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 2zki_1_C DATA FIRST_RESID 3 DATA SEQUENCE cKPNILVLFY GYGSIVELAK EIGKGAEEAG AEVKIRRVRE TLPPEFQSRI DATA SEQUENCE PFDKVKDIPE VTLDDMRWAD GFAIGSPTRY GNMAGGLKTF LDTTAILWKD DATA SEQUENCE NVLYGKPVTF FTEASTVHGG HETTILTMST YAYHFGMIIV PIGYGIPELF DATA SEQUENCE QTTTGGGPYG ATHLGSKEEL DEMERKIARF QGKRITEVAK AIKcC 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.064 174.090 -0.043 0.000 1.270 3 c CA 0.000 56.308 56.329 -0.035 0.000 1.963 3 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 4 K N 1.337 121.705 120.400 -0.054 0.000 2.371 4 K HA 0.895 5.215 4.320 0.001 0.000 0.251 4 K C -3.019 173.518 176.600 -0.105 0.000 0.934 4 K CA -1.166 55.083 56.287 -0.065 0.000 0.798 4 K CB 2.332 34.805 32.500 -0.045 0.000 1.204 4 K HN 0.565 nan 8.250 nan 0.000 0.427 5 P HA 0.126 nan 4.420 nan 0.000 0.277 5 P C -1.095 176.046 177.300 -0.265 0.000 1.240 5 P CA -0.595 62.390 63.100 -0.191 0.000 0.798 5 P CB 0.519 32.121 31.700 -0.163 0.000 0.979 6 N N 2.063 120.485 118.700 -0.463 0.000 2.444 6 N HA 0.258 4.999 4.740 0.001 0.000 0.271 6 N C -0.290 174.870 175.510 -0.582 0.000 1.069 6 N CA -0.053 52.526 53.050 -0.785 0.000 0.965 6 N CB 0.243 37.685 38.487 -1.740 0.000 1.092 6 N HN 0.290 nan 8.380 nan 0.000 0.476 7 I N 2.839 123.251 120.570 -0.264 0.000 2.410 7 I HA 0.241 4.411 4.170 0.001 0.000 0.286 7 I C -0.344 175.835 176.117 0.103 0.000 1.009 7 I CA -0.787 60.437 61.300 -0.126 0.000 1.111 7 I CB 1.298 39.251 38.000 -0.078 0.000 1.262 7 I HN 0.260 nan 8.210 nan 0.000 0.443 8 L N 8.371 129.602 121.223 0.014 0.000 2.257 8 L HA 0.419 4.760 4.340 0.001 0.000 0.290 8 L C -0.373 176.587 176.870 0.150 0.000 1.044 8 L CA -0.215 54.717 54.840 0.152 0.000 0.810 8 L CB 1.301 43.443 42.059 0.137 0.000 1.193 8 L HN 0.298 nan 8.230 nan 0.000 0.425 9 V N 6.795 126.807 119.914 0.164 0.000 2.304 9 V HA 0.281 4.402 4.120 0.001 0.000 0.262 9 V C -0.101 176.179 176.094 0.310 0.000 1.061 9 V CA -0.456 61.976 62.300 0.220 0.000 0.872 9 V CB 0.790 32.694 31.823 0.136 0.000 1.077 9 V HN 0.608 nan 8.190 nan 0.000 0.480 10 L N 7.593 129.016 121.223 0.333 0.000 2.307 10 L HA 0.867 5.208 4.340 0.001 0.000 0.284 10 L C -0.733 176.311 176.870 0.289 0.000 1.023 10 L CA -0.100 54.870 54.840 0.218 0.000 0.810 10 L CB 1.215 43.367 42.059 0.154 0.000 1.231 10 L HN 0.565 nan 8.230 nan 0.000 0.423 11 F N 3.479 123.429 119.950 -0.001 0.000 2.641 11 F HA 0.492 5.020 4.527 0.001 0.000 0.308 11 F C -1.823 173.925 175.800 -0.086 0.000 1.105 11 F CA -1.252 56.720 58.000 -0.046 0.000 0.964 11 F CB 0.711 39.729 39.000 0.030 0.000 1.294 11 F HN 0.543 nan 8.300 nan 0.000 0.442 12 Y N 1.983 122.210 120.300 -0.122 0.000 2.352 12 Y HA 0.781 5.331 4.550 0.001 0.000 0.326 12 Y C 0.194 176.057 175.900 -0.061 0.000 1.166 12 Y CA 0.457 58.427 58.100 -0.215 0.000 1.182 12 Y CB 1.510 39.876 38.460 -0.157 0.000 1.216 12 Y HN 1.301 nan 8.280 nan 0.000 0.474 13 G N 3.067 111.316 108.800 -0.919 0.000 2.347 13 G HA2 -0.069 3.892 3.960 0.001 0.000 0.477 13 G HA3 -0.069 3.892 3.960 0.001 0.000 0.477 13 G C -1.522 172.860 174.900 -0.864 0.000 1.349 13 G CA -0.288 44.426 45.100 -0.643 0.000 1.000 13 G HN 0.598 nan 8.290 nan 0.000 0.605 14 Y N -0.570 119.670 120.300 -0.100 0.000 2.491 14 Y HA 0.428 4.978 4.550 0.001 0.000 0.276 14 Y C 2.000 177.859 175.900 -0.069 0.000 1.041 14 Y CA 0.576 58.614 58.100 -0.104 0.000 1.191 14 Y CB 0.300 38.629 38.460 -0.219 0.000 1.365 14 Y HN 0.923 nan 8.280 nan 0.000 0.566 15 G N 0.469 109.309 108.800 0.067 0.000 3.229 15 G HA2 0.097 4.058 3.960 0.001 0.000 0.165 15 G HA3 0.097 4.058 3.960 0.001 0.000 0.165 15 G C 1.360 176.228 174.900 -0.053 0.000 1.753 15 G CA 0.422 45.531 45.100 0.015 0.000 1.054 15 G HN 0.194 nan 8.290 nan 0.000 0.544 16 S N -0.608 115.038 115.700 -0.091 0.000 2.561 16 S HA -0.013 4.458 4.470 0.001 0.000 0.225 16 S C 2.163 176.674 174.600 -0.148 0.000 0.977 16 S CA 0.694 58.772 58.200 -0.204 0.000 0.926 16 S CB -0.050 62.868 63.200 -0.470 0.000 0.769 16 S HN 0.287 nan 8.310 nan 0.000 0.533 17 I N 1.779 122.300 120.570 -0.081 0.000 2.614 17 I HA -0.052 4.118 4.170 0.001 0.000 0.258 17 I C 2.006 177.948 176.117 -0.291 0.000 1.189 17 I CA 0.654 61.917 61.300 -0.061 0.000 1.462 17 I CB -0.153 37.848 38.000 0.001 0.000 1.092 17 I HN 0.169 nan 8.210 nan 0.000 0.442 18 V N 0.115 119.819 119.914 -0.350 0.000 2.323 18 V HA -0.224 3.897 4.120 0.001 0.000 0.244 18 V C 2.360 178.237 176.094 -0.361 0.000 1.041 18 V CA 1.806 63.794 62.300 -0.520 0.000 1.025 18 V CB -0.776 30.916 31.823 -0.219 0.000 0.656 18 V HN 0.344 nan 8.190 nan 0.000 0.451 19 E N 0.299 120.363 120.200 -0.227 0.000 2.110 19 E HA -0.137 4.214 4.350 0.001 0.000 0.193 19 E C 2.108 178.600 176.600 -0.179 0.000 0.988 19 E CA 0.969 57.264 56.400 -0.176 0.000 0.804 19 E CB -0.318 29.291 29.700 -0.151 0.000 0.745 19 E HN 0.475 nan 8.360 nan 0.000 0.458 20 L N -0.035 121.084 121.223 -0.172 0.000 2.056 20 L HA -0.167 4.173 4.340 0.001 0.000 0.207 20 L C 2.353 179.023 176.870 -0.333 0.000 1.078 20 L CA 1.083 55.822 54.840 -0.169 0.000 0.749 20 L CB -0.418 41.641 42.059 0.000 0.000 0.901 20 L HN 0.180 nan 8.230 nan 0.000 0.433 21 A N -0.009 122.606 122.820 -0.341 0.000 1.902 21 A HA -0.229 4.092 4.320 0.001 0.000 0.217 21 A C 2.312 179.735 177.584 -0.269 0.000 1.181 21 A CA 1.727 53.537 52.037 -0.377 0.000 0.623 21 A CB -0.328 18.308 19.000 -0.606 0.000 0.818 21 A HN 0.313 nan 8.150 nan 0.000 0.443 22 K N -0.600 119.662 120.400 -0.230 0.000 2.057 22 K HA -0.090 4.231 4.320 0.001 0.000 0.206 22 K C 1.922 178.445 176.600 -0.128 0.000 1.050 22 K CA 1.216 57.419 56.287 -0.141 0.000 0.935 22 K CB -0.090 32.342 32.500 -0.115 0.000 0.715 22 K HN 0.387 nan 8.250 nan 0.000 0.439 23 E N 0.825 120.936 120.200 -0.148 0.000 2.150 23 E HA -0.123 4.228 4.350 0.001 0.000 0.193 23 E C 2.015 178.532 176.600 -0.137 0.000 0.985 23 E CA 0.866 57.194 56.400 -0.120 0.000 0.814 23 E CB -0.049 29.588 29.700 -0.105 0.000 0.752 23 E HN 0.347 nan 8.360 nan 0.000 0.466 24 I N 0.543 120.983 120.570 -0.217 0.000 2.202 24 I HA -0.161 4.010 4.170 0.001 0.000 0.242 24 I C 2.496 178.523 176.117 -0.149 0.000 1.091 24 I CA 1.232 62.393 61.300 -0.232 0.000 1.368 24 I CB -0.450 37.301 38.000 -0.415 0.000 1.058 24 I HN 0.099 nan 8.210 nan 0.000 0.410 25 G N 0.699 109.424 108.800 -0.125 0.000 2.422 25 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 25 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 25 G C 1.660 176.529 174.900 -0.051 0.000 1.146 25 G CA 1.017 46.077 45.100 -0.066 0.000 0.769 25 G HN 0.226 nan 8.290 nan 0.000 0.547 26 K N 0.528 120.893 120.400 -0.058 0.000 2.057 26 K HA 0.035 4.356 4.320 0.001 0.000 0.207 26 K C 2.526 179.105 176.600 -0.036 0.000 1.049 26 K CA 1.649 57.912 56.287 -0.041 0.000 0.931 26 