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 3gpd_1_R DATA FIRST_RESID 1 DATA SEQUENCE GKVKVGVDGF GRIGRLVTRA AFNSGKVDIV AINDPFIDLH YMVYMFQYDS DATA SEQUENCE THGKFHGTVK AEDGKLVIDG KAITIFQERD PENIKWGDAG TAYVVESTGV DATA SEQUENCE FTTMEKAGAH LKGGAKRIVI SAPSADAPMF VMGVNHFKYA NSLKIISNAS DATA SEQUENCE CTTNCLAPLA KVIHDHFGIV EGLMTTVHAI TATQKTVDSP SGKLWRGGRG DATA SEQUENCE AAQNLIPAST GAAKAVGKVI PELDGKLTGM AFRVPTANVS VLDLTCRLEK DATA SEQUENCE PAKYDDIKKV VKEASEGPLK GILGYTEDEV VSDDFNGSNH SSIFDAGAGI DATA SEQUENCE ELNDTFVKLV SWYDNEFGYS ERVVDLMAHM ASKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 K N -2.336 118.059 120.400 -0.008 0.000 3.541 2 K HA 0.191 4.517 4.320 0.009 0.000 0.504 2 K C 1.309 177.873 176.600 -0.060 0.000 0.653 2 K CA 0.277 56.543 56.287 -0.035 0.000 0.693 2 K CB -0.675 31.805 32.500 -0.032 0.000 1.868 2 K HN 0.381 nan 8.250 nan 0.000 0.778 3 V N 1.286 121.147 119.914 -0.088 0.000 2.232 3 V HA -0.170 3.955 4.120 0.009 0.000 0.241 3 V C -0.108 175.913 176.094 -0.122 0.000 1.036 3 V CA 2.326 64.534 62.300 -0.153 0.000 0.993 3 V CB -1.032 30.672 31.823 -0.198 0.000 0.639 3 V HN 0.807 nan 8.190 nan 0.000 0.459 4 K N -1.403 118.945 120.400 -0.087 0.000 1.568 4 K HA 0.183 4.508 4.320 0.009 0.000 0.884 4 K C -1.454 175.125 176.600 -0.034 0.000 1.180 4 K CA -0.346 55.916 56.287 -0.042 0.000 0.974 4 K CB -1.190 31.298 32.500 -0.019 0.000 2.824 4 K HN 0.194 nan 8.250 nan 0.000 0.285 5 V N -0.173 119.707 119.914 -0.057 0.000 3.113 5 V HA 0.996 5.121 4.120 0.009 0.000 0.316 5 V C 0.561 176.548 176.094 -0.178 0.000 1.125 5 V CA -0.331 61.913 62.300 -0.094 0.000 1.026 5 V CB 1.922 33.710 31.823 -0.058 0.000 1.080 5 V HN 0.870 nan 8.190 nan 0.000 0.444 6 G N -0.663 107.970 108.800 -0.278 0.000 2.694 6 G HA2 0.755 4.720 3.960 0.009 0.000 0.290 6 G HA3 0.755 4.720 3.960 0.009 0.000 0.290 6 G C -1.764 173.086 174.900 -0.084 0.000 1.386 6 G CA -0.770 44.077 45.100 -0.422 0.000 0.872 6 G HN 1.021 nan 8.290 nan 0.000 0.475 7 V N -0.090 119.993 119.914 0.281 0.000 3.023 7 V HA 0.403 4.529 4.120 0.009 0.000 0.294 7 V C -1.751 174.643 176.094 0.501 0.000 1.324 7 V CA -0.894 61.610 62.300 0.339 0.000 0.979 7 V CB 2.311 34.247 31.823 0.187 0.000 1.093 7 V HN 0.725 nan 8.190 nan 0.000 0.434 8 D N 2.392 123.042 120.400 0.416 0.000 2.303 8 D HA 0.631 5.277 4.640 0.009 0.000 0.236 8 D C 0.462 176.932 176.300 0.283 0.000 1.068 8 D CA 1.325 55.549 54.000 0.373 0.000 0.830 8 D CB 1.491 42.517 40.800 0.377 0.000 1.109 8 D HN 1.234 nan 8.370 nan 0.000 0.496 9 G N 3.102 112.073 108.800 0.284 0.000 2.898 9 G HA2 -0.248 3.717 3.960 0.009 0.000 0.267 9 G HA3 -0.248 3.717 3.960 0.009 0.000 0.267 9 G C -0.159 174.890 174.900 0.248 0.000 1.061 9 G CA -0.820 44.429 45.100 0.249 0.000 1.230 9 G HN 0.437 nan 8.290 nan 0.000 0.569 10 F N 1.672 121.722 119.950 0.166 0.000 2.504 10 F HA 0.440 4.971 4.527 0.008 0.000 0.365 10 F C 1.143 177.041 175.800 0.163 0.000 1.140 10 F CA 1.741 59.836 58.000 0.159 0.000 1.077 10 F CB 0.370 39.463 39.000 0.155 0.000 1.106 10 F HN 0.910 nan 8.300 nan 0.000 0.578 11 G N 4.397 113.293 108.800 0.160 0.000 2.405 11 G HA2 0.263 4.228 3.960 0.009 0.000 0.303 11 G HA3 0.263 4.228 3.960 0.009 0.000 0.303 11 G C -0.189 174.771 174.900 0.101 0.000 1.644 11 G CA -0.970 44.231 45.100 0.168 0.000 0.899 11 G HN 0.395 nan 8.290 nan 0.000 0.667 12 R N 0.105 120.673 120.500 0.113 0.000 3.110 12 R HA -0.297 4.048 4.340 0.009 0.000 0.325 12 R C 1.931 178.298 176.300 0.112 0.000 0.816 12 R CA 2.119 58.280 56.100 0.101 0.000 0.429 12 R CB -1.428 28.913 30.300 0.069 0.000 0.588 12 R HN 0.602 nan 8.270 nan 0.000 0.271 13 I N 0.824 121.452 120.570 0.096 0.000 2.286 13 I HA -0.143 4.032 4.170 0.009 0.000 0.248 13 I C 2.507 178.671 176.117 0.079 0.000 1.115 13 I CA 2.008 63.376 61.300 0.113 0.000 1.392 13 I CB -1.650 36.407 38.000 0.095 0.000 1.065 13 I HN 0.553 nan 8.210 nan 0.000 0.418 14 G N 1.517 110.336 108.800 0.032 0.000 2.453 14 G HA2 -0.248 3.717 3.960 0.009 0.000 0.215 14 G HA3 -0.248 3.717 3.960 0.009 0.000 0.215 14 G C 1.637 176.398 174.900 -0.232 0.000 1.201 14 G CA 0.456 45.510 45.100 -0.076 0.000 0.784 14 G HN 0.281 nan 8.290 nan 0.000 0.545 15 R N 0.483 120.831 120.500 -0.253 0.000 2.096 15 R HA -0.021 4.324 4.340 0.009 0.000 0.240 15 R C 2.394 178.697 176.300 0.005 0.000 1.139 15 R CA 0.846 56.828 56.100 -0.196 0.000 0.952 15 R CB -1.643 28.708 30.300 0.084 0.000 0.854 15 R HN 0.384 nan 8.270 nan 0.000 0.436 16 L N 1.567 122.834 121.223 0.073 0.000 2.017 16 L HA -0.134 4.211 4.340 0.009 0.000 0.208 16 L C 2.407 179.266 176.870 -0.017 0.000 1.073 16 L CA 1.567 56.456 54.840 0.082 0.000 0.745 16 L CB -0.496 41.626 42.059 0.105 0.000 0.894 16 L HN -0.028 nan 8.230 nan 0.000 0.432 17 V N -0.012 119.881 119.914 -0.036 0.000 2.252 17 V HA -0.359 3.766 4.120 0.009 0.000 0.249 17 V C 2.849 178.902 176.094 -0.069 0.000 1.056 17 V CA 2.468 64.736 62.300 -0.053 0.000 1.022 17 V CB -1.444 30.365 31.823 -0.023 0.000 0.641 17 V HN 0.664 nan 8.190 nan 0.000 0.445 18 T N 0.191 114.666 114.554 -0.132 0.000 2.708 18 T HA -0.288 4.067 4.350 0.009 0.000 0.266 18 T C 2.018 176.643 174.700 -0.126 0.000 1.037 18 T CA 1.961 63.937 62.100 -0.208 0.000 1.146 18 T CB -0.233 68.364 68.868 -0.451 0.000 0.865 18 T HN 0.520 nan 8.240 nan 0.000 0.435 19 R N 0.873 121.379 120.500 0.010 0.000 2.082 19 R HA 0.038 4.383 4.340 0.009 0.000 0.234 19 R C 2.690 179.101 176.300 0.185 0.000 1.136 19 R CA 1.898 58.119 56.100 0.201 0.000 0.935 19 R CB -1.069 29.370 30.300 0.233 0.000 0.842 19 R HN 0.449 nan 8.270 nan 0.000 0.430 20 A N 0.670 123.545 122.820 0.093 0.000 1.898 20 A HA -0.005 4.320 4.320 0.009 0.000 0.216 20 A C 2.488 180.101 177.584 0.049 0.000 1.181 20 A CA 1.572 53.633 52.037 0.039 0.000 0.620 20 A CB -1.051 17.873 19.000 -0.126 0.000 0.819 20 A HN 0.617 nan 8.150 nan 0.000 0.442 21 A N -0.969 121.871 122.820 0.032 0.000 1.927 21 A HA -0.204 4.121 4.320 0.009 0.000 0.220 21 A C 2.095 179.739 177.584 0.100 0.000 1.185 21 A CA 1.830 53.885 52.037 0.030 0.000 0.639 21 A CB -0.803 18.204 19.000 0.012 0.000 0.820 21 A HN 0.684 nan 8.150 nan 0.000 0.451 22 F N 0.107 120.036 119.950 -0.035 0.000 2.039 22 F HA -0.176 4.356 4.527 0.008 0.000 0.294 22 F C 2.271 178.090 175.800 0.031 0.000 1.130 22 F CA 2.053 60.052 58.000 -0.002 0.000 1.189 22 F CB -0.340 38.660 39.000 0.001 0.000 0.983 22 F HN 0.370 nan 8.300 nan 0.000 0.471 23 N N -0.634 118.110 118.700 0.073 0.000 2.039 23 N HA -0.247 4.499 4.740 0.009 0.000 0.193 23 N C 2.060 177.543 175.510 -0.044 0.000 1.044 23 N CA 1.573 54.609 53.050 -0.023 0.000 0.847 23 N CB -0.244 38.325 38.487 0.136 0.000 1.030 23 N HN 0.392 nan 8.380 nan 0.000 0.422 24 S N -0.791 114.908 115.700 -0.002 0.000 2.336 24 S HA -0.018 4.457 4.470 0.009 0.000 0.214 24 S C 1.984 176.562 174.600 -0.037 0.000 1.032 24 S CA 1.475 59.664 58.200 -0.018 0.000 1.001 24 S CB -0.958 62.224 63.200 -0.030 0.000 0.953 24 S HN 0.430 nan 8.310 nan 0.000 0.430 25 G N 0.729 109.505 108.800 -0.039 0.000 2.471 25 G HA2 0.214 4.179 3.960 0.009 0.000 0.211 25 G HA3 0.214 4.179 3.960 0.009 0.000 0.211 25 G C 0.911 175.779 174.900 -0.053 0.000 1.194 25 G CA 1.157 46.231 45.100 -0.044 0.000 0.816 25 G HN 0.823 nan 8.290 nan 0.000 0.545 26 K N -2.091 118.291 120.400 -0.030 0.000 6.337 26 K HA -0.250 4.075 4.320 0.009 0.000 0.470 26 K C 0.560 177.190 176.600 0.049 0.000 0.352 26 K CA 0.955 57.243 56.287 0.002 0.000 1.970 26 K CB -1.624 30.841 32.500 -0.058 0.000 0.581 26 K HN 0.802 nan 8.250 nan 0.000 0.722 27 V N 3.771 123.681 119.914 -0.006 0.000 5.843 27 V HA -0.291 3.834 4.120 0.009 0.000 0.164 27 V C 0.563 176.654 176.094 -0.006 0.000 0.715 27 V CA 2.055 64.338 62.300 -0.029 0.000 0.516 27 V CB -1.692 30.097 31.823 -0.056 0.000 0.318 27 V HN 0.813 nan 8.190 nan 0.000 0.397 28 D N -0.081 120.324 120.400 0.007 0.000 3.245 28 D HA -0.256 4.389 4.640 0.009 0.000 0.196 28 D C 0.539 176.877 176.300 0.063 0.000 1.370 28 D CA 1.981 55.996 54.000 0.025 0.000 1.087 28 D CB -0.373 40.426 40.800 -0.002 0.000 0.612 28 D HN 0.750 nan 8.370 nan 0.000 0.704 29 I N -1.146 119.446 120.570 0.038 0.000 3.418 29 I HA 0.528 4.703 4.170 0.009 0.000 0.279 29 I C 1.369 177.491 176.117 0.008 0.000 1.143 29 I CA -0.221 61.098 61.300 0.032 0.000 0.983 29 I CB 0.455 38.469 38.000 0.023 0.000 1.558 29 I HN 0.439 nan 8.210 nan 0.000 0.766 30 V N -1.443 118.470 119.914 -0.002 0.000 3.583 30 V HA 0.911 5.037 4.120 0.009 0.000 0.319 30 V C -1.616 174.487 176.094 0.014 0.000 1.768 30 V CA 0.004 62.293 62.300 -0.019 0.000 0.917 30 V CB 0.837 32.644 31.823 -0.026 0.000 0.935 30 V HN 1.937 nan 8.190 nan 0.000 0.482 31 A N -0.236 122.611 122.820 0.046 0.000 2.550 31 A HA 0.785 5.110 4.320 0.009 0.000 0.295 31 A C -1.811 175.947 177.584 0.290 0.000 1.001 31 A CA 0.108 52.242 52.037 0.161 0.000 0.660 31 A CB 0.613 19.861 19.000 0.412 0.000 1.308 31 A HN 1.537 nan 8.150 nan 0.000 0.426 32 I N 1.222 121.980 120.570 0.314 0.000 2.466 32 I HA 0.375 4.550 4.170 0.009 0.000 0.289 32 I C -0.243 176.145 176.117 0.451 0.000 1.026 32 I CA -0.460 61.080 61.300 0.399 0.000 1.078 32 I CB 2.256 40.402 38.000 0.243 0.000 1.249 32 I HN 0.723 nan 8.210 nan 0.000 0.429 33 N N 4.350 123.341 118.700 0.486 0.000 2.621 33 N HA 0.299 5.044 4.740 0.009 0.000 0.237 33 N C -1.438 174.195 175.510 0.205 0.000 0.997 33 N CA -0.274 52.922 53.050 0.244 0.000 0.918 33 N CB 0.669 39.113 38.487 -0.072 0.000 1.122 33 N HN 0.424 nan 8.380 nan 0.000 0.510 34 D N 3.978 124.469 120.400 0.152 0.000 2.381 34 D HA 0.266 4.911 4.640 0.009 0.000 0.245 34 D C -2.754 173.583 176.300 0.061 0.000 1.297 34 D CA -1.585 52.502 54.000 0.145 0.000 0.931 34 D CB 1.573 42.485 40.800 0.188 0.000 1.334 34 D HN 0.351 nan 8.370 nan 0.000 0.535 35 P HA 0.166 nan 4.420 nan 0.000 0.267 35 P C -0.298 176.904 177.300 -0.163 0.000 1.205 35 P CA -0.117 62.871 63.100 -0.187 0.000 0.765 35 P CB -0.174 31.331 31.700 -0.324 0.000 0.828 36 F N 3.207 123.126 119.950 -0.051 0.000 2.347 36 F HA -0.161 4.373 4.527 0.012 0.000 0.381 36 F C -0.043 175.660 175.800 -0.161 0.000 1.130 36 F CA -0.005 57.928 58.000 -0.112 0.000 1.275 36 F CB -2.055 36.877 39.000 -0.114 0.000 1.857 36 F HN 0.162 nan 8.300 nan 0.000 0.781 37 I N 0.841 121.398 120.570 -0.022 0.000 3.375 37 I HA -0.022 4.153 4.170 0.009 0.000 0.273 37 I C -0.503 175.594 176.117 -0.034 0.000 1.532 37 I CA -0.834 60.396 61.300 -0.117 0.000 1.428 37 I CB -0.053 37.953 38.000 0.009 0.000 2.085 37 I HN 0.491 nan 8.210 nan 0.000 0.385 38 D N 4.319 124.714 120.400 -0.007 0.000 2.312 38 D HA 0.548 5.194 4.640 0.009 0.000 0.248 38 D C 1.454 177.797 176.300 0.071 0.000 1.086 38 D CA -0.375 53.648 54.000 0.039 0.000 0.948 38 D CB 1.316 42.157 40.800 0.068 0.000 1.162 38 D HN 0.189 nan 8.370 nan 0.000 0.446 39 L N 2.227 123.474 121.223 0.040 0.000 2.241 39 L HA -0.331 4.014 4.340 0.009 0.000 0.244 39 L C 2.324 179.258 176.870 0.107 0.000 1.128 39 L CA 2.285 57.147 54.840 0.037 0.000 0.849 39 L CB -2.302 39.783 42.059 0.043 0.000 0.965 39 L HN 0.676 nan 8.230 nan 0.000 0.444 40 H N -1.811 117.291 119.070 0.053 0.000 2.353 40 H HA -0.183 4.379 4.556 0.010 0.000 0.300 40 H C 2.290 177.683 175.328 0.107 0.000 1.090 40 H CA 1.690 57.780 56.048 0.070 0.000 1.327 40 H CB -0.574 29.222 29.762 0.057 0.000 1.383 40 H HN 0.431 nan 8.280 nan 0.000 0.508 41 Y N 0.106 120.336 120.300 -0.116 0.000 2.114 41 Y HA -0.313 4.241 4.550 0.007 0.000 0.282 41 Y C 2.895 178.783 175.900 -0.019 0.000 1.165 41 Y CA 2.038 60.043 58.100 -0.158 0.000 1.148 41 Y CB -0.315 38.100 38.460 -0.075 0.000 0.972 41 Y HN 0.203 nan 8.280 nan 0.000 0.504 42 M N -1.013 118.616 119.600 0.049 0.000 2.106 42 M HA -0.275 4.210 4.480 0.009 0.000 0.259 42 M