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 3mia_1_A DATA FIRST_RESID 8 DATA SEQUENCE VECPFCDEVS KYEKLAKIGQ GTFGEVFKAR HRKTGQKVAL KKVLMENEKE DATA SEQUENCE GFPITALREI KILQLLKHEN VVNLIEICRT KXXXXXXXXG SIYLVFDFCE DATA SEQUENCE HDLAGLLSNV LVKFTLSEIK RVMQMLLNGL YYIHRNKILH RDMKAANVLI DATA SEQUENCE TRDGVLKLAD FGLARAFSLA KNSQPNRYXN RVVTLWYRPP ELLLGERDYG DATA SEQUENCE PPIDLWGAGC IMAEMWTRSP IMQGNTEQHQ LALISQLCGS ITPEVWPNVD DATA SEQUENCE NYELYEKLEL VKGQKRKVKD RLKAYVRDPY ALDLIDKLLV LDPAQRIDSD DATA SEQUENCE DALNHDFFWS DPMPSDLKGM LSTHLTSMFE YLA 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.073 176.094 -0.035 0.000 1.182 8 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 8 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 9 E N 0.687 120.860 120.200 -0.044 0.000 2.373 9 E HA 0.442 4.793 4.350 0.001 0.000 0.267 9 E C -0.419 176.132 176.600 -0.081 0.000 1.032 9 E CA -0.012 56.347 56.400 -0.069 0.000 0.889 9 E CB 1.568 31.221 29.700 -0.078 0.000 0.984 9 E HN 0.855 nan 8.360 nan 0.000 0.425 10 C N 5.947 125.180 119.300 -0.111 0.000 3.319 10 C HA 0.205 4.666 4.460 0.001 0.000 0.258 10 C C -1.408 173.469 174.990 -0.188 0.000 1.068 10 C CA -0.898 58.050 59.018 -0.116 0.000 1.193 10 C CB 0.045 27.752 27.740 -0.055 0.000 1.770 10 C HN 0.623 nan 8.230 nan 0.000 0.604 11 P HA 0.035 nan 4.420 nan 0.000 0.221 11 P C 0.506 177.510 177.300 -0.493 0.000 1.150 11 P CA 1.140 63.906 63.100 -0.557 0.000 0.800 11 P CB 0.034 31.169 31.700 -0.943 0.000 0.787 12 F N -0.447 119.500 119.950 -0.006 0.000 2.772 12 F HA 0.299 4.827 4.527 0.001 0.000 0.302 12 F C 0.683 176.482 175.800 -0.002 0.000 1.136 12 F CA -0.897 57.101 58.000 -0.004 0.000 1.322 12 F CB -0.461 38.533 39.000 -0.010 0.000 0.967 12 F HN -0.051 nan 8.300 nan 0.000 0.513 13 C N 1.495 120.861 119.300 0.111 0.000 3.296 13 C HA 0.381 4.842 4.460 0.001 0.000 0.317 13 C C -0.418 174.606 174.990 0.056 0.000 1.040 13 C CA -0.924 58.144 59.018 0.084 0.000 1.352 13 C CB -1.294 26.482 27.740 0.060 0.000 1.797 13 C HN 0.213 nan 8.230 nan 0.000 0.552 14 D N 2.558 122.999 120.400 0.068 0.000 2.378 14 D HA 0.151 4.792 4.640 0.001 0.000 0.238 14 D C 0.441 176.773 176.300 0.053 0.000 1.180 14 D CA 0.581 54.609 54.000 0.048 0.000 0.895 14 D CB 0.900 41.731 40.800 0.052 0.000 1.192 14 D HN 0.617 nan 8.370 nan 0.000 0.438 15 E N 0.048 120.263 120.200 0.024 0.000 2.383 15 E HA 0.062 4.412 4.350 0.001 0.000 0.264 15 E C 0.586 177.209 176.600 0.038 0.000 1.050 15 E CA -0.430 55.987 56.400 0.028 0.000 0.896 15 E CB 1.345 31.043 29.700 -0.003 0.000 0.982 15 E HN 0.095 nan 8.360 nan 0.000 0.424 16 V N 2.890 122.845 119.914 0.068 0.000 3.444 16 V HA -0.162 3.959 4.120 0.001 0.000 0.271 16 V C 1.423 177.515 176.094 -0.003 0.000 1.188 16 V CA 1.428 63.773 62.300 0.075 0.000 1.168 16 V CB -0.462 31.381 31.823 0.033 0.000 0.810 16 V HN 0.608 nan 8.190 nan 0.000 0.500 17 S N 0.794 116.464 115.700 -0.050 0.000 2.447 17 S HA -0.180 4.290 4.470 0.001 0.000 0.233 17 S C 1.814 176.305 174.600 -0.181 0.000 1.006 17 S CA 1.065 59.207 58.200 -0.098 0.000 0.957 17 S CB -0.262 62.889 63.200 -0.081 0.000 0.773 17 S HN 0.852 nan 8.310 nan 0.000 0.507 18 K N 0.395 120.633 120.400 -0.270 0.000 2.280 18 K HA -0.091 4.230 4.320 0.001 0.000 0.202 18 K C -0.365 175.789 176.600 -0.744 0.000 1.047 18 K CA 0.802 56.763 56.287 -0.543 0.000 0.942 18 K CB -0.360 31.739 32.500 -0.667 0.000 0.739 18 K HN 0.373 nan 8.250 nan 0.000 0.457 19 Y N 1.518 121.666 120.300 -0.252 0.000 2.361 19 Y HA 0.252 4.802 4.550 0.001 0.000 0.332 19 Y C -0.057 175.728 175.900 -0.192 0.000 1.101 19 Y CA -1.323 56.647 58.100 -0.216 0.000 1.137 19 Y CB 1.505 39.860 38.460 -0.176 0.000 1.207 19 Y HN -0.013 nan 8.280 nan 0.000 0.463 20 E N 4.221 124.416 120.200 -0.010 0.000 2.133 20 E HA 0.220 4.571 4.350 0.001 0.000 0.274 20 E C -1.051 175.513 176.600 -0.059 0.000 0.930 20 E CA -0.744 55.621 56.400 -0.057 0.000 0.770 20 E CB 0.753 30.420 29.700 -0.054 0.000 1.104 20 E HN 0.616 nan 8.360 nan 0.000 0.403 21 K N 4.403 124.733 120.400 -0.117 0.000 2.382 21 K HA 0.122 4.443 4.320 0.001 0.000 0.275 21 K C 0.739 177.321 176.600 -0.029 0.000 1.009 21 K CA 0.135 56.351 56.287 -0.118 0.000 0.970 21 K CB 1.036 33.382 32.500 -0.256 0.000 0.934 21 K HN 0.564 nan 8.250 nan 0.000 0.479 22 L N 0.542 121.775 121.223 0.016 0.000 2.766 22 L HA 0.293 4.634 4.340 0.001 0.000 0.241 22 L C 0.319 177.222 176.870 0.056 0.000 1.080 22 L CA -0.111 54.739 54.840 0.016 0.000 0.909 22 L CB 0.774 42.816 42.059 -0.029 0.000 1.277 22 L HN 0.764 nan 8.230 nan 0.000 0.510 23 A N 0.044 122.931 122.820 0.112 0.000 2.567 23 A HA 0.436 4.756 4.320 0.001 0.000 0.291 23 A C -1.640 176.030 177.584 0.143 0.000 1.048 23 A CA -0.571 51.537 52.037 0.117 0.000 0.661 23 A CB 1.333 20.371 19.000 0.064 0.000 1.288 23 A HN -0.072 nan 8.150 nan 0.000 0.424 24 K N 1.168 121.598 120.400 0.050 0.000 2.183 24 K HA 0.646 4.967 4.320 0.001 0.000 0.274 24 K C -1.133 175.447 176.600 -0.034 0.000 1.009 24 K CA -0.454 55.773 56.287 -0.101 0.000 0.888 24 K CB 0.505 32.919 32.500 -0.143 0.000 1.078 24 K HN 0.559 nan 8.250 nan 0.000 0.459 25 I N 4.788 125.335 120.570 -0.038 0.000 2.281 25 I HA 0.264 4.435 4.170 0.001 0.000 0.293 25 I C 0.661 176.769 176.117 -0.014 0.000 1.085 25 I CA 0.083 61.398 61.300 0.024 0.000 1.257 25 I CB 0.484 38.531 38.000 0.079 0.000 1.430 25 I HN 0.992 nan 8.210 nan 0.000 0.489 26 G N 5.737 114.537 108.800 -0.001 0.000 2.685 26 G HA2 -0.159 3.802 3.960 0.001 0.000 0.387 26 G HA3 -0.159 3.802 3.960 0.001 0.000 0.387 26 G C -0.520 174.369 174.900 -0.017 0.000 1.324 26 G CA -0.768 44.327 45.100 -0.008 0.000 0.878 26 G HN 0.495 nan 8.290 nan 0.000 0.527 27 Q N 1.063 120.855 119.800 -0.012 0.000 2.788 27 Q HA 0.494 4.835 4.340 0.001 0.000 0.278 27 Q C 0.864 176.856 176.000 -0.014 0.000 1.126 27 Q CA 0.490 56.287 55.803 -0.009 0.000 1.017 27 Q CB 0.550 29.289 28.738 0.000 0.000 1.219 27 Q HN 1.033 nan 8.270 nan 0.000 0.503 28 G N 0.446 109.231 108.800 -0.025 0.000 2.945 28 G HA2 0.386 4.347 3.960 0.001 0.000 0.156 28 G HA3 0.386 4.347 3.960 0.001 0.000 0.156 28 G C 0.273 175.173 174.900 0.000 0.000 1.375 28 G CA -0.030 45.058 45.100 -0.020 0.000 1.039 28 G HN 0.411 nan 8.290 nan 0.000 0.586 29 T N -2.516 112.046 114.554 0.012 0.000 2.771 29 T HA 0.250 4.600 4.350 0.001 0.000 0.290 29 T C 1.340 176.115 174.700 0.123 0.000 1.005 29 T CA -0.045 62.093 62.100 0.062 0.000 0.944 29 T CB 0.567 69.476 68.868 0.068 0.000 1.147 29 T HN 0.318 nan 8.240 nan 0.000 0.534 30 F N 1.148 121.093 119.950 -0.008 0.000 2.024 30 F HA -0.028 4.499 4.527 0.001 0.000 0.296 30 F C 1.697 177.498 175.800 0.001 0.000 1.137 30 F CA 1.397 59.404 58.000 0.013 0.000 1.200 30 F CB -0.546 38.484 39.000 0.050 0.000 0.954 30 F HN 0.708 nan 8.300 nan 0.000 0.497 31 G N -0.062 108.695 108.800 -0.072 0.000 4.975 31 G HA2 0.195 4.156 3.960 0.001 0.000 0.312 31 G HA3 0.195 4.156 3.960 0.001 0.000 0.312 31 G C 0.149 175.063 174.900 0.024 0.000 1.425 31 G CA -0.344 44.697 45.100 -0.099 0.000 1.076 31 G HN 0.406 nan 8.290 nan 0.000 0.586 32 E N -0.181 119.935 120.200 -0.142 0.000 2.012 32 E HA 0.098 4.449 4.350 0.001 0.000 0.192 32 E C 0.155 176.748 176.600 -0.012 0.000 0.977 32 E CA 0.651 57.033 56.400 -0.030 0.000 0.832 32 E CB 0.359 30.035 29.700 -0.041 0.000 0.790 32 E HN 0.169 nan 8.360 nan 0.000 0.466 33 V N 1.299 121.114 119.914 -0.166 0.000 2.459 33 V HA 0.316 4.436 4.120 0.001 0.000 0.295 33 V C -0.981 174.981 176.094 -0.219 0.000 1.029 33 V CA -0.407 61.864 62.300 -0.048 0.000 0.874 33 V CB 1.169 32.996 31.823 0.007 0.000 0.985 33 V HN 0.159 nan 8.190 nan 0.000 0.438 34 F N 2.889 122.871 119.950 0.053 0.000 2.532 34 F HA 0.548 5.076 4.527 0.001 0.000 0.321 34 F C 0.171 175.988 175.800 0.028 0.000 1.089 34 F CA -0.780 57.227 58.000 0.012 0.000 0.926 34 F CB 1.939 40.897 39.000 -0.069 0.000 1.168 34 F HN 0.281 nan 8.300 nan 0.000 0.459 35 K N 2.027 122.562 120.400 0.226 0.000 2.143 35 K HA 0.852 5.173 4.320 0.001 0.000 0.272 35 K C -1.072 175.539 176.600 0.019 0.000 1.001 35 K CA -0.251 56.088 56.287 0.086 0.000 0.915 35 K CB 1.147 33.625 32.500 -0.037 0.000 1.047 35 K HN 0.846 nan 8.250 nan 0.000 0.458 36 A N 3.249 126.035 122.820 -0.057 0.000 2.599 36 A HA 0.572 4.893 4.320 0.001 0.000 0.290 36 A C -1.686 175.888 177.584 -0.016 0.000 1.101 36 A CA -1.069 50.942 52.037 -0.043 0.000 0.674 36 A CB 1.246 20.211 19.000 -0.058 0.000 1.277 36 A HN 0.906 nan 8.150 nan 0.000 0.419 37 R N 0.852 121.389 120.500 0.061 0.000 2.744 37 R HA 0.549 4.890 4.340 0.001 0.000 0.279 37 R C -1.043 175.398 176.300 0.234 0.000 0.977 37 R CA -0.732 55.447 56.100 0.131 0.000 0.906 37 R CB 1.222 31.547 30.300 0.042 0.000 1.197 37 R HN 0.823 nan 8.270 nan 0.000 0.463 38 H N 3.114 122.301 119.070 0.195 0.000 2.899 38 H HA 0.086 4.642 4.556 0.001 0.000 0.303 38 H C 0.432 175.719 175.328 -0.067 0.000 1.042 38 H CA 0.565 56.600 56.048 -0.021 0.000 1.479 38 H CB 0.919 30.677 29.762 -0.006 0.000 1.493 38 H HN 0.641 nan 8.280 nan 0.000 0.534 39 R N 3.085 123.430 120.500 -0.259 0.000 2.211 39 R HA -0.139 4.201 4.340 0.001 0.000 0.240 39 R C 1.594 177.898 176.300 0.005 0.000 1.144 39 R CA 1.567 57.594 56.100 -0.122 0.000 0.992 39 R CB 0.377 30.558 30.300 -0.200 0.000 0.869 39 R HN 0.618 nan 8.270 nan 0.000 0.462 40 K N -1.253 119.252 120.400 0.176 0.000 2.240 40 K HA 0.049 4.369 4.320 0.001 0.000 0.202 40 K C 1.875 178.544 176.600 0.114 0.000 1.053 40 K CA 1.358 57.739 56.287 0.156 0.000 0.973 40 K CB 0.272 32.874 32.500 0.169 0.000 0.924 40 K HN 0.174 nan 8.250 nan 0.000 0.477 41 T N -1.972 112.656 114.554 0.123 0.000 3.065 41 T HA 0.177 4.527 4.350 0.001 0.000 0.252 41 T C 1.476 176.198 174.700 0.038 0.000 1.099 41 T CA 0.487 62.581 62.100 -0.010 0.000 1.063 41 T CB 0.387 69.158 68.868 -0.163 0.000 0.948 41 T HN 0.378 nan 8.240 nan 0.000 0.506 42 G N 1.521 110.383 108.800 0.104 0.000 2.168 42 G HA2 -0.340 3.620 3.960 0.001 0.000 0.263 42 G HA3 -0.340 3.620 3.960 0.001 0.000 0.263 42 G C -0.055 174.900 174.900 0.092 0.000 0.977 42 G CA 0.370 45.520 45.100 0.083 0.000 0.659 42 G HN 0.907 nan 8.290 nan 0.000 0.533 43 Q N 0.559 120.432 119.800 0.122 0.000 2.286 43 Q HA 0.268 4.608 4.340 0.001 0.000 0.290 43 Q C 0.256 176.344 176.000 0.147 0.000 1.049 43 Q CA 0.297 56.172 55.803 0.120 0.000 0.923 43 Q CB 0.268 29.075 28.738 0.116 0.000 1.183 43 Q HN 0.449 nan 8.270 nan 0.000 0.383 44 K N 3.336 123.793 120.400 0.096 0.000 2.297 44 K HA 0.265 4.585 4.320 0.001 0.000 0.286 44 K C -0.303 176.386 176.600 0.148 0.000 1.053 44 K CA -0.399 55.917 56.287 0.048 0.000 0.940 44 K CB 1.003 33.486 32.500 -0.028 0.000 1.019 44 K HN 0.530 nan 8.250 nan 0.000 0.475 45 V N -1.211 118.765 119.914 0.104 0.000 3.156 45 V HA 0.917 5.038 4.120 0.001 0.000 0.311 45 V C -1.232 174.986 176.094 0.206 0.000 1.208 45 V CA -1.172 61.203 62.300 0.125 0.000 1.063 45 V CB 1.925 33.668 31.823 -0.133 0.000 1.098 45 V HN 0.698 nan 8.190 nan 0.000 0.452 46 A N 1.804 124.764 122.820 0.234 0.000 2.357 46 A HA 0.813 5.134 4.320 0.001 0.000 0.295 46 A C -0.878 176.844 177.584 0.229 0.000 1.121 46 A CA -0.587 51.626 52.037 0.293 0.000 0.742 46 A CB 0.828 20.029 19.000 0.334 0.000 1.181 46 A HN 0.965 nan 8.150 nan 0.000 0.454 47 