K CB -0.774 31.701 32.500 -0.042 0.000 0.714 26 K HN 0.176 nan 8.250 nan 0.000 0.440 27 G N -0.424 108.347 108.800 -0.047 0.000 2.421 27 G HA2 -0.158 3.803 3.960 0.001 0.000 0.217 27 G HA3 -0.158 3.803 3.960 0.001 0.000 0.217 27 G C 1.554 176.425 174.900 -0.047 0.000 1.143 27 G CA 0.719 45.796 45.100 -0.038 0.000 0.784 27 G HN 0.420 nan 8.290 nan 0.000 0.541 28 A N 1.741 124.525 122.820 -0.060 0.000 1.898 28 A HA -0.017 4.303 4.320 0.001 0.000 0.216 28 A C 2.225 179.785 177.584 -0.040 0.000 1.181 28 A CA 1.863 53.864 52.037 -0.061 0.000 0.620 28 A CB -0.411 18.552 19.000 -0.062 0.000 0.819 28 A HN 0.575 nan 8.150 nan 0.000 0.442 29 E N -0.773 119.412 120.200 -0.026 0.000 2.208 29 E HA -0.155 4.195 4.350 0.001 0.000 0.193 29 E C 1.329 177.921 176.600 -0.014 0.000 0.988 29 E CA 0.939 57.331 56.400 -0.014 0.000 0.828 29 E CB -0.265 29.433 29.700 -0.003 0.000 0.763 29 E HN 0.461 nan 8.360 nan 0.000 0.478 30 E N 1.177 121.368 120.200 -0.015 0.000 2.150 30 E HA -0.081 4.270 4.350 0.001 0.000 0.193 30 E C 1.975 178.569 176.600 -0.010 0.000 0.985 30 E CA 1.192 57.587 56.400 -0.009 0.000 0.814 30 E CB -0.102 29.596 29.700 -0.004 0.000 0.752 30 E HN 0.442 nan 8.360 nan 0.000 0.466 31 A N 0.029 122.837 122.820 -0.020 0.000 2.167 31 A HA 0.233 4.554 4.320 0.001 0.000 0.214 31 A C 1.329 178.897 177.584 -0.027 0.000 1.151 31 A CA 1.064 53.086 52.037 -0.025 0.000 0.735 31 A CB -0.081 18.893 19.000 -0.043 0.000 0.802 31 A HN 0.230 nan 8.150 nan 0.000 0.467 32 G N -1.849 106.937 108.800 -0.024 0.000 2.683 32 G HA2 0.352 4.313 3.960 0.001 0.000 0.234 32 G HA3 0.352 4.313 3.960 0.001 0.000 0.234 32 G C -0.136 174.746 174.900 -0.031 0.000 1.135 32 G CA 0.034 45.121 45.100 -0.022 0.000 0.975 32 G HN 1.530 nan 8.290 nan 0.000 0.511 33 A N -0.479 122.325 122.820 -0.027 0.000 2.423 33 A HA 0.902 5.223 4.320 0.001 0.000 0.304 33 A C -0.191 177.395 177.584 0.003 0.000 1.104 33 A CA -0.585 51.432 52.037 -0.034 0.000 0.757 33 A CB 1.602 20.571 19.000 -0.052 0.000 1.313 33 A HN 0.639 nan 8.150 nan 0.000 0.423 34 E N 0.502 120.712 120.200 0.016 0.000 2.152 34 E HA 0.496 4.847 4.350 0.001 0.000 0.285 34 E C -1.115 175.624 176.600 0.231 0.000 1.043 34 E CA 0.128 56.600 56.400 0.121 0.000 0.839 34 E CB 0.904 30.702 29.700 0.164 0.000 1.069 34 E HN 0.368 nan 8.360 nan 0.000 0.399 35 V N 5.418 125.454 119.914 0.203 0.000 2.495 35 V HA 0.446 4.566 4.120 0.001 0.000 0.298 35 V C -0.230 175.945 176.094 0.134 0.000 1.031 35 V CA -0.833 61.582 62.300 0.192 0.000 0.871 35 V CB 1.788 33.655 31.823 0.074 0.000 0.988 35 V HN 0.575 nan 8.190 nan 0.000 0.432 36 K N 4.998 125.460 120.400 0.103 0.000 2.463 36 K HA 0.639 4.960 4.320 0.001 0.000 0.255 36 K C -1.274 175.322 176.600 -0.008 0.000 0.942 36 K CA -0.517 55.709 56.287 -0.101 0.000 0.814 36 K CB 2.344 34.558 32.500 -0.476 0.000 1.122 36 K HN 0.541 nan 8.250 nan 0.000 0.425 37 I N 4.014 124.587 120.570 0.006 0.000 2.321 37 I HA 0.359 4.529 4.170 0.001 0.000 0.291 37 I C 0.131 176.277 176.117 0.049 0.000 0.998 37 I CA -0.694 60.657 61.300 0.086 0.000 1.227 37 I CB 0.705 38.777 38.000 0.120 0.000 1.368 37 I HN 0.306 nan 8.210 nan 0.000 0.466 38 R N 5.451 125.970 120.500 0.032 0.000 2.854 38 R HA 0.658 4.998 4.340 0.001 0.000 0.271 38 R C -0.701 175.373 176.300 -0.377 0.000 0.994 38 R CA -1.027 54.995 56.100 -0.130 0.000 0.945 38 R CB 2.553 32.761 30.300 -0.153 0.000 1.194 38 R HN 0.712 nan 8.270 nan 0.000 0.476 39 R N -1.110 119.072 120.500 -0.531 0.000 2.873 39 R HA 0.699 5.040 4.340 0.001 0.000 0.264 39 R C -0.050 175.921 176.300 -0.548 0.000 1.026 39 R CA -0.938 54.660 56.100 -0.836 0.000 1.002 39 R CB 0.955 30.717 30.300 -0.897 0.000 1.174 39 R HN 0.349 nan 8.270 nan 0.000 0.488 40 V N -1.544 118.069 119.914 -0.501 0.000 2.973 40 V HA 0.517 4.638 4.120 0.001 0.000 0.314 40 V C 0.258 176.259 176.094 -0.155 0.000 1.066 40 V CA -1.221 60.875 62.300 -0.339 0.000 1.021 40 V CB 1.383 33.074 31.823 -0.220 0.000 1.076 40 V HN 0.857 nan 8.190 nan 0.000 0.462 41 R N 1.089 121.557 120.500 -0.053 0.000 2.543 41 R HA 0.203 4.544 4.340 0.001 0.000 0.277 41 R C 0.043 176.432 176.300 0.148 0.000 1.074 41 R CA -0.286 55.843 56.100 0.048 0.000 1.076 41 R CB 0.610 30.946 30.300 0.059 0.000 0.993 41 R HN 0.959 nan 8.270 nan 0.000 0.459 42 E N 1.276 121.604 120.200 0.212 0.000 2.373 42 E HA -0.016 4.334 4.350 0.001 0.000 0.267 42 E C 0.148 176.881 176.600 0.222 0.000 1.032 42 E CA 0.460 57.047 56.400 0.310 0.000 0.889 42 E CB 1.122 31.059 29.700 0.395 0.000 0.984 42 E HN 0.675 nan 8.360 nan 0.000 0.425 43 T N 1.176 115.857 114.554 0.212 0.000 2.975 43 T HA 0.252 4.603 4.350 0.001 0.000 0.257 43 T C 0.784 175.552 174.700 0.114 0.000 1.003 43 T CA -0.404 61.773 62.100 0.127 0.000 0.932 43 T CB -0.104 68.809 68.868 0.075 0.000 1.087 43 T HN 0.287 nan 8.240 nan 0.000 0.512 44 L N 3.593 124.907 121.223 0.152 0.000 2.485 44 L HA 0.272 4.612 4.340 0.001 0.000 0.275 44 L C -1.880 175.093 176.870 0.173 0.000 1.207 44 L CA -1.809 53.116 54.840 0.141 0.000 0.855 44 L CB 0.063 42.234 42.059 0.187 0.000 1.114 44 L HN 0.101 nan 8.230 nan 0.000 0.485 45 P HA 0.062 nan 4.420 nan 0.000 0.269 45 P C -2.263 175.180 177.300 0.238 0.000 1.209 45 P CA -1.344 61.886 63.100 0.217 0.000 0.776 45 P CB 0.134 32.001 31.700 0.278 0.000 0.876 46 P HA -0.197 nan 4.420 nan 0.000 0.217 46 P C 1.355 178.691 177.300 0.061 0.000 1.148 46 P CA 1.600 64.758 63.100 0.097 0.000 0.828 46 P CB -0.175 31.555 31.700 0.050 0.000 0.783 47 E N -0.876 119.325 120.200 0.002 0.000 2.478 47 E HA -0.100 4.251 4.350 0.001 0.000 0.198 47 E C 0.781 177.172 176.600 -0.349 0.000 1.046 47 E CA 0.851 57.142 56.400 -0.182 0.000 0.870 47 E CB -0.887 28.647 29.700 -0.277 0.000 0.818 47 E HN 0.323 nan 8.360 nan 0.000 0.527 48 F N 0.769 120.744 119.950 0.041 0.000 2.678 48 F HA 0.270 4.798 4.527 0.001 0.000 0.305 48 F C 1.703 177.529 175.800 0.043 0.000 1.090 48 F CA -0.190 57.836 58.000 0.042 0.000 1.272 48 F CB 0.560 39.590 39.000 0.050 0.000 1.060 48 F HN -0.089 nan 8.300 nan 0.000 0.576 49 Q N -0.711 119.195 119.800 0.176 0.000 2.246 49 Q HA 0.033 4.374 4.340 0.001 0.000 0.202 49 Q C 2.055 178.110 176.000 0.091 0.000 0.883 49 Q CA 0.082 55.974 55.803 0.149 0.000 0.952 49 Q CB 0.397 29.278 28.738 0.239 0.000 1.078 49 Q HN 0.255 nan 8.270 nan 0.000 0.493 50 S N 1.341 117.067 115.700 0.043 0.000 2.345 50 S HA -0.095 4.376 4.470 0.001 0.000 0.220 50 S C 1.626 176.223 174.600 -0.005 0.000 1.031 50 S CA 1.023 59.231 58.200 0.012 0.000 0.996 50 S CB 0.160 63.347 63.200 -0.021 0.000 0.882 50 S HN 0.358 nan 8.310 nan 0.000 0.445 51 R N 0.228 120.717 120.500 -0.019 0.000 2.320 51 R HA 0.321 4.662 4.340 0.001 0.000 0.211 51 R C -0.238 175.991 176.300 -0.118 0.000 0.931 51 R CA -0.022 56.053 56.100 -0.042 0.000 1.071 51 R CB -0.068 