C 2.356 178.732 176.300 0.126 0.000 1.068 42 M CA 1.954 57.096 55.300 -0.264 0.000 1.100 42 M CB -0.648 31.562 32.600 -0.650 0.000 1.351 42 M HN 0.360 nan 8.290 nan 0.000 0.404 43 V N -0.818 119.229 119.914 0.222 0.000 2.261 43 V HA -0.306 3.819 4.120 0.009 0.000 0.246 43 V C 2.060 178.395 176.094 0.401 0.000 1.047 43 V CA 2.193 64.716 62.300 0.371 0.000 1.015 43 V CB -0.846 31.233 31.823 0.426 0.000 0.642 43 V HN 0.572 nan 8.190 nan 0.000 0.446 44 Y N 0.594 120.986 120.300 0.153 0.000 2.133 44 Y HA -0.193 4.361 4.550 0.006 0.000 0.287 44 Y C 2.529 178.555 175.900 0.210 0.000 1.134 44 Y CA 2.842 61.023 58.100 0.135 0.000 1.133 44 Y CB -0.500 37.837 38.460 -0.205 0.000 0.987 44 Y HN 0.394 nan 8.280 nan 0.000 0.502 45 M N -0.165 119.744 119.600 0.515 0.000 2.065 45 M HA -0.200 4.286 4.480 0.009 0.000 0.259 45 M C 2.083 178.660 176.300 0.463 0.000 1.071 45 M CA 2.398 58.031 55.300 0.555 0.000 1.109 45 M CB -1.018 31.953 32.600 0.619 0.000 1.313 45 M HN 0.432 nan 8.290 nan 0.000 0.408 46 F N 0.429 120.665 119.950 0.475 0.000 2.102 46 F HA -0.193 4.340 4.527 0.010 0.000 0.298 46 F C 2.367 178.255 175.800 0.146 0.000 1.105 46 F CA 2.181 60.422 58.000 0.401 0.000 1.239 46 F CB -1.088 38.302 39.000 0.649 0.000 0.991 46 F HN 0.329 nan 8.300 nan 0.000 0.474 47 Q N -0.588 119.084 119.800 -0.213 0.000 2.061 47 Q HA -0.216 4.129 4.340 0.009 0.000 0.204 47 Q C -0.209 175.494 176.000 -0.495 0.000 0.984 47 Q CA 1.391 56.950 55.803 -0.406 0.000 0.846 47 Q CB -0.363 28.345 28.738 -0.052 0.000 0.902 47 Q HN 0.503 nan 8.270 nan 0.000 0.421 48 Y N 0.295 120.425 120.300 -0.283 0.000 2.342 48 Y HA 0.224 4.778 4.550 0.006 0.000 0.338 48 Y C -1.068 174.721 175.900 -0.186 0.000 0.965 48 Y CA -0.632 57.269 58.100 -0.332 0.000 1.159 48 Y CB 1.377 39.397 38.460 -0.733 0.000 1.157 48 Y HN -0.033 nan 8.280 nan 0.000 0.486 49 D N 1.229 121.638 120.400 0.015 0.000 2.575 49 D HA 0.209 4.855 4.640 0.009 0.000 0.250 49 D C 0.323 176.650 176.300 0.045 0.000 1.279 49 D CA -0.150 53.880 54.000 0.050 0.000 0.925 49 D CB 1.513 42.347 40.800 0.057 0.000 1.261 49 D HN 0.427 nan 8.370 nan 0.000 0.567 50 S N 0.673 116.406 115.700 0.054 0.000 2.392 50 S HA -0.235 4.240 4.470 0.009 0.000 0.232 50 S C 1.897 176.493 174.600 -0.007 0.000 1.041 50 S CA 1.326 59.548 58.200 0.036 0.000 1.026 50 S CB -0.057 63.162 63.200 0.030 0.000 0.845 50 S HN 0.566 nan 8.310 nan 0.000 0.465 51 T N 0.074 114.597 114.554 -0.051 0.000 2.852 51 T HA -0.006 4.349 4.350 0.009 0.000 0.256 51 T C 1.461 176.045 174.700 -0.194 0.000 1.038 51 T CA 0.807 62.817 62.100 -0.150 0.000 1.141 51 T CB -0.153 68.576 68.868 -0.232 0.000 0.869 51 T HN 0.421 nan 8.240 nan 0.000 0.439 52 H N -0.570 118.466 119.070 -0.056 0.000 2.648 52 H HA 0.426 4.990 4.556 0.015 0.000 0.265 52 H C 1.285 176.532 175.328 -0.136 0.000 0.961 52 H CA 0.747 56.721 56.048 -0.124 0.000 1.185 52 H CB 0.727 30.402 29.762 -0.146 0.000 1.449 52 H HN 0.580 nan 8.280 nan 0.000 0.523 53 G N 0.447 109.251 108.800 0.007 0.000 2.317 53 G HA2 -0.133 3.833 3.960 0.009 0.000 0.196 53 G HA3 -0.133 3.833 3.960 0.009 0.000 0.196 53 G C -0.579 174.246 174.900 -0.126 0.000 1.255 53 G CA -0.116 44.949 45.100 -0.058 0.000 1.243 53 G HN 0.298 nan 8.290 nan 0.000 0.535 54 K N -0.739 119.490 120.400 -0.286 0.000 2.246 54 K HA 0.750 5.075 4.320 0.009 0.000 0.239 54 K C 0.633 176.913 176.600 -0.533 0.000 1.089 54 K CA -0.403 55.556 56.287 -0.547 0.000 0.892 54 K CB 1.840 33.956 32.500 -0.640 0.000 1.334 54 K HN 0.530 nan 8.250 nan 0.000 0.507 55 F N -0.019 119.523 119.950 -0.680 0.000 2.238 55 F HA 0.155 4.686 4.527 0.007 0.000 0.262 55 F C 0.022 175.584 175.800 -0.397 0.000 1.196 55 F CA 0.850 58.516 58.000 -0.557 0.000 1.056 55 F CB 0.354 38.986 39.000 -0.613 0.000 1.032 55 F HN 0.732 nan 8.300 nan 0.000 0.545 56 H N -2.240 116.188 119.070 -1.069 0.000 2.939 56 H HA 0.227 4.788 4.556 0.009 0.000 0.215 56 H C 0.433 175.070 175.328 -1.151 0.000 1.249 56 H CA -0.550 54.978 56.048 -0.866 0.000 0.987 56 H CB -1.144 28.320 29.762 -0.497 0.000 1.735 56 H HN 0.721 nan 8.280 nan 0.000 0.344 57 G N -0.316 108.226 108.800 -0.430 0.000 4.230 57 G HA2 -0.126 3.840 3.960 0.009 0.000 0.340 57 G HA3 -0.126 3.840 3.960 0.009 0.000 0.340 57 G C 0.560 175.376 174.900 -0.139 0.000 1.315 57 G CA 2.294 47.262 45.100 -0.220 0.000 1.033 57 G HN 1.531 nan 8.290 nan 0.000 0.741 58 T N -2.512 111.985 114.554 -0.095 0.000 3.121 58 T HA 0.467 4.823 4.350 0.009 0.000 0.377 58 T C -1.721 173.175 174.700 0.327 0.000 1.820 58 T CA 0.841 62.987 62.100 0.076 0.000 1.098 58 T CB 1.038 69.957 68.868 0.086 0.000 1.681 58 T HN 1.994 nan 8.240 nan 0.000 0.492 59 V N 4.687 124.797 119.914 0.327 0.000 2.465 59 V HA 0.825 4.950 4.120 0.009 0.000 0.263 59 V C -0.648 175.606 176.094 0.268 0.000 0.981 59 V CA -0.252 62.298 62.300 0.418 0.000 0.838 59 V CB 0.540 32.724 31.823 0.603 0.000 1.068 59 V HN 0.952 nan 8.190 nan 0.000 0.458 60 K N 4.412 124.923 120.400 0.185 0.000 2.350 60 K HA 0.940 5.265 4.320 0.009 0.000 0.241 60 K C -0.698 175.954 176.600 0.086 0.000 0.994 60 K CA -0.023 56.337 56.287 0.121 0.000 0.839 60 K CB 2.430 34.980 32.500 0.082 0.000 1.244 60 K HN 0.714 nan 8.250 nan 0.000 0.443 61 A N 2.336 125.188 122.820 0.054 0.000 2.285 61 A HA 0.406 4.731 4.320 0.009 0.000 0.310 61 A C -0.621 176.969 177.584 0.010 0.000 1.266 61 A CA -0.542 51.513 52.037 0.029 0.000 0.832 61 A CB 0.781 19.800 19.000 0.031 0.000 1.163 61 A HN 0.901 nan 8.150 nan 0.000 0.499 62 E N 1.038 121.243 120.200 0.009 0.000 3.361 62 E HA 0.172 4.527 4.350 0.009 0.000 0.379 62 E C -0.769 175.830 176.600 -0.002 0.000 0.442 62 E CA -0.691 55.712 56.400 0.005 0.000 2.366 62 E CB 0.376 30.083 29.700 0.011 0.000 2.164 62 E HN 0.655 nan 8.360 nan 0.000 0.446 63 D N -0.488 119.911 120.400 -0.002 0.000 2.389 63 D HA 0.150 4.796 4.640 0.009 0.000 0.263 63 D C 0.583 176.874 176.300 -0.016 0.000 1.255 63 D CA 1.440 55.437 54.000 -0.005 0.000 0.914 63 D CB 0.406 41.206 40.800 -0.000 0.000 1.116 63 D HN 0.663 nan 8.370 nan 0.000 0.502 64 G N 3.450 112.238 108.800 -0.020 0.000 2.494 64 G HA2 -0.363 3.603 3.960 0.009 0.000 0.252 64 G HA3 -0.363 3.603 3.960 0.009 0.000 0.252 64 G C 0.649 175.509 174.900 -0.068 0.000 1.025 64 G CA 1.585 46.663 45.100 -0.036 0.000 0.638 64 G HN 0.703 nan 8.290 nan 0.000 0.544 65 K N -1.365 118.996 120.400 -0.064 0.000 2.054 65 K HA 0.845 5.170 4.320 0.009 0.000 0.248 65 K C -1.191 175.377 176.600 -0.052 0.000 1.019 65 K CA -1.154 55.079 56.287 -0.090 0.000 0.855 65 K CB 0.970 33.400 32.500 -0.116 0.000 1.473 65 K HN 0.329 nan 8.250 nan 0.000 0.483 66 L N 1.568 122.756 121.223 -0.058 0.000 2.334 66 L HA 0.402 4.748 4.340 0.009 0.000 0.273 66 L C -0.961 175.897 176.870 -0.019 0.000 1.013 66 L CA -0.779 54.046 54.840 -0.024 0.000 0.816 66 L CB 2.028 44.065 42.059 -0.036 0.000 1.278 66 L HN 0.477 nan 8.230 nan 0.000 0.431 67 V N 3.626 123.551 119.914 0.018 0.000 2.304 67 V HA 0.461 4.587 4.120 0.009 0.000 0.269 67 V C -0.157 175.965 176.094 0.047 0.000 1.036 67 V CA -0.495 61.822 62.300 0.029 0.000 0.840 67 V CB 0.688 32.542 31.823 0.052 0.000 1.036 67 V HN 0.477 nan 8.190 nan 0.000 0.466 68 I N 4.103 124.651 120.570 -0.037 0.000 2.260 68 I HA 0.309 4.485 4.170 0.009 0.000 0.297 68 I C 0.864 176.941 176.117 -0.067 0.000 1.143 68 I CA 0.285 61.489 61.300 -0.159 0.000 1.271 68 I CB -0.954 36.757 38.000 -0.482 0.000 1.461 68 I HN 0.888 nan 8.210 nan 0.000 0.530 69 D N 4.981 125.497 120.400 0.192 0.000 2.837 69 D HA -0.198 4.447 4.640 0.009 0.000 0.230 69 D C 1.342 177.805 176.300 0.271 0.000 1.152 69 D CA 1.554 55.783 54.000 0.383 0.000 0.736 69 D CB -0.474 40.921 40.800 0.991 0.000 1.084 69 D HN 1.046 nan 8.370 nan 0.000 0.429 70 G N -0.404 108.492 108.800 0.160 0.000 2.454 70 G HA2 -0.400 3.565 3.960 0.009 0.000 0.225 70 G HA3 -0.400 3.565 3.960 0.009 0.000 0.225 70 G C 0.362 175.317 174.900 0.093 0.000 1.138 70 G CA 0.122 45.291 45.100 0.115 0.000 0.667 70 G HN 0.442 nan 8.290 nan 0.000 0.512 71 K N 2.392 122.871 120.400 0.131 0.000 2.178 71 K HA 0.319 4.644 4.320 0.009 0.000 0.256 71 K C 1.038 177.657 176.600 0.033 0.000 1.258 71 K CA 0.249 56.599 56.287 0.106 0.000 1.273 71 K CB -0.179 32.429 32.500 0.180 0.000 0.834 71 K HN 0.952 nan 8.250 nan 0.000 0.447 72 A N 4.654 127.491 122.820 0.030 0.000 2.519 72 A HA -0.089 4.236 4.320 0.009 0.000 0.275 72 A C 0.255 177.829 177.584 -0.017 0.000 1.082 72 A CA 0.409 52.449 52.037 0.005 0.000 0.841 72 A CB -0.457 18.549 19.000 0.010 0.000 0.984 72 A HN 0.764 nan 8.150 nan 0.000 0.531 73 I N 2.089 122.632 120.570 -0.045 0.000 2.793 73 I HA 0.531 4.706 4.170 0.009 0.000 0.313 73 I C 0.499 176.561 176.117 -0.091 0.000 0.998 73 I CA -0.156 61.105 61.300 -0.066 0.000 1.140 73 I CB 2.077 40.017 38.000 -0.100 0.000 1.327 73 I HN 0.565 nan 8.210 nan 0.000 0.491 74 T N 5.201 119.679 114.554 -0.126 0.000 2.916 74 T HA 0.572 4.927 4.350 0.009 0.000 0.292 74 T C -1.204 173.316 174.700 -0.300 0.000 1.064 74 T CA -0.315 61.625 62.100 -0.266 0.000 1.011 74 T CB 1.813 70.396 68.868 -0.475 0.000 1.152 74 T HN 0.442 nan 8.240 nan 0.000 0.510 75 I N 0.792 121.137 120.570 -0.375 0.000 2.447 75 I HA 0.694 4.869 4.170 0.009 0.000 0.287 75 I C -1.940 173.994 176.117 -0.306 0.000 1.023 75 I CA -0.640 60.507 61.300 -0.255 0.000 1.083 75 I CB 0.762 38.675 38.000 -0.145 0.000 1.245 75 I HN 0.514 nan 8.210 nan 0.000 0.434 76 F N 6.087 126.056 119.950 0.032 0.000 2.449 76 F HA 0.481 5.013 4.527 0.008 0.000 0.342 76 F C 1.093 176.865 175.800 -0.047 0.000 1.127 76 F CA -0.401 57.590 58.000 -0.014 0.000 0.975 76 F CB 2.070 41.043 39.000 -0.045 0.000 1.146 76 F HN 0.588 nan 8.300 nan 0.000 0.444 77 Q N 0.690 120.556 119.800 0.109 0.000 1.922 77 Q HA -0.020 4.325 4.340 0.009 0.000 0.201 77 Q C -0.253 175.729 176.000 -0.029 0.000 0.979 77 Q CA 0.589 56.401 55.803 0.017 0.000 0.841 77 Q CB 0.052 28.776 28.738 -0.023 0.000 0.903 77 Q HN 0.417 nan 8.270 nan 0.000 0.431 78 E N 0.939 121.104 120.200 -0.058 0.000 5.554 78 E HA -0.199 4.156 4.350 0.009 0.000 0.416 78 E C -1.143 175.384 176.600 -0.121 0.000 0.455 78 E CA 0.883 57.216 56.400 -0.111 0.000 1.025 78 E CB -0.295 29.300 29.700 -0.176 0.000 0.733 78 E HN 0.354 nan 8.360 nan 0.000 0.361 79 R N 2.655 123.081 120.500 -0.122 0.000 2.332 79 R HA 0.584 4.929 4.340 0.009 0.000 0.306 79 R C -0.832 175.428 176.300 -0.067 0.000 1.117 79 R CA -0.757 55.280 56.100 -0.105 0.000 1.108 79 R CB 0.879 31.087 30.300 -0.153 0.000 1.126 79 R HN 0.313 nan 8.270 nan 0.000 0.548 80 D N 1.697 122.076 120.400 -0.036 0.000 6.809 80 D HA -0.071 4.574 4.640 0.009 0.000 0.235 80 D C -2.122 174.036 176.300 -0.238 0.000 1.943 80 D CA -0.481 53.480 54.000 -0.066 0.000 1.792 80 D CB 0.467 41.232 40.800 -0.058 0.000 0.671 80 D HN 0.245 nan 8.370 nan 0.000 0.355 81 P HA -0.200 nan 4.420 nan 0.000 0.215 81 P C 1.353 178.437 177.300 -0.360 0.000 1.157 81 P CA 1.389 64.131 63.100 -0.598 0.000 0.874 81 P CB 0.186 31.184 31.700 -1.171 0.000 0.790 82 E N 0.102 120.134 120.200 -0.279 0.000 2.136 82 E HA -0.276 4.080 4.350 0.009 0.000 0.208 82 E C 1.814 178.320 176.600 -0.156 0.000 1.035 82 E CA 1.306 57.607 56.400 -0.165 0.000 0.838 82 E CB -1.427 28.200 29.700 -0.122 0.000 0.748 82 E HN 0.483 nan 8.360 nan 0.000 0.459 83 N N 1.035 119.634 118.700 -0.168 0.000 2.120 83 N HA -0.114 4.631 4.740 0.009 0.000 0.188 83 N C 1.268 176.660 175.510 -0.197 0.000 1.024 83 N CA 0.557 53.517 53.050 -0.150 0.000 0.852 83 N CB -0.268 38.141 38.487 -0.130 0.000 1.003 83 N HN 0.178 nan 8.380 nan 0.000 0.424 84 I N 2.089 122.484 120.570 -0.292 0.000 2.634 84 I HA 0.021 4.196 4.170 0.009 0.000 0.284 84 I C 0.771 176.611 176.117 -0.460 0.000 1.124 84 I CA -0.547 60.493 61.300 -0.433 0.000 