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 3fnu_1_C DATA FIRST_RESID 0 DATA SEQUENCE EFDNVELKDL ANVLSFGEAK LGDNGQKFNF LFHTASSNVW VPSIKcTSES DATA SEQUENCE cESKNHYDSS KSKTYEKDDT PVKLTSKAGT ISGIFSKDLV TIGKLSVXPY DATA SEQUENCE KFIEMTEIVE PFYSESDVDG VFGLGWKDLS IGSIDPYIVE LKTQNKIEQA DATA SEQUENCE VYSIYLPPEN KNKGYLTIGG IEERFFDGPL NYEKLNHDLM WQVDLDXVHF DATA SEQUENCE XGXNXVSSKK ANVILDSATS VITVPTEFFN QFVESASVFK VPFSLYVTTc DATA SEQUENCE GNXTKLPTLE YRSPNKVYTL EPKQYLEPES ALcMLNIVPI DLEXXXKNTF DATA SEQUENCE VLGDPFMRKY FTVYDYDNHT VGFALAKN 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.232 176.600 -0.613 0.000 1.382 0 E CA 0.000 56.058 56.400 -0.570 0.000 0.976 0 E CB 0.000 29.507 29.700 -0.321 0.000 0.812 1 F N 0.755 120.710 119.950 0.008 0.000 2.509 1 F HA 0.473 4.996 4.527 -0.006 0.000 0.334 1 F C -0.065 175.757 175.800 0.036 0.000 1.060 1 F CA -0.843 57.179 58.000 0.036 0.000 0.997 1 F CB 0.819 39.861 39.000 0.070 0.000 1.271 1 F HN 0.248 nan 8.300 nan 0.000 0.488 2 D N 1.087 121.634 120.400 0.245 0.000 2.348 2 D HA 0.192 4.828 4.640 -0.006 0.000 0.253 2 D C -0.660 175.728 176.300 0.147 0.000 1.161 2 D CA 0.076 54.165 54.000 0.148 0.000 0.876 2 D CB 0.243 41.112 40.800 0.116 0.000 1.160 2 D HN 0.278 nan 8.370 nan 0.000 0.459 3 N N 1.330 120.105 118.700 0.126 0.000 2.372 3 N HA 0.354 5.090 4.740 -0.006 0.000 0.291 3 N C -1.201 174.403 175.510 0.158 0.000 1.024 3 N CA -0.593 52.553 53.050 0.160 0.000 0.873 3 N CB 2.375 40.943 38.487 0.135 0.000 1.206 3 N HN 0.157 nan 8.380 nan 0.000 0.486 4 V N 1.855 121.834 119.914 0.108 0.000 2.384 4 V HA 0.246 4.362 4.120 -0.006 0.000 0.287 4 V C 0.054 176.191 176.094 0.072 0.000 1.020 4 V CA -0.667 61.659 62.300 0.044 0.000 0.850 4 V CB 0.832 32.570 31.823 -0.142 0.000 0.987 4 V HN 0.534 nan 8.190 nan 0.000 0.436 5 E N 6.351 126.602 120.200 0.085 0.000 2.376 5 E HA 0.244 4.590 4.350 -0.006 0.000 0.266 5 E C -0.846 175.702 176.600 -0.088 0.000 1.009 5 E CA -0.056 56.284 56.400 -0.100 0.000 0.902 5 E CB 1.078 30.747 29.700 -0.052 0.000 0.972 5 E HN 0.604 nan 8.360 nan 0.000 0.439 6 L N 3.455 124.582 121.223 -0.160 0.000 2.272 6 L HA 0.320 4.657 4.340 -0.006 0.000 0.289 6 L C 0.170 177.047 176.870 0.011 0.000 1.032 6 L CA -0.725 54.096 54.840 -0.031 0.000 0.810 6 L CB 0.922 42.955 42.059 -0.043 0.000 1.205 6 L HN 0.292 nan 8.230 nan 0.000 0.422 7 K N 1.684 122.152 120.400 0.114 0.000 2.098 7 K HA 0.228 4.544 4.320 -0.006 0.000 0.257 7 K C -0.789 175.922 176.600 0.185 0.000 0.999 7 K CA -0.358 55.995 56.287 0.110 0.000 0.924 7 K CB 1.031 33.592 32.500 0.100 0.000 1.028 7 K HN 0.425 nan 8.250 nan 0.000 0.466 8 D N 2.298 122.762 120.400 0.108 0.000 2.193 8 D HA 0.224 4.860 4.640 -0.006 0.000 0.244 8 D C -0.159 176.157 176.300 0.026 0.000 1.064 8 D CA -0.419 53.654 54.000 0.122 0.000 0.845 8 D CB 0.683 41.523 40.800 0.066 0.000 1.148 8 D HN 0.178 nan 8.370 nan 0.000 0.464 9 L N 2.353 123.578 121.223 0.004 0.000 3.361 9 L HA 0.467 4.803 4.340 -0.006 0.000 0.187 9 L C 0.967 177.810 176.870 -0.045 0.000 1.335 9 L CA -0.010 54.718 54.840 -0.188 0.000 1.736 9 L CB -1.285 40.345 42.059 -0.714 0.000 1.878 9 L HN 0.560 nan 8.230 nan 0.000 0.899 10 A N 0.983 123.809 122.820 0.010 0.000 3.117 10 A HA 0.149 4.465 4.320 -0.006 0.000 0.255 10 A C 0.731 178.353 177.584 0.062 0.000 1.583 10 A CA 0.037 52.097 52.037 0.039 0.000 1.234 10 A CB -1.325 17.700 19.000 0.042 0.000 1.076 10 A HN 0.675 nan 8.150 nan 0.000 0.653 11 N N -1.183 117.557 118.700 0.066 0.000 2.713 11 N HA -0.167 4.569 4.740 -0.006 0.000 0.251 11 N C -0.058 175.512 175.510 0.099 0.000 1.117 11 N CA 1.271 54.365 53.050 0.073 0.000 0.770 11 N CB -0.791 37.731 38.487 0.057 0.000 1.137 11 N HN 0.713 nan 8.380 nan 0.000 0.566 12 V N 1.068 121.077 119.914 0.159 0.000 2.384 12 V HA 0.515 4.631 4.120 -0.006 0.000 0.287 12 V C 0.119 176.373 176.094 0.268 0.000 1.020 12 V CA -0.605 61.803 62.300 0.180 0.000 0.850 12 V CB 1.676 33.593 31.823 0.157 0.000 0.987 12 V HN 0.161 nan 8.190 nan 0.000 0.436 13 L N 6.909 128.222 121.223 0.150 0.000 2.589 13 L HA 0.532 4.868 4.340 -0.006 0.000 0.244 13 L C 0.347 177.264 176.870 0.077 0.000 1.159 13 L CA 0.290 55.218 54.840 0.146 0.000 1.074 13 L CB 0.881 42.980 42.059 0.068 0.000 1.391 13 L HN 0.947 nan 8.230 nan 0.000 0.423 14 S N -0.183 115.533 115.700 0.027 0.000 2.701 14 S HA 0.364 4.830 4.470 -0.006 0.000 0.228 14 S C -0.655 173.870 174.600 -0.126 0.000 0.948 14 S CA -0.551 57.615 58.200 -0.057 0.000 1.129 14 S CB -0.496 62.665 63.200 -0.065 0.000 1.352 14 S HN 0.171 nan 8.310 nan 0.000 0.446 15 F N 1.491 121.559 119.950 0.197 0.000 2.427 15 F HA 0.849 5.373 4.527 -0.006 0.000 0.346 15 F C 0.963 176.913 175.800 0.249 0.000 1.120 15 F CA -0.268 57.872 58.000 0.233 0.000 1.033 15 F CB 1.881 40.966 39.000 0.141 0.000 1.126 15 F HN 0.471 nan 8.300 nan 0.000 0.462 16 G N 1.717 110.848 108.800 0.552 0.000 2.708 16 G HA2 0.441 4.397 3.960 -0.006 0.000 0.289 16 G HA3 0.441 4.397 3.960 -0.006 0.000 0.289 16 G C -1.987 173.195 174.900 0.470 0.000 1.416 16 G CA -0.742 44.637 45.100 0.465 0.000 0.829 16 G HN 0.495 nan 8.290 nan 0.000 0.480 17 E N -0.717 119.681 120.200 0.330 0.000 2.313 17 E HA 0.626 4.972 4.350 -0.006 0.000 0.272 17 E C -0.249 176.565 176.600 0.357 0.000 1.038 17 E CA -0.443 56.132 56.400 0.292 0.000 0.863 17 E CB 1.453 31.255 29.700 0.171 0.000 1.060 17 E HN 0.786 nan 8.360 nan 0.000 0.402 18 A N 3.446 126.519 122.820 0.421 0.000 2.604 18 A HA 0.511 4.828 4.320 -0.006 0.000 0.295 18 A C -1.423 176.411 177.584 0.418 0.000 1.067 18 A CA -0.822 51.425 52.037 0.348 0.000 0.683 18 A CB 1.525 20.642 19.000 0.195 0.000 1.281 18 A HN 0.552 nan 8.150 nan 0.000 0.407 19 K N 0.665 121.242 120.400 0.294 0.000 2.203 19 K HA 0.754 5.071 4.320 -0.006 0.000 0.251 19 K C -1.367 175.400 176.600 0.277 0.000 0.944 19 K CA -0.435 56.032 56.287 0.300 0.000 0.829 19 K CB 2.065 34.683 32.500 0.198 0.000 1.125 19 K HN 0.561 nan 8.250 nan 0.000 0.430 20 L N 1.574 122.998 121.223 0.335 0.000 2.365 20 L HA 0.588 4.924 4.340 -0.006 0.000 0.273 20 L C 0.323 177.379 176.870 0.310 0.000 1.000 20 L CA -0.365 54.601 54.840 0.209 0.000 0.819 20 L CB 1.830 43.873 42.059 -0.027 0.000 1.284 20 L HN 0.955 nan 8.230 nan 0.000 0.418 21 G N 2.173 111.150 108.800 0.295 0.000 2.710 21 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.668 21 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.668 21 G C 0.070 175.110 174.900 0.233 0.000 1.320 21 G CA -0.030 45.267 45.100 0.328 0.000 0.860 21 G HN 0.863 nan 8.290 nan 0.000 0.538 22 D N -1.038 119.485 120.400 0.204 0.000 2.355 22 D HA -0.035 4.601 4.640 -0.006 0.000 0.218 22 D C 1.372 177.749 176.300 0.128 0.000 1.004 22 D CA 1.072 55.163 54.000 0.152 0.000 0.880 22 D CB -0.522 40.357 40.800 0.133 0.000 0.911 22 D HN 0.789 nan 8.370 nan 0.000 0.528 23 N N -0.896 117.888 118.700 0.140 0.000 2.236 23 N HA 0.163 4.899 4.740 -0.006 0.000 0.196 23 N C 1.065 176.638 175.510 0.106 0.000 1.114 23 N CA 0.031 53.147 53.050 0.109 0.000 0.859 23 N CB 0.344 38.889 38.487 0.096 0.000 0.982 23 N HN 0.065 nan 8.380 nan 0.000 0.493 24 G N 1.267 110.148 108.800 0.135 0.000 2.359 24 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.298 24 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.298 24 G C -0.671 174.290 174.900 0.101 0.000 1.030 24 G CA -0.158 45.017 45.100 0.126 0.000 1.149 24 G HN 0.537 nan 8.290 nan 0.000 0.512 25 Q N 0.131 120.016 119.800 0.143 0.000 2.286 25 Q HA 0.274 4.610 4.340 -0.006 0.000 0.267 25 Q C 0.698 176.636 176.000 -0.103 0.000 1.028 25 Q CA 0.233 56.048 55.803 0.021 0.000 0.901 25 Q CB 0.931 29.756 28.738 0.145 0.000 1.183 25 Q HN 0.479 nan 8.270 nan 0.000 0.392 26 K N 2.610 122.845 120.400 -0.274 0.000 2.298 26 K HA 0.355 4.671 4.320 -0.006 0.000 0.280 26 K C -0.825 175.415 176.600 -0.601 0.000 1.032 26 K CA 0.178 56.325 56.287 -0.234 0.000 0.958 26 K CB 0.646 33.061 32.500 -0.141 0.000 0.978 26 K HN 0.373 nan 8.250 nan 0.000 0.472 27 F N 1.014 120.940 119.950 -0.040 0.000 2.581 27 F HA 0.240 4.764 4.527 -0.005 0.000 0.311 27 F C -0.020 175.617 175.800 -0.271 0.000 1.113 27 F CA -1.215 56.632 58.000 -0.255 0.000 0.935 27 F CB 1.700 40.400 39.000 -0.501 0.000 1.232 27 F HN 0.354 nan 8.300 nan 0.000 0.445 28 N N 2.962 121.580 118.700 -0.136 0.000 2.414 28 N HA 0.383 5.120 4.740 -0.006 0.000 0.256 28 N C -1.221 174.192 175.510 -0.162 0.000 1.029 28 N CA -0.084 52.933 53.050 -0.054 0.000 0.948 28 N CB 0.623 39.091 38.487 -0.032 0.000 1.102 28 N HN 0.356 nan 8.380 nan 0.000 0.496 29 F N 0.775 120.779 119.950 0.091 0.000 2.507 29 F HA 0.403 4.926 4.527 -0.006 0.000 0.327 29 F C 0.279 176.059 175.800 -0.033 0.000 1.068 29 F CA -1.252 56.706 58.000 -0.069 0.000 0.965 29 F CB 1.415 40.139 39.000 -0.461 0.000 1.192 29 F HN 0.167 nan 8.300 nan 0.000 0.476 30 L N 3.656 124.969 121.223 0.149 0.000 2.259 30 L HA 0.451 4.787 4.340 -0.006 0.000 0.288 30 L C -1.186 175.632 176.870 -0.088 0.000 1.051 30 L CA -0.231 54.530 54.840 -0.130 0.000 0.824 30 L CB -0.552 41.425 42.059 -0.137 0.000 1.206 30 L HN 0.303 nan 8.230 nan 0.000 0.429 31 F N 4.952 124.888 119.950 -0.022 0.000 2.502 31 F HA 0.237 4.760 4.527 -0.006 0.000 0.371 31 F C 0.676 176.513 175.800 0.062 0.000 1.083 31 F CA 0.227 58.234 58.000 0.012 0.000 1.174 31 F CB 0.031 38.960 39.000 -0.118 0.000 1.096 31 F HN 0.501 nan 8.300 nan 0.000 0.545 32 H N 2.342 121.498 119.070 0.143 0.000 2.589 32 H HA 0.165 4.718 4.556 -0.006 0.000 0.335 32 H C 0.591 176.003 175.328 0.140 0.000 1.019 32 H CA -0.388 55.723 56.048 0.106 0.000 1.213 32 H CB 1.596 31.424 29.762 0.109 0.000 1.472 32 H HN 0.765 nan 8.280 nan 0.000 0.508 33 T N 0.814 115.365 114.554 -0.005 0.000 3.113 33 T HA 0.105 4.451 4.350 -0.006 0.000 0.256 33 T C 1.261 175.993 174.700 0.054 0.000 1.131 33 T CA 0.440 62.566 62.100 0.043 0.000 1.074 33 T CB 0.253 69.077 68.868 -0.074 0.000 0.944 33 T HN 0.440 nan 8.240 nan 0.000 0.516 34 A N 1.200 123.755 122.820 -0.442 0.000 2.630 34 A HA 0.678 4.994 4.320 -0.006 0.000 0.290 34 A C 0.681 178.073 177.584 -0.319 0.000 1.267 34 A CA -0.334 51.479 52.037 -0.373 0.000 0.950 34 A CB -0.035 18.766 19.000 -0.332 0.000 1.144 34 A HN 0.603 nan 8.150 nan 0.000 0.527 35 S N -1.967 113.663 115.700 -0.117 0.000 2.565 35 S HA 0.571 5.037 4.470 -0.006 0.000 0.269 35 S C -0.346 174.397 174.600 0.238 0.000 1.153 35 S CA -0.192 58.125 58.200 0.195 0.000 0.835 35 S CB 1.409 64.883 63.200 0.455 0.000 1.122 35 S HN 0.213 nan 8.310 nan 0.000 0.462 36 S N 1.100 116.948 115.700 0.246 0.000 2.751 36 S HA 0.428 4.894 4.470 -0.006 0.000 0.247 36 S C -0.639 174.059 174.600 0.163 0.000 1.103 36 S CA -0.602 57.722 58.200 0.208 0.000 1.090 36 S CB -0.765 62.550 63.200 0.191 0.000 0.928 36 S HN 0.714 nan 8.310 nan 0.000 