30.224 30.300 -0.014 0.000 1.025 51 R HN 0.422 nan 8.270 nan 0.000 0.495 52 I N 3.735 124.182 120.570 -0.206 0.000 2.352 52 I HA 0.120 4.291 4.170 0.001 0.000 0.290 52 I C -1.929 173.861 176.117 -0.545 0.000 1.036 52 I CA -2.093 58.889 61.300 -0.531 0.000 1.336 52 I CB 1.147 38.629 38.000 -0.864 0.000 1.407 52 I HN -0.231 nan 8.210 nan 0.000 0.497 53 P HA 0.227 nan 4.420 nan 0.000 0.258 53 P C 0.104 177.234 177.300 -0.282 0.000 1.647 53 P CA -0.321 62.623 63.100 -0.260 0.000 1.099 53 P CB 0.051 31.678 31.700 -0.121 0.000 1.604 54 F N 0.623 120.492 119.950 -0.134 0.000 2.546 54 F HA -0.088 4.439 4.527 0.001 0.000 0.298 54 F C 1.330 177.142 175.800 0.020 0.000 1.120 54 F CA 1.027 59.009 58.000 -0.030 0.000 1.456 54 F CB -0.608 38.367 39.000 -0.041 0.000 1.088 54 F HN 0.182 nan 8.300 nan 0.000 0.572 55 D N -0.138 120.351 120.400 0.148 0.000 2.392 55 D HA -0.084 4.557 4.640 0.001 0.000 0.228 55 D C 1.659 178.005 176.300 0.077 0.000 1.003 55 D CA 0.886 54.944 54.000 0.096 0.000 0.917 55 D CB -0.101 40.735 40.800 0.059 0.000 0.890 55 D HN 0.262 nan 8.370 nan 0.000 0.532 56 K N -0.569 119.883 120.400 0.087 0.000 2.380 56 K HA 0.174 4.495 4.320 0.001 0.000 0.198 56 K C 0.149 176.807 176.600 0.098 0.000 1.070 56 K CA 0.182 56.514 56.287 0.074 0.000 1.040 56 K CB 1.771 34.305 32.500 0.056 0.000 0.903 56 K HN -0.037 nan 8.250 nan 0.000 0.549 57 V N 2.727 122.727 119.914 0.143 0.000 2.854 57 V HA 0.058 4.179 4.120 0.001 0.000 0.366 57 V C 1.062 177.230 176.094 0.122 0.000 1.322 57 V CA -0.206 62.178 62.300 0.140 0.000 1.243 57 V CB 0.333 32.244 31.823 0.147 0.000 1.337 57 V HN 0.182 nan 8.190 nan 0.000 0.585 58 K N -0.438 120.024 120.400 0.102 0.000 2.361 58 K HA 0.029 4.350 4.320 0.001 0.000 0.196 58 K C 0.445 177.071 176.600 0.043 0.000 1.039 58 K CA 0.923 57.257 56.287 0.078 0.000 1.001 58 K CB 0.315 32.857 32.500 0.070 0.000 0.795 58 K HN 0.315 nan 8.250 nan 0.000 0.495 59 D N 1.036 121.460 120.400 0.041 0.000 2.360 59 D HA 0.189 4.829 4.640 0.001 0.000 0.210 59 D C 0.199 176.510 176.300 0.018 0.000 1.047 59 D CA 0.114 54.128 54.000 0.023 0.000 0.854 59 D CB 0.428 41.241 40.800 0.021 0.000 0.936 59 D HN 0.235 nan 8.370 nan 0.000 0.514 60 I N 2.701 123.289 120.570 0.030 0.000 2.297 60 I HA 0.207 4.377 4.170 0.001 0.000 0.291 60 I C -2.245 173.851 176.117 -0.036 0.000 1.033 60 I CA -1.947 59.364 61.300 0.018 0.000 1.253 60 I CB 1.417 39.468 38.000 0.086 0.000 1.396 60 I HN -0.348 nan 8.210 nan 0.000 0.476 61 P HA 0.141 nan 4.420 nan 0.000 0.274 61 P C -0.474 176.754 177.300 -0.120 0.000 1.231 61 P CA -0.460 62.595 63.100 -0.076 0.000 0.790 61 P CB 0.551 32.205 31.700 -0.077 0.000 0.951 62 E N -0.001 120.131 120.200 -0.113 0.000 2.398 62 E HA 0.118 4.468 4.350 0.001 0.000 0.263 62 E C -0.175 176.327 176.600 -0.164 0.000 1.046 62 E CA -0.458 55.852 56.400 -0.150 0.000 0.908 62 E CB 0.758 30.398 29.700 -0.100 0.000 0.963 62 E HN 0.160 nan 8.360 nan 0.000 0.431 63 V N 3.074 122.839 119.914 -0.248 0.000 2.614 63 V HA 0.127 4.248 4.120 0.001 0.000 0.291 63 V C 0.068 176.103 176.094 -0.099 0.000 1.049 63 V CA 0.127 62.284 62.300 -0.238 0.000 1.038 63 V CB 1.131 32.663 31.823 -0.485 0.000 0.980 63 V HN 0.839 nan 8.190 nan 0.000 0.481 64 T N 4.258 118.819 114.554 0.011 0.000 2.948 64 T HA 0.472 4.822 4.350 0.001 0.000 0.285 64 T C 0.982 175.818 174.700 0.227 0.000 1.019 64 T CA -0.751 61.415 62.100 0.110 0.000 1.013 64 T CB 1.465 70.371 68.868 0.063 0.000 1.117 64 T HN 0.449 nan 8.240 nan 0.000 0.533 65 L N 0.602 121.967 121.223 0.236 0.000 2.291 65 L HA 0.023 4.364 4.340 0.001 0.000 0.214 65 L C 1.977 178.982 176.870 0.224 0.000 1.120 65 L CA 1.203 56.193 54.840 0.249 0.000 0.799 65 L CB -0.533 41.636 42.059 0.182 0.000 0.925 65 L HN 0.809 nan 8.230 nan 0.000 0.446 66 D N -2.076 118.432 120.400 0.181 0.000 2.347 66 D HA -0.150 4.491 4.640 0.001 0.000 0.213 66 D C 1.420 177.856 176.300 0.226 0.000 0.985 66 D CA 0.343 54.452 54.000 0.182 0.000 0.879 66 D CB -0.226 40.654 40.800 0.132 0.000 0.919 66 D HN 0.105 nan 8.370 nan 0.000 0.526 67 D N 0.236 120.756 120.400 0.200 0.000 2.144 67 D HA -0.093 4.548 4.640 0.001 0.000 0.200 67 D C 1.950 178.494 176.300 0.405 0.000 0.978 67 D CA 0.831 54.964 54.000 0.221 0.000 0.833 67 D CB -0.042 40.816 40.800 0.097 0.000 0.961 67 D HN 0.192 nan 8.370 nan 0.000 0.470 68 M N 0.199 120.056 119.600 0.428 0.000 2.132 68 M HA -0.058 4.422 4.480 0.001 0.000 0.263 68 M C 2.080 178.672 176.300 0.488 0.000 1.065 68 M CA 1.135 56.778 55.300 0.571 0.000 1.122 68 M CB -0.759 32.113 32.600 0.452 0.000 1.365 68 M HN 0.012 nan 8.290 nan 0.000 0.411 69 R N -1.318 119.393 120.500 0.350 0.000 2.115 69 R HA -0.179 4.162 4.340 0.001 0.000 0.230 69 R C 2.076 178.521 176.300 0.242 0.000 1.111 69 R CA 1.410 57.671 56.100 0.268 0.000 0.976 69 R CB -0.474 29.954 30.300 0.213 0.000 0.870 69 R HN 0.509 nan 8.270 nan 0.000 0.445 70 W N 1.941 123.287 121.300 0.078 0.000 2.388 70 W HA 0.056 4.716 4.660 0.001 0.000 0.294 70 W C 0.384 176.882 176.519 -0.036 0.000 1.212 70 W CA 0.740 58.098 57.345 0.021 0.000 1.271 70 W CB 0.056 29.524 29.460 0.013 0.000 1.126 70 W HN -0.060 nan 8.180 nan 0.000 0.535 71 A N 1.399 124.169 122.820 -0.083 0.000 2.388 71 A HA 0.113 4.433 4.320 0.001 0.000 0.257 71 A C 0.751 178.047 177.584 -0.480 0.000 1.095 71 A CA 0.325 52.035 52.037 -0.545 0.000 0.791 71 A CB 0.247 18.807 19.000 -0.733 0.000 1.029 71 A HN 0.377 nan 8.150 nan 0.000 0.489 72 D N 1.167 121.250 120.400 -0.529 0.000 2.366 72 D HA 0.195 4.836 4.640 0.001 0.000 0.205 72 D C 0.782 176.930 176.300 -0.253 0.000 1.022 72 D CA 1.336 55.151 54.000 -0.308 0.000 0.868 72 D CB 0.644 41.273 40.800 -0.284 0.000 0.953 72 D HN 0.685 nan 8.370 nan 0.000 0.514 73 G N -0.151 108.402 108.800 -0.412 0.000 2.704 73 G HA2 0.525 4.486 3.960 0.001 0.000 0.293 73 G HA3 0.525 4.486 3.960 0.001 0.000 0.293 73 G C -1.707 172.904 174.900 -0.481 0.000 1.421 73 G CA -0.658 44.276 45.100 -0.276 0.000 0.870 73 G HN -0.089 nan 8.290 nan 0.000 0.492 74 F N 0.051 119.975 119.950 -0.044 0.000 2.551 74 F HA 0.698 5.225 4.527 0.001 0.000 0.316 74 F C 0.383 176.154 175.800 -0.049 0.000 1.089 74 F CA -0.790 57.200 58.000 -0.017 0.000 0.915 74 F CB 3.033 42.021 39.000 -0.019 0.000 1.186 74 F HN 0.650 nan 8.300 nan 0.000 0.456 75 A N 4.504 127.451 122.820 0.212 0.000 2.536 75 A HA 0.690 5.011 4.320 0.001 0.000 0.329 75 A C -0.766 177.069 177.584 0.417 0.000 1.321 75 A CA -0.382 51.790 52.037 0.225 0.000 0.804 75 A CB -0.282 18.791 19.000 0.122 0.000 1.126 75 A HN 0.707 nan 8.150 nan 0.000 0.480 76 I N 2.077 122.799 120.570 0.254 0.000 2.365 76 I HA 0.563 4.734 4.170 0.001 0.000 0.291 76 I C 0.867 176.976 176.117 -0.012 0.000 1.004 76 I CA 0.006 61.419 61.300 0.188 0.000 1.311 76 I CB 1.787 39.864 38.000 0.129 0.000 1.401 