1.417 84 I CB 0.794 38.399 38.000 -0.659 0.000 1.396 84 I HN -0.074 nan 8.210 nan 0.000 0.571 85 K N 5.228 125.316 120.400 -0.521 0.000 2.360 85 K HA -0.071 4.254 4.320 0.009 0.000 0.218 85 K C 0.570 177.029 176.600 -0.236 0.000 0.774 85 K CA 2.608 58.660 56.287 -0.391 0.000 0.949 85 K CB -0.550 31.666 32.500 -0.474 0.000 0.598 85 K HN 0.919 nan 8.250 nan 0.000 0.870 86 W N -3.604 117.378 121.300 -0.531 0.000 0.337 86 W HA -0.182 4.482 4.660 0.008 0.000 0.217 86 W C 1.586 178.020 176.519 -0.142 0.000 0.924 86 W CA 0.255 57.406 57.345 -0.322 0.000 0.329 86 W CB -1.263 28.020 29.460 -0.294 0.000 1.919 86 W HN 0.508 nan 8.180 nan 0.000 0.950 87 G N 0.094 108.950 108.800 0.093 0.000 2.509 87 G HA2 -0.043 3.922 3.960 0.009 0.000 0.218 87 G HA3 -0.043 3.922 3.960 0.009 0.000 0.218 87 G C 0.036 174.981 174.900 0.075 0.000 1.124 87 G CA 1.116 46.243 45.100 0.045 0.000 0.776 87 G HN 0.118 nan 8.290 nan 0.000 0.547 88 D N 0.241 120.718 120.400 0.129 0.000 2.344 88 D HA 0.495 5.140 4.640 0.009 0.000 0.253 88 D C 0.964 177.446 176.300 0.302 0.000 1.255 88 D CA 1.080 55.218 54.000 0.229 0.000 0.894 88 D CB 0.892 41.874 40.800 0.304 0.000 1.067 88 D HN 0.261 nan 8.370 nan 0.000 0.492 89 A N 2.321 125.247 122.820 0.177 0.000 3.306 89 A HA 0.142 4.467 4.320 0.009 0.000 0.204 89 A C 1.390 179.004 177.584 0.051 0.000 0.703 89 A CA 0.466 52.573 52.037 0.116 0.000 2.095 89 A CB -1.807 17.276 19.000 0.139 0.000 0.730 89 A HN 1.538 nan 8.150 nan 0.000 0.615 90 G N -0.736 108.083 108.800 0.033 0.000 2.473 90 G HA2 0.234 4.200 3.960 0.009 0.000 0.289 90 G HA3 0.234 4.200 3.960 0.009 0.000 0.289 90 G C 0.123 175.002 174.900 -0.034 0.000 1.084 90 G CA 1.128 46.227 45.100 -0.001 0.000 1.215 90 G HN 2.175 nan 8.290 nan 0.000 0.527 91 T N 0.019 114.506 114.554 -0.112 0.000 3.250 91 T HA 0.643 4.999 4.350 0.009 0.000 0.391 91 T C 1.450 175.998 174.700 -0.254 0.000 1.502 91 T CA 0.727 62.713 62.100 -0.189 0.000 1.320 91 T CB 0.114 68.778 68.868 -0.339 0.000 1.102 91 T HN 1.451 nan 8.240 nan 0.000 0.610 92 A N 3.589 126.360 122.820 -0.081 0.000 2.168 92 A HA 0.202 4.527 4.320 0.009 0.000 0.215 92 A C -0.129 177.182 177.584 -0.454 0.000 1.152 92 A CA 0.786 52.711 52.037 -0.187 0.000 0.716 92 A CB -0.206 18.769 19.000 -0.042 0.000 0.794 92 A HN 0.756 nan 8.150 nan 0.000 0.465 93 Y N -0.758 119.420 120.300 -0.203 0.000 2.488 93 Y HA 0.486 5.041 4.550 0.008 0.000 0.330 93 Y C -0.415 175.338 175.900 -0.245 0.000 1.013 93 Y CA -1.064 56.930 58.100 -0.177 0.000 1.304 93 Y CB 1.181 39.571 38.460 -0.118 0.000 1.098 93 Y HN -0.100 nan 8.280 nan 0.000 0.498 94 V N 3.514 123.305 119.914 -0.205 0.000 2.630 94 V HA 0.679 4.804 4.120 0.009 0.000 0.305 94 V C -0.456 175.625 176.094 -0.021 0.000 1.046 94 V CA -1.082 61.067 62.300 -0.251 0.000 0.934 94 V CB 2.095 33.651 31.823 -0.444 0.000 1.003 94 V HN 0.418 nan 8.190 nan 0.000 0.451 95 V N 2.442 122.396 119.914 0.067 0.000 2.531 95 V HA 0.575 4.700 4.120 0.009 0.000 0.301 95 V C -0.333 175.883 176.094 0.204 0.000 1.034 95 V CA -0.348 62.021 62.300 0.115 0.000 0.865 95 V CB 1.866 33.732 31.823 0.071 0.000 0.995 95 V HN 0.950 nan 8.190 nan 0.000 0.424 96 E N 4.578 124.910 120.200 0.221 0.000 2.044 96 E HA 0.222 4.577 4.350 0.009 0.000 0.282 96 E C 0.474 177.206 176.600 0.220 0.000 1.031 96 E CA 0.126 56.682 56.400 0.259 0.000 0.824 96 E CB 1.752 31.602 29.700 0.251 0.000 1.076 96 E HN 0.882 nan 8.360 nan 0.000 0.395 97 S N 3.039 118.867 115.700 0.213 0.000 2.303 97 S HA -0.058 4.417 4.470 0.009 0.000 0.170 97 S C 1.144 175.839 174.600 0.159 0.000 1.226 97 S CA 1.704 60.002 58.200 0.165 0.000 1.750 97 S CB 0.181 63.469 63.200 0.147 0.000 0.714 97 S HN 0.717 nan 8.310 nan 0.000 0.383 98 T N -0.885 113.758 114.554 0.148 0.000 13.812 98 T HA -0.095 4.261 4.350 0.009 0.000 0.418 98 T C 1.200 175.888 174.700 -0.020 0.000 1.445 98 T CA 2.322 64.486 62.100 0.106 0.000 2.350 98 T CB -1.962 67.041 68.868 0.225 0.000 2.772 98 T HN 1.812 nan 8.240 nan 0.000 0.426 99 G N -0.550 108.229 108.800 -0.035 0.000 1.929 99 G HA2 -0.181 3.784 3.960 0.009 0.000 0.219 99 G HA3 -0.181 3.784 3.960 0.009 0.000 0.219 99 G C 0.792 175.631 174.900 -0.102 0.000 2.200 99 G CA 0.606 45.663 45.100 -0.072 0.000 1.552 99 G HN 1.278 nan 8.290 nan 0.000 0.498 100 V N 2.158 121.938 119.914 -0.224 0.000 2.233 100 V HA 0.021 4.147 4.120 0.009 0.000 0.247 100 V C 1.752 177.788 176.094 -0.098 0.000 1.050 100 V CA 2.151 64.318 62.300 -0.221 0.000 1.010 100 V CB -0.944 30.646 31.823 -0.388 0.000 0.637 100 V HN 0.382 nan 8.190 nan 0.000 0.444 101 F N 1.799 121.751 119.950 0.004 0.000 2.447 101 F HA 0.202 4.735 4.527 0.010 0.000 0.339 101 F C 0.593 176.406 175.800 0.021 0.000 1.196 101 F CA 0.688 58.689 58.000 0.002 0.000 0.969 101 F CB -1.557 37.434 39.000 -0.014 0.000 1.106 101 F HN -0.016 nan 8.300 nan 0.000 0.594 102 T N 1.861 116.526 114.554 0.185 0.000 2.881 102 T HA 0.636 4.991 4.350 0.009 0.000 0.290 102 T C -0.396 174.366 174.700 0.104 0.000 1.000 102 T CA -0.619 61.552 62.100 0.119 0.000 0.978 102 T CB 1.887 70.801 68.868 0.076 0.000 0.997 102 T HN 0.584 nan 8.240 nan 0.000 0.443 103 T N 2.671 117.277 114.554 0.087 0.000 0.583 103 T HA -0.126 4.230 4.350 0.009 0.000 0.773 103 T C 0.811 175.545 174.700 0.057 0.000 0.994 103 T CA -0.210 61.930 62.100 0.067 0.000 4.064 103 T CB -0.313 68.592 68.868 0.062 0.000 2.300 103 T HN 0.719 nan 8.240 nan 0.000 0.398 104 M N 2.431 122.058 119.600 0.045 0.000 2.088 104 M HA -0.166 4.319 4.480 0.009 0.000 0.256 104 M C 2.061 178.375 176.300 0.024 0.000 1.071 104 M CA 2.417 57.737 55.300 0.033 0.000 1.097 104 M CB -0.610 32.007 32.600 0.028 0.000 1.315 104 M HN 0.800 nan 8.290 nan 0.000 0.406 105 E N 0.481 120.696 120.200 0.026 0.000 2.063 105 E HA -0.299 4.056 4.350 0.009 0.000 0.221 105 E C 1.881 178.486 176.600 0.008 0.000 1.052 105 E CA 2.424 58.835 56.400 0.019 0.000 0.891 105 E CB -0.489 29.226 29.700 0.025 0.000 0.792 105 E HN 0.648 nan 8.360 nan 0.000 0.482 106 K N 0.437 120.847 120.400 0.016 0.000 2.044 106 K HA 0.061 4.386 4.320 0.009 0.000 0.204 106 K C 2.307 178.860 176.600 -0.077 0.000 1.049 106 K CA 0.800 57.067 56.287 -0.033 0.000 0.945 106 K CB -0.203 32.309 32.500 0.021 0.000 0.724 106 K HN 0.097 nan 8.250 nan 0.000 0.440 107 A N 1.813 124.623 122.820 -0.016 0.000 1.927 107 A HA -0.200 4.125 4.320 0.009 0.000 0.220 107 A C 2.473 180.069 177.584 0.021 0.000 1.185 107 A CA 2.236 54.278 52.037 0.008 0.000 0.639 107 A CB -1.617 17.415 19.000 0.053 0.000 0.820 107 A HN 0.456 nan 8.150 nan 0.000 0.451 108 G N -0.825 107.981 108.800 0.010 0.000 2.442 108 G HA2 -0.011 3.955 3.960 0.009 0.000 0.219 108 G HA3 -0.011 3.955 3.960 0.009 0.000 0.219 108 G C 1.729 176.633 174.900 0.005 0.000 1.141 108 G CA 1.575 46.680 45.100 0.008 0.000 0.763 108 G HN 0.888 nan 8.290 nan 0.000 0.554 109 A N 0.615 123.420 122.820 -0.026 0.000 1.859 109 A HA -0.242 4.084 4.320 0.009 0.000 0.218 109 A C 1.962 179.540 177.584 -0.009 0.000 1.209 109 A CA 2.166 54.172 52.037 -0.052 0.000 0.639 109 A CB -1.300 17.622 19.000 -0.130 0.000 0.835 109 A HN 0.556 nan 8.150 nan 0.000 0.450 110 H N -0.955 118.047 119.070 -0.114 0.000 2.375 110 H HA -0.229 4.332 4.556 0.008 0.000 0.289 110 H C 1.999 177.345 175.328 0.030 0.000 1.121 110 H CA 1.539 57.551 56.048 -0.059 0.000 1.207 110 H CB -0.209 29.587 29.762 0.056 0.000 1.355 110 H HN 0.428 nan 8.280 nan 0.000 0.486 111 L N 0.354 121.665 121.223 0.148 0.000 2.051 111 L HA -0.260 4.085 4.340 0.009 0.000 0.214 111 L C 2.434 179.326 176.870 0.036 0.000 1.076 111 L CA 1.321 56.196 54.840 0.058 0.000 0.758 111 L CB -0.186 41.883 42.059 0.016 0.000 0.890 111 L HN 0.260 nan 8.230 nan 0.000 0.433 112 K N -0.384 120.030 120.400 0.024 0.000 2.217 112 K HA -0.021 4.304 4.320 0.009 0.000 0.202 112 K C 1.986 178.588 176.600 0.003 0.000 1.051 112 K CA 1.041 57.329 56.287 0.002 0.000 0.952 112 K CB -0.485 32.007 32.500 -0.013 0.000 0.736 112 K HN 0.389 nan 8.250 nan 0.000 0.453 113 G N 0.188 109.001 108.800 0.020 0.000 2.442 113 G HA2 -0.134 3.832 3.960 0.009 0.000 0.219 113 G HA3 -0.134 3.832 3.960 0.009 0.000 0.219 113 G C 1.090 176.002 174.900 0.020 0.000 1.141 113 G CA 1.499 46.593 45.100 -0.009 0.000 0.763 113 G HN 0.486 nan 8.290 nan 0.000 0.554 114 G N -1.108 107.743 108.800 0.085 0.000 3.768 114 G HA2 0.493 4.458 3.960 0.009 0.000 0.109 114 G HA3 0.493 4.458 3.960 0.009 0.000 0.109 114 G C 0.754 175.679 174.900 0.042 0.000 1.126 114 G CA 1.068 46.216 45.100 0.079 0.000 1.143 114 G HN 1.445 nan 8.290 nan 0.000 0.407 115 A N -0.464 122.381 122.820 0.042 0.000 5.582 115 A HA 0.120 4.445 4.320 0.009 0.000 0.904 115 A C 1.197 178.700 177.584 -0.134 0.000 1.816 115 A CA 2.406 54.374 52.037 -0.114 0.000 2.991 115 A CB -0.533 18.443 19.000 -0.041 0.000 1.625 115 A HN 1.054 nan 8.150 nan 0.000 0.944 116 K N -1.999 118.279 120.400 -0.204 0.000 2.938 116 K HA 0.198 4.524 4.320 0.009 0.000 0.266 116 K C -0.019 176.416 176.600 -0.275 0.000 2.385 116 K CA 0.245 56.390 56.287 -0.237 0.000 1.352 116 K CB -0.124 32.188 32.500 -0.313 0.000 2.647 116 K HN 0.727 nan 8.250 nan 0.000 0.385 117 R N 0.531 120.750 120.500 -0.469 0.000 2.828 117 R HA 0.624 4.969 4.340 0.009 0.000 0.264 117 R C -0.529 175.612 176.300 -0.264 0.000 1.022 117 R CA -0.780 55.106 56.100 -0.356 0.000 1.021 117 R CB 0.720 30.750 30.300 -0.451 0.000 1.163 117 R HN 0.290 nan 8.270 nan 0.000 0.494 118 I N 0.047 120.546 120.570 -0.119 0.000 2.610 118 I HA 0.241 4.416 4.170 0.009 0.000 0.289 118 I C -1.068 175.052 176.117 0.004 0.000 1.163 118 I CA -0.729 60.551 61.300 -0.034 0.000 1.044 118 I CB 2.300 40.330 38.000 0.050 0.000 1.251 118 I HN 0.136 nan 8.210 nan 0.000 0.424 119 V N 7.769 127.697 119.914 0.023 0.000 2.617 119 V HA 0.519 4.644 4.120 0.009 0.000 0.298 119 V C -0.274 175.868 176.094 0.081 0.000 1.048 119 V CA -0.422 61.892 62.300 0.023 0.000 0.964 119 V CB 1.949 33.767 31.823 -0.008 0.000 1.004 119 V HN 0.441 nan 8.190 nan 0.000 0.466 120 I N 4.169 124.796 120.570 0.094 0.000 2.378 120 I HA 0.324 4.500 4.170 0.009 0.000 0.291 120 I C 0.402 176.636 176.117 0.194 0.000 0.992 120 I CA -0.140 61.245 61.300 0.141 0.000 1.154 120 I CB 1.974 40.051 38.000 0.128 0.000 1.315 120 I HN 0.588 nan 8.210 nan 0.000 0.448 121 S N 6.054 121.888 115.700 0.224 0.000 3.919 121 S HA 0.788 5.263 4.470 0.009 0.000 0.245 121 S C -0.051 174.621 174.600 0.121 0.000 1.344 121 S CA 0.146 58.527 58.200 0.301 0.000 0.896 121 S CB -0.437 62.938 63.200 0.292 0.000 1.557 121 S HN 1.139 nan 8.310 nan 0.000 0.468 122 A N 3.039 125.938 122.820 0.130 0.000 2.586 122 A HA 0.435 4.761 4.320 0.009 0.000 0.347 122 A C -3.190 174.446 177.584 0.086 0.000 0.785 122 A CA -1.213 50.852 52.037 0.046 0.000 0.574 122 A CB -0.848 18.167 19.000 0.024 0.000 1.568 122 A HN 0.517 nan 8.150 nan 0.000 0.382 123 P HA 0.468 nan 4.420 nan 0.000 0.278 123 P C 0.119 177.460 177.300 0.069 0.000 1.270 123 P CA 0.587 63.729 63.100 0.071 0.000 0.800 123 P CB 0.527 32.256 31.700 0.048 0.000 1.142 124 S N -2.823 112.917 115.700 0.067 0.000 2.542 124 S HA 0.577 5.052 4.470 0.009 0.000 0.276 124 S C 0.542 175.174 174.600 0.054 0.000 1.148 124 S CA -0.125 58.113 58.200 0.063 0.000 0.886 124 S CB 0.837 64.081 63.200 0.074 0.000 1.109 124 S HN 0.444 nan 8.310 nan 0.000 0.458 125 A N 2.667 125.514 122.820 0.046 0.000 1.836 125 A HA 0.114 4.439 4.320 0.009 0.000 0.215 125 A C 0.556 178.165 177.584 0.042 0.000 1.214 125 A CA 1.965 54.025 52.037 0.038 0.000 0.636 125 A CB -1.350 17.670 19.000 0.033 0.000 0.847 125 A HN 1.020 nan 8.150 nan 0.000 0.451 126 D N -1.490 118.935 120.400 0.042 0.000 2.175 126 D HA 0.615 5.260 4.640 0.009 0.000 0.248 126 D C -0.253 176.078 176.300 0.052 0.000 1.047 126 D CA 