0.502 37 N N 0.529 119.342 118.700 0.188 0.000 2.235 37 N HA 0.480 5.216 4.740 -0.006 0.000 0.293 37 N C -1.384 174.073 175.510 -0.089 0.000 1.083 37 N CA -0.590 52.443 53.050 -0.028 0.000 0.801 37 N CB 2.390 40.722 38.487 -0.258 0.000 1.559 37 N HN 0.099 nan 8.380 nan 0.000 0.472 38 V N 2.064 121.792 119.914 -0.309 0.000 2.432 38 V HA 0.614 4.731 4.120 -0.006 0.000 0.275 38 V C -1.432 174.502 176.094 -0.267 0.000 1.043 38 V CA -0.177 61.906 62.300 -0.360 0.000 0.925 38 V CB -0.009 31.313 31.823 -0.835 0.000 0.985 38 V HN 0.629 nan 8.190 nan 0.000 0.466 39 W N 3.802 125.082 121.300 -0.033 0.000 2.761 39 W HA 0.811 5.467 4.660 -0.006 0.000 0.340 39 W C -0.576 175.942 176.519 -0.002 0.000 1.072 39 W CA -0.778 56.567 57.345 -0.001 0.000 1.215 39 W CB 1.953 31.411 29.460 -0.005 0.000 1.420 39 W HN 0.475 nan 8.180 nan 0.000 0.519 40 V N 2.710 122.714 119.914 0.149 0.000 2.969 40 V HA 0.418 4.535 4.120 -0.006 0.000 0.304 40 V C -2.461 173.677 176.094 0.073 0.000 1.192 40 V CA -2.405 59.844 62.300 -0.085 0.000 0.962 40 V CB 2.982 34.486 31.823 -0.531 0.000 1.045 40 V HN 0.248 nan 8.190 nan 0.000 0.428 41 P HA 0.193 nan 4.420 nan 0.000 0.276 41 P C -0.358 177.140 177.300 0.330 0.000 1.253 41 P CA 0.366 63.606 63.100 0.234 0.000 0.766 41 P CB 0.820 32.666 31.700 0.244 0.000 0.845 42 S N 2.925 118.792 115.700 0.279 0.000 2.593 42 S HA 0.099 4.565 4.470 -0.006 0.000 0.269 42 S C 1.330 176.047 174.600 0.195 0.000 1.334 42 S CA -0.403 57.953 58.200 0.260 0.000 1.015 42 S CB -0.005 63.297 63.200 0.171 0.000 0.912 42 S HN 0.367 nan 8.310 nan 0.000 0.541 43 I N 2.586 123.206 120.570 0.084 0.000 2.830 43 I HA 0.091 4.258 4.170 -0.006 0.000 0.263 43 I C 1.593 177.632 176.117 -0.131 0.000 1.230 43 I CA 1.435 62.675 61.300 -0.100 0.000 1.480 43 I CB -0.157 37.789 38.000 -0.089 0.000 1.095 43 I HN 0.593 nan 8.210 nan 0.000 0.455 44 K N -0.287 120.086 120.400 -0.045 0.000 2.487 44 K HA 0.079 4.395 4.320 -0.006 0.000 0.192 44 K C 0.659 177.246 176.600 -0.021 0.000 1.027 44 K CA 0.080 56.346 56.287 -0.035 0.000 1.054 44 K CB -0.627 31.868 32.500 -0.008 0.000 0.824 44 K HN 0.333 nan 8.250 nan 0.000 0.510 45 c N 2.431 121.026 118.600 -0.008 0.000 2.657 45 c HA 0.079 4.645 4.570 -0.006 0.000 0.404 45 c C 1.533 175.622 174.090 -0.002 0.000 1.369 45 c CA -0.023 56.322 56.329 0.026 0.000 1.665 45 c CB -0.921 41.652 42.510 0.105 0.000 2.453 45 c HN 0.650 nan 8.230 nan 0.000 0.599 46 T N 2.041 116.598 114.554 0.005 0.000 3.092 46 T HA 0.185 4.531 4.350 -0.006 0.000 0.258 46 T C 0.562 175.270 174.700 0.014 0.000 1.031 46 T CA -0.160 61.939 62.100 -0.000 0.000 0.925 46 T CB -0.095 68.768 68.868 -0.007 0.000 1.036 46 T HN 0.572 nan 8.240 nan 0.000 0.544 47 S N 1.684 117.400 115.700 0.027 0.000 2.584 47 S HA 0.223 4.689 4.470 -0.006 0.000 0.273 47 S C 1.184 175.810 174.600 0.043 0.000 1.311 47 S CA -0.622 57.594 58.200 0.027 0.000 1.034 47 S CB 1.606 64.818 63.200 0.020 0.000 0.939 47 S HN 0.519 nan 8.310 nan 0.000 0.513 48 E N 1.664 121.883 120.200 0.033 0.000 2.204 48 E HA -0.106 4.241 4.350 -0.006 0.000 0.194 48 E C 1.405 178.038 176.600 0.054 0.000 0.989 48 E CA 0.795 57.217 56.400 0.036 0.000 0.824 48 E CB 0.052 29.766 29.700 0.023 0.000 0.756 48 E HN 0.565 nan 8.360 nan 0.000 0.477 49 S N -0.449 115.292 115.700 0.069 0.000 2.428 49 S HA -0.107 4.359 4.470 -0.006 0.000 0.230 49 S C 1.805 176.513 174.600 0.180 0.000 1.014 49 S CA 0.566 58.839 58.200 0.122 0.000 0.957 49 S CB -0.026 63.247 63.200 0.123 0.000 0.784 49 S HN 0.443 nan 8.310 nan 0.000 0.499 50 c N 1.464 120.163 118.600 0.166 0.000 2.456 50 c HA 0.078 4.645 4.570 -0.006 0.000 0.279 50 c C 2.424 176.619 174.090 0.174 0.000 1.427 50 c CA -0.129 56.325 56.329 0.208 0.000 1.778 50 c CB -1.168 41.500 42.510 0.263 0.000 1.842 50 c HN 0.622 nan 8.230 nan 0.000 0.531 51 E N 1.502 121.774 120.200 0.121 0.000 2.068 51 E HA -0.220 4.126 4.350 -0.006 0.000 0.207 51 E C 1.598 178.240 176.600 0.069 0.000 1.032 51 E CA 1.983 58.446 56.400 0.104 0.000 0.839 51 E CB 0.035 29.766 29.700 0.051 0.000 0.758 51 E HN 0.727 nan 8.360 nan 0.000 0.457 52 S N -0.167 115.525 115.700 -0.013 0.000 2.526 52 S HA 0.239 4.706 4.470 -0.006 0.000 0.247 52 S C -0.179 174.332 174.600 -0.149 0.000 1.076 52 S CA -0.622 57.538 58.200 -0.066 0.000 1.105 52 S CB 0.350 63.508 63.200 -0.069 0.000 0.793 52 S HN -0.040 nan 8.310 nan 0.000 0.458 53 K N 1.552 121.824 120.400 -0.214 0.000 2.258 53 K HA 0.430 4.746 4.320 -0.006 0.000 0.236 53 K C -0.495 175.815 176.600 -0.484 0.000 1.008 53 K CA -0.802 55.305 56.287 -0.300 0.000 0.869 53 K CB 0.529 32.898 32.500 -0.220 0.000 1.171 53 K HN 0.163 nan 8.250 nan 0.000 0.447 54 N N 1.651 120.148 118.700 -0.339 0.000 2.497 54 N HA 0.103 4.839 4.740 -0.006 0.000 0.271 54 N C -0.523 174.899 175.510 -0.147 0.000 1.142 54 N CA 0.097 52.943 53.050 -0.339 0.000 0.965 54 N CB 0.392 38.601 38.487 -0.464 0.000 1.077 54 N HN 0.360 nan 8.380 nan 0.000 0.462 55 H N 0.290 119.439 119.070 0.132 0.000 2.499 55 H HA 0.222 4.775 4.556 -0.006 0.000 0.340 55 H C -0.854 174.737 175.328 0.438 0.000 1.148 55 H CA -0.678 55.531 56.048 0.269 0.000 1.215 55 H CB 1.326 31.161 29.762 0.121 0.000 1.529 55 H HN 0.473 nan 8.280 nan 0.000 0.510 56 Y N 1.865 122.449 120.300 0.474 0.000 2.342 56 Y HA 0.202 4.748 4.550 -0.006 0.000 0.338 56 Y C -0.913 175.110 175.900 0.205 0.000 0.965 56 Y CA -1.142 57.191 58.100 0.388 0.000 1.159 56 Y CB 0.769 39.388 38.460 0.266 0.000 1.157 56 Y HN 0.604 nan 8.280 nan 0.000 0.486 57 D N 3.513 123.656 120.400 -0.429 0.000 2.412 57 D HA 0.139 4.776 4.640 -0.006 0.000 0.224 57 D C 0.693 176.517 176.300 -0.794 0.000 1.093 57 D CA -0.031 53.688 54.000 -0.469 0.000 0.850 57 D CB 1.152 41.830 40.800 -0.204 0.000 1.046 57 D HN 0.635 nan 8.370 nan 0.000 0.507 58 S N 1.346 116.505 115.700 -0.902 0.000 2.500 58 S HA -0.176 4.290 4.470 -0.006 0.000 0.239 58 S C 1.707 175.916 174.600 -0.653 0.000 0.989 58 S CA 0.932 58.544 58.200 -0.980 0.000 0.951 58 S CB -0.262 62.211 63.200 -1.211 0.000 0.759 58 S HN 0.399 nan 8.310 nan 0.000 0.523 59 S N 1.507 116.976 115.700 -0.386 0.000 2.478 59 S HA 0.179 4.646 4.470 -0.006 0.000 0.222 59 S C 1.260 175.801 174.600 -0.098 0.000 1.008 59 S CA -0.232 57.853 58.200 -0.191 0.000 0.928 59 S CB -0.318 62.800 63.200 -0.137 0.000 0.781 59 S HN 0.494 nan 8.310 nan 0.000 0.518 60 K N 1.605 121.940 120.400 -0.108 0.000 2.500 60 K HA 0.299 4.615 4.320 -0.006 0.000 0.206 60 K C -0.134 176.482 176.600 0.025 0.000 1.034 60 K CA -0.040 56.227 56.287 -0.032 0.000 1.179 60 K CB 0.432 32.912 32.500 -0.032 0.000 0.884 60 K HN 0.269 nan 8.250 nan 0.000 0.493 61 S N 0.533 116.265 115.700 0.052 0.000 2.647 61 S HA 0.272 4.739 4.470 -0.006 0.000 0.300 61 S C 0.326 175.032 174.600 0.176 0.000 1.129 61 S CA -0.662 57.627 58.200 0.149 0.000 1.029 61 S CB 1.249 64.602 63.200 0.256 0.000 1.007 61 S HN 0.005 nan 8.310 nan 0.000 0.484 62 K N 1.795 122.283 120.400 0.147 0.000 2.283 62 K HA 0.012 4.328 4.320 -0.006 0.000 0.202 62 K C 1.598 178.290 176.600 0.153 0.000 1.048 62 K CA 1.601 57.968 56.287 0.133 0.000 0.948 62 K CB -0.052 32.506 32.500 0.097 0.000 0.742 62 K HN 0.734 nan 8.250 nan 0.000 0.458 63 T N -2.034 112.630 114.554 0.183 0.000 3.223 63 T HA 0.094 4.440 4.350 -0.006 0.000 0.259 63 T C -0.007 174.828 174.700 0.224 0.000 1.015 63 T CA -0.633 61.569 62.100 0.171 0.000 0.908 63 T CB -0.556 68.405 68.868 0.155 0.000 1.054 63 T HN 0.071 nan 8.240 nan 0.000 0.567 64 Y N 2.380 122.769 120.300 0.148 0.000 2.359 64 Y HA 0.435 4.982 4.550 -0.005 0.000 0.330 64 Y C -0.121 175.837 175.900 0.096 0.000 1.143 64 Y CA -0.942 57.257 58.100 0.165 0.000 1.318 64 Y CB 0.594 39.162 38.460 0.181 0.000 1.234 64 Y HN 0.213 nan 8.280 nan 0.000 0.522 65 E N 5.864 125.647 120.200 -0.695 0.000 2.224 65 E HA 0.181 4.527 4.350 -0.006 0.000 0.265 65 E C -1.232 174.815 176.600 -0.920 0.000 0.878 65 E CA -1.182 54.820 56.400 -0.663 0.000 0.759 65 E CB 1.807 31.333 29.700 -0.290 0.000 1.164 65 E HN 0.581 nan 8.360 nan 0.000 0.414 66 K N 2.606 122.589 120.400 -0.694 0.000 2.382 66 K HA -0.037 4.279 4.320 -0.006 0.000 0.275 66 K C -0.209 176.267 176.600 -0.208 0.000 1.009 66 K CA 0.508 56.582 56.287 -0.355 0.000 0.970 66 K CB 0.681 33.111 32.500 -0.116 0.000 0.934 66 K HN 0.513 nan 8.250 nan 0.000 0.479 67 D N 1.628 121.962 120.400 -0.110 0.000 2.971 67 D HA -0.002 4.635 4.640 -0.006 0.000 0.221 67 D C -0.406 175.886 176.300 -0.014 0.000 1.406 67 D CA 0.405 54.355 54.000 -0.084 0.000 1.328 67 D CB 0.331 41.066 40.800 -0.108 0.000 1.369 67 D HN 0.730 nan 8.370 nan 0.000 0.364 68 D N 0.219 120.643 120.400 0.040 0.000 3.077 68 D HA -0.119 4.517 4.640 -0.006 0.000 0.212 68 D C -0.610 175.732 176.300 0.070 0.000 1.125 68 D CA 0.954 54.989 54.000 0.059 0.000 0.970 68 D CB -1.926 38.901 40.800 0.045 0.000 1.110 68 D HN 0.185 nan 8.370 nan 0.000 0.419 69 T N 2.431 117.055 114.554 0.117 0.000 2.784 69 T HA 0.303 4.650 4.350 -0.006 0.000 0.291 69 T C -2.123 172.685 174.700 0.180 0.000 0.942 69 T CA -0.634 61.557 62.100 0.152 0.000 1.161 69 T CB 1.079 70.037 68.868 0.149 0.000 0.885 69 T HN 0.049 nan 8.240 nan 0.000 0.534 70 P HA 0.298 nan 4.420 nan 0.000 0.281 70 P C -0.636 176.684 177.300 0.034 0.000 1.252 70 P CA -0.432 62.691 63.100 0.038 0.000 0.778 70 P CB 0.778 32.495 31.700 0.029 0.000 0.895 71 V N 0.400 120.292 119.914 -0.036 0.000 2.680 71 V HA 0.699 4.816 4.120 -0.006 0.000 0.309 71 V C -0.350 175.754 176.094 0.016 0.000 1.052 71 V CA -0.877 61.405 62.300 -0.029 0.000 0.908 71 V CB 2.435 34.151 31.823 -0.178 0.000 1.001 71 V HN 0.515 nan 8.190 nan 0.000 0.431 72 K N 4.145 124.576 120.400 0.053 0.000 2.716 72 K HA 0.424 4.741 4.320 -0.006 0.000 0.249 72 K C -1.879 174.765 176.600 0.074 0.000 1.004 72 K CA -0.543 55.779 56.287 0.060 0.000 0.968 72 K CB 1.985 34.506 32.500 0.035 0.000 1.214 72 K HN 0.946 nan 8.250 nan 0.000 0.476 73 L N 5.050 126.332 121.223 0.098 0.000 2.260 73 L HA 0.408 4.745 4.340 -0.006 0.000 0.289 73 L C -0.483 176.396 176.870 0.016 0.000 1.057 73 L CA 0.011 54.897 54.840 0.077 0.000 0.811 73 L CB 1.082 43.205 42.059 0.108 0.000 1.184 73 L HN 0.728 nan 8.230 nan 0.000 0.429 74 T N 1.283 115.845 114.554 0.013 0.000 2.823 74 T HA 0.659 5.005 4.350 -0.006 0.000 0.279 74 T C -0.138 174.557 174.700 -0.007 0.000 0.998 74 T CA -0.485 61.612 62.100 -0.004 0.000 0.994 74 T CB 1.868 70.737 68.868 0.001 0.000 0.960 74 T HN 0.675 nan 8.240 nan 0.000 0.448 75 S N 1.942 117.631 115.700 -0.018 0.000 2.806 75 S HA 0.510 4.976 4.470 -0.006 0.000 0.306 75 S C 0.738 175.329 174.600 -0.015 0.000 1.167 75 S CA -1.060 57.131 58.200 -0.014 0.000 0.847 75 S CB 1.596 64.785 63.200 -0.019 0.000 1.216 75 S HN 0.689 nan 8.310 nan 0.000 0.532 76 K N 0.210 120.603 120.400 -0.011 0.000 2.062 