76 I HN 0.610 nan 8.210 nan 0.000 0.491 77 G N 3.187 111.761 108.800 -0.377 0.000 2.660 77 G HA2 0.638 4.598 3.960 0.001 0.000 0.294 77 G HA3 0.638 4.598 3.960 0.001 0.000 0.294 77 G C -1.628 173.001 174.900 -0.452 0.000 1.369 77 G CA -0.448 43.980 45.100 -1.121 0.000 0.912 77 G HN 0.526 nan 8.290 nan 0.000 0.479 78 S N 0.449 115.927 115.700 -0.369 0.000 2.543 78 S HA 0.725 5.196 4.470 0.001 0.000 0.274 78 S C -3.076 171.466 174.600 -0.097 0.000 1.149 78 S CA -0.866 57.266 58.200 -0.113 0.000 0.866 78 S CB 2.414 65.554 63.200 -0.100 0.000 1.111 78 S HN 0.470 nan 8.310 nan 0.000 0.457 79 P HA 0.128 nan 4.420 nan 0.000 0.269 79 P C -0.137 177.103 177.300 -0.100 0.000 1.209 79 P CA 0.044 63.126 63.100 -0.030 0.000 0.776 79 P CB 0.139 31.859 31.700 0.033 0.000 0.876 80 T N 3.032 117.498 114.554 -0.146 0.000 2.928 80 T HA 0.074 4.425 4.350 0.001 0.000 0.305 80 T C 0.354 174.897 174.700 -0.263 0.000 1.035 80 T CA -0.165 61.819 62.100 -0.192 0.000 1.145 80 T CB -0.482 68.261 68.868 -0.209 0.000 0.963 80 T HN 0.208 nan 8.240 nan 0.000 0.545 81 R N 4.746 125.075 120.500 -0.285 0.000 2.564 81 R HA 0.145 4.486 4.340 0.001 0.000 0.282 81 R C -0.652 175.447 176.300 -0.335 0.000 1.573 81 R CA -0.447 55.382 56.100 -0.452 0.000 1.588 81 R CB -0.376 29.750 30.300 -0.290 0.000 1.154 81 R HN 0.983 nan 8.270 nan 0.000 0.606 82 Y N -0.187 120.071 120.300 -0.070 0.000 3.477 82 Y HA -0.324 4.226 4.550 0.001 0.000 0.216 82 Y C 1.302 177.161 175.900 -0.068 0.000 1.296 82 Y CA 0.672 58.735 58.100 -0.062 0.000 1.535 82 Y CB -1.894 36.532 38.460 -0.057 0.000 1.482 82 Y HN 0.809 nan 8.280 nan 0.000 0.597 83 G N -1.235 107.556 108.800 -0.016 0.000 2.241 83 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 83 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 83 G C 0.136 174.995 174.900 -0.068 0.000 0.998 83 G CA 0.186 45.262 45.100 -0.040 0.000 0.621 83 G HN 0.566 nan 8.290 nan 0.000 0.519 84 N N 0.216 118.877 118.700 -0.066 0.000 2.525 84 N HA 0.677 5.417 4.740 0.001 0.000 0.288 84 N C 0.850 176.283 175.510 -0.129 0.000 1.242 84 N CA -0.414 52.581 53.050 -0.091 0.000 0.905 84 N CB 0.827 39.274 38.487 -0.066 0.000 1.258 84 N HN 0.487 nan 8.380 nan 0.000 0.551 85 M N 0.152 119.666 119.600 -0.143 0.000 2.157 85 M HA 0.426 4.907 4.480 0.001 0.000 0.304 85 M C 0.052 176.225 176.300 -0.211 0.000 1.171 85 M CA -0.244 54.953 55.300 -0.172 0.000 1.157 85 M CB 0.303 32.804 32.600 -0.166 0.000 1.403 85 M HN 0.366 nan 8.290 nan 0.000 0.473 86 A N 1.195 123.832 122.820 -0.304 0.000 2.406 86 A HA 0.459 4.779 4.320 0.001 0.000 0.243 86 A C 1.257 178.581 177.584 -0.435 0.000 1.082 86 A CA 0.023 51.774 52.037 -0.478 0.000 0.786 86 A CB -0.295 18.118 19.000 -0.978 0.000 1.029 86 A HN 1.076 nan 8.150 nan 0.000 0.495 87 G N 0.809 109.386 108.800 -0.372 0.000 2.450 87 G HA2 -0.031 3.930 3.960 0.001 0.000 0.220 87 G HA3 -0.031 3.930 3.960 0.001 0.000 0.220 87 G C 1.342 176.122 174.900 -0.200 0.000 1.130 87 G CA 1.390 46.354 45.100 -0.225 0.000 0.760 87 G HN 1.137 nan 8.290 nan 0.000 0.557 88 G N 0.834 109.436 108.800 -0.331 0.000 2.433 88 G HA2 -0.136 3.825 3.960 0.001 0.000 0.216 88 G HA3 -0.136 3.825 3.960 0.001 0.000 0.216 88 G C 1.729 176.631 174.900 0.003 0.000 1.186 88 G CA 0.999 46.061 45.100 -0.063 0.000 0.779 88 G HN 0.408 nan 8.290 nan 0.000 0.543 89 L N 0.580 121.742 121.223 -0.102 0.000 2.046 89 L HA 0.114 4.454 4.340 0.001 0.000 0.208 89 L C 2.624 179.490 176.870 -0.007 0.000 1.077 89 L CA 2.287 57.124 54.840 -0.006 0.000 0.747 89 L CB -0.421 41.604 42.059 -0.057 0.000 0.896 89 L HN 0.196 nan 8.230 nan 0.000 0.432 90 K N -1.065 119.283 120.400 -0.086 0.000 2.097 90 K HA -0.113 4.207 4.320 0.001 0.000 0.206 90 K C 1.868 178.443 176.600 -0.042 0.000 1.049 90 K CA 2.059 58.296 56.287 -0.083 0.000 0.933 90 K CB -0.495 31.944 32.500 -0.101 0.000 0.717 90 K HN 0.402 nan 8.250 nan 0.000 0.442 91 T N 0.407 114.956 114.554 -0.009 0.000 2.821 91 T HA -0.098 4.253 4.350 0.001 0.000 0.267 91 T C 1.403 176.138 174.700 0.058 0.000 1.046 91 T CA 1.234 63.346 62.100 0.020 0.000 1.139 91 T CB -0.435 68.455 68.868 0.037 0.000 0.871 91 T HN 0.278 nan 8.240 nan 0.000 0.454 92 F N 2.087 122.015 119.950 -0.037 0.000 2.102 92 F HA -0.002 4.526 4.527 0.001 0.000 0.298 92 F C 1.812 177.593 175.800 -0.031 0.000 1.105 92 F CA 1.061 59.044 58.000 -0.028 0.000 1.239 92 F CB -0.588 38.389 39.000 -0.040 0.000 0.991 92 F HN 0.039 nan 8.300 nan 0.000 0.474 93 L N -0.029 121.039 121.223 -0.258 0.000 2.265 93 L HA -0.183 4.158 4.340 0.001 0.000 0.215 93 L C 1.748 178.546 176.870 -0.121 0.000 1.117 93 L CA 1.082 55.716 54.840 -0.344 0.000 0.782 93 L CB -0.806 41.025 42.059 -0.380 0.000 0.914 93 L HN 0.088 nan 8.230 nan 0.000 0.441 94 D N -0.758 119.585 120.400 -0.095 0.000 2.224 94 D HA -0.131 4.510 4.640 0.001 0.000 0.205 94 D C 2.278 178.546 176.300 -0.052 0.000 0.965 94 D CA 1.650 55.623 54.000 -0.045 0.000 0.852 94 D CB -0.084 40.693 40.800 -0.040 0.000 0.947 94 D HN 0.343 nan 8.370 nan 0.000 0.494 95 T N -1.746 112.738 114.554 -0.116 0.000 3.055 95 T HA -0.088 4.263 4.350 0.001 0.000 0.265 95 T C 1.641 176.291 174.700 -0.082 0.000 1.111 95 T CA 1.216 63.262 62.100 -0.090 0.000 1.118 95 T CB -0.622 68.200 68.868 -0.076 0.000 0.909 95 T HN 0.104 nan 8.240 nan 0.000 0.501 96 T N -0.922 113.562 114.554 -0.117 0.000 3.439 96 T HA 0.575 4.925 4.350 0.001 0.000 0.251 96 T C 1.850 176.714 174.700 0.274 0.000 1.108 96 T CA 0.240 62.371 62.100 0.050 0.000 0.982 96 T CB -0.384 68.497 68.868 0.022 0.000 1.024 96 T HN 0.438 nan 8.240 nan 0.000 0.573 97 A N 2.462 125.378 122.820 0.160 0.000 1.933 97 A HA 0.052 4.372 4.320 0.001 0.000 0.218 97 A C 2.251 179.967 177.584 0.219 0.000 1.175 97 A CA 1.447 53.577 52.037 0.155 0.000 0.628 97 A CB -0.733 18.297 19.000 0.051 0.000 0.814 97 A HN 0.828 nan 8.150 nan 0.000 0.444 98 I N -2.291 118.377 120.570 0.163 0.000 2.286 98 I HA -0.188 3.983 4.170 0.001 0.000 0.248 98 I C 2.107 178.318 176.117 0.155 0.000 1.115 98 I CA 1.288 62.673 61.300 0.141 0.000 1.392 98 I CB -0.576 37.485 38.000 0.102 0.000 1.065 98 I HN 0.178 nan 8.210 nan 0.000 0.418 99 L N -0.530 120.821 121.223 0.213 0.000 2.141 99 L HA -0.121 4.220 4.340 0.001 0.000 0.209 99 L C 2.530 179.539 176.870 0.231 0.000 1.094 99 L CA 1.372 56.361 54.840 0.249 0.000 0.763 99 L CB -0.588 41.670 42.059 0.332 0.000 0.908 99 L HN 0.473 nan 8.230 nan 0.000 0.437 100 W N 1.422 122.691 121.300 -0.051 0.000 2.379 100 W HA -0.193 4.468 4.660 0.002 0.000 0.307 100 W C 2.617 178.981 176.519 -0.258 0.000 1.200 100 W CA 1.409 58.455 57.345 -0.499 0.000 1.297 100 W CB 0.042 29.015 29.460 -0.812 0.000 1.140 100 W HN -0.107 nan 8.180 nan 0.000 0.507 101 K N -0.230 120.160 120.400 -0.017 0.000 2.147 101 K HA -0.179 4.142 4.320 0.001 0.000 0.205 