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 2i3s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIVQIEQAP KDYISDIKII PSKSLLLITS WDGSLTVYKF DIQAKNVDLL DATA SEQUENCE QSLRYKHPLL CCNFIDNTDL QIYVGTVQGE ILKVDLIGSP SFQALTNNEA DATA SEQUENCE NLGICRICKY GDDKLIAASW DGLIEVIDPR NYGDGVIAVK NLNSXXXXXK DATA SEQUENCE NKIFTMDTNS SRLIVGMNNS QVQWFRLPLC EDDNGTIEES GLKYQIRDVA DATA SEQUENCE LLPKEQEGYA CSSIDGRVAV EFFDDXXXXX XXSKRFAFRC HRLNLKDTNL DATA SEQUENCE AYPVNSIEFS PRHKFLYTAG SDGIISCWNL QTRKKIKNFA KFNEDSVVKI DATA SEQUENCE ACSDNILCLA TSDDTFKTNA AIDQTIELNA SSIYIIFDYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.414 176.300 0.189 0.000 1.140 1 M CA 0.000 55.411 55.300 0.185 0.000 0.988 1 M CB 0.000 32.702 32.600 0.169 0.000 1.302 2 Q N 4.184 124.132 119.800 0.246 0.000 2.315 2 Q HA 0.633 4.948 4.340 -0.042 0.000 0.273 2 Q C -1.823 174.348 176.000 0.286 0.000 1.053 2 Q CA -0.672 55.271 55.803 0.232 0.000 0.817 2 Q CB 2.418 31.269 28.738 0.189 0.000 1.326 2 Q HN 0.731 nan 8.270 nan 0.000 0.423 3 I N 3.447 124.158 120.570 0.235 0.000 2.312 3 I HA 0.322 4.467 4.170 -0.042 0.000 0.290 3 I C -0.434 175.828 176.117 0.241 0.000 1.008 3 I CA -0.368 61.072 61.300 0.233 0.000 1.226 3 I CB 1.533 39.676 38.000 0.238 0.000 1.371 3 I HN 0.383 nan 8.210 nan 0.000 0.468 4 V N 7.052 127.110 119.914 0.241 0.000 2.555 4 V HA 0.526 4.621 4.120 -0.042 0.000 0.302 4 V C -0.478 175.696 176.094 0.133 0.000 1.038 4 V CA -0.383 62.039 62.300 0.202 0.000 0.887 4 V CB 1.767 33.738 31.823 0.246 0.000 0.991 4 V HN 0.834 nan 8.190 nan 0.000 0.434 5 Q N 4.529 124.369 119.800 0.066 0.000 2.230 5 Q HA 0.453 4.768 4.340 -0.042 0.000 0.248 5 Q C -0.698 175.190 176.000 -0.187 0.000 0.915 5 Q CA -0.889 54.813 55.803 -0.169 0.000 0.900 5 Q CB 1.532 30.116 28.738 -0.257 0.000 1.229 5 Q HN 0.746 nan 8.270 nan 0.000 0.439 6 I N 3.923 124.306 120.570 -0.311 0.000 2.471 6 I HA -0.054 4.091 4.170 -0.042 0.000 0.286 6 I C 1.387 177.411 176.117 -0.155 0.000 1.079 6 I CA 0.509 61.663 61.300 -0.242 0.000 1.398 6 I CB 1.017 38.791 38.000 -0.378 0.000 1.403 6 I HN 0.858 nan 8.210 nan 0.000 0.530 7 E N 3.873 124.039 120.200 -0.056 0.000 2.023 7 E HA -0.195 4.130 4.350 -0.042 0.000 0.196 7 E C 0.530 177.129 176.600 -0.002 0.000 1.003 7 E CA 1.450 57.838 56.400 -0.019 0.000 0.809 7 E CB 0.242 29.954 29.700 0.020 0.000 0.755 7 E HN 0.488 nan 8.360 nan 0.000 0.449 8 Q N -0.276 119.555 119.800 0.052 0.000 2.381 8 Q HA 0.499 4.814 4.340 -0.042 0.000 0.263 8 Q C -1.556 174.520 176.000 0.128 0.000 1.030 8 Q CA -0.376 55.470 55.803 0.071 0.000 0.772 8 Q CB 1.594 30.378 28.738 0.076 0.000 1.232 8 Q HN 0.124 nan 8.270 nan 0.000 0.476 9 A N 4.680 127.543 122.820 0.070 0.000 2.380 9 A HA 0.891 5.186 4.320 -0.042 0.000 0.315 9 A C -2.512 175.120 177.584 0.081 0.000 1.101 9 A CA -1.788 50.307 52.037 0.096 0.000 0.771 9 A CB 0.676 19.671 19.000 -0.010 0.000 1.287 9 A HN 0.658 nan 8.150 nan 0.000 0.436 10 P HA 0.098 nan 4.420 nan 0.000 0.266 10 P C 0.269 177.614 177.300 0.073 0.000 1.193 10 P CA 0.138 63.294 63.100 0.093 0.000 0.770 10 P CB 0.567 32.338 31.700 0.118 0.000 0.836 11 K N 0.420 120.863 120.400 0.072 0.000 2.262 11 K HA 0.006 4.301 4.320 -0.042 0.000 0.200 11 K C 0.837 177.485 176.600 0.080 0.000 1.049 11 K CA 0.446 56.770 56.287 0.062 0.000 0.979 11 K CB 0.039 32.570 32.500 0.053 0.000 0.773 11 K HN 0.556 nan 8.250 nan 0.000 0.474 12 D N -0.240 120.230 120.400 0.115 0.000 2.414 12 D HA -0.055 4.560 4.640 -0.042 0.000 0.251 12 D C -0.629 175.790 176.300 0.197 0.000 1.252 12 D CA -0.251 53.843 54.000 0.157 0.000 0.999 12 D CB 0.365 41.291 40.800 0.210 0.000 1.093 12 D HN -0.138 nan 8.370 nan 0.000 0.515 13 Y N 0.815 121.148 120.300 0.055 0.000 2.805 13 Y HA -0.018 4.507 4.550 -0.042 0.000 0.331 13 Y C 0.187 176.216 175.900 0.214 0.000 1.241 13 Y CA 0.194 58.314 58.100 0.032 0.000 1.546 13 Y CB 0.169 38.447 38.460 -0.303 0.000 1.248 13 Y HN 0.094 nan 8.280 nan 0.000 0.559 14 I N 6.884 127.499 120.570 0.074 0.000 2.337 14 I HA 0.003 4.148 4.170 -0.042 0.000 0.291 14 I C 1.185 177.480 176.117 0.297 0.000 1.046 14 I CA 0.100 61.500 61.300 0.166 0.000 1.324 14 I CB 0.779 38.790 38.000 0.018 0.000 1.409 14 I HN 0.820 nan 8.210 nan 0.000 0.494 15 S N 3.521 119.483 115.700 0.436 0.000 2.439 15 S HA 0.084 4.530 4.470 -0.042 0.000 0.224 15 S C 0.472 175.223 174.600 0.251 0.000 1.029 15 S CA 0.113 58.582 58.200 0.449 0.000 0.946 15 S CB 0.382 63.807 63.200 0.375 0.000 0.797 15 S HN 0.686 nan 8.310 nan 0.000 0.504 16 D N -0.741 119.761 120.400 0.170 0.000 2.623 16 D HA 0.578 5.193 4.640 -0.042 0.000 0.241 16 D C -1.867 174.492 176.300 0.098 0.000 1.241 16 D CA -0.587 53.486 54.000 0.122 0.000 0.788 16 D CB 1.707 42.572 40.800 0.108 0.000 1.413 16 D HN 0.227 nan 8.370 nan 0.000 0.429 17 I N 1.472 122.090 120.570 0.080 0.000 2.571 17 I HA 0.374 4.519 4.170 -0.042 0.000 0.289 17 I C -0.816 175.356 176.117 0.091 0.000 1.115 17 I CA -0.789 60.551 61.300 0.067 0.000 1.045 17 I CB 2.106 40.108 38.000 0.005 0.000 1.238 17 I HN -0.005 nan 8.210 nan 0.000 0.424 18 K N 6.085 126.562 120.400 0.129 0.000 2.443 18 K HA 0.678 4.973 4.320 -0.042 0.000 0.252 18 K C -1.239 175.472 176.600 0.186 0.000 0.933 18 K CA -0.315 56.094 56.287 0.204 0.000 0.792 18 K CB 2.061 34.753 32.500 0.320 0.000 1.185 18 K HN 0.450 nan 8.250 nan 0.000 0.425 19 I N 4.687 125.381 120.570 0.207 0.000 2.354 19 I HA 0.429 4.575 4.170 -0.042 0.000 0.292 19 I C -0.223 176.002 176.117 0.180 0.000 0.989 19 I CA -0.733 60.674 61.300 0.179 0.000 1.188 19 I CB 1.276 39.360 38.000 0.139 0.000 1.342 19 I HN 0.390 nan 8.210 nan 0.000 0.457 20 I N 8.487 129.065 120.570 0.013 0.000 2.361 20 I HA 0.222 4.367 4.170 -0.042 0.000 0.282 20 I C -1.385 174.737 176.117 0.008 0.000 1.075 20 I CA -1.557 59.655 61.300 -0.147 0.000 1.205 20 I CB 0.984 38.685 38.000 -0.498 0.000 1.406 20 I HN 0.401 nan 8.210 nan 0.000 0.481 21 P HA -0.114 nan 4.420 nan 0.000 0.218 21 P C 1.294 178.621 177.300 0.045 0.000 1.149 21 P CA 1.156 64.340 63.100 0.140 0.000 0.817 21 P CB 0.356 32.159 31.700 0.172 0.000 0.785 22 S N -0.086 115.630 115.700 0.027 0.000 2.474 22 S HA -0.034 4.411 4.470 -0.042 0.000 0.235 22 S C 1.374 175.941 174.600 -0.055 0.000 0.997 22 S CA 1.051 59.252 58.200 0.001 0.000 0.949 22 S CB -0.260 62.952 63.200 0.020 0.000 0.766 22 S HN 0.261 nan 8.310 nan 0.000 0.517 23 K N -0.026 120.307 120.400 -0.111 0.000 2.477 23 K HA 0.339 4.634 4.320 -0.042 0.000 0.208 23 K C 0.165 176.597 176.600 -0.280 0.000 1.117 23 K CA -0.002 56.189 56.287 -0.160 0.000 1.039 23 K CB 0.557 32.965 32.500 -0.153 0.000 0.937 23 K HN 0.075 nan 8.250 nan 0.000 0.570 24 S N 1.279 116.748 115.700 -0.386 0.000 3.631 24 S HA -0.155 4.290 4.470 -0.042 0.000 0.366 24 S C -0.106 173.990 174.600 -0.840 0.000 0.993 24 S CA 0.437 58.013 58.200 -1.040 0.000 1.167 24 S CB -1.514 61.012 63.200 -1.123 0.000 0.909 24 S HN 0.292 nan 8.310 nan 0.000 0.478 25 L N 0.661 121.709 121.223 -0.293 0.000 2.334 25 L HA 0.653 4.968 4.340 -0.042 0.000 0.276 25 L C 0.128 177.068 176.870 0.118 0.000 1.014 25 L CA -0.705 54.083 54.840 -0.086 0.000 0.815 25 L CB 1.419 43.392 42.059 -0.144 0.000 1.268 25 L HN 0.181 nan 8.230 nan 0.000 0.428 26 L N 4.307 125.651 121.223 0.203 0.000 2.325 26 L HA 0.497 4.812 4.340 -0.042 0.000 0.281 26 L C -0.754 176.226 176.870 0.185 0.000 1.004 26 L CA -0.416 54.557 54.840 0.222 0.000 0.823 26 L CB 1.752 43.966 42.059 0.259 0.000 1.236 26 L HN 0.432 nan 8.230 nan 0.000 0.415 27 L N 5.622 126.921 121.223 0.127 0.000 2.262 27 L HA 0.546 4.861 4.340 -0.042 0.000 0.288 27 L C -0.471 176.484 176.870 0.142 0.000 1.035 27 L CA -0.244 54.665 54.840 0.114 0.000 0.820 27 L CB 1.332 43.450 42.059 0.098 0.000 1.204 27 L HN 0.512 nan 8.230 nan 0.000 0.424 28 I N 2.686 123.352 120.570 0.160 0.000 2.465 28 I HA 0.386 4.532 4.170 -0.042 0.000 0.291 28 I C 0.165 176.365 176.117 0.139 0.000 1.014 28 I CA -0.406 60.989 61.300 0.159 0.000 1.093 28 I CB 2.450 40.580 38.000 0.215 0.000 1.267 28 I HN 0.538 nan 8.210 nan 0.000 0.431 29 T N 1.366 115.999 114.554 0.130 0.000 2.918 29 T HA 0.684 5.009 4.350 -0.042 0.000 0.286 29 T C -0.411 174.382 174.700 0.156 0.000 1.026 29 T CA -0.793 61.380 62.100 0.121 0.000 1.031 29 T CB 2.072 70.992 68.868 0.086 0.000 1.046 29 T HN 0.515 nan 8.240 nan 0.000 0.479 30 S N -0.191 115.602 115.700 0.154 0.000 2.588 30 S HA 0.414 4.859 4.470 -0.042 0.000 0.275 30 S C -0.690 174.050 174.600 0.234 0.000 1.130 30 S CA -0.834 57.513 58.200 0.245 0.000 0.855 30 S CB 0.897 64.224 63.200 0.211 0.000 1.116 30 S HN 0.802 nan 8.310 nan 0.000 0.472 31 W N 1.660 123.038 121.300 0.130 0.000 2.721 31 W HA 0.060 4.697 4.660 -0.037 0.000 0.245 31 W C 1.605 178.165 176.519 0.068 0.000 1.276 31 W CA 0.808 58.208 57.345 0.091 0.000 1.342 31 W CB -0.192 29.318 29.460 0.084 0.000 1.135 31 W HN 0.839 nan 8.180 nan 0.000 0.654 32 D N -1.202 119.347 120.400 0.249 0.000 2.363 32 D HA 0.062 4.677 4.640 -0.042 0.000 0.226 32 D C 1.837 178.196 176.300 0.097 0.000 1.020 32 D CA 0.904 54.998 54.000 0.156 0.000 0.892 32 D CB -0.590 40.287 40.800 0.128 0.000 0.900 32 D HN 0.133 nan 8.370 nan 0.000 0.531 33 G N 0.023 108.871 108.800 0.080 0.000 2.136 33 G HA2 -0.233 3.702 3.960 -0.042 