0.264 54.290 54.000 0.043 0.000 0.883 126 D CB 1.251 42.072 40.800 0.035 0.000 1.180 126 D HN 1.424 nan 8.370 nan 0.000 0.438 127 A N 1.433 124.288 122.820 0.059 0.000 2.426 127 A HA 0.286 4.611 4.320 0.009 0.000 0.666 127 A C -2.946 174.696 177.584 0.096 0.000 0.204 127 A CA -1.360 50.717 52.037 0.066 0.000 0.140 127 A CB -1.618 17.419 19.000 0.062 0.000 3.836 127 A HN 0.549 nan 8.150 nan 0.000 0.535 128 P HA 0.487 nan 4.420 nan 0.000 0.268 128 P C -0.362 177.074 177.300 0.226 0.000 1.204 128 P CA 0.296 63.508 63.100 0.188 0.000 0.768 128 P CB 0.471 32.226 31.700 0.092 0.000 0.842 129 M N 3.313 123.162 119.600 0.415 0.000 2.327 129 M HA 0.571 5.056 4.480 0.009 0.000 0.298 129 M C -1.745 174.982 176.300 0.712 0.000 1.065 129 M CA -0.328 55.212 55.300 0.399 0.000 0.916 129 M CB 1.077 33.798 32.600 0.202 0.000 1.630 129 M HN 0.100 nan 8.290 nan 0.000 0.442 130 F N 2.713 122.678 119.950 0.026 0.000 2.692 130 F HA 0.881 5.413 4.527 0.008 0.000 0.320 130 F C -0.686 175.102 175.800 -0.021 0.000 1.123 130 F CA -1.071 56.925 58.000 -0.005 0.000 0.961 130 F CB 1.803 40.789 39.000 -0.024 0.000 1.383 130 F HN 0.401 nan 8.300 nan 0.000 0.483 131 V N 1.197 121.192 119.914 0.136 0.000 3.147 131 V HA 0.343 4.468 4.120 0.009 0.000 0.299 131 V C -0.152 175.915 176.094 -0.045 0.000 1.302 131 V CA -0.793 61.526 62.300 0.032 0.000 1.015 131 V CB 2.254 34.088 31.823 0.019 0.000 1.086 131 V HN 0.708 nan 8.190 nan 0.000 0.437 132 M N 2.756 122.311 119.600 -0.076 0.000 2.117 132 M HA 0.036 4.521 4.480 0.009 0.000 0.262 132 M C 1.962 178.186 176.300 -0.127 0.000 1.065 132 M CA 2.644 57.876 55.300 -0.114 0.000 1.114 132 M CB -1.608 30.936 32.600 -0.093 0.000 1.361 132 M HN 1.089 nan 8.290 nan 0.000 0.408 133 G N -0.083 108.656 108.800 -0.101 0.000 2.587 133 G HA2 -0.182 3.784 3.960 0.009 0.000 0.217 133 G HA3 -0.182 3.784 3.960 0.009 0.000 0.217 133 G C 1.357 176.133 174.900 -0.206 0.000 1.240 133 G CA 2.006 47.042 45.100 -0.107 0.000 0.794 133 G HN 0.439 nan 8.290 nan 0.000 0.580 134 V N 2.005 121.766 119.914 -0.255 0.000 3.041 134 V HA -0.141 3.985 4.120 0.009 0.000 0.260 134 V C 2.472 178.188 176.094 -0.630 0.000 1.105 134 V CA 1.499 63.542 62.300 -0.430 0.000 1.125 134 V CB -1.052 30.629 31.823 -0.237 0.000 0.730 134 V HN 0.684 nan 8.190 nan 0.000 0.479 135 N N 0.398 118.867 118.700 -0.385 0.000 2.064 135 N HA -0.398 4.348 4.740 0.009 0.000 0.200 135 N C 0.992 176.449 175.510 -0.089 0.000 1.028 135 N CA 2.412 55.325 53.050 -0.228 0.000 0.880 135 N CB -0.716 37.674 38.487 -0.161 0.000 1.062 135 N HN 0.633 nan 8.380 nan 0.000 0.454 136 H N -0.572 118.551 119.070 0.088 0.000 1.452 136 H HA -0.234 4.327 4.556 0.009 0.000 0.090 136 H C 1.012 176.573 175.328 0.388 0.000 2.811 136 H CA 1.101 57.264 56.048 0.192 0.000 1.901 136 H CB -1.485 28.349 29.762 0.120 0.000 2.257 136 H HN 0.319 nan 8.280 nan 0.000 0.961 137 F N 2.336 122.470 119.950 0.306 0.000 2.546 137 F HA -0.067 4.465 4.527 0.008 0.000 0.298 137 F C 2.222 178.179 175.800 0.261 0.000 1.120 137 F CA 1.487 59.628 58.000 0.236 0.000 1.456 137 F CB -0.647 38.430 39.000 0.128 0.000 1.088 137 F HN 0.318 nan 8.300 nan 0.000 0.572 138 K N -0.377 120.229 120.400 0.343 0.000 2.066 138 K HA -0.309 4.016 4.320 0.009 0.000 0.221 138 K C 0.479 177.386 176.600 0.511 0.000 1.056 138 K CA 1.687 58.087 56.287 0.189 0.000 0.950 138 K CB -0.877 31.460 32.500 -0.272 0.000 0.726 138 K HN 0.186 nan 8.250 nan 0.000 0.456 139 Y N 0.049 120.804 120.300 0.757 0.000 2.526 139 Y HA 0.224 4.779 4.550 0.009 0.000 0.330 139 Y C -0.403 175.626 175.900 0.215 0.000 1.156 139 Y CA -0.281 58.125 58.100 0.511 0.000 1.419 139 Y CB 0.532 39.292 38.460 0.500 0.000 1.250 139 Y HN 0.188 nan 8.280 nan 0.000 0.540 140 A N 4.933 127.299 122.820 -0.758 0.000 2.540 140 A HA 0.256 4.581 4.320 0.009 0.000 0.297 140 A C 0.417 177.588 177.584 -0.689 0.000 1.056 140 A CA -0.446 51.216 52.037 -0.625 0.000 0.700 140 A CB 0.645 19.371 19.000 -0.456 0.000 1.280 140 A HN 0.939 nan 8.150 nan 0.000 0.398 141 N N 1.440 119.873 118.700 -0.445 0.000 2.238 141 N HA -0.366 4.379 4.740 0.009 0.000 0.200 141 N C 1.886 177.279 175.510 -0.196 0.000 0.968 141 N CA 1.859 54.766 53.050 -0.239 0.000 0.922 141 N CB -0.177 38.245 38.487 -0.109 0.000 1.059 141 N HN 0.875 nan 8.380 nan 0.000 0.551 142 S N 0.349 115.935 115.700 -0.191 0.000 2.464 142 S HA -0.185 4.290 4.470 0.009 0.000 0.255 142 S C 0.569 175.102 174.600 -0.112 0.000 1.027 142 S CA 0.881 59.005 58.200 -0.126 0.000 0.994 142 S CB -0.296 62.832 63.200 -0.120 0.000 0.769 142 S HN 0.238 nan 8.310 nan 0.000 0.502 143 L N 0.803 121.922 121.223 -0.174 0.000 2.292 143 L HA 0.500 4.845 4.340 0.009 0.000 0.284 143 L C 0.773 177.627 176.870 -0.026 0.000 1.065 143 L CA -0.059 54.717 54.840 -0.106 0.000 0.806 143 L CB 1.709 43.673 42.059 -0.158 0.000 1.175 143 L HN 0.033 nan 8.230 nan 0.000 0.431 144 K N 3.391 123.785 120.400 -0.010 0.000 2.380 144 K HA 0.379 4.704 4.320 0.009 0.000 0.200 144 K C -0.021 176.564 176.600 -0.026 0.000 1.201 144 K CA 0.064 56.332 56.287 -0.030 0.000 0.916 144 K CB 0.566 33.040 32.500 -0.043 0.000 1.187 144 K HN 0.574 nan 8.250 nan 0.000 0.498 145 I N -0.742 119.826 120.570 -0.004 0.000 2.740 145 I HA 0.593 4.768 4.170 0.009 0.000 0.303 145 I C -1.161 174.950 176.117 -0.009 0.000 1.044 145 I CA -1.117 60.179 61.300 -0.006 0.000 1.064 145 I CB 2.253 40.255 38.000 0.003 0.000 1.249 145 I HN 0.138 nan 8.210 nan 0.000 0.433 146 I N 3.387 123.936 120.570 -0.034 0.000 3.066 146 I HA 0.629 4.804 4.170 0.009 0.000 0.307 146 I C -1.721 174.375 176.117 -0.034 0.000 1.366 146 I CA -0.133 61.110 61.300 -0.095 0.000 0.972 146 I CB 2.341 40.195 38.000 -0.244 0.000 1.307 146 I HN 0.788 nan 8.210 nan 0.000 0.470 147 S N 2.897 118.593 115.700 -0.007 0.000 2.569 147 S HA 0.579 5.054 4.470 0.009 0.000 0.280 147 S C -1.437 173.227 174.600 0.107 0.000 1.111 147 S CA -0.615 57.630 58.200 0.074 0.000 0.887 147 S CB 1.537 64.804 63.200 0.112 0.000 1.095 147 S HN 0.704 nan 8.310 nan 0.000 0.476 148 N N 1.981 120.764 118.700 0.138 0.000 2.476 148 N HA 0.628 5.374 4.740 0.009 0.000 0.257 148 N C -0.005 175.671 175.510 0.277 0.000 0.970 148 N CA -0.108 53.032 53.050 0.149 0.000 0.938 148 N CB 1.385 39.877 38.487 0.008 0.000 1.144 148 N HN 0.896 nan 8.380 nan 0.000 0.500 149 A N 2.345 125.292 122.820 0.213 0.000 2.671 149 A HA -0.028 4.297 4.320 0.009 0.000 0.227 149 A C 0.944 178.682 177.584 0.258 0.000 1.122 149 A CA 0.457 52.608 52.037 0.191 0.000 0.846 149 A CB -0.292 18.789 19.000 0.135 0.000 1.001 149 A HN 0.694 nan 8.150 nan 0.000 0.506 150 S N -0.424 115.354 115.700 0.130 0.000 2.572 150 S HA 0.039 4.514 4.470 0.009 0.000 0.262 150 S C 1.712 176.360 174.600 0.080 0.000 1.375 150 S CA -0.025 58.197 58.200 0.037 0.000 0.996 150 S CB -0.466 62.742 63.200 0.013 0.000 0.892 150 S HN 1.684 nan 8.310 nan 0.000 0.562 151 C N 1.730 121.005 119.300 -0.041 0.000 2.376 151 C HA -0.061 4.404 4.460 0.009 0.000 0.275 151 C C 2.678 177.878 174.990 0.350 0.000 1.200 151 C CA 1.561 60.627 59.018 0.081 0.000 1.756 151 C CB -2.279 25.461 27.740 -0.001 0.000 2.050 151 C HN 0.919 nan 8.230 nan 0.000 0.460 152 T N -0.148 114.534 114.554 0.215 0.000 2.894 152 T HA -0.053 4.302 4.350 0.009 0.000 0.258 152 T C 1.933 176.789 174.700 0.260 0.000 1.043 152 T CA 1.978 64.311 62.100 0.387 0.000 1.141 152 T CB -0.482 68.342 68.868 -0.073 0.000 0.873 152 T HN 0.665 nan 8.240 nan 0.000 0.449 153 T N 2.088 116.719 114.554 0.130 0.000 2.915 153 T HA -0.068 4.287 4.350 0.009 0.000 0.269 153 T C 1.948 176.703 174.700 0.092 0.000 1.071 153 T CA 0.751 62.899 62.100 0.080 0.000 1.132 153 T CB -0.265 68.636 68.868 0.055 0.000 0.878 153 T HN 0.239 nan 8.240 nan 0.000 0.479 154 N N 0.474 119.265 118.700 0.152 0.000 2.354 154 N HA -0.045 4.701 4.740 0.009 0.000 0.179 154 N C 2.074 177.631 175.510 0.078 0.000 1.021 154 N CA 0.651 53.783 53.050 0.137 0.000 0.887 154 N CB -0.606 38.025 38.487 0.239 0.000 0.974 154 N HN 0.433 nan 8.380 nan 0.000 0.437 155 C N -0.374 118.972 119.300 0.076 0.000 2.475 155 C HA 0.169 4.635 4.460 0.009 0.000 0.279 155 C C 2.500 177.427 174.990 -0.105 0.000 1.322 155 C CA 0.169 59.135 59.018 -0.088 0.000 1.734 155 C CB -1.220 26.241 27.740 -0.464 0.000 2.005 155 C HN 0.390 nan 8.230 nan 0.000 0.495 156 L N 1.890 123.081 121.223 -0.053 0.000 2.095 156 L HA 0.242 4.587 4.340 0.009 0.000 0.204 156 L C 2.814 179.658 176.870 -0.044 0.000 1.080 156 L CA 2.056 56.863 54.840 -0.055 0.000 0.759 156 L CB -1.115 40.924 42.059 -0.034 0.000 0.914 156 L HN 0.376 nan 8.230 nan 0.000 0.439 157 A N 0.566 123.367 122.820 -0.031 0.000 1.915 157 A HA -0.228 4.097 4.320 0.009 0.000 0.220 157 A C -0.138 177.417 177.584 -0.047 0.000 1.198 157 A CA 2.427 54.440 52.037 -0.040 0.000 0.647 157 A CB -2.248 16.729 19.000 -0.039 0.000 0.825 157 A HN 0.421 nan 8.150 nan 0.000 0.456 158 P HA -0.158 nan 4.420 nan 0.000 0.213 158 P C 1.757 179.022 177.300 -0.058 0.000 1.170 158 P CA 1.114 64.184 63.100 -0.050 0.000 0.898 158 P CB -0.275 31.399 31.700 -0.043 0.000 0.787 159 L N -0.599 120.586 121.223 -0.064 0.000 2.051 159 L HA -0.240 4.105 4.340 0.009 0.000 0.214 159 L C 2.385 179.217 176.870 -0.064 0.000 1.076 159 L CA 2.394 57.184 54.840 -0.083 0.000 0.758 159 L CB -1.399 40.619 42.059 -0.069 0.000 0.890 159 L HN -0.076 nan 8.230 nan 0.000 0.433 160 A N -0.831 121.965 122.820 -0.039 0.000 1.841 160 A HA -0.254 4.071 4.320 0.009 0.000 0.216 160 A C 2.389 179.990 177.584 0.029 0.000 1.199 160 A CA 1.989 54.023 52.037 -0.006 0.000 0.621 160 A CB -0.765 18.221 19.000 -0.024 0.000 0.835 160 A HN 0.356 nan 8.150 nan 0.000 0.445 161 K N -0.414 119.991 120.400 0.008 0.000 2.059 161 K HA -0.163 4.162 4.320 0.009 0.000 0.212 161 K C 2.008 178.605 176.600 -0.005 0.000 1.050 161 K CA 1.802 58.106 56.287 0.029 0.000 0.927 161 K CB -0.836 31.671 32.500 0.012 0.000 0.714 161 K HN 0.268 nan 8.250 nan 0.000 0.447 162 V N 0.913 120.787 119.914 -0.067 0.000 2.490 162 V HA -0.230 3.896 4.120 0.009 0.000 0.250 162 V C 2.311 178.362 176.094 -0.071 0.000 1.061 162 V CA 1.429 63.629 62.300 -0.167 0.000 1.064 162 V CB -0.168 31.556 31.823 -0.165 0.000 0.670 162 V HN 0.251 nan 8.190 nan 0.000 0.461 163 I N -1.388 119.207 120.570 0.042 0.000 2.270 163 I HA -0.123 4.052 4.170 0.009 0.000 0.239 163 I C 2.410 178.682 176.117 0.258 0.000 1.080 163 I CA 1.455 62.861 61.300 0.176 0.000 1.383 163 I CB -0.277 37.746 38.000 0.037 0.000 1.097 163 I HN 0.426 nan 8.210 nan 0.000 0.420 164 H N 1.457 120.581 119.070 0.090 0.000 2.267 164 H HA -0.237 4.325 4.556 0.009 0.000 0.297 164 H C 1.742 177.136 175.328 0.110 0.000 1.080 164 H CA 2.535 58.635 56.048 0.087 0.000 1.278 164 H CB -0.429 29.358 29.762 0.041 0.000 1.365 164 H HN 0.436 nan 8.280 nan 0.000 0.489 165 D N -1.096 119.307 120.400 0.005 0.000 2.218 165 D HA -0.161 4.484 4.640 0.009 0.000 0.204 165 D C 1.453 177.776 176.300 0.038 0.000 0.976 165 D CA 1.237 55.208 54.000 -0.048 0.000 0.853 165 D CB -0.602 40.237 40.800 0.066 0.000 0.939 165 D HN 0.512 nan 8.370 nan 0.000 0.481 166 H N -1.881 117.129 119.070 -0.100 0.000 2.562 166 H HA 0.284 4.846 4.556 0.009 0.000 0.267 166 H C 0.689 175.758 175.328 -0.430 0.000 0.959 166 H CA 0.154 56.039 56.048 -0.272 0.000 1.204 166 H CB 0.171 29.721 29.762 -0.353 0.000 1.430 166 H HN 0.161 nan 8.280 nan 0.000 0.545 167 F N -2.208 117.756 119.950 0.023 0.000 2.912 167 F HA 0.370 4.902 4.527 0.009 0.000 0.357 167 F C 1.622 177.403 175.800 -0.031 0.000 1.003 167 F CA 0.497 58.496 58.000 -0.002 0.000 1.132 167 F CB 1.501 40.514 39.000 0.022 0.000 1.055 167 F HN 0.263 nan 8.300 nan 0.000 0.572 168 G N 0.976 109.836 108.800 0.100 0.000 1.829 168 G HA2 -0.073 3.893 3.960 0.009 0.000 