101 K C 0.925 177.374 176.600 -0.251 0.000 1.049 101 K CA 1.801 57.976 56.287 -0.187 0.000 0.936 101 K CB -0.267 32.274 32.500 0.069 0.000 0.722 101 K HN 0.042 nan 8.250 nan 0.000 0.446 102 D N 0.055 120.374 120.400 -0.135 0.000 2.349 102 D HA 0.033 4.673 4.640 0.001 0.000 0.214 102 D C -0.635 175.595 176.300 -0.116 0.000 1.063 102 D CA 0.141 54.079 54.000 -0.103 0.000 0.847 102 D CB 0.021 40.809 40.800 -0.020 0.000 0.933 102 D HN 0.225 nan 8.370 nan 0.000 0.513 103 N N -0.296 118.299 118.700 -0.175 0.000 2.725 103 N HA -0.170 4.571 4.740 0.001 0.000 0.251 103 N C 0.911 176.450 175.510 0.049 0.000 1.031 103 N CA -0.151 52.832 53.050 -0.112 0.000 0.720 103 N CB -0.868 37.477 38.487 -0.236 0.000 0.930 103 N HN 0.009 nan 8.380 nan 0.000 0.543 104 V N -0.463 119.516 119.914 0.109 0.000 2.407 104 V HA -0.142 3.979 4.120 0.001 0.000 0.245 104 V C 1.851 178.073 176.094 0.215 0.000 1.041 104 V CA 1.569 63.961 62.300 0.153 0.000 1.040 104 V CB -0.123 31.803 31.823 0.171 0.000 0.671 104 V HN 0.435 nan 8.190 nan 0.000 0.455 105 L N -1.514 119.879 121.223 0.283 0.000 2.592 105 L HA 0.172 4.512 4.340 0.001 0.000 0.227 105 L C 0.812 177.834 176.870 0.253 0.000 1.127 105 L CA -0.180 54.834 54.840 0.291 0.000 0.884 105 L CB -0.428 41.796 42.059 0.275 0.000 1.065 105 L HN 0.288 nan 8.230 nan 0.000 0.457 106 Y N 1.600 121.972 120.300 0.120 0.000 2.729 106 Y HA 0.188 4.738 4.550 0.002 0.000 0.331 106 Y C 1.412 177.348 175.900 0.061 0.000 1.208 106 Y CA 1.134 59.275 58.100 0.068 0.000 1.521 106 Y CB 0.452 38.913 38.460 0.000 0.000 1.233 106 Y HN 0.257 nan 8.280 nan 0.000 0.539 107 G N 3.900 112.487 108.800 -0.356 0.000 2.241 107 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 107 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 107 G C 0.106 174.966 174.900 -0.066 0.000 0.998 107 G CA -0.041 44.933 45.100 -0.209 0.000 0.621 107 G HN 0.489 nan 8.290 nan 0.000 0.519 108 K N 2.187 122.598 120.400 0.019 0.000 2.368 108 K HA 0.321 4.642 4.320 0.001 0.000 0.282 108 K C -2.213 174.429 176.600 0.070 0.000 1.035 108 K CA -1.364 54.978 56.287 0.091 0.000 0.973 108 K CB 1.202 33.859 32.500 0.261 0.000 0.957 108 K HN 0.275 nan 8.250 nan 0.000 0.474 109 P HA 0.087 nan 4.420 nan 0.000 0.271 109 P C -0.529 176.801 177.300 0.049 0.000 1.218 109 P CA -0.307 62.798 63.100 0.008 0.000 0.780 109 P CB 0.980 32.663 31.700 -0.028 0.000 0.901 110 V N 1.786 121.669 119.914 -0.053 0.000 2.733 110 V HA 0.464 4.584 4.120 0.001 0.000 0.306 110 V C -0.878 174.989 176.094 -0.379 0.000 1.084 110 V CA -0.280 61.914 62.300 -0.178 0.000 0.905 110 V CB 2.285 33.954 31.823 -0.256 0.000 1.010 110 V HN 0.689 nan 8.190 nan 0.000 0.424 111 T N 6.574 120.899 114.554 -0.382 0.000 2.856 111 T HA 0.768 5.118 4.350 0.001 0.000 0.283 111 T C -1.201 173.292 174.700 -0.346 0.000 1.008 111 T CA -0.194 61.724 62.100 -0.303 0.000 0.997 111 T CB 0.785 69.593 68.868 -0.100 0.000 0.992 111 T HN 0.425 nan 8.240 nan 0.000 0.454 112 F N 4.693 124.754 119.950 0.185 0.000 2.508 112 F HA 0.742 5.269 4.527 0.001 0.000 0.325 112 F C -0.255 175.719 175.800 0.291 0.000 1.090 112 F CA -1.033 57.084 58.000 0.194 0.000 0.945 112 F CB 1.562 40.623 39.000 0.101 0.000 1.156 112 F HN 0.575 nan 8.300 nan 0.000 0.463 113 F N -0.298 119.795 119.950 0.238 0.000 2.626 113 F HA 0.887 5.414 4.527 0.001 0.000 0.311 113 F C -0.647 175.226 175.800 0.123 0.000 1.088 113 F CA -0.959 57.131 58.000 0.150 0.000 0.949 113 F CB 1.698 40.753 39.000 0.091 0.000 1.322 113 F HN 0.514 nan 8.300 nan 0.000 0.461 114 T N 0.111 114.750 114.554 0.141 0.000 2.645 114 T HA 0.662 5.013 4.350 0.001 0.000 0.300 114 T C -2.103 172.648 174.700 0.086 0.000 1.210 114 T CA -0.220 61.883 62.100 0.004 0.000 1.034 114 T CB 1.699 70.537 68.868 -0.050 0.000 1.537 114 T HN 1.122 nan 8.240 nan 0.000 0.492 115 E N -0.207 119.989 120.200 -0.007 0.000 2.407 115 E HA 0.750 5.101 4.350 0.001 0.000 0.279 115 E C -1.573 174.911 176.600 -0.192 0.000 1.012 115 E CA -1.286 55.114 56.400 0.001 0.000 0.800 115 E CB 1.614 31.390 29.700 0.126 0.000 1.276 115 E HN 0.840 nan 8.360 nan 0.000 0.452 116 A N 0.726 123.374 122.820 -0.286 0.000 2.547 116 A HA 0.528 4.849 4.320 0.001 0.000 0.297 116 A C 0.324 177.872 177.584 -0.060 0.000 1.056 116 A CA -0.213 51.640 52.037 -0.307 0.000 0.688 116 A CB 1.621 20.227 19.000 -0.658 0.000 1.282 116 A HN 0.899 nan 8.150 nan 0.000 0.400 117 S N 0.444 116.128 115.700 -0.025 0.000 2.428 117 S HA 0.046 4.516 4.470 0.001 0.000 0.230 117 S C 0.991 175.606 174.600 0.024 0.000 1.014 117 S CA 1.534 59.742 58.200 0.014 0.000 0.957 117 S CB -0.247 62.960 63.200 0.012 0.000 0.784 117 S HN 1.372 nan 8.310 nan 0.000 0.499 118 T N -0.131 114.445 114.554 0.037 0.000 2.918 118 T HA 0.471 4.822 4.350 0.001 0.000 0.286 118 T C 0.965 175.713 174.700 0.079 0.000 1.026 118 T CA -0.248 61.872 62.100 0.033 0.000 1.031 118 T CB 1.652 70.532 68.868 0.021 0.000 1.046 118 T HN -0.006 nan 8.240 nan 0.000 0.479 119 V N 3.189 123.057 119.914 -0.076 0.000 2.324 119 V HA -0.081 4.040 4.120 0.001 0.000 0.250 119 V C 0.847 176.737 176.094 -0.340 0.000 1.060 119 V CA 1.864 63.981 62.300 -0.306 0.000 1.042 119 V CB -0.555 30.959 31.823 -0.515 0.000 0.650 119 V HN 0.922 nan 8.190 nan 0.000 0.450 120 H N -1.069 118.074 119.070 0.122 0.000 2.591 120 H HA 0.451 5.008 4.556 0.001 0.000 0.241 120 H C 0.832 176.227 175.328 0.111 0.000 1.292 120 H CA 0.347 56.474 56.048 0.131 0.000 1.022 120 H CB 0.318 30.115 29.762 0.059 0.000 1.875 120 H HN 0.381 nan 8.280 nan 0.000 0.570 121 G N -0.058 108.858 108.800 0.193 0.000 4.098 121 G HA2 0.410 4.371 3.960 0.001 0.000 0.300 121 G HA3 0.410 4.371 3.960 0.001 0.000 0.300 121 G C 0.897 175.770 174.900 -0.045 0.000 1.187 121 G CA -0.179 44.955 45.100 0.058 0.000 0.964 121 G HN 0.549 nan 8.290 nan 0.000 0.559 122 G N -0.174 108.608 108.800 -0.030 0.000 2.157 122 G HA2 -0.186 3.775 3.960 0.001 0.000 0.118 122 G HA3 -0.186 3.775 3.960 0.001 0.000 0.118 122 G C 0.577 175.382 174.900 -0.157 0.000 1.032 122 G CA -0.019 45.018 45.100 -0.105 0.000 0.697 122 G HN 0.471 nan 8.290 nan 0.000 0.495 123 H N -0.005 119.058 119.070 -0.011 0.000 2.502 123 H HA 0.088 4.644 4.556 0.001 0.000 0.283 123 H C 2.121 177.427 175.328 -0.037 0.000 1.015 123 H CA 1.585 57.636 56.048 0.004 0.000 1.298 123 H CB 0.597 30.385 29.762 0.043 0.000 1.411 123 H HN 0.682 nan 8.280 nan 0.000 0.556 124 E N -0.175 120.009 120.200 -0.027 0.000 2.207 124 E HA -0.034 4.317 4.350 0.001 0.000 0.197 124 E C 2.242 178.610 176.600 -0.387 0.000 0.914 124 E CA 0.833 57.030 56.400 -0.339 0.000 0.914 124 E CB 0.164 29.603 29.700 -0.436 0.000 0.893 124 E HN 0.306 nan 8.360 nan 0.000 0.479 125 T N -0.099 114.315 114.554 -0.234 0.000 2.833 125 T HA -0.126 4.225 4.350 0.001 0.000 0.269 125 T C 2.059 176.671 174.700 -0.147 0.000 1.054 125 T CA 1.618 63.609 62.100 -0.182 0.000 1.135 125 T CB -0.696 68.106 68.868 -0.110 0.000 0.869 125 T HN -0.031 nan 8.240 nan 0.000 0.466 126 T N 2.286 116.760 114.554 -0.132 0.000 2.746 126 T HA 0.064 4.415 4.350 0.001 0.000 0.267 126 T C 1.930 176.541 174.700 -0.148 0.000 1.039 126 T CA 1.256 63.279 62.100 -0.129 0.000 1.142 126 T CB -0.477 68.316 68.868 -0.126 0.000 0.866 126 T HN 0.375 nan 8.240 nan 0.000 0.444 127 I N 0.465 120.966 120.570 -0.116 0.000 2.226 127 I HA -0.120 4.051 4.170 0.001 0.000 0.245 127 I C 2.282 178.298 176.117 -0.168 0.000 1.100 127 I CA 0.748 61.989 61.300 -0.098 0.000 1.374 127 I CB -0.319 37.742 38.000 0.102 0.000 1.057 127 I HN 0.134 nan 8.210 nan 0.000 0.413 128 L N 0.571 121.730 121.223 -0.107 0.000 2.046 128 L HA -0.212 4.128 4.340 0.001 0.000 0.208 128 L C 2.728 179.546 176.870 -0.086 0.000 1.077 128 L CA 2.528 57.337 54.840 -0.051 0.000 0.747 128 L CB -0.959 41.066 42.059 -0.058 0.000 0.896 128 L HN 0.460 nan 8.230 nan 0.000 0.432 129 T N -4.423 110.057 114.554 -0.124 0.000 2.942 129 T HA -0.146 4.205 4.350 0.001 0.000 0.265 129 T C 1.875 176.477 174.700 -0.163 0.000 1.062 129 T CA 1.209 63.242 62.100 -0.111 0.000 1.139 129 T CB -0.412 68.397 68.868 -0.098 0.000 0.883 129 T HN 0.296 nan 8.240 nan 0.000 0.468 130 M N 2.327 121.747 119.600 -0.301 0.000 2.229 130 M HA -0.039 4.442 4.480 0.001 0.000 0.264 130 M C 2.721 178.639 176.300 -0.637 0.000 1.063 130 M CA 1.609 56.621 55.300 -0.480 0.000 1.114 130 M CB -0.423 31.777 32.600 -0.666 0.000 1.387 130 M HN 0.555 nan 8.290 nan 0.000 0.420 131 S N -0.469 114.877 115.700 -0.591 0.000 2.447 131 S HA -0.119 4.352 4.470 0.001 0.000 0.233 131 S C 1.887 176.642 174.600 0.258 0.000 1.006 131 S CA 1.404 59.455 58.200 -0.249 0.000 0.957 131 S CB -1.166 62.059 63.200 0.040 0.000 0.773 131 S HN 0.608 nan 8.310 nan 0.000 0.507 132 T N -1.066 113.632 114.554 0.240 0.000 2.759 132 T HA -0.259 4.092 4.350 0.001 0.000 0.269 132 T C 1.555 176.547 174.700 0.486 0.000 1.042 132 T CA 1.335 63.669 62.100 0.390 0.000 1.140 132 T CB -1.212 67.760 68.868 0.175 0.000 0.864 132 T HN 0.508 nan 8.240 nan 0.000 0.455 133 Y N 2.527 122.940 120.300 0.187 0.000 2.139 133 Y HA -0.153 4.397 4.550 0.001 0.000 0.282 133 Y C 2.769 178.861 175.900 0.320 0.000 1.179 133 Y CA 1.554 59.759 58.100 0.176 0.000 1.161 133 Y CB -0.847 37.622 38.460 0.015 0.000 0.970 133 Y HN 0.335 nan 8.280 nan 0.000 0.511 134 A N -0.918 122.131 122.820 0.381 0.000 1.969 134 A HA -0.183 4.138 4.320 0.001 0.000 0.218 134 A C 1.908 179.566 177.584 0.123 0.000 1.169 134 A CA 1.601 53.764 52.037 0.210 0.000 0.635 134 A CB -1.285 17.830 19.000 0.192 0.000 0.810 134 A HN 0.674 nan 8.150 nan 0.000 0.445 135 Y N -0.582 119.846 120.300 0.213 0.000 2.200 135 Y HA -0.197 4.354 4.550 0.001 0.000 0.290 135 Y C 2.571 178.542 175.900 0.119 0.000 1.137 135 Y CA 1.806 59.983 58.100 0.129 0.000 1.163 135 Y CB -0.400 38.108 38.460 0.080 0.000 0.988 135 Y HN 0.466 nan 8.280 nan 0.000 0.518 136 H N -2.439 116.812 119.070 0.301 0.000 2.462 136 H HA -0.066 4.491 4.556 0.001 0.000 0.292 136 H C 1.214 176.724 175.328 0.303 0.000 1.049 136 H CA 1.213 57.423 56.048 0.270 0.000 1.334 136 H CB -0.091 29.760 29.762 0.148 0.000 1.404 136 H HN 0.334 nan 8.280 nan 0.000 0.544 137 F N -0.090 119.965 119.950 0.175 0.000 2.749 137 F HA 0.208 4.735 4.527 0.001 0.000 0.300 137 F C 1.737 177.570 175.800 0.054 0.000 1.103 137 F CA 0.632 58.702 58.000 0.117 0.000 1.342 137 F CB 0.502 39.435 39.000 -0.111 0.000 1.098 137 F HN 0.171 nan 8.300 nan 0.000 0.586 138 G N 1.144 110.016 108.800 0.120 0.000 2.176 138 G HA2 -0.329 3.632 3.960 0.001 0.000 0.252 138 G HA3 -0.329 3.632 3.960 0.001 0.000 0.252 138 G C 0.232 174.921 174.900 -0.352 0.000 1.024 138 G CA -0.087 44.880 45.100 -0.222 0.000 0.755 138 G HN 0.238 nan 8.290 nan 0.000 0.507 139 M N 0.823 120.352 119.600 -0.117 0.000 2.180 139 M HA 0.455 4.936 4.480 0.001 0.000 0.358 139 M C 1.255 177.478 176.300 -0.127 0.000 1.233 139 M CA -0.561 54.681 55.300 -0.096 0.000 1.114 139 M CB 0.876 33.475 32.600 -0.003 0.000 1.594 139 M HN 0.319 nan 8.290 nan 0.000 0.467 140 I N 1.444 121.941 120.570 -0.121 0.000 2.556 140 I HA 0.328 4.499 4.170 0.001 0.000 0.284 140 I C -0.597 175.474 176.117 -0.077 0.000 1.114 140 I CA -0.262 60.972 61.300 -0.110 0.000 1.418 140 I CB 0.129 38.075 38.000 -0.089 0.000 1.394 140 I HN 0.543 nan 8.210 nan 0.000 0.552 141 I N 6.468 126.995 120.570 -0.072 0.000 2.365 141 I HA 0.257 4.428 4.170 0.001 0.000 0.291 141 I C -0.262 175.850 176.117 -0.008 0.000 1.004 141 I CA -0.686 60.610 61.300 -0.007 0.000 1.311 141 I CB 1.566 39.610 38.000 0.073 0.000 1.401 141 I HN 0.394 nan 8.210 nan 0.000 0.491 142 V N 8.315 128.212 119.914 -0.027 0.000 2.293 142 V HA 0.314 4.435 4.120 0.001 0.000 0.275 142 V C -2.117 173.973 176.094 -0.008 0.000 1.021 142 V CA -1.511 60.768 62.300 -0.035 0.000 0.815 142 V CB 0.734 32.512 31.823 -0.074 0.000 1.025 142 V HN 0.590 nan 8.190 nan 0.000 0.448 143 P HA 0.436 nan 4.420 nan 0.000 0.278 143 P C 0.840 178.123 177.300 -0.028 0.000 1.266 143 P CA -0.500 62.604 63.100 0.007 0.000 0.807 143 P CB 1.078 32.765 31.700 -0.023 0.000 1.094 144 I N -3.952 116.601 120.570 -0.028 0.000 3.939 144 I HA 0.310 4.481 4.170 0.001 0.000 0.313 144 I C 1.258 177.391 176.117 0.028 0.000 1.274 144 I CA 0.286 61.596 61.300 0.018 0.000 1.301 144 I CB -0.724 37.323 38.000 0.078 0.000 1.105 144 I HN 0.491 nan 8.210 nan 0.000 0.427 145 G N 2.625 111.336 108.800 -0.148 0.000 2.660 145 G HA2 -0.354 3.607 3.960 0.001 0.000 0.321 145 G HA3 -0.354 3.607 3.960 0.001 0.000 0.321 145 G C -0.228 174.343 174.900 -0.548 0.000 1.246 145 G CA 0.985 45.914 45.100 -0.284 0.000 1.000 145 G HN 0.534 nan 8.290 nan 0.000 0.550 146 Y N 1.695 121.945 120.300 -0.083 0.000 2.473 146 Y HA 0.511 5.062 4.550 0.001 0.000 0.345 146 Y C 1.630 177.503 175.900 -0.046 0.000 0.932 146 Y CA 0.193 58.167 58.100 -0.210 0.000 1.124 146 Y CB 0.592 38.735 38.460 -0.528 0.000 1.162 146 Y HN 0.710 nan 8.280 nan 0.000 0.629 147 G N 1.345 110.168 108.800 0.040 0.000 2.556 147 G HA2 -0.101 3.860 3.960 0.001 0.000 0.215 147 G HA3 -0.101 3.860 3.960 0.001 0.000 0.215 147 G C 0.737 175.461 174.900 -0.293 0.000 1.258 147 G CA 0.225 45.292 45.100 -0.055 0.000 0.811 147 G HN 0.494 nan 8.290 nan 0.000 0.557 148 I N -0.040 120.064 120.570 -0.775 0.000 2.634 148 I HA 0.252 4.423 4.170 0.001 0.000 0.284 148 I C -1.394 174.655 176.117 -0.113 0.000 1.124 148 I CA -1.865 59.155 61.300 -0.467 0.000 1.417 148 I CB 1.264 38.904 38.000 -0.601 0.000 1.396 148 I HN 0.015 nan 8.210 nan 0.000 0.571 149 P HA -0.127 nan 4.420 nan 0.000 0.228 149 P C 0.907 178.303 177.300 0.160 0.000 1.151 149 P CA 1.085 64.287 63.100 0.170 0.000 0.770 149 P CB 0.185 31.922 31.700 