0.000 0.242 33 G HA3 -0.233 3.702 3.960 -0.042 0.000 0.242 33 G C 0.181 175.103 174.900 0.037 0.000 0.989 33 G CA 0.372 45.489 45.100 0.029 0.000 0.682 33 G HN 0.882 nan 8.290 nan 0.000 0.522 34 S N -0.864 114.882 115.700 0.078 0.000 2.549 34 S HA 0.807 5.252 4.470 -0.042 0.000 0.297 34 S C -0.460 174.218 174.600 0.129 0.000 1.115 34 S CA -0.777 57.489 58.200 0.110 0.000 1.059 34 S CB 2.462 65.719 63.200 0.096 0.000 1.046 34 S HN 1.498 nan 8.310 nan 0.000 0.506 35 L N 2.815 124.142 121.223 0.173 0.000 2.316 35 L HA 0.621 4.936 4.340 -0.042 0.000 0.280 35 L C -0.616 176.291 176.870 0.062 0.000 1.006 35 L CA 0.167 55.094 54.840 0.144 0.000 0.836 35 L CB 1.357 43.541 42.059 0.208 0.000 1.221 35 L HN 0.880 nan 8.230 nan 0.000 0.418 36 T N 4.301 118.873 114.554 0.030 0.000 2.824 36 T HA 0.677 5.002 4.350 -0.042 0.000 0.280 36 T C -0.607 174.003 174.700 -0.149 0.000 0.995 36 T CA -0.452 61.587 62.100 -0.102 0.000 1.009 36 T CB 1.711 70.518 68.868 -0.101 0.000 0.955 36 T HN 0.342 nan 8.240 nan 0.000 0.452 37 V N 3.679 123.413 119.914 -0.299 0.000 2.495 37 V HA 0.550 4.645 4.120 -0.042 0.000 0.298 37 V C -1.264 174.619 176.094 -0.352 0.000 1.031 37 V CA -0.847 61.330 62.300 -0.205 0.000 0.871 37 V CB 0.976 32.716 31.823 -0.140 0.000 0.988 37 V HN 0.820 nan 8.190 nan 0.000 0.432 38 Y N 2.548 122.856 120.300 0.012 0.000 2.570 38 Y HA 0.744 5.269 4.550 -0.042 0.000 0.345 38 Y C -0.038 175.880 175.900 0.029 0.000 1.014 38 Y CA -1.161 56.959 58.100 0.033 0.000 1.063 38 Y CB 2.058 40.557 38.460 0.066 0.000 1.272 38 Y HN 0.482 nan 8.280 nan 0.000 0.477 39 K N 2.203 122.723 120.400 0.200 0.000 2.376 39 K HA 0.594 4.889 4.320 -0.042 0.000 0.257 39 K C -1.798 174.890 176.600 0.146 0.000 0.939 39 K CA -0.558 55.759 56.287 0.049 0.000 0.809 39 K CB 0.617 33.112 32.500 -0.008 0.000 1.121 39 K HN 0.477 nan 8.250 nan 0.000 0.425 40 F N 0.457 120.472 119.950 0.107 0.000 2.561 40 F HA 0.655 5.157 4.527 -0.043 0.000 0.321 40 F C -0.830 175.069 175.800 0.165 0.000 1.065 40 F CA -1.201 56.895 58.000 0.161 0.000 0.934 40 F CB 1.640 40.742 39.000 0.170 0.000 1.215 40 F HN 0.361 nan 8.300 nan 0.000 0.471 41 D N 3.313 123.975 120.400 0.437 0.000 2.425 41 D HA 0.287 4.902 4.640 -0.042 0.000 0.240 41 D C 0.946 177.407 176.300 0.267 0.000 1.080 41 D CA -0.567 53.580 54.000 0.245 0.000 0.836 41 D CB 1.361 42.211 40.800 0.083 0.000 1.125 41 D HN 0.723 nan 8.370 nan 0.000 0.525 42 I N 0.485 121.267 120.570 0.353 0.000 2.830 42 I HA -0.114 4.031 4.170 -0.042 0.000 0.263 42 I C 1.169 177.282 176.117 -0.006 0.000 1.230 42 I CA 0.531 61.999 61.300 0.280 0.000 1.480 42 I CB 0.081 38.301 38.000 0.366 0.000 1.095 42 I HN 0.178 nan 8.210 nan 0.000 0.455 43 Q N 1.902 121.695 119.800 -0.012 0.000 2.165 43 Q HA 0.183 4.498 4.340 -0.042 0.000 0.197 43 Q C 2.373 178.308 176.000 -0.109 0.000 0.952 43 Q CA 1.627 57.403 55.803 -0.045 0.000 0.848 43 Q CB -0.155 28.579 28.738 -0.007 0.000 0.931 43 Q HN 0.641 nan 8.270 nan 0.000 0.470 44 A N 0.674 123.426 122.820 -0.114 0.000 2.208 44 A HA 0.034 4.329 4.320 -0.042 0.000 0.209 44 A C 0.298 177.742 177.584 -0.234 0.000 1.161 44 A CA 0.199 52.163 52.037 -0.122 0.000 0.782 44 A CB 0.056 19.021 19.000 -0.057 0.000 0.816 44 A HN 0.204 nan 8.150 nan 0.000 0.477 45 K N 0.314 120.409 120.400 -0.507 0.000 3.077 45 K HA -0.164 4.131 4.320 -0.042 0.000 0.264 45 K C -0.237 176.113 176.600 -0.416 0.000 1.008 45 K CA 1.109 56.777 56.287 -1.032 0.000 0.740 45 K CB -1.758 30.346 32.500 -0.660 0.000 1.273 45 K HN 0.950 nan 8.250 nan 0.000 0.477 46 N N -1.531 117.098 118.700 -0.118 0.000 2.509 46 N HA 0.722 5.437 4.740 -0.042 0.000 0.280 46 N C -1.237 174.424 175.510 0.253 0.000 1.306 46 N CA -0.677 52.432 53.050 0.098 0.000 0.782 46 N CB 2.327 40.842 38.487 0.046 0.000 1.493 46 N HN -0.028 nan 8.380 nan 0.000 0.498 47 V N -0.486 119.553 119.914 0.209 0.000 3.048 47 V HA 0.488 4.583 4.120 -0.042 0.000 0.303 47 V C -1.969 174.230 176.094 0.175 0.000 1.214 47 V CA -0.606 61.833 62.300 0.231 0.000 0.984 47 V CB 2.164 34.117 31.823 0.215 0.000 1.054 47 V HN 0.858 nan 8.190 nan 0.000 0.430 48 D N 3.624 124.142 120.400 0.197 0.000 2.601 48 D HA 0.366 4.982 4.640 -0.042 0.000 0.230 48 D C -1.159 175.279 176.300 0.231 0.000 1.106 48 D CA -0.412 53.691 54.000 0.172 0.000 0.873 48 D CB 2.714 43.572 40.800 0.096 0.000 1.515 48 D HN 0.515 nan 8.370 nan 0.000 0.468 49 L N 2.282 123.606 121.223 0.169 0.000 2.342 49 L HA 0.111 4.426 4.340 -0.042 0.000 0.285 49 L C 0.199 177.024 176.870 -0.075 0.000 1.095 49 L CA -0.001 54.848 54.840 0.015 0.000 0.843 49 L CB 0.068 42.138 42.059 0.018 0.000 1.201 49 L HN 0.335 nan 8.230 nan 0.000 0.445 50 L N 3.711 124.852 121.223 -0.136 0.000 2.013 50 L HA 0.146 4.461 4.340 -0.042 0.000 0.204 50 L C 0.927 177.723 176.870 -0.123 0.000 1.081 50 L CA 1.393 56.169 54.840 -0.107 0.000 0.751 50 L CB -0.594 41.405 42.059 -0.101 0.000 0.901 50 L HN 0.866 nan 8.230 nan 0.000 0.440 51 Q N -2.471 117.228 119.800 -0.168 0.000 2.482 51 Q HA 0.608 4.923 4.340 -0.042 0.000 0.286 51 Q C -1.484 174.426 176.000 -0.149 0.000 1.007 51 Q CA -0.738 54.984 55.803 -0.134 0.000 0.801 51 Q CB 1.885 30.561 28.738 -0.103 0.000 1.455 51 Q HN -0.042 nan 8.270 nan 0.000 0.398 52 S N 1.312 116.956 115.700 -0.093 0.000 2.647 52 S HA 0.558 5.003 4.470 -0.042 0.000 0.300 52 S C -0.939 173.663 174.600 0.003 0.000 1.129 52 S CA -0.655 57.514 58.200 -0.053 0.000 1.029 52 S CB 0.765 63.940 63.200 -0.041 0.000 1.007 52 S HN 0.468 nan 8.310 nan 0.000 0.484 53 L N 3.129 124.384 121.223 0.054 0.000 2.313 53 L HA 0.608 4.923 4.340 -0.042 0.000 0.283 53 L C 0.128 177.191 176.870 0.321 0.000 1.013 53 L CA -0.623 54.304 54.840 0.145 0.000 0.816 53 L CB 1.554 43.620 42.059 0.013 0.000 1.236 53 L HN 0.454 nan 8.230 nan 0.000 0.419 54 R N 2.234 122.909 120.500 0.290 0.000 2.387 54 R HA 0.394 4.709 4.340 -0.042 0.000 0.314 54 R C -1.483 174.886 176.300 0.114 0.000 0.958 54 R CA -0.507 55.703 56.100 0.184 0.000 0.846 54 R CB 1.372 31.721 30.300 0.081 0.000 1.147 54 R HN 0.477 nan 8.270 nan 0.000 0.447 55 Y N 2.975 123.083 120.300 -0.321 0.000 2.488 55 Y HA 0.164 4.691 4.550 -0.039 0.000 0.325 55 Y C 1.019 176.726 175.900 -0.322 0.000 1.204 55 Y CA -0.553 57.203 58.100 -0.574 0.000 1.229 55 Y CB 1.455 39.258 38.460 -1.096 0.000 1.274 55 Y HN 0.620 nan 8.280 nan 0.000 0.493 56 K N 0.579 120.349 120.400 -1.050 0.000 2.362 56 K HA -0.038 4.257 4.320 -0.042 0.000 0.200 56 K C -0.619 175.716 176.600 -0.441 0.000 1.046 56 K CA 1.356 57.202 56.287 -0.735 0.000 0.952 56 K CB -0.244 31.692 32.500 -0.940 0.000 0.753 56 K HN 0.690 nan 8.250 nan 0.000 0.466 57 H N 0.335 119.306 119.070 -0.166 0.000 2.690 57 H HA 0.324 4.854 4.556 -0.043 0.000 0.368 57 H C -2.647 172.660 175.328 -0.036 0.000 1.150 57 H CA -2.963 53.067 56.048 -0.031 0.000 1.174 57 H CB 1.959 31.741 29.762 0.032 0.000 1.684 57 H HN -0.117 nan 8.280 nan 0.000 0.538 58 P HA -0.074 nan 4.420 nan 0.000 0.264 58 P C -0.671 176.457 177.300 -0.287 0.000 1.183 58 P CA 0.538 63.543 63.100 -0.159 0.000 0.763 58 P CB 0.556 32.061 31.700 -0.325 0.000 0.807 59 L N 4.091 125.167 121.223 -0.245 0.000 2.289 59 L HA 0.290 4.605 4.340 -0.042 0.000 0.285 59 L C 1.396 178.079 176.870 -0.311 0.000 1.049 59 L CA -0.396 54.304 54.840 -0.232 0.000 0.804 59 L CB 0.911 42.910 42.059 -0.100 0.000 1.195 59 L HN 0.384 nan 8.230 nan 0.000 0.428 60 L N 2.518 123.554 121.223 -0.310 0.000 2.515 60 L HA 0.187 4.503 4.340 -0.042 0.000 0.223 60 L C 0.422 177.249 176.870 -0.072 0.000 1.079 60 L CA 0.131 54.822 54.840 -0.248 0.000 0.857 60 L CB 0.439 42.277 42.059 -0.368 0.000 1.050 60 L HN 0.790 nan 8.230 nan 0.000 0.476 61 C N -2.682 116.578 119.300 -0.067 0.000 3.295 61 C HA 0.756 5.191 4.460 -0.042 0.000 0.341 61 C C -0.691 174.313 174.990 0.023 0.000 1.418 61 C CA -1.568 57.448 59.018 -0.003 0.000 1.240 61 C CB 1.254 28.979 27.740 -0.025 0.000 1.562 61 C HN 0.411 nan 8.230 nan 0.000 0.457 62 C N 0.916 120.253 119.300 0.061 0.000 3.292 62 C HA 0.940 5.375 4.460 -0.042 0.000 0.338 62 C C -1.369 173.699 174.990 0.130 0.000 1.323 62 C CA -0.106 58.974 59.018 0.105 0.000 1.232 62 C CB 1.070 28.887 27.740 0.128 0.000 1.517 62 C HN 1.425 nan 8.230 nan 0.000 0.470 63 N N -0.782 118.026 118.700 0.180 0.000 3.339 63 N HA 0.803 5.519 4.740 -0.042 0.000 0.275 63 N C -1.627 174.057 175.510 0.290 0.000 1.514 63 N CA 0.127 53.270 53.050 0.155 0.000 0.879 63 N CB 2.001 40.470 38.487 -0.030 0.000 1.557 63 N HN 1.183 nan 8.380 nan 0.000 0.524 64 F N -0.928 119.093 119.950 0.118 0.000 2.741 64 F HA 0.697 5.201 4.527 -0.038 0.000 0.313 64 F C -1.507 174.361 175.800 0.114 0.000 1.153 64 F CA -0.921 57.165 58.000 0.143 0.000 0.931 64 F CB 1.145 40.198 39.000 0.088 0.000 1.335 64 F HN 0.188 nan 8.300 nan 0.000 0.460 65 I N 1.512 122.263 120.570 0.302 0.000 2.439 65 I HA 0.247 4.392 4.170 -0.042 0.000 0.283 65 I C -1.450 174.838 176.117 0.283 0.000 1.023 65 I CA -0.253 61.155 61.300 0.180 0.000 1.100 65 I CB 1.600 39.682 38.000 0.136 0.000 1.238 65 I HN 0.611 nan 8.210 nan 0.000 0.445 66 D N 5.650 126.238 120.400 0.314 0.000 2.514 66 D HA 0.146 4.761 4.640 -0.042 0.000 0.267 66 D C 0.859 177.240 176.300 0.136 0.000 1.165 66 D CA -0.341 53.803 54.000 0.241 0.000 