 197 A HN 0.445 nan 8.150 nan 0.000 0.411 198 P HA -0.107 nan 4.420 nan 0.000 0.216 198 P C 0.694 178.046 177.300 0.088 0.000 1.150 198 P CA 1.640 64.781 63.100 0.067 0.000 0.843 198 P CB 0.414 32.143 31.700 0.049 0.000 0.787 199 E N -3.276 116.993 120.200 0.116 0.000 2.548 199 E HA 0.169 4.528 4.350 0.015 0.000 0.206 199 E C -0.828 175.914 176.600 0.236 0.000 1.005 199 E CA -0.368 56.117 56.400 0.141 0.000 0.951 199 E CB 0.101 29.870 29.700 0.114 0.000 1.035 199 E HN 0.124 nan 8.360 nan 0.000 0.470 200 Y N -0.291 120.037 120.300 0.047 0.000 2.442 200 Y HA 0.463 5.021 4.550 0.014 0.000 0.330 200 Y C -2.149 173.779 175.900 0.046 0.000 1.100 200 Y CA -1.281 56.851 58.100 0.053 0.000 1.034 200 Y CB 1.237 39.717 38.460 0.034 0.000 1.285 200 Y HN -0.045 nan 8.280 nan 0.000 0.440 201 L N 6.616 127.695 121.223 -0.241 0.000 2.436 201 L HA 0.837 5.186 4.340 0.015 0.000 0.268 201 L C -1.875 174.821 176.870 -0.290 0.000 0.974 201 L CA -0.684 54.053 54.840 -0.172 0.000 0.826 201 L CB 2.064 44.107 42.059 -0.028 0.000 1.291 201 L HN 0.436 nan 8.230 nan 0.000 0.406 202 V N 4.212 123.962 119.914 -0.272 0.000 2.555 202 V HA 0.552 4.681 4.120 0.015 0.000 0.302 202 V C -0.587 175.282 176.094 -0.375 0.000 1.038 202 V CA -0.614 61.539 62.300 -0.245 0.000 0.887 202 V CB 1.687 33.463 31.823 -0.079 0.000 0.991 202 V HN 0.690 nan 8.190 nan 0.000 0.434 203 H N 2.848 121.556 119.070 -0.603 0.000 2.489 203 H HA 0.755 5.318 4.556 0.012 0.000 0.343 203 H C -0.300 174.662 175.328 -0.610 0.000 1.086 203 H CA -0.282 55.323 56.048 -0.739 0.000 1.198 203 H CB 2.268 31.098 29.762 -1.552 0.000 1.490 203 H HN 0.807 nan 8.280 nan 0.000 0.504 204 S N 2.566 118.132 115.700 -0.222 0.000 2.611 204 S HA 0.571 5.050 4.470 0.015 0.000 0.268 204 S C -1.333 173.294 174.600 0.045 0.000 1.156 204 S CA -1.090 57.016 58.200 -0.157 0.000 0.817 204 S CB 3.242 66.446 63.200 0.008 0.000 1.122 204 S HN 0.520 nan 8.310 nan 0.000 0.466 205 K N 1.025 121.498 120.400 0.122 0.000 2.571 205 K HA 0.569 4.898 4.320 0.015 0.000 0.252 205 K C -0.641 176.197 176.600 0.396 0.000 0.956 205 K CA 0.055 56.461 56.287 0.199 0.000 0.822 205 K CB 1.765 34.299 32.500 0.058 0.000 1.286 205 K HN 1.051 nan 8.250 nan 0.000 0.439 206 T N -0.097 114.715 114.554 0.429 0.000 2.902 206 T HA 0.863 5.222 4.350 0.015 0.000 0.280 206 T C 0.366 175.286 174.700 0.365 0.000 0.992 206 T CA -0.509 61.872 62.100 0.468 0.000 1.015 206 T CB 1.599 70.648 68.868 0.302 0.000 1.044 206 T HN 0.611 nan 8.240 nan 0.000 0.520 207 G N -0.125 108.950 108.800 0.459 0.000 2.696 207 G HA2 0.607 4.576 3.960 0.015 0.000 0.295 207 G HA3 0.607 4.576 3.960 0.015 0.000 0.295 207 G C -2.101 173.143 174.900 0.574 0.000 1.398 207 G CA -0.843 44.531 45.100 0.457 0.000 0.920 207 G HN 0.795 nan 8.290 nan 0.000 0.492 208 F N 1.702 121.832 119.950 0.300 0.000 2.722 208 F HA 0.457 4.993 4.527 0.014 0.000 0.336 208 F C 0.802 176.724 175.800 0.204 0.000 1.216 208 F CA -0.871 57.269 58.000 0.233 0.000 1.065 208 F CB 1.785 40.888 39.000 0.171 0.000 1.325 208 F HN 0.516 nan 8.300 nan 0.000 0.524 209 S N 3.118 118.740 115.700 -0.130 0.000 2.496 209 S HA 0.630 5.109 4.470 0.015 0.000 0.224 209 S C 0.844 175.139 174.600 -0.509 0.000 0.996 209 S CA 0.386 58.462 58.200 -0.206 0.000 0.927 209 S CB -0.316 62.876 63.200 -0.014 0.000 0.774 209 S HN 1.936 nan 8.310 nan 0.000 0.524 210 G N 0.301 108.455 108.800 -1.077 0.000 2.353 210 G HA2 0.081 4.050 3.960 0.015 0.000 0.424 210 G HA3 0.081 4.050 3.960 0.015 0.000 0.424 210 G C 0.110 174.806 174.900 -0.340 0.000 1.320 210 G CA -0.254 44.344 45.100 -0.837 0.000 0.995 210 G HN 0.981 nan 8.290 nan 0.000 0.580 211 V N -1.097 118.797 119.914 -0.033 0.000 3.608 211 V HA 0.550 4.678 4.120 0.015 0.000 0.269 211 V C 2.125 178.251 176.094 0.052 0.000 1.245 211 V CA 1.598 63.967 62.300 0.116 0.000 1.138 211 V CB -0.689 31.225 31.823 0.152 0.000 0.841 211 V HN 2.895 nan 8.190 nan 0.000 0.451 212 G N 1.786 110.589 108.800 0.005 0.000 2.614 212 G HA2 -0.304 3.665 3.960 0.015 0.000 0.303 212 G HA3 -0.304 3.665 3.960 0.015 0.000 0.303 212 G C 0.298 175.211 174.900 0.021 0.000 1.270 212 G CA 1.551 46.657 45.100 0.010 0.000 0.988 212 G HN 1.547 nan 8.290 nan 0.000 0.551 213 T N -3.292 111.277 114.554 0.025 0.000 2.905 213 T HA 0.696 5.055 4.350 0.015 0.000 0.283 213 T C 1.115 175.833 174.700 0.031 0.000 1.031 213 T CA 0.686 62.802 62.100 0.026 0.000 1.002 213 T CB 2.141 71.021 68.868 0.020 0.000 1.200 213 T HN 0.868 nan 8.240 nan 0.000 0.560 214 E N 0.252 120.469 120.200 0.028 0.000 2.077 214 E HA -0.181 4.178 4.350 0.015 0.000 0.193 214 E C 2.015 178.632 176.600 0.028 0.000 0.989 214 E CA 1.789 58.206 56.400 0.028 0.000 0.800 214 E CB -0.230 29.484 29.700 0.023 0.000 0.746 214 E HN 0.729 nan 8.360 nan 0.000 0.452 215 S N -0.411 115.303 115.700 0.024 0.000 2.446 215 S HA 0.031 4.510 4.470 0.015 0.000 0.225 215 S C 0.907 175.524 174.600 0.028 0.000 1.016 215 S CA 0.154 58.368 58.200 0.024 0.000 0.943 215 S CB 0.138 63.350 63.200 0.019 0.000 0.786 215 S HN 0.132 nan 8.310 nan 0.000 0.508 216 N N 3.060 121.778 118.700 0.030 0.000 2.844 216 N HA 0.347 5.096 4.740 0.015 0.000 0.268 216 N C -3.044 172.491 175.510 0.041 0.000 1.574 216 N CA -1.047 52.024 53.050 0.035 0.000 0.838 216 N CB 1.662 40.166 38.487 0.029 0.000 1.177 216 N HN 0.402 nan 8.380 nan 0.000 0.495 217 P HA 0.109 nan 4.420 nan 0.000 0.272 217 P C 0.676 178.010 177.300 0.056 