76 K HA 0.078 4.395 4.320 -0.006 0.000 0.205 76 K C 2.414 179.008 176.600 -0.011 0.000 1.051 76 K CA 1.183 57.465 56.287 -0.009 0.000 0.941 76 K CB -0.724 31.772 32.500 -0.007 0.000 0.719 76 K HN 0.633 nan 8.250 nan 0.000 0.440 77 A N 1.492 124.305 122.820 -0.012 0.000 1.884 77 A HA -0.083 4.234 4.320 -0.006 0.000 0.219 77 A C 1.199 178.773 177.584 -0.017 0.000 1.197 77 A CA 2.008 54.039 52.037 -0.009 0.000 0.637 77 A CB -0.540 18.456 19.000 -0.007 0.000 0.827 77 A HN 0.459 nan 8.150 nan 0.000 0.450 78 G N -3.956 104.824 108.800 -0.035 0.000 2.495 78 G HA2 0.469 4.425 3.960 -0.006 0.000 0.294 78 G HA3 0.469 4.425 3.960 -0.006 0.000 0.294 78 G C -0.907 173.957 174.900 -0.060 0.000 1.397 78 G CA 0.378 45.448 45.100 -0.049 0.000 0.790 78 G HN 0.470 nan 8.290 nan 0.000 0.486 79 T N -0.711 113.805 114.554 -0.063 0.000 2.885 79 T HA 0.727 5.074 4.350 -0.006 0.000 0.285 79 T C -0.966 173.686 174.700 -0.080 0.000 1.019 79 T CA -0.588 61.478 62.100 -0.057 0.000 1.010 79 T CB 1.063 69.912 68.868 -0.031 0.000 1.022 79 T HN 1.071 nan 8.240 nan 0.000 0.466 80 I N 3.505 124.037 120.570 -0.064 0.000 2.571 80 I HA 0.577 4.744 4.170 -0.006 0.000 0.286 80 I C -1.090 175.043 176.117 0.027 0.000 1.134 80 I CA -0.306 60.958 61.300 -0.059 0.000 1.052 80 I CB 1.606 39.509 38.000 -0.162 0.000 1.237 80 I HN 0.747 nan 8.210 nan 0.000 0.435 81 S N 4.902 120.621 115.700 0.033 0.000 2.526 81 S HA 1.025 5.492 4.470 -0.006 0.000 0.293 81 S C -0.434 174.191 174.600 0.043 0.000 1.092 81 S CA -0.290 57.937 58.200 0.045 0.000 0.980 81 S CB 2.003 65.217 63.200 0.023 0.000 1.048 81 S HN 1.064 nan 8.310 nan 0.000 0.483 82 G N 0.884 109.695 108.800 0.019 0.000 2.634 82 G HA2 0.670 4.626 3.960 -0.006 0.000 0.309 82 G HA3 0.670 4.626 3.960 -0.006 0.000 0.309 82 G C -1.471 173.382 174.900 -0.078 0.000 1.299 82 G CA -0.584 44.509 45.100 -0.011 0.000 0.798 82 G HN 1.376 nan 8.290 nan 0.000 0.490 83 I N -2.800 117.711 120.570 -0.099 0.000 2.730 83 I HA 0.740 4.907 4.170 -0.006 0.000 0.298 83 I C -1.063 174.940 176.117 -0.190 0.000 1.089 83 I CA -1.155 60.085 61.300 -0.101 0.000 1.041 83 I CB 2.216 40.217 38.000 0.002 0.000 1.235 83 I HN 0.263 nan 8.210 nan 0.000 0.423 84 F N 2.390 122.261 119.950 -0.131 0.000 2.459 84 F HA 0.474 4.998 4.527 -0.004 0.000 0.346 84 F C 0.684 176.330 175.800 -0.257 0.000 1.128 84 F CA 0.768 58.627 58.000 -0.236 0.000 1.268 84 F CB 1.198 40.054 39.000 -0.240 0.000 1.161 84 F HN 0.515 nan 8.300 nan 0.000 0.583 85 S N 2.080 117.617 115.700 -0.272 0.000 2.543 85 S HA 0.328 4.795 4.470 -0.006 0.000 0.271 85 S C -1.105 173.050 174.600 -0.741 0.000 1.148 85 S CA -1.116 56.858 58.200 -0.377 0.000 0.914 85 S CB 1.920 65.025 63.200 -0.159 0.000 1.096 85 S HN 0.489 nan 8.310 nan 0.000 0.471 86 K N 1.908 122.078 120.400 -0.383 0.000 2.235 86 K HA 0.592 4.909 4.320 -0.006 0.000 0.266 86 K C -1.401 175.204 176.600 0.008 0.000 0.980 86 K CA -0.329 55.816 56.287 -0.237 0.000 0.849 86 K CB 0.833 33.218 32.500 -0.191 0.000 1.098 86 K HN 0.643 nan 8.250 nan 0.000 0.445 87 D N 2.661 123.210 120.400 0.247 0.000 2.768 87 D HA 0.226 4.862 4.640 -0.006 0.000 0.327 87 D C -1.613 174.898 176.300 0.350 0.000 1.302 87 D CA -0.609 53.620 54.000 0.381 0.000 0.897 87 D CB 1.082 42.237 40.800 0.591 0.000 1.420 87 D HN 0.292 nan 8.370 nan 0.000 0.494 88 L N 1.312 122.712 121.223 0.296 0.000 2.313 88 L HA 0.359 4.695 4.340 -0.006 0.000 0.282 88 L C -0.592 176.421 176.870 0.238 0.000 1.092 88 L CA -0.038 54.949 54.840 0.245 0.000 0.831 88 L CB 0.850 43.031 42.059 0.203 0.000 1.159 88 L HN 0.153 nan 8.230 nan 0.000 0.442 89 V N 3.873 123.944 119.914 0.261 0.000 2.384 89 V HA 0.523 4.639 4.120 -0.006 0.000 0.287 89 V C -0.034 176.214 176.094 0.256 0.000 1.020 89 V CA -0.567 61.863 62.300 0.216 0.000 0.850 89 V CB 1.661 33.600 31.823 0.194 0.000 0.987 89 V HN 0.796 nan 8.190 nan 0.000 0.436 90 T N 6.457 121.120 114.554 0.181 0.000 2.812 90 T HA 0.718 5.064 4.350 -0.006 0.000 0.282 90 T C -0.430 174.346 174.700 0.127 0.000 0.990 90 T CA -0.178 62.027 62.100 0.175 0.000 0.960 90 T CB 1.116 70.078 68.868 0.155 0.000 0.948 90 T HN 0.430 nan 8.240 nan 0.000 0.438 91 I N 2.826 123.474 120.570 0.131 0.000 2.476 91 I HA 0.518 4.684 4.170 -0.006 0.000 0.281 91 I C 1.038 177.208 176.117 0.088 0.000 1.040 91 I CA -0.495 60.851 61.300 0.076 0.000 1.094 91 I CB 1.194 39.197 38.000 0.006 0.000 1.219 91 I HN 0.907 nan 8.210 nan 0.000 0.450 92 G N 5.774 114.624 108.800 0.083 0.000 2.591 92 G HA2 -0.373 3.583 3.960 -0.006 0.000 0.298 92 G HA3 -0.373 3.583 3.960 -0.006 0.000 0.298 92 G C 0.707 175.655 174.900 0.079 0.000 1.195 92 G CA 0.552 45.699 45.100 0.078 0.000 0.989 92 G HN 0.596 nan 8.290 nan 0.000 0.551 93 K N 0.291 120.734 120.400 0.072 0.000 2.439 93 K HA 0.277 4.593 4.320 -0.006 0.000 0.197 93 K C 0.935 177.578 176.600 0.071 0.000 1.041 93 K CA 0.374 56.700 56.287 0.065 0.000 0.970 93 K CB -0.151 32.381 32.500 0.054 0.000 0.773 93 K HN 0.383 nan 8.250 nan 0.000 0.479 94 L N 0.501 121.775 121.223 0.086 0.000 2.265 94 L HA 0.288 4.624 4.340 -0.006 0.000 0.288 94 L C -0.264 176.682 176.870 0.126 0.000 1.058 94 L CA -0.395 54.497 54.840 0.087 0.000 0.809 94 L CB 1.697 43.808 42.059 0.086 0.000 1.179 94 L HN -0.189 nan 8.230 nan 0.000 0.429 95 S N 2.113 117.871 115.700 0.096 0.000 2.575 95 S HA 0.776 5.242 4.470 -0.006 0.000 0.278 95 S C -0.954 173.696 174.600 0.084 0.000 1.139 95 S CA -0.468 57.808 58.200 0.126 0.000 0.954 95 S CB 2.424 65.695 63.200 0.118 0.000 1.054 95 S HN 0.384 nan 8.310 nan 0.000 0.483 99 Y N 0.349 120.726 120.300 0.128 0.000 2.552 99 Y HA 0.513 5.060 4.550 -0.005 0.000 0.337 99 Y C -0.681 175.275 175.900 0.093 0.000 1.094 99 Y CA -1.025 57.151 58.100 0.126 0.000 1.028 99 Y CB 2.463 41.060 38.460 0.229 0.000 1.321 99 Y HN 0.216 nan 8.280 nan 0.000 0.456 100 K N 4.539 124.646 120.400 -0.489 0.000 2.227 100 K HA 0.523 4.840 4.320 -0.006 0.000 0.280 100 K C -1.338 175.091 176.600 -0.284 0.000 1.041 100 K CA -0.250 55.788 56.287 -0.415 0.000 0.905 100 K CB 0.517 32.730 32.500 -0.477 0.000 1.068 100 K HN 0.481 nan 8.250 nan 0.000 0.470 101 F N 1.513 121.397 119.950 -0.108 0.000 2.824 101 F HA 0.611 5.134 4.527 -0.005 0.000 0.330 101 F C -1.004 174.628 175.800 -0.280 0.000 1.175 101 F CA -1.403 56.474 58.000 -0.205 0.000 0.974 101 F CB 0.687 39.545 39.000 -0.236 0.000 1.430 101 F HN 0.131 nan 8.300 nan 0.000 0.507 102 I N 1.266 121.741 120.570 -0.158 0.000 2.382 102 I HA 0.262 4.428 4.170 -0.006 0.000 0.286 102 I C -0.710 175.422 176.117 0.025 0.000 1.002 102 I CA -0.466 60.599 61.300 -0.390 0.000 1.135 102 I CB 1.596 39.073 38.000 -0.872 0.000 1.288 102 I HN 0.568 nan 8.210 nan 0.000 0.448 103 E N 6.884 127.124 120.200 0.067 0.000 2.290 103 E HA 0.275 4.621 4.350 -0.006 0.000 0.277 103 E C -0.640 176.024 176.600 0.108 0.000 1.035 103 E CA -0.163 56.348 56.400 0.185 0.000 0.873 103 E CB 0.984 30.822 29.700 0.230 0.000 1.029 103 E HN 0.453 nan 8.360 nan 0.000 0.419 104 M N 2.875 122.564 119.600 0.148 0.000 2.077 104 M HA 0.106 4.582 4.480 -0.006 0.000 0.348 104 M C 0.878 177.236 176.300 0.098 0.000 1.252 104 M CA -0.177 55.199 55.300 0.127 0.000 1.096 104 M CB 1.171 33.857 32.600 0.143 0.000 1.568 104 M HN 0.501 nan 8.290 nan 0.000 0.456 105 T N 0.703 115.295 114.554 0.064 0.000 2.809 105 T HA -0.018 4.328 4.350 -0.006 0.000 0.260 105 T C 0.473 175.194 174.700 0.036 0.000 1.039 105 T CA 1.017 63.144 62.100 0.045 0.000 1.141 105 T CB 0.155 69.040 68.868 0.028 0.000 0.869 105 T HN 0.648 nan 8.240 nan 0.000 0.437 106 E N -0.092 120.124 120.200 0.026 0.000 2.290 106 E HA 0.538 4.884 4.350 -0.006 0.000 0.274 106 E C -1.948 174.642 176.600 -0.017 0.000 0.889 106 E CA -0.524 55.881 56.400 0.008 0.000 0.760 106 E CB 2.002 31.705 29.700 0.004 0.000 1.206 106 E HN 0.234 nan 8.360 nan 0.000 0.419 107 I N 4.701 125.249 120.570 -0.038 0.000 2.503 107 I HA 0.319 4.486 4.170 -0.006 0.000 0.282 107 I C -1.864 174.197 176.117 -0.095 0.000 1.059 107 I CA -0.650 60.587 61.300 -0.105 0.000 1.081 107 I CB 1.353 39.233 38.000 -0.200 0.000 1.210 107 I HN 0.280 nan 8.210 nan 0.000 0.450 108 V N 6.824 126.685 119.914 -0.088 0.000 2.305 108 V HA 0.690 4.807 4.120 -0.006 0.000 0.275 108 V C -0.575 175.476 176.094 -0.071 0.000 1.020 108 V CA -0.172 62.092 62.300 -0.060 0.000 0.811 108 V CB 0.984 32.786 31.823 -0.035 0.000 1.031 108 V HN 0.830 nan 8.190 nan 0.000 0.439 109 E N 4.037 124.292 120.200 0.092 0.000 2.367 109 E HA 0.243 4.589 4.350 -0.006 0.000 0.280 109 E C -2.492 174.177 176.600 0.115 0.000 1.228 109 E CA -0.566 55.894 56.400 0.099 0.000 0.990 109 E CB 0.426 30.160 29.700 0.056 0.000 1.208 109 E HN 0.391 nan 8.360 nan 0.000 0.406 110 P HA 0.249 nan 4.420 nan 0.000 0.255 110 P C 0.817 178.202 177.300 0.143 0.000 1.301 110 P CA -0.151 63.006 63.100 0.095 0.000 0.817 110 P CB -0.131 31.606 31.700 0.063 0.000 1.259 111 F N -0.005 119.970 119.950 0.042 0.000 2.025 111 F HA -0.350 4.173 4.527 -0.007 0.000 0.297 111 F C 2.217 178.052 175.800 0.058 0.000 1.132 111 F CA 1.244 59.273 58.000 0.048 0.000 1.191 111 F CB -0.421 38.621 39.000 0.070 0.000 0.963 111 F HN -0.114 nan 8.300 nan 0.000 0.481 112 Y N 0.901 120.883 120.300 -0.531 0.000 2.089 112 Y HA -0.237 4.310 4.550 -0.006 0.000 0.282 112 Y C 3.057 178.745 175.900 -0.353 0.000 1.139 112 Y CA 2.034 59.718 58.100 -0.693 0.000 1.123 112 Y CB -1.137 37.036 38.460 -0.478 0.000 0.980 112 Y HN 0.304 nan 8.280 nan 0.000 0.493 113 S N -0.125 115.507 115.700 -0.112 0.000 2.359 113 S HA -0.247 4.219 4.470 -0.006 0.000 0.223 113 S C 1.785 176.278 174.600 -0.179 0.000 1.039 113 S CA 2.008 60.132 58.200 -0.128 0.000 1.042 113 S CB -0.461 62.725 63.200 -0.023 0.000 0.915 113 S HN 0.666 nan 8.310 nan 0.000 0.439 114 E N 0.616 120.741 120.200 -0.125 0.000 2.435 114 E HA 0.113 4.460 4.350 -0.006 0.000 0.195 114 E C 0.918 177.439 176.600 -0.132 0.000 1.029 114 E CA -0.086 56.255 56.400 -0.098 0.000 0.865 114 E CB 0.156 29.832 29.700 -0.040 0.000 0.833 114 E HN 0.388 nan 8.360 nan 0.000 0.510 115 S N 1.163 116.743 115.700 -0.200 0.000 2.661 115 S HA 0.042 4.508 4.470 -0.006 0.000 0.265 115 S C 0.281 174.699 174.600 -0.304 0.000 1.225 115 S CA -0.255 57.798 58.200 -0.246 0.000 0.986 115 S CB 0.755 63.791 63.200 -0.273 0.000 1.008 115 S HN 0.176 nan 8.310 nan 0.000 0.565 116 D N 0.020 120.241 120.400 -0.297 0.000 2.501 116 D HA 0.179 4.815 4.640 -0.006 0.000 0.224 116 D C 0.204 176.342 176.300 -0.268 0.000 1.202 116 D CA -0.381 53.457 54.000 -0.271 0.000 0.829 116 D CB -0.194 40.489 40.800 -0.194 0.000 1.023 116 D HN 0.254 nan 8.370 nan 0.000 0.499 117 V N 0.460 120.195 119.914 -0.300 0.000 2.811 117 V HA 0.097 4.214 4.120 -0.006 0.000 0.302 117 V C 0.281 176.197 176.094 -0.297 0.000 1.063 117 V CA 0.427 62.626 