0.061 0.000 0.786 150 E N -0.104 120.121 120.200 0.042 0.000 2.204 150 E HA -0.092 4.259 4.350 0.001 0.000 0.195 150 E C 1.984 178.616 176.600 0.053 0.000 0.990 150 E CA 0.775 57.196 56.400 0.035 0.000 0.821 150 E CB -0.932 28.762 29.700 -0.011 0.000 0.750 150 E HN 0.276 nan 8.360 nan 0.000 0.477 151 L N -0.860 120.379 121.223 0.028 0.000 2.217 151 L HA -0.078 4.263 4.340 0.001 0.000 0.211 151 L C 1.590 178.485 176.870 0.042 0.000 1.107 151 L CA 0.682 55.508 54.840 -0.023 0.000 0.783 151 L CB -0.165 41.794 42.059 -0.166 0.000 0.919 151 L HN 0.139 nan 8.230 nan 0.000 0.442 152 F N -0.346 119.704 119.950 0.168 0.000 2.187 152 F HA -0.135 4.392 4.527 0.001 0.000 0.295 152 F C 2.595 178.432 175.800 0.062 0.000 1.091 152 F CA 1.057 59.124 58.000 0.112 0.000 1.308 152 F CB -0.332 38.688 39.000 0.032 0.000 1.030 152 F HN 0.009 nan 8.300 nan 0.000 0.487 153 Q N -0.802 119.138 119.800 0.232 0.000 2.311 153 Q HA -0.045 4.296 4.340 0.001 0.000 0.203 153 Q C 1.014 177.064 176.000 0.083 0.000 0.954 153 Q CA 0.716 56.596 55.803 0.129 0.000 0.885 153 Q CB -0.176 28.616 28.738 0.091 0.000 0.963 153 Q HN 0.147 nan 8.270 nan 0.000 0.471 154 T N 0.083 114.681 114.554 0.074 0.000 2.916 154 T HA 0.064 4.415 4.350 0.001 0.000 0.303 154 T C 0.950 175.669 174.700 0.031 0.000 1.025 154 T CA 0.497 62.621 62.100 0.040 0.000 1.142 154 T CB 0.803 69.686 68.868 0.026 0.000 0.947 154 T HN 0.355 nan 8.240 nan 0.000 0.544 155 T N 0.522 115.082 114.554 0.009 0.000 3.043 155 T HA 0.198 4.548 4.350 0.001 0.000 0.272 155 T C 1.378 176.051 174.700 -0.046 0.000 0.990 155 T CA 0.308 62.404 62.100 -0.005 0.000 0.897 155 T CB 0.290 69.159 68.868 0.003 0.000 1.111 155 T HN 0.592 nan 8.240 nan 0.000 0.529 156 T N 0.692 115.212 114.554 -0.056 0.000 3.571 156 T HA 0.599 4.950 4.350 0.001 0.000 0.217 156 T C 0.830 175.442 174.700 -0.145 0.000 0.925 156 T CA 0.715 62.756 62.100 -0.098 0.000 1.376 156 T CB 0.130 68.955 68.868 -0.072 0.000 1.375 156 T HN 0.487 nan 8.240 nan 0.000 0.404 157 G N -1.090 107.659 108.800 -0.086 0.000 2.498 157 G HA2 0.577 4.538 3.960 0.001 0.000 0.312 157 G HA3 0.577 4.538 3.960 0.001 0.000 0.312 157 G C -0.006 174.897 174.900 0.005 0.000 1.230 157 G CA -0.240 44.827 45.100 -0.054 0.000 0.968 157 G HN 1.273 nan 8.290 nan 0.000 0.481 158 G N -1.597 107.231 108.800 0.048 0.000 2.785 158 G HA2 0.551 4.512 3.960 0.001 0.000 0.686 158 G HA3 0.551 4.512 3.960 0.001 0.000 0.686 158 G C 0.078 174.995 174.900 0.029 0.000 1.155 158 G CA -0.014 45.123 45.100 0.063 0.000 0.760 158 G HN 2.179 nan 8.290 nan 0.000 0.624 159 G N 1.051 109.868 108.800 0.028 0.000 2.619 159 G HA2 0.887 4.848 3.960 0.001 0.000 0.305 159 G HA3 0.887 4.848 3.960 0.001 0.000 0.305 159 G C -1.616 173.198 174.900 -0.143 0.000 1.330 159 G CA 0.341 45.417 45.100 -0.040 0.000 0.789 159 G HN 0.702 nan 8.290 nan 0.000 0.487 160 P HA -0.102 nan 4.420 nan 0.000 0.220 160 P C 0.886 178.022 177.300 -0.273 0.000 1.148 160 P CA 1.265 64.053 63.100 -0.520 0.000 0.803 160 P CB 0.097 31.357 31.700 -0.733 0.000 0.782 161 Y N 0.169 120.442 120.300 -0.045 0.000 2.373 161 Y HA 0.235 4.786 4.550 0.001 0.000 0.293 161 Y C 1.822 177.776 175.900 0.090 0.000 1.129 161 Y CA 1.222 59.347 58.100 0.042 0.000 1.226 161 Y CB -0.310 38.187 38.460 0.062 0.000 1.000 161 Y HN 0.055 nan 8.280 nan 0.000 0.549 162 G N -1.470 107.461 108.800 0.217 0.000 2.321 162 G HA2 0.454 4.415 3.960 0.001 0.000 0.298 162 G HA3 0.454 4.415 3.960 0.001 0.000 0.298 162 G C -1.727 173.286 174.900 0.187 0.000 1.385 162 G CA -0.681 44.544 45.100 0.207 0.000 0.856 162 G HN 0.193 nan 8.290 nan 0.000 0.584 163 A N 0.121 123.052 122.820 0.185 0.000 2.409 163 A HA 0.795 5.116 4.320 0.001 0.000 0.262 163 A C 0.850 178.574 177.584 0.232 0.000 1.113 163 A CA 0.977 53.109 52.037 0.159 0.000 0.790 163 A CB 0.013 19.061 19.000 0.080 0.000 1.046 163 A HN 2.138 nan 8.150 nan 0.000 0.496 164 T N -0.176 114.507 114.554 0.215 0.000 2.887 164 T HA 0.633 4.983 4.350 0.001 0.000 0.292 164 T C -0.755 174.106 174.700 0.268 0.000 1.087 164 T CA -0.583 61.682 62.100 0.274 0.000 1.009 164 T CB 1.353 70.458 68.868 0.395 0.000 1.203 164 T HN 0.849 nan 8.240 nan 0.000 0.518 165 H N -0.196 118.984 119.070 0.184 0.000 2.538 165 H HA 0.699 5.256 4.556 0.001 0.000 0.353 165 H C -1.463 173.990 175.328 0.209 0.000 1.109 165 H CA -0.979 55.152 56.048 0.139 0.000 1.192 165 H CB 1.350 31.162 29.762 0.084 0.000 1.555 165 H HN 0.658 nan 8.280 nan 0.000 0.518 166 L N 5.097 126.034 121.223 -0.477 0.000 2.289 166 L HA 0.679 5.020 4.340 0.001 0.000 0.285 166 L C 0.360 176.894 176.870 -0.560 0.000 1.049 166 L CA 1.256 55.906 54.840 -0.317 0.000 0.804 166 L CB 0.601 42.526 42.059 -0.222 0.000 1.195 166 L HN 1.050 nan 8.230 nan 0.000 0.428 167 G N 3.003 111.689 108.800 -0.190 0.000 2.462 167 G HA2 -0.093 3.867 3.960 0.001 0.000 0.685 167 G HA3 -0.093 3.867 3.960 0.001 0.000 0.685 167 G C -0.014 174.947 174.900 0.101 0.000 1.295 167 G CA -0.228 44.843 45.100 -0.048 0.000 0.941 167 G HN 0.648 nan 8.290 nan 0.000 0.554 168 S N 0.072 115.841 115.700 0.115 0.000 2.497 168 S HA 0.124 4.594 4.470 0.001 0.000 0.221 168 S C 1.236 175.908 174.600 0.119 0.000 1.037 168 S CA 1.106 59.370 58.200 0.106 0.000 0.920 168 S CB -0.015 63.220 63.200 0.060 0.000 0.800 168 S HN 0.929 nan 8.310 nan 0.000 0.505 169 K N 2.293 122.779 120.400 0.142 0.000 2.286 169 K HA 0.166 4.487 4.320 0.001 0.000 0.256 169 K C 0.039 176.656 176.600 0.028 0.000 0.999 169 K CA 0.157 56.499 56.287 0.092 0.000 0.908 169 K CB 0.764 33.317 32.500 0.089 0.000 0.981 169 K HN 0.123 nan 8.250 nan 0.000 0.500 170 E N 0.532 120.708 120.200 -0.041 0.000 2.170 170 E HA -0.076 4.274 4.350 0.001 0.000 0.191 170 E C -0.426 176.056 176.600 -0.196 0.000 0.981 170 E CA 0.603 56.924 56.400 -0.131 0.000 0.830 170 E CB 0.155 29.811 29.700 -0.074 0.000 0.775 170 E HN 0.578 nan 8.360 nan 0.000 0.470 171 E N 1.351 121.496 120.200 -0.091 0.000 2.351 171 E HA 0.055 4.405 4.350 0.001 0.000 0.266 171 E C -0.601 175.976 176.600 -0.039 0.000 1.031 171 E CA 0.234 56.601 56.400 -0.055 0.000 0.911 171 E CB 0.416 30.117 29.700 0.002 0.000 0.986 171 E HN 0.111 nan 8.360 nan 0.000 0.446 172 L N 3.130 124.318 121.223 -0.059 0.000 2.375 172 L HA 0.287 4.628 4.340 0.001 0.000 0.271 172 L C 0.449 177.362 176.870 0.070 0.000 1.107 172 L CA -0.826 54.036 54.840 0.037 0.000 0.806 172 L CB 0.608 42.664 42.059 -0.005 0.000 1.146 172 L HN 0.563 nan 8.230 nan 0.000 0.447 173 D N -0.619 119.845 120.400 0.106 0.000 2.432 173 D HA 0.060 4.700 4.640 0.001 0.000 0.258 173 D C 0.730 177.056 176.300 0.043 0.000 1.146 173 D CA -0.716 53.321 54.000 0.062 0.000 1.015 173 D CB 0.874 41.707 40.800 0.056 0.000 1.107 173 D HN 0.591 nan 8.370 nan 0.000 0.529 174 E N -0.633 119.584 120.200 0.029 0.000 2.085 174 E