0.000 1.240 217 P CA 0.042 63.173 63.100 0.051 0.000 0.791 217 P CB 1.071 32.801 31.700 0.050 0.000 0.978 218 G N -0.568 108.268 108.800 0.060 0.000 2.535 218 G HA2 0.442 4.411 3.960 0.015 0.000 0.282 218 G HA3 0.442 4.411 3.960 0.015 0.000 0.282 218 G C -0.887 174.047 174.900 0.057 0.000 1.350 218 G CA -0.440 44.689 45.100 0.048 0.000 1.039 218 G HN 0.495 nan 8.290 nan 0.000 0.509 219 V N -0.960 118.992 119.914 0.062 0.000 2.823 219 V HA 0.810 4.939 4.120 0.015 0.000 0.312 219 V C -0.278 175.892 176.094 0.127 0.000 1.072 219 V CA -0.253 62.028 62.300 -0.032 0.000 0.937 219 V CB 1.662 33.396 31.823 -0.149 0.000 1.013 219 V HN 1.302 nan 8.190 nan 0.000 0.430 220 A N 5.054 127.913 122.820 0.065 0.000 2.386 220 A HA 0.919 5.248 4.320 0.015 0.000 0.311 220 A C -1.763 175.935 177.584 0.190 0.000 1.068 220 A CA -0.577 51.626 52.037 0.277 0.000 0.743 220 A CB 1.227 20.388 19.000 0.269 0.000 1.258 220 A HN 0.892 nan 8.150 nan 0.000 0.429 221 W N -0.146 121.357 121.300 0.339 0.000 2.950 221 W HA 0.658 5.328 4.660 0.016 0.000 0.340 221 W C -1.120 175.738 176.519 0.564 0.000 1.139 221 W CA 0.019 57.609 57.345 0.410 0.000 1.188 221 W CB 1.814 31.471 29.460 0.328 0.000 1.426 221 W HN 0.728 nan 8.180 nan 0.000 0.531 222 W N 4.001 125.728 121.300 0.712 0.000 2.900 222 W HA 0.632 5.300 4.660 0.014 0.000 0.336 222 W C -1.558 175.367 176.519 0.676 0.000 1.064 222 W CA -1.527 56.156 57.345 0.564 0.000 1.237 222 W CB 1.029 30.733 29.460 0.407 0.000 1.391 222 W HN 0.312 nan 8.180 nan 0.000 0.468 223 V N 4.239 124.263 119.914 0.182 0.000 3.040 223 V HA 1.088 5.217 4.120 0.015 0.000 0.312 223 V C -0.091 175.519 176.094 -0.807 0.000 1.115 223 V CA -0.101 62.076 62.300 -0.205 0.000 0.998 223 V CB 1.219 33.035 31.823 -0.011 0.000 1.042 223 V HN 1.269 nan 8.190 nan 0.000 0.433 224 G N 1.487 109.461 108.800 -1.377 0.000 2.455 224 G HA2 0.504 4.473 3.960 0.015 0.000 0.223 224 G HA3 0.504 4.473 3.960 0.015 0.000 0.223 224 G C -1.782 172.646 174.900 -0.787 0.000 1.226 224 G CA 0.111 44.629 45.100 -0.971 0.000 0.948 224 G HN 2.259 nan 8.290 nan 0.000 0.478 225 W N -1.182 119.830 121.300 -0.481 0.000 3.146 225 W HA 0.745 5.410 4.660 0.009 0.000 0.319 225 W C -1.688 174.804 176.519 -0.044 0.000 1.258 225 W CA -1.331 55.863 57.345 -0.252 0.000 1.189 225 W CB 1.149 30.368 29.460 -0.402 0.000 1.412 225 W HN 0.612 nan 8.180 nan 0.000 0.567 226 V N 2.290 122.294 119.914 0.149 0.000 2.487 226 V HA 0.364 4.493 4.120 0.015 0.000 0.298 226 V C -0.595 175.523 176.094 0.040 0.000 1.028 226 V CA -0.936 61.372 62.300 0.013 0.000 0.860 226 V CB 1.484 33.322 31.823 0.025 0.000 0.991 226 V HN 0.595 nan 8.190 nan 0.000 0.427 227 E N 3.938 124.130 120.200 -0.012 0.000 