L N 2.306 123.617 121.223 0.146 0.000 2.276 47 L HA 0.467 4.807 4.340 0.001 0.000 0.286 47 L C 0.437 177.498 176.870 0.319 0.000 1.061 47 L CA -0.209 54.692 54.840 0.102 0.000 0.807 47 L CB 1.180 43.132 42.059 -0.179 0.000 1.177 47 L HN 0.685 nan 8.230 nan 0.000 0.429 48 K N 4.578 125.223 120.400 0.410 0.000 2.483 48 K HA 0.241 4.561 4.320 0.001 0.000 0.256 48 K C -0.638 176.230 176.600 0.446 0.000 0.961 48 K CA -0.749 55.787 56.287 0.415 0.000 0.873 48 K CB 1.317 34.083 32.500 0.445 0.000 1.107 48 K HN 0.425 nan 8.250 nan 0.000 0.432 49 K N 3.373 124.034 120.400 0.435 0.000 2.368 49 K HA 0.084 4.405 4.320 0.001 0.000 0.282 49 K C -0.487 176.110 176.600 -0.004 0.000 1.035 49 K CA -0.408 55.928 56.287 0.082 0.000 0.973 49 K CB 0.792 33.306 32.500 0.025 0.000 0.957 49 K HN 0.273 nan 8.250 nan 0.000 0.474 50 V N 6.952 126.813 119.914 -0.089 0.000 2.421 50 V HA 0.019 4.140 4.120 0.001 0.000 0.271 50 V C 0.466 176.475 176.094 -0.141 0.000 1.031 50 V CA -0.077 62.165 62.300 -0.096 0.000 1.032 50 V CB 0.111 31.860 31.823 -0.124 0.000 1.009 50 V HN 0.682 nan 8.190 nan 0.000 0.477 51 L N 6.861 128.020 121.223 -0.108 0.000 2.367 51 L HA 0.410 4.751 4.340 0.001 0.000 0.275 51 L C 0.410 177.205 176.870 -0.126 0.000 1.129 51 L CA 0.287 55.072 54.840 -0.092 0.000 0.839 51 L CB 0.703 42.732 42.059 -0.050 0.000 1.133 51 L HN 0.622 nan 8.230 nan 0.000 0.453 52 M N 3.258 122.800 119.600 -0.098 0.000 3.568 52 M HA 0.116 4.596 4.480 0.001 0.000 0.386 52 M C 0.588 176.860 176.300 -0.047 0.000 1.765 52 M CA -0.013 55.230 55.300 -0.093 0.000 0.568 52 M CB 1.124 33.656 32.600 -0.113 0.000 1.428 52 M HN 0.601 nan 8.290 nan 0.000 0.493 53 E N 1.735 121.915 120.200 -0.033 0.000 2.158 53 E HA -0.021 4.330 4.350 0.001 0.000 0.191 53 E C 0.563 177.155 176.600 -0.014 0.000 0.982 53 E CA 0.598 56.991 56.400 -0.013 0.000 0.823 53 E CB 0.439 30.136 29.700 -0.004 0.000 0.766 53 E HN 0.616 nan 8.360 nan 0.000 0.468 54 N N 1.108 119.793 118.700 -0.024 0.000 2.521 54 N HA 0.022 4.763 4.740 0.001 0.000 0.236 54 N C -1.419 174.077 175.510 -0.023 0.000 1.067 54 N CA -0.226 52.812 53.050 -0.020 0.000 0.939 54 N CB 0.484 38.958 38.487 -0.022 0.000 1.201 54 N HN -0.015 nan 8.380 nan 0.000 0.511 55 E N 2.821 123.014 120.200 -0.011 0.000 2.145 55 E HA 0.285 4.636 4.350 0.001 0.000 0.270 55 E C -0.032 176.571 176.600 0.004 0.000 0.906 55 E CA -0.675 55.722 56.400 -0.005 0.000 0.761 55 E CB 1.926 31.627 29.700 0.001 0.000 1.116 55 E HN 0.360 nan 8.360 nan 0.000 0.408 56 K N 1.602 122.007 120.400 0.008 0.000 3.148 56 K HA 0.037 4.358 4.320 0.001 0.000 0.219 56 K C -0.059 176.553 176.600 0.020 0.000 2.206 56 K CA 0.330 56.625 56.287 0.013 0.000 1.506 56 K CB 0.409 32.914 32.500 0.009 0.000 2.496 56 K HN 0.283 nan 8.250 nan 0.000 0.570 57 E N 2.237 122.449 120.200 0.020 0.000 2.296 57 E HA 0.253 4.603 4.350 0.001 0.000 0.196 57 E C 0.738 177.367 176.600 0.048 0.000 1.143 57 E CA 0.436 56.854 56.400 0.030 0.000 1.145 57 E CB -0.389 29.327 29.700 0.027 0.000 1.215 57 E HN 0.593 nan 8.360 nan 0.000 0.447 58 G N 1.587 110.417 108.800 0.049 0.000 2.591 58 G HA2 -0.348 3.612 3.960 0.001 0.000 0.278 58 G HA3 -0.348 3.612 3.960 0.001 0.000 0.278 58 G C -0.027 174.939 174.900 0.109 0.000 1.293 58 G CA -0.264 44.886 45.100 0.083 0.000 0.930 58 G HN 0.388 nan 8.290 nan 0.000 0.562 59 F N 2.594 122.547 119.950 0.005 0.000 2.500 59 F HA 0.296 4.824 4.527 0.001 0.000 0.409 59 F C -0.994 174.812 175.800 0.009 0.000 0.982 59 F CA 0.179 58.181 58.000 0.005 0.000 1.163 59 F CB 0.134 39.137 39.000 0.005 0.000 0.942 59 F HN 0.287 nan 8.300 nan 0.000 0.535 60 P HA -0.093 nan 4.420 nan 0.000 0.260 60 P C 1.130 178.430 177.300 0.001 0.000 1.172 60 P CA 0.470 63.492 63.100 -0.129 0.000 0.760 60 P CB 0.383 31.943 31.700 -0.233 0.000 0.773 61 I N 2.544 123.142 120.570 0.046 0.000 2.850 61 I HA -0.222 3.948 4.170 0.001 0.000 0.266 61 I C 1.637 177.792 176.117 0.063 0.000 1.257 61 I CA 1.617 62.964 61.300 0.078 0.000 1.465 61 I CB 0.006 38.043 38.000 0.061 0.000 1.091 61 I HN 0.300 nan 8.210 nan 0.000 0.467 62 T N -0.133 114.437 114.554 0.025 0.000 2.896 62 T HA 0.049 4.399 4.350 0.001 0.000 0.263 62 T C 1.865 176.587 174.700 0.036 0.000 1.050 62 T CA 1.204 63.318 62.100 0.023 0.000 1.140 62 T CB -0.087 68.779 68.868 -0.003 0.000 0.877 62 T HN 0.536 nan 8.240 nan 0.000 0.457 63 A N 1.106 123.927 122.820 0.001 0.000 1.930 63 A HA 0.168 4.489 4.320 0.001 0.000 0.217 63 A C 2.282 179.983 177.584 0.195 0.000 1.175 63 A CA 1.051 53.108 52.037 0.032 0.000 0.627 63 A CB -0.737 18.127 19.000 -0.225 0.000 0.815 63 A HN 0.564 nan 8.150 nan 0.000 0.443 64 L N -1.083 120.288 121.223 0.246 0.000 2.131 64 L HA -0.164 4.177 4.340 0.001 0.000 0.210 64 L C 2.800 179.749 176.870 0.132 0.000 1.092 64 L CA 1.235 56.214 54.840 0.232 0.000 0.759 64 L CB -0.444 41.740 42.059 0.208 0.000 0.903 64 L HN 0.365 nan 8.230 nan 0.000 0.435 65 R N -0.344 120.220 120.500 0.106 0.000 2.115 65 R HA -0.133 4.207 4.340 0.001 0.000 0.226 65 R C 2.118 178.472 176.300 0.090 0.000 1.100 65 R CA 0.845 56.993 56.100 0.081 0.000 0.980 65 R CB -0.092 30.250 30.300 0.070 0.000 0.875 65 R HN 0.395 nan 8.270 nan 0.000 0.445 66 E N 1.154 121.423 120.200 0.115 0.000 2.007 66 E HA -0.186 4.165 4.350 0.001 0.000 0.194 66 E C 1.952 178.623 176.600 0.118 0.000 0.999 66 E CA 1.235 57.722 56.400 0.146 0.000 0.811 66 E CB -0.011 29.790 29.700 0.169 0.000 0.762 66 E HN 0.194 nan 8.360 nan 0.000 0.450 67 I N 1.020 121.662 120.570 0.120 0.000 2.118 67 I HA -0.347 3.823 4.170 0.001 0.000 0.241 67 I C 2.769 178.909 176.117 0.038 0.000 1.070 67 I CA 1.434 62.783 61.300 0.082 0.000 1.327 67 I CB -0.444 37.614 38.000 0.096 0.000 1.034 67 I HN 0.140 nan 8.210 nan 0.000 0.405 68 K N 1.217 121.640 120.400 0.038 0.000 2.044 68 K HA -0.202 4.119 4.320 0.001 0.000 0.210 68 K C 2.134 178.727 176.600 -0.012 0.000 1.049 68 K CA 1.682 57.976 56.287 0.011 0.000 0.927 68 K CB -0.105 32.406 32.500 0.018 0.000 0.713 68 K HN 0.290 nan 8.250 nan 0.000 0.443 69 I N 0.852 121.413 120.570 -0.015 0.000 2.252 69 I HA -0.275 3.895 4.170 0.001 0.000 0.245 69 I C 2.171 178.197 176.117 -0.151 0.000 1.102 69 I CA 0.923 62.177 61.300 -0.077 0.000 1.385 69 I CB -0.129 37.829 38.000 -0.071 0.000 1.064 69 I HN 0.197 nan 8.210 nan 0.000 0.414 70 L N 0.081 121.233 121.223 -0.118 0.000 2.083 70 L HA -0.228 4.112 4.340 0.001 0.000 0.209 70 L C 2.552 179.396 176.870 -0.043 0.000 1.083 70 L CA 1.376 56.156 54.840 -0.099 0.000 0.752 70 L CB -0.529 41.557 42.059 0.045 0.000 0.899 70 L HN 0.329 nan 8.230 nan 0.000 0.433 71 Q N -0.539 119.245 119.800 -0.027 0.000 2.297 71 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 71 Q C 2.113 178.105 176.000 -0.013 0.000 0.962 71 Q CA 0.970 56.762 55.803 -0.018 0.000 0.879 71 Q CB -0.029 28.697 28.738 -0.020 0.000 0.947 71 Q HN 0.394 nan 8.270 nan 0.000 0.462 72 L N -0.086 121.122 121.223 -0.025 0.000 2.162 72 L HA 0.096 4.436 4.340 0.001 0.000 0.205 72 L C 0.465 177.354 176.870 0.030 0.000 1.086 72 L CA 1.117 55.949 54.840 -0.014 0.000 0.778 72 L CB 0.103 42.138 42.059 -0.041 0.000 0.928 72 L HN 0.005 nan 8.230 nan 0.000 0.446 73 L N 2.882 124.117 121.223 0.019 0.000 2.283 73 L HA 0.310 4.651 4.340 0.001 0.000 0.287 73 L C -0.384 176.592 176.870 0.177 0.000 1.073 73 L CA -0.178 54.764 54.840 0.171 0.000 0.822 73 L CB 0.203 42.286 42.059 0.039 0.000 1.186 73 L HN 0.024 nan 8.230 nan 0.000 0.436 74 K N 4.167 124.700 120.400 0.221 0.000 2.559 74 K HA 0.469 4.790 4.320 0.001 0.000 0.249 74 K C -1.155 175.378 176.600 -0.111 0.000 0.958 74 K CA -0.518 55.803 56.287 0.057 0.000 0.901 74 K CB 1.751 34.280 32.500 0.049 0.000 1.124 74 K HN 0.489 nan 8.250 nan 0.000 0.437 75 H N 1.573 120.463 119.070 -0.300 0.000 3.079 75 H HA 0.129 4.686 4.556 0.001 0.000 0.356 75 H C 0.309 175.509 175.328 -0.214 0.000 1.221 75 H CA -0.255 55.517 56.048 -0.460 0.000 1.185 75 H CB 1.807 30.952 29.762 -1.029 0.000 1.882 75 H HN 0.464 nan 8.280 nan 0.000 0.543 76 E N 2.300 122.199 120.200 -0.502 0.000 2.208 76 E HA -0.198 4.152 4.350 0.001 0.000 0.202 76 E C 0.057 176.659 176.600 0.004 0.000 1.014 76 E CA 1.482 57.748 56.400 -0.223 0.000 0.819 76 E CB 0.137 29.665 29.700 -0.288 0.000 0.735 76 E HN 0.539 nan 8.360 nan 0.000 0.469 77 N N -0.748 118.110 118.700 0.263 0.000 2.273 77 N HA 0.090 4.830 4.740 0.001 0.000 0.231 77 N C -1.073 174.536 175.510 0.166 0.000 1.134 77 N CA -0.233 52.937 53.050 0.200 0.000 0.856 77 N CB 1.454 40.054 38.487 0.189 0.000 1.068 77 N HN -0.191 nan 8.380 nan 0.000 0.510 78 V N 1.099 121.116 119.914 0.172 0.000 2.483 78 V HA 0.214 4.335 4.120 0.001 0.000 0.297 78 V C 0.388 176.587 176.094 0.176 0.000 1.027 78 V CA -1.020 61.402 62.300 0.203 0.000 0.855 78 V CB 1.980 33.932 31.823 0.214 0.000 0.995 78 V HN -0.093 nan 8.190 nan 0.000 0.424 79 V N 4.653 124.687 119.914 0.200 0.000 2.992 79 V HA -0.096 4.024 4.120 0.001 0.000 0.294 79 V C 0.443 176.676 176.094 0.231 0.000 1.254 79 V CA 0.892 63.290 62.300 0.164 0.000 1.359 79 V CB 0.825 32.697 31.823 0.082 0.000 0.914 79 V HN 1.099 nan 8.190 nan 0.000 0.519 80 N N 4.290 123.144 118.700 0.257 0.000 2.417 80 N HA 0.428 5.169 4.740 0.001 0.000 0.274 80 N C -1.028 174.654 175.510 0.287 0.000 0.987 80 N CA -0.693 52.492 53.050 0.225 0.000 0.912 80 N CB 1.402 39.967 38.487 0.131 0.000 1.177 80 N HN 0.655 nan 8.380 nan 0.000 0.490 81 L N 5.593 126.910 121.223 0.158 0.000 2.315 81 L HA 0.411 4.751 4.340 0.001 0.000 0.283 81 L C 0.512 177.333 176.870 -0.082 0.000 1.089 81 L CA 0.273 55.035 54.840 -0.131 0.000 0.833 81 L CB 0.034 41.986 42.059 -0.178 0.000 1.170 81 L HN 0.756 nan 8.230 nan 0.000 0.442 82 I N 3.287 123.798 120.570 -0.098 0.000 2.235 82 I HA -0.038 4.132 4.170 0.001 0.000 0.241 82 I C 0.698 176.803 176.117 -0.019 0.000 1.085 82 I CA 0.995 62.283 61.300 -0.021 0.000 1.378 82 I CB 0.139 38.151 38.000 0.020 0.000 1.076 82 I HN 0.835 nan 8.210 nan 0.000 0.415 83 E N -0.138 120.032 120.200 -0.051 0.000 2.439 83 E HA 0.467 4.818 4.350 0.001 0.000 0.279 83 E C -1.160 175.421 176.600 -0.033 0.000 1.077 83 E CA -0.763 55.632 56.400 -0.008 0.000 0.849 83 E CB 1.622 31.366 29.700 0.073 0.000 1.408 83 E HN -0.038 nan 8.360 nan 0.000 0.457 84 I N 1.236 121.814 120.570 0.013 0.000 2.389 84 I HA 0.408 4.578 4.170 0.001 0.000 0.288 84 I C -0.575 175.590 176.117 0.080 0.000 0.999 84 I CA -0.785 60.534 61.300 0.032 0.000 1.129 84 I CB 1.285 39.300 38.000 0.025 0.000 1.288 84 I HN 0.596 nan 8.210 nan 0.000 0.444 85 C N 5.080 124.452 119.300 0.120 0.000 2.564 85 C HA 0.810 5.271 4.460 0.001 0.000 0.381 85 C C 0.131 175.219 174.990 0.164 0.000 1.297 85 C CA -0.570 58.538 59.018 0.150 0.000 1.846 85 C CB 1.925 29.778 27.740 0.187 0.000 2.198 85 C HN 0.886 nan 8.230 nan 0.000 0.507 86 R N -0.486 120.106 120.500 0.152 0.000 2.734 86 R HA 0.738 5.078 4.340 0.001 0.000 0.271 86 R C -1.685 174.694 176.300 0.131 0.000 1.021 86 R CA -0.397 55.781 56.100 0.130 0.000 0.893 86 R CB 1.058 31.401 30.300 0.072 0.000 1.244 86 R HN 0.685 nan 8.270 nan 0.000 0.464 87 T N -0.693 113.926 114.554 0.109 0.000 2.809 87 T HA 0.335 4.685 4.350 0.001 0.000 0.284 87 T C -0.032 174.696 174.700 0.047 0.000 0.992 87 T CA -1.195 60.956 62.100 0.086 0.000 0.957 87 T CB 1.195 