0.214 168 G HA3 -0.073 3.893 3.960 0.009 0.000 0.214 168 G C -0.215 174.750 174.900 0.109 0.000 1.627 168 G CA -0.422 44.707 45.100 0.048 0.000 1.390 168 G HN 0.121 nan 8.290 nan 0.000 0.458 169 I N -0.279 120.368 120.570 0.128 0.000 8.102 169 I HA -0.104 4.071 4.170 0.009 0.000 0.126 169 I C -0.294 175.898 176.117 0.126 0.000 1.850 169 I CA 0.435 61.812 61.300 0.129 0.000 2.038 169 I CB -0.875 37.245 38.000 0.200 0.000 3.769 169 I HN 1.078 nan 8.210 nan 0.000 0.169 170 V N 3.911 123.872 119.914 0.078 0.000 2.483 170 V HA 0.615 4.741 4.120 0.009 0.000 0.297 170 V C 0.060 176.181 176.094 0.045 0.000 1.027 170 V CA -0.815 61.524 62.300 0.065 0.000 0.855 170 V CB 1.628 33.491 31.823 0.066 0.000 0.995 170 V HN 0.789 nan 8.190 nan 0.000 0.424 171 E N 1.739 121.960 120.200 0.034 0.000 7.415 171 E HA 0.055 4.410 4.350 0.009 0.000 0.435 171 E C 0.120 176.721 176.600 0.002 0.000 0.434 171 E CA 1.062 57.477 56.400 0.025 0.000 0.755 171 E CB -0.403 29.325 29.700 0.047 0.000 0.947 171 E HN 1.390 nan 8.360 nan 0.000 0.284 172 G N 2.500 111.293 108.800 -0.012 0.000 2.739 172 G HA2 0.592 4.557 3.960 0.009 0.000 0.292 172 G HA3 0.592 4.557 3.960 0.009 0.000 0.292 172 G C -1.117 173.764 174.900 -0.032 0.000 1.444 172 G CA -0.735 44.341 45.100 -0.041 0.000 1.144 172 G HN 0.275 nan 8.290 nan 0.000 0.550 173 L N 2.105 123.308 121.223 -0.033 0.000 2.303 173 L HA 0.842 5.187 4.340 0.009 0.000 0.266 173 L C 0.147 176.994 176.870 -0.038 0.000 1.011 173 L CA -0.989 53.836 54.840 -0.024 0.000 0.818 173 L CB 2.556 44.616 42.059 0.002 0.000 1.326 173 L HN 0.599 nan 8.230 nan 0.000 0.435 174 M N 0.618 120.194 119.600 -0.041 0.000 2.569 174 M HA 0.548 5.033 4.480 0.009 0.000 0.279 174 M C -1.777 174.480 176.300 -0.072 0.000 1.253 174 M CA -0.180 55.087 55.300 -0.055 0.000 0.867 174 M CB 2.581 35.143 32.600 -0.063 0.000 1.727 174 M HN 0.575 nan 8.290 nan 0.000 0.467 175 T N 0.939 115.445 114.554 -0.079 0.000 2.916 175 T HA 0.556 4.912 4.350 0.009 0.000 0.305 175 T C -1.666 172.957 174.700 -0.128 0.000 1.119 175 T CA -0.208 61.817 62.100 -0.126 0.000 1.008 175 T CB 1.768 70.641 68.868 0.008 0.000 1.129 175 T HN 0.808 nan 8.240 nan 0.000 0.480 176 T N 3.417 117.845 114.554 -0.209 0.000 2.847 176 T HA 0.507 4.862 4.350 0.009 0.000 0.291 176 T C -0.708 173.918 174.700 -0.123 0.000 0.998 176 T CA -0.459 61.545 62.100 -0.161 0.000 0.967 176 T CB 0.443 69.157 68.868 -0.256 0.000 0.954 176 T HN 0.472 nan 8.240 nan 0.000 0.441 177 V N 7.303 127.197 119.914 -0.035 0.000 2.326 177 V HA 0.252 4.377 4.120 0.009 0.000 0.249 177 V C 0.505 176.634 176.094 0.058 0.000 1.114 177 V CA -0.525 61.801 62.300 0.044 0.000 1.028 177 V CB -0.840 30.997 31.823 0.023 0.000 1.170 177 V HN 0.796 nan 8.190 nan 0.000 0.494 178 H N 2.997 122.025 119.070 -0.071 0.000 2.505 178 H HA 0.742 5.305 4.556 0.012 0.000 0.355 178 H C 0.255 175.550 175.328 -0.055 0.000 1.179 178 H CA 0.027 56.001 56.048 -0.124 0.000 1.343 178 H CB 1.734 31.406 29.762 -0.150 0.000 1.501 178 H HN 0.661 nan 8.280 nan 0.000 0.569 179 A N 3.143 125.830 122.820 -0.222 0.000 2.269 179 A HA 0.478 4.804 4.320 0.009 0.000 0.319 179 A C 0.004 177.365 177.584 -0.372 0.000 1.110 179 A CA -0.654 51.253 52.037 -0.216 0.000 0.847 179 A CB 0.018 18.936 19.000 -0.135 0.000 1.161 179 A HN 0.801 nan 8.150 nan 0.000 0.497 180 I N -0.379 120.072 120.570 -0.199 0.000 2.634 180 I HA 0.469 4.644 4.170 0.009 0.000 0.284 180 I C 0.583 176.590 176.117 -0.184 0.000 1.124 180 I CA -0.155 61.047 61.300 -0.164 0.000 1.417 180 I CB 0.645 38.597 38.000 -0.081 0.000 1.396 180 I HN 0.683 nan 8.210 nan 0.000 0.571 181 T N 2.413 116.877 114.554 -0.151 0.000 2.880 181 T HA 0.627 4.982 4.350 0.009 0.000 0.279 181 T C 1.073 175.734 174.700 -0.065 0.000 0.990 181 T CA -0.297 61.735 62.100 -0.115 0.000 0.938 181 T CB 1.385 70.204 68.868 -0.082 0.000 1.206 181 T HN 0.786 nan 8.240 nan 0.000 0.573 182 A N 0.458 123.248 122.820 -0.050 0.000 1.897 182 A HA 0.063 4.389 4.320 0.009 0.000 0.215 182 A C 2.330 179.894 177.584 -0.034 0.000 1.181 182 A CA 1.565 53.581 52.037 -0.035 0.000 0.620 182 A CB -1.585 17.398 19.000 -0.029 0.000 0.821 182 A HN 0.926 nan 8.150 nan 0.000 0.443 183 T N -0.729 113.805 114.554 -0.033 0.000 3.072 183 T HA 0.024 4.379 4.350 0.009 0.000 0.266 183 T C 0.899 175.589 174.700 -0.018 0.000 1.127 183 T CA 0.618 62.703 62.100 -0.026 0.000 1.107 183 T CB -0.220 68.637 68.868 -0.018 0.000 0.910 183 T HN 0.548 nan 8.240 nan 0.000 0.513 184 Q N 1.239 121.028 119.800 -0.020 0.000 2.286 184 Q HA 0.315 4.661 4.340 0.009 0.000 0.257 184 Q C -0.569 175.425 176.000 -0.010 0.000 0.941 184 Q CA -0.068 55.729 55.803 -0.009 0.000 0.912 184 Q CB 0.592 29.321 28.738 -0.016 0.000 1.192 184 Q HN 0.275 nan 8.270 nan 0.000 0.410 185 K N 1.198 121.597 120.400 -0.001 0.000 2.166 185 K HA 0.436 4.761 4.320 0.009 0.000 0.245 185 K C -0.969 175.632 176.600 0.002 0.000 0.967 185 K CA -0.634 55.651 56.287 -0.003 0.000 0.863 185 K CB 1.671 34.170 32.500 -0.001 0.000 1.107 185 K HN 0.604 nan 8.250 nan 0.000 0.436 186 T N -0.490 114.063 114.554 -0.002 0.000 2.829 186 T HA 0.525 4.881 4.350 0.009 0.000 0.282 186 T C 0.321 175.022 174.700 0.002 0.000 0.990 186 T CA -0.628 61.472 62.100 0.001 0.000 1.028 186 T CB 0.834 69.701 68.868 -0.002 0.000 0.951 186 T HN 0.614 nan 8.240 nan 0.000 0.460 187 V N -0.285 119.632 119.914 0.006 0.000 0.690 187 V HA -0.187 3.938 4.120 0.009 0.000 0.092 187 V C -0.741 175.362 176.094 0.014 0.000 0.777 187 V CA 0.363 62.667 62.300 0.008 0.000 3.098 187 V CB -1.808 30.017 31.823 0.003 0.000 0.187 187 V HN 0.969 nan 8.190 nan 0.000 0.081 188 D N -0.945 119.464 120.400 0.016 0.000 2.531 188 D HA 0.933 5.578 4.640 0.009 0.000 0.244 188 D C -0.272 176.038 176.300 0.017 0.000 1.090 188 D CA 0.571 54.587 54.000 0.027 0.000 0.989 188 D CB 2.076 42.898 40.800 0.035 0.000 1.433 188 D HN 1.056 nan 8.370 nan 0.000 0.492 189 S N -1.242 114.470 115.700 0.020 0.000 2.627 189 S HA 0.344 4.819 4.470 0.009 0.000 0.270 189 S C -2.327 172.247 174.600 -0.044 0.000 1.147 189 S CA -0.686 57.507 58.200 -0.011 0.000 0.944 189 S CB 0.044 63.230 63.200 -0.022 0.000 1.201 189 S HN 0.304 nan 8.310 nan 0.000 0.479 190 P HA 0.329 nan 4.420 nan 0.000 0.212 190 P C 0.317 177.496 177.300 -0.202 0.000 1.180 190 P CA 0.718 63.730 63.100 -0.148 0.000 0.770 190 P CB -0.050 31.577 31.700 -0.121 0.000 0.568 191 S N -3.886 111.696 115.700 -0.196 0.000 6.840 191 S HA 0.422 4.897 4.470 0.009 0.000 0.107 191 S C -0.029 174.460 174.600 -0.185 0.000 1.483 191 S CA 0.147 58.228 58.200 -0.198 0.000 1.098 191 S CB -1.122 61.869 63.200 -0.349 0.000 1.048 191 S HN 0.922 nan 8.310 nan 0.000 0.496 192 G N 1.288 109.939 108.800 -0.249 0.000 2.340 192 G HA2 0.372 4.337 3.960 0.009 0.000 0.282 192 G HA3 0.372 4.337 3.960 0.009 0.000 0.282 192 G C -1.787 173.053 174.900 -0.099 0.000 1.312 192 G CA -0.069 44.929 45.100 -0.171 0.000 0.942 192 G HN 1.217 nan 8.290 nan 0.000 0.495 193 K N -0.167 120.203 120.400 -0.050 0.000 2.472 193 K HA 0.220 4.546 4.320 0.009 0.000 0.269 193 K C 0.916 177.542 176.600 0.043 0.000 1.056 193 K CA 0.740 57.027 56.287 -0.000 0.000 1.158 193 K CB 0.712 33.205 32.500 -0.010 0.000 0.821 193 K HN 2.056 nan 8.250 nan 0.000 0.486 194 L N 2.597 123.868 121.223 0.081 0.000 4.383 194 L HA -0.254 4.092 4.340 0.009 0.000 0.402 194 L C 0.699 177.683 176.870 0.190 0.000 0.803 194 L CA 2.293 57.191 54.840 0.097 0.000 2.175 194 L CB -2.064 40.027 42.059 0.055 0.000 1.434 194 L HN 1.171 nan 8.230 nan 0.000 0.591 195 W N -0.148 121.149 121.300 -0.006 0.000 1.772 195 W HA -0.484 4.179 4.660 0.004 0.000 0.288 195 W C 1.627 178.144 176.519 -0.003 0.000 1.867 195 W CA 3.882 61.225 57.345 -0.003 0.000 2.186 195 W CB -1.177 28.283 29.460 0.000 0.000 0.953 195 W HN 0.507 nan 8.180 nan 0.000 0.446 196 R N 0.109 120.858 120.500 0.415 0.000 3.804 196 R HA -0.109 4.236 4.340 0.009 0.000 0.459 196 R C 1.401 177.875 176.300 0.291 0.000 1.009 196 R CA 3.177 59.424 56.100 0.245 0.000 1.210 196 R CB -2.102 28.283 30.300 0.141 0.000 1.860 196 R HN 1.755 nan 8.270 nan 0.000 0.526 197 G N -1.248 107.912 108.800 0.599 0.000 2.480 197 G HA2 -0.291 3.674 3.960 0.009 0.000 0.246 197 G HA3 -0.291 3.674 3.960 0.009 0.000 0.246 197 G C 1.254 176.327 174.900 0.289 0.000 1.073 197 G CA 1.315 46.700 45.100 0.475 0.000 0.643 197 G HN 1.623 nan 8.290 nan 0.000 0.525 198 G N 0.227 109.121 108.800 0.156 0.000 2.467 198 G HA2 -0.173 3.792 3.960 0.009 0.000 0.302 198 G HA3 -0.173 3.792 3.960 0.009 0.000 0.302 198 G C 0.454 175.400 174.900 0.077 0.000 0.930 198 G CA 1.658 46.797 45.100 0.065 0.000 1.008 198 G HN 1.640 nan 8.290 nan 0.000 0.512 199 R N -0.587 119.976 120.500 0.104 0.000 2.886 199 R HA 0.549 4.894 4.340 0.009 0.000 0.306 199 R C 1.009 177.349 176.300 0.066 0.000 1.300 199 R CA 0.549 56.710 56.100 0.101 0.000 1.441 199 R CB -0.152 30.242 30.300 0.158 0.000 1.328 199 R HN 0.873 nan 8.270 nan 0.000 0.629 200 G N -0.401 108.426 108.800 0.045 0.000 2.458 200 G HA2 0.367 4.332 3.960 0.009 0.000 0.066 200 G HA3 0.367 4.332 3.960 0.009 0.000 0.066 200 G C -0.171 174.742 174.900 0.022 0.000 0.986 200 G CA -0.112 45.008 45.100 0.032 0.000 1.131 200 G HN 0.894 nan 8.290 nan 0.000 0.453 201 A N -1.881 120.951 122.820 0.020 0.000 3.568 201 A HA 0.507 4.832 4.320 0.009 0.000 0.225 201 A C 2.016 179.607 177.584 0.011 0.000 1.298 201 A CA 2.335 54.379 52.037 0.012 0.000 1.170 201 A CB -1.547 17.458 19.000 0.008 0.000 0.810 201 A HN 2.407 nan 8.150 nan 0.000 0.390 202 A N -0.382 122.444 122.820 0.009 0.000 2.132 202 A HA 0.249 4.574 4.320 0.009 0.000 0.213 202 A C 1.802 179.391 177.584 0.009 0.000 1.154 202 A CA 1.696 53.738 52.037 0.008 0.000 0.753 202 A CB -0.397 18.607 19.000 0.007 0.000 0.826 202 A HN 0.677 nan 8.150 nan 0.000 0.469 203 Q N -0.378 119.428 119.800 0.010 0.000 2.226 203 Q HA 0.119 4.464 4.340 0.009 0.000 0.199 203 Q C -0.203 175.801 176.000 0.007 0.000 0.945 203 Q CA 0.350 56.158 55.803 0.008 0.000 0.861 203 Q CB -0.080 28.664 28.738 0.009 0.000 0.953 203 Q HN 0.440 nan 8.270 nan 0.000 0.490 204 N N 1.370 120.077 118.700 0.012 0.000 2.384 204 N HA 0.240 4.986 4.740 0.009 0.000 0.301 204 N C -0.982 174.538 175.510 0.017 0.000 1.133 204 N CA -0.441 52.615 53.050 0.010 0.000 0.853 204 N CB 2.032 40.528 38.487 0.015 0.000 1.241 204 N HN 0.095 nan 8.380 nan 0.000 0.502 205 L N 2.830 124.057 121.223 0.007 0.000 2.302 205 L HA 0.358 4.703 4.340 0.009 0.000 0.285 205 L C -0.932 175.960 176.870 0.036 0.000 1.090 205 L CA -0.232 54.618 54.840 0.016 0.000 0.866 205 L CB -0.392 41.651 42.059 -0.026 0.000 1.244 205 L HN 0.287 nan 8.230 nan 0.000 0.435 206 I N 7.598 128.223 120.570 0.091 0.000 2.396 206 I HA 0.308 4.483 4.170 0.009 0.000 0.289 206 I C -1.821 174.457 176.117 0.267 0.000 1.056 206 I CA -2.812 58.562 61.300 0.124 0.000 1.365 206 I CB 0.675 38.735 38.000 0.100 0.000 1.407 206 I HN 0.432 nan 8.210 nan 0.000 0.509 207 P HA 0.357 nan 4.420 nan 0.000 0.269 207 P C -0.831 176.611 177.300 0.236 0.000 1.209 207 P CA -0.188 63.214 63.100 0.503 0.000 0.776 207 P CB 0.924 32.763 31.700 0.233 0.000 0.876 208 A N 1.392 124.236 122.820 0.039 0.000 2.586 208 A HA 0.586 4.912 4.320 0.009 0.000 0.291 208 A C -0.845 176.643 177.584 -0.160 0.000 1.062 208 A CA -0.465 51.534 52.037 -0.064 0.000 0.666 208 A CB 0.932 19.898 19.000 -0.056 0.000 1.281 208 A HN 0.368 nan 8.150 nan 0.000 0.421 209 S N -0.644 115.001 115.700 -0.091 0.000 2.608 209 S HA 0.901 5.376 4.470 0.009 0.000 0.291 209 S C -0.265 174.274 174.600 -0.102 0.000 1.146 209 S CA 0.064 58.211 58.200 -0.089 0.000 1.043 209 S CB 1.154 64.330 63.200 -0.039 0.000 1.037 209 S HN 1.033 nan 8.310 nan 0.000 0.520 210 T N 1.221 115.714 114.554 -0.103 0.000 