0.958 66 D CB 0.515 41.491 40.800 0.294 0.000 0.992 66 D HN 0.494 nan 8.370 nan 0.000 0.506 67 N N 0.994 119.751 118.700 0.094 0.000 2.178 67 N HA -0.108 4.607 4.740 -0.042 0.000 0.189 67 N C 1.149 176.687 175.510 0.047 0.000 1.048 67 N CA 1.936 55.022 53.050 0.061 0.000 0.855 67 N CB -0.418 38.096 38.487 0.046 0.000 1.028 67 N HN 0.372 nan 8.380 nan 0.000 0.441 68 T N -3.149 111.428 114.554 0.038 0.000 3.361 68 T HA 0.178 4.503 4.350 -0.042 0.000 0.241 68 T C 0.073 174.784 174.700 0.018 0.000 0.998 68 T CA -0.259 61.855 62.100 0.023 0.000 1.215 68 T CB -0.275 68.602 68.868 0.016 0.000 1.196 68 T HN -0.064 nan 8.240 nan 0.000 0.376 69 D N 2.140 122.552 120.400 0.019 0.000 2.350 69 D HA 0.382 4.997 4.640 -0.042 0.000 0.249 69 D C -0.817 175.497 176.300 0.024 0.000 1.119 69 D CA -0.311 53.694 54.000 0.009 0.000 0.886 69 D CB 1.879 42.683 40.800 0.006 0.000 1.195 69 D HN 0.179 nan 8.370 nan 0.000 0.437 70 L N 3.435 124.660 121.223 0.004 0.000 2.283 70 L HA 0.121 4.436 4.340 -0.042 0.000 0.287 70 L C -0.206 176.667 176.870 0.005 0.000 1.073 70 L CA -0.067 54.781 54.840 0.014 0.000 0.822 70 L CB 0.411 42.446 42.059 -0.040 0.000 1.186 70 L HN 0.237 nan 8.230 nan 0.000 0.436 71 Q N 5.657 125.495 119.800 0.064 0.000 2.333 71 Q HA 0.577 4.892 4.340 -0.042 0.000 0.268 71 Q C -1.046 174.990 176.000 0.060 0.000 1.007 71 Q CA -0.647 55.159 55.803 0.005 0.000 0.810 71 Q CB 1.990 30.758 28.738 0.050 0.000 1.264 71 Q HN 0.577 nan 8.270 nan 0.000 0.452 72 I N 2.457 122.964 120.570 -0.105 0.000 2.525 72 I HA 0.457 4.602 4.170 -0.042 0.000 0.301 72 I C -1.003 174.969 176.117 -0.242 0.000 0.992 72 I CA -1.124 60.169 61.300 -0.011 0.000 1.162 72 I CB 1.074 39.057 38.000 -0.028 0.000 1.332 72 I HN 0.578 nan 8.210 nan 0.000 0.458 73 Y N 3.709 124.039 120.300 0.049 0.000 2.477 73 Y HA 0.633 5.164 4.550 -0.032 0.000 0.347 73 Y C -0.257 175.654 175.900 0.020 0.000 0.981 73 Y CA -0.959 57.150 58.100 0.015 0.000 1.033 73 Y CB 2.165 40.621 38.460 -0.007 0.000 1.245 73 Y HN 0.281 nan 8.280 nan 0.000 0.455 74 V N -0.677 119.323 119.914 0.143 0.000 3.040 74 V HA 1.083 5.178 4.120 -0.042 0.000 0.312 74 V C -0.295 175.785 176.094 -0.023 0.000 1.115 74 V CA -0.911 61.425 62.300 0.059 0.000 0.998 74 V CB 1.732 33.589 31.823 0.058 0.000 1.042 74 V HN 0.927 nan 8.190 nan 0.000 0.433 75 G N 0.749 109.499 108.800 -0.083 0.000 2.448 75 G HA2 0.733 4.668 3.960 -0.042 0.000 0.324 75 G HA3 0.733 4.668 3.960 -0.042 0.000 0.324 75 G C -0.358 174.413 174.900 -0.216 0.000 1.203 75 G CA -0.026 44.984 45.100 -0.149 0.000 0.954 75 G HN 1.387 nan 8.290 nan 0.000 0.480 76 T N -1.841 112.571 114.554 -0.237 0.000 2.940 76 T HA 0.398 4.723 4.350 -0.042 0.000 0.288 76 T C 1.002 175.508 174.700 -0.322 0.000 1.045 76 T CA -0.353 61.595 62.100 -0.253 0.000 1.018 76 T CB 1.610 70.398 68.868 -0.134 0.000 1.151 76 T HN 0.667 nan 8.240 nan 0.000 0.529 77 V N 0.729 120.425 119.914 -0.363 0.000 3.141 77 V HA 0.011 4.106 4.120 -0.042 0.000 0.265 77 V C 1.553 177.517 176.094 -0.217 0.000 1.126 77 V CA 1.372 63.449 62.300 -0.372 0.000 1.141 77 V CB -0.723 30.846 31.823 -0.423 0.000 0.743 77 V HN 0.814 nan 8.190 nan 0.000 0.492 78 Q N -0.159 119.519 119.800 -0.203 0.000 2.222 78 Q HA 0.266 4.581 4.340 -0.042 0.000 0.206 78 Q C 1.583 177.531 176.000 -0.087 0.000 0.877 78 Q CA 0.699 56.409 55.803 -0.155 0.000 0.958 78 Q CB 0.407 29.011 28.738 -0.224 0.000 1.075 78 Q HN 0.784 nan 8.270 nan 0.000 0.483 79 G N 1.042 109.767 108.800 -0.125 0.000 2.159 79 G HA2 -0.263 3.672 3.960 -0.042 0.000 0.256 79 G HA3 -0.263 3.672 3.960 -0.042 0.000 0.256 79 G C -0.021 174.827 174.900 -0.087 0.000 0.977 79 G CA 0.068 45.104 45.100 -0.107 0.000 0.652 79 G HN 0.379 nan 8.290 nan 0.000 0.531 80 E N -0.290 119.864 120.200 -0.078 0.000 2.313 80 E HA 0.581 4.906 4.350 -0.042 0.000 0.272 80 E C 0.150 176.686 176.600 -0.107 0.000 1.038 80 E CA -0.457 55.903 56.400 -0.067 0.000 0.863 80 E CB 1.285 30.965 29.700 -0.033 0.000 1.060 80 E HN 0.351 nan 8.360 nan 0.000 0.402 81 I N 4.009 124.533 120.570 -0.076 0.000 2.389 81 I HA 0.279 4.424 4.170 -0.042 0.000 0.288 81 I C -0.603 175.499 176.117 -0.025 0.000 0.999 81 I CA -0.528 60.742 61.300 -0.050 0.000 1.129 81 I CB 0.802 38.783 38.000 -0.030 0.000 1.288 81 I HN 0.231 nan 8.210 nan 0.000 0.444 82 L N 6.232 127.442 121.223 -0.021 0.000 2.346 82 L HA 0.536 4.851 4.340 -0.042 0.000 0.276 82 L C -0.149 176.725 176.870 0.007 0.000 1.006 82 L CA -0.836 53.994 54.840 -0.016 0.000 0.817 82 L CB 1.886 43.892 42.059 -0.089 0.000 1.272 82 L HN 0.501 nan 8.230 nan 0.000 0.421 83 K N 2.174 122.520 120.400 -0.089 0.000 2.227 83 K HA 0.507 4.802 4.320 -0.042 0.000 0.280 83 K C -1.066 175.345 176.600 -0.315 0.000 1.041 83 K CA -0.499 55.560 56.287 -0.380 0.000 0.905 83 K CB 1.444 33.772 32.500 -0.287 0.000 1.068 83 K HN 0.408 nan 8.250 nan 0.000 0.470 84 V N 3.447 123.114 119.914 -0.412 0.000 2.439 84 V HA 0.129 4.224 4.120 -0.042 0.000 0.282 84 V C -0.405 175.479 176.094 -0.351 0.000 1.039 84 V CA -0.669 61.383 62.300 -0.413 0.000 0.913 84 V CB 1.439 33.031 31.823 -0.384 0.000 0.983 84 V HN 0.792 nan 8.190 nan 0.000 0.460 85 D N 3.409 123.601 120.400 -0.347 0.000 2.461 85 D HA 0.353 4.968 4.640 -0.042 0.000 0.240 85 D C 0.958 177.110 176.300 -0.247 0.000 1.094 85 D CA -0.526 53.329 54.000 -0.243 0.000 0.868 85 D CB 1.181 41.870 40.800 -0.184 0.000 1.062 85 D HN 0.471 nan 8.370 nan 0.000 0.530 86 L N 1.212 122.311 121.223 -0.206 0.000 2.465 86 L HA 0.106 4.421 4.340 -0.042 0.000 0.224 86 L C 0.585 177.374 176.870 -0.134 0.000 1.145 86 L CA 0.326 55.059 54.840 -0.179 0.000 0.834 86 L CB -0.398 41.570 42.059 -0.152 0.000 0.944 86 L HN 0.333 nan 8.230 nan 0.000 0.451 87 I N 0.543 121.042 120.570 -0.118 0.000 3.523 87 I HA 0.322 4.467 4.170 -0.042 0.000 0.244 87 I C 1.721 177.791 176.117 -0.079 0.000 1.110 87 I CA 0.868 62.115 61.300 -0.088 0.000 1.517 87 I CB -1.259 36.697 38.000 -0.073 0.000 1.505 87 I HN 0.174 nan 8.210 nan 0.000 0.460 88 G N 0.209 108.962 108.800 -0.078 0.000 2.510 88 G HA2 0.369 4.304 3.960 -0.042 0.000 0.280 88 G HA3 0.369 4.304 3.960 -0.042 0.000 0.280 88 G C -0.540 174.320 174.900 -0.067 0.000 1.386 88 G CA -0.053 45.009 45.100 -0.063 0.000 1.047 88 G HN 0.228 nan 8.290 nan 0.000 0.527 89 S N 0.106 115.778 115.700 -0.047 0.000 2.503 89 S HA 0.683 5.128 4.470 -0.042 0.000 0.301 89 S C -2.192 172.392 174.600 -0.027 0.000 1.087 89 S CA -1.099 57.080 58.200 -0.035 0.000 1.042 89 S CB 1.399 64.588 63.200 -0.019 0.000 1.043 89 S HN 0.615 nan 8.310 nan 0.000 0.489 90 P HA 0.378 nan 4.420 nan 0.000 0.278 90 P C 0.352 177.627 177.300 -0.042 0.000 1.238 90 P CA -0.514 62.589 63.100 0.005 0.000 0.794 90 P CB 1.209 32.936 31.700 0.046 0.000 0.955 91 S N 0.594 116.262 115.700 -0.054 0.000 2.399 91 S HA -0.001 4.444 4.470 -0.042 0.000 0.231 91 S C 0.431 174.734 174.600 -0.495 0.000 1.022 91 S CA 1.028 59.064 58.200 -0.274 0.000 0.983 91 S CB -0.476 62.557 63.200 -0.278 0.000 0.803 91 S HN 0.470 nan 8.310 nan 0.000 0.480 92 F N 0.664 120.615 119.950 0.001 0.000 2.520 92 F HA 0.526 5.026 4.527 -0.045 0.000 0.322 92 F C -0.021 175.763 175.800 -0.026 0.000 1.103 92 F CA -0.881 57.096 58.000 -0.037 0.000 0.926 92 F CB 1.585 40.573 39.000 -0.020 0.000 1.154 92 F HN -0.139 nan 8.300 nan 0.000 0.453 93 Q N 2.667 122.520 119.800 0.089 0.000 2.303 93 Q HA 0.701 5.016 4.340 -0.042 0.000 0.267 93 Q C -1.111 174.901 176.000 0.019 0.000 1.011 93 Q CA -0.822 55.007 55.803 0.044 0.000 0.740 93 Q CB 1.783 30.515 28.738 -0.011 0.000 1.250 93 Q HN 0.871 nan 8.270 nan 0.000 0.458 94 A N 4.690 127.529 122.820 0.032 0.000 2.511 94 A HA 0.296 4.591 4.320 -0.042 0.000 0.242 94 A C -0.278 177.305 177.584 -0.002 0.000 1.069 94 A CA -0.080 51.961 52.037 0.007 0.000 0.763 94 A CB 0.211 19.231 19.000 0.033 0.000 1.001 94 A HN 0.823 nan 8.150 nan 0.000 0.498 95 L N 2.273 123.488 121.223 -0.013 0.000 2.350 95 L HA 0.373 4.688 4.340 -0.042 0.000 0.275 95 L C 1.284 178.139 176.870 -0.026 0.000 1.099 95 L CA -0.575 54.241 54.840 -0.040 0.000 0.808 95 L CB 1.303 43.337 42.059 -0.041 0.000 1.149 95 L HN 0.953 nan 8.230 nan 0.000 0.442 96 T N -1.503 113.034 114.554 -0.028 0.000 2.788 96 T HA 0.182 4.507 4.350 -0.042 0.000 0.280 96 T C 0.722 175.459 174.700 0.061 0.000 0.984 96 T CA -0.551 61.572 62.100 0.038 0.000 0.972 96 T CB 0.701 69.631 68.868 0.103 0.000 1.039 96 T HN 0.689 nan 8.240 nan 0.000 0.530 97 N N -0.223 118.524 118.700 0.078 0.000 2.708 97 N HA -0.172 4.543 4.740 -0.042 0.000 0.251 97 N C -0.595 174.935 175.510 0.035 0.000 1.123 97 N CA 0.780 53.873 53.050 0.072 0.000 0.739 97 N CB -1.731 36.833 38.487 0.127 0.000 1.113 97 N HN 0.790 nan 8.380 nan 0.000 0.561 98 N N 1.593 120.303 118.700 0.016 0.000 2.408 98 N HA 0.095 4.810 4.740 -0.042 0.000 0.257 98 N C 0.491 175.998 175.510 -0.005 0.000 1.064 98 N CA 0.233 53.280 53.050 -0.005 0.000 0.952 98 N CB 0.488 38.966 38.487 -0.015 0.000 1.093 98 N HN 0.226 nan 8.380 nan 0.000 0.490 99 E N 1.316 121.510 120.200 -0.011 0.000 2.444 99 E HA 0.179 4.504 4.350 -0.042 0.000 0.191 99 E C -0.053 176.540 176.600 -0.012 0.000 1.041 99 E CA -0.334 56.061 56.400 -0.008 0.000 0.883 99 E CB 0.442 30.137 29.700 -0.010 0.000 1.024 99 E HN 0.574 nan 