70.129 68.868 0.110 0.000 0.942 87 T HN 0.712 nan 8.240 nan 0.000 0.439 98 S N 0.308 115.986 115.700 -0.036 0.000 2.548 98 S HA 0.729 5.199 4.470 0.001 0.000 0.286 98 S C -0.569 173.944 174.600 -0.145 0.000 1.098 98 S CA -0.733 57.382 58.200 -0.142 0.000 0.930 98 S CB 1.547 64.567 63.200 -0.301 0.000 1.070 98 S HN 0.562 nan 8.310 nan 0.000 0.480 99 I N 2.579 123.059 120.570 -0.150 0.000 2.377 99 I HA 0.406 4.577 4.170 0.001 0.000 0.293 99 I C -1.167 174.856 176.117 -0.156 0.000 0.987 99 I CA -0.702 60.584 61.300 -0.023 0.000 1.185 99 I CB 0.749 38.872 38.000 0.204 0.000 1.341 99 I HN 0.607 nan 8.210 nan 0.000 0.455 100 Y N 5.706 126.054 120.300 0.079 0.000 2.331 100 Y HA 0.443 4.993 4.550 0.001 0.000 0.334 100 Y C -0.221 175.687 175.900 0.013 0.000 0.960 100 Y CA -0.871 57.262 58.100 0.056 0.000 1.130 100 Y CB 1.779 40.258 38.460 0.031 0.000 1.164 100 Y HN 0.292 nan 8.280 nan 0.000 0.458 101 L N 4.367 125.705 121.223 0.193 0.000 2.305 101 L HA 0.457 4.798 4.340 0.001 0.000 0.281 101 L C -0.461 176.304 176.870 -0.175 0.000 1.085 101 L CA -0.285 54.521 54.840 -0.057 0.000 0.813 101 L CB 0.923 42.937 42.059 -0.075 0.000 1.157 101 L HN 0.326 nan 8.230 nan 0.000 0.436 102 V N 4.680 124.385 119.914 -0.348 0.000 2.357 102 V HA 0.477 4.598 4.120 0.001 0.000 0.284 102 V C -0.194 175.655 176.094 -0.408 0.000 1.018 102 V CA -0.547 61.571 62.300 -0.303 0.000 0.841 102 V CB 0.789 32.443 31.823 -0.282 0.000 0.991 102 V HN 0.409 nan 8.190 nan 0.000 0.437 103 F N 1.091 121.045 119.950 0.005 0.000 2.572 103 F HA 0.551 5.079 4.527 0.001 0.000 0.342 103 F C 0.458 176.285 175.800 0.044 0.000 1.064 103 F CA -1.090 56.931 58.000 0.035 0.000 1.008 103 F CB 0.908 39.937 39.000 0.049 0.000 1.303 103 F HN 0.324 nan 8.300 nan 0.000 0.492 104 D N 1.201 121.769 120.400 0.280 0.000 2.317 104 D HA 0.092 4.732 4.640 0.001 0.000 0.252 104 D C -0.474 175.944 176.300 0.195 0.000 1.174 104 D CA -0.092 54.026 54.000 0.198 0.000 0.866 104 D CB 0.388 41.272 40.800 0.140 0.000 1.127 104 D HN 0.218 nan 8.370 nan 0.000 0.467 105 F N 2.591 122.583 119.950 0.071 0.000 2.608 105 F HA 0.014 4.541 4.527 0.001 0.000 0.380 105 F C -0.070 175.734 175.800 0.007 0.000 1.083 105 F CA -0.314 57.708 58.000 0.037 0.000 1.266 105 F CB 0.299 39.313 39.000 0.025 0.000 1.076 105 F HN 0.235 nan 8.300 nan 0.000 0.574 106 C N 7.189 125.935 119.300 -0.924 0.000 2.345 106 C HA 0.223 4.684 4.460 0.001 0.000 0.323 106 C C 1.367 175.776 174.990 -0.968 0.000 1.276 106 C CA -0.749 57.891 59.018 -0.630 0.000 1.543 106 C CB 0.973 28.496 27.740 -0.362 0.000 2.211 106 C HN 0.966 nan 8.230 nan 0.000 0.493 107 E N 1.664 121.513 120.200 -0.585 0.000 2.058 107 E HA -0.128 4.223 4.350 0.001 0.000 0.194 107 E C 0.328 176.535 176.600 -0.655 0.000 0.997 107 E CA 1.873 57.934 56.400 -0.564 0.000 0.801 107 E CB 0.028 29.359 29.700 -0.616 0.000 0.746 107 E HN 0.897 nan 8.360 nan 0.000 0.450 108 H N -1.060 117.901 119.070 -0.182 0.000 2.855 108 H HA 0.457 5.013 4.556 0.001 0.000 0.363 108 H C -0.700 174.544 175.328 -0.140 0.000 1.185 108 H CA -0.716 55.239 56.048 -0.154 0.000 1.174 108 H CB 0.964 30.624 29.762 -0.171 0.000 1.857 108 H HN 0.027 nan 8.280 nan 0.000 0.565 109 D N 0.801 121.230 120.400 0.049 0.000 2.481 109 D HA 0.074 4.714 4.640 0.001 0.000 0.244 109 D C 0.599 176.905 176.300 0.009 0.000 1.057 109 D CA -0.713 53.280 54.000 -0.011 0.000 0.848 109 D CB 2.508 43.282 40.800 -0.043 0.000 1.388 109 D HN 0.390 nan 8.370 nan 0.000 0.475 110 L N 2.968 124.182 121.223 -0.014 0.000 2.043 110 L HA -0.168 4.172 4.340 0.001 0.000 0.212 110 L C 2.437 179.314 176.870 0.012 0.000 1.075 110 L CA 2.551 57.387 54.840 -0.006 0.000 0.752 110 L CB -1.009 41.016 42.059 -0.056 0.000 0.891 110 L HN 0.723 nan 8.230 nan 0.000 0.432 111 A N -0.853 121.967 122.820 -0.001 0.000 1.908 111 A HA -0.120 4.200 4.320 0.001 0.000 0.218 111 A C 2.370 179.980 177.584 0.043 0.000 1.181 111 A CA 1.681 53.734 52.037 0.025 0.000 0.627 111 A CB -1.526 17.486 19.000 0.019 0.000 0.818 111 A HN 0.527 nan 8.150 nan 0.000 0.445 112 G N -0.012 108.810 108.800 0.038 0.000 2.459 112 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 112 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 112 G C 1.557 176.493 174.900 0.059 0.000 1.183 112 G CA 1.135 46.266 45.100 0.051 0.000 0.776 112 G HN 0.447 nan 8.290 nan 0.000 0.552 113 L N -0.027 121.227 121.223 0.052 0.000 2.046 113 L HA -0.011 4.329 4.340 0.001 0.000 0.208 113 L C 2.941 179.888 176.870 0.128 0.000 1.077 113 L CA 0.548 55.421 54.840 0.055 0.000 0.747 113 L CB -0.483 41.610 42.059 0.057 0.000 0.896 113 L HN 0.178 nan 8.230 nan 0.000 0.432 114 L N -0.942 120.379 121.223 0.164 0.000 2.083 114 L HA -0.183 4.158 4.340 0.001 0.000 0.209 114 L C 2.692 179.621 176.870 0.098 0.000 1.083 114 L CA 1.001 55.938 54.840 0.161 0.000 0.752 114 L CB -0.476 41.632 42.059 0.081 0.000 0.899 114 L HN 0.204 nan 8.230 nan 0.000 0.433 115 S N -0.453 115.290 115.700 0.071 0.000 2.371 115 S HA -0.113 4.358 4.470 0.001 0.000 0.224 115 S C 1.099 175.718 174.600 0.032 0.000 1.029 115 S CA 0.553 58.782 58.200 0.049 0.000 0.978 115 S CB -0.416 62.811 63.200 0.045 0.000 0.833 115 S HN 0.375 nan 8.310 nan 0.000 0.466 116 N N 2.432 121.150 118.700 0.030 0.000 2.454 116 N HA 0.028 4.768 4.740 0.001 0.000 0.285 116 N C 0.392 175.907 175.510 0.008 0.000 1.233 116 N CA 0.020 53.068 53.050 -0.004 0.000 1.036 116 N CB 0.143 38.637 38.487 0.012 0.000 1.423 116 N HN -0.052 nan 8.380 nan 0.000 0.495 117 V N 3.586 123.503 119.914 0.004 0.000 3.330 117 V HA -0.151 3.969 4.120 0.001 0.000 0.273 117 V C 1.856 177.961 176.094 0.018 0.000 1.179 117 V CA 1.045 63.359 62.300 0.022 0.000 1.174 117 V CB -0.709 31.128 31.823 0.024 0.000 0.794 117 V HN 0.669 nan 8.190 nan 0.000 0.527 118 L N -0.887 120.343 121.223 0.012 0.000 2.558 118 L HA 0.138 4.479 4.340 0.001 0.000 0.225 118 L C 0.609 177.532 176.870 0.089 0.000 1.128 118 L CA 0.159 55.042 54.840 0.071 0.000 0.868 118 L CB 0.287 42.414 42.059 0.114 0.000 1.006 118 L HN 0.142 nan 8.230 nan 0.000 0.454 119 V N 1.496 121.424 119.914 0.024 0.000 2.432 119 V HA 0.212 4.332 4.120 0.001 0.000 0.275 119 V C 0.090 176.053 176.094 -0.217 0.000 1.043 119 V CA -0.573 61.669 62.300 -0.097 0.000 0.925 119 V CB 1.296 33.022 31.823 -0.162 0.000 0.985 119 V HN 0.048 nan 8.190 nan 0.000 0.466 120 K N 4.565 124.818 120.400 -0.244 0.000 2.185 120 K HA 0.536 4.856 4.320 0.001 0.000 0.269 120 K C -1.059 175.355 176.600 -0.311 0.000 0.987 120 K CA -0.359 55.811 56.287 -0.196 0.000 0.865 120 K CB 1.571 34.028 32.500 -0.072 0.000 1.090 120 K HN 0.389 nan 8.250 nan 0.000 0.450 121 F N 1.179 121.103 119.950 -0.044 0.000 2.388 121 F HA 0.155 4.683 4.527 0.001 0.000 0.358 121 F C 1.265 177.032 175.800 -0.056 0.000 1.122 121 F CA -0.670 57.281 58.000 -0.082 0.000 1.056 121 F CB 1.282 40.183 39.000 -0.165 0.000 1.155 121 F HN 0.420 nan 8.300 nan 0.000 0.461 122 T N 0.985 115.633 114.554 0.156 0.000 2.828 122 T HA 0.196 4.547 4.350 0.001 0.000 0.290 122 T C 1.170 175.940 174.700 0.116 0.000 1.019 122 T CA -0.643 61.526 62.100 0.114 0.000 1.031 122 T CB 0.965 69.877 68.868 0.074 0.000 1.001 122 T HN 0.599 nan 8.240 nan 0.000 0.531 123 L N 1.965 123.276 121.223 0.146 0.000 2.017 123 L HA 0.007 4.348 4.340 0.001 0.000 0.208 123 L C 2.901 179.833 176.870 0.103 0.000 1.073 123 L CA 2.491 57.451 54.840 0.201 0.000 0.745 123 L CB -1.134 41.070 42.059 0.241 0.000 0.894 123 L HN 0.961 nan 8.230 nan 0.000 0.432 124 S N -0.751 114.979 115.700 0.050 0.000 2.383 124 S HA -0.254 4.217 4.470 0.001 0.000 0.229 124 S C 1.826 176.413 174.600 -0.021 0.000 1.030 124 S CA 1.739 59.930 58.200 -0.016 0.000 1.002 124 S CB -0.518 62.676 63.200 -0.010 0.000 0.829 124 S HN 0.691 nan 8.310 nan 0.000 0.467 125 E N 0.228 120.442 120.200 0.023 0.000 2.208 125 E HA 0.058 4.408 4.350 0.001 0.000 0.193 125 E C 1.964 178.561 176.600 -0.006 0.000 0.988 125 E CA 1.037 57.462 56.400 0.040 0.000 0.828 125 E CB -0.157 29.615 29.700 0.120 0.000 0.763 125 E HN 0.617 nan 8.360 nan 0.000 0.478 126 I N 1.117 121.646 120.570 -0.068 0.000 2.406 126 I HA -0.202 3.969 4.170 0.001 0.000 0.249 126 I C 2.159 178.260 176.117 -0.027 0.000 1.122 126 I CA 0.866 62.036 61.300 -0.216 0.000 1.431 126 I CB -0.123 37.596 38.000 -0.469 0.000 1.087 126 I HN -0.003 nan 8.210 nan 0.000 0.424 127 K N 0.561 120.960 120.400 -0.002 0.000 2.097 127 K HA -0.219 4.101 4.320 0.001 0.000 0.206 127 K C 2.258 178.894 176.600 0.060 0.000 1.049 127 K CA 1.220 57.422 56.287 -0.142 0.000 0.933 127 K CB -0.166 31.994 32.500 -0.565 0.000 0.717 127 K HN 0.029 nan 8.250 nan 0.000 0.442 128 R N 1.180 121.674 120.500 -0.010 0.000 2.092 128 R HA -0.062 4.279 4.340 0.001 0.000 0.231 128 R C 1.883 178.190 176.300 0.012 0.000 1.119 128 R CA 1.080 57.177 56.100 -0.004 0.000 0.970 128 R CB -0.595 29.691 30.300 -0.023 0.000 0.864 128 R HN -0.034 nan 8.270 nan 0.000 0.440 129 V N 0.262 120.172 119.914 -0.007 0.000 2.379 129 V HA -0.199 3.921 4.120 0.001 0.000 0.245 129 V C 2.120 178.218 176.094 0.006 0.000 1.044 129 V CA 1.572 63.850 62.300 -0.036 0.000 1.036 129 V CB -0.354 31.387 31.823 -0.136 0.000 0.664 129 V HN 0.269 nan 8.190 nan 0.000 0.453 130 M N -0.657 119.004 119.600 0.101 0.000 2.229 130 M HA -0.164 4.316 4.480 0.001 0.000 0.264 130 M C 2.105 178.521 176.300 0.193 0.000 1.063 130 M CA 1.436 56.864 55.300 0.214 0.000 1.114 130 M CB -1.282 31.579 32.600 0.434 0.000 1.387 130 M HN 0.448 nan 8.290 nan 0.000 0.420 131 Q N 0.010 119.898 119.800 0.147 0.000 2.046 131 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 131 Q C 2.070 177.985 176.000 -0.142 0.000 0.975 131 Q CA 1.490 57.143 55.803 -0.251 0.000 0.836 131 Q CB 0.066 28.639 28.738 -0.276 0.000 0.896 131 Q HN 0.458 nan 8.270 nan 0.000 0.428 132 M N 0.025 119.591 119.600 -0.058 0.000 2.067 132 M HA -0.181 4.300 4.480 0.001 0.000 0.260 132 M C 2.302 178.590 176.300 -0.021 0.000 1.069 132 M CA 1.033 56.316 55.300 -0.027 0.000 1.117 132 M CB -0.577 32.015 32.600 -0.013 0.000 1.334 132 M HN 0.317 nan 8.290 nan 0.000 0.407 133 L N 1.245 122.451 121.223 -0.027 0.000 1.997 133 L HA -0.199 4.141 4.340 0.001 0.000 0.216 133 L C 2.133 178.980 176.870 -0.039 0.000 1.074 133 L CA 1.966 56.781 54.840 -0.042 0.000 0.763 133 L CB -0.744 41.286 42.059 -0.047 0.000 0.890 133 L HN 0.267 nan 8.230 nan 0.000 0.434 134 L N -0.622 120.586 121.223 -0.026 0.000 2.217 134 L HA -0.128 4.213 4.340 0.001 0.000 0.211 134 L C 2.204 179.073 176.870 -0.002 0.000 1.107 134 L CA 1.026 55.858 54.840 -0.013 0.000 0.783 134 L CB -0.642 41.411 42.059 -0.010 0.000 0.919 134 L HN 0.406 nan 8.230 nan 0.000 0.442 135 N N 0.476 119.161 118.700 -0.024 0.000 2.354 135 N HA -0.091 4.649 4.740 0.001 0.000 0.179 135 N C 1.795 177.316 175.510 0.019 0.000 1.021 135 N CA 1.251 54.317 53.050 0.025 0.000 0.887 135 N CB -0.015 38.492 38.487 0.033 0.000 0.974 135 N HN 0.206 nan 8.380 nan 0.000 0.437 136 G N 0.293 109.078 108.800 -0.025 0.000 2.403 136 G HA2 -0.086 3.874 3.960 0.001 0.000 0.216 136 G HA3 -0.086 3.874 3.960 0.001 0.000 0.216 136 G C 1.551 176.407 174.900 -0.073 0.000 1.154 136 G CA 0.243 45.282 45.100 -0.102 0.000 0.784 136 G HN 0.291 nan 8.290 nan 0.000 0.538 137 L N -0.895 120.276 121.223 -0.086 