2.134 227 E HA 0.510 4.869 4.350 0.015 0.000 0.278 227 E C -0.662 175.943 176.600 0.008 0.000 0.959 227 E CA -0.555 55.870 56.400 0.042 0.000 0.783 227 E CB 2.047 31.840 29.700 0.154 0.000 1.095 227 E HN 0.457 nan 8.360 nan 0.000 0.399 228 K N 3.449 123.917 120.400 0.114 0.000 2.471 228 K HA 0.166 4.495 4.320 0.015 0.000 0.252 228 K C -0.311 176.390 176.600 0.169 0.000 0.938 228 K CA -0.259 56.148 56.287 0.201 0.000 0.796 228 K CB 1.199 33.897 32.500 0.329 0.000 1.161 228 K HN 0.586 nan 8.250 nan 0.000 0.425 229 E N -0.134 120.156 120.200 0.151 0.000 3.439 229 E HA -0.348 4.011 4.350 0.015 0.000 0.385 229 E C 0.161 176.813 176.600 0.086 0.000 1.557 229 E CA 2.780 59.245 56.400 0.109 0.000 1.684 229 E CB -0.699 29.063 29.700 0.103 0.000 1.677 229 E HN 0.789 nan 8.360 nan 0.000 0.455 230 T N -1.249 113.344 114.554 0.066 0.000 3.186 230 T HA 0.371 4.730 4.350 0.015 0.000 0.257 230 T C 0.039 174.745 174.700 0.010 0.000 1.029 230 T CA 0.355 62.481 62.100 0.044 0.000 0.916 230 T CB 0.370 69.260 68.868 0.036 0.000 1.041 230 T HN 0.230 nan 8.240 nan 0.000 0.562 231 E N 0.745 120.944 120.200 -0.002 0.000 2.227 231 E HA 0.619 4.978 4.350 0.015 0.000 0.268 231 E C -1.274 175.189 176.600 -0.229 0.000 0.990 231 E CA -0.988 55.329 56.400 -0.139 0.000 0.856 231 E CB 1.975 31.567 29.700 -0.180 0.000 1.159 231 E HN 0.106 nan 8.360 nan 0.000 0.401 232 V N 4.042 123.673 119.914 -0.473 0.000 2.656 232 V HA 0.529 4.658 4.120 0.015 0.000 0.307 232 V C -1.703 173.854 176.094 -0.896 0.000 1.051 232 V CA -0.506 61.420 62.300 -0.623 0.000 0.893 232 V CB 0.942 32.231 31.823 -0.889 0.000 0.999 232 V HN 0.668 nan 8.190 nan 0.000 0.426 233 Y N 5.845 125.882 120.300 -0.439 0.000 2.341 233 Y HA 0.655 5.213 4.550 0.014 0.000 0.338 233 Y C -0.435 175.263 175.900 -0.335 0.000 0.965 233 Y CA -0.647 57.294 58.100 -0.266 0.000 1.108 233 Y CB 1.758 40.207 38.460 -0.018 0.000 1.180 233 Y HN 0.561 nan 8.280 nan 0.000 0.458 234 F N 4.593 124.625 119.950 0.137 0.000 2.421 234 F HA 0.593 5.129 4.527 0.014 0.000 0.337 234 F C -0.368 175.512 175.800 0.134 0.000 1.105 234 F CA -1.196 56.841 58.000 0.062 0.000 1.049 234 F CB 1.001 39.953 39.000 -0.079 0.000 1.139 234 F HN 0.333 nan 8.300 nan 0.000 0.479 235 F N 0.642 120.707 119.950 0.191 0.000 2.626 235 F HA 0.961 5.496 4.527 0.014 0.000 0.311 235 F C -1.338 174.534 175.800 0.119 0.000 1.088 235 F CA -1.761 56.262 58.000 0.039 0.000 0.949 235 F CB 1.503 40.534 39.000 0.051 0.000 1.322 235 F HN 0.610 nan 8.300 nan 0.000 0.461 236 A N 2.509 125.555 122.820 0.377 0.000 2.488 236 A HA 0.714 5.043 4.320 0.015 0.000 0.295 236 A C -2.426 175.585 177.584 0.711 0.000 1.045 236 A CA -0.473 51.869 52.037 0.510 0.000 0.703 