2.802 210 T HA 0.547 4.903 4.350 0.009 0.000 0.311 210 T C -0.273 174.385 174.700 -0.070 0.000 1.405 210 T CA -0.515 61.525 62.100 -0.101 0.000 1.016 210 T CB 1.484 70.259 68.868 -0.155 0.000 1.352 210 T HN 0.681 nan 8.240 nan 0.000 0.498 211 G N 0.306 109.074 108.800 -0.054 0.000 4.912 211 G HA2 0.523 4.488 3.960 0.009 0.000 0.307 211 G HA3 0.523 4.488 3.960 0.009 0.000 0.307 211 G C 0.989 175.871 174.900 -0.030 0.000 1.381 211 G CA 0.262 45.341 45.100 -0.035 0.000 1.057 211 G HN 0.850 nan 8.290 nan 0.000 0.593 212 A N 0.692 123.487 122.820 -0.041 0.000 1.972 212 A HA 0.267 4.592 4.320 0.009 0.000 0.219 212 A C 2.663 180.230 177.584 -0.029 0.000 1.169 212 A CA 2.117 54.135 52.037 -0.032 0.000 0.635 212 A CB -0.325 18.650 19.000 -0.042 0.000 0.810 212 A HN 0.901 nan 8.150 nan 0.000 0.446 213 A N 0.226 123.027 122.820 -0.032 0.000 1.844 213 A HA -0.215 4.110 4.320 0.009 0.000 0.214 213 A C 2.136 179.706 177.584 -0.024 0.000 1.217 213 A CA 1.904 53.924 52.037 -0.028 0.000 0.644 213 A CB -0.674 18.311 19.000 -0.025 0.000 0.850 213 A HN 0.355 nan 8.150 nan 0.000 0.456 214 K N -0.530 119.860 120.400 -0.017 0.000 2.044 214 K HA -0.207 4.119 4.320 0.009 0.000 0.210 214 K C 2.363 178.957 176.600 -0.010 0.000 1.049 214 K CA 1.493 57.773 56.287 -0.011 0.000 0.927 214 K CB -0.802 31.696 32.500 -0.003 0.000 0.713 214 K HN 0.504 nan 8.250 nan 0.000 0.443 215 A N 1.067 123.883 122.820 -0.007 0.000 1.842 215 A HA -0.188 4.137 4.320 0.009 0.000 0.217 215 A C 2.450 180.028 177.584 -0.010 0.000 1.206 215 A CA 2.444 54.482 52.037 0.001 0.000 0.630 215 A CB -0.993 18.011 19.000 0.005 0.000 0.839 215 A HN 0.114 nan 8.150 nan 0.000 0.447 216 V N 0.198 120.100 119.914 -0.021 0.000 2.594 216 V HA -0.145 3.980 4.120 0.009 0.000 0.253 216 V C 2.734 178.798 176.094 -0.051 0.000 1.069 216 V CA 1.635 63.914 62.300 -0.036 0.000 1.082 216 V CB -1.725 30.073 31.823 -0.041 0.000 0.680 216 V HN 0.680 nan 8.190 nan 0.000 0.469 217 G N 0.871 109.643 108.800 -0.046 0.000 2.514 217 G HA2 -0.269 3.696 3.960 0.009 0.000 0.217 217 G HA3 -0.269 3.696 3.960 0.009 0.000 0.217 217 G C 1.608 176.476 174.900 -0.053 0.000 1.198 217 G CA 1.016 46.084 45.100 -0.052 0.000 0.780 217 G HN 0.453 nan 8.290 nan 0.000 0.565 218 K N 0.385 120.761 120.400 -0.040 0.000 2.001 218 K HA -0.103 4.222 4.320 0.009 0.000 0.214 218 K C 2.603 179.152 176.600 -0.084 0.000 1.050 218 K CA 1.413 57.673 56.287 -0.044 0.000 0.934 218 K CB -1.299 31.190 32.500 -0.019 0.000 0.718 218 K HN 0.285 nan 8.250 nan 0.000 0.443 219 V N 1.419 121.283 119.914 -0.085 0.000 2.324 219 V HA -0.179 3.946 4.120 0.009 0.000 0.250 219 V C 1.639 177.663 176.094 -0.117 0.000 1.060 219 V CA 1.474 63.703 62.300 -0.118 0.000 1.042 219 V CB -0.442 31.335 31.823 -0.075 0.000 0.650 219 V HN 0.356 nan 8.190 nan 0.000 0.450 220 I N 0.579 121.097 120.570 -0.088 0.000 2.521 220 I HA 0.376 4.551 4.170 0.009 0.000 0.277 220 I C -1.728 174.339 176.117 -0.083 0.000 1.054 220 I CA -2.312 58.943 61.300 -0.075 0.000 1.117 220 I CB 1.889 39.846 38.000 -0.073 0.000 1.217 220 I HN -0.058 nan 8.210 nan 0.000 0.469 221 P HA -0.201 nan 4.420 nan 0.000 0.202 221 P C 1.102 178.356 177.300 -0.077 0.000 1.121 221 P CA 1.379 64.447 63.100 -0.054 0.000 0.939 221 P CB 0.163 31.845 31.700 -0.030 0.000 0.761 222 E N -0.611 119.551 120.200 -0.065 0.000 2.831 222 E HA -0.259 4.096 4.350 0.009 0.000 0.227 222 E C 0.995 177.479 176.600 -0.193 0.000 0.895 222 E CA 1.496 57.833 56.400 -0.104 0.000 1.313 222 E CB -1.497 28.154 29.700 -0.082 0.000 1.338 222 E HN 0.075 nan 8.360 nan 0.000 0.485 223 L N 0.019 121.034 121.223 -0.346 0.000 2.453 223 L HA -0.116 4.229 4.340 0.009 0.000 0.283 223 L C 0.656 177.448 176.870 -0.129 0.000 1.284 223 L CA 1.329 56.020 54.840 -0.248 0.000 0.822 223 L CB -0.096 41.818 42.059 -0.242 0.000 1.081 223 L HN 0.623 nan 8.230 nan 0.000 0.562 224 D N -1.445 118.904 120.400 -0.085 0.000 3.661 224 D HA 0.001 4.646 4.640 0.009 0.000 0.154 224 D C 0.110 176.388 176.300 -0.038 0.000 0.712 224 D CA 0.699 54.666 54.000 -0.055 0.000 0.789 224 D CB -1.184 39.583 40.800 -0.057 0.000 1.282 224 D HN 0.833 nan 8.370 nan 0.000 0.353 225 G N -0.041 108.737 108.800 -0.036 0.000 3.617 225 G HA2 -0.150 3.815 3.960 0.009 0.000 0.217 225 G HA3 -0.150 3.815 3.960 0.009 0.000 0.217 225 G C 0.763 175.653 174.900 -0.017 0.000 0.967 225 G CA 0.033 45.120 45.100 -0.021 0.000 0.878 225 G HN 0.193 nan 8.290 nan 0.000 0.439 226 K N 0.901 121.286 120.400 -0.025 0.000 2.551 226 K HA 0.328 4.654 4.320 0.009 0.000 0.192 226 K C -0.003 176.584 176.600 -0.022 0.000 1.027 226 K CA 0.553 56.830 56.287 -0.016 0.000 1.059 226 K CB 0.078 32.568 32.500 -0.017 0.000 0.831 226 K HN 0.456 nan 8.250 nan 0.000 0.508 227 L N -2.130 119.076 121.223 -0.029 0.000 2.469 227 L HA 0.623 4.968 4.340 0.009 0.000 0.256 227 L C -0.475 176.379 176.870 -0.027 0.000 1.006 227 L CA -0.788 54.034 54.840 -0.031 0.000 0.832 227 L CB 2.041 44.076 42.059 -0.040 0.000 1.421 227 L HN -0.253 nan 8.230 nan 0.000 0.410 228 T N -0.832 113.705 114.554 -0.029 0.000 2.843 228 T HA 0.758 5.113 4.350 0.009 0.000 0.337 228 T C -1.075 173.602 174.700 -0.040 0.000 1.754 228 T CA -0.089 61.992 62.100 -0.031 0.000 1.052 228 T CB 1.826 70.680 68.868 -0.022 0.000 1.588 228 T HN 1.278 nan 8.240 nan 0.000 0.493 229 G N 1.431 110.199 108.800 -0.053 0.000 2.550 229 G HA2 0.664 4.629 3.960 0.009 0.000 0.293 229 G HA3 0.664 4.629 3.960 0.009 0.000 0.293 229 G C -1.688 173.147 174.900 -0.109 0.000 1.402 229 G CA -0.397 44.657 45.100 -0.077 0.000 0.784 229 G HN 0.791 nan 8.290 nan 0.000 0.482 230 M N 0.010 119.511 119.600 -0.166 0.000 2.618 230 M HA 0.855 5.340 4.480 0.009 0.000 0.281 230 M C -1.647 174.371 176.300 -0.470 0.000 1.267 230 M CA -0.788 54.350 55.300 -0.269 0.000 0.845 230 M CB 1.805 34.271 32.600 -0.224 0.000 1.732 230 M HN 1.621 nan 8.290 nan 0.000 0.461 231 A N 1.699 124.119 122.820 -0.668 0.000 2.532 231 A HA 0.899 5.225 4.320 0.009 0.000 0.290 231 A C -2.173 174.694 177.584 -1.196 0.000 1.143 231 A CA -0.513 51.037 52.037 -0.813 0.000 0.728 231 A CB 1.557 20.283 19.000 -0.457 0.000 1.317 231 A HN 0.707 nan 8.150 nan 0.000 0.414 232 F N 0.139 120.076 119.950 -0.022 0.000 2.539 232 F HA 0.611 5.140 4.527 0.004 0.000 0.328 232 F C 0.322 176.141 175.800 0.032 0.000 1.148 232 F CA -0.488 57.512 58.000 0.000 0.000 0.940 232 F CB 1.963 40.957 39.000 -0.011 0.000 1.194 232 F HN 0.534 nan 8.300 nan 0.000 0.438 233 R N 2.228 122.841 120.500 0.189 0.000 2.298 233 R HA 0.690 5.036 4.340 0.009 0.000 0.310 233 R C -0.638 175.725 176.300 0.105 0.000 1.068 233 R CA -0.370 55.808 56.100 0.129 0.000 0.957 233 R CB 0.866 31.216 30.300 0.085 0.000 1.003 233 R HN 0.582 nan 8.270 nan 0.000 0.454 234 V N 1.878 121.834 119.914 0.071 0.000 3.158 234 V HA 0.592 4.717 4.120 0.009 0.000 0.315 234 V C -2.017 174.089 176.094 0.021 0.000 1.148 234 V CA -2.031 60.300 62.300 0.051 0.000 1.042 234 V CB 1.903 33.762 31.823 0.060 0.000 1.101 234 V HN 0.589 nan 8.190 nan 0.000 0.448 235 P HA -0.100 nan 4.420 nan 0.000 0.216 235 P C 0.767 178.067 177.300 -0.000 0.000 1.150 235 P CA 1.272 64.376 63.100 0.008 0.000 0.843 235 P CB -0.557 31.150 31.700 0.012 0.000 0.787 236 T N 0.984 115.544 114.554 0.011 0.000 2.328 236 T HA -0.006 4.349 4.350 0.009 0.000 0.214 236 T C 1.516 176.205 174.700 -0.019 0.000 1.138 236 T CA 0.564 62.671 62.100 0.012 0.000 2.037 236 T CB -0.192 68.698 68.868 0.036 0.000 1.069 236 T HN 0.179 nan 8.240 nan 0.000 0.439 237 A N 4.448 127.255 122.820 -0.021 0.000 1.830 237 A HA -0.072 4.253 4.320 0.009 0.000 0.214 237 A C 1.308 178.858 177.584 -0.055 0.000 1.218 237 A CA 1.047 53.059 52.037 -0.043 0.000 0.628 237 A CB -0.316 18.662 19.000 -0.037 0.000 0.860 237 A HN 0.668 nan 8.150 nan 0.000 0.454 238 N N -1.474 117.201 118.700 -0.042 0.000 2.443 238 N HA 0.484 5.229 4.740 0.009 0.000 0.295 238 N C -1.003 174.535 175.510 0.047 0.000 1.076 238 N CA 0.452 53.487 53.050 -0.025 0.000 0.919 238 N CB 1.154 39.599 38.487 -0.070 0.000 1.176 238 N HN 0.704 nan 8.380 nan 0.000 0.487 239 V N 0.591 120.560 119.914 0.092 0.000 3.386 239 V HA -0.101 4.025 4.120 0.009 0.000 0.486 239 V C -0.862 175.361 176.094 0.215 0.000 0.682 239 V CA -0.023 62.397 62.300 0.200 0.000 2.032 239 V CB -1.306 30.647 31.823 0.217 0.000 2.477 239 V HN 0.954 nan 8.190 nan 0.000 0.503 240 S N 1.338 117.247 115.700 0.347 0.000 2.607 240 S HA 0.918 5.393 4.470 0.009 0.000 0.273 240 S C -0.681 174.254 174.600 0.558 0.000 1.148 240 S CA -0.267 58.118 58.200 0.308 0.000 0.833 240 S CB 2.274 65.526 63.200 0.086 0.000 1.130 240 S HN 2.120 nan 8.310 nan 0.000 0.470 241 V N 1.032 120.986 119.914 0.067 0.000 2.864 241 V HA 0.872 4.997 4.120 0.009 0.000 0.314 241 V C -1.732 174.274 176.094 -0.148 0.000 1.073 241 V CA -0.908 61.097 62.300 -0.491 0.000 0.956 241 V CB 1.793 32.582 31.823 -1.723 0.000 1.023 241 V HN 0.892 nan 8.190 nan 0.000 0.435 242 L N 3.894 124.977 121.223 -0.234 0.000 2.346 242 L HA 0.694 5.039 4.340 0.009 0.000 0.276 242 L C -0.744 176.022 176.870 -0.174 0.000 1.006 242 L CA 0.126 54.905 54.840 -0.101 0.000 0.817 242 L CB 1.755 43.761 42.059 -0.088 0.000 1.272 242 L HN 0.823 nan 8.230 nan 0.000 0.421 243 D N 4.616 124.946 120.400 -0.116 0.000 2.425 243 D HA 0.344 4.989 4.640 0.009 0.000 0.240 243 D C -1.490 174.765 176.300 -0.075 0.000 1.080 243 D CA -0.227 53.713 54.000 -0.099 0.000 0.836 243 D CB 1.696 42.450 40.800 -0.076 0.000 1.125 243 D HN 0.583 nan 8.370 nan 0.000 0.525 244 L N 2.985 124.164 121.223 -0.074 0.000 2.365 244 L HA 0.575 4.920 4.340 0.009 0.000 0.273 244 L C -0.811 175.999 176.870 -0.099 0.000 1.000 244 L CA -0.233 54.562 54.840 -0.075 0.000 0.819 244 L CB 1.946 43.965 42.059 -0.066 0.000 1.284 244 L HN 0.245 nan 8.230 nan 0.000 0.418 245 T N 1.297 115.779 114.554 -0.121 0.000 2.841 245 T HA 0.691 5.046 4.350 0.009 0.000 0.283 245 T C -0.651 173.903 174.700 -0.243 0.000 1.000 245 T CA -0.631 61.341 62.100 -0.213 0.000 0.977 245 T CB 1.356 70.117 68.868 -0.179 0.000 0.979 245 T HN 0.666 nan 8.240 nan 0.000 0.446 246 C N 1.377 120.460 119.300 -0.363 0.000 3.241 246 C HA 0.745 5.210 4.460 0.009 0.000 0.312 246 C C -0.705 174.071 174.990 -0.357 0.000 1.350 246 C CA -0.875 57.980 59.018 -0.271 0.000 1.415 246 C CB 2.249 29.896 27.740 -0.155 0.000 1.770 246 C HN 1.036 nan 8.230 nan 0.000 0.466 247 R N 2.053 122.465 120.500 -0.146 0.000 2.409 247 R HA 0.739 5.085 4.340 0.009 0.000 0.313 247 R C -1.431 174.879 176.300 0.016 0.000 0.953 247 R CA -0.282 55.806 56.100 -0.019 0.000 0.849 247 R CB 0.710 31.061 30.300 0.086 0.000 1.171 247 R HN 0.658 nan 8.270 nan 0.000 0.458 248 L N 0.989 122.228 121.223 0.028 0.000 2.313 248 L HA 0.522 4.867 4.340 0.009 0.000 0.268 248 L C 1.369 178.289 176.870 0.083 0.000 1.010 248 L CA -0.860 54.018 54.840 0.063 0.000 0.814 248 L CB 1.307 43.407 42.059 0.069 0.000 1.304 248 L HN 0.573 nan 8.230 nan 0.000 0.441 249 E N 0.812 121.066 120.200 0.090 0.000 2.004 249 E HA 0.007 4.363 4.350 0.009 0.000 0.193 249 E C -0.017 176.630 176.600 0.079 0.000 0.985 249 E CA 0.548 56.991 56.400 0.072 0.000 0.832 249 E CB 0.315 30.047 29.700 0.052 0.000 0.787 249 E HN 0.457 nan 8.360 nan 0.000 0.466 250 K N 2.585 123.039 120.400 0.090 0.000 2.368 250 K HA 0.180 4.505 4.320 0.009 0.000 0.282 250 K C -2.296 174.402 176.600 0.163 0.000 1.035 250 K CA -1.564 54.778 56.287 0.091 0.000 0.973 250 K CB 0.614 33.138 32.500 0.040 0.000 0.957 250 K HN 0.173 nan 8.250 nan 0.000 0.474 251 P HA 0.044 nan 4.420 nan 0.000 0.269 251 P C -0.915 176.515 177.300 0.216 0.000 1.215 251 P CA -0.141 63.043 63.100 0.141 0.000 0.780 251 P CB 0.758 32.517 31.700 0.099 0.000 0.898 252 A N 1.710 124.639 122.820 0.182 0.000 2.387 