0.000 2.109 137 L HA -0.009 4.332 4.340 0.001 0.000 0.207 137 L C 2.546 179.266 176.870 -0.249 0.000 1.086 137 L CA 0.927 55.623 54.840 -0.240 0.000 0.760 137 L CB -0.398 41.524 42.059 -0.228 0.000 0.910 137 L HN 0.315 nan 8.230 nan 0.000 0.437 138 Y N -0.294 119.930 120.300 -0.126 0.000 2.165 138 Y HA -0.375 4.176 4.550 0.001 0.000 0.286 138 Y C 2.637 178.536 175.900 -0.001 0.000 1.155 138 Y CA 1.772 59.862 58.100 -0.017 0.000 1.164 138 Y CB -0.434 38.043 38.460 0.029 0.000 0.978 138 Y HN 0.129 nan 8.280 nan 0.000 0.513 139 Y N 1.200 121.464 120.300 -0.059 0.000 2.049 139 Y HA -0.319 4.231 4.550 0.001 0.000 0.277 139 Y C 2.524 178.347 175.900 -0.127 0.000 1.143 139 Y CA 2.387 60.396 58.100 -0.152 0.000 1.115 139 Y CB -1.013 37.163 38.460 -0.473 0.000 0.975 139 Y HN 0.299 nan 8.280 nan 0.000 0.487 140 I N -1.717 118.763 120.570 -0.150 0.000 2.423 140 I HA -0.292 3.878 4.170 0.001 0.000 0.254 140 I C 1.862 177.980 176.117 0.001 0.000 1.151 140 I CA 2.031 63.251 61.300 -0.133 0.000 1.421 140 I CB -0.724 37.357 38.000 0.135 0.000 1.079 140 I HN 0.333 nan 8.210 nan 0.000 0.431 141 H N 0.354 119.399 119.070 -0.042 0.000 2.403 141 H HA -0.018 4.539 4.556 0.001 0.000 0.298 141 H C 2.270 177.575 175.328 -0.039 0.000 1.059 141 H CA 0.715 56.802 56.048 0.065 0.000 1.363 141 H CB 0.134 29.910 29.762 0.025 0.000 1.410 141 H HN 0.206 nan 8.280 nan 0.000 0.528 142 R N 1.394 121.810 120.500 -0.140 0.000 2.103 142 R HA -0.089 4.251 4.340 0.001 0.000 0.242 142 R C 0.991 177.157 176.300 -0.222 0.000 1.142 142 R CA 1.356 57.297 56.100 -0.263 0.000 0.960 142 R CB -0.171 29.894 30.300 -0.393 0.000 0.858 142 R HN 0.310 nan 8.270 nan 0.000 0.439 143 N N 1.185 119.714 118.700 -0.284 0.000 2.410 143 N HA 0.003 4.744 4.740 0.001 0.000 0.231 143 N C -0.719 174.673 175.510 -0.196 0.000 1.172 143 N CA 0.103 52.991 53.050 -0.271 0.000 0.849 143 N CB 0.381 38.631 38.487 -0.395 0.000 1.116 143 N HN 0.142 nan 8.380 nan 0.000 0.485 144 K N 0.625 120.896 120.400 -0.215 0.000 3.156 144 K HA -0.158 4.163 4.320 0.001 0.000 0.266 144 K C -0.834 175.706 176.600 -0.099 0.000 0.966 144 K CA 0.648 56.630 56.287 -0.509 0.000 0.719 144 K CB -0.740 31.345 32.500 -0.691 0.000 1.333 144 K HN 0.282 nan 8.250 nan 0.000 0.468 145 I N 1.210 121.986 120.570 0.343 0.000 2.545 145 I HA 0.343 4.514 4.170 0.001 0.000 0.292 145 I C 0.156 176.550 176.117 0.461 0.000 1.040 145 I CA -0.735 60.776 61.300 0.353 0.000 1.068 145 I CB 1.735 39.846 38.000 0.184 0.000 1.251 145 I HN 0.066 nan 8.210 nan 0.000 0.424 146 L N 4.937 126.337 121.223 0.295 0.000 2.295 146 L HA 0.370 4.711 4.340 0.001 0.000 0.285 146 L C 1.512 178.519 176.870 0.229 0.000 1.035 146 L CA -0.622 54.322 54.840 0.173 0.000 0.806 146 L CB 1.656 43.692 42.059 -0.040 0.000 1.214 146 L HN 0.630 nan 8.230 nan 0.000 0.426 147 H N 4.685 123.854 119.070 0.165 0.000 2.307 147 H HA -0.008 4.549 4.556 0.001 0.000 0.303 147 H C 0.467 175.788 175.328 -0.012 0.000 1.073 147 H CA 1.373 57.446 56.048 0.042 0.000 1.338 147 H CB 0.513 30.231 29.762 -0.073 0.000 1.389 147 H HN 0.583 nan 8.280 nan 0.000 0.503 148 R N 0.351 120.910 120.500 0.098 0.000 3.770 148 R HA -0.182 4.159 4.340 0.001 0.000 0.305 148 R C -0.745 175.543 176.300 -0.019 0.000 1.184 148 R CA 0.941 57.054 56.100 0.021 0.000 0.823 148 R CB -1.753 28.548 30.300 0.002 0.000 1.285 148 R HN 0.408 nan 8.270 nan 0.000 0.499 149 D N -0.548 119.916 120.400 0.105 0.000 3.964 149 D HA 0.082 4.723 4.640 0.001 0.000 0.269 149 D C -0.350 176.024 176.300 0.124 0.000 1.500 149 D CA -0.214 53.810 54.000 0.039 0.000 0.770 149 D CB 0.301 41.032 40.800 -0.116 0.000 1.356 149 D HN -0.017 nan 8.370 nan 0.000 0.755 150 M N 1.516 121.157 119.600 0.068 0.000 2.219 150 M HA 0.273 4.754 4.480 0.001 0.000 0.353 150 M C 0.138 176.192 176.300 -0.411 0.000 1.304 150 M CA 0.588 55.766 55.300 -0.204 0.000 1.115 150 M CB 0.458 32.959 32.600 -0.163 0.000 1.664 150 M HN 0.198 nan 8.290 nan 0.000 0.459 151 K N 0.641 120.732 120.400 -0.516 0.000 2.685 151 K HA 0.567 4.888 4.320 0.001 0.000 0.290 151 K C 0.014 176.365 176.600 -0.414 0.000 1.018 151 K CA -0.566 55.204 56.287 -0.862 0.000 0.860 151 K CB 0.381 32.278 32.500 -1.004 0.000 1.498 151 K HN 0.338 nan 8.250 nan 0.000 0.390 152 A N 0.704 123.363 122.820 -0.269 0.000 2.076 152 A HA -0.094 4.226 4.320 0.001 0.000 0.220 152 A C 2.030 179.550 177.584 -0.106 0.000 1.160 152 A CA 2.166 54.132 52.037 -0.119 0.000 0.653 152 A CB -0.937 18.055 19.000 -0.013 0.000 0.801 152 A HN 0.778 nan 8.150 nan 0.000 0.455 153 A N -0.534 122.215 122.820 -0.118 0.000 2.067 153 A HA 0.000 4.321 4.320 0.001 0.000 0.217 153 A C 1.377 178.892 177.584 -0.116 0.000 1.156 153 A CA 1.018 53.000 52.037 -0.091 0.000 0.683 153 A CB -0.215 18.740 19.000 -0.074 0.000 0.808 153 A HN 0.452 nan 8.150 nan 0.000 0.455 154 N N -0.151 118.458 118.700 -0.152 0.000 2.276 154 N HA 0.184 4.924 4.740 0.001 0.000 0.212 154 N C -0.802 174.607 175.510 -0.169 0.000 1.127 154 N CA 0.290 53.250 53.050 -0.150 0.000 0.834 154 N CB 0.953 39.366 38.487 -0.123 0.000 1.014 154 N HN 0.125 nan 8.380 nan 0.000 0.491 155 V N 2.399 122.222 119.914 -0.151 0.000 2.325 155 V HA 0.365 4.486 4.120 0.001 0.000 0.280 155 V C 0.138 176.173 176.094 -0.098 0.000 1.016 155 V CA -0.708 61.510 62.300 -0.136 0.000 0.818 155 V CB 1.100 32.839 31.823 -0.139 0.000 1.019 155 V HN 0.019 nan 8.190 nan 0.000 0.434 156 L N 5.063 126.227 121.223 -0.097 0.000 2.416 156 L HA 0.680 5.020 4.340 0.001 0.000 0.262 156 L C -0.395 176.445 176.870 -0.050 0.000 1.093 156 L CA -0.608 54.179 54.840 -0.088 0.000 0.801 156 L CB 1.119 43.095 42.059 -0.139 0.000 1.191 156 L HN 0.365 nan 8.230 nan 0.000 0.459 157 I N 0.228 120.788 120.570 -0.016 0.000 2.512 157 I HA 0.220 4.391 4.170 0.001 0.000 0.287 157 I C 0.133 176.279 176.117 0.048 0.000 1.069 157 I CA -0.491 60.828 61.300 0.032 0.000 1.056 157 I CB 2.301 40.345 38.000 0.073 0.000 1.229 157 I HN 0.716 nan 8.210 nan 0.000 0.429 158 T N 1.476 116.035 114.554 0.008 0.000 2.813 158 T HA 0.198 4.548 4.350 0.001 0.000 0.297 158 T C 1.155 175.884 174.700 0.048 0.000 1.036 158 T CA -0.387 61.704 62.100 -0.016 0.000 1.044 158 T CB 1.411 70.275 68.868 -0.007 0.000 0.993 158 T HN 0.715 nan 8.240 nan 0.000 0.535 159 R N 0.226 120.738 120.500 0.021 0.000 2.170 159 R HA -0.144 4.196 4.340 0.001 0.000 0.242 159 R C 0.625 176.976 176.300 0.084 0.000 1.145 159 R CA 1.857 58.004 56.100 0.078 0.000 0.984 159 R CB -0.394 29.938 30.300 0.053 0.000 0.869 159 R HN 0.682 nan 8.270 nan 0.000 0.455 160 D N -1.220 119.213 120.400 0.055 0.000 2.328 160 D HA 0.144 4.784 4.640 0.001 0.000 0.226 160 D C 0.629 176.950 176.300 0.034 0.000 1.066 160 D CA 0.932 54.957 54.000 0.040 0.000 0.861 160 D CB 0.711 41.528 40.800 0.028 0.000 0.912 160 D HN 0.464 nan 8.370 nan 0.000 0.521 161 G N -0.025 108.802 108.800 0.046 0.000 2.137 161 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 161 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 161 G C 0.119 175.032 174.900 0.021 0.000 1.002 161 G CA 0.057 45.177 45.100 0.034 0.000 0.702 161 G HN 0.274 nan 8.290 nan 0.000 0.515 162 V N 0.890 120.815 119.914 0.018 0.000 2.435 162 V HA 0.662 4.782 4.120 0.001 0.000 0.290 162 V C 0.760 176.857 176.094 0.005 0.000 1.030 162 V CA -0.786 61.517 62.300 0.006 0.000 0.881 162 V CB 1.784 33.607 31.823 0.000 0.000 0.983 162 V HN 0.456 nan 8.190 nan 0.000 0.445 163 L N 5.906 127.130 121.223 0.002 0.000 2.395 163 L HA 0.532 4.873 4.340 0.001 0.000 0.269 163 L C -0.277 176.594 176.870 0.002 0.000 1.133 163 L CA 0.059 54.896 54.840 -0.005 0.000 0.812 163 L CB 0.543 42.593 42.059 -0.015 0.000 1.125 163 L HN 0.517 nan 8.230 nan 0.000 0.452 164 K N 6.418 126.812 120.400 -0.010 0.000 2.565 164 K HA 0.371 4.692 4.320 0.001 0.000 0.249 164 K C -1.202 175.395 176.600 -0.005 0.000 0.958 164 K CA -0.542 55.752 56.287 0.012 0.000 0.806 164 K CB 1.921 34.425 32.500 0.006 0.000 1.194 164 K HN 0.591 nan 8.250 nan 0.000 0.434 165 L N 1.993 123.235 121.223 0.030 0.000 2.426 165 L HA 0.389 4.730 4.340 0.001 0.000 0.271 165 L C 0.534 177.433 176.870 0.049 0.000 1.169 165 L CA -0.008 54.816 54.840 -0.027 0.000 0.836 165 L CB 0.802 42.859 42.059 -0.003 0.000 1.112 165 L HN 0.760 nan 8.230 nan 0.000 0.465 166 A N 1.776 124.548 122.820 -0.080 0.000 2.524 166 A HA 0.562 4.883 4.320 0.001 0.000 0.286 166 A C -0.654 176.837 177.584 -0.155 0.000 1.203 166 A CA -0.377 51.617 52.037 -0.071 0.000 0.736 166 A CB 1.326 20.231 19.000 -0.157 0.000 1.322 166 A HN 0.722 nan 8.150 nan 0.000 0.424 167 D N -1.559 118.757 120.400 -0.140 0.000 3.187 167 D HA -0.144 4.497 4.640 0.001 0.000 0.244 167 D C -0.806 175.298 176.300 -0.327 0.000 1.114 167 D CA 0.673 54.579 54.000 -0.156 0.000 0.920 167 D CB -1.374 39.338 40.800 -0.147 0.000 0.970 167 D HN 0.438 nan 8.370 nan 0.000 0.418 168 F N -0.084 119.833 119.950 -0.054 0.000 2.713 168 F HA 0.351 4.879 4.527 0.001 0.000 0.294 168 F C 2.261 178.016 175.800 -0.074 0.000 1.152 168 F CA 0.224 58.161 58.000 -0.105 0.000 1.385 168 F CB 0.580 39.586 39.000 0.011 0.000 0.981 168 F HN 0.343 nan 8.300 nan 0.000 0.514 169 G N -0.320 108.492 108.800 0.019 0.000 2.559 169 G HA2 -0.172 3.788 3.960 0.001 0.000 0.216 169 G HA3 -0.172 3.788 3.960 0.001 0.000 0.216 169 G C 1.278 176.167 174.900 -0.017 0.000 1.126 169 G CA 0.597 45.709 45.100 0.020 0.000 0.778 169 G HN 0.364 nan 8.290 nan 0.000 0.543 170 L N 0.027 121.201 121.223 -0.081 0.000 2.966 170 L HA 0.665 5.006 4.340 0.001 0.000 0.262 170 L C 1.415 178.256 176.870 -0.048 0.000 1.165 170 L CA -0.353 54.447 54.840 -0.066 0.000 0.978 170 L CB 0.096 42.099 42.059 -0.094 0.000 1.337 170 L HN 0.130 nan 8.230 nan 0.000 0.563 171 A N 0.957 123.762 122.820 -0.026 0.000 2.366 171 A HA 0.623 4.944 4.320 0.001 0.000 0.250 171 A C 0.210 177.838 177.584 0.073 0.000 1.099 171 A CA 0.217 52.292 52.037 0.064 0.000 0.794 171 A CB 0.222 19.393 19.000 0.284 0.000 1.056 171 A HN 0.532 nan 8.150 nan 0.000 0.499 172 R N -1.435 119.111 120.500 0.075 0.000 2.765 172 R HA 0.632 4.972 4.340 0.001 0.000 0.277 172 R C -0.752 175.573 176.300 0.042 0.000 1.028 172 R CA -0.249 55.873 56.100 0.036 0.000 0.860 172 R CB 0.712 31.004 30.300 -0.014 0.000 1.270 172 R HN 1.266 nan 8.270 nan 0.000 0.484 173 A N 1.132 123.962 122.820 0.017 0.000 2.271 173 A HA 0.775 5.095 4.320 0.001 0.000 0.288 173 A C -0.658 176.934 177.584 0.013 0.000 1.094 173 A CA -0.485 51.564 52.037 0.021 0.000 0.828 173 A CB 0.221 19.201 19.000 -0.033 0.000 1.091 173 A HN 0.661 nan 8.150 nan 0.000 0.493 174 F N -0.564 119.300 119.950 -0.143 0.000 2.613 174 F HA 0.758 5.285 4.527 0.001 0.000 0.314 174 F C -0.215 175.598 175.800 0.022 0.000 1.075 174 F CA -0.951 56.972 58.000 -0.129 0.000 0.945 174 F CB 1.351 40.198 39.000 -0.255 0.000 1.310 174 F HN 0.444 nan 8.300 nan 0.000 0.467 175 S N 1.772 117.572 115.700 0.167 0.000 2.480 175 S HA 0.531 5.002 4.470 0.001 0.000 0.286 175 S C -0.331 174.280 174.600 0.019 0.000 1.180 175 S CA -0.770 57.426 58.200 -0.007 0.000 1.075 175 S CB 0.442 63.681 63.200 0.065 0.000 0.996 175 S HN 0.726 nan 8.310 nan 0.000 0.487 176 L N 4.344 125.503 121.223 -0.107 0.000 2.533 176 L HA 0.327 4.667 4.340 0.001 0.000 0.239 176 L C 0.626 177.503 176.870 0.011 0.000 