236 A CB 0.995 20.225 19.000 0.383 0.000 1.271 236 A HN 1.043 nan 8.150 nan 0.000 0.400 237 F N 3.180 123.558 119.950 0.713 0.000 2.540 237 F HA 0.716 5.252 4.527 0.015 0.000 0.317 237 F C -0.441 175.562 175.800 0.338 0.000 1.104 237 F CA -0.469 57.904 58.000 0.622 0.000 0.913 237 F CB 1.936 41.316 39.000 0.633 0.000 1.170 237 F HN 0.794 nan 8.300 nan 0.000 0.450 238 N N 5.204 123.512 118.700 -0.654 0.000 2.416 238 N HA 0.733 5.481 4.740 0.015 0.000 0.276 238 N C -1.596 173.338 175.510 -0.959 0.000 1.261 238 N CA -0.906 51.617 53.050 -0.879 0.000 0.790 238 N CB 2.043 39.614 38.487 -1.526 0.000 1.554 238 N HN 0.754 nan 8.380 nan 0.000 0.481 239 M N -1.581 117.656 119.600 -0.605 0.000 2.520 239 M HA 0.572 5.061 4.480 0.015 0.000 0.280 239 M C -1.973 174.173 176.300 -0.256 0.000 1.232 239 M CA -0.869 54.226 55.300 -0.342 0.000 0.892 239 M CB 2.101 34.685 32.600 -0.027 0.000 1.728 239 M HN 0.188 nan 8.290 nan 0.000 0.475 240 D N 2.491 122.793 120.400 -0.164 0.000 2.389 240 D HA 0.553 5.202 4.640 0.015 0.000 0.247 240 D C -1.033 175.272 176.300 0.009 0.000 1.128 240 D CA 0.302 54.254 54.000 -0.080 0.000 0.884 240 D CB 1.865 42.646 40.800 -0.032 0.000 1.194 240 D HN 0.702 nan 8.370 nan 0.000 0.441 241 I N 1.235 121.839 120.570 0.058 0.000 2.571 241 I HA 0.142 4.321 4.170 0.015 0.000 0.289 241 I C -0.922 175.273 176.117 0.131 0.000 1.115 241 I CA -0.575 60.792 61.300 0.112 0.000 1.045 241 I CB 1.704 39.815 38.000 0.186 0.000 1.238 241 I HN 0.171 nan 8.210 nan 0.000 0.424 242 D N 4.571 125.031 120.400 0.099 0.000 2.513 242 D HA 0.212 4.861 4.640 0.015 0.000 0.222 242 D C -0.572 175.783 176.300 0.092 0.000 1.210 242 D CA -0.054 54.002 54.000 0.093 0.000 0.825 242 D CB 0.183 41.019 40.800 0.060 0.000 1.037 242 D HN 0.350 nan 8.370 nan 0.000 0.506 243 N N 0.724 119.482 118.700 0.095 0.000 2.537 243 N HA 0.034 4.783 4.740 0.015 0.000 0.281 243 N C 0.171 175.698 175.510 0.029 0.000 1.097 243 N CA -0.228 52.860 53.050 0.062 0.000 0.964 243 N CB 1.788 40.291 38.487 0.028 0.000 1.588 243 N HN -0.104 nan 8.380 nan 0.000 0.511 244 E N 0.606 120.820 120.200 0.025 0.000 2.333 244 E HA -0.142 4.217 4.350 0.015 0.000 0.198 244 E C 1.209 177.723 176.600 -0.143 0.000 1.007 244 E CA 1.249 57.582 56.400 -0.112 0.000 0.845 244 E CB 0.142 29.801 29.700 -0.068 0.000 0.766 244 E HN 0.705 nan 8.360 nan 0.000 0.507 245 S N 0.934 116.587 115.700 -0.079 0.000 2.469 245 S HA -0.076 4.403 4.470 0.015 0.000 0.238 245 S C 1.665 176.205 174.600 -0.099 0.000 0.998 245 S CA 0.642 58.792 58.200 -0.084 0.000 0.957 245 S CB 0.062 63.230 63.200 -0.054 0.000 0.764 245 S HN 0.024 nan 8.310 nan 0.000 0.514 246 K N 1.074 121.416 120.400 -0.096 0.000 2.426 246 K HA 