62.300 -0.168 0.000 1.088 117 V CB 1.395 33.267 31.823 0.083 0.000 0.982 117 V HN 0.079 nan 8.190 nan 0.000 0.485 118 D N 3.578 123.868 120.400 -0.184 0.000 2.431 118 D HA 0.296 4.932 4.640 -0.006 0.000 0.235 118 D C 0.503 176.815 176.300 0.020 0.000 0.980 118 D CA 1.299 55.215 54.000 -0.140 0.000 0.912 118 D CB 0.931 41.675 40.800 -0.093 0.000 1.056 118 D HN 0.774 nan 8.370 nan 0.000 0.494 119 G N 0.017 108.790 108.800 -0.044 0.000 2.606 119 G HA2 0.476 4.433 3.960 -0.006 0.000 0.300 119 G HA3 0.476 4.433 3.960 -0.006 0.000 0.300 119 G C -1.508 173.549 174.900 0.261 0.000 1.360 119 G CA -0.319 44.857 45.100 0.126 0.000 0.783 119 G HN 0.076 nan 8.290 nan 0.000 0.484 120 V N -1.899 118.210 119.914 0.323 0.000 2.581 120 V HA 0.850 4.966 4.120 -0.006 0.000 0.303 120 V C -1.256 175.059 176.094 0.369 0.000 1.041 120 V CA -1.090 61.394 62.300 0.306 0.000 0.907 120 V CB 1.563 33.447 31.823 0.101 0.000 0.994 120 V HN 0.719 nan 8.190 nan 0.000 0.442 121 F N 4.331 124.251 119.950 -0.050 0.000 2.347 121 F HA 0.772 5.296 4.527 -0.005 0.000 0.366 121 F C 0.997 176.745 175.800 -0.086 0.000 1.107 121 F CA -0.265 57.522 58.000 -0.355 0.000 1.058 121 F CB 0.730 39.057 39.000 -1.121 0.000 1.236 121 F HN 0.936 nan 8.300 nan 0.000 0.456 122 G N 5.539 114.415 108.800 0.126 0.000 2.491 122 G HA2 0.339 4.295 3.960 -0.006 0.000 0.242 122 G HA3 0.339 4.295 3.960 -0.006 0.000 0.242 122 G C -0.089 174.965 174.900 0.257 0.000 1.266 122 G CA -0.383 44.857 45.100 0.234 0.000 0.844 122 G HN 0.800 nan 8.290 nan 0.000 0.571 123 L N 2.299 123.673 121.223 0.251 0.000 3.439 123 L HA 0.279 4.616 4.340 -0.006 0.000 0.313 123 L C 1.414 178.548 176.870 0.440 0.000 1.292 123 L CA -0.348 54.630 54.840 0.230 0.000 1.020 123 L CB 0.388 42.415 42.059 -0.053 0.000 1.424 123 L HN 0.691 nan 8.230 nan 0.000 0.612 124 G N -0.705 108.314 108.800 0.364 0.000 2.531 124 G HA2 0.255 4.211 3.960 -0.006 0.000 0.253 124 G HA3 0.255 4.211 3.960 -0.006 0.000 0.253 124 G C -1.305 173.731 174.900 0.227 0.000 1.439 124 G CA -0.277 45.032 45.100 0.348 0.000 1.056 124 G HN 0.006 nan 8.290 nan 0.000 0.555 125 W N -0.821 120.516 121.300 0.062 0.000 2.415 125 W HA 0.501 5.157 4.660 -0.007 0.000 0.355 125 W C 1.691 178.255 176.519 0.075 0.000 1.161 125 W CA -0.657 56.727 57.345 0.066 0.000 1.315 125 W CB 1.570 30.963 29.460 -0.112 0.000 1.261 125 W HN 0.524 nan 8.180 nan 0.000 0.636 126 K N 0.329 120.927 120.400 0.330 0.000 2.074 126 K HA -0.247 4.070 4.320 -0.006 0.000 0.209 126 K C 0.839 177.529 176.600 0.150 0.000 1.048 126 K CA 2.138 58.538 56.287 0.189 0.000 0.926 126 K CB -0.103 32.497 32.500 0.167 0.000 0.713 126 K HN 0.444 nan 8.250 nan 0.000 0.444 127 D N 0.425 120.924 120.400 0.165 0.000 2.347 127 D HA -0.084 4.553 4.640 -0.006 0.000 0.215 127 D C 1.497 177.845 176.300 0.081 0.000 0.976 127 D CA 0.443 54.498 54.000 0.092 0.000 0.884 127 D CB 0.222 41.055 40.800 0.056 0.000 0.915 127 D HN 0.195 nan 8.370 nan 0.000 0.526 128 L N 0.364 121.657 121.223 0.117 0.000 2.567 128 L HA 0.099 4.436 4.340 -0.006 0.000 0.225 128 L C 0.714 177.658 176.870 0.124 0.000 1.119 128 L CA 0.143 55.047 54.840 0.108 0.000 0.871 128 L CB -0.015 42.116 42.059 0.121 0.000 1.036 128 L HN -0.184 nan 8.230 nan 0.000 0.459 129 S N -0.551 115.221 115.700 0.120 0.000 2.603 129 S HA 0.392 4.858 4.470 -0.006 0.000 0.268 129 S C 0.193 174.850 174.600 0.095 0.000 1.317 129 S CA -0.658 57.610 58.200 0.112 0.000 1.012 129 S CB 0.613 63.862 63.200 0.082 0.000 0.926 129 S HN 0.156 nan 8.310 nan 0.000 0.539 130 I N 1.691 122.327 120.570 0.111 0.000 2.395 130 I HA 0.471 4.637 4.170 -0.006 0.000 0.289 130 I C 1.357 177.533 176.117 0.098 0.000 1.023 130 I CA 0.344 61.719 61.300 0.125 0.000 1.350 130 I CB 0.542 38.637 38.000 0.159 0.000 1.409 130 I HN 1.096 nan 8.210 nan 0.000 0.507 131 G N 3.929 112.736 108.800 0.013 0.000 2.136 131 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.242 131 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.242 131 G C 0.573 175.383 174.900 -0.150 0.000 0.989 131 G CA 0.264 45.278 45.100 -0.144 0.000 0.682 131 G HN 0.862 nan 8.290 nan 0.000 0.522 132 S N -1.419 114.243 115.700 -0.064 0.000 3.477 132 S HA -0.229 4.238 4.470 -0.006 0.000 0.371 132 S C 0.649 175.206 174.600 -0.071 0.000 0.965 132 S CA 1.199 59.373 58.200 -0.043 0.000 1.239 132 S CB -1.402 61.775 63.200 -0.038 0.000 0.918 132 S HN 1.090 nan 8.310 nan 0.000 0.498 133 I N 1.819 122.337 120.570 -0.086 0.000 2.396 133 I HA 0.281 4.447 4.170 -0.006 0.000 0.292 133 I C 0.576 176.676 176.117 -0.028 0.000 0.999 133 I CA -0.907 60.321 61.300 -0.119 0.000 1.310 133 I CB 0.830 38.690 38.000 -0.233 0.000 1.404 133 I HN 0.178 nan 8.210 nan 0.000 0.496 134 D N 7.706 128.096 120.400 -0.017 0.000 2.455 134 D HA 0.113 4.750 4.640 -0.006 0.000 0.241 134 D C -2.189 174.171 176.300 0.101 0.000 1.138 134 D CA -0.879 53.131 54.000 0.018 0.000 0.877 134 D CB 0.602 41.397 40.800 -0.008 0.000 1.187 134 D HN 0.168 nan 8.370 nan 0.000 0.451 135 P HA -0.093 nan 4.420 nan 0.000 0.266 135 P C 0.565 177.867 177.300 0.004 0.000 1.193 135 P CA -0.008 63.113 63.100 0.035 0.000 0.770 135 P CB 0.370 31.947 31.700 -0.206 0.000 0.836 136 Y N 2.965 123.166 120.300 -0.165 0.000 2.139 136 Y HA -0.265 4.281 4.550 -0.007 0.000 0.282 136 Y C 1.843 177.575 175.900 -0.281 0.000 1.179 136 Y CA 1.796 59.598 58.100 -0.496 0.000 1.161 136 Y CB -0.725 37.462 38.460 -0.454 0.000 0.970 136 Y HN 0.222 nan 8.280 nan 0.000 0.511 137 I N -1.221 119.233 120.570 -0.194 0.000 2.315 137 I HA -0.258 3.909 4.170 -0.006 0.000 0.248 137 I C 2.245 178.154 176.117 -0.346 0.000 1.117 137 I CA 0.995 62.155 61.300 -0.233 0.000 1.404 137 I CB -0.490 37.527 38.000 0.029 0.000 1.071 137 I HN 0.044 nan 8.210 nan 0.000 0.419 138 V N 0.237 119.837 119.914 -0.523 0.000 2.407 138 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 138 V C 2.483 178.433 176.094 -0.240 0.000 1.055 138 V CA 1.931 63.977 62.300 -0.423 0.000 1.049 138 V CB -0.642 30.890 31.823 -0.485 0.000 0.662 138 V HN 0.399 nan 8.190 nan 0.000 0.455 139 E N 0.627 120.693 120.200 -0.223 0.000 2.031 139 E HA -0.183 4.163 4.350 -0.006 0.000 0.193 139 E C 2.077 178.553 176.600 -0.207 0.000 0.994 139 E CA 1.461 57.764 56.400 -0.161 0.000 0.800 139 E CB -0.465 29.171 29.700 -0.107 0.000 0.752 139 E HN 0.520 nan 8.360 nan 0.000 0.447 140 L N 0.481 121.505 121.223 -0.331 0.000 2.081 140 L HA -0.242 4.094 4.340 -0.006 0.000 0.212 140 L C 2.682 179.464 176.870 -0.147 0.000 1.080 140 L CA 1.463 56.138 54.840 -0.276 0.000 0.754 140 L CB -0.514 41.342 42.059 -0.338 0.000 0.893 140 L HN 0.133 nan 8.230 nan 0.000 0.433 141 K N -0.332 119.990 120.400 -0.131 0.000 2.062 141 K HA -0.106 4.210 4.320 -0.006 0.000 0.205 141 K C 2.025 178.590 176.600 -0.058 0.000 1.051 141 K CA 1.688 57.930 56.287 -0.074 0.000 0.941 141 K CB -0.123 32.336 32.500 -0.068 0.000 0.719 141 K HN 0.272 nan 8.250 nan 0.000 0.440 142 T N 1.890 116.401 114.554 -0.072 0.000 2.708 142 T HA -0.108 4.238 4.350 -0.006 0.000 0.266 142 T C 1.352 176.029 174.700 -0.038 0.000 1.037 142 T CA 1.100 63.171 62.100 -0.048 0.000 1.146 142 T CB -0.043 68.795 68.868 -0.050 0.000 0.865 142 T HN 0.211 nan 8.240 nan 0.000 0.435 143 Q N 1.345 121.115 119.800 -0.050 0.000 2.329 143 Q HA 0.169 4.505 4.340 -0.006 0.000 0.208 143 Q C 0.173 176.156 176.000 -0.029 0.000 0.934 143 Q CA -0.098 55.684 55.803 -0.036 0.000 0.951 143 Q CB -0.505 28.210 28.738 -0.039 0.000 1.017 143 Q HN 0.451 nan 8.270 nan 0.000 0.490 144 N N 0.556 119.240 118.700 -0.027 0.000 2.721 144 N HA -0.207 4.529 4.740 -0.006 0.000 0.249 144 N C 0.435 175.940 175.510 -0.009 0.000 1.072 144 N CA 0.773 53.816 53.050 -0.013 0.000 0.710 144 N CB -0.670 37.815 38.487 -0.003 0.000 0.993 144 N HN 0.385 nan 8.380 nan 0.000 0.547 145 K N -0.476 119.910 120.400 -0.023 0.000 2.356 145 K HA 0.128 4.444 4.320 -0.006 0.000 0.195 145 K C 0.668 177.272 176.600 0.007 0.000 1.037 145 K CA 0.680 56.959 56.287 -0.012 0.000 1.014 145 K CB 0.358 32.838 32.500 -0.033 0.000 0.815 145 K HN 0.415 nan 8.250 nan 0.000 0.507 146 I N -2.975 117.597 120.570 0.003 0.000 2.894 146 I HA 0.217 4.383 4.170 -0.006 0.000 0.302 146 I C 0.740 176.878 176.117 0.034 0.000 1.188 146 I CA -0.811 60.512 61.300 0.037 0.000 1.014 146 I CB 1.714 39.740 38.000 0.043 0.000 1.242 146 I HN -0.308 nan 8.210 nan 0.000 0.430 147 E N 1.683 121.921 120.200 0.064 0.000 2.031 147 E HA -0.129 4.217 4.350 -0.006 0.000 0.193 147 E C -0.047 176.576 176.600 0.038 0.000 0.994 147 E CA 1.710 58.144 56.400 0.057 0.000 0.800 147 E CB -0.006 29.747 29.700 0.088 0.000 0.752 147 E HN 0.695 nan 8.360 nan 0.000 0.447 148 Q N -1.168 118.651 119.800 0.032 0.000 2.342 148 Q HA 0.514 4.850 4.340 -0.006 0.000 0.267 148 Q C -0.994 175.027 176.000 0.034 0.000 1.038 148 Q CA -0.308 55.511 55.803 0.028 0.000 0.832 148 Q CB 2.172 30.922 28.738 0.021 0.000 1.323 148 Q HN 0.113 nan 8.270 nan 0.000 0.448 149 A N 2.015 124.867 122.820 0.054 0.000 2.906 149 A HA 0.445 4.761 4.320 -0.006 0.000 0.289 149 A C -0.671 177.061 177.584 0.247 0.000 1.675 149 A CA -0.067 52.029 52.037 0.097 0.000 1.372 149 A CB -0.285 18.725 19.000 0.015 0.000 1.091 149 A HN 0.418 nan 8.150 nan 0.000 0.579 150 V N 3.513 123.540 119.914 0.188 0.000 2.971 150 V HA 0.818 4.935 4.120 -0.006 0.000 0.309 150 V C -1.406 174.791 176.094 0.171 0.000 1.130 150 V CA -0.710 61.667 62.300 0.128 0.000 0.964 150 V CB 2.381 34.206 31.823 0.004 0.000 1.029 150 V HN 0.955 nan 8.190 nan 0.000 0.427 151 Y N 2.492 122.778 120.300 -0.024 0.000 2.609 151 Y HA 0.891 5.437 4.550 -0.007 0.000 0.336 151 Y C -0.625 175.238 175.900 -0.062 0.000 1.129 151 Y CA -0.411 57.658 58.100 -0.051 0.000 1.040 151 Y CB 1.609 40.039 38.460 -0.050 0.000 1.310 151 Y HN 0.759 nan 8.280 nan 0.000 0.460 152 S N 1.872 117.599 115.700 0.045 0.000 2.632 152 S HA 0.856 5.322 4.470 -0.006 0.000 0.289 152 S C -1.507 173.078 174.600 -0.025 0.000 1.115 152 S CA -0.789 57.323 58.200 -0.148 0.000 0.889 152 S CB 1.854 64.943 63.200 -0.184 0.000 1.116 152 S HN 0.766 nan 8.310 nan 0.000 0.486 153 I N 2.288 122.767 120.570 -0.152 0.000 2.468 153 I HA 0.351 4.518 4.170 -0.006 0.000 0.285 153 I C -1.605 174.485 176.117 -0.045 0.000 1.039 153 I CA -0.641 60.632 61.300 -0.045 0.000 1.074 153 I CB 1.755 39.767 38.000 0.021 0.000 1.228 153 I HN 0.806 nan 8.210 nan 0.000 0.436 154 Y N 7.697 127.933 120.300 -0.107 0.000 2.331 154 Y HA 0.699 5.245 4.550 -0.006 0.000 0.338 154 Y C -1.431 174.460 175.900 -0.015 0.000 0.992 154 Y CA -0.662 57.413 58.100 -0.041 0.000 1.121 154 Y CB 1.024 39.219 38.460 -0.442 0.000 1.184 154 Y HN 0.366 nan 8.280 nan 0.000 0.469 155 L N 9.087 129.913 121.223 -0.661 0.000 2.356 155 L HA 0.491 4.828 4.340 -0.006 0.000 0.277 155 L C -2.453 173.917 176.870 -0.833 0.000 0.996 155 L CA -2.337 52.159 54.840 -0.574 0.000 0.822 155 L CB 2.183 44.101 42.059 -0.235 0.000 1.256 155 L HN 0.552 nan 8.230 nan 0.000 0.413 156 P HA 0.138 nan 4.420 nan 0.000 0.271 156 P C -2.293 174.920 177.300 -0.144 0.000 1.233 156 P CA -1.336 61.592 63.100 -0.287 0.000 0.764 156 P CB 0.708 32.400 31.700 -0.013 0.000 0.825 157 P HA -0.169 nan 4.420 nan 0.000 0.217 157 P C 0.711 178.000 177.300 -0.018 0.000 1.148 157 P CA 1.582 64.654 63.100 -0.047 0.000 0.834 157 P CB 0.067 31.759 31.700 -0.014 0.000 0.783 158 E N -1.068 119.138 120.200 0.009 0.000 2.320 158 E HA 0.030 4.376 4.350 -0.006 0.000 0.234 158 E C 0.998 177.607 176.600 0.016 0.000 1.290 158 E CA 0.081 56.492 56.400 0.019 0.000 1.545 158 E CB -1.547 28.176 29.700 0.038 0.000 1.379 158 E HN 0.225 nan 8.360 nan 0.000 0.437 159 N N -0.436 118.264 118.700 -0.001 0.000 2.373 159 N HA -0.489 4.247 4.740 -0.006 0.000 0.208 159 N C 1.053 176.570 175.510 0.011 0.000 0.466 159 N CA 2.483 55.535 53.050 0.002 0.000 2.922 159 N CB -0.699 37.793 38.487 0.009 0.000 0.830 159 N HN 0.129 nan 8.380 nan 0.000 0.672 160 K N 0.624 121.035 120.400 0.019 0.000 2.211 160 K HA 0.065 4.381 4.320 -0.006 0.000 0.203 160 K C 0.479 177.094 176.600 0.025 0.000 1.050 160 K CA 1.226 57.526 56.287 0.022 0.000 0.945 160 K CB -0.163 32.351 32.500 0.023 0.000 0.732 160 K HN 0.483 nan 8.250 nan 0.000 0.451 161 N N 0.318 119.040 118.700 0.036 0.000 2.386 161 N HA 0.122 4.858 4.740 -0.006 0.000 0.291 161 N C -0.547 174.972 175.510 0.013 0.000 1.309 161 N CA -0.005 53.072 53.050 0.044 0.000 0.948 161 N CB 0.367 38.910 38.487 0.093 0.000 1.083 161 N HN -0.166 nan 8.380 nan 0.000 0.527 162 K N -0.979 119.415 120.400 -0.009 0.000 2.259 162 K HA 0.612 4.928 4.320 -0.006 0.000 0.249 162 K C -0.015 176.486 176.600 -0.165 0.000 0.942 162 K CA -0.957 55.270 56.287 -0.101 0.000 0.816 162 K CB 1.914 34.316 32.500 -0.163 0.000 1.155 162 K HN 0.506 nan 8.250 nan 0.000 0.428 163 G N 0.537 109.225 108.800 -0.186 0.000 2.543 163 G HA2 0.431 4.387 3.960 -0.006 0.000 0.290 163 G HA3 0.431 4.387 3.960 -0.006 0.000 0.290 163 G C -1.330 173.365 174.900 -0.343 0.000 1.310 163 G CA -0.191 44.827 45.100 -0.136 0.000 1.025 163 G HN 0.433 nan 8.290 nan 0.000 0.502 164 Y N -1.591 118.761 120.300 0.087 0.000 2.470 164 Y HA 0.411 4.957 4.550 -0.006 0.000 0.341 164 Y C -0.494 175.370 175.900 -0.060 0.000 1.021 164 Y CA -0.760 57.355 58.100 0.025 0.000 1.025 164 Y CB 2.403 40.908 38.460 0.076 0.000 1.266 164 Y HN 0.479 nan 8.280 nan 0.000 0.448 165 L N 3.501 124.754 121.223 0.050 0.000 2.265 165 L HA 0.704 5.040 4.340 -0.006 0.000 0.289 165 L C -0.559 176.332 176.870 0.034 0.000 1.033 165 L CA 0.189 54.993 54.840 -0.061 0.000 0.814 165 L CB 0.905 42.744 42.059 -0.368 0.000 1.203 165 L HN 0.632 nan 8.230 nan 0.000 0.423 166 T N 6.288 120.913 114.554 0.119 0.000 2.824 166 T HA 0.646 4.992 4.350 -0.006 0.000 0.280 166 T C -0.244 174.542 174.700 0.143 0.000 0.995 166 T CA -0.175 62.036 62.100 0.184 0.000 1.009 166 T CB 1.125 70.190 68.868 0.328 0.000 0.955 166 T HN 0.451 nan 8.240 nan 0.000 0.452 167 I N 1.640 122.284 120.570 0.123 0.000 2.498 167 I HA 0.544 4.710 4.170 -0.006 0.000 0.290 167 I C 0.955 177.105 176.117 0.054 0.000 1.032 167 I CA -0.345 61.013 61.300 0.096 0.000 1.073 167 I CB 1.866 39.912 38.000 0.076 0.000 1.251 167 I HN 0.923 nan 8.210 nan 0.000 0.426 168 G N 3.790 112.568 108.800 -0.037 0.000 2.179 168 G HA2 0.007 3.963 3.960 -0.006 0.000 0.220 168 G HA3 0.007 3.963 3.960 -0.006 0.000 0.220 168 G C 0.186 174.757 174.900 -0.549 0.000 0.990 168 G CA -0.242 44.798 45.100 -0.100 0.000 0.646 168 G HN 1.271 nan 8.290 nan 0.000 0.517 169 G N -1.138 107.108 108.800 -0.923 0.000 2.356 169 G HA2 0.554 4.511 3.960 -0.006 0.000 0.294 169 G HA3 0.554 4.511 3.960 -0.006 0.000 0.294 169 G C -1.348 173.120 174.900 -0.720 0.000 1.423 169 G CA -0.436 43.817 45.100 -1.412 0.000 0.806 169 G HN 0.810 nan 8.290 nan 0.000 0.527 170 I N 1.587 121.995 120.570 -0.270 0.000 2.347 170 I HA 0.246 4.412 4.170 -0.006 0.000 0.283 170 I C 0.286 176.601 176.117 0.330 0.000 1.058 170 I CA -0.471 60.938 61.300 0.182 0.000 1.202 170 I CB 1.401 39.553 38.000 0.253 0.000 1.386 170 I HN 0.278 nan 8.210 nan 0.000 0.475 171 E N 5.827 126.257 120.200 0.384 0.000 2.351 171 E HA -0.009 4.337 4.350 -0.006 0.000 0.266 171 E C 0.685 177.250 176.600 -0.057 0.000 1.031 171 E CA 0.025 56.524 56.400 0.165 0.000 0.911 171 E CB 1.036 30.718 29.700 -0.030 0.000 0.986 171 E HN 0.469 nan 8.360 nan 0.000 0.446 172 E N 3.139 123.235 120.200 -0.173 0.000 2.204 172 E HA -0.171 4.176 4.350 -0.006 0.000 0.194 172 E C 1.508 177.715 176.600 -0.655 0.000 0.989 172 E CA 0.693 56.835 56.400 -0.430 0.000 0.824 172 E CB 0.085 29.598 29.700 -0.312 0.000 0.756 172 E HN 0.443 nan 8.360 nan 0.000 0.477 173 R N -0.311 119.807 120.500 -0.637 0.000 2.293 173 R HA -0.078 4.258 4.340 -0.006 0.000 0.219 173 R C 1.524 177.409 176.300 -0.691 0.000 1.091 173 R CA 0.728 56.420 56.100 -0.679 0.000 1.004 173 R CB -0.279 29.564 30.300 -0.760 0.000 0.865 173 R HN 0.126 nan 8.270 nan 0.000 0.469 174 F N 0.311 119.942 119.950 -0.532 0.000 2.619 174 F HA 0.197 4.720 4.527 -0.006 0.000 0.293 174 F C 0.794 176.411 175.800 -0.305 0.000 1.119 174 F CA -0.565 57.085 58.000 -0.583 0.000 1.445 174 F CB 0.097 38.602 39.000 -0.825 0.000 1.119 174 F HN -0.116 nan 8.300 nan 0.000 0.573 175 F N -2.425 117.382 119.950 -0.239 0.000 2.650 175 F HA 0.685 5.209 4.527 -0.006 0.000 0.320 175 F C -1.078 174.694 175.800 -0.047 0.000 1.091 175 F CA -1.542 56.399 58.000 -0.099 0.000 0.962 175 F CB 0.992 39.936 39.000 -0.093 0.000 1.363 175 F HN -0.408 nan 8.300 nan 0.000 0.482 176 D N 0.509 121.056 120.400 0.244 0.000 2.350 176 D HA 0.531 5.167 4.640 -0.006 0.000 0.245 176 D C 0.311 176.771 176.300 0.267 0.000 1.036 176 D CA 0.805 54.888 54.000 0.140 0.000 0.848 176 D CB 1.820 42.670 40.800 0.083 0.000 1.307 176 D HN 1.151 nan 8.370 nan 0.000 0.469 177 G N 2.764 111.677 108.800 0.188 0.000 2.698 177 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.233 177 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.233 177 G C -2.428 172.634 174.900 0.270 0.000 1.352 177 G CA -0.938 44.274 45.100 0.187 0.000 0.879 177 G HN 0.450 nan 8.290 nan 0.000 0.567 178 P HA 0.418 nan 4.420 nan 0.000 0.271 178 P C -0.422 176.936 177.300 0.097 0.000 1.216 178 P CA -0.352 62.842 63.100 0.157 0.000 0.776 178 P CB 1.253 33.019 31.700 0.111 0.000 0.881 179 L N 3.841 125.065 121.223 0.002 0.000 2.315 179 L HA 0.266 4.602 4.340 -0.006 0.000 0.278 179 L C 0.106 176.827 176.870 -0.247 0.000 1.088 179 L CA -0.269 54.426 54.840 -0.242 0.000 0.899 179 L CB -0.870 40.924 42.059 -0.442 0.000 1.277 179 L HN 0.239 nan 8.230 nan 0.000 0.431 180 N N 4.144 122.783 118.700 -0.101 0.000 2.513 180 N HA 0.100 4.837 4.740 -0.006 0.000 0.268 180 N C -1.176 174.257 175.510 -0.128 0.000 1.180 180 N CA 0.178 53.238 53.050 0.017 0.000 0.948 180 N CB 0.712 39.329 38.487 0.217 0.000 1.083 180 N HN 0.465 nan 8.380 nan 0.000 0.455 181 Y N 0.627 120.986 120.300 0.098 0.000 2.409 181 Y HA 0.258 4.804 4.550 -0.006 0.000 0.339 181 Y C 0.274 176.237 175.900 0.105 0.000 1.033 181 Y CA -0.671 57.451 58.100 0.037 0.000 1.094 181 Y CB 1.578 40.038 38.460 -0.001 0.000 1.210 181 Y HN 0.282 nan 8.280 nan 0.000 0.456 182 E N 2.724 123.090 120.200 0.277 0.000 2.248 182 E HA 0.269 4.615 4.350 -0.006 0.000 0.267 182 E C -1.109 175.594 176.600 0.173 0.000 0.877 182 E CA -1.076 55.467 56.400 0.237 0.000 0.759 182 E CB 2.201 32.092 29.700 0.318 0.000 1.182 182 E HN 0.440 nan 8.360 nan 0.000 0.418 183 K N 2.253 122.727 120.400 0.124 0.000 2.379 183 K HA 0.250 4.567 4.320 -0.006 0.000 0.284 183 K C 0.360 176.994 176.600 0.056 0.000 1.044 183 K CA -0.301 56.033 56.287 0.078 0.000 0.974 183 K CB 0.615 33.136 32.500 0.035 0.000 0.962 183 K HN 0.401 nan 8.250 nan 0.000 0.474 184 L N 3.531 124.782 121.223 0.048 0.000 2.485 184 L HA -0.062 4.275 4.340 -0.006 0.000 0.275 184 L C 1.946 178.754 176.870 -0.104 0.000 1.207 184 L CA 0.159 54.991 54.840 -0.014 0.000 0.855 184 L CB 0.230 42.241 42.059 -0.081 0.000 1.114 184 L HN 0.744 nan 8.230 nan 0.000 0.485 185 N N 1.179 119.799 118.700 -0.134 0.000 2.424 185 N HA -0.033 4.703 4.740 -0.006 0.000 0.178 185 N C 0.051 175.215 175.510 -0.576 0.000 1.060 185 N CA 0.211 53.091 53.050 -0.283 0.000 0.901 185 N CB 0.439 38.795 38.487 -0.217 0.000 0.979 185 N HN 0.569 nan 8.380 nan 0.000 0.451 186 H N 0.039 119.001 119.070 -0.180 0.000 3.046 186 H HA 0.190 4.742 4.556 -0.006 0.000 0.361 186 H C -1.328 173.712 175.328 -0.481 0.000 1.235 186 H CA -0.636 55.262 56.048 -0.251 0.000 1.146 186 H CB 1.862 31.515 29.762 -0.182 0.000 1.859 186 H HN 0.087 nan 8.280 nan 0.000 0.548 187 D N 2.549 122.679 120.400 -0.450 0.000 2.767 187 D HA 0.139 4.775 4.640 -0.006 0.000 0.241 187 D C 0.569 176.442 176.300 -0.712 0.000 1.187 187 D CA 0.102 53.445 54.000 -1.095 0.000 0.999 187 D CB 0.894 41.136 40.800 -0.930 0.000 1.042 187 D HN 0.202 nan 8.370 nan 0.000 0.510 188 L N -0.273 120.612 121.223 -0.563 0.000 3.610 188 L HA 0.396 4.732 4.340 -0.006 0.000 0.178 188 L C 0.146 176.994 176.870 -0.038 0.000 1.158 188 L CA 0.417 55.164 54.840 -0.156 0.000 0.852 188 L CB -0.189 41.794 42.059 -0.127 0.000 1.595 188 L HN 0.046 nan 8.230 nan 0.000 0.621 189 M N -1.572 117.995 119.600 -0.056 0.000 2.527 189 M HA 0.186 4.662 4.480 -0.006 0.000 0.283 189 M C -1.296 174.976 176.300 -0.047 0.000 1.188 189 M CA -0.227 55.089 55.300 0.026 0.000 0.941 189 M CB 1.047 33.691 32.600 0.072 0.000 1.498 189 M HN 0.122 nan 8.290 nan 0.000 0.510 190 W N 2.541 123.957 121.300 0.192 0.000 2.072 190 W HA 0.241 4.899 4.660 -0.003 0.000 0.413 190 W C -0.273 176.309 176.519 0.106 0.000 0.865 190 W CA -0.360 57.102 57.345 0.195 0.000 1.579 190 W CB -0.234 29.392 29.460 0.278 0.000 1.720 190 W HN 0.322 nan 8.180 nan 0.000 0.301 191 Q N 0.554 120.460 119.800 0.176 0.000 2.345 191 Q HA 0.822 5.158 4.340 -0.006 0.000 0.268 191 Q C -1.440 174.607 176.000 0.079 0.000 1.054 191 Q CA -1.260 54.613 55.803 0.116 0.000 0.835 191 Q CB 2.929 31.718 28.738 0.085 0.000 1.339 191 Q HN 0.116 nan 8.270 nan 0.000 0.447 192 V N 1.034 120.988 119.914 0.067 0.000 2.969 192 V HA 0.229 4.346 4.120 -0.006 0.000 0.304 192 V C -1.712 174.399 176.094 0.028 0.000 1.192 192 V CA -0.715 61.616 62.300 0.052 0.000 0.962 192 V CB 2.362 34.247 31.823 0.103 0.000 1.045 192 V HN 0.880 nan 8.190 nan 0.000 0.428 193 D N 5.292 125.700 120.400 0.013 0.000 2.417 193 D HA 0.514 5.151 4.640 -0.006 0.000 0.250 193 D C -0.506 175.801 176.300 0.012 0.000 1.166 193 D CA 0.905 54.906 54.000 0.003 0.000 0.881 193 D CB 0.693 41.487 40.800 -0.010 0.000 1.164 193 D HN 0.498 nan 8.370 nan 0.000 0.467 194 L