1.376 176 L CA -0.446 54.379 54.840 -0.025 0.000 1.240 176 L CB -0.500 41.506 42.059 -0.089 0.000 1.487 176 L HN 0.708 nan 8.230 nan 0.000 0.419 177 A N 0.903 123.747 122.820 0.041 0.000 2.736 177 A HA 0.296 4.616 4.320 0.001 0.000 0.335 177 A C 1.061 178.663 177.584 0.029 0.000 1.446 177 A CA -0.485 51.566 52.037 0.023 0.000 1.028 177 A CB 0.086 19.094 19.000 0.012 0.000 1.154 177 A HN 0.501 nan 8.150 nan 0.000 0.507 178 K N 0.890 121.306 120.400 0.027 0.000 2.365 178 K HA -0.057 4.263 4.320 0.001 0.000 0.197 178 K C 1.077 177.686 176.600 0.015 0.000 1.042 178 K CA 0.472 56.775 56.287 0.026 0.000 0.987 178 K CB 0.117 32.633 32.500 0.027 0.000 0.779 178 K HN 0.717 nan 8.250 nan 0.000 0.484 179 N N 1.089 119.795 118.700 0.009 0.000 2.097 179 N HA -0.113 4.627 4.740 0.001 0.000 0.184 179 N C 1.609 177.118 175.510 -0.002 0.000 1.082 179 N CA 1.321 54.372 53.050 0.002 0.000 0.909 179 N CB -0.650 37.836 38.487 -0.001 0.000 1.051 179 N HN 0.075 nan 8.380 nan 0.000 0.449 180 S N 1.152 116.848 115.700 -0.007 0.000 2.154 180 S HA 0.057 4.528 4.470 0.001 0.000 0.201 180 S C 0.467 175.056 174.600 -0.018 0.000 1.305 180 S CA -0.468 57.725 58.200 -0.012 0.000 1.238 180 S CB -0.458 62.734 63.200 -0.013 0.000 0.810 180 S HN 0.210 nan 8.310 nan 0.000 0.411 181 Q N 2.583 122.368 119.800 -0.024 0.000 2.354 181 Q HA 0.303 4.644 4.340 0.001 0.000 0.310 181 Q C -2.281 173.689 176.000 -0.050 0.000 1.104 181 Q CA -0.759 55.023 55.803 -0.035 0.000 0.968 181 Q CB -1.300 27.416 28.738 -0.036 0.000 1.251 181 Q HN 0.463 nan 8.270 nan 0.000 0.411 182 P HA 0.149 nan 4.420 nan 0.000 0.275 182 P C -0.375 176.835 177.300 -0.149 0.000 1.227 182 P CA -0.231 62.816 63.100 -0.089 0.000 0.781 182 P CB 0.705 32.363 31.700 -0.070 0.000 0.906 183 N N 2.347 120.898 118.700 -0.249 0.000 2.509 183 N HA 0.251 4.991 4.740 0.001 0.000 0.287 183 N C -0.118 175.086 175.510 -0.511 0.000 1.121 183 N CA -0.240 52.526 53.050 -0.473 0.000 0.977 183 N CB 1.154 39.139 38.487 -0.836 0.000 1.167 183 N HN 0.264 nan 8.380 nan 0.000 0.476 184 R N 2.325 122.541 120.500 -0.473 0.000 2.477 184 R HA 0.239 4.579 4.340 0.001 0.000 0.285 184 R C -0.767 175.428 176.300 -0.174 0.000 1.415 184 R CA -0.457 55.486 56.100 -0.262 0.000 1.446 184 R CB 0.196 30.431 30.300 -0.108 0.000 1.110 184 R HN 0.487 nan 8.270 nan 0.000 0.590 188 R N 2.650 123.169 120.500 0.031 0.000 2.878 188 R HA 0.313 4.654 4.340 0.001 0.000 0.239 188 R C -0.479 175.813 176.300 -0.013 0.000 1.515 188 R CA -0.064 56.034 56.100 -0.005 0.000 1.210 188 R CB -0.386 29.917 30.300 0.005 0.000 1.209 188 R HN 0.128 nan 8.270 nan 0.000 0.610 189 V N -0.280 119.603 119.914 -0.052 0.000 3.159 189 V HA 0.695 4.816 4.120 0.001 0.000 0.308 189 V C -0.499 175.552 176.094 -0.071 0.000 1.190 189 V CA -1.067 61.202 62.300 -0.051 0.000 1.037 189 V CB 2.088 33.890 31.823 -0.035 0.000 1.060 189 V HN 0.298 nan 8.190 nan 0.000 0.437 190 V N -0.362 119.526 119.914 -0.044 0.000 3.345 190 V HA -0.140 3.981 4.120 0.001 0.000 0.481 190 V C 0.431 176.532 176.094 0.012 0.000 0.682 190 V CA 0.597 62.890 62.300 -0.012 0.000 2.024 190 V CB -1.595 30.225 31.823 -0.004 0.000 2.475 190 V HN 1.432 nan 8.190 nan 0.000 0.501 191 T N 5.616 120.187 114.554 0.028 0.000 2.939 191 T HA 0.135 4.486 4.350 0.001 0.000 0.312 191 T C 1.042 175.798 174.700 0.093 0.000 1.064 191 T CA 0.671 62.787 62.100 0.028 0.000 1.136 191 T CB 0.550 69.448 68.868 0.051 0.000 1.035 191 T HN 0.869 nan 8.240 nan 0.000 0.538 192 L N 3.680 124.908 121.223 0.009 0.000 1.971 192 L HA -0.088 4.252 4.340 0.001 0.000 0.215 192 L C 1.921 178.919 176.870 0.213 0.000 1.072 192 L CA 1.942 56.822 54.840 0.067 0.000 0.758 192 L CB -0.927 41.145 42.059 0.022 0.000 0.889 192 L HN 0.788 nan 8.230 nan 0.000 0.433 193 W N -0.959 120.343 121.300 0.003 0.000 2.436 193 W HA -0.196 4.465 4.660 0.001 0.000 0.261 193 W C 1.627 177.958 176.519 -0.314 0.000 1.222 193 W CA 0.760 57.992 57.345 -0.187 0.000 1.191 193 W CB -1.306 27.954 29.460 -0.332 0.000 1.132 193 W HN 0.363 nan 8.180 nan 0.000 0.596 194 Y N -1.401 119.067 120.300 0.280 0.000 2.641 194 Y HA 0.275 4.826 4.550 0.001 0.000 0.248 194 Y C 1.195 177.283 175.900 0.314 0.000 1.170 194 Y CA -0.808 57.455 58.100 0.271 0.000 1.201 194 Y CB -0.182 38.379 38.460 0.168 0.000 1.232 194 Y HN -0.354 nan 8.280 nan 0.000 0.537 195 R N 3.504 124.186 120.500 0.302 0.000 2.438 195 R HA 0.200 4.541 4.340 0.001 0.000 0.287 195 R C -2.586 173.618 176.300 -0.160 0.000 1.077 195 R CA -1.588 54.564 56.100 0.086 0.000 1.034 195 R CB 0.494 30.796 30.300 0.004 0.000 0.993 195 R HN -0.017 nan 8.270 nan 0.000 0.459 196 P HA 0.178 nan 4.420 nan 0.000 0.277 196 P C -2.483 174.345 177.300 -0.786 0.000 1.271 196 P CA -1.379 60.897 63.100 -1.374 0.000 0.795 196 P CB 0.626 31.762 31.700 -0.939 0.000 1.101 197 P HA -0.179 nan 4.420 nan 0.000 0.213 197 P C 1.758 178.967 177.300 -0.152 0.000 1.170 197 P CA 1.694 64.599 63.100 -0.326 0.000 0.893 197 P CB -0.362 31.225 31.700 -0.188 0.000 0.784 198 E N 0.331 120.482 120.200 -0.081 0.000 2.164 198 E HA -0.237 4.114 4.350 0.001 0.000 0.206 198 E C 1.922 178.427 176.600 -0.159 0.000 1.032 198 E CA 1.580 57.978 56.400 -0.004 0.000 0.832 198 E CB -1.518 28.212 29.700 0.051 0.000 0.742 198 E HN 0.277 nan 8.360 nan 0.000 0.460 199 L N 0.219 121.320 121.223 -0.203 0.000 2.179 199 L HA -0.043 4.297 4.340 0.001 0.000 0.208 199 L C 2.799 179.574 176.870 -0.157 0.000 1.096 199 L CA 0.505 55.225 54.840 -0.201 0.000 0.779 199 L CB -0.243 41.648 42.059 -0.281 0.000 0.922 199 L HN 0.100 nan 8.230 nan 0.000 0.443 200 L N -0.470 120.655 121.223 -0.163 0.000 2.093 200 L HA -0.175 4.166 4.340 0.001 0.000 0.208 200 L C 1.986 178.781 176.870 -0.125 0.000 1.085 200 L CA 0.929 55.700 54.840 -0.115 0.000 0.755 200 L CB -0.243 41.759 42.059 -0.095 0.000 0.904 200 L HN 0.270 nan 8.230 nan 0.000 0.435 201 L N -0.042 121.048 121.223 -0.222 0.000 2.645 201 L HA 0.107 4.448 4.340 0.001 0.000 0.235 201 L C 1.335 178.047 176.870 -0.262 0.000 1.150 201 L CA 0.537 55.186 54.840 -0.319 0.000 0.911 201 L CB -0.659 40.975 42.059 -0.708 0.000 1.077 201 L HN 0.523 nan 8.230 nan 0.000 0.438 202 G N 0.193 108.918 108.800 -0.125 0.000 2.175 202 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 202 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 202 G C 0.216 175.180 174.900 0.108 0.000 0.982 202 G CA 0.092 45.199 45.100 0.011 0.000 0.641 202 G HN 0.416 nan 8.290 nan 0.000 0.527 203 E N 0.550 120.805 120.200 0.091 0.000 2.480 203 E HA 0.395 4.746 4.350 0.001 0.000 0.258 203 E C 1.420 178.205 176.600 0.309 0.000 0.984 203 E CA 0.304 56.872 56.400 0.281 0.000 0.930 203 E CB 0.187 30.047 29.700 0.267 0.000 0.936 203 E HN 0.441 nan 8.360 nan 0.000 0.466 204 R N 2.934 123.620 120.500 0.310 0.000 2.419 204 R HA 0.085 4.425 4.340 0.001 0.000 0.235 204 R C -0.318 176.058 176.300 0.127 0.000 0.899 204 R CA 0.055 56.338 56.100 0.305 0.000 1.048 204 R CB 0.628 31.015 30.300 0.144 0.000 1.182 204 R HN 0.406 nan 8.270 nan 0.000 0.544 205 D N 1.080 121.548 120.400 0.114 0.000 2.590 205 D HA 0.089 4.730 4.640 0.001 0.000 0.280 205 D C -0.786 175.584 176.300 0.116 0.000 1.197 205 D CA -0.470 53.488 54.000 -0.069 0.000 0.967 205 D CB -0.110 40.650 40.800 -0.066 0.000 0.987 205 D HN 0.052 nan 8.370 nan 0.000 0.508 206 Y N -0.617 119.803 120.300 0.201 0.000 2.618 206 Y HA 0.914 5.465 4.550 0.001 0.000 0.326 206 Y C 0.729 176.660 175.900 0.052 0.000 1.168 206 Y CA -1.027 57.141 58.100 0.114 0.000 1.269 206 Y CB 0.918 39.420 38.460 0.071 0.000 1.388 206 Y HN 0.024 nan 8.280 nan 0.000 0.528 207 G N -1.203 107.663 108.800 0.110 0.000 2.871 207 G HA2 0.377 4.337 3.960 0.001 0.000 0.282 207 G HA3 0.377 4.337 3.960 0.001 0.000 0.282 207 G C -2.534 172.129 174.900 -0.394 0.000 1.212 207 G CA -1.367 43.559 45.100 -0.290 0.000 0.812 207 G HN 0.304 nan 8.290 nan 0.000 0.547 208 P HA -0.046 nan 4.420 nan 0.000 0.218 208 P C -1.571 175.565 177.300 -0.272 0.000 1.146 208 P CA 1.441 64.058 63.100 -0.806 0.000 0.820 208 P CB -0.283 30.892 31.700 -0.874 0.000 0.778 209 P HA -0.096 nan 4.420 nan 0.000 0.223 209 P C 1.504 178.826 177.300 0.036 0.000 1.151 209 P CA 0.911 64.004 63.100 -0.011 0.000 0.787 209 P CB -0.687 30.997 31.700 -0.026 0.000 0.788 210 I N -3.289 117.279 120.570 -0.004 0.000 2.614 210 I HA -0.130 4.040 4.170 0.001 0.000 0.258 210 I C 0.954 177.135 176.117 0.106 0.000 1.189 210 I CA 1.768 63.070 61.300 0.005 0.000 1.462 210 I CB -0.473 37.473 38.000 -0.090 0.000 1.092 210 I HN -0.193 nan 8.210 nan 0.000 0.442 211 D N 1.235 121.711 120.400 0.126 0.000 2.271 211 D HA 0.056 4.697 4.640 0.001 0.000 0.206 211 D C 2.167 178.568 176.300 0.168 0.000 0.967 211 D CA 0.906 55.007 54.000 0.169 0.000 0.867 211 D CB 0.082 41.038 40.800 0.260 0.000 0.960 211 D HN 0.374 nan 8.370 nan 0.000 0.509 212 L N 0.294 121.629 121.223 0.185 0.000 2.217 212 L HA -0.030 4.311 4.340 0.001 0.000 0.211 212 L C 2.188 179.160 176.870 0.169 0.000 1.107 212 L CA 0.679 55.613 54.840 0.158 0.000 0.783 212 L CB -0.067 42.083 42.059 0.151 0.000 0.919 212 L HN 0.204 nan 8.230 nan 0.000 0.442 213 W N 0.739 122.046 121.300 0.011 0.000 2.380 213 W HA -0.141 4.519 4.660 0.001 0.000 0.317 213 W C 2.049 178.592 176.519 0.040 0.000 1.196 213 W CA 1.654 59.002 57.345 0.004 0.000 1.307 213 W CB -0.607 28.844 29.460 -0.015 0.000 1.157 213 W HN 0.236 nan 8.180 nan 0.000 0.483 214 G N 0.796 109.783 108.800 0.311 0.000 2.475 214 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 214 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 214 G C 1.663 176.599 174.900 0.059 0.000 1.125 214 G CA 1.786 47.011 45.100 0.209 0.000 0.755 214 G HN 0.421 nan 8.290 nan 0.000 0.565 215 A N 0.540 123.374 122.820 0.024 0.000 2.015 215 A HA 0.241 4.561 4.320 0.001 0.000 0.219 215 A C 2.621 180.173 177.584 -0.053 0.000 1.163 215 A CA 1.851 53.877 52.037 -0.018 0.000 0.646 215 A CB -0.658 18.347 19.000 0.008 0.000 0.806 215 A HN 0.497 nan 8.150 nan 0.000 0.448 216 G N -1.028 107.703 108.800 -0.114 0.000 2.421 216 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 216 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 216 G C 1.479 176.232 174.900 -0.245 0.000 1.143 216 G CA 1.253 46.223 45.100 -0.217 0.000 0.784 216 G HN 0.531 nan 8.290 nan 0.000 0.541 217 C N 0.396 119.560 119.300 -0.227 0.000 2.466 217 C HA 0.174 4.634 4.460 0.001 0.000 0.278 217 C C 2.723 177.702 174.990 -0.019 0.000 1.288 217 C CA 0.049 58.973 59.018 -0.157 0.000 1.722 217 C CB -0.941 26.758 27.740 -0.068 0.000 2.017 217 C HN 0.431 nan 8.230 nan 0.000 0.488 218 I N 0.818 121.423 120.570 0.058 0.000 2.361 218 I HA -0.273 3.898 4.170 0.001 0.000 0.251 218 I C 2.665 178.743 176.117 -0.065 0.000 1.133 218 I CA 1.555 62.869 61.300 0.023 0.000 1.413 218 I CB -0.366 37.614 38.000 -0.033 0.000 1.073 218 I HN 0.415 nan 8.210 nan 0.000 0.424 219 M N 0.478 120.036 119.600 -0.071 0.000 2.132 219 M HA -0.169 4.311 4.480 0.001 0.000 0.263 219 M C 2.394 178.704 176.300 0.017 0.000 1.065 219 M CA 1.985 57.245 55.300 -0.066 0.000 1.122 219 M CB -0.061 32.509 32.600 -0.050 0.000 1.365 219 M HN 0.238 nan 8.290 nan 0.000 0.411 220 A N 0.533 123.348 122.820 -0.008 0.000 1.858 220 A HA -0.195 4.126 4.320 0.001 0.000 0.216 220 A