8.360 nan 0.000 0.470 100 A N 1.667 124.474 122.820 -0.021 0.000 2.450 100 A HA 0.119 4.414 4.320 -0.042 0.000 0.255 100 A C 0.527 178.107 177.584 -0.007 0.000 1.096 100 A CA -0.318 51.706 52.037 -0.022 0.000 0.778 100 A CB 0.198 19.168 19.000 -0.049 0.000 1.031 100 A HN 0.137 nan 8.150 nan 0.000 0.494 101 N N 1.356 120.064 118.700 0.012 0.000 2.214 101 N HA 0.278 4.993 4.740 -0.042 0.000 0.214 101 N C -0.507 175.033 175.510 0.050 0.000 1.132 101 N CA 0.362 53.426 53.050 0.025 0.000 0.856 101 N CB 0.315 38.819 38.487 0.028 0.000 1.020 101 N HN 0.602 nan 8.380 nan 0.000 0.509 102 L N -1.158 120.100 121.223 0.058 0.000 2.502 102 L HA 0.493 4.808 4.340 -0.042 0.000 0.253 102 L C 0.496 177.366 176.870 0.001 0.000 1.070 102 L CA -1.343 53.575 54.840 0.130 0.000 0.871 102 L CB 1.525 43.757 42.059 0.288 0.000 1.487 102 L HN -0.073 nan 8.230 nan 0.000 0.408 103 G N 1.059 109.826 108.800 -0.054 0.000 2.474 103 G HA2 0.209 4.144 3.960 -0.042 0.000 0.233 103 G HA3 0.209 4.144 3.960 -0.042 0.000 0.233 103 G C -0.219 174.258 174.900 -0.705 0.000 1.278 103 G CA -0.375 44.401 45.100 -0.541 0.000 0.861 103 G HN 0.250 nan 8.290 nan 0.000 0.567 104 I N 2.527 122.773 120.570 -0.542 0.000 2.322 104 I HA 0.065 4.210 4.170 -0.042 0.000 0.292 104 I C 1.674 177.479 176.117 -0.519 0.000 1.060 104 I CA -0.852 60.197 61.300 -0.418 0.000 1.309 104 I CB 0.244 38.090 38.000 -0.258 0.000 1.415 104 I HN 0.709 nan 8.210 nan 0.000 0.492 105 C N 5.781 124.760 119.300 -0.534 0.000 2.533 105 C HA 0.305 4.740 4.460 -0.042 0.000 0.272 105 C C 0.990 175.913 174.990 -0.111 0.000 1.371 105 C CA -0.049 58.747 59.018 -0.370 0.000 1.758 105 C CB -0.145 27.452 27.740 -0.237 0.000 1.972 105 C HN 0.677 nan 8.230 nan 0.000 0.522 106 R N 0.154 120.595 120.500 -0.097 0.000 2.643 106 R HA 0.658 4.973 4.340 -0.042 0.000 0.269 106 R C -1.725 174.541 176.300 -0.057 0.000 1.037 106 R CA -0.619 55.459 56.100 -0.036 0.000 0.894 106 R CB 1.505 31.810 30.300 0.009 0.000 1.238 106 R HN 0.370 nan 8.270 nan 0.000 0.459 107 I N 1.814 122.362 120.570 -0.037 0.000 2.503 107 I HA 0.332 4.477 4.170 -0.042 0.000 0.282 107 I C -0.489 175.602 176.117 -0.044 0.000 1.059 107 I CA -0.528 60.741 61.300 -0.052 0.000 1.081 107 I CB 1.694 39.673 38.000 -0.035 0.000 1.210 107 I HN 0.404 nan 8.210 nan 0.000 0.450 108 C N 4.097 123.363 119.300 -0.057 0.000 2.505 108 C HA 0.476 4.911 4.460 -0.042 0.000 0.358 108 C C 0.453 175.408 174.990 -0.059 0.000 1.226 108 C CA -1.036 57.955 59.018 -0.046 0.000 1.900 108 C CB 1.656 29.382 27.740 -0.023 0.000 2.306 108 C HN 0.613 nan 8.230 nan 0.000 0.512 109 K N 0.494 120.864 120.400 -0.050 0.000 2.237 109 K HA 0.238 4.533 4.320 -0.042 0.000 0.270 109 K C -1.051 175.598 176.600 0.082 0.000 1.015 109 K CA 0.193 56.459 56.287 -0.036 0.000 0.949 109 K CB 0.562 33.018 32.500 -0.073 0.000 0.976 109 K HN 0.791 nan 8.250 nan 0.000 0.472 110 Y N 1.596 121.846 120.300 -0.084 0.000 2.594 110 Y HA 0.261 4.788 4.550 -0.038 0.000 0.338 110 Y C 0.287 176.158 175.900 -0.050 0.000 1.019 110 Y CA -0.173 57.890 58.100 -0.061 0.000 1.306 110 Y CB 0.615 39.031 38.460 -0.073 0.000 1.094 110 Y HN 0.987 nan 8.280 nan 0.000 0.534 111 G N 4.372 113.174 108.800 0.003 0.000 2.562 111 G HA2 -0.389 3.546 3.960 -0.042 0.000 0.250 111 G HA3 -0.389 3.546 3.960 -0.042 0.000 0.250 111 G C -0.092 174.770 174.900 -0.062 0.000 1.269 111 G CA 0.503 45.542 45.100 -0.102 0.000 0.919 111 G HN 0.794 nan 8.290 nan 0.000 0.574 112 D N -0.277 120.082 120.400 -0.069 0.000 2.398 112 D HA 0.262 4.877 4.640 -0.042 0.000 0.210 112 D C 1.071 177.350 176.300 -0.035 0.000 1.094 112 D CA 1.051 55.029 54.000 -0.038 0.000 0.839 112 D CB 0.379 41.168 40.800 -0.017 0.000 0.963 112 D HN 0.587 nan 8.370 nan 0.000 0.506 113 D N -0.386 119.977 120.400 -0.062 0.000 2.525 113 D HA 0.099 4.714 4.640 -0.042 0.000 0.231 113 D C 0.310 176.578 176.300 -0.053 0.000 1.216 113 D CA -0.055 53.919 54.000 -0.044 0.000 0.813 113 D CB 0.527 41.299 40.800 -0.048 0.000 1.108 113 D HN 0.021 nan 8.370 nan 0.000 0.524 114 K N -0.043 120.313 120.400 -0.073 0.000 2.409 114 K HA 0.748 5.043 4.320 -0.042 0.000 0.252 114 K C -0.884 175.714 176.600 -0.003 0.000 1.036 114 K CA -0.858 55.404 56.287 -0.042 0.000 0.871 114 K CB 2.626 35.107 32.500 -0.032 0.000 1.374 114 K HN -0.134 nan 8.250 nan 0.000 0.459 115 L N 1.346 122.555 121.223 -0.023 0.000 2.424 115 L HA 0.582 4.897 4.340 -0.042 0.000 0.258 115 L C -1.150 175.674 176.870 -0.076 0.000 0.995 115 L CA -0.859 53.937 54.840 -0.073 0.000 0.821 115 L CB 2.112 44.034 42.059 -0.228 0.000 1.383 115 L HN 0.465 nan 8.230 nan 0.000 0.410 116 I N 1.485 121.987 120.570 -0.114 0.000 2.466 116 I HA 0.638 4.783 4.170 -0.042 0.000 0.289 116 I C -0.265 175.762 176.117 -0.151 0.000 1.026 116 I CA -0.462 60.729 61.300 -0.181 0.000 1.078 116 I CB 2.130 39.941 38.000 -0.315 0.000 1.249 116 I HN 0.657 nan 8.210 nan 0.000 0.429 117 A N 4.843 127.574 122.820 -0.147 0.000 2.320 117 A HA 0.958 5.253 4.320 -0.042 0.000 0.334 117 A C -0.637 176.874 177.584 -0.122 0.000 1.147 117 A CA -0.492 51.470 52.037 -0.124 0.000 0.820 117 A CB 1.541 20.468 19.000 -0.122 0.000 1.218 117 A HN 0.790 nan 8.150 nan 0.000 0.482 118 A N 0.703 123.459 122.820 -0.107 0.000 2.386 118 A HA 0.801 5.096 4.320 -0.042 0.000 0.311 118 A C -0.014 177.502 177.584 -0.114 0.000 1.068 118 A CA 0.064 52.047 52.037 -0.091 0.000 0.743 118 A CB 1.229 20.199 19.000 -0.049 0.000 1.258 118 A HN 1.971 nan 8.150 nan 0.000 0.429 119 S N 0.597 116.245 115.700 -0.087 0.000 2.607 119 S HA 0.526 4.971 4.470 -0.042 0.000 0.303 119 S C 0.258 174.877 174.600 0.033 0.000 1.086 119 S CA -0.624 57.509 58.200 -0.111 0.000 0.995 119 S CB 0.701 63.857 63.200 -0.074 0.000 1.084 119 S HN 0.713 nan 8.310 nan 0.000 0.507 120 W N 1.833 123.157 121.300 0.040 0.000 2.342 120 W HA -0.065 4.573 4.660 -0.038 0.000 0.297 120 W C 1.335 177.872 176.519 0.029 0.000 1.213 120 W CA 1.680 59.070 57.345 0.076 0.000 1.251 120 W CB -0.930 28.602 29.460 0.120 0.000 1.136 120 W HN 0.916 nan 8.180 nan 0.000 0.526 121 D N -0.949 119.591 120.400 0.234 0.000 2.332 121 D HA 0.098 4.713 4.640 -0.042 0.000 0.244 121 D C 1.607 177.943 176.300 0.060 0.000 1.136 121 D CA 1.022 55.097 54.000 0.125 0.000 0.884 121 D CB -0.704 40.154 40.800 0.097 0.000 0.906 121 D HN 0.223 nan 8.370 nan 0.000 0.520 122 G N -0.276 108.555 108.800 0.052 0.000 2.132 122 G HA2 -0.218 3.717 3.960 -0.042 0.000 0.234 122 G HA3 -0.218 3.717 3.960 -0.042 0.000 0.234 122 G C -0.346 174.545 174.900 -0.016 0.000 0.989 122 G CA -0.039 45.068 45.100 0.011 0.000 0.676 122 G HN 0.305 nan 8.290 nan 0.000 0.522 123 L N 0.545 121.753 121.223 -0.025 0.000 2.309 123 L HA 0.727 5.042 4.340 -0.042 0.000 0.282 123 L C 0.564 177.380 176.870 -0.090 0.000 1.036 123 L CA -0.800 54.005 54.840 -0.057 0.000 0.806 123 L CB 1.666 43.696 42.059 -0.049 0.000 1.220 123 L HN 0.166 nan 8.230 nan 0.000 0.429 124 I N 3.022 123.513 120.570 -0.132 0.000 2.382 124 I HA 0.347 4.492 4.170 -0.042 0.000 0.285 124 I C -0.465 175.551 176.117 -0.169 0.000 1.007 124 I CA -0.430 60.764 61.300 -0.176 0.000 1.142 124 I CB 1.185 39.022 38.000 -0.272 0.000 1.289 124 I HN 0.606 nan 8.210 nan 0.000 0.453 125 E N 5.729 125.841 120.200 -0.147 0.000 2.222 125 E HA 0.511 4.836 4.350 -0.042 0.000 0.267 125 E C -1.132 175.390 176.600 -0.130 0.000 0.884 125 E CA -0.905 55.422 56.400 -0.121 0.000 0.764 125 E CB 3.229 32.874 29.700 -0.091 0.000 1.169 125 E HN 0.192 nan 8.360 nan 0.000 0.413 126 V N 3.764 123.618 119.914 -0.099 0.000 2.465 126 V HA 0.276 4.371 4.120 -0.042 0.000 0.279 126 V C 0.041 176.099 176.094 -0.059 0.000 1.045 126 V CA -0.404 61.857 62.300 -0.066 0.000 0.938 126 V CB 0.804 32.635 31.823 0.013 0.000 0.986 126 V HN 0.586 nan 8.190 nan 0.000 0.467 127 I N 4.297 124.808 120.570 -0.099 0.000 2.328 127 I HA 0.374 4.519 4.170 -0.042 0.000 0.287 127 I C -0.549 175.495 176.117 -0.122 0.000 1.012 127 I CA -0.051 61.137 61.300 -0.187 0.000 1.195 127 I CB 1.284 39.031 38.000 -0.423 0.000 1.350 127 I HN 0.534 nan 8.210 nan 0.000 0.464 128 D N 9.065 129.430 120.400 -0.057 0.000 2.378 128 D HA 0.292 4.907 4.640 -0.042 0.000 0.265 128 D C -1.972 174.337 176.300 0.015 0.000 1.229 128 D CA -2.044 51.949 54.000 -0.012 0.000 0.914 128 D CB 1.879 42.696 40.800 0.029 0.000 1.140 128 D HN 0.104 nan 8.370 nan 0.000 0.516 129 P HA -0.187 nan 4.420 nan 0.000 0.214 129 P C 1.480 178.817 177.300 0.061 0.000 1.163 129 P CA 1.129 64.264 63.100 0.058 0.000 0.889 129 P CB 0.281 32.039 31.700 0.096 0.000 0.790 130 R N -0.560 119.966 120.500 0.043 0.000 2.136 130 R HA -0.216 4.099 4.340 -0.042 0.000 0.242 130 R C 1.927 178.259 176.300 0.053 0.000 1.131 130 R CA 2.153 58.275 56.100 0.038 0.000 0.937 130 R CB -0.637 29.673 30.300 0.017 0.000 0.863 130 R HN 0.205 nan 8.270 nan 0.000 0.435 131 N N -0.877 117.860 118.700 0.062 0.000 2.158 131 N HA -0.150 4.565 4.740 -0.042 0.000 0.190 131 N C -0.004 175.603 175.510 0.160 0.000 1.060 131 N CA 0.734 53.832 53.050 0.081 0.000 0.872 131 N CB -0.544 37.982 38.487 0.065 0.000 1.055 131 N HN 0.109 nan 8.380 nan 0.000 0.452 132 Y N 1.555 121.859 120.300 0.008 0.000 2.383 132 Y HA 0.391 4.903 4.550 -0.064 0.000 0.344 132 Y C 1.093 177.009 175.900 0.027 