N 2.395 123.612 121.223 -0.011 0.000 2.482 194 L HA 0.272 4.608 4.340 -0.006 0.000 0.263 194 L C -0.134 176.691 176.870 -0.076 0.000 0.957 194 L CA -1.073 53.761 54.840 -0.010 0.000 0.836 194 L CB 2.310 44.385 42.059 0.027 0.000 1.324 194 L HN 0.114 nan 8.230 nan 0.000 0.406 198 H N 6.883 125.977 119.070 0.039 0.000 2.529 198 H HA 0.823 5.375 4.556 -0.006 0.000 0.348 198 H C -0.780 174.836 175.328 0.480 0.000 1.079 198 H CA -0.403 55.792 56.048 0.246 0.000 1.198 198 H CB 1.572 31.402 29.762 0.113 0.000 1.521 198 H HN 0.583 nan 8.280 nan 0.000 0.514 206 S N 4.157 119.837 115.700 -0.033 0.000 2.588 206 S HA 0.899 5.365 4.470 -0.006 0.000 0.275 206 S C -0.877 173.780 174.600 0.095 0.000 1.130 206 S CA -0.251 57.943 58.200 -0.011 0.000 0.855 206 S CB 2.179 65.135 63.200 -0.408 0.000 1.116 206 S HN 1.682 nan 8.310 nan 0.000 0.472 207 S N 0.822 116.503 115.700 -0.032 0.000 2.733 207 S HA 0.478 4.944 4.470 -0.006 0.000 0.294 207 S C -1.201 173.302 174.600 -0.162 0.000 1.149 207 S CA -0.769 57.408 58.200 -0.038 0.000 1.034 207 S CB 0.506 63.711 63.200 0.008 0.000 1.015 207 S HN 0.692 nan 8.310 nan 0.000 0.486 208 K N 2.703 123.051 120.400 -0.087 0.000 2.118 208 K HA 0.334 4.650 4.320 -0.006 0.000 0.267 208 K C -0.137 176.437 176.600 -0.044 0.000 0.991 208 K CA -0.791 55.455 56.287 -0.068 0.000 0.916 208 K CB 0.744 33.228 32.500 -0.027 0.000 1.041 208 K HN 0.750 nan 8.250 nan 0.000 0.455 209 K N 0.411 120.788 120.400 -0.039 0.000 3.278 209 K HA -0.240 4.077 4.320 -0.006 0.000 0.270 209 K C -0.908 175.680 176.600 -0.020 0.000 0.955 209 K CA 0.254 56.527 56.287 -0.024 0.000 0.723 209 K CB -1.049 31.445 32.500 -0.010 0.000 1.382 209 K HN 0.790 nan 8.250 nan 0.000 0.461 210 A N 1.595 124.384 122.820 -0.052 0.000 2.316 210 A HA 0.242 4.559 4.320 -0.006 0.000 0.284 210 A C 0.135 177.736 177.584 0.028 0.000 1.115 210 A CA -0.454 51.578 52.037 -0.009 0.000 0.812 210 A CB 0.492 19.408 19.000 -0.140 0.000 1.064 210 A HN 0.579 nan 8.150 nan 0.000 0.489 211 N N 1.730 120.486 118.700 0.094 0.000 2.439 211 N HA 0.301 5.037 4.740 -0.006 0.000 0.243 211 N C -0.658 174.931 175.510 0.131 0.000 1.088 211 N CA -0.210 52.894 53.050 0.091 0.000 0.940 211 N CB 0.634 39.175 38.487 0.088 0.000 1.180 211 N HN 0.548 nan 8.380 nan 0.000 0.505 212 V N 4.520 124.486 119.914 0.087 0.000 2.398 212 V HA 0.533 4.649 4.120 -0.006 0.000 0.286 212 V C -0.276 175.848 176.094 0.051 0.000 1.026 212 V CA -0.669 61.682 62.300 0.086 0.000 0.868 212 V CB 0.980 32.817 31.823 0.025 0.000 0.982 212 V HN 0.417 nan 8.190 nan 0.000 0.443 213 I N 5.924 126.530 120.570 0.060 0.000 2.437 213 I HA 0.422 4.588 4.170 -0.006 0.000 0.298 213 I C -0.520 175.633 176.117 0.060 0.000 0.984 213 I CA -0.718 60.630 61.300 0.081 0.000 1.214 213 I CB 1.854 39.904 38.000 0.082 0.000 1.365 213 I HN 0.500 nan 8.210 nan 0.000 0.469 214 L N 5.502 126.804 121.223 0.132 0.000 2.265 214 L HA 0.357 4.693 4.340 -0.006 0.000 0.288 214 L C -0.336 176.624 176.870 0.150 0.000 1.058 214 L CA 0.221 55.143 54.840 0.138 0.000 0.809 214 L CB 0.534 42.739 42.059 0.242 0.000 1.179 214 L HN 0.479 nan 8.230 nan 0.000 0.429 215 D N 0.683 121.149 120.400 0.109 0.000 2.620 215 D HA 0.180 4.816 4.640 -0.006 0.000 0.252 215 D C 0.669 177.038 176.300 0.116 0.000 1.207 215 D CA -0.226 53.834 54.000 0.101 0.000 0.884 215 D CB 1.789 42.650 40.800 0.102 0.000 1.262 215 D HN 0.488 nan 8.370 nan 0.000 0.552 216 S N 1.900 117.671 115.700 0.118 0.000 2.489 216 S HA -0.002 4.464 4.470 -0.006 0.000 0.228 216 S C 1.596 176.247 174.600 0.086 0.000 0.995 216 S CA 0.504 58.762 58.200 0.096 0.000 0.934 216 S CB 0.204 63.441 63.200 0.062 0.000 0.771 216 S HN 0.405 nan 8.310 nan 0.000 0.522 217 A N 1.114 124.024 122.820 0.150 0.000 2.278 217 A HA 0.365 4.681 4.320 -0.006 0.000 0.212 217 A C 0.684 178.276 177.584 0.013 0.000 1.213 217 A CA -0.047 52.009 52.037 0.032 0.000 0.840 217 A CB -0.257 18.709 19.000 -0.056 0.000 0.866 217 A HN 0.399 nan 8.150 nan 0.000 0.489 218 T N 0.434 115.022 114.554 0.057 0.000 2.794 218 T HA 0.339 4.686 4.350 -0.006 0.000 0.280 218 T C 1.069 175.804 174.700 0.059 0.000 0.987 218 T CA 0.209 62.337 62.100 0.047 0.000 0.993 218 T CB 1.591 70.497 68.868 0.063 0.000 0.939 218 T HN 0.344 nan 8.240 nan 0.000 0.449 219 S N 1.485 117.216 115.700 0.051 0.000 2.605 219 S HA 0.334 4.800 4.470 -0.006 0.000 0.217 219 S C 0.380 175.034 174.600 0.091 0.000 0.958 219 S CA -0.373 57.869 58.200 0.070 0.000 0.919 219 S CB -0.007 63.229 63.200 0.060 0.000 0.780 219 S HN 0.456 nan 8.310 nan 0.000 0.507 220 V N 1.114 121.084 119.914 0.093 0.000 3.130 220 V HA 0.512 4.628 4.120 -0.006 0.000 0.310 220 V C -1.373 174.794 176.094 0.121 0.000 1.158 220 V CA -1.284 61.083 62.300 0.112 0.000 1.029 220 V CB 2.103 33.980 31.823 0.090 0.000 1.057 220 V HN 0.300 nan 8.190 nan 0.000 0.436 221 I N 1.986 122.645 120.570 0.147 0.000 2.428 221 I HA 0.476 4.642 4.170 -0.006 0.000 0.296 221 I C 0.318 176.512 176.117 0.129 0.000 0.985 221 I CA 0.046 61.442 61.300 0.160 0.000 1.260 221 I CB 1.389 39.519 38.000 0.216 0.000 1.389 221 I HN 0.560 nan 8.210 nan 0.000 0.484 222 T N 5.155 119.776 114.554 0.111 0.000 2.856 222 T HA 0.702 5.049 4.350 -0.006 0.000 0.283 222 T C -0.444 174.220 174.700 -0.059 0.000 1.008 222 T CA -0.443 61.664 62.100 0.011 0.000 0.997 222 T CB 2.206 71.057 68.868 -0.029 0.000 0.992 222 T HN 0.298 nan 8.240 nan 0.000 0.454 223 V N 4.689 124.476 119.914 -0.212 0.000 2.888 223 V HA 0.432 4.548 4.120 -0.006 0.000 0.309 223 V C -2.473 173.364 176.094 -0.429 0.000 1.114 223 V CA -2.290 59.730 62.300 -0.466 0.000 0.940 223 V CB 2.616 34.364 31.823 -0.125 0.000 1.021 223 V HN 0.657 nan 8.190 nan 0.000 0.426 224 P HA 0.138 nan 4.420 nan 0.000 0.267 224 P C 0.922 178.179 177.300 -0.072 0.000 1.200 224 P CA 0.236 63.154 63.100 -0.303 0.000 0.772 224 P CB 0.496 32.007 31.700 -0.316 0.000 0.855 225 T N 0.511 115.040 114.554 -0.043 0.000 2.699 225 T HA -0.218 4.128 4.350 -0.006 0.000 0.268 225 T C 1.546 176.313 174.700 0.112 0.000 1.036 225 T CA 1.701 63.826 62.100 0.041 0.000 1.147 225 T CB -0.439 68.436 68.868 0.010 0.000 0.862 225 T HN 0.497 nan 8.240 nan 0.000 0.446 226 E N 0.806 121.047 120.200 0.068 0.000 2.031 226 E HA -0.089 4.257 4.350 -0.006 0.000 0.193 226 E C 1.738 178.392 176.600 0.089 0.000 0.994 226 E CA 1.115 57.555 56.400 0.067 0.000 0.800 226 E CB -0.657 29.071 29.700 0.047 0.000 0.752 226 E HN 0.513 nan 8.360 nan 0.000 0.447 227 F N -0.547 119.372 119.950 -0.051 0.000 2.202 227 F HA -0.131 4.393 4.527 -0.006 0.000 0.301 227 F C 1.921 177.697 175.800 -0.042 0.000 1.082 227 F CA 1.375 59.325 58.000 -0.083 0.000 1.313 227 F CB -0.213 38.686 39.000 -0.169 0.000 1.024 227 F HN 0.153 nan 8.300 nan 0.000 0.495 228 F N 0.874 120.845 119.950 0.034 0.000 2.149 228 F HA -0.135 4.388 4.527 -0.006 0.000 0.294 228 F C 2.201 178.021 175.800 0.034 0.000 1.095 228 F CA 1.475 59.485 58.000 0.017 0.000 1.276 228 F CB -0.626 38.370 39.000 -0.007 0.000 1.023 228 F HN -0.163 nan 8.300 nan 0.000 0.480 229 N N 0.408 119.179 118.700 0.118 0.000 2.223 229 N HA -0.177 4.560 4.740 -0.006 0.000 0.185 229 N C 1.723 177.175 175.510 -0.096 0.000 1.016 229 N CA 1.283 54.338 53.050 0.009 0.000 0.863 229 N CB -0.477 38.046 38.487 0.060 0.000 0.983 229 N HN 0.515 nan 8.380 nan 0.000 0.429 230 Q N -0.705 119.030 119.800 -0.109 0.000 2.123 230 Q HA -0.024 4.312 4.340 -0.006 0.000 0.199 230 Q C 1.661 177.549 176.000 -0.186 0.000 0.966 230 Q CA 0.707 56.415 55.803 -0.158 0.000 0.845 230 Q CB -0.095 28.523 28.738 -0.200 0.000 0.907 230 Q HN 0.343 nan 8.270 nan 0.000 0.439 231 F N 0.298 120.024 119.950 -0.373 0.000 2.060 231 F HA -0.192 4.332 4.527 -0.006 0.000 0.295 231 F C 1.977 177.571 175.800 -0.344 0.000 1.120 231 F CA 1.097 58.892 58.000 -0.341 0.000 1.205 231 F CB -0.367 38.428 39.000 -0.342 0.000 0.986 231 F HN -0.226 nan 8.300 nan 0.000 0.470 232 V N 0.340 120.000 119.914 -0.424 0.000 2.392 232 V HA -0.218 3.899 4.120 -0.006 0.000 0.249 232 V C 0.957 176.821 176.094 -0.384 0.000 1.059 232 V CA 1.332 63.326 62.300 -0.510 0.000 1.051 232 V CB -0.726 30.745 31.823 -0.588 0.000 0.658 232 V HN 0.208 nan 8.190 nan 0.000 0.455 233 E N 0.314 120.340 120.200 -0.289 0.000 2.417 233 E HA 0.037 4.383 4.350 -0.006 0.000 0.261 233 E C 0.850 177.304 176.600 -0.244 0.000 1.000 233 E CA 0.482 56.748 56.400 -0.223 0.000 0.919 233 E CB 0.657 30.263 29.700 -0.158 0.000 0.955 233 E HN 0.344 nan 8.360 nan 0.000 0.455 234 S N 1.990 117.560 115.700 -0.215 0.000 3.682 234 S HA -0.263 4.204 4.470 -0.006 0.000 0.354 234 S C 0.269 174.730 174.600 -0.231 0.000 1.034 234 S CA 0.806 58.893 58.200 -0.188 0.000 1.084 234 S CB -0.936 62.179 63.200 -0.143 0.000 0.903 234 S HN 0.684 nan 8.310 nan 0.000 0.470 235 A N 0.027 122.670 122.820 -0.295 0.000 2.600 235 A HA 0.701 5.017 4.320 -0.006 0.000 0.252 235 A C 1.032 178.485 177.584 -0.219 0.000 1.200 235 A CA 1.266 53.111 52.037 -0.319 0.000 0.981 235 A CB 0.203 18.843 19.000 -0.601 0.000 1.207 235 A HN 1.607 nan 8.150 nan 0.000 0.577 236 S N -0.482 115.084 115.700 -0.223 0.000 3.521 236 S HA -0.147 4.319 4.470 -0.006 0.000 0.362 236 S C 0.301 174.826 174.600 -0.125 0.000 1.044 236 S CA 0.596 58.667 58.200 -0.215 0.000 1.091 236 S CB -1.901 61.281 63.200 -0.030 0.000 0.908 236 S HN 0.790 nan 8.310 nan 0.000 0.473 237 V N 1.341 121.152 119.914 -0.171 0.000 2.811 237 V HA 0.397 4.513 4.120 -0.006 0.000 0.302 237 V C 0.201 176.244 176.094 -0.086 0.000 1.063 237 V CA 0.322 62.619 62.300 -0.005 0.000 1.088 237 V CB 0.844 32.636 31.823 -0.051 0.000 0.982 237 V HN 0.400 nan 8.190 nan 0.000 0.485 238 F N 4.026 124.045 119.950 0.114 0.000 2.375 238 F HA 0.458 4.981 4.527 -0.006 0.000 0.361 238 F C 0.237 176.189 175.800 0.254 0.000 1.117 238 F CA -0.856 57.228 58.000 0.141 0.000 1.037 238 F CB 1.426 40.489 39.000 0.105 0.000 1.192 238 F HN 0.294 nan 8.300 nan 0.000 0.452 239 K N 2.193 122.820 120.400 0.377 0.000 2.322 239 K HA 0.443 4.760 4.320 -0.006 0.000 0.283 239 K C -0.066 176.696 176.600 0.271 0.000 1.042 239 K CA 0.087 56.621 56.287 0.411 0.000 0.958 239 K CB 1.257 33.989 32.500 0.386 0.000 0.984 239 K HN 0.506 nan 8.250 nan 0.000 0.473 240 V N 4.186 124.218 119.914 0.196 0.000 3.188 240 V HA 0.192 4.308 4.120 -0.006 0.000 0.258 240 V C -2.095 174.065 176.094 0.111 0.000 1.702 240 V CA -0.275 62.120 62.300 0.159 0.000 1.020 240 V CB -0.043 31.884 31.823 0.174 0.000 0.884 240 V HN 0.997 nan 8.190 nan 0.000 0.399 241 P HA 0.067 nan 4.420 nan 0.000 0.269 241 P C 0.296 177.672 177.300 0.128 0.000 1.217 241 P CA 0.161 63.315 63.100 0.090 0.000 0.783 241 P CB 0.465 32.161 31.700 -0.006 0.000 0.898 242 F N 0.322 120.267 119.950 -0.008 0.000 2.771 242 F HA -0.140 4.384 4.527 -0.006 0.000 0.299 242 F C 2.203 177.990 