0.322 4.651 4.320 0.015 0.000 0.193 246 K C 1.756 178.275 176.600 -0.135 0.000 1.028 246 K CA 0.002 56.236 56.287 -0.089 0.000 1.047 246 K CB -0.625 31.851 32.500 -0.039 0.000 0.821 246 K HN 0.406 nan 8.250 nan 0.000 0.513 247 L N 1.689 122.783 121.223 -0.214 0.000 2.021 247 L HA -0.202 4.147 4.340 0.015 0.000 0.215 247 L C -0.683 176.057 176.870 -0.217 0.000 1.074 247 L CA 1.873 56.546 54.840 -0.279 0.000 0.760 247 L CB -1.274 40.548 42.059 -0.394 0.000 0.889 247 L HN 0.095 nan 8.230 nan 0.000 0.433 248 P HA -0.134 nan 4.420 nan 0.000 0.226 248 P C 1.746 178.880 177.300 -0.276 0.000 1.153 248 P CA 1.098 64.053 63.100 -0.242 0.000 0.777 248 P CB -0.024 31.548 31.700 -0.214 0.000 0.794 249 L N 0.335 121.422 121.223 -0.227 0.000 2.265 249 L HA -0.119 4.230 4.340 0.015 0.000 0.215 249 L C 2.863 179.499 176.870 -0.390 0.000 1.117 249 L CA 1.197 55.877 54.840 -0.266 0.000 0.782 249 L CB -0.877 41.092 42.059 -0.151 0.000 0.914 249 L HN 0.052 nan 8.230 nan 0.000 0.441 250 R N 0.542 120.883 120.500 -0.264 0.000 2.189 250 R HA -0.123 4.226 4.340 0.015 0.000 0.223 250 R C 1.668 177.663 176.300 -0.509 0.000 1.092 250 R CA 1.065 57.025 56.100 -0.234 0.000 0.989 250 R CB -0.183 30.188 30.300 0.119 0.000 0.876 250 R HN 0.363 nan 8.270 nan 0.000 0.457 251 K N 0.749 120.784 120.400 -0.608 0.000 2.287 251 K HA 0.071 4.400 4.320 0.015 0.000 0.199 251 K C 2.202 178.389 176.600 -0.688 0.000 1.061 251 K CA 0.942 56.704 56.287 -0.875 0.000 0.976 251 K CB 0.378 32.159 32.500 -1.199 0.000 0.898 251 K HN 0.252 nan 8.250 nan 0.000 0.492 252 S N 1.458 116.825 115.700 -0.555 0.000 2.406 252 S HA -0.036 4.443 4.470 0.015 0.000 0.228 252 S C 2.088 176.383 174.600 -0.509 0.000 1.020 252 S CA 0.569 58.498 58.200 -0.452 0.000 0.965 252 S CB -0.449 62.546 63.200 -0.342 0.000 0.798 252 S HN 0.123 nan 8.310 nan 0.000 0.488 253 I N 2.393 122.568 120.570 -0.660 0.000 2.202 253 I HA -0.032 4.147 4.170 0.015 0.000 0.242 253 I C -0.813 174.784 176.117 -0.867 0.000 1.091 253 I CA 0.814 61.662 61.300 -0.754 0.000 1.368 253 I CB -1.064 36.395 38.000 -0.902 0.000 1.058 253 I HN 0.240 nan 8.210 nan 0.000 0.410 254 P HA -0.065 nan 4.420 nan 0.000 0.221 254 P C 1.576 178.417 177.300 -0.767 0.000 1.150 254 P CA 1.356 63.718 63.100 -1.229 0.000 0.800 254 P CB -0.168 30.967 31.700 -0.941 0.000 0.787 255 T N 0.009 114.273 114.554 -0.482 0.000 2.746 255 T HA -0.113 4.246 4.350 0.015 0.000 0.267 255 T C 1.692 176.199 174.700 -0.321 0.000 1.039 255 T CA 1.407 63.319 62.100 -0.313 0.000 1.142 255 T CB -0.437 68.276 68.868 -0.258 0.000 0.866 255 T HN 0.218 nan 8.240 nan 0.000 0.444 256 K N 0.437 120.620 120.400 -0.361 0.000 2.148 256 K HA 0.103 4.432 4.320 0.015 0.000 0.204 