0.000 0.986 132 Y CA -1.355 56.753 58.100 0.014 0.000 1.175 132 Y CB 0.879 39.345 38.460 0.009 0.000 1.152 132 Y HN 0.163 nan 8.280 nan 0.000 0.511 133 G N 3.037 111.920 108.800 0.139 0.000 3.088 133 G HA2 0.006 3.941 3.960 -0.042 0.000 0.217 133 G HA3 0.006 3.941 3.960 -0.042 0.000 0.217 133 G C 0.059 174.843 174.900 -0.194 0.000 1.159 133 G CA 0.062 45.147 45.100 -0.026 0.000 0.760 133 G HN 0.635 nan 8.290 nan 0.000 0.550 134 D N -0.883 119.167 120.400 -0.583 0.000 2.540 134 D HA 0.368 4.983 4.640 -0.042 0.000 0.229 134 D C 0.908 176.768 176.300 -0.733 0.000 1.250 134 D CA 0.240 53.950 54.000 -0.482 0.000 0.817 134 D CB 1.401 42.088 40.800 -0.188 0.000 1.060 134 D HN 0.305 nan 8.370 nan 0.000 0.508 135 G N -0.105 107.939 108.800 -1.259 0.000 2.687 135 G HA2 0.579 4.514 3.960 -0.042 0.000 0.291 135 G HA3 0.579 4.514 3.960 -0.042 0.000 0.291 135 G C -0.639 174.094 174.900 -0.278 0.000 1.420 135 G CA -0.438 44.258 45.100 -0.673 0.000 0.796 135 G HN 0.095 nan 8.290 nan 0.000 0.485 136 V N -2.592 117.300 119.914 -0.037 0.000 3.485 136 V HA 0.882 4.977 4.120 -0.042 0.000 0.293 136 V C -0.266 175.872 176.094 0.075 0.000 1.253 136 V CA -1.236 61.063 62.300 -0.001 0.000 0.991 136 V CB 1.432 33.232 31.823 -0.038 0.000 1.252 136 V HN 0.755 nan 8.190 nan 0.000 0.473 137 I N 0.188 120.772 120.570 0.024 0.000 2.690 137 I HA 0.456 4.601 4.170 -0.042 0.000 0.286 137 I C -0.201 175.901 176.117 -0.024 0.000 1.313 137 I CA -0.537 60.775 61.300 0.020 0.000 1.070 137 I CB 1.822 39.843 38.000 0.035 0.000 1.323 137 I HN 0.873 nan 8.210 nan 0.000 0.432 138 A N 6.067 128.869 122.820 -0.030 0.000 2.981 138 A HA 0.327 4.622 4.320 -0.042 0.000 0.280 138 A C 1.192 178.733 177.584 -0.072 0.000 1.743 138 A CA -0.136 51.867 52.037 -0.057 0.000 1.430 138 A CB -0.370 18.603 19.000 -0.045 0.000 1.085 138 A HN 0.610 nan 8.150 nan 0.000 0.597 139 V N 0.803 120.660 119.914 -0.095 0.000 2.594 139 V HA -0.084 4.011 4.120 -0.042 0.000 0.253 139 V C 0.915 176.920 176.094 -0.149 0.000 1.069 139 V CA 1.537 63.772 62.300 -0.108 0.000 1.082 139 V CB -0.699 31.049 31.823 -0.125 0.000 0.680 139 V HN 0.619 nan 8.190 nan 0.000 0.469 140 K N 0.711 120.995 120.400 -0.193 0.000 2.464 140 K HA 0.428 4.723 4.320 -0.042 0.000 0.253 140 K C -1.184 175.324 176.600 -0.153 0.000 0.933 140 K CA -0.451 55.700 56.287 -0.227 0.000 0.801 140 K CB 2.022 34.235 32.500 -0.479 0.000 1.271 140 K HN 0.010 nan 8.250 nan 0.000 0.430 141 N N 3.400 122.044 118.700 -0.093 0.000 2.576 141 N HA 0.144 4.859 4.740 -0.042 0.000 0.269 141 N C 0.265 175.766 175.510 -0.015 0.000 1.058 141 N CA -0.288 52.732 53.050 -0.051 0.000 0.860 141 N CB 0.873 39.340 38.487 -0.033 0.000 1.249 141 N HN 0.334 nan 8.380 nan 0.000 0.525 142 L N 1.961 123.185 121.223 0.001 0.000 2.450 142 L HA -0.053 4.262 4.340 -0.042 0.000 0.225 142 L C 0.931 177.814 176.870 0.021 0.000 1.145 142 L CA 1.034 55.903 54.840 0.048 0.000 0.801 142 L CB -0.373 41.716 42.059 0.049 0.000 0.924 142 L HN 0.461 nan 8.230 nan 0.000 0.447 143 N N -1.284 117.419 118.700 0.005 0.000 2.538 143 N HA 0.174 4.889 4.740 -0.042 0.000 0.291 143 N C 0.067 175.576 175.510 -0.002 0.000 1.323 143 N CA 0.016 53.066 53.050 -0.000 0.000 0.934 143 N CB 0.648 39.133 38.487 -0.002 0.000 1.255 143 N HN 0.114 nan 8.380 nan 0.000 0.509 151 N N 2.058 120.735 118.700 -0.037 0.000 2.498 151 N HA 0.246 4.961 4.740 -0.042 0.000 0.287 151 N C -1.149 174.314 175.510 -0.078 0.000 1.097 151 N CA -0.104 52.906 53.050 -0.068 0.000 0.973 151 N CB 1.040 39.494 38.487 -0.055 0.000 1.153 151 N HN 0.048 nan 8.380 nan 0.000 0.472 152 K N 1.367 121.666 120.400 -0.167 0.000 2.444 152 K HA 0.545 4.840 4.320 -0.042 0.000 0.252 152 K C -1.009 175.424 176.600 -0.279 0.000 0.993 152 K CA -0.720 55.460 56.287 -0.177 0.000 0.847 152 K CB 2.185 34.565 32.500 -0.201 0.000 1.340 152 K HN 0.348 nan 8.250 nan 0.000 0.446 153 I N 2.130 122.650 120.570 -0.084 0.000 2.378 153 I HA 0.252 4.397 4.170 -0.042 0.000 0.291 153 I C 0.192 176.463 176.117 0.256 0.000 0.992 153 I CA -0.338 60.956 61.300 -0.010 0.000 1.154 153 I CB 0.921 38.959 38.000 0.064 0.000 1.315 153 I HN 0.637 nan 8.210 nan 0.000 0.448 154 F N 2.526 122.598 119.950 0.204 0.000 2.694 154 F HA 0.155 4.658 4.527 -0.040 0.000 0.292 154 F C 1.125 177.054 175.800 0.215 0.000 1.121 154 F CA 0.021 58.168 58.000 0.245 0.000 1.352 154 F CB 1.020 40.104 39.000 0.140 0.000 1.107 154 F HN 0.462 nan 8.300 nan 0.000 0.597 155 T N 0.050 114.797 114.554 0.321 0.000 2.786 155 T HA 0.526 4.851 4.350 -0.042 0.000 0.316 155 T C -1.716 173.067 174.700 0.139 0.000 1.503 155 T CA -0.511 61.717 62.100 0.214 0.000 1.019 155 T CB 2.009 70.997 68.868 0.201 0.000 1.415 155 T HN 0.069 nan 8.240 nan 0.000 0.496 156 M N 2.380 122.045 119.600 0.108 0.000 2.534 156 M HA 0.644 5.099 4.480 -0.042 0.000 0.280 156 M C -2.411 173.937 176.300 0.080 0.000 1.217 156 M CA -0.450 54.898 55.300 0.081 0.000 0.893 156 M CB 2.240 34.869 32.600 0.047 0.000 1.730 156 M HN 0.724 nan 8.290 nan 0.000 0.483 157 D N 0.810 121.260 120.400 0.082 0.000 2.602 157 D HA 0.770 5.385 4.640 -0.042 0.000 0.236 157 D C -1.728 174.622 176.300 0.082 0.000 1.209 157 D CA 0.328 54.382 54.000 0.089 0.000 0.831 157 D CB 2.528 43.402 40.800 0.122 0.000 1.478 157 D HN 0.782 nan 8.370 nan 0.000 0.438 158 T N -0.458 114.141 114.554 0.074 0.000 2.868 158 T HA 0.780 5.105 4.350 -0.042 0.000 0.306 158 T C -0.762 173.982 174.700 0.074 0.000 1.224 158 T CA -0.898 61.244 62.100 0.070 0.000 1.012 158 T CB 1.692 70.588 68.868 0.047 0.000 1.221 158 T HN 0.518 nan 8.240 nan 0.000 0.499 159 N N -0.669 118.075 118.700 0.073 0.000 3.229 159 N HA 0.410 5.125 4.740 -0.042 0.000 0.315 159 N C 1.104 176.655 175.510 0.069 0.000 1.520 159 N CA -0.318 52.770 53.050 0.063 0.000 0.769 159 N CB 0.407 38.924 38.487 0.050 0.000 1.766 159 N HN 0.645 nan 8.380 nan 0.000 0.618 160 S N -1.575 114.156 115.700 0.052 0.000 2.469 160 S HA -0.113 4.332 4.470 -0.042 0.000 0.238 160 S C 1.107 175.740 174.600 0.056 0.000 0.998 160 S CA 1.328 59.558 58.200 0.051 0.000 0.957 160 S CB -0.816 62.403 63.200 0.031 0.000 0.764 160 S HN 0.778 nan 8.310 nan 0.000 0.514 161 S N -0.239 115.486 115.700 0.042 0.000 2.604 161 S HA 0.443 4.888 4.470 -0.042 0.000 0.235 161 S C 0.331 174.946 174.600 0.026 0.000 1.043 161 S CA -0.850 57.369 58.200 0.030 0.000 0.997 161 S CB 0.391 63.586 63.200 -0.008 0.000 0.956 161 S HN 0.437 nan 8.310 nan 0.000 0.535 162 R N 0.185 120.698 120.500 0.022 0.000 2.740 162 R HA 0.678 4.993 4.340 -0.042 0.000 0.273 162 R C -1.963 174.393 176.300 0.092 0.000 0.998 162 R CA -0.648 55.471 56.100 0.031 0.000 0.900 162 R CB 2.100 32.294 30.300 -0.176 0.000 1.223 162 R HN 0.293 nan 8.270 nan 0.000 0.466 163 L N 3.068 124.389 121.223 0.164 0.000 2.356 163 L HA 0.680 4.995 4.340 -0.042 0.000 0.277 163 L C -1.336 175.682 176.870 0.247 0.000 0.996 163 L CA -0.742 54.185 54.840 0.146 0.000 0.822 163 L CB 1.470 43.568 42.059 0.064 0.000 1.256 163 L HN 0.698 nan 8.230 nan 0.000 0.413 164 I N 5.516 126.197 120.570 0.185 0.000 2.730 164 I HA 0.658 4.803 4.170 -0.042 0.000 0.298 164 I C -1.208 174.985 176.117 0.126 0.000 1.089 164 I CA -0.763 60.652 61.300 0.191 0.000 1.041 164 I CB 2.260 40.342 38.000 0.137 0.000 1.235 164 I HN 0.512 nan 8.210 nan 0.000 0.423 165 V N 2.976 122.957 119.914 0.112 0.000 2.823 165 V HA 0.896 4.991 4.120 -0.042 0.000 0.312 165 V C -0.138 175.977 176.094 0.034 0.000 1.072 165 V CA -0.462 61.885 62.300 0.078 0.000 0.937 165 V CB 1.385 33.260 31.823 0.087 0.000 1.013 165 V HN 0.826 nan 8.190 nan 0.000 0.430 166 G N 4.036 112.866 108.800 0.051 0.000 2.335 166 G HA2 0.655 4.590 3.960 -0.042 0.000 0.314 166 G HA3 0.655 4.590 3.960 -0.042 0.000 0.314 166 G C -0.660 174.234 174.900 -0.010 0.000 1.129 166 G CA -0.771 44.357 45.100 0.047 0.000 0.912 166 G HN 0.770 nan 8.290 nan 0.000 0.443 167 M N 1.558 121.102 119.600 -0.093 0.000 2.826 167 M HA 0.391 4.846 4.480 -0.042 0.000 0.288 167 M C 0.280 176.362 176.300 -0.364 0.000 1.141 167 M CA -1.240 53.878 55.300 -0.304 0.000 0.816 167 M CB 1.103 33.584 32.600 -0.198 0.000 1.704 167 M HN 0.582 nan 8.290 nan 0.000 0.497 168 N N 0.981 119.368 118.700 -0.521 0.000 2.326 168 N HA 0.074 4.789 4.740 -0.042 0.000 0.239 168 N C -0.441 175.037 175.510 -0.054 0.000 1.301 168 N CA -0.048 52.870 53.050 -0.221 0.000 0.909 168 N CB -0.025 38.351 38.487 -0.185 0.000 1.156 168 N HN 0.746 nan 8.380 nan 0.000 0.462 169 N N -1.740 116.978 118.700 0.031 0.000 2.782 169 N HA -0.216 4.499 4.740 -0.042 0.000 0.251 169 N C -0.616 174.903 175.510 0.015 0.000 1.101 169 N CA 1.139 54.199 53.050 0.016 0.000 0.764 169 N CB -1.784 36.695 38.487 -0.013 0.000 1.122 169 N HN 0.814 nan 8.380 nan 0.000 0.561 170 S N -0.649 115.080 115.700 0.048 0.000 3.491 170 S HA -0.278 4.167 4.470 -0.042 0.000 0.371 170 S C 0.192 174.803 174.600 0.019 0.000 0.980 170 S CA 1.765 59.992 58.200 0.045 0.000 1.204 170 S CB -0.926 62.290 63.200 0.026 0.000 0.915 170 S HN 0.738 nan 8.310 nan 0.000 0.482 171 Q N -0.295 119.508 119.800 0.004 0.000 2.451 171 Q HA 0.803 5.118 4.340 -0.042 0.000 0.281 171 Q C -0.215 175.772 176.000 -0.021 0.000 1.099 171 Q CA -0.781 55.019 55.803 -0.004 0.000 0.806 171 Q CB 2.160 30.888 28.738 -0.017 0.000 1.419 171 Q HN 0.583 nan 8.270 nan 0.000 0.427 172 V N -1.697 118.198 119.914 -0.032 0.000 3.019 172 V HA 0.737 4.832 4.120 -0.042 0.000 0.317 172 V C -0.952 175.111 176.094 -0.052 0.000 1.094 172 V CA -0.727 61.531 62.300 -0.069 0.000 1.000 172 V CB 1.670 33.362 31.823 -0.219 0.000 1.060 172 V HN 1.014 nan 8.190 nan 0.000 0.443 173 Q N 2.286 122.063 119.800 -0.039 0.000 2.284 173 Q HA 0.504 4.819 4.340 -0.042 0.000 0.269 173 Q C -1.900 174.073 176.000 -0.045 0.000 1.026 173 Q CA -0.717 55.009 55.803 -0.128 0.000 0.831 173 Q CB 2.478 31.122 28.738 -0.156 0.000 1.322 173 Q HN 1.020 nan 8.270 nan 0.000 0.419 174 W N 3.449 124.569 121.300 -0.300 0.000 2.950 174 W HA 0.743 5.377 4.660 -0.043 0.000 0.340 174 W C -2.092 174.148 176.519 -0.465 0.000 1.139 174 W CA -0.984 56.237 57.345 -0.207 0.000 1.188 174 W CB 0.643 30.034 29.460 -0.115 0.000 1.426 174 W HN 0.508 nan 8.180 nan 0.000 0.531 175 F N 1.593 121.666 119.950 0.205 0.000 2.593 175 F HA 0.554 5.078 4.527 -0.005 0.000 0.320 175 F C 0.691 176.646 175.800 0.258 0.000 1.060 175 F CA -1.455 56.586 58.000 0.069 0.000 0.940 175 F CB 1.693 40.679 39.000 -0.023 0.000 1.268 175 F HN 0.287 nan 8.300 nan 0.000 0.475 176 R N 1.445 122.167 120.500 0.371 0.000 2.500 176 R HA 0.792 5.107 4.340 -0.042 0.000 0.275 176 R C -1.576 174.845 176.300 0.202 0.000 1.051 176 R CA -0.617 55.651 56.100 0.280 0.000 1.088 176 R CB 0.832 31.268 30.300 0.228 0.000 1.063 176 R HN 0.667 nan 8.270 nan 0.000 0.511 177 L N 1.784 123.106 121.223 0.165 0.000 2.362 177 L HA 0.486 4.801 4.340 -0.042 0.000 0.271 177 L C -2.208 174.749 176.870 0.145 0.000 1.002 177 L CA -2.723 52.232 54.840 0.192 0.000 0.818 177 L CB 2.145 44.349 42.059 0.242 0.000 1.298 177 L HN 0.480 nan 8.230 nan 0.000 0.420 178 P HA 0.111 nan 4.420 nan 0.000 0.269 178 P C -0.505 176.906 177.300 0.185 0.000 1.217 178 P CA -0.300 62.921 63.100 0.200 0.000 0.783 178 P CB 0.466 32.220 31.700 0.091 0.000 0.898 179 L N 1.204 122.556 121.223 0.214 0.000 2.483 179 L HA 0.089 4.404 4.340 -0.042 0.000 0.276 179 L C 0.572 177.491 176.870 0.082 0.000 1.213 179 L CA 0.264 55.165 54.840 0.101 0.000 0.843 179 L CB 0.087 42.159 42.059 0.021 0.000 1.107 179 L HN 0.473 nan 8.230 nan 0.000 0.487 180 C N 2.760 122.102 119.300 0.069 0.000 2.431 180 C HA 0.333 4.768 4.460 -0.042 0.000 0.321 180 C C 1.242 176.258 174.990 0.042 0.000 1.202 180 C CA -0.626 58.424 59.018 0.054 0.000 1.398 180 C CB 1.070 28.845 27.740 0.058 0.000 2.047 180 C HN 0.982 nan 8.230 nan 0.000 0.465 181 E N 1.717 121.932 120.200 0.025 0.000 2.160 181 E HA -0.165 4.160 4.350 -0.042 0.000 0.195 181 E C 1.004 177.617 176.600 0.021 0.000 0.991 181 E CA 1.991 58.401 56.400 0.016 0.000 0.810 181 E CB 0.012 29.717 29.700 0.008 0.000 0.742 181 E HN 0.813 nan 8.360 nan 0.000 0.466 182 D N 0.211 120.623 120.400 0.020 0.000 2.348 182 D HA -0.075 4.540 4.640 -0.042 0.000 0.216 182 D C 0.017 176.323 176.300 0.011 0.000 0.970 182 D CA 0.700 54.707 54.000 0.012 0.000 0.889 182 D CB -0.006 40.799 40.800 0.008 0.000 0.912 182 D HN 0.066 nan 8.370 nan 0.000 0.524 183 D N 0.645 121.067 120.400 0.036 0.000 2.365 183 D HA 0.015 4.630 4.640 -0.042 0.000 0.237 183 D C 0.450 176.811 176.300 0.102 0.000 1.190 183 D CA -0.356 53.671 54.000 0.045 0.000 0.867 183 D CB 0.222 41.085 40.800 0.105 0.000 1.050 183 D HN 0.061 nan 8.370 nan 0.000 0.491 184 N N 3.296 121.993 118.700 -0.004 0.000 2.276 184 N HA 0.172 4.888 4.740 -0.042 0.000 0.212 184 N C 0.611 176.034 175.510 -0.146 0.000 1.127 184 N CA -0.110 52.950 53.050 0.017 0.000 0.834 184 N CB 0.280 38.744 38.487 -0.040 0.000 1.014 184 N HN 0.495 nan 8.380 nan 0.000 0.491 185 G N 0.133 108.633 108.800 -0.500 0.000 2.731 185 G HA2 -0.180 3.755 3.960 -0.042 0.000 0.686 185 G HA3 -0.180 3.755 3.960 -0.042 0.000 0.686 185 G C -1.030 173.311 174.900 -0.931 0.000 1.395 185 G CA -0.483 43.791 45.100 -1.376 0.000 0.870 185 G HN 0.244 nan 8.290 nan 0.000 0.591 186 T N 1.973 115.812 114.554 -1.191 0.000 2.791 186 T HA 0.567 4.892 4.350 -0.042 0.000 0.288 186 T C 0.306 174.619 174.700 -0.644 0.000 0.999 186 T CA -0.351 61.182 62.100 -0.945 0.000 0.952 186 T CB 1.165 69.187 68.868 -1.410 0.000 0.938 186 T HN 0.603 nan 8.240 nan 0.000 0.444 187 I N 3.325 123.695 120.570 -0.332 0.000 2.396 187 I HA 0.402 4.547 4.170 -0.042 0.000 0.292 187 I C 0.576 176.675 176.117 -0.030 0.000 0.999 187 I CA -0.096 61.106 61.300 -0.163 0.000 1.310 187 I CB 0.881 38.806 38.000 -0.125 0.000 1.404 187 I HN 0.599 nan 8.210 nan 0.000 0.496 188 E N 3.953 124.180 120.200 0.046 0.000 2.390 188 E HA 0.334 4.660 4.350 -0.042 0.000 0.277 188 E C -1.103 175.558 176.600 0.101 0.000 0.939 188 E CA -1.007 55.469 56.400 0.127 0.000 0.769 188 E CB 1.757 31.631 29.700 0.290 0.000 1.251 188 E HN 0.348 nan 8.360 nan 0.000 0.450 189 E N 0.887 121.148 120.200 0.102 0.000 2.415 189 E HA -0.004 4.321 4.350 -0.042 0.000 0.262 189 E C 0.760 177.435 176.600 0.124 0.000 1.038 189 E CA 0.305 56.751 56.400 0.076 0.000 0.921 189 E CB 0.963 30.693 29.700 0.050 0.000 0.950 189 E HN 0.608 nan 8.360 nan 0.000 0.438 190 S N 1.180 116.932 115.700 0.086 0.000 2.528 190 S HA 0.095 4.540 4.470 -0.042 0.000 0.219 190 S C 1.365 175.999 174.600 0.056 0.000 0.985 190 S CA 0.384 58.657 58.200 0.121 0.000 0.914 190 S CB 0.141 63.381 63.200 0.067 0.000 0.776 190 S HN 0.758 nan 8.310 nan 0.000 0.526 191 G N 0.705 109.513 108.800 0.013 0.000 2.143 191 G HA2 -0.205 3.730 3.960 -0.042 0.000 0.249 191 G HA3 -0.205 3.730 3.960 -0.042 0.000 0.249 191 G C -0.198 174.670 174.900 -0.053 0.000 0.981 191 G CA 0.431 45.510 45.100 -0.035 0.000 0.665 191 G HN 0.560 nan 8.290 nan 0.000 0.528 192 L N -0.873 120.326 121.223 -0.041 0.000 2.354 192 L HA 0.574 4.889 4.340 -0.042 0.000 0.269 192 L C 1.291 178.109 176.870 -0.086 0.000 1.005 192 L CA -0.726 54.082 54.840 -0.054 0.000 0.819 192 L CB 1.848 43.892 42.059 -0.025 0.000 1.311 192 L HN 0.076 nan 8.230 nan 0.000 0.423 193 K N 1.506 121.808 120.400 -0.164 0.000 2.098 193 K HA 0.067 4.362 4.320 -0.042 0.000 0.203 193 K C -0.047 176.307 176.600 -0.411 0.000 1.051 193 K CA 0.805 56.885 56.287 -0.345 0.000 0.957 193 K CB 0.201 32.363 32.500 -0.563 0.000 0.738 193 K HN 0.448 nan 8.250 nan 0.000 0.447 194 Y N 1.403 121.700 120.300 -0.004 0.000 2.496 194 Y HA 0.149 4.673 4.550 -0.042 0.000 0.325 194 Y C 0.263 176.175 175.900 0.019 0.000 1.271 194 Y CA -1.015 57.086 58.100 0.002 0.000 1.368 194 Y CB 0.496 38.949 38.460 -0.012 0.000 1.415 194 Y HN 0.028 nan 8.280 nan 0.000 0.527 195 Q N 1.246 121.189 119.800 0.238 0.000 2.310 195 Q HA 0.008 4.323 4.340 -0.042 0.000 0.315 195 Q C -1.016 175.068 176.000 0.139 0.000 1.081 195 Q CA 0.180 56.086 55.803 0.171 0.000 0.981 195 Q CB 0.204 29.006 28.738 0.107 0.000 1.184 195 Q HN 0.464 nan 8.270 nan 0.000 0.389 196 I N 4.859 125.540 120.570 0.184 0.000 2.416 196 I HA 0.042 4.187 4.170 -0.042 0.000 0.288 196 I C 1.237 177.445 176.117 0.153 0.000 1.051 196 I CA -0.448 60.945 61.300 0.155 0.000 1.375 196 I CB 0.868 38.970 38.000 0.170 0.000 1.407 196 I HN 0.687 nan 8.210 nan 0.000 0.516 197 R N 2.651 123.203 120.500 0.087 0.000 2.074 197 R HA 0.197 4.512 4.340 -0.042 0.000 0.218 197 R C -0.036 176.329 176.300 0.108 0.000 1.137 197 R CA 0.758 56.899 56.100 0.069 0.000 0.998 197 R CB -0.153 30.163 30.300 0.027 0.000 0.895 197 R HN 0.605 nan 8.270 nan 0.000 0.442 198 D N -1.229 119.226 120.400 0.091 0.000 2.570 198 D HA 0.350 4.965 4.640 -0.042 0.000 0.244 198 D C -1.658 174.700 176.300 0.096 0.000 1.178 198 D CA -0.565 53.496 54.000 0.102 0.000 0.881 198 D CB 2.537 43.386 40.800 0.081 0.000 1.453 198 D HN -0.207 nan 8.370 nan 0.000 0.447 199 V N 0.405 120.386 119.914 0.112 0.000 2.925 199 V HA 0.930 5.026 4.120 -0.042 0.000 0.311 199 V C -1.661 174.524 176.094 0.151 0.000 1.104 199 V CA -0.291 62.082 62.300 0.121 0.000 0.954 199 V CB 1.671 33.553 31.823 0.098 0.000 1.022 199 V HN 0.798 nan 8.190 nan 0.000 0.427 200 A N 6.045 128.986 122.820 0.202 0.000 2.437 200 A HA 0.745 5.040 4.320 -0.042 0.000 0.293 200 A C -1.208 176.564 177.584 0.313 0.000 1.038 200 A CA -0.579 51.623 52.037 0.276 0.000 0.708 200 A CB 1.248 20.459 19.000 0.351 0.000 1.251 200 A HN 0.915 nan 8.150 nan 0.000 0.409 201 L N 2.751 124.115 121.223 0.236 0.000 2.456 201 L HA 0.233 4.548 4.340 -0.042 0.000 0.272 201 L C 0.268 177.149 176.870 0.019 0.000 1.189 201 L CA -0.124 54.818 54.840 0.171 0.000 0.846 201 L CB 0.479 42.627 42.059 0.149 0.000 1.111 201 L HN 0.610 nan 8.230 nan 0.000 0.475 202 L N 3.333 124.497 121.223 -0.099 0.000 2.472 202 L HA 0.235 4.550 4.340 -0.042 0.000 0.260 202 L C -1.979 174.697 176.870 -0.324 0.000 1.209 202 L CA -1.834 52.772 54.840 -0.390 0.000 0.817 202 L CB -0.056 41.864 42.059 -0.232 0.000 1.106 202 L HN 0.344 nan 8.230 nan 0.000 0.479 203 P HA -0.042 nan 4.420 nan 0.000 0.258 203 P C 0.127 177.387 177.300 -0.067 0.000 1.187 203 P CA 0.128 63.110 63.100 -0.197 0.000 0.767 203 P CB 0.602 32.208 31.700 -0.157 0.000 0.770 204 K N 5.439 125.823 120.400 -0.027 0.000 2.209 204 K HA -0.343 3.952 4.320 -0.042 0.000 0.220 204 K C 1.298 177.917 176.600 0.031 0.000 1.002 204 K CA 2.679 58.974 56.287 0.013 0.000 0.947 204 K CB -0.879 31.630 32.500 0.014 0.000 