C 1.798 179.384 177.584 0.004 0.000 1.190 220 A CA 1.943 53.992 52.037 0.021 0.000 0.617 220 A CB -0.965 17.963 19.000 -0.121 0.000 0.827 220 A HN 0.681 nan 8.150 nan 0.000 0.443 221 E N -0.533 119.626 120.200 -0.069 0.000 2.273 221 E HA -0.213 4.138 4.350 0.001 0.000 0.198 221 E C 1.772 178.299 176.600 -0.122 0.000 1.002 221 E CA 1.059 57.410 56.400 -0.082 0.000 0.828 221 E CB -0.314 29.363 29.700 -0.039 0.000 0.747 221 E HN 0.464 nan 8.360 nan 0.000 0.491 222 M N -0.829 118.644 119.600 -0.213 0.000 2.213 222 M HA -0.165 4.315 4.480 0.001 0.000 0.263 222 M C 1.634 177.644 176.300 -0.484 0.000 1.062 222 M CA 1.387 56.376 55.300 -0.518 0.000 1.105 222 M CB -0.602 31.490 32.600 -0.846 0.000 1.385 222 M HN 0.365 nan 8.290 nan 0.000 0.417 223 W N -0.314 120.917 121.300 -0.115 0.000 2.728 223 W HA 0.065 4.725 4.660 0.001 0.000 0.270 223 W C 2.327 178.821 176.519 -0.042 0.000 1.150 223 W CA 1.421 58.745 57.345 -0.034 0.000 1.518 223 W CB -1.074 28.378 29.460 -0.013 0.000 1.069 223 W HN 0.301 nan 8.180 nan 0.000 0.590 224 T N -0.913 113.646 114.554 0.007 0.000 3.098 224 T HA -0.063 4.288 4.350 0.001 0.000 0.266 224 T C 1.078 175.719 174.700 -0.099 0.000 1.145 224 T CA 0.538 62.457 62.100 -0.301 0.000 1.092 224 T CB -0.168 68.338 68.868 -0.603 0.000 0.908 224 T HN -0.034 nan 8.240 nan 0.000 0.526 225 R N 0.661 121.147 120.500 -0.024 0.000 3.946 225 R HA -0.151 4.190 4.340 0.001 0.000 0.329 225 R C -0.134 176.159 176.300 -0.012 0.000 1.209 225 R CA 1.158 57.263 56.100 0.008 0.000 0.909 225 R CB -2.998 27.335 30.300 0.057 0.000 1.355 225 R HN 0.936 nan 8.270 nan 0.000 0.539 226 S N -3.698 111.967 115.700 -0.058 0.000 2.680 226 S HA 0.378 4.849 4.470 0.001 0.000 0.284 226 S C -3.199 171.324 174.600 -0.129 0.000 1.055 226 S CA -1.524 56.642 58.200 -0.057 0.000 0.849 226 S CB 2.391 65.558 63.200 -0.055 0.000 1.068 226 S HN -0.177 nan 8.310 nan 0.000 0.453 227 P HA 0.055 nan 4.420 nan 0.000 0.252 227 P C 1.073 178.145 177.300 -0.379 0.000 1.147 227 P CA 0.146 63.081 63.100 -0.274 0.000 0.779 227 P CB -0.202 31.307 31.700 -0.318 0.000 0.733 228 I N -0.120 120.248 120.570 -0.336 0.000 3.176 228 I HA 0.075 4.245 4.170 0.001 0.000 0.275 228 I C 0.410 176.333 176.117 -0.325 0.000 1.298 228 I CA 1.121 62.235 61.300 -0.311 0.000 1.445 228 I CB -0.383 37.456 38.000 -0.268 0.000 1.075 228 I HN 0.200 nan 8.210 nan 0.000 0.482 229 M N 1.929 121.278 119.600 -0.418 0.000 2.151 229 M HA 0.289 4.770 4.480 0.001 0.000 0.229 229 M C -0.923 175.002 176.300 -0.626 0.000 1.029 229 M CA 0.002 55.068 55.300 -0.389 0.000 0.765 229 M CB 1.619 34.093 32.600 -0.209 0.000 1.969 229 M HN 0.118 nan 8.290 nan 0.000 0.352 230 Q N 1.442 120.714 119.800 -0.880 0.000 3.181 230 Q HA 0.287 4.628 4.340 0.001 0.000 0.293 230 Q C 0.905 176.534 176.000 -0.618 0.000 1.406 230 Q CA -0.480 54.438 55.803 -1.476 0.000 1.026 230 Q CB 0.387 28.192 28.738 -1.555 0.000 1.630 230 Q HN 0.727 nan 8.270 nan 0.000 0.553 231 G N 0.836 109.430 108.800 -0.343 0.000 2.630 231 G HA2 -0.094 3.866 3.960 0.001 0.000 0.236 231 G HA3 -0.094 3.866 3.960 0.001 0.000 0.236 231 G C 0.228 175.203 174.900 0.126 0.000 1.248 231 G CA -0.309 44.590 45.100 -0.335 0.000 0.844 231 G HN 0.511 nan 8.290 nan 0.000 0.588 232 N N -1.595 117.244 118.700 0.233 0.000 2.348 232 N HA 0.169 4.909 4.740 0.001 0.000 0.183 232 N C 0.635 176.264 175.510 0.198 0.000 1.094 232 N CA 0.752 53.972 53.050 0.284 0.000 0.885 232 N CB 0.905 39.580 38.487 0.314 0.000 1.065 232 N HN 0.712 nan 8.380 nan 0.000 0.472 233 T N -3.066 111.610 114.554 0.203 0.000 2.864 233 T HA 0.301 4.651 4.350 0.001 0.000 0.299 233 T C 0.311 175.080 174.700 0.115 0.000 1.166 233 T CA -0.764 61.416 62.100 0.134 0.000 1.007 233 T CB 1.884 70.826 68.868 0.123 0.000 1.219 233 T HN -0.117 nan 8.240 nan 0.000 0.506 234 E N 0.149 120.392 120.200 0.072 0.000 2.118 234 E HA -0.235 4.116 4.350 0.001 0.000 0.195 234 E C 1.875 178.510 176.600 0.059 0.000 0.992 234 E CA 1.335 57.765 56.400 0.050 0.000 0.804 234 E CB -0.004 29.710 29.700 0.024 0.000 0.741 234 E HN 0.746 nan 8.360 nan 0.000 0.458 235 Q N 0.060 119.904 119.800 0.072 0.000 2.230 235 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 235 Q C 2.003 178.082 176.000 0.131 0.000 0.963 235 Q CA 0.978 56.825 55.803 0.074 0.000 0.866 235 Q CB -0.003 28.765 28.738 0.051 0.000 0.931 235 Q HN 0.460 nan 8.270 nan 0.000 0.452 236 H N -0.929 118.158 119.070 0.028 0.000 2.436 236 H HA -0.090 4.467 4.556 0.001 0.000 0.294 236 H C 2.005 177.355 175.328 0.036 0.000 1.048 236 H CA 0.928 56.994 56.048 0.030 0.000 1.353 236 H CB 0.568 30.352 29.762 0.037 0.000 1.414 236 H HN 0.198 nan 8.280 nan 0.000 0.536 237 Q N 0.988 120.822 119.800 0.055 0.000 2.016 237 Q HA -0.094 4.247 4.340 0.001 0.000 0.200 237 Q C 2.404 178.423 176.000 0.032 0.000 0.978 237 Q CA 1.394 57.191 55.803 -0.010 0.000 0.833 237 Q CB -0.294 28.466 28.738 0.038 0.000 0.895 237 Q HN 0.486 nan 8.270 nan 0.000 0.427 238 L N 0.126 121.378 121.223 0.048 0.000 2.129 238 L HA -0.234 4.106 4.340 0.001 0.000 0.212 238 L C 2.289 179.202 176.870 0.072 0.000 1.087 238 L CA 1.423 56.293 54.840 0.050 0.000 0.757 238 L CB -0.748 41.335 42.059 0.039 0.000 0.896 238 L HN 0.315 nan 8.230 nan 0.000 0.434 239 A N -0.025 122.849 122.820 0.090 0.000 1.851 239 A HA -0.214 4.106 4.320 0.001 0.000 0.216 239 A C 2.233 179.872 177.584 0.091 0.000 1.195 239 A CA 1.848 53.949 52.037 0.106 0.000 0.622 239 A CB -0.947 18.157 19.000 0.174 0.000 0.831 239 A HN 0.346 nan 8.150 nan 0.000 0.444 240 L N -0.593 120.672 121.223 0.070 0.000 2.129 240 L HA -0.220 4.120 4.340 0.001 0.000 0.212 240 L C 2.430 179.322 176.870 0.037 0.000 1.087 240 L CA 1.317 56.167 54.840 0.015 0.000 0.757 240 L CB -0.494 41.505 42.059 -0.099 0.000 0.896 240 L HN 0.412 nan 8.230 nan 0.000 0.434 241 I N -1.277 119.340 120.570 0.078 0.000 2.353 241 I HA -0.220 3.951 4.170 0.001 0.000 0.248 241 I C 2.431 178.626 176.117 0.131 0.000 1.119 241 I CA 0.969 62.356 61.300 0.145 0.000 1.417 241 I CB -0.153 37.958 38.000 0.185 0.000 1.078 241 I HN 0.160 nan 8.210 nan 0.000 0.421 242 S N 0.218 115.980 115.700 0.103 0.000 2.371 242 S HA -0.165 4.306 4.470 0.001 0.000 0.224 242 S C 1.870 176.514 174.600 0.074 0.000 1.029 242 S CA 0.953 59.210 58.200 0.096 0.000 0.978 242 S CB -0.266 62.986 63.200 0.086 0.000 0.833 242 S HN 0.476 nan 8.310 nan 0.000 0.466 243 Q N 0.111 119.947 119.800 0.060 0.000 2.364 243 Q HA 0.063 4.403 4.340 0.001 0.000 0.207 243 Q C 1.866 177.885 176.000 0.032 0.000 0.970 243 Q CA 0.680 56.508 55.803 0.042 0.000 0.888 243 Q CB -0.114 28.646 28.738 0.036 0.000 0.951 243 Q HN 0.362 nan 8.270 nan 0.000 0.469 244 L N -1.502 119.743 121.223 0.037 0.000 2.349 244 L HA 0.086 4.427 4.340 0.001 0.000 0.200 244 L C 1.588 178.476 176.870 0.031 0.000 1.064 244 L CA 1.234 56.085 54.840 0.018 0.000 0.821 244 L CB -0.006 42.050 42.059 -0.004 0.000 1.027 244 L HN 0.107 nan 8.230 nan 0.000 0.476 245 C N 0.799 120.142 119.300 0.072 0.000 2.590 245 C HA 0.741 5.201 4.460 0.001 0.000 0.272 245 C C 1.187 176.229 174.990 0.087 0.000 1.338 245 C CA -0.003 59.068 59.018 0.089 0.000 1.746 245 C CB -1.366 26.476 27.740 0.170 0.000 2.020 245 C HN 0.767 nan 8.230 nan 0.000 0.531 246 G N 0.125 108.977 108.800 0.086 0.000 2.406 246 G HA2 0.113 4.073 3.960 0.001 0.000 0.680 246 G HA3 0.113 4.073 3.960 0.001 0.000 0.680 246 G C -0.748 174.214 174.900 0.102 0.000 1.338 246 G CA -0.675 44.475 45.100 0.082 0.000 0.941 246 G HN 0.147 nan 8.290 nan 0.000 0.633 247 S N -0.495 115.261 115.700 0.094 0.000 2.576 247 S HA 0.392 4.863 4.470 0.001 0.000 0.276 247 S C 1.131 175.815 174.600 0.139 0.000 1.339 247 S CA -0.266 57.997 58.200 0.105 0.000 1.039 247 S CB 0.656 63.907 63.200 0.084 0.000 0.902 247 S HN 0.560 nan 8.310 nan 0.000 0.516 248 I N 3.773 124.438 120.570 0.158 0.000 2.357 248 I HA 0.094 4.264 4.170 0.001 0.000 0.300 248 I C 0.894 177.098 176.117 0.146 0.000 1.159 248 I CA -0.066 61.346 61.300 0.186 0.000 1.339 248 I CB -0.753 37.349 38.000 0.169 0.000 1.458 248 I HN 0.581 nan 8.210 nan 0.000 0.577 249 T N 2.520 117.150 114.554 0.127 0.000 2.924 249 T HA 0.437 4.787 4.350 0.001 0.000 0.291 249 T C -2.276 172.440 174.700 0.027 0.000 1.045 249 T CA -2.165 59.989 62.100 0.089 0.000 1.015 249 T CB 2.247 71.175 68.868 0.102 0.000 1.103 249 T HN 0.070 nan 8.240 nan 0.000 0.496 250 P HA 0.090 nan 4.420 nan 0.000 0.239 250 P C 0.729 178.048 177.300 0.032 0.000 1.184 250 P CA 0.572 63.644 63.100 -0.048 0.000 0.760 250 P CB 0.093 31.761 31.700 -0.054 0.000 0.884 251 E N -1.117 119.119 120.200 0.061 0.000 2.102 251 E HA -0.024 4.327 4.350 0.001 0.000 0.190 251 E C 1.710 178.366 176.600 0.093 0.000 0.971 251 E CA 0.569 57.009 56.400 0.068 0.000 0.821 251 E CB -0.450 29.287 29.700 0.062 0.000 0.777 251 E HN 0.042 nan 8.360 nan 0.000 0.460 252 V N -0.025 119.966 119.914 0.127 0.000 3.307 252 V HA 0.033 4.153 4.120 0.001 0.000 0.253 252 V C -0.620 175.613 176.094 0.232 0.000 1.149 252 V CA 0.412 62.801 62.300 0.149 0.000 1.112 252 V CB 0.521 32.431 31.823 0.145 0.000 0.777 252 V HN 0.381 nan 8.190 nan 0.000 0.464 253 W N 4.363 125.668 121.300 0.009 0.000 2.291 253 W HA 0.483 5.144 4.660 0.001 0.000 0.288 253 W C -2.896 173.611 176.519 -0.021 0.000 0.976 253 W CA -3.453 53.892 57.345 0.001 0.000 1.744 253 W CB 0.309 29.768 29.460 -0.002 0.000 1.815 253 W HN 0.105 nan 8.180 nan 0.000 0.396 254 P HA -0.160 nan 4.420 nan 0.000 0.257 254 P C 0.504 177.817 177.300 0.022 0.000 1.162 254 P CA 1.328 64.490 63.100 0.102 0.000 0.762 254 P CB 0.467 32.228 31.700 0.101 0.000 0.753 255 N N 0.494 119.132 118.700 -0.103 0.000 2.979 255 N HA -0.162 4.579 4.740 0.001 0.000 0.234 255 N C 0.876 176.156 175.510 -0.382 0.000 0.938 255 N CA 0.696 53.633 53.050 -0.188 0.000 0.961 255 N CB -1.033 37.380 38.487 -0.123 0.000 1.089 255 N HN 0.313 nan 8.380 nan 0.000 0.576 256 V N 0.845 120.412 119.914 -0.579 0.000 2.982 256 V HA -0.213 3.908 4.120 0.001 0.000 0.265 256 V C 1.781 177.347 176.094 -0.879 0.000 1.122 256 V CA 2.280 64.023 62.300 -0.928 0.000 1.143 256 V CB -0.150 30.872 31.823 -1.334 0.000 0.726 256 V HN 0.235 nan 8.190 nan 0.000 0.507 257 D N 0.503 120.521 120.400 -0.637 0.000 2.088 257 D HA -0.219 4.422 4.640 0.001 0.000 0.191 257 D C 1.922 178.134 176.300 -0.146 0.000 0.992 257 D CA 1.882 55.690 54.000 -0.320 0.000 0.831 257 D CB -0.607 40.131 40.800 -0.104 0.000 0.973 257 D HN 0.568 nan 8.370 nan 0.000 0.447 258 N N 0.298 118.865 118.700 -0.221 0.000 2.111 258 N HA -0.208 4.533 4.740 0.001 0.000 0.197 258 N C 0.284 175.698 175.510 -0.159 0.000 1.011 258 N CA 0.749 53.676 53.050 -0.206 0.000 0.880 258 N CB -0.473 37.832 38.487 -0.304 0.000 1.031 258 N HN 0.276 nan 8.380 nan 0.000 0.444 259 Y N 1.919 122.154 120.300 -0.110 0.000 2.895 259 Y HA -0.130 4.420 4.550 0.001 0.000 0.334 259 Y C 1.687 177.602 175.900 0.025 0.000 1.261 259 Y CA 0.258 58.327 58.100 -0.052 0.000 1.560 259 Y CB 0.253 38.650 38.460 -0.106 0.000 1.253 259 Y HN 0.064 nan 8.280 nan 0.000 0.582 260 E N 2.422 122.730 120.200 0.181 0.000 2.013 260 E HA -0.217 4.134 4.350 0.001 0.000 0.202 260 E C 1.653 178.325 176.600 0.119 0.000 1.018 260 E CA 1.813 58.281 56.400 0.114 0.000 0.834 260 E CB -0.276 29.475 29.700 0.086 