252 A HA 0.769 5.094 4.320 0.009 0.000 0.298 252 A C -0.772 176.897 177.584 0.141 0.000 1.165 252 A CA -0.613 51.550 52.037 0.210 0.000 0.814 252 A CB 1.331 20.317 19.000 -0.022 0.000 1.357 252 A HN 0.469 nan 8.150 nan 0.000 0.443 253 K N -0.447 120.043 120.400 0.151 0.000 2.482 253 K HA 0.364 4.689 4.320 0.009 0.000 0.251 253 K C -0.153 176.536 176.600 0.147 0.000 0.936 253 K CA -0.626 55.745 56.287 0.140 0.000 0.791 253 K CB 1.328 33.900 32.500 0.121 0.000 1.213 253 K HN 0.691 nan 8.250 nan 0.000 0.428 254 Y N 3.874 124.206 120.300 0.054 0.000 2.193 254 Y HA -0.323 4.232 4.550 0.009 0.000 0.285 254 Y C 1.282 177.245 175.900 0.105 0.000 1.166 254 Y CA 2.153 60.287 58.100 0.057 0.000 1.181 254 Y CB 0.129 38.619 38.460 0.051 0.000 0.976 254 Y HN 0.804 nan 8.280 nan 0.000 0.520 255 D N -0.162 120.215 120.400 -0.038 0.000 2.123 255 D HA -0.208 4.437 4.640 0.009 0.000 0.196 255 D C 1.691 177.969 176.300 -0.038 0.000 0.992 255 D CA 1.738 55.694 54.000 -0.073 0.000 0.833 255 D CB -0.179 40.645 40.800 0.039 0.000 0.954 255 D HN 0.481 nan 8.370 nan 0.000 0.455 256 D N 0.480 120.909 120.400 0.049 0.000 2.103 256 D HA -0.070 4.575 4.640 0.009 0.000 0.199 256 D C 2.298 178.748 176.300 0.249 0.000 0.978 256 D CA 0.121 54.210 54.000 0.149 0.000 0.829 256 D CB -0.107 40.826 40.800 0.221 0.000 0.981 256 D HN 0.185 nan 8.370 nan 0.000 0.464 257 I N 1.682 122.344 120.570 0.154 0.000 2.058 257 I HA -0.330 3.846 4.170 0.009 0.000 0.235 257 I C 2.581 178.733 176.117 0.059 0.000 1.053 257 I CA 1.805 63.121 61.300 0.027 0.000 1.313 257 I CB -0.237 37.603 38.000 -0.267 0.000 1.039 257 I HN 0.007 nan 8.210 nan 0.000 0.396 258 K N 0.846 121.216 120.400 -0.050 0.000 2.144 258 K HA -0.324 4.001 4.320 0.009 0.000 0.209 258 K C 2.134 178.925 176.600 0.318 0.000 1.047 258 K CA 1.869 58.250 56.287 0.156 0.000 0.927 258 K CB -0.684 31.808 32.500 -0.014 0.000 0.716 258 K HN 0.354 nan 8.250 nan 0.000 0.454 259 K N 1.294 121.790 120.400 0.161 0.000 2.000 259 K HA -0.200 4.125 4.320 0.009 0.000 0.218 259 K C 2.230 178.905 176.600 0.125 0.000 1.053 259 K CA 2.012 58.369 56.287 0.117 0.000 0.946 259 K CB -0.660 31.895 32.500 0.091 0.000 0.723 259 K HN 0.181 nan 8.250 nan 0.000 0.446 260 V N 1.319 121.353 119.914 0.199 0.000 2.225 260 V HA -0.317 3.808 4.120 0.009 0.000 0.252 260 V C 2.342 178.487 176.094 0.085 0.000 1.055 260 V CA 2.851 65.284 62.300 0.222 0.000 1.032 260 V CB -0.860 31.212 31.823 0.415 0.000 0.655 260 V HN 0.411 nan 8.190 nan 0.000 0.458 261 V N 1.796 121.729 119.914 0.031 0.000 2.278 261 V HA -0.379 3.747 4.120 0.009 0.000 0.251 261 V C 2.566 178.697 176.094 0.061 0.000 1.062 261 V CA 3.169 65.453 62.300 -0.028 0.000 1.038 261 V CB -1.139 30.554 31.823 -0.216 0.000 0.646 261 V HN 0.886 nan 8.190 nan 0.000 0.447 262 K N 1.138 121.591 120.400 0.088 0.000 1.990 262 K HA -0.338 3.987 4.320 0.009 0.000 0.225 262 K C 2.182 178.728 176.600 -0.090 0.000 1.053 262 K CA 2.405 58.579 56.287 -0.189 0.000 0.982 262 K CB -0.960 31.254 32.500 -0.476 0.000 0.734 262 K HN 0.718 nan 8.250 nan 0.000 0.448 263 E N 1.259 121.425 120.200 -0.057 0.000 2.171 263 E HA -0.240 4.116 4.350 0.009 0.000 0.197 263 E C 1.960 178.558 176.600 -0.004 0.000 0.997 263 E CA 1.422 57.807 56.400 -0.024 0.000 0.810 263 E CB -0.145 29.555 29.700 0.001 0.000 0.738 263 E HN 0.435 nan 8.360 nan 0.000 0.467 264 A N 0.599 123.418 122.820 -0.001 0.000 1.898 264 A HA -0.104 4.222 4.320 0.009 0.000 0.214 264 A C 2.388 179.961 177.584 -0.018 0.000 1.183 264 A CA 1.473 53.496 52.037 -0.023 0.000 0.622 264 A CB -0.897 18.042 19.000 -0.101 0.000 0.824 264 A HN 0.402 nan 8.150 nan 0.000 0.444 265 S N 0.649 116.344 115.700 -0.008 0.000 2.359 265 S HA -0.287 4.188 4.470 0.009 0.000 0.224 265 S C 2.050 176.659 174.600 0.014 0.000 1.035 265 S CA 1.882 60.090 58.200 0.013 0.000 1.018 265 S CB -0.582 62.654 63.200 0.061 0.000 0.876 265 S HN 0.723 nan 8.310 nan 0.000 0.448 266 E N 1.144 121.346 120.200 0.003 0.000 2.049 266 E HA -0.088 4.267 4.350 0.009 0.000 0.198 266 E C 2.019 178.624 176.600 0.009 0.000 1.007 266 E CA 1.572 57.974 56.400 0.004 0.000 0.809 266 E CB -1.091 28.602 29.700 -0.012 0.000 0.749 266 E HN 0.596 nan 8.360 nan 0.000 0.450 267 G N 1.359 110.162 108.800 0.005 0.000 2.648 267 G HA2 -0.029 3.936 3.960 0.009 0.000 0.217 267 G HA3 -0.029 3.936 3.960 0.009 0.000 0.217 267 G C -0.719 174.190 174.900 0.015 0.000 1.386 267 G CA 0.751 45.856 45.100 0.009 0.000 0.920 267 G HN 0.336 nan 8.290 nan 0.000 0.540 268 P HA -0.014 nan 4.420 nan 0.000 0.214 268 P C 2.162 179.482 177.300 0.034 0.000 1.162 268 P CA 0.998 64.116 63.100 0.030 0.000 0.879 268 P CB -0.175 31.548 31.700 0.039 0.000 0.786 269 L N -0.220 121.016 121.223 0.023 0.000 1.976 269 L HA -0.156 4.189 4.340 0.009 0.000 0.209 269 L C 1.957 178.842 176.870 0.024 0.000 1.071 269 L CA 2.060 56.911 54.840 0.018 0.000 0.746 269 L CB -2.036 40.024 42.059 0.002 0.000 0.890 269 L HN 0.137 nan 8.230 nan 0.000 0.432 270 K N -0.544 119.873 120.400 0.028 0.000 10.993 270 K HA -0.324 4.001 4.320 0.009 0.000 0.522 270 K C 1.555 178.189 176.600 0.056 0.000 0.423 270 K CA 1.990 58.303 56.287 0.043 0.000 1.865 270 K CB -2.268 30.258 32.500 0.044 0.000 0.806 270 K HN 0.427 nan 8.250 nan 0.000 1.239 271 G N 2.660 111.493 108.800 0.054 0.000 2.776 271 G HA2 0.139 4.105 3.960 0.009 0.000 0.209 271 G HA3 0.139 4.105 3.960 0.009 0.000 0.209 271 G C 0.834 175.768 174.900 0.057 0.000 1.145 271 G CA 0.663 45.805 45.100 0.070 0.000 0.791 271 G HN 0.524 nan 8.290 nan 0.000 0.530 272 I N -1.942 118.644 120.570 0.027 0.000 2.610 272 I HA 0.553 4.728 4.170 0.009 0.000 0.289 272 I C -0.586 175.522 176.117 -0.015 0.000 1.163 272 I CA -0.549 60.754 61.300 0.005 0.000 1.044 272 I CB 1.905 39.903 38.000 -0.004 0.000 1.251 272 I HN 0.047 nan 8.210 nan 0.000 0.424 273 L N 5.795 126.998 121.223 -0.034 0.000 6.114 273 L HA 0.094 4.439 4.340 0.009 0.000 0.053 273 L C 0.837 177.685 176.870 -0.037 0.000 3.353 273 L CA 2.270 57.099 54.840 -0.018 0.000 0.955 273 L CB -1.879 40.175 42.059 -0.008 0.000 3.312 273 L HN 1.331 nan 8.230 nan 0.000 1.231 274 G N -1.427 107.359 108.800 -0.022 0.000 2.145 274 G HA2 0.135 4.101 3.960 0.009 0.000 0.203 274 G HA3 0.135 4.101 3.960 0.009 0.000 0.203 274 G C -0.175 174.879 174.900 0.257 0.000 1.096 274 G CA 0.301 45.380 45.100 -0.034 0.000 1.282 274 G HN 1.852 nan 8.290 nan 0.000 0.474 275 Y N 0.227 120.646 120.300 0.199 0.000 2.868 275 Y HA 0.124 4.680 4.550 0.010 0.000 0.030 275 Y C -0.209 175.798 175.900 0.178 0.000 2.236 275 Y CA 1.173 59.445 58.100 0.287 0.000 1.171 275 Y CB -0.759 37.842 38.460 0.235 0.000 1.871 275 Y HN 1.313 nan 8.280 nan 0.000 0.284 276 T N 5.377 120.074 114.554 0.238 0.000 2.963 276 T HA 0.299 4.655 4.350 0.009 0.000 0.343 276 T C 0.769 175.525 174.700 0.093 0.000 1.146 276 T CA -0.038 62.180 62.100 0.197 0.000 1.016 276 T CB 0.733 69.669 68.868 0.114 0.000 1.046 276 T HN 0.686 nan 8.240 nan 0.000 0.496 277 E N 2.922 123.295 120.200 0.287 0.000 2.150 277 E HA -0.109 4.246 4.350 0.009 0.000 0.193 277 E C 1.142 177.812 176.600 0.116 0.000 0.985 277 E CA 0.773 57.309 56.400 0.227 0.000 0.814 277 E CB 0.111 29.985 29.700 0.290 0.000 0.752 277 E HN 0.743 nan 8.360 nan 0.000 0.466 278 D N 1.325 121.792 120.400 0.112 0.000 2.440 278 D HA -0.244 4.401 4.640 0.009 0.000 0.476 278 D C 0.694 177.024 176.300 0.050 0.000 1.144 278 D CA 1.532 55.570 54.000 0.064 0.000 1.398 278 D CB -0.086 40.742 40.800 0.046 0.000 1.516 278 D HN 0.168 nan 8.370 nan 0.000 0.512 279 E N -1.233 118.992 120.200 0.043 0.000 2.488 279 E HA 0.183 4.538 4.350 0.009 0.000 0.275 279 E C -0.914 175.721 176.600 0.060 0.000 1.124 279 E CA 0.029 56.458 56.400 0.047 0.000 0.584 279 E CB -0.089 29.636 29.700 0.042 0.000 1.175 279 E HN 0.313 nan 8.360 nan 0.000 0.410 280 V N 0.556 120.521 119.914 0.085 0.000 5.406 280 V HA -0.214 3.911 4.120 0.009 0.000 0.332 280 V C 0.121 176.288 176.094 0.122 0.000 0.696 280 V CA 1.361 63.743 62.300 0.136 0.000 1.250 280 V CB -1.715 30.181 31.823 0.121 0.000 1.476 280 V HN 0.370 nan 8.190 nan 0.000 0.451 281 V N 2.633 122.631 119.914 0.141 0.000 3.292 281 V HA 0.305 4.430 4.120 0.009 0.000 0.372 281 V C 1.863 178.043 176.094 0.143 0.000 1.249 281 V CA 0.282 62.644 62.300 0.104 0.000 1.378 281 V CB -1.331 30.494 31.823 0.003 0.000 1.245 281 V HN 1.491 nan 8.190 nan 0.000 0.467 282 S N 1.212 117.000 115.700 0.146 0.000 4.158 282 S HA -0.416 4.059 4.470 0.009 0.000 0.538 282 S C 1.113 175.766 174.600 0.088 0.000 1.651 282 S CA 2.153 60.452 58.200 0.164 0.000 4.023 282 S CB -0.961 62.308 63.200 0.115 0.000 1.272 282 S HN 0.723 nan 8.310 nan 0.000 0.455 283 D N 0.795 121.229 120.400 0.056 0.000 2.563 283 D HA 0.154 4.799 4.640 0.009 0.000 0.256 283 D C 0.639 177.028 176.300 0.148 0.000 1.400 283 D CA 0.545 54.536 54.000 -0.014 0.000 0.800 283 D CB -0.061 40.823 40.800 0.139 0.000 1.145 283 D HN 0.416 nan 8.370 nan 0.000 0.501 284 D N 0.872 121.394 120.400 0.204 0.000 2.286 284 D HA -0.270 4.375 4.640 0.009 0.000 0.197 284 D C 1.627 178.047 176.300 0.199 0.000 1.015 284 D CA 0.951 55.016 54.000 0.108 0.000 0.871 284 D CB -0.979 39.782 40.800 -0.066 0.000 1.044 284 D HN 0.247 nan 8.370 nan 0.000 0.459 285 F N 0.852 120.712 119.950 -0.151 0.000 3.360 285 F HA -0.421 4.110 4.527 0.006 0.000 0.281 285 F C 1.114 176.896 175.800 -0.031 0.000 1.468 285 F CA 1.729 59.677 58.000 -0.087 0.000 1.612 285 F CB -1.656 37.278 39.000 -0.110 0.000 0.624 285 F HN 0.171 nan 8.300 nan 0.000 0.500 286 N N 0.614 119.463 118.700 0.247 0.000 2.573 286 N HA -0.023 4.723 4.740 0.009 0.000 0.280 286 N C -0.212 175.331 175.510 0.055 0.000 1.187 286 N CA 0.493 53.626 53.050 0.139 0.000 0.717 286 N CB -0.982 37.547 38.487 0.071 0.000 0.899 286 N HN 1.440 nan 8.380 nan 0.000 0.546 287 G N 0.717 109.529 108.800 0.020 0.000 2.353 287 G HA2 -0.277 3.688 3.960 0.009 0.000 0.294 287 G HA3 -0.277 3.688 3.960 0.009 0.000 0.294 287 G C 0.676 175.472 174.900 -0.173 0.000 1.077 287 G CA 0.337 45.190 45.100 -0.413 0.000 1.098 287 G HN 0.562 nan 8.290 nan 0.000 0.511 288 S N 0.013 115.711 115.700 -0.003 0.000 2.439 288 S HA 0.113 4.588 4.470 0.009 0.000 0.224 288 S C 1.261 175.794 174.600 -0.112 0.000 1.029 288 S CA 1.011 59.153 58.200 -0.098 0.000 0.946 288 S CB -0.128 63.010 63.200 -0.102 0.000 0.797 288 S HN 1.168 nan 8.310 nan 0.000 0.504 289 N N 0.958 119.716 118.700 0.096 0.000 3.050 289 N HA -0.101 4.644 4.740 0.009 0.000 0.249 289 N C -1.374 174.208 175.510 0.121 0.000 1.096 289 N CA 0.293 53.436 53.050 0.156 0.000 0.669 289 N CB -1.273 37.246 38.487 0.054 0.000 1.013 289 N HN 0.298 nan 8.380 nan 0.000 0.569 290 H N -1.392 117.796 119.070 0.198 0.000 3.046 290 H HA 0.570 5.130 4.556 0.008 0.000 0.363 290 H C 0.493 175.930 175.328 0.182 0.000 1.203 290 H CA -0.446 55.705 56.048 0.171 0.000 1.169 290 H CB 1.797 31.681 29.762 0.203 0.000 1.851 290 H HN 0.055 nan 8.280 nan 0.000 0.546 291 S N 1.149 116.985 115.700 0.228 0.000 2.310 291 S HA 0.099 4.574 4.470 0.009 0.000 0.176 291 S C 0.355 175.045 174.600 0.150 0.000 1.002 291 S CA 0.741 59.036 58.200 0.158 0.000 1.105 291 S CB -0.082 63.164 63.200 0.077 0.000 0.852 291 S HN 0.637 nan 8.310 nan 0.000 0.475 292 S N 0.585 116.321 115.700 0.061 0.000 2.509 292 S HA 0.687 5.162 4.470 0.009 0.000 0.297 292 S C -0.786 173.838 174.600 0.041 0.000 1.118 292 S CA -0.762 57.443 58.200 0.008 0.000 1.074 292 S CB 1.273 64.427 63.200 -0.076 0.000 1.038 292 S HN 0.552 nan 8.310 nan 0.000 0.498 293 I N 4.090 124.739 120.570 0.132 0.000 2.512 293 I HA 0.673 4.849 4.170 0.009 0.000 0.287 293 I C -1.273 175.060 176.117 0.360 0.000 1.069 293 I CA -0.891 60.529 61.300 0.200 0.000 1.056 293 I CB 1.392 39.549 38.000 