175.800 -0.022 0.000 1.177 242 F CA 0.741 58.736 58.000 -0.009 0.000 1.450 242 F CB -0.516 38.482 39.000 -0.004 0.000 1.114 242 F HN 0.265 nan 8.300 nan 0.000 0.587 243 S N 0.760 116.383 115.700 -0.129 0.000 2.100 243 S HA -0.294 4.173 4.470 -0.006 0.000 0.516 243 S C 1.345 175.637 174.600 -0.514 0.000 0.932 243 S CA 1.645 59.649 58.200 -0.326 0.000 3.200 243 S CB -0.792 62.288 63.200 -0.200 0.000 2.242 243 S HN 0.399 nan 8.310 nan 0.000 0.513 244 L N -3.055 118.003 121.223 -0.275 0.000 6.285 244 L HA -0.220 4.116 4.340 -0.006 0.000 0.053 244 L C 0.167 177.172 176.870 0.225 0.000 3.010 244 L CA 0.954 55.756 54.840 -0.063 0.000 1.192 244 L CB -1.050 41.009 42.059 -0.000 0.000 3.164 244 L HN 0.542 nan 8.230 nan 0.000 1.161 245 Y N -0.446 119.991 120.300 0.228 0.000 2.719 245 Y HA 0.691 5.237 4.550 -0.006 0.000 0.335 245 Y C 0.241 176.266 175.900 0.208 0.000 1.198 245 Y CA -0.951 57.284 58.100 0.226 0.000 1.274 245 Y CB 0.778 39.402 38.460 0.273 0.000 1.500 245 Y HN 0.035 nan 8.280 nan 0.000 0.616 246 V N -0.794 119.357 119.914 0.394 0.000 2.864 246 V HA 0.774 4.890 4.120 -0.006 0.000 0.314 246 V C -0.359 175.903 176.094 0.280 0.000 1.073 246 V CA -0.591 61.873 62.300 0.273 0.000 0.956 246 V CB 1.334 33.272 31.823 0.191 0.000 1.023 246 V HN 0.856 nan 8.190 nan 0.000 0.435 247 T N 0.514 115.190 114.554 0.203 0.000 2.661 247 T HA 0.416 4.763 4.350 -0.006 0.000 0.305 247 T C -0.596 174.166 174.700 0.104 0.000 1.441 247 T CA -0.151 62.060 62.100 0.184 0.000 0.999 247 T CB 1.876 70.869 68.868 0.209 0.000 1.650 247 T HN 0.839 nan 8.240 nan 0.000 0.489 248 T N 1.422 116.028 114.554 0.087 0.000 2.910 248 T HA 0.269 4.615 4.350 -0.006 0.000 0.293 248 T C 1.344 176.071 174.700 0.045 0.000 1.015 248 T CA -0.527 61.602 62.100 0.049 0.000 1.094 248 T CB 0.606 69.498 68.868 0.040 0.000 0.968 248 T HN 0.745 nan 8.240 nan 0.000 0.521 249 c N 2.044 120.659 118.600 0.027 0.000 2.500 249 c HA 0.174 4.740 4.570 -0.006 0.000 0.279 249 c C 2.343 176.433 174.090 -0.000 0.000 1.288 249 c CA 0.217 56.554 56.329 0.013 0.000 1.710 249 c CB -1.039 41.477 42.510 0.009 0.000 2.052 249 c HN 1.041 nan 8.230 nan 0.000 0.488 250 G N 1.343 110.145 108.800 0.003 0.000 3.574 250 G HA2 0.140 4.097 3.960 -0.006 0.000 0.262 250 G HA3 0.140 4.097 3.960 -0.006 0.000 0.262 250 G C 0.023 174.927 174.900 0.007 0.000 1.231 250 G CA -0.164 44.936 45.100 -0.000 0.000 1.608 250 G HN 0.658 nan 8.290 nan 0.000 0.628 254 K N 0.269 120.679 120.400 0.015 0.000 2.603 254 K HA 0.322 4.639 4.320 -0.006 0.000 0.216 254 K C 0.079 176.679 176.600 -0.001 0.000 1.562 254 K CA -0.279 56.008 56.287 0.000 0.000 1.012 254 K CB 0.808 33.303 32.500 -0.010 0.000 1.280 254 K HN 0.400 nan 8.250 nan 0.000 0.620 255 L N 4.514 125.759 121.223 0.037 0.000 2.380 255 L HA 0.234 4.570 4.340 -0.006 0.000 0.273 255 L C -2.010 174.947 176.870 0.144 0.000 1.138 255 L CA -1.615 53.285 54.840 0.101 0.000 0.832 255 L CB 0.256 42.424 42.059 0.182 0.000 1.124 255 L HN -0.044 nan 8.230 nan 0.000 0.454 256 P HA 0.198 nan 4.420 nan 0.000 0.279 256 P C -0.797 176.636 177.300 0.223 0.000 1.252 256 P CA -0.564 62.645 63.100 0.182 0.000 0.811 256 P CB 0.849 32.667 31.700 0.195 0.000 1.035 257 T N 1.994 116.632 114.554 0.140 0.000 2.884 257 T HA 0.212 4.558 4.350 -0.006 0.000 0.298 257 T C 0.341 175.065 174.700 0.039 0.000 0.998 257 T CA -0.141 62.036 62.100 0.129 0.000 1.124 257 T CB -0.096 68.826 68.868 0.090 0.000 0.931 257 T HN 0.133 nan 8.240 nan 0.000 0.531 258 L N 3.909 125.122 121.223 -0.017 0.000 2.319 258 L HA 0.291 4.627 4.340 -0.006 0.000 0.280 258 L C 0.647 177.536 176.870 0.031 0.000 1.099 258 L CA 0.359 55.047 54.840 -0.254 0.000 0.828 258 L CB 0.185 42.045 42.059 -0.331 0.000 1.150 258 L HN 0.653 nan 8.230 nan 0.000 0.442 259 E N 3.759 123.957 120.200 -0.004 0.000 2.185 259 E HA 0.311 4.657 4.350 -0.006 0.000 0.261 259 E C -1.500 175.086 176.600 -0.023 0.000 0.879 259 E CA -0.422 56.027 56.400 0.083 0.000 0.756 259 E CB 1.248 30.979 29.700 0.051 0.000 1.152 259 E HN 0.359 nan 8.360 nan 0.000 0.416 260 Y N 3.031 123.381 120.300 0.083 0.000 2.478 260 Y HA 0.257 4.804 4.550 -0.006 0.000 0.329 260 Y C 0.193 176.113 175.900 0.034 0.000 0.967 260 Y CA -1.095 57.020 58.100 0.026 0.000 1.255 260 Y CB 0.800 39.233 38.460 -0.045 0.000 1.103 260 Y HN 0.264 nan 8.280 nan 0.000 0.497 261 R N 1.282 121.846 120.500 0.106 0.000 2.338 261 R HA 0.615 4.951 4.340 -0.006 0.000 0.317 261 R C -0.348 175.976 176.300 0.041 0.000 0.968 261 R CA -0.584 55.535 56.100 0.031 0.000 0.849 261 R CB 1.440 31.737 30.300 -0.006 0.000 1.128 261 R HN 0.602 nan 8.270 nan 0.000 0.448 262 S N 2.026 117.739 115.700 0.021 0.000 2.730 262 S HA 0.388 4.854 4.470 -0.006 0.000 0.284 262 S C -1.398 173.209 174.600 0.010 0.000 1.153 262 S CA -1.285 56.942 58.200 0.045 0.000 0.995 262 S CB 1.349 64.615 63.200 0.110 0.000 1.058 262 S HN 0.509 nan 8.310 nan 0.000 0.552 263 P HA -0.041 nan 4.420 nan 0.000 0.221 263 P C 0.392 177.693 177.300 0.002 0.000 1.145 263 P CA 1.120 64.227 63.100 0.013 0.000 0.795 263 P CB -0.085 31.629 31.700 0.022 0.000 0.775 264 N N -0.839 117.862 118.700 0.002 0.000 2.591 264 N HA 0.038 4.775 4.740 -0.006 0.000 0.200 264 N C 0.704 176.176 175.510 -0.064 0.000 1.040 264 N CA 0.484 53.529 53.050 -0.008 0.000 0.911 264 N CB 0.274 38.780 38.487 0.033 0.000 1.259 264 N HN 0.078 nan 8.380 nan 0.000 0.438 265 K N 0.690 121.003 120.400 -0.144 0.000 2.340 265 K HA 0.466 4.782 4.320 -0.006 0.000 0.244 265 K C -1.447 174.864 176.600 -0.482 0.000 0.973 265 K CA -0.707 55.383 56.287 -0.329 0.000 0.828 265 K CB 2.473 34.698 32.500 -0.459 0.000 1.226 265 K HN -0.192 nan 8.250 nan 0.000 0.437 266 V N 4.678 124.317 119.914 -0.457 0.000 2.417 266 V HA 0.517 4.634 4.120 -0.006 0.000 0.291 266 V C -1.609 174.220 176.094 -0.441 0.000 1.024 266 V CA -0.496 61.580 62.300 -0.373 0.000 0.861 266 V CB 0.714 32.452 31.823 -0.142 0.000 0.985 266 V HN 0.681 nan 8.190 nan 0.000 0.436 267 Y N 4.456 124.759 120.300 0.005 0.000 2.335 267 Y HA 0.608 5.154 4.550 -0.006 0.000 0.339 267 Y C 0.857 176.900 175.900 0.239 0.000 0.987 267 Y CA -0.538 57.562 58.100 -0.001 0.000 1.140 267 Y CB 1.617 39.882 38.460 -0.325 0.000 1.173 267 Y HN 0.733 nan 8.280 nan 0.000 0.486 268 T N 1.371 116.186 114.554 0.434 0.000 2.885 268 T HA 0.704 5.050 4.350 -0.006 0.000 0.285 268 T C -1.222 173.688 174.700 0.349 0.000 1.019 268 T CA -0.842 61.459 62.100 0.336 0.000 1.010 268 T CB 1.360 70.343 68.868 0.191 0.000 1.022 268 T HN 0.303 nan 8.240 nan 0.000 0.466 269 L N 3.080 124.490 121.223 0.312 0.000 2.342 269 L HA 0.478 4.814 4.340 -0.006 0.000 0.276 269 L C -0.000 177.025 176.870 0.258 0.000 0.997 269 L CA -0.513 54.504 54.840 0.296 0.000 0.838 269 L CB 1.444 43.741 42.059 0.396 0.000 1.224 269 L HN 0.749 nan 8.230 nan 0.000 0.416 270 E N 5.066 125.347 120.200 0.134 0.000 2.366 270 E HA 0.197 4.544 4.350 -0.006 0.000 0.266 270 E C -1.704 174.797 176.600 -0.166 0.000 1.051 270 E CA -1.719 54.703 56.400 0.037 0.000 0.884 270 E CB 0.550 30.244 29.700 -0.009 0.000 1.006 270 E HN 0.311 nan 8.360 nan 0.000 0.417 271 P HA -0.225 nan 4.420 nan 0.000 0.218 271 P C 1.193 178.145 177.300 -0.581 0.000 1.154 271 P CA 1.633 64.262 63.100 -0.785 0.000 0.872 271 P CB 0.232 31.750 31.700 -0.303 0.000 0.790 272 K N -0.692 119.549 120.400 -0.265 0.000 2.442 272 K HA -0.173 4.144 4.320 -0.006 0.000 0.198 272 K C 1.722 178.251 176.600 -0.118 0.000 1.044 272 K CA 1.273 57.469 56.287 -0.152 0.000 0.948 272 K CB -0.026 32.423 32.500 -0.085 0.000 0.762 272 K HN 0.229 nan 8.250 nan 0.000 0.472 273 Q N -1.416 118.307 119.800 -0.128 0.000 2.378 273 Q HA -0.024 4.312 4.340 -0.006 0.000 0.216 273 Q C 0.537 176.589 176.000 0.086 0.000 0.892 273 Q CA 0.259 56.055 55.803 -0.012 0.000 0.931 273 Q CB 0.493 29.247 28.738 0.027 0.000 1.086 273 Q HN 0.459 nan 8.270 nan 0.000 0.528 274 Y N -2.077 118.276 120.300 0.088 0.000 2.607 274 Y HA 0.518 5.064 4.550 -0.006 0.000 0.266 274 Y C -0.503 175.473 175.900 0.127 0.000 1.178 274 Y CA -0.872 57.298 58.100 0.116 0.000 1.226 274 Y CB 0.457 38.995 38.460 0.130 0.000 1.144 274 Y HN -0.151 nan 8.280 nan 0.000 0.528 275 L N 1.761 123.004 121.223 0.033 0.000 2.342 275 L HA 0.530 4.866 4.340 -0.006 0.000 0.271 275 L C -0.761 176.150 176.870 0.068 0.000 1.008 275 L CA -1.341 53.539 54.840 0.067 0.000 0.818 275 L CB 1.984 44.027 42.059 -0.027 0.000 1.296 275 L HN 0.112 nan 8.230 nan 0.000 0.427 276 E N 3.224 123.478 120.200 0.091 0.000 2.241 276 E HA 0.404 4.750 4.350 -0.006 0.000 0.263 276 E C -2.436 174.201 176.600 0.062 0.000 0.882 276 E CA -1.698 54.745 56.400 0.072 0.000 0.769 276 E CB 2.222 31.974 29.700 0.086 0.000 1.185 276 E HN 0.281 nan 8.360 nan 0.000 0.415 277 P HA -0.098 nan 4.420 nan 0.000 0.285 277 P C 1.135 178.457 177.300 0.036 0.000 1.282 277 P CA -0.092 63.029 63.100 0.035 0.000 0.778 277 P CB 0.526 32.240 31.700 0.023 0.000 1.222 278 E N 0.295 120.503 120.200 0.014 0.000 2.517 278 E HA -0.377 3.969 4.350 -0.006 0.000 0.251 278 E C 0.528 177.132 176.600 0.006 0.000 0.990 278 E CA 2.749 59.153 56.400 0.007 0.000 1.133 278 E CB -1.584 28.119 29.700 0.005 0.000 1.088 278 E HN 0.714 nan 8.360 nan 0.000 0.516 279 S N -0.762 114.940 115.700 0.002 0.000 4.186 279 S HA 0.174 4.641 4.470 -0.006 0.000 0.641 279 S C -0.089 174.513 174.600 0.003 0.000 1.048 279 S CA 0.898 59.099 58.200 0.001 0.000 1.232 279 S CB -1.127 62.075 63.200 0.003 0.000 0.329 279 S HN 1.575 nan 8.310 nan 0.000 1.773 280 A N 0.184 123.005 122.820 0.003 0.000 2.610 280 A HA 0.663 4.979 4.320 -0.006 0.000 0.291 280 A C -0.037 177.555 177.584 0.013 0.000 1.116 280 A CA -0.229 51.812 52.037 0.007 0.000 0.963 280 A CB -0.128 18.875 19.000 0.004 0.000 1.220 280 A HN 0.847 nan 8.150 nan 0.000 0.530 281 L N 0.413 121.645 121.223 0.014 0.000 2.275 281 L HA 0.483 4.819 4.340 -0.006 0.000 0.288 281 L C -0.638 176.256 176.870 0.041 0.000 1.046 281 L CA -0.300 54.555 54.840 0.025 0.000 0.805 281 L CB 1.380 43.447 42.059 0.014 0.000 1.193 281 L HN 0.349 nan 8.230 nan 0.000 0.426 282 c N 4.170 122.809 118.600 0.065 0.000 2.994 282 c HA 0.525 5.092 4.570 -0.006 0.000 0.305 282 c C -0.180 173.983 174.090 0.122 0.000 1.251 282 c CA -0.976 55.401 56.329 0.081 0.000 1.478 282 c CB 2.212 44.766 42.510 0.073 0.000 1.922 282 c HN 0.767 nan 8.230 nan 0.000 0.472 283 M N 2.983 122.662 119.600 0.131 0.000 2.268 283 M HA 0.530 5.006 4.480 -0.006 0.000 0.344 283 M C -1.280 175.155 176.300 0.225 0.000 1.106 283 M CA -0.578 54.825 55.300 0.172 0.000 1.010 283 M CB 1.113 33.795 32.600 0.137 0.000 1.649 283 M HN 0.707 nan 8.290 nan 0.000 0.443 284 L N 6.177 127.583 121.223 0.305 0.000 2.325 284 L HA 0.246 4.582 4.340 -0.006 0.000 0.284 284 L C 0.279 177.367 176.870 0.363 0.000 1.089 284 