0.891 204 K HN 0.412 nan 8.250 nan 0.000 0.476 205 E N 0.282 120.498 120.200 0.026 0.000 2.187 205 E HA -0.223 4.103 4.350 -0.042 0.000 0.199 205 E C 2.100 178.738 176.600 0.063 0.000 1.004 205 E CA 1.941 58.364 56.400 0.038 0.000 0.813 205 E CB -0.224 29.495 29.700 0.031 0.000 0.736 205 E HN 0.604 nan 8.360 nan 0.000 0.468 206 Q N 0.233 120.081 119.800 0.080 0.000 2.432 206 Q HA 0.006 4.321 4.340 -0.042 0.000 0.205 206 Q C -0.432 175.712 176.000 0.239 0.000 0.945 206 Q CA 0.144 56.044 55.803 0.161 0.000 0.924 206 Q CB 0.098 28.953 28.738 0.194 0.000 1.016 206 Q HN 0.284 nan 8.270 nan 0.000 0.503 207 E N 0.047 120.356 120.200 0.183 0.000 2.369 207 E HA -0.216 4.109 4.350 -0.042 0.000 0.165 207 E C -0.172 176.577 176.600 0.247 0.000 1.622 207 E CA 0.236 56.804 56.400 0.280 0.000 0.660 207 E CB -1.304 28.550 29.700 0.257 0.000 1.085 207 E HN 0.512 nan 8.360 nan 0.000 0.346 208 G N 0.393 109.171 108.800 -0.036 0.000 2.561 208 G HA2 0.629 4.564 3.960 -0.042 0.000 0.310 208 G HA3 0.629 4.564 3.960 -0.042 0.000 0.310 208 G C -1.630 172.971 174.900 -0.498 0.000 1.292 208 G CA -0.282 44.397 45.100 -0.701 0.000 0.811 208 G HN 0.378 nan 8.290 nan 0.000 0.482 209 Y N -2.667 117.253 120.300 -0.633 0.000 2.641 209 Y HA 0.837 5.365 4.550 -0.037 0.000 0.333 209 Y C -0.459 175.279 175.900 -0.270 0.000 1.174 209 Y CA -1.398 56.516 58.100 -0.311 0.000 1.057 209 Y CB 1.142 39.465 38.460 -0.228 0.000 1.322 209 Y HN 1.268 nan 8.280 nan 0.000 0.457 210 A N 0.954 123.824 122.820 0.084 0.000 2.355 210 A HA 0.814 5.109 4.320 -0.042 0.000 0.317 210 A C -1.391 176.246 177.584 0.088 0.000 1.094 210 A CA -0.646 51.387 52.037 -0.006 0.000 0.764 210 A CB 0.905 19.933 19.000 0.047 0.000 1.230 210 A HN 0.938 nan 8.150 nan 0.000 0.448 211 C N 1.758 121.062 119.300 0.006 0.000 2.498 211 C HA 0.798 5.233 4.460 -0.042 0.000 0.316 211 C C 0.624 175.573 174.990 -0.069 0.000 1.209 211 C CA -0.569 58.464 59.018 0.025 0.000 1.518 211 C CB 1.112 28.892 27.740 0.068 0.000 2.147 211 C HN 0.982 nan 8.230 nan 0.000 0.483 212 S N 2.059 117.735 115.700 -0.039 0.000 2.549 212 S HA 0.850 5.295 4.470 -0.042 0.000 0.297 212 S C -0.281 174.304 174.600 -0.025 0.000 1.115 212 S CA -0.381 57.775 58.200 -0.074 0.000 1.059 212 S CB 1.508 64.676 63.200 -0.053 0.000 1.046 212 S HN 0.994 nan 8.310 nan 0.000 0.506 213 S N 1.363 117.043 115.700 -0.034 0.000 2.766 213 S HA 0.515 4.960 4.470 -0.042 0.000 0.307 213 S C 1.072 175.679 174.600 0.011 0.000 1.121 213 S CA -0.781 57.427 58.200 0.013 0.000 0.980 213 S CB 0.336 63.556 63.200 0.033 0.000 1.159 213 S HN 1.073 nan 8.310 nan 0.000 0.546 214 I N -1.665 118.917 120.570 0.020 0.000 3.428 214 I HA 0.192 4.337 4.170 -0.042 0.000 0.286 214 I C 0.449 176.544 176.117 -0.038 0.000 1.287 214 I CA 0.448 61.735 61.300 -0.022 0.000 1.396 214 I CB -0.425 37.543 38.000 -0.053 0.000 1.062 214 I HN 0.651 nan 8.210 nan 0.000 0.471 215 D N 1.436 121.833 120.400 -0.005 0.000 3.008 215 D HA 0.167 4.783 4.640 -0.042 0.000 0.312 215 D C 1.015 177.333 176.300 0.030 0.000 1.361 215 D CA -0.281 53.707 54.000 -0.019 0.000 0.858 215 D CB 0.043 40.823 40.800 -0.033 0.000 1.098 215 D HN 0.362 nan 8.370 nan 0.000 0.482 216 G N 1.620 110.456 108.800 0.059 0.000 2.371 216 G HA2 -0.309 3.626 3.960 -0.042 0.000 0.299 216 G HA3 -0.309 3.626 3.960 -0.042 0.000 0.299 216 G C -0.144 174.772 174.900 0.026 0.000 1.014 216 G CA 0.171 45.333 45.100 0.104 0.000 1.097 216 G HN 0.568 nan 8.290 nan 0.000 0.512 217 R N -1.845 118.621 120.500 -0.057 0.000 2.739 217 R HA 0.723 5.038 4.340 -0.042 0.000 0.271 217 R C -1.165 174.920 176.300 -0.358 0.000 1.010 217 R CA -0.993 54.983 56.100 -0.207 0.000 0.897 217 R CB 2.444 32.664 30.300 -0.134 0.000 1.236 217 R HN 0.184 nan 8.270 nan 0.000 0.466 218 V N 0.982 120.482 119.914 -0.691 0.000 2.623 218 V HA 0.652 4.747 4.120 -0.042 0.000 0.304 218 V C -0.940 174.730 176.094 -0.707 0.000 1.054 218 V CA -0.778 61.057 62.300 -0.774 0.000 0.882 218 V CB 1.849 32.903 31.823 -1.283 0.000 1.002 218 V HN 0.927 nan 8.190 nan 0.000 0.424 219 A N 4.447 127.009 122.820 -0.429 0.000 2.318 219 A HA 0.874 5.170 4.320 -0.042 0.000 0.324 219 A C -0.851 176.474 177.584 -0.431 0.000 1.170 219 A CA -0.561 51.253 52.037 -0.372 0.000 0.810 219 A CB 1.590 20.457 19.000 -0.222 0.000 1.198 219 A HN 0.703 nan 8.150 nan 0.000 0.484 220 V N 2.729 122.287 119.914 -0.594 0.000 2.347 220 V HA 0.443 4.538 4.120 -0.042 0.000 0.280 220 V C -0.082 175.552 176.094 -0.768 0.000 1.021 220 V CA -0.275 61.589 62.300 -0.726 0.000 0.847 220 V CB 0.997 32.245 31.823 -0.960 0.000 0.990 220 V HN 1.007 nan 8.190 nan 0.000 0.444 221 E N 3.047 122.590 120.200 -1.095 0.000 2.281 221 E HA 0.767 5.092 4.350 -0.042 0.000 0.262 221 E C -1.600 174.111 176.600 -1.481 0.000 0.933 221 E CA -0.469 55.273 56.400 -1.096 0.000 0.809 221 E CB 1.938 30.951 29.700 -1.144 0.000 1.242 221 E HN 0.407 nan 8.360 nan 0.000 0.418 222 F N 1.029 120.638 119.950 -0.569 0.000 2.556 222 F HA 0.438 4.941 4.527 -0.041 0.000 0.314 222 F C -0.661 174.956 175.800 -0.304 0.000 1.106 222 F CA -0.698 57.032 58.000 -0.450 0.000 0.911 222 F CB 1.128 40.008 39.000 -0.200 0.000 1.190 222 F HN 0.317 nan 8.300 nan 0.000 0.448 223 F N 2.191 122.201 119.950 0.099 0.000 2.434 223 F HA 0.182 4.685 4.527 -0.041 0.000 0.358 223 F C 0.615 176.473 175.800 0.095 0.000 1.136 223 F CA -0.477 57.560 58.000 0.062 0.000 1.157 223 F CB 0.119 39.034 39.000 -0.141 0.000 1.167 223 F HN 0.350 nan 8.300 nan 0.000 0.539 224 D N 3.413 123.968 120.400 0.259 0.000 2.767 224 D HA 0.078 4.693 4.640 -0.042 0.000 0.231 224 D C -0.362 176.033 176.300 0.158 0.000 1.105 224 D CA 0.265 54.368 54.000 0.171 0.000 1.024 224 D CB -0.394 40.483 40.800 0.127 0.000 1.123 224 D HN 0.578 nan 8.370 nan 0.000 0.470 234 K N 1.194 121.503 120.400 -0.151 0.000 3.101 234 K HA 0.346 4.641 4.320 -0.042 0.000 0.229 234 K C 0.416 177.158 176.600 0.238 0.000 1.232 234 K CA -0.581 55.673 56.287 -0.056 0.000 1.210 234 K CB -0.503 31.881 32.500 -0.192 0.000 1.284 234 K HN 0.717 nan 8.250 nan 0.000 0.448 235 R N 0.618 121.323 120.500 0.341 0.000 2.801 235 R HA 0.543 4.858 4.340 -0.042 0.000 0.273 235 R C -0.251 176.289 176.300 0.399 0.000 1.080 235 R CA -0.467 55.871 56.100 0.395 0.000 1.197 235 R CB 0.112 30.507 30.300 0.158 0.000 1.109 235 R HN 0.281 nan 8.270 nan 0.000 0.535 236 F N -3.497 116.511 119.950 0.097 0.000 2.842 236 F HA 0.724 5.227 4.527 -0.040 0.000 0.319 236 F C -2.139 173.691 175.800 0.050 0.000 1.159 236 F CA -0.863 57.185 58.000 0.079 0.000 0.902 236 F CB 0.778 39.845 39.000 0.112 0.000 1.311 236 F HN 0.880 nan 8.300 nan 0.000 0.453 237 A N 1.396 124.329 122.820 0.189 0.000 2.539 237 A HA 0.918 5.213 4.320 -0.042 0.000 0.296 237 A C -1.872 175.847 177.584 0.225 0.000 1.073 237 A CA -0.614 51.411 52.037 -0.021 0.000 0.700 237 A CB 1.541 20.478 19.000 -0.106 0.000 1.296 237 A HN 1.587 nan 8.150 nan 0.000 0.405 238 F N -1.004 118.917 119.950 -0.049 0.000 2.599 238 F HA 0.867 5.369 4.527 -0.041 0.000 0.311 238 F C -0.298 175.434 175.800 -0.114 0.000 1.076 238 F CA -1.130 56.839 58.000 -0.051 0.000 0.937 238 F CB 1.337 40.281 39.000 -0.093 0.000 1.282 238 F HN 0.569 nan 8.300 nan 0.000 0.460 239 R N 0.948 121.519 120.500 0.119 0.000 2.500 239 R HA 0.825 5.140 4.340 -0.042 0.000 0.277 239 R C -1.014 175.380 176.300 0.156 0.000 1.026 239 R CA -0.407 55.729 56.100 0.060 0.000 1.058 239 R CB 1.302 31.660 30.300 0.096 0.000 1.078 239 R HN 1.057 nan 8.270 nan 0.000 0.509 240 C N -1.304 118.072 119.300 0.127 0.000 3.306 240 C HA 0.399 4.834 4.460 -0.042 0.000 0.335 240 C C -0.576 174.533 174.990 0.198 0.000 1.382 240 C CA -1.158 57.979 59.018 0.197 0.000 1.254 240 C CB 1.279 29.151 27.740 0.221 0.000 1.555 240 C HN 1.050 nan 8.230 nan 0.000 0.463 241 H N -0.284 118.934 119.070 0.247 0.000 2.692 241 H HA -0.105 4.426 4.556 -0.041 0.000 0.316 241 H C -0.007 175.451 175.328 0.217 0.000 1.176 241 H CA 1.410 57.564 56.048 0.177 0.000 1.142 241 H CB -0.864 28.992 29.762 0.156 0.000 1.475 241 H HN 0.650 nan 8.280 nan 0.000 0.423 242 R N 0.400 121.037 120.500 0.227 0.000 2.832 242 R HA 0.606 4.921 4.340 -0.042 0.000 0.271 242 R C 0.317 176.736 176.300 0.198 0.000 0.996 242 R CA -1.085 55.158 56.100 0.239 0.000 0.977 242 R CB 2.211 32.606 30.300 0.157 0.000 1.168 242 R HN 0.171 nan 8.270 nan 0.000 0.482 243 L N 2.448 123.801 121.223 0.217 0.000 2.388 243 L HA 0.394 4.709 4.340 -0.042 0.000 0.267 243 L C -0.789 176.144 176.870 0.104 0.000 0.995 243 L CA -0.348 54.587 54.840 0.159 0.000 0.864 243 L CB 0.977 43.171 42.059 0.224 0.000 1.216 243 L HN 0.553 nan 8.230 nan 0.000 0.430 244 N N 5.505 124.249 118.700 0.073 0.000 2.401 244 N HA 0.391 5.106 4.740 -0.042 0.000 0.255 244 N C -0.650 174.884 175.510 0.039 0.000 1.110 244 N CA -0.349 52.732 53.050 0.052 0.000 0.949 244 N CB 1.219 39.733 38.487 0.046 0.000 1.110 244 N HN 0.421 nan 8.380 nan 0.000 0.490 245 L N 1.594 122.837 121.223 0.033 0.000 2.421 245 L HA 0.305 4.620 4.340 -0.042 0.000 0.267 245 L C 1.847 178.728 176.870 0.018 0.000 1.036 245 L CA -0.797 54.058 54.840 0.025 0.000 0.829 245 L CB 0.740 42.813 42.059 0.024 0.000 1.437 245 L HN 0.449 nan 8.230 nan 0.000 0.488 246 K N -0.124 120.284 120.400 0.013 0.000 