0.262 0.000 1.229 293 I HN 0.837 nan 8.210 nan 0.000 0.429 294 F N 7.544 127.569 119.950 0.125 0.000 2.457 294 F HA 0.762 5.295 4.527 0.010 0.000 0.330 294 F C -1.180 174.639 175.800 0.033 0.000 1.069 294 F CA -0.092 57.963 58.000 0.092 0.000 1.009 294 F CB 1.199 40.189 39.000 -0.017 0.000 1.276 294 F HN 0.623 nan 8.300 nan 0.000 0.492 295 D N 1.829 121.518 120.400 -1.184 0.000 2.648 295 D HA 0.435 5.080 4.640 0.009 0.000 0.244 295 D C -1.645 173.607 176.300 -1.746 0.000 1.244 295 D CA -0.674 52.656 54.000 -1.117 0.000 0.772 295 D CB 1.425 42.018 40.800 -0.344 0.000 1.379 295 D HN 0.785 nan 8.370 nan 0.000 0.428 296 A N -0.233 122.013 122.820 -0.956 0.000 2.286 296 A HA 0.811 5.136 4.320 0.009 0.000 0.286 296 A C 1.151 178.676 177.584 -0.098 0.000 1.097 296 A CA 0.786 52.622 52.037 -0.334 0.000 0.821 296 A CB 0.509 19.462 19.000 -0.078 0.000 1.076 296 A HN 1.455 nan 8.150 nan 0.000 0.490 297 G N -0.205 108.675 108.800 0.135 0.000 3.597 297 G HA2 0.186 4.152 3.960 0.009 0.000 0.256 297 G HA3 0.186 4.152 3.960 0.009 0.000 0.256 297 G C 1.366 176.241 174.900 -0.041 0.000 1.792 297 G CA 1.700 46.833 45.100 0.055 0.000 1.219 297 G HN 2.612 nan 8.290 nan 0.000 0.577 298 A N -0.662 122.129 122.820 -0.049 0.000 5.429 298 A HA 0.167 4.493 4.320 0.009 0.000 0.497 298 A C 2.250 179.787 177.584 -0.077 0.000 1.571 298 A CA 3.626 55.632 52.037 -0.052 0.000 1.419 298 A CB -1.299 17.640 19.000 -0.101 0.000 1.540 298 A HN 2.669 nan 8.150 nan 0.000 0.590 299 G N -0.800 107.941 108.800 -0.098 0.000 4.084 299 G HA2 0.529 4.494 3.960 0.009 0.000 0.293 299 G HA3 0.529 4.494 3.960 0.009 0.000 0.293 299 G C -0.034 174.782 174.900 -0.140 0.000 1.303 299 G CA 0.453 45.492 45.100 -0.102 0.000 1.289 299 G HN 1.316 nan 8.290 nan 0.000 0.609 300 I N -1.302 119.133 120.570 -0.225 0.000 2.353 300 I HA 0.697 4.872 4.170 0.009 0.000 0.293 300 I C -0.466 175.376 176.117 -0.458 0.000 0.992 300 I CA -1.268 59.793 61.300 -0.398 0.000 1.268 300 I CB 1.372 38.948 38.000 -0.707 0.000 1.387 300 I HN 0.041 nan 8.210 nan 0.000 0.478 301 E N 7.025 127.030 120.200 -0.324 0.000 2.352 301 E HA 0.655 5.011 4.350 0.009 0.000 0.280 301 E C -1.260 175.289 176.600 -0.086 0.000 0.930 301 E CA -0.818 55.467 56.400 -0.192 0.000 0.765 301 E CB 2.517 32.166 29.700 -0.086 0.000 1.219 301 E HN 0.814 nan 8.360 nan 0.000 0.434 302 L N -0.471 120.743 121.223 -0.015 0.000 2.327 302 L HA 0.787 5.132 4.340 0.009 0.000 0.258 302 L C -0.759 176.162 176.870 0.085 0.000 1.024 302 L CA -0.787 54.089 54.840 0.061 0.000 0.825 302 L CB 2.625 44.754 42.059 0.117 0.000 1.386 302 L HN 0.651 nan 8.230 nan 0.000 0.417 303 N N -0.080 118.682 118.700 0.104 0.000 3.343 303 N HA 0.027 4.772 4.740 0.009 0.000 0.225 303 N C -0.347 175.231 175.510 0.114 0.000 1.096 303 N CA 0.294 53.409 53.050 0.108 0.000 1.040 303 N CB 1.268 39.829 38.487 0.124 0.000 1.611 303 N HN 1.105 nan 8.380 nan 0.000 0.689 304 D N 1.233 121.688 120.400 0.092 0.000 2.632 304 D HA -0.399 4.246 4.640 0.009 0.000 0.588 304 D C 0.965 177.321 176.300 0.093 0.000 0.941 304 D CA 2.871 56.924 54.000 0.088 0.000 1.653 304 D CB -0.586 40.259 40.800 0.075 0.000 0.356 304 D HN 0.397 nan 8.370 nan 0.000 0.482 305 T N -2.650 111.968 114.554 0.108 0.000 3.040 305 T HA 0.175 4.530 4.350 0.009 0.000 0.252 305 T C -0.079 174.702 174.700 0.135 0.000 1.064 305 T CA -0.198 61.968 62.100 0.110 0.000 1.110 305 T CB -0.277 68.659 68.868 0.113 0.000 0.921 305 T HN 0.206 nan 8.240 nan 0.000 0.480 306 F N 1.550 121.507 119.950 0.012 0.000 2.399 306 F HA 0.632 5.164 4.527 0.008 0.000 0.334 306 F C -0.447 175.350 175.800 -0.004 0.000 1.097 306 F CA -0.694 57.307 58.000 0.002 0.000 1.076 306 F CB 1.366 40.367 39.000 0.001 0.000 1.162 306 F HN -0.225 nan 8.300 nan 0.000 0.495 307 V N 5.410 125.091 119.914 -0.388 0.000 3.036 307 V HA 0.288 4.413 4.120 0.009 0.000 0.288 307 V C -1.536 174.314 176.094 -0.407 0.000 1.407 307 V CA -1.022 61.127 62.300 -0.252 0.000 0.983 307 V CB 2.442 34.176 31.823 -0.148 0.000 1.128 307 V HN 0.729 nan 8.190 nan 0.000 0.439 308 K N 4.485 124.753 120.400 -0.221 0.000 2.156 308 K HA 0.810 5.135 4.320 0.009 0.000 0.254 308 K C -1.356 175.188 176.600 -0.092 0.000 0.950 308 K CA -0.714 55.471 56.287 -0.170 0.000 0.849 308 K CB 2.460 34.905 32.500 -0.091 0.000 1.100 308 K HN 0.388 nan 8.250 nan 0.000 0.434 309 L N 1.199 122.385 121.223 -0.062 0.000 2.415 309 L HA 0.557 4.903 4.340 0.009 0.000 0.256 309 L C -1.652 175.230 176.870 0.020 0.000 1.010 309 L CA -0.892 53.970 54.840 0.036 0.000 0.826 309 L CB 2.427 44.532 42.059 0.076 0.000 1.405 309 L HN 0.495 nan 8.230 nan 0.000 0.410 310 V N 0.272 120.224 119.914 0.063 0.000 2.808 310 V HA 0.809 4.934 4.120 0.009 0.000 0.308 310 V C -0.856 175.236 176.094 -0.004 0.000 1.099 310 V CA 0.067 62.334 62.300 -0.054 0.000 0.920 310 V CB 1.970 33.691 31.823 -0.170 0.000 1.014 310 V HN 0.790 nan 8.190 nan 0.000 0.425 311 S N 3.531 119.185 115.700 -0.077 0.000 2.618 311 S HA 0.898 5.373 4.470 0.009 0.000 0.284 311 S C -1.160 173.278 174.600 -0.271 0.000 1.102 311 S CA -0.325 57.863 58.200 -0.020 0.000 0.984 311 S CB 1.367 64.533 63.200 -0.057 0.000 1.280 311 S HN 0.900 nan 8.310 nan 0.000 0.525 312 W N -2.263 118.898 121.300 -0.232 0.000 2.894 312 W HA 0.482 5.142 4.660 0.000 0.000 0.424 312 W C -0.700 175.521 176.519 -0.496 0.000 1.072 312 W CA -0.428 56.744 57.345 -0.288 0.000 1.194 312 W CB 0.520 29.764 29.460 -0.360 0.000 1.471 312 W HN 0.666 nan 8.180 nan 0.000 0.608 313 Y N -0.847 119.674 120.300 0.367 0.000 3.062 313 Y HA 0.119 4.675 4.550 0.011 0.000 0.137 313 Y C 0.855 176.931 175.900 0.293 0.000 0.889 313 Y CA 0.677 58.942 58.100 0.275 0.000 1.890 313 Y CB 0.162 38.772 38.460 0.250 0.000 1.291 313 Y HN 0.378 nan 8.280 nan 0.000 0.281 314 D N 1.051 121.752 120.400 0.501 0.000 3.110 314 D HA -0.174 4.472 4.640 0.009 0.000 0.214 314 D C -0.015 176.555 176.300 0.451 0.000 1.112 314 D CA 0.868 55.128 54.000 0.432 0.000 0.927 314 D CB -1.619 39.453 40.800 0.454 0.000 1.095 314 D HN 0.714 nan 8.370 nan 0.000 0.429 315 N N 0.996 119.968 118.700 0.453 0.000 1.707 315 N HA -0.292 4.453 4.740 0.009 0.000 0.149 315 N C 1.421 177.139 175.510 0.347 0.000 0.818 315 N CA 1.683 54.959 53.050 0.376 0.000 0.887 315 N CB -0.614 37.970 38.487 0.161 0.000 0.972 315 N HN 0.352 nan 8.380 nan 0.000 1.056 316 E N -0.821 119.519 120.200 0.234 0.000 2.984 316 E HA -0.413 3.943 4.350 0.009 0.000 0.204 316 E C 1.439 178.280 176.600 0.403 0.000 0.887 316 E CA 2.518 59.075 56.400 0.260 0.000 1.571 316 E CB -0.859 28.992 29.700 0.251 0.000 1.568 316 E HN 0.481 nan 8.360 nan 0.000 0.437 317 F N -0.011 120.127 119.950 0.314 0.000 1.999 317 F HA -0.096 4.437 4.527 0.010 0.000 0.293 317 F C 2.504 178.448 175.800 0.239 0.000 1.173 317 F CA 2.079 60.248 58.000 0.282 0.000 1.162 317 F CB -0.956 38.223 39.000 0.299 0.000 0.981 317 F HN 0.246 nan 8.300 nan 0.000 0.479 318 G N -0.504 108.563 108.800 0.444 0.000 2.803 318 G HA2 -0.463 3.503 3.960 0.009 0.000 0.227 318 G HA3 -0.463 3.503 3.960 0.009 0.000 0.227 318 G C 1.503 176.487 174.900 0.139 0.000 1.129 318 G CA 1.769 47.041 45.100 0.287 0.000 0.755 318 G HN 0.564 nan 8.290 nan 0.000 0.634 319 Y N 1.655 122.023 120.300 0.113 0.000 2.070 319 Y HA -0.141 4.415 4.550 0.010 0.000 0.280 319 Y C 3.227 179.113 175.900 -0.023 0.000 1.148 319 Y CA 2.066 60.208 58.100 0.069 0.000 1.125 319 Y CB -0.677 37.846 38.460 0.104 0.000 0.975 319 Y HN 0.230 nan 8.280 nan 0.000 0.492 320 S N -0.173 115.570 115.700 0.071 0.000 2.423 320 S HA -0.278 4.197 4.470 0.009 0.000 0.238 320 S C 1.816 176.229 174.600 -0.313 0.000 1.028 320 S CA 1.727 59.861 58.200 -0.111 0.000 1.000 320 S CB -0.382 62.732 63.200 -0.143 0.000 0.797 320 S HN 0.512 nan 8.310 nan 0.000 0.487 321 E N 0.818 120.800 120.200 -0.364 0.000 2.230 321 E HA 0.034 4.389 4.350 0.009 0.000 0.192 321 E C 2.025 178.491 176.600 -0.224 0.000 0.987 321 E CA 0.628 56.839 56.400 -0.315 0.000 0.841 321 E CB 0.109 29.646 29.700 -0.272 0.000 0.783 321 E HN 0.346 nan 8.360 nan 0.000 0.481 322 R N -0.076 120.268 120.500 -0.259 0.000 2.240 322 R HA 0.054 4.399 4.340 0.009 0.000 0.203 322 R C 2.077 178.205 176.300 -0.287 0.000 1.011 322 R CA 0.820 56.778 56.100 -0.235 0.000 1.007 322 R CB -0.340 29.829 30.300 -0.218 0.000 0.911 322 R HN 0.126 nan 8.270 nan 0.000 0.468 323 V N 0.906 120.585 119.914 -0.392 0.000 2.255 323 V HA -0.207 3.918 4.120 0.009 0.000 0.247 323 V C 2.550 178.538 176.094 -0.176 0.000 1.051 323 V CA 1.646 63.765 62.300 -0.302 0.000 1.018 323 V CB -0.743 30.922 31.823 -0.262 0.000 0.641 323 V HN -0.008 nan 8.190 nan 0.000 0.445 324 V N 0.460 120.277 119.914 -0.162 0.000 2.343 324 V HA -0.256 3.869 4.120 0.009 0.000 0.247 324 V C 2.307 178.344 176.094 -0.095 0.000 1.051 324 V CA 2.319 64.552 62.300 -0.113 0.000 1.036 324 V CB -0.746 31.009 31.823 -0.113 0.000 0.654 324 V HN 0.536 nan 8.190 nan 0.000 0.451 325 D N -0.496 119.840 120.400 -0.107 0.000 2.263 325 D HA -0.104 4.541 4.640 0.009 0.000 0.208 325 D C 1.878 178.139 176.300 -0.065 0.000 0.971 325 D CA 0.719 54.676 54.000 -0.073 0.000 0.867 325 D CB -0.065 40.690 40.800 -0.075 0.000 0.929 325 D HN 0.315 nan 8.370 nan 0.000 0.492 326 L N -0.421 120.738 121.223 -0.107 0.000 2.145 326 L HA 0.067 4.413 4.340 0.009 0.000 0.201 326 L C 1.954 178.770 176.870 -0.091 0.000 1.075 326 L CA 0.768 55.533 54.840 -0.124 0.000 0.773 326 L CB -0.463 41.500 42.059 -0.160 0.000 0.936 326 L HN 0.016 nan 8.230 nan 0.000 0.451 327 M N 0.219 119.767 119.600 -0.087 0.000 2.144 327 M HA -0.232 4.254 4.480 0.009 0.000 0.260 327 M C 2.308 178.561 176.300 -0.077 0.000 1.067 327 M CA 2.044 57.303 55.300 -0.067 0.000 1.095 327 M CB -0.335 32.226 32.600 -0.064 0.000 1.365 327 M HN 0.471 nan 8.290 nan 0.000 0.406 328 A N -0.249 122.537 122.820 -0.056 0.000 1.842 328 A HA -0.281 4.044 4.320 0.009 0.000 0.217 328 A C 2.022 179.603 177.584 -0.005 0.000 1.206 328 A CA 2.201 54.213 52.037 -0.041 0.000 0.630 328 A CB -1.455 17.536 19.000 -0.015 0.000 0.839 328 A HN 0.637 nan 8.150 nan 0.000 0.447 329 H N -0.531 118.498 119.070 -0.068 0.000 2.352 329 H HA -0.125 4.437 4.556 0.009 0.000 0.299 329 H C 2.053 177.363 175.328 -0.031 0.000 1.097 329 H CA 2.204 58.236 56.048 -0.026 0.000 1.311 329 H CB -0.468 29.289 29.762 -0.008 0.000 1.377 329 H HN 0.450 nan 8.280 nan 0.000 0.504 330 M N 0.239 119.897 119.600 0.096 0.000 2.115 330 M HA -0.230 4.255 4.480 0.009 0.000 0.258 330 M C 2.704 179.053 176.300 0.083 0.000 1.071 330 M CA 2.059 57.318 55.300 -0.069 0.000 1.100 330 M CB -0.465 32.039 32.600 -0.160 0.000 1.292 330 M HN 0.408 nan 8.290 nan 0.000 0.415 331 A N -0.562 122.209 122.820 -0.081 0.000 1.869 331 A HA -0.264 4.061 4.320 0.009 0.000 0.218 331 A C 2.130 179.659 177.584 -0.092 0.000 1.203 331 A CA 2.583 54.443 52.037 -0.295 0.000 0.638 331 A CB -1.427 17.268 19.000 -0.509 0.000 0.831 331 A HN 0.605 nan 8.150 nan 0.000 0.450 332 S N -0.506 115.143 115.700 -0.086 0.000 2.429 332 S HA -0.336 4.139 4.470 0.009 0.000 0.263 332 S C 2.004 176.601 174.600 -0.005 0.000 1.084 332 S CA 2.186 60.352 58.200 -0.058 0.000 1.284 332 S CB -0.500 62.646 63.200 -0.089 0.000 1.192 332 S HN 0.634 nan 8.310 nan 0.000 0.436 333 K N 0.962 121.382 120.400 0.034 0.000 1.980 333 K HA -0.096 4.229 4.320 0.009 0.000 0.229 333 K C 0.912 177.574 176.600 0.104 0.000 1.026 333 K CA 1.305 57.649 56.287 0.094 0.000 1.055 333 K CB -0.993 31.627 32.500 0.200 0.000 0.741 333 K HN 0.602 nan 8.250 nan 0.000 0.448 334 E N 0.000 120.294 120.200 0.157 0.000 2.725 334 E HA 0.000 4.355 4.350 0.009 0.000 0.291 334 E CA 0.000 56.484 56.400 0.140 0.000 0.976 334 E CB 0.000 29.855 29.700 0.258 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440