256 K C 2.132 178.546 176.600 -0.309 0.000 1.050 256 K CA 0.840 56.952 56.287 -0.291 0.000 0.942 256 K CB -0.211 32.128 32.500 -0.268 0.000 0.724 256 K HN 0.328 nan 8.250 nan 0.000 0.446 257 I N 0.735 121.028 120.570 -0.462 0.000 2.202 257 I HA -0.287 3.891 4.170 0.015 0.000 0.242 257 I C 2.333 178.224 176.117 -0.377 0.000 1.091 257 I CA 1.326 62.308 61.300 -0.530 0.000 1.368 257 I CB -0.173 37.291 38.000 -0.894 0.000 1.058 257 I HN 0.175 nan 8.210 nan 0.000 0.410 258 M N -0.139 119.255 119.600 -0.343 0.000 2.213 258 M HA -0.199 4.290 4.480 0.015 0.000 0.263 258 M C 2.065 178.268 176.300 -0.162 0.000 1.062 258 M CA 1.689 56.863 55.300 -0.210 0.000 1.105 258 M CB -0.402 32.080 32.600 -0.196 0.000 1.385 258 M HN 0.222 nan 8.290 nan 0.000 0.417 259 E N 0.031 120.131 120.200 -0.167 0.000 2.107 259 E HA -0.138 4.221 4.350 0.015 0.000 0.191 259 E C 2.054 178.600 176.600 -0.090 0.000 0.982 259 E CA 1.566 57.892 56.400 -0.123 0.000 0.809 259 E CB -0.071 29.552 29.700 -0.128 0.000 0.756 259 E HN 0.503 nan 8.360 nan 0.000 0.459 260 S N 0.901 116.547 115.700 -0.091 0.000 2.469 260 S HA -0.114 4.365 4.470 0.015 0.000 0.238 260 S C 1.533 176.146 174.600 0.021 0.000 0.998 260 S CA 0.800 58.984 58.200 -0.026 0.000 0.957 260 S CB 0.002 63.200 63.200 -0.003 0.000 0.764 260 S HN 0.111 nan 8.310 nan 0.000 0.514 261 E N 0.619 120.818 120.200 -0.002 0.000 2.479 261 E HA 0.216 4.575 4.350 0.015 0.000 0.193 261 E C 1.397 177.992 176.600 -0.009 0.000 1.049 261 E CA 0.509 56.934 56.400 0.042 0.000 0.870 261 E CB 0.011 29.741 29.700 0.051 0.000 0.944 261 E HN 0.709 nan 8.360 nan 0.000 0.492 262 G N 1.644 110.423 108.800 -0.036 0.000 2.162 262 G HA2 -0.314 3.655 3.960 0.015 0.000 0.260 262 G HA3 -0.314 3.655 3.960 0.015 0.000 0.260 262 G C 1.036 175.895 174.900 -0.068 0.000 0.976 262 G CA 0.603 45.680 45.100 -0.039 0.000 0.655 262 G HN 0.371 nan 8.290 nan 0.000 0.533 263 I N -0.139 120.351 120.570 -0.134 0.000 2.500 263 I HA 0.256 4.435 4.170 0.015 0.000 0.252 263 I C 1.418 177.546 176.117 0.019 0.000 1.142 263 I CA 0.842 62.037 61.300 -0.174 0.000 1.451 263 I CB 0.019 37.750 38.000 -0.448 0.000 1.093 263 I HN 0.204 nan 8.210 nan 0.000 0.430 264 I N -0.265 120.278 120.570 -0.045 0.000 2.693 264 I HA 0.353 4.532 4.170 0.015 0.000 0.303 264 I C 0.807 176.824 176.117 -0.168 0.000 1.025 264 I CA -0.794 60.447 61.300 -0.097 0.000 1.086 264 I CB 1.692 39.668 38.000 -0.041 0.000 1.268 264 I HN -0.048 nan 8.210 nan 0.000 0.440 265 G N 0.000 108.648 108.800 -0.253 0.000 5.446 265 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 265 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 265 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925