0.000 0.770 260 E HN 0.760 nan 8.360 nan 0.000 0.459 261 L N 0.541 121.831 121.223 0.112 0.000 2.551 261 L HA -0.174 4.167 4.340 0.001 0.000 0.230 261 L C 2.086 179.013 176.870 0.096 0.000 1.163 261 L CA 0.520 55.403 54.840 0.072 0.000 0.826 261 L CB -0.632 41.450 42.059 0.039 0.000 0.943 261 L HN 0.306 nan 8.230 nan 0.000 0.452 262 Y N 1.357 121.662 120.300 0.008 0.000 2.151 262 Y HA -0.313 4.237 4.550 0.001 0.000 0.284 262 Y C 2.589 178.472 175.900 -0.029 0.000 1.166 262 Y CA 2.054 60.139 58.100 -0.025 0.000 1.163 262 Y CB -0.082 38.373 38.460 -0.008 0.000 0.974 262 Y HN 0.226 nan 8.280 nan 0.000 0.511 263 E N 0.756 120.861 120.200 -0.158 0.000 2.045 263 E HA -0.103 4.247 4.350 0.001 0.000 0.190 263 E C 1.500 178.016 176.600 -0.140 0.000 0.968 263 E CA 0.925 57.177 56.400 -0.246 0.000 0.813 263 E CB -0.168 29.451 29.700 -0.134 0.000 0.780 263 E HN 0.526 nan 8.360 nan 0.000 0.455 264 K N 0.517 120.879 120.400 -0.064 0.000 2.675 264 K HA 0.012 4.333 4.320 0.001 0.000 0.194 264 K C 0.231 176.808 176.600 -0.037 0.000 1.029 264 K CA 0.243 56.506 56.287 -0.040 0.000 0.980 264 K CB -0.163 32.329 32.500 -0.013 0.000 0.803 264 K HN 0.077 nan 8.250 nan 0.000 0.493 265 L N 1.249 122.438 121.223 -0.056 0.000 2.410 265 L HA 0.158 4.498 4.340 0.001 0.000 0.270 265 L C 0.146 176.983 176.870 -0.055 0.000 0.983 265 L CA -0.972 53.845 54.840 -0.039 0.000 0.822 265 L CB 1.941 43.989 42.059 -0.019 0.000 1.285 265 L HN 0.095 nan 8.230 nan 0.000 0.409 266 E N 4.738 124.917 120.200 -0.035 0.000 2.467 266 E HA 0.041 4.392 4.350 0.001 0.000 0.264 266 E C -1.421 175.162 176.600 -0.029 0.000 1.020 266 E CA 0.497 56.877 56.400 -0.034 0.000 0.945 266 E CB 0.945 30.635 29.700 -0.017 0.000 0.942 266 E HN 0.599 nan 8.360 nan 0.000 0.449 267 L N 5.571 126.774 121.223 -0.033 0.000 2.673 267 L HA 0.109 4.450 4.340 0.001 0.000 0.255 267 L C -0.412 176.457 176.870 -0.001 0.000 1.015 267 L CA -0.534 54.299 54.840 -0.012 0.000 0.930 267 L CB 1.389 43.428 42.059 -0.033 0.000 1.185 267 L HN 0.467 nan 8.230 nan 0.000 0.457 268 V N 3.613 123.536 119.914 0.016 0.000 2.752 268 V HA -0.125 3.995 4.120 0.001 0.000 0.306 268 V C 0.966 177.079 176.094 0.031 0.000 1.099 268 V CA 1.271 63.582 62.300 0.019 0.000 1.240 268 V CB 1.264 33.104 31.823 0.027 0.000 0.887 268 V HN 0.863 nan 8.190 nan 0.000 0.499 269 K N 3.866 124.281 120.400 0.024 0.000 2.402 269 K HA 0.356 4.676 4.320 0.001 0.000 0.204 269 K C 1.488 178.110 176.600 0.037 0.000 1.056 269 K CA 0.682 56.990 56.287 0.035 0.000 1.069 269 K CB 0.318 32.830 32.500 0.021 0.000 0.888 269 K HN 0.859 nan 8.250 nan 0.000 0.546 270 G N -0.066 108.752 108.800 0.030 0.000 2.921 270 G HA2 -0.029 3.931 3.960 0.001 0.000 0.213 270 G HA3 -0.029 3.931 3.960 0.001 0.000 0.213 270 G C 0.076 174.995 174.900 0.032 0.000 1.143 270 G CA -0.227 44.890 45.100 0.028 0.000 0.764 270 G HN 0.114 nan 8.290 nan 0.000 0.542 271 Q N 0.939 120.761 119.800 0.038 0.000 2.333 271 Q HA 0.140 4.481 4.340 0.001 0.000 0.299 271 Q C -0.356 175.670 176.000 0.043 0.000 1.067 271 Q CA 0.909 56.736 55.803 0.040 0.000 0.943 271 Q CB 0.769 29.536 28.738 0.048 0.000 1.233 271 Q HN 0.337 nan 8.270 nan 0.000 0.401 272 K N 1.528 121.949 120.400 0.036 0.000 2.267 272 K HA 0.393 4.713 4.320 0.001 0.000 0.246 272 K C -0.234 176.386 176.600 0.034 0.000 0.954 272 K CA -0.928 55.380 56.287 0.035 0.000 0.824 272 K CB 2.048 34.563 32.500 0.025 0.000 1.167 272 K HN 0.356 nan 8.250 nan 0.000 0.431 273 R N 1.852 122.374 120.500 0.036 0.000 2.484 273 R HA -0.040 4.301 4.340 0.001 0.000 0.293 273 R C -0.317 175.990 176.300 0.013 0.000 1.023 273 R CA 0.806 56.924 56.100 0.030 0.000 1.037 273 R CB 0.311 30.630 30.300 0.032 0.000 0.951 273 R HN 0.582 nan 8.270 nan 0.000 0.418 274 K N 2.868 123.271 120.400 0.006 0.000 2.533 274 K HA 0.081 4.402 4.320 0.001 0.000 0.202 274 K C 1.259 177.846 176.600 -0.021 0.000 1.096 274 K CA -0.274 56.009 56.287 -0.007 0.000 1.056 274 K CB 0.957 33.456 32.500 -0.003 0.000 0.890 274 K HN 0.286 nan 8.250 nan 0.000 0.552 275 V N 2.357 122.254 119.914 -0.028 0.000 2.217 275 V HA -0.377 3.743 4.120 0.001 0.000 0.248 275 V C 1.943 177.998 176.094 -0.066 0.000 1.050 275 V CA 1.915 64.182 62.300 -0.055 0.000 1.007 275 V CB -0.290 31.494 31.823 -0.065 0.000 0.639 275 V HN 0.360 nan 8.190 nan 0.000 0.452 276 K N -0.416 119.944 120.400 -0.066 0.000 2.360 276 K HA -0.205 4.116 4.320 0.001 0.000 0.201 276 K C 1.616 178.175 176.600 -0.069 0.000 1.046 276 K CA 1.629 57.867 56.287 -0.081 0.000 0.940 276 K CB -0.305 32.150 32.500 -0.074 0.000 0.748 276 K HN 0.567 nan 8.250 nan 0.000 0.465 277 D N 0.478 120.849 120.400 -0.048 0.000 2.154 277 D HA -0.021 4.620 4.640 0.001 0.000 0.211 277 D C 1.836 178.122 176.300 -0.023 0.000 0.977 277 D CA 0.855 54.832 54.000 -0.038 0.000 0.869 277 D CB -0.082 40.702 40.800 -0.027 0.000 1.022 277 D HN 0.011 nan 8.370 nan 0.000 0.461 278 R N 0.066 120.560 120.500 -0.010 0.000 2.170 278 R HA -0.076 4.265 4.340 0.001 0.000 0.242 278 R C 1.957 178.311 176.300 0.090 0.000 1.145 278 R CA 0.759 56.873 56.100 0.025 0.000 0.984 278 R CB -0.217 30.086 30.300 0.005 0.000 0.869 278 R HN 0.266 nan 8.270 nan 0.000 0.455 279 L N -0.235 121.010 121.223 0.037 0.000 2.513 279 L HA 0.039 4.379 4.340 0.001 0.000 0.222 279 L C 2.302 179.200 176.870 0.047 0.000 1.096 279 L CA 0.153 55.044 54.840 0.084 0.000 0.857 279 L CB -0.170 41.846 42.059 -0.073 0.000 1.026 279 L HN 0.062 nan 8.230 nan 0.000 0.469 280 K N 1.193 121.569 120.400 -0.040 0.000 2.107 280 K HA -0.296 4.025 4.320 0.001 0.000 0.211 280 K C 2.064 178.595 176.600 -0.115 0.000 1.049 280 K CA 1.784 58.013 56.287 -0.097 0.000 0.927 280 K CB -0.066 32.382 32.500 -0.086 0.000 0.714 280 K HN 0.325 nan 8.250 nan 0.000 0.452 281 A N 0.510 123.253 122.820 -0.128 0.000 1.859 281 A HA -0.206 4.115 4.320 0.001 0.000 0.217 281 A C 1.980 179.395 177.584 -0.281 0.000 1.198 281 A CA 1.845 53.719 52.037 -0.272 0.000 0.629 281 A CB -1.019 17.689 19.000 -0.487 0.000 0.830 281 A HN 0.441 nan 8.150 nan 0.000 0.446 282 Y N -0.539 119.700 120.300 -0.101 0.000 2.109 282 Y HA -0.091 4.459 4.550 0.001 0.000 0.285 282 Y C 2.644 178.402 175.900 -0.237 0.000 1.131 282 Y CA 1.248 59.300 58.100 -0.079 0.000 1.121 282 Y CB -1.043 37.410 38.460 -0.012 0.000 0.987 282 Y HN 0.066 nan 8.280 nan 0.000 0.495 283 V N -0.574 119.149 119.914 -0.318 0.000 2.244 283 V HA -0.256 3.865 4.120 0.001 0.000 0.244 283 V C 1.695 177.409 176.094 -0.634 0.000 1.042 283 V CA 2.323 64.020 62.300 -1.004 0.000 1.006 283 V CB -0.587 30.600 31.823 -1.061 0.000 0.641 283 V HN 0.488 nan 8.190 nan 0.000 0.446 284 R N -1.219 119.061 120.500 -0.367 0.000 1.186 284 R HA -0.211 4.129 4.340 0.001 0.000 0.013 284 R C 0.894 177.066 176.300 -0.213 0.000 0.961 284 R CA 1.605 57.569 56.100 -0.226 0.000 1.987 284 R CB -1.762 28.456 30.300 -0.138 0.000 0.120 284 R HN 0.572 nan 8.270 nan 0.000 0.732 285 D N 2.780 123.061 120.400 -0.198 0.000 2.533 285 D HA -0.007 4.633 4.640 0.001 0.000 0.236 285 D C -1.582 174.602 176.300 -0.194 0.000 1.137 285 D CA -0.731 53.194 54.000 -0.125 0.000 0.867 285 D CB 0.994 41.808 40.800 0.022 0.000 1.170 285 D HN 0.052 nan 8.370 nan 0.000 0.474 286 P HA -0.142 nan 4.420 nan 0.000 0.215 286 P C 0.893 178.080 177.300 -0.188 0.000 1.157 286 P CA 1.159 64.094 63.100 -0.275 0.000 0.863 286 P CB -0.011 31.439 31.700 -0.418 0.000 0.787 287 Y N -0.056 120.273 120.300 0.048 0.000 2.224 287 Y HA -0.049 4.501 4.550 0.001 0.000 0.289 287 Y C 2.584 178.441 175.900 -0.070 0.000 1.146 287 Y CA 0.780 58.971 58.100 0.152 0.000 1.182 287 Y CB -1.737 36.901 38.460 0.297 0.000 0.983 287 Y HN -0.091 nan 8.280 nan 0.000 0.524 288 A N -0.380 122.360 122.820 -0.133 0.000 1.969 288 A HA -0.081 4.240 4.320 0.001 0.000 0.218 288 A C 2.252 179.542 177.584 -0.490 0.000 1.169 288 A CA 1.117 52.758 52.037 -0.661 0.000 0.635 288 A CB -0.958 17.634 19.000 -0.680 0.000 0.810 288 A HN 0.460 nan 8.150 nan 0.000 0.445 289 L N -0.822 120.199 121.223 -0.337 0.000 2.072 289 L HA -0.155 4.185 4.340 0.001 0.000 0.205 289 L C 2.320 179.096 176.870 -0.157 0.000 1.079 289 L CA 1.655 56.336 54.840 -0.265 0.000 0.752 289 L CB -0.320 41.607 42.059 -0.220 0.000 0.906 289 L HN 0.400 nan 8.230 nan 0.000 0.436 290 D N -0.349 120.016 120.400 -0.059 0.000 2.097 290 D HA -0.216 4.425 4.640 0.001 0.000 0.195 290 D C 2.037 178.362 176.300 0.042 0.000 0.989 290 D CA 0.996 55.037 54.000 0.068 0.000 0.827 290 D CB 0.084 41.040 40.800 0.261 0.000 0.966 290 D HN 0.042 nan 8.370 nan 0.000 0.456 291 L N 0.636 121.772 121.223 -0.145 0.000 1.994 291 L HA -0.044 4.296 4.340 0.001 0.000 0.208 291 L C 2.166 178.920 176.870 -0.194 0.000 1.071 291 L CA 1.527 56.178 54.840 -0.314 0.000 0.745 291 L CB -0.758 40.906 42.059 -0.659 0.000 0.892 291 L HN 0.198 nan 8.230 nan 0.000 0.431 292 I N -0.396 120.033 120.570 -0.236 0.000 2.315 292 I HA -0.297 3.873 4.170 0.001 0.000 0.251 292 I C 2.106 178.129 176.117 -0.157 0.000 1.125 292 I CA 1.509 62.691 61.300 -0.197 0.000 1.392 292 I CB -0.521 37.352 38.000 -0.213 0.000 1.065 292 I HN 0.373 nan 8.210 nan 0.000 0.424 293 D N 1.266 121.597 120.400 -0.115 0.000 2.103 293 D HA -0.146 4.494 4.640 0.001 0.000 0.199 293 D C 2.098 178.379 176.300 -0.031 0.000 0.978 293 D CA 1.382 55.342 54.000 -0.068 0.000 0.829 293 D CB 0.090 40.867 40.800 -0.037 0.000 0.981 293 D HN 0.172 nan 8.370 nan 0.000 0.464 294 K N -0.512 119.888 120.400 -0.001 0.000 2.365 294 K HA 0.049 4.370 4.320 0.001 0.000 0.199 294 K C 2.020 178.635 176.600 0.024 0.000 1.045 294 K CA 0.299 56.608 56.287 0.037 0.000 0.962 294 K CB 0.232 32.790 32.500 0.096 0.000 0.759 294 K HN 0.204 nan 8.250 nan 0.000 0.469 295 L N 0.280 121.489 121.223 -0.024 0.000 2.162 295 L HA -0.004 4.337 4.340 0.001 0.000 0.205 295 L C 0.894 177.729 176.870 -0.058 0.000 1.086 295 L CA 0.547 55.370 54.840 -0.028 0.000 0.778 295 L CB 0.080 42.094 42.059 -0.076 0.000 0.928 295 L HN 0.082 nan 8.230 nan 0.000 0.446 296 L N 1.150 122.268 121.223 -0.175 0.000 2.536 296 L HA 0.209 4.550 4.340 0.001 0.000 0.242 296 L C -0.773 176.133 176.870 0.059 0.000 1.280 296 L CA -0.340 54.298 54.840 -0.335 0.000 1.221 296 L CB 0.183 41.933 42.059 -0.515 0.000 1.449 296 L HN -0.093 nan 8.230 nan 0.000 0.405 297 V N 1.506 121.560 119.914 0.234 0.000 2.513 297 V HA 0.220 4.340 4.120 0.001 0.000 0.299 297 V C 1.084 177.265 176.094 0.144 0.000 1.035 297 V CA -0.491 61.902 62.300 0.155 0.000 0.889 297 V CB 2.284 34.141 31.823 0.056 0.000 0.988 297 V HN 0.496 nan 8.190 nan 0.000 0.440 298 L N 1.904 123.136 121.223 0.014 0.000 1.994 298 L HA -0.037 4.304 4.340 0.001 0.000 0.208 298 L C 1.172 177.474 176.870 -0.946 0.000 1.071 298 L CA 1.276 55.960 54.840 -0.260 0.000 0.745 298 L CB -0.166 41.913 42.059 0.033 0.000 0.892 298 L HN 0.701 nan 8.230 nan 0.000 0.431 299 D N 0.926 120.795 120.400 -0.884 0.000 2.344 299 D HA 0.047 4.687 4.640 0.001 0.000 0.253 299 D C -1.430 174.502 176.300 -0.613 0.000 1.255 299 D CA -2.227 51.010 54.000 -1.271 0.000 0.894 299 D CB 0.973 41.368 40.800 -0.676 0.000 1.067 299 D HN -0.088 nan 8.370 nan 0.000 0.492 300 P HA -0.297 nan 4.420 nan 0.000 0.217 300 P C 1.059 178.284 177.300 -0.125 0.000 1.158 300 P CA 1.693 64.651 63.100 -0.238 0.000 0.887 300 P CB 