2.026 246 K HA -0.164 4.131 4.320 -0.042 0.000 0.208 246 K C 0.704 177.309 176.600 0.009 0.000 1.048 246 K CA 2.117 58.410 56.287 0.010 0.000 0.929 246 K CB 0.145 32.649 32.500 0.008 0.000 0.713 246 K HN 0.630 nan 8.250 nan 0.000 0.439 247 D N -1.004 119.400 120.400 0.007 0.000 2.716 247 D HA 0.040 4.655 4.640 -0.042 0.000 0.273 247 D C 0.077 176.380 176.300 0.004 0.000 1.024 247 D CA 0.589 54.592 54.000 0.005 0.000 0.944 247 D CB 0.734 41.535 40.800 0.002 0.000 1.186 247 D HN 0.053 nan 8.370 nan 0.000 0.485 248 T N 1.302 115.858 114.554 0.002 0.000 2.840 248 T HA 0.338 4.663 4.350 -0.042 0.000 0.287 248 T C -0.234 174.466 174.700 0.001 0.000 0.991 248 T CA -0.614 61.485 62.100 -0.002 0.000 0.964 248 T CB 1.811 70.672 68.868 -0.012 0.000 0.954 248 T HN -0.093 nan 8.240 nan 0.000 0.438 249 N N 1.615 120.318 118.700 0.005 0.000 2.467 249 N HA 0.436 5.151 4.740 -0.042 0.000 0.262 249 N C -1.029 174.477 175.510 -0.006 0.000 1.234 249 N CA -0.732 52.327 53.050 0.015 0.000 0.952 249 N CB 0.488 38.991 38.487 0.027 0.000 1.158 249 N HN 0.221 nan 8.380 nan 0.000 0.463 250 L N 1.473 122.703 121.223 0.011 0.000 2.322 250 L HA 0.555 4.870 4.340 -0.042 0.000 0.281 250 L C -0.507 176.345 176.870 -0.029 0.000 1.014 250 L CA -0.501 54.302 54.840 -0.062 0.000 0.815 250 L CB 1.245 43.288 42.059 -0.028 0.000 1.247 250 L HN 0.584 nan 8.230 nan 0.000 0.421 251 A N 3.822 126.553 122.820 -0.147 0.000 2.304 251 A HA 0.741 5.036 4.320 -0.042 0.000 0.314 251 A C -1.473 176.023 177.584 -0.146 0.000 1.187 251 A CA -0.365 51.649 52.037 -0.038 0.000 0.810 251 A CB 0.376 19.357 19.000 -0.032 0.000 1.183 251 A HN 0.516 nan 8.150 nan 0.000 0.487 252 Y N 1.940 122.257 120.300 0.029 0.000 2.457 252 Y HA 0.499 5.024 4.550 -0.042 0.000 0.333 252 Y C -2.206 173.689 175.900 -0.008 0.000 1.119 252 Y CA -2.479 55.625 58.100 0.007 0.000 1.143 252 Y CB 1.141 39.621 38.460 0.034 0.000 1.230 252 Y HN 0.461 nan 8.280 nan 0.000 0.469 253 P HA 0.030 nan 4.420 nan 0.000 0.268 253 P C -0.900 176.391 177.300 -0.015 0.000 1.205 253 P CA 0.041 63.154 63.100 0.022 0.000 0.771 253 P CB 0.522 32.212 31.700 -0.016 0.000 0.858 254 V N 4.720 124.605 119.914 -0.048 0.000 2.247 254 V HA 0.087 4.182 4.120 -0.042 0.000 0.262 254 V C 1.258 177.301 176.094 -0.084 0.000 1.096 254 V CA -0.145 62.070 62.300 -0.142 0.000 0.895 254 V CB -0.041 31.738 31.823 -0.073 0.000 1.141 254 V HN 0.526 nan 8.190 nan 0.000 0.478 255 N N 1.839 120.489 118.700 -0.084 0.000 2.166 255 N HA -0.072 4.643 4.740 -0.042 0.000 0.186 255 N C 0.876 176.393 175.510 0.012 0.000 1.019 255 N CA 0.901 53.940 53.050 -0.018 0.000 0.856 255 N CB 0.257 38.740 38.487 -0.007 0.000 0.993 255 N HN 0.574 nan 8.380 nan 0.000 0.426 256 S N -0.134 115.561 115.700 -0.008 0.000 2.575 256 S HA 0.632 5.077 4.470 -0.042 0.000 0.278 256 S C -1.057 173.564 174.600 0.036 0.000 1.139 256 S CA -0.920 57.295 58.200 0.025 0.000 0.954 256 S CB 0.684 63.896 63.200 0.020 0.000 1.054 256 S HN 0.205 nan 8.310 nan 0.000 0.483 257 I N 1.102 121.703 120.570 0.052 0.000 2.730 257 I HA 0.882 5.027 4.170 -0.042 0.000 0.298 257 I C -0.921 175.232 176.117 0.061 0.000 1.089 257 I CA -0.619 60.714 61.300 0.056 0.000 1.041 257 I CB 2.138 40.146 38.000 0.013 0.000 1.235 257 I HN 0.715 nan 8.210 nan 0.000 0.423 258 E N 3.436 123.669 120.200 0.055 0.000 2.388 258 E HA 0.494 4.819 4.350 -0.042 0.000 0.280 258 E C -2.046 174.623 176.600 0.115 0.000 1.019 258 E CA -0.634 55.832 56.400 0.110 0.000 0.806 258 E CB 2.198 31.977 29.700 0.132 0.000 1.246 258 E HN 0.570 nan 8.360 nan 0.000 0.443 259 F N 1.314 121.427 119.950 0.273 0.000 2.397 259 F HA 0.331 4.832 4.527 -0.043 0.000 0.331 259 F C 0.642 176.631 175.800 0.315 0.000 1.090 259 F CA -0.487 57.711 58.000 0.330 0.000 1.065 259 F CB 1.768 40.912 39.000 0.240 0.000 1.184 259 F HN 0.305 nan 8.300 nan 0.000 0.499 260 S N 3.112 119.166 115.700 0.591 0.000 2.523 260 S HA 0.212 4.657 4.470 -0.042 0.000 0.275 260 S C -1.823 172.945 174.600 0.279 0.000 1.281 260 S CA -1.145 57.302 58.200 0.411 0.000 1.050 260 S CB 1.114 64.574 63.200 0.433 0.000 0.937 260 S HN 0.485 nan 8.310 nan 0.000 0.492 261 P HA -0.117 nan 4.420 nan 0.000 0.222 261 P C 1.162 178.516 177.300 0.090 0.000 1.147 261 P CA 0.739 63.922 63.100 0.138 0.000 0.790 261 P CB 0.270 32.042 31.700 0.121 0.000 0.780 262 R N -0.106 120.418 120.500 0.040 0.000 2.056 262 R HA -0.031 4.284 4.340 -0.042 0.000 0.220 262 R C 2.423 178.773 176.300 0.084 0.000 1.187 262 R CA 1.250 57.356 56.100 0.010 0.000 0.932 262 R CB -0.603 29.594 30.300 -0.172 0.000 0.821 262 R HN 0.281 nan 8.270 nan 0.000 0.449 263 H N 0.212 119.165 119.070 -0.195 0.000 2.551 263 H HA 0.152 4.683 4.556 -0.041 0.000 0.266 263 H C -0.072 175.063 175.328 -0.320 0.000 0.977 263 H CA 0.095 55.885 56.048 -0.431 0.000 1.163 263 H CB 0.391 29.540 29.762 -1.022 0.000 1.381 263 H HN 0.208 nan 8.280 nan 0.000 0.581 264 K N 0.181 120.626 120.400 0.074 0.000 3.117 264 K HA -0.177 4.118 4.320 -0.042 0.000 0.269 264 K C -0.934 176.000 176.600 0.558 0.000 1.098 264 K CA 0.217 56.682 56.287 0.297 0.000 0.785 264 K CB -1.970 30.642 32.500 0.188 0.000 1.242 264 K HN 0.310 nan 8.250 nan 0.000 0.491 265 F N 0.432 120.648 119.950 0.443 0.000 2.375 265 F HA 0.293 4.795 4.527 -0.042 0.000 0.333 265 F C 0.898 176.825 175.800 0.212 0.000 1.104 265 F CA -1.536 56.630 58.000 0.276 0.000 1.149 265 F CB 0.706 39.773 39.000 0.111 0.000 1.190 265 F HN -0.021 nan 8.300 nan 0.000 0.533 266 L N 3.858 125.194 121.223 0.188 0.000 2.275 266 L HA 0.355 4.670 4.340 -0.042 0.000 0.288 266 L C -1.446 175.416 176.870 -0.014 0.000 1.046 266 L CA -0.454 54.293 54.840 -0.155 0.000 0.805 266 L CB 0.163 42.044 42.059 -0.297 0.000 1.193 266 L HN 0.296 nan 8.230 nan 0.000 0.426 267 Y N 2.494 122.892 120.300 0.164 0.000 2.341 267 Y HA 0.622 5.147 4.550 -0.042 0.000 0.337 267 Y C 0.514 176.563 175.900 0.249 0.000 1.014 267 Y CA -0.566 57.697 58.100 0.272 0.000 1.111 267 Y CB 1.883 40.464 38.460 0.201 0.000 1.194 267 Y HN 0.671 nan 8.280 nan 0.000 0.462 268 T N -0.089 114.771 114.554 0.511 0.000 2.841 268 T HA 0.900 5.225 4.350 -0.042 0.000 0.283 268 T C -0.736 174.191 174.700 0.379 0.000 1.000 268 T CA -0.950 61.415 62.100 0.442 0.000 0.977 268 T CB 1.629 70.888 68.868 0.651 0.000 0.979 268 T HN 0.785 nan 8.240 nan 0.000 0.446 269 A N 1.999 124.861 122.820 0.071 0.000 2.330 269 A HA 0.912 5.207 4.320 -0.042 0.000 0.313 269 A C 0.315 177.684 177.584 -0.359 0.000 1.124 269 A CA -0.575 51.431 52.037 -0.052 0.000 0.774 269 A CB 1.076 20.054 19.000 -0.036 0.000 1.198 269 A HN 1.343 nan 8.150 nan 0.000 0.465 270 G N -0.341 108.168 108.800 -0.485 0.000 2.644 270 G HA2 0.479 4.414 3.960 -0.042 0.000 0.307 270 G HA3 0.479 4.414 3.960 -0.042 0.000 0.307 270 G C 0.419 175.237 174.900 -0.137 0.000 1.250 270 G CA -0.180 44.649 45.100 -0.451 0.000 0.996 270 G HN 0.591 nan 8.290 nan 0.000 0.489 271 S N -0.018 115.651 115.700 -0.053 0.000 2.650 271 S HA -0.008 4.437 4.470 -0.042 0.000 0.219 271 S C 1.440 175.946 174.600 -0.157 0.000 0.960 271 S CA 0.725 58.921 58.200 -0.006 0.000 0.925 271 S CB -0.028 63.241 63.200 0.116 0.000 0.775 271 S HN 0.719 nan 8.310 nan 0.000 0.525 272 D N 0.610 120.795 120.400 -0.358 0.000 2.349 272 D HA 0.130 4.745 4.640 -0.042 0.000 0.215 272 D C 1.277 177.414 176.300 -0.271 0.000 1.016 272 D CA 0.698 54.257 54.000 -0.736 0.000 0.870 272 D CB -0.539 39.852 40.800 -0.681 0.000 0.917 272 D HN 0.337 nan 8.370 nan 0.000 0.524 273 G N 0.098 108.835 108.800 -0.105 0.000 2.136 273 G HA2 -0.229 3.706 3.960 -0.042 0.000 0.242 273 G HA3 -0.229 3.706 3.960 -0.042 0.000 0.242 273 G C -0.158 174.811 174.900 0.114 0.000 0.989 273 G CA 0.273 45.376 45.100 0.005 0.000 0.682 273 G HN 0.346 nan 8.290 nan 0.000 0.522 274 I N 0.149 120.808 120.570 0.147 0.000 2.693 274 I HA 0.665 4.810 4.170 -0.042 0.000 0.303 274 I C 0.359 176.706 176.117 0.383 0.000 1.025 274 I CA -1.369 60.071 61.300 0.233 0.000 1.086 274 I CB 1.886 39.973 38.000 0.145 0.000 1.268 274 I HN 0.049 nan 8.210 nan 0.000 0.440 275 I N 3.061 123.885 120.570 0.423 0.000 2.389 275 I HA 0.404 4.549 4.170 -0.042 0.000 0.288 275 I C -0.490 175.925 176.117 0.496 0.000 0.999 275 I CA -0.145 61.424 61.300 0.450 0.000 1.129 275 I CB 1.505 39.678 38.000 0.287 0.000 1.288 275 I HN 0.489 nan 8.210 nan 0.000 0.444 276 S N 4.402 120.374 115.700 0.453 0.000 2.621 276 S HA 0.482 4.927 4.470 -0.042 0.000 0.302 276 S C -0.970 173.637 174.600 0.011 0.000 1.093 276 S CA -0.565 57.713 58.200 0.130 0.000 1.017 276 S CB 2.199 65.371 63.200 -0.048 0.000 1.077 276 S HN 0.711 nan 8.310 nan 0.000 0.517 277 C N 2.702 121.708 119.300 -0.490 0.000 2.417 277 C HA 0.873 5.308 4.460 -0.042 0.000 0.324 277 C C -1.819 172.591 174.990 -0.967 0.000 1.240 277 C CA -0.687 57.948 59.018 -0.638 0.000 1.632 277 C CB -0.616 26.834 27.740 -0.483 0.000 2.241 277 C HN 0.873 nan 8.230 nan 0.000 0.499 278 W N 3.761 124.819 121.300 -0.404 0.000 2.950 278 W HA 0.456 5.091 4.660 -0.041 0.000 0.340 278 W C -0.233 176.097 176.519 -0.315 0.000 1.139 278 W CA -0.608 56.519 57.345 -0.364 0.000 1.188 278 W CB 0.783 30.033 29.460 -0.351 0.000 1.426 278 W HN 0.615 nan 8.180 nan 0.000 0.531 279 N N 2.407 121.067 118.700 -0.067 0.000 2