L CA 0.363 55.431 54.840 0.380 0.000 0.836 284 L CB 0.078 42.405 42.059 0.447 0.000 1.184 284 L HN 0.661 nan 8.230 nan 0.000 0.444 285 N N 5.868 124.773 118.700 0.342 0.000 2.542 285 N HA 0.191 4.927 4.740 -0.006 0.000 0.234 285 N C -0.870 174.795 175.510 0.259 0.000 1.257 285 N CA 0.341 53.557 53.050 0.276 0.000 0.883 285 N CB -0.427 38.212 38.487 0.253 0.000 1.197 285 N HN 0.520 nan 8.380 nan 0.000 0.488 286 I N -0.026 120.718 120.570 0.290 0.000 2.466 286 I HA 0.269 4.436 4.170 -0.006 0.000 0.289 286 I C -0.537 175.731 176.117 0.252 0.000 1.026 286 I CA -0.791 60.661 61.300 0.253 0.000 1.078 286 I CB 2.519 40.652 38.000 0.221 0.000 1.249 286 I HN -0.320 nan 8.210 nan 0.000 0.429 287 V N 8.369 128.319 119.914 0.058 0.000 2.604 287 V HA 0.584 4.700 4.120 -0.006 0.000 0.305 287 V C -2.269 173.594 176.094 -0.385 0.000 1.043 287 V CA -2.140 60.074 62.300 -0.143 0.000 0.888 287 V CB 2.929 34.729 31.823 -0.038 0.000 0.995 287 V HN 0.497 nan 8.190 nan 0.000 0.429 288 P HA 0.442 nan 4.420 nan 0.000 0.282 288 P C -1.033 176.105 177.300 -0.271 0.000 1.274 288 P CA 0.086 62.846 63.100 -0.566 0.000 0.770 288 P CB 0.794 32.063 31.700 -0.718 0.000 0.867 289 I N 2.994 123.442 120.570 -0.204 0.000 2.644 289 I HA 0.231 4.397 4.170 -0.006 0.000 0.291 289 I C -0.709 175.317 176.117 -0.152 0.000 1.180 289 I CA -0.568 60.645 61.300 -0.144 0.000 1.040 289 I CB 2.906 40.839 38.000 -0.112 0.000 1.255 289 I HN 0.146 nan 8.210 nan 0.000 0.422 290 D N 7.802 128.133 120.400 -0.114 0.000 2.460 290 D HA 0.296 4.932 4.640 -0.006 0.000 0.232 290 D C 0.425 176.678 176.300 -0.079 0.000 1.079 290 D CA -0.350 53.584 54.000 -0.109 0.000 0.864 290 D CB 2.327 43.077 40.800 -0.084 0.000 1.048 290 D HN 0.213 nan 8.370 nan 0.000 0.523 291 L N 1.406 122.582 121.223 -0.079 0.000 2.051 291 L HA 0.122 4.458 4.340 -0.006 0.000 0.202 291 L C 1.247 178.092 176.870 -0.041 0.000 1.097 291 L CA 1.107 55.918 54.840 -0.048 0.000 0.762 291 L CB -0.418 41.620 42.059 -0.036 0.000 0.913 291 L HN 0.425 nan 8.230 nan 0.000 0.447 297 N N 2.703 121.381 118.700 -0.037 0.000 2.771 297 N HA -0.110 4.626 4.740 -0.006 0.000 0.249 297 N C -1.571 173.956 175.510 0.028 0.000 1.069 297 N CA 1.365 54.409 53.050 -0.009 0.000 0.688 297 N CB -0.388 38.123 38.487 0.040 0.000 0.928 297 N HN 0.608 nan 8.380 nan 0.000 0.551 298 T N 1.416 115.916 114.554 -0.090 0.000 2.824 298 T HA 0.621 4.967 4.350 -0.006 0.000 0.282 298 T C -0.544 174.044 174.700 -0.187 0.000 0.993 298 T CA -0.256 61.831 62.100 -0.022 0.000 0.967 298 T CB 1.036 69.888 68.868 -0.027 0.000 0.960 298 T HN 0.149 nan 8.240 nan 0.000 0.441 299 F N 1.366 121.269 119.950 -0.078 0.000 2.522 299 F HA 0.675 5.198 4.527 -0.007 0.000 0.324 299 F C -0.138 175.640 175.800 -0.036 0.000 1.077 299 F CA -1.100 56.860 58.000 -0.067 0.000 0.944 299 F CB 1.686 40.662 39.000 -0.040 0.000 1.175 299 F HN 0.182 nan 8.300 nan 0.000 0.468 300 V N 4.028 124.018 119.914 0.126 0.000 2.448 300 V HA 0.398 4.515 4.120 -0.006 0.000 0.295 300 V C -0.362 175.750 176.094 0.030 0.000 1.025 300 V CA -0.828 61.509 62.300 0.062 0.000 0.859 300 V CB 1.763 33.611 31.823 0.041 0.000 0.988 300 V HN 0.515 nan 8.190 nan 0.000 0.431 301 L N 4.851 126.030 121.223 -0.073 0.000 2.255 301 L HA 0.656 4.993 4.340 -0.006 0.000 0.289 301 L C 0.934 177.812 176.870 0.013 0.000 1.046 301 L CA 0.073 54.816 54.840 -0.162 0.000 0.816 301 L CB 1.010 42.701 42.059 -0.614 0.000 1.197 301 L HN 0.832 nan 8.230 nan 0.000 0.427 302 G N 1.203 110.057 108.800 0.089 0.000 2.736 302 G HA2 0.150 4.106 3.960 -0.006 0.000 0.229 302 G HA3 0.150 4.106 3.960 -0.006 0.000 0.229 302 G C 0.227 175.225 174.900 0.163 0.000 1.380 302 G CA -0.214 44.957 45.100 0.119 0.000 1.040 302 G HN 0.514 nan 8.290 nan 0.000 0.568 303 D N 0.512 120.989 120.400 0.129 0.000 2.133 303 D HA -0.078 4.559 4.640 -0.006 0.000 0.195 303 D C -0.132 176.244 176.300 0.126 0.000 0.997 303 D CA 1.359 55.427 54.000 0.113 0.000 0.840 303 D CB -1.040 39.808 40.800 0.080 0.000 0.947 303 D HN 0.098 nan 8.370 nan 0.000 0.452 304 P HA -0.181 nan 4.420 nan 0.000 0.217 304 P C 1.545 178.956 177.300 0.185 0.000 1.151 304 P CA 0.982 64.179 63.100 0.162 0.000 0.849 304 P CB -0.174 31.653 31.700 0.211 0.000 0.787 305 F N -0.818 119.181 119.950 0.082 0.000 2.187 305 F HA 0.026 4.549 4.527 -0.006 0.000 0.295 305 F C 2.349 178.229 175.800 0.134 0.000 1.091 305 F CA 1.203 59.262 58.000 0.098 0.000 1.308 305 F CB -0.564 38.432 39.000 -0.006 0.000 1.030 305 F HN -0.296 nan 8.300 nan 0.000 0.487 306 M N -0.310 119.423 119.600 0.222 0.000 2.460 306 M HA -0.113 4.364 4.480 -0.006 0.000 0.263 306 M C 2.084 178.367 176.300 -0.029 0.000 1.071 306 M CA 1.118 56.484 55.300 0.110 0.000 1.096 306 M CB -0.176 32.512 32.600 0.147 0.000 1.408 306 M HN 0.027 nan 8.290 nan 0.000 0.463 307 R N -0.245 120.226 120.500 -0.048 0.000 2.200 307 R HA -0.058 4.279 4.340 -0.006 0.000 0.208 307 R C 2.068 178.277 176.300 -0.152 0.000 1.033 307 R CA 0.900 56.939 56.100 -0.101 0.000 1.000 307 R CB 0.173 30.441 30.300 -0.054 0.000 0.906 307 R HN 0.233 nan 8.270 nan 0.000 0.462 308 K N -0.888 119.374 120.400 -0.230 0.000 2.202 308 K HA 0.007 4.323 4.320 -0.006 0.000 0.201 308 K C -0.524 175.742 176.600 -0.556 0.000 1.051 308 K CA 0.623 56.657 56.287 -0.421 0.000 0.977 308 K CB 0.405 32.554 32.500 -0.584 0.000 0.792 308 K HN -0.022 nan 8.250 nan 0.000 0.469 309 Y N 0.033 120.168 120.300 -0.276 0.000 2.335 309 Y HA 0.222 4.768 4.550 -0.006 0.000 0.338 309 Y C -0.324 175.570 175.900 -0.010 0.000 0.977 309 Y CA -1.456 56.541 58.100 -0.173 0.000 1.114 309 Y CB 0.851 39.066 38.460 -0.407 0.000 1.182 309 Y HN -0.091 nan 8.280 nan 0.000 0.463 310 F N 3.932 123.947 119.950 0.109 0.000 2.572 310 F HA 0.324 4.847 4.527 -0.005 0.000 0.370 310 F C 0.306 176.074 175.800 -0.053 0.000 1.103 310 F CA -0.138 57.910 58.000 0.081 0.000 1.286 310 F CB 0.495 39.603 39.000 0.180 0.000 1.105 310 F HN 0.511 nan 8.300 nan 0.000 0.583 311 T N 3.977 118.043 114.554 -0.814 0.000 2.848 311 T HA 0.688 5.035 4.350 -0.006 0.000 0.285 311 T C -1.009 172.924 174.700 -1.279 0.000 0.995 311 T CA -0.907 60.641 62.100 -0.919 0.000 0.970 311 T CB 1.237 69.750 68.868 -0.592 0.000 0.976 311 T HN 0.436 nan 8.240 nan 0.000 0.441 312 V N 3.243 122.369 119.914 -1.313 0.000 2.495 312 V HA 0.456 4.573 4.120 -0.006 0.000 0.298 312 V C -1.360 173.989 176.094 -1.241 0.000 1.031 312 V CA -0.972 60.713 62.300 -1.025 0.000 0.871 312 V CB 1.130 32.593 31.823 -0.601 0.000 0.988 312 V HN 0.918 nan 8.190 nan 0.000 0.432 313 Y N 2.056 121.737 120.300 -1.032 0.000 2.464 313 Y HA 0.470 5.016 4.550 -0.007 0.000 0.326 313 Y C 0.034 175.420 175.900 -0.856 0.000 0.969 313 Y CA -0.988 56.245 58.100 -1.446 0.000 1.270 313 Y CB 1.113 38.007 38.460 -2.611 0.000 1.103 313 Y HN 0.534 nan 8.280 nan 0.000 0.491 314 D N 2.401 122.674 120.400 -0.211 0.000 2.443 314 D HA 0.129 4.766 4.640 -0.006 0.000 0.221 314 D C 0.194 176.638 176.300 0.240 0.000 1.097 314 D CA -0.213 53.808 54.000 0.036 0.000 0.865 314 D CB 0.482 41.295 40.800 0.023 0.000 1.034 314 D HN 0.522 nan 8.370 nan 0.000 0.511 315 Y N 1.624 122.045 120.300 0.202 0.000 2.200 315 Y HA -0.143 4.403 4.550 -0.007 0.000 0.290 315 Y C 2.020 177.904 175.900 -0.028 0.000 1.137 315 Y CA 0.842 58.943 58.100 0.002 0.000 1.163 315 Y CB 0.306 38.653 38.460 -0.189 0.000 0.988 315 Y HN 0.391 nan 8.280 nan 0.000 0.518 316 D N -0.120 120.394 120.400 0.190 0.000 2.117 316 D HA -0.148 4.489 4.640 -0.006 0.000 0.197 316 D C 0.973 177.407 176.300 0.223 0.000 0.987 316 D CA 1.480 55.575 54.000 0.158 0.000 0.829 316 D CB -0.405 40.460 40.800 0.110 0.000 0.961 316 D HN 0.430 nan 8.370 nan 0.000 0.460 317 N N -0.714 118.098 118.700 0.187 0.000 2.236 317 N HA 0.019 4.755 4.740 -0.006 0.000 0.196 317 N C -0.745 174.962 175.510 0.329 0.000 1.114 317 N CA -0.035 53.139 53.050 0.207 0.000 0.859 317 N CB 0.097 38.588 38.487 0.007 0.000 0.982 317 N HN 0.106 nan 8.380 nan 0.000 0.493 318 H N -0.819 118.381 119.070 0.216 0.000 2.677 318 H HA -0.151 4.401 4.556 -0.007 0.000 0.321 318 H C -0.464 174.955 175.328 0.153 0.000 1.171 318 H CA 0.896 57.072 56.048 0.213 0.000 1.139 318 H CB -2.283 27.507 29.762 0.047 0.000 1.515 318 H HN 0.327 nan 8.280 nan 0.000 0.423 319 T N -3.353 111.372 114.554 0.285 0.000 2.883 319 T HA 0.773 5.119 4.350 -0.006 0.000 0.296 319 T C -0.301 174.525 174.700 0.209 0.000 1.117 319 T CA -0.731 61.499 62.100 0.216 0.000 1.006 319 T CB 2.523 71.466 68.868 0.126 0.000 1.191 319 T HN 0.101 nan 8.240 nan 0.000 0.508 320 V N 0.712 120.657 119.914 0.052 0.000 2.487 320 V HA 0.782 4.898 4.120 -0.006 0.000 0.298 320 V C 0.737 176.413 176.094 -0.697 0.000 1.028 320 V CA -0.718 61.342 62.300 -0.400 0.000 0.860 320 V CB 1.421 32.971 31.823 -0.455 0.000 0.991 320 V HN 1.292 nan 8.190 nan 0.000 0.427 321 G N 3.028 111.242 108.800 -0.978 0.000 2.367 321 G HA2 0.723 4.680 3.960 -0.006 0.000 0.314 321 G HA3 0.723 4.680 3.960 -0.006 0.000 0.314 321 G C -1.326 172.760 174.900 -1.356 0.000 1.130 321 G CA -0.248 44.125 45.100 -1.212 0.000 0.864 321 G HN 0.403 nan 8.290 nan 0.000 0.486 322 F N 0.360 120.003 119.950 -0.511 0.000 2.565 322 F HA 0.772 5.295 4.527 -0.006 0.000 0.313 322 F C 0.323 176.037 175.800 -0.143 0.000 1.091 322 F CA -0.722 57.070 58.000 -0.347 0.000 0.915 322 F CB 2.699 41.386 39.000 -0.522 0.000 1.208 322 F HN 0.755 nan 8.300 nan 0.000 0.453 323 A N 1.872 124.822 122.820 0.217 0.000 2.612 323 A HA 0.762 5.079 4.320 -0.006 0.000 0.293 323 A C -1.814 176.001 177.584 0.384 0.000 1.075 323 A CA -0.806 51.379 52.037 0.247 0.000 0.680 323 A CB 1.083 20.045 19.000 -0.062 0.000 1.279 323 A HN 0.619 nan 8.150 nan 0.000 0.411 324 L N 1.462 122.859 121.223 0.290 0.000 2.455 324 L HA 0.448 4.784 4.340 -0.006 0.000 0.272 324 L C 1.114 178.099 176.870 0.191 0.000 1.174 324 L CA 0.920 55.823 54.840 0.105 0.000 0.869 324 L CB 0.583 42.672 42.059 0.050 0.000 1.130 324 L HN 0.878 nan 8.230 nan 0.000 0.474 325 A N 4.553 127.453 122.820 0.134 0.000 2.351 325 A HA 0.402 4.719 4.320 -0.006 0.000 0.257 325 A C 0.329 178.047 177.584 0.223 0.000 1.087 325 A CA -0.464 51.737 52.037 0.273 0.000 0.798 325 A CB 0.325 19.475 19.000 0.250 0.000 1.033 325 A HN 0.620 nan 8.150 nan 0.000 0.488 326 K N 1.133 121.703 120.400 0.283 0.000 2.148 326 K HA 0.261 4.577 4.320 -0.006 0.000 0.239 326 K C 0.042 176.778 176.600 0.226 0.000 1.018 326 K CA -0.404 55.980 56.287 0.162 0.000 0.923 326 K CB 0.420 32.941 32.500 0.035 0.000 1.117 326 K HN 0.928 nan 8.250 nan 0.000 0.477 327 N N 0.000 118.778 118.700 0.130 0.000 1.763 327 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 327 N CA 0.000 53.133 53.050 0.137 0.000 0.885 327 N CB 0.000 38.615 38.487 0.214 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667