0.011 31.620 31.700 -0.151 0.000 0.792 301 A N -0.618 122.142 122.820 -0.101 0.000 2.186 301 A HA -0.200 4.121 4.320 0.001 0.000 0.219 301 A C 2.088 179.657 177.584 -0.025 0.000 1.159 301 A CA 1.510 53.529 52.037 -0.030 0.000 0.680 301 A CB -1.000 18.005 19.000 0.008 0.000 0.787 301 A HN 0.355 nan 8.150 nan 0.000 0.467 302 Q N -1.680 118.084 119.800 -0.060 0.000 2.280 302 Q HA 0.148 4.488 4.340 0.001 0.000 0.228 302 Q C 0.780 176.777 176.000 -0.005 0.000 0.857 302 Q CA -0.381 55.408 55.803 -0.023 0.000 0.939 302 Q CB 0.523 29.244 28.738 -0.028 0.000 1.114 302 Q HN 0.566 nan 8.270 nan 0.000 0.514 303 R N 1.707 122.195 120.500 -0.019 0.000 2.491 303 R HA 0.171 4.512 4.340 0.001 0.000 0.283 303 R C -0.052 176.280 176.300 0.053 0.000 1.072 303 R CA -0.080 56.036 56.100 0.027 0.000 1.048 303 R CB 0.386 30.707 30.300 0.035 0.000 0.983 303 R HN 0.116 nan 8.270 nan 0.000 0.450 304 I N 3.030 123.645 120.570 0.075 0.000 3.161 304 I HA -0.128 4.042 4.170 0.001 0.000 0.284 304 I C 0.043 176.226 176.117 0.110 0.000 1.252 304 I CA 0.612 61.972 61.300 0.099 0.000 1.374 304 I CB 0.495 38.567 38.000 0.121 0.000 1.359 304 I HN 0.821 nan 8.210 nan 0.000 0.606 305 D N 2.256 122.735 120.400 0.131 0.000 2.497 305 D HA 0.217 4.857 4.640 0.001 0.000 0.243 305 D C 0.494 176.905 176.300 0.186 0.000 1.039 305 D CA -0.346 53.747 54.000 0.155 0.000 1.052 305 D CB 1.178 42.068 40.800 0.150 0.000 1.344 305 D HN 0.476 nan 8.370 nan 0.000 0.553 306 S N -0.203 115.631 115.700 0.223 0.000 2.387 306 S HA -0.253 4.217 4.470 0.001 0.000 0.230 306 S C 1.317 176.047 174.600 0.218 0.000 1.035 306 S CA 1.529 59.866 58.200 0.227 0.000 1.014 306 S CB -0.463 62.908 63.200 0.284 0.000 0.836 306 S HN 0.651 nan 8.310 nan 0.000 0.466 307 D N 1.796 122.363 120.400 0.278 0.000 2.084 307 D HA -0.117 4.524 4.640 0.001 0.000 0.194 307 D C 1.626 178.007 176.300 0.136 0.000 0.990 307 D CA 1.457 55.568 54.000 0.185 0.000 0.826 307 D CB -0.382 40.568 40.800 0.251 0.000 0.971 307 D HN 0.295 nan 8.370 nan 0.000 0.453 308 D N -0.120 120.379 120.400 0.164 0.000 2.123 308 D HA -0.062 4.579 4.640 0.001 0.000 0.200 308 D C 2.014 178.462 176.300 0.247 0.000 0.976 308 D CA 1.181 55.286 54.000 0.176 0.000 0.831 308 D CB -0.338 40.558 40.800 0.159 0.000 0.974 308 D HN 0.258 nan 8.370 nan 0.000 0.469 309 A N 1.466 124.430 122.820 0.241 0.000 1.903 309 A HA -0.193 4.128 4.320 0.001 0.000 0.219 309 A C 2.400 180.225 177.584 0.401 0.000 1.191 309 A CA 1.186 53.406 52.037 0.306 0.000 0.638 309 A CB -0.992 18.149 19.000 0.235 0.000 0.823 309 A HN 0.213 nan 8.150 nan 0.000 0.451 310 L N -0.528 120.806 121.223 0.185 0.000 2.191 310 L HA -0.150 4.190 4.340 0.001 0.000 0.212 310 L C 1.706 178.781 176.870 0.341 0.000 1.103 310 L CA 1.030 55.864 54.840 -0.010 0.000 0.769 310 L CB -0.401 41.593 42.059 -0.109 0.000 0.908 310 L HN 0.437 nan 8.230 nan 0.000 0.438 311 N N -1.950 116.976 118.700 0.376 0.000 2.280 311 N HA -0.053 4.688 4.740 0.001 0.000 0.192 311 N C 0.481 176.271 175.510 0.467 0.000 1.109 311 N CA 0.064 53.345 53.050 0.386 0.000 0.855 311 N CB 0.114 38.672 38.487 0.120 0.000 0.974 311 N HN 0.289 nan 8.380 nan 0.000 0.482 312 H N 2.154 121.488 119.070 0.440 0.000 2.815 312 H HA -0.001 4.555 4.556 0.001 0.000 0.350 312 H C 0.505 176.047 175.328 0.356 0.000 1.080 312 H CA 0.526 56.778 56.048 0.340 0.000 1.433 312 H CB 0.994 30.950 29.762 0.322 0.000 1.432 312 H HN 0.028 nan 8.280 nan 0.000 0.592 313 D N 4.220 124.741 120.400 0.201 0.000 2.239 313 D HA -0.233 4.408 4.640 0.001 0.000 0.202 313 D C 1.812 178.105 176.300 -0.012 0.000 0.993 313 D CA 0.911 54.908 54.000 -0.004 0.000 0.874 313 D CB -0.285 40.179 40.800 -0.559 0.000 0.922 313 D HN 0.561 nan 8.370 nan 0.000 0.464 314 F N 0.717 120.740 119.950 0.123 0.000 2.147 314 F HA -0.246 4.282 4.527 0.001 0.000 0.301 314 F C 1.731 177.294 175.800 -0.396 0.000 1.084 314 F CA 1.313 59.197 58.000 -0.193 0.000 1.268 314 F CB -0.566 38.143 39.000 -0.486 0.000 1.009 314 F HN -0.104 nan 8.300 nan 0.000 0.486 315 F N -2.511 117.281 119.950 -0.264 0.000 2.743 315 F HA 0.050 4.578 4.527 0.001 0.000 0.297 315 F C 0.280 175.487 175.800 -0.988 0.000 1.131 315 F CA 0.071 57.619 58.000 -0.754 0.000 1.426 315 F CB -0.344 38.208 39.000 -0.747 0.000 1.116 315 F HN -0.149 nan 8.300 nan 0.000 0.583 316 W N 1.049 122.344 121.300 -0.007 0.000 1.689 316 W HA 0.463 5.123 4.660 0.001 0.000 0.294 316 W C -0.077 176.376 176.519 -0.111 0.000 0.824 316 W CA -0.521 56.800 57.345 -0.040 0.000 2.398 316 W CB 0.433 29.887 29.460 -0.011 0.000 2.375 316 W HN -0.210 nan 8.180 nan 0.000 0.478 317 S N -1.412 114.268 115.700 -0.032 0.000 2.567 317 S HA 0.376 4.847 4.470 0.001 0.000 0.270 317 S C -1.169 173.429 174.600 -0.003 0.000 1.152 317 S CA -1.062 57.126 58.200 -0.019 0.000 0.835 317 S CB 1.929 65.052 63.200 -0.129 0.000 1.115 317 S HN -0.046 nan 8.310 nan 0.000 0.459 318 D N 3.130 123.563 120.400 0.055 0.000 2.350 318 D HA 0.412 5.053 4.640 0.001 0.000 0.249 318 D C -1.964 174.375 176.300 0.065 0.000 1.119 318 D CA -0.510 53.516 54.000 0.043 0.000 0.886 318 D CB 0.769 41.602 40.800 0.054 0.000 1.195 318 D HN 0.485 nan 8.370 nan 0.000 0.437 319 P HA 0.159 nan 4.420 nan 0.000 0.279 319 P C -0.145 177.112 177.300 -0.072 0.000 1.239 319 P CA -0.613 62.483 63.100 -0.006 0.000 0.789 319 P CB 0.956 32.661 31.700 0.008 0.000 0.933 320 M N 3.201 122.757 119.600 -0.073 0.000 2.240 320 M HA 0.259 4.740 4.480 0.001 0.000 0.333 320 M C -1.995 174.217 176.300 -0.145 0.000 1.110 320 M CA -2.211 53.010 55.300 -0.132 0.000 1.173 320 M CB -0.830 31.718 32.600 -0.087 0.000 1.458 320 M HN 0.183 nan 8.290 nan 0.000 0.458 321 P HA -0.000 nan 4.420 nan 0.000 0.264 321 P C -0.659 176.583 177.300 -0.095 0.000 1.179 321 P CA 0.190 63.195 63.100 -0.159 0.000 0.763 321 P CB 0.423 32.013 31.700 -0.183 0.000 0.806 322 S N 0.705 116.368 115.700 -0.060 0.000 2.671 322 S HA 0.623 5.093 4.470 0.001 0.000 0.299 322 S C -0.715 173.873 174.600 -0.021 0.000 1.116 322 S CA -0.909 57.271 58.200 -0.034 0.000 0.912 322 S CB 1.120 64.309 63.200 -0.019 0.000 1.130 322 S HN 0.405 nan 8.310 nan 0.000 0.501 323 D N 0.208 120.600 120.400 -0.013 0.000 2.371 323 D HA 0.159 4.800 4.640 0.001 0.000 0.242 323 D C 0.575 176.879 176.300 0.007 0.000 1.218 323 D CA -0.712 53.285 54.000 -0.005 0.000 0.945 323 D CB 0.073 40.871 40.800 -0.004 0.000 1.137 323 D HN 0.518 nan 8.370 nan 0.000 0.464 324 L N 0.114 121.345 121.223 0.014 0.000 2.737 324 L HA 0.080 4.420 4.340 0.001 0.000 0.236 324 L C 1.757 178.630 176.870 0.004 0.000 1.219 324 L CA -0.325 54.528 54.840 0.021 0.000 1.021 324 L CB -0.315 41.765 42.059 0.035 0.000 1.291 324 L HN 0.209 nan 8.230 nan 0.000 0.470 325 K N 1.096 121.497 120.400 0.003 0.000 1.985 325 K HA -0.066 4.254 4.320 0.001 0.000 0.210 325 K C 2.047 178.639 176.600 -0.013 0.000 1.047 325 K CA 1.405 57.692 56.287 0.000 0.000 0.932 325 K CB -0.618 31.883 32.500 0.002 0.000 0.716 325 K HN 0.379 nan 8.250 nan 0.000 0.439 326 G N 2.241 111.031 108.800 -0.016 0.000 2.587 326 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 326 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 326 G C 1.450 176.314 174.900 -0.061 0.000 1.240 326 G CA 1.284 46.366 45.100 -0.029 0.000 0.794 326 G HN 0.236 nan 8.290 nan 0.000 0.580 327 M N 0.388 119.939 119.600 -0.082 0.000 2.252 327 M HA -0.059 4.421 4.480 0.001 0.000 0.257 327 M C 2.273 178.456 176.300 -0.195 0.000 1.077 327 M CA 1.469 56.655 55.300 -0.190 0.000 1.066 327 M CB -0.563 31.919 32.600 -0.196 0.000 1.380 327 M HN 0.278 nan 8.290 nan 0.000 0.412 328 L N -0.362 120.796 121.223 -0.108 0.000 2.509 328 L HA -0.054 4.286 4.340 0.001 0.000 0.222 328 L C 2.287 179.153 176.870 -0.008 0.000 1.123 328 L CA 0.916 55.706 54.840 -0.084 0.000 0.856 328 L CB -0.420 41.620 42.059 -0.032 0.000 0.985 328 L HN 0.427 nan 8.230 nan 0.000 0.456 329 S N -1.882 113.802 115.700 -0.027 0.000 2.501 329 S HA -0.101 4.370 4.470 0.001 0.000 0.220 329 S C 1.900 176.466 174.600 -0.057 0.000 0.997 329 S CA 0.741 58.928 58.200 -0.023 0.000 0.919 329 S CB -0.435 62.747 63.200 -0.029 0.000 0.778 329 S HN 0.484 nan 8.310 nan 0.000 0.523 330 T N -1.335 113.177 114.554 -0.070 0.000 3.085 330 T HA 0.020 4.370 4.350 0.001 0.000 0.263 330 T C 0.580 175.239 174.700 -0.068 0.000 1.127 330 T CA 0.431 62.478 62.100 -0.088 0.000 1.103 330 T CB -0.807 68.001 68.868 -0.101 0.000 0.921 330 T HN 0.629 nan 8.240 nan 0.000 0.510 331 H N 1.323 120.325 119.070 -0.115 0.000 2.911 331 H HA 0.550 5.107 4.556 0.001 0.000 0.273 331 H C -0.266 174.992 175.328 -0.118 0.000 1.157 331 H CA -0.861 55.168 56.048 -0.033 0.000 1.402 331 H CB -0.383 29.354 29.762 -0.042 0.000 1.463 331 H HN 0.251 nan 8.280 nan 0.000 0.475 332 L N 3.307 124.075 121.223 -0.757 0.000 2.431 332 L HA 0.197 4.538 4.340 0.001 0.000 0.260 332 L C 1.689 178.268 176.870 -0.486 0.000 1.098 332 L CA -0.185 54.177 54.840 -0.797 0.000 0.800 332 L CB 1.326 42.641 42.059 -1.241 0.000 1.210 332 L HN 0.754 nan 8.230 nan 0.000 0.465 333 T N -3.359 111.047 114.554 -0.246 0.000 2.995 333 T HA -0.001 4.349 4.350 0.001 0.000 0.269 333 T C 0.726 175.460 174.700 0.056 0.000 1.091 333 T CA 0.708 62.773 62.100 -0.057 0.000 1.128 333 T CB 0.152 69.007 68.868 -0.022 0.000 0.891 333 T HN 0.514 nan 8.240 nan 0.000 0.492 334 S N -1.483 114.283 115.700 0.110 0.000 2.654 334 S HA 0.395 4.866 4.470 0.001 0.000 0.267 334 S C 0.493 175.304 174.600 0.352 0.000 1.151 334 S CA -0.023 58.322 58.200 0.241 0.000 0.873 334 S CB 0.438 63.748 63.200 0.185 0.000 1.181 334 S HN 0.254 nan 8.310 nan 0.000 0.489 335 M N 1.737 121.475 119.600 0.230 0.000 2.539 335 M HA -0.068 4.412 4.480 0.001 0.000 0.265 335 M C 1.344 177.661 176.300 0.029 0.000 1.064 335 M CA 2.802 58.139 55.300 0.062 0.000 1.077 335 M CB -1.139 31.376 32.600 -0.141 0.000 1.246 335 M HN 0.653 nan 8.290 nan 0.000 0.470 336 F N 0.140 120.130 119.950 0.067 0.000 2.192 336 F HA -0.187 4.341 4.527 0.001 0.000 0.301 336 F C 2.209 178.020 175.800 0.020 0.000 1.079 336 F CA 1.779 59.802 58.000 0.038 0.000 1.303 336 F CB -0.747 38.264 39.000 0.018 0.000 1.024 336 F HN 0.320 nan 8.300 nan 0.000 0.494 337 E N -0.962 119.336 120.200 0.164 0.000 2.072 337 E HA -0.172 4.178 4.350 0.001 0.000 0.191 337 E C 1.934 178.500 176.600 -0.056 0.000 0.985 337 E CA 1.207 57.605 56.400 -0.002 0.000 0.801 337 E CB -0.480 29.143 29.700 -0.129 0.000 0.750 337 E HN 0.470 nan 8.360 nan 0.000 0.452 338 Y N -0.120 120.172 120.300 -0.013 0.000 2.242 338 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 338 Y C 1.773 177.646 175.900 -0.044 0.000 1.137 338 Y CA 0.816 58.891 58.100 -0.041 0.000 1.181 338 Y CB 0.203 38.627 38.460 -0.060 0.000 0.989 338 Y HN 0.004 nan 8.280 nan 0.000 0.527 339 L N -1.677 119.607 121.223 0.101 0.000 2.556 339 L HA 0.278 4.619 4.340 0.001 0.000 0.226 339 L C 1.261 178.143 176.870 0.019 0.000 1.089 339 L CA -0.228 54.625 54.840 0.021 0.000 0.864 339 L CB -0.208 41.809 42.059 -0.071 0.000 1.067 339 L HN 0.001 nan 8.230 nan 0.000 0.477 340 A N 0.000 122.849 122.820 0.048 0.000 2.254 340 A HA 0.000 4.321 4.320 0.001 0.000 0.244 340 A CA 0.000 52.072 52.037 0.058 0.000 0.836 340 A CB 0.000 19.063 19.000 0.106 0.000 0.831 340 A HN 0.000 nan 8.150 nan 0.000 0.486