HA -0.235 4.116 4.350 0.001 0.000 0.194 174 E C 1.830 178.443 176.600 0.023 0.000 0.994 174 E CA 1.227 57.640 56.400 0.021 0.000 0.801 174 E CB 0.020 29.729 29.700 0.016 0.000 0.743 174 E HN 0.475 nan 8.360 nan 0.000 0.453 175 M N 0.412 120.028 119.600 0.026 0.000 2.086 175 M HA -0.165 4.316 4.480 0.001 0.000 0.261 175 M C 2.025 178.345 176.300 0.034 0.000 1.067 175 M CA 1.579 56.895 55.300 0.026 0.000 1.116 175 M CB -0.932 31.683 32.600 0.025 0.000 1.348 175 M HN 0.140 nan 8.290 nan 0.000 0.407 176 E N -0.356 119.873 120.200 0.048 0.000 2.110 176 E HA -0.179 4.172 4.350 0.001 0.000 0.193 176 E C 2.209 178.836 176.600 0.044 0.000 0.988 176 E CA 0.966 57.404 56.400 0.065 0.000 0.804 176 E CB -0.113 29.657 29.700 0.116 0.000 0.745 176 E HN 0.461 nan 8.360 nan 0.000 0.458 177 R N 0.756 121.274 120.500 0.030 0.000 2.092 177 R HA -0.058 4.283 4.340 0.001 0.000 0.231 177 R C 2.215 178.522 176.300 0.013 0.000 1.119 177 R CA 0.987 57.091 56.100 0.008 0.000 0.970 177 R CB -0.009 30.292 30.300 0.002 0.000 0.864 177 R HN 0.032 nan 8.270 nan 0.000 0.440 178 K N 0.331 120.745 120.400 0.023 0.000 2.097 178 K HA -0.050 4.271 4.320 0.001 0.000 0.205 178 K C 2.021 178.659 176.600 0.064 0.000 1.050 178 K CA 1.042 57.349 56.287 0.033 0.000 0.938 178 K CB 0.007 32.517 32.500 0.017 0.000 0.718 178 K HN 0.140 nan 8.250 nan 0.000 0.442 179 I N 0.770 121.375 120.570 0.058 0.000 2.286 179 I HA -0.230 3.940 4.170 0.001 0.000 0.245 179 I C 2.431 178.609 176.117 0.101 0.000 1.104 179 I CA 0.876 62.234 61.300 0.095 0.000 1.397 179 I CB -0.259 37.779 38.000 0.064 0.000 1.072 179 I HN 0.120 nan 8.210 nan 0.000 0.417 180 A N 0.649 123.489 122.820 0.032 0.000 1.902 180 A HA -0.195 4.126 4.320 0.001 0.000 0.217 180 A C 2.396 179.949 177.584 -0.052 0.000 1.181 180 A CA 1.380 53.389 52.037 -0.046 0.000 0.623 180 A CB -0.542 18.403 19.000 -0.090 0.000 0.818 180 A HN 0.276 nan 8.150 nan 0.000 0.443 181 R N -2.140 118.358 120.500 -0.003 0.000 2.120 181 R HA -0.113 4.228 4.340 0.001 0.000 0.234 181 R C 1.898 178.230 176.300 0.053 0.000 1.123 181 R CA 1.543 57.647 56.100 0.007 0.000 0.975 181 R CB -0.361 29.954 30.300 0.025 0.000 0.866 181 R HN 0.613 nan 8.270 nan 0.000 0.446 182 F N 1.424 121.345 119.950 -0.048 0.000 2.259 182 F HA -0.129 4.399 4.527 0.001 0.000 0.298 182 F C 2.404 178.175 175.800 -0.048 0.000 1.088 182 F CA 1.341 59.318 58.000 -0.038 0.000 1.358 182 F CB -0.151 38.834 39.000 -0.026 0.000 1.040 182 F HN -0.049 nan 8.300 nan 0.000 0.505 183 Q N -0.072 119.645 119.800 -0.138 0.000 2.119 183 Q HA -0.082 4.259 4.340 0.001 0.000 0.201 183 Q C 2.408 178.268 176.000 -0.234 0.000 0.972 183 Q CA 1.650 57.320 55.803 -0.221 0.000 0.847 183 Q CB -0.653 28.018 28.738 -0.111 0.000 0.903 183 Q HN 0.500 nan 8.270 nan 0.000 0.433 184 G N 0.946 109.635 108.800 -0.185 0.000 2.422 184 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 184 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 184 G C 1.372 176.176 174.900 -0.161 0.000 1.146 184 G CA 0.834 45.840 45.100 -0.157 0.000 0.769 184 G HN 0.301 nan 8.290 nan 0.000 0.547 185 K N 0.047 120.337 120.400 -0.184 0.000 2.057 185 K HA -0.035 4.286 4.320 0.001 0.000 0.206 185 K C 2.681 179.128 176.600 -0.256 0.000 1.050 185 K CA 0.548 56.727 56.287 -0.180 0.000 0.935 185 K CB -0.115 32.312 32.500 -0.121 0.000 0.715 185 K HN 0.068 nan 8.250 nan 0.000 0.439 186 R N 0.604 120.852 120.500 -0.421 0.000 2.062 186 R HA -0.116 4.224 4.340 0.001 0.000 0.231 186 R C 2.366 178.532 176.300 -0.223 0.000 1.136 186 R CA 1.126 56.994 56.100 -0.388 0.000 0.948 186 R CB -0.672 29.305 30.300 -0.539 0.000 0.845 186 R HN 0.261 nan 8.270 nan 0.000 0.430 187 I N 1.080 121.533 120.570 -0.195 0.000 2.361 187 I HA -0.227 3.944 4.170 0.001 0.000 0.251 187 I C 1.694 177.738 176.117 -0.122 0.000 1.133 187 I CA 1.673 62.891 61.300 -0.137 0.000 1.413 187 I CB -0.279 37.651 38.000 -0.116 0.000 1.073 187 I HN 0.100 nan 8.210 nan 0.000 0.424 188 T N 0.047 114.526 114.554 -0.126 0.000 2.777 188 T HA -0.147 4.204 4.350 0.001 0.000 0.266 188 T C 1.756 176.399 174.700 -0.096 0.000 1.040 188 T CA 1.605 63.640 62.100 -0.107 0.000 1.141 188 T CB -0.259 68.552 68.868 -0.095 0.000 0.868 188 T HN 0.451 nan 8.240 nan 0.000 0.444 189 E N 0.462 120.603 120.200 -0.099 0.000 2.085 189 E HA -0.102 4.249 4.350 0.001 0.000 0.194 189 E C 2.323 178.881 176.600 -0.070 0.000 0.994 189 E CA 1.045 57.398 56.400 -0.078 0.000 0.801 189 E CB -0.181 29.472 29.700 -0.079 0.000 0.743 189 E HN 0.267 nan 8.360 nan 0.000 0.453 190 V N 1.040 120.906 119.914 -0.080 0.000 2.379 190 V HA -0.188 3.933 4.120 0.001 0.000 0.245 190 V C 2.270 178.325 176.094 -0.065 0.000 1.044 190 V CA 1.615 63.876 62.300 -0.066 0.000 1.036 190 V CB -0.610 31.172 31.823 -0.069 0.000 0.664 190 V HN 0.293 nan 8.190 nan 0.000 0.453 191 A N -0.085 122.687 122.820 -0.079 0.000 1.933 191 A HA -0.243 4.078 4.320 0.001 0.000 0.218 191 A C 2.343 179.877 177.584 -0.084 0.000 1.175 191 A CA 2.082 54.066 52.037 -0.088 0.000 0.628 191 A CB -0.463 18.465 19.000 -0.120 0.000 0.814 191 A HN 0.502 nan 8.150 nan 0.000 0.444 192 K N -0.318 120.035 120.400 -0.078 0.000 2.097 192 K HA -0.087 4.234 4.320 0.001 0.000 0.206 192 K C 2.103 178.672 176.600 -0.052 0.000 1.049 192 K CA 1.154 57.401 56.287 -0.067 0.000 0.933 192 K CB -0.285 32.180 32.500 -0.059 0.000 0.717 192 K HN 0.386 nan 8.250 nan 0.000 0.442 193 A N 1.087 123.879 122.820 -0.046 0.000 1.930 193 A HA -0.096 4.225 4.320 0.001 0.000 0.217 193 A C 1.922 179.487 177.584 -0.031 0.000 1.175 193 A CA 1.051 53.068 52.037 -0.035 0.000 0.627 193 A CB -0.290 18.691 19.000 -0.031 0.000 0.815 193 A HN 0.246 nan 8.150 nan 0.000 0.443 194 I N -0.271 120.277 120.570 -0.036 0.000 2.480 194 I HA -0.093 4.078 4.170 0.001 0.000 0.251 194 I C 2.283 178.383 176.117 -0.029 0.000 1.124 194 I CA 1.480 62.762 61.300 -0.029 0.000 1.444 194 I CB -1.090 36.893 38.000 -0.029 0.000 1.098 194 I HN 0.434 nan 8.210 nan 0.000 0.428 195 K N 0.662 121.035 120.400 -0.044 0.000 1.980 195 K HA -0.120 4.201 4.320 0.001 0.000 0.208 195 K C 2.313 178.889 176.600 -0.040 0.000 1.043 195 K CA 1.827 58.084 56.287 -0.050 0.000 0.938 195 K CB 0.094 32.547 32.500 -0.079 0.000 0.724 195 K HN 0.260 nan 8.250 nan 0.000 0.438 196 c N 0.504 119.080 118.600 -0.041 0.000 2.541 196 c HA 0.183 4.754 4.570 0.001 0.000 0.284 196 c C 2.115 176.190 174.090 -0.024 0.000 1.341 196 c CA -0.865 55.444 56.329 -0.034 0.000 1.732 196 c CB -0.327 42.161 42.510 -0.037 0.000 2.126 196 c HN 0.634 nan 8.230 nan 0.000 0.505 197 C N 0.000 119.286 119.300 -0.024 0.000 2.653 197 C HA 0.000 4.461 4.460 0.001 0.000 0.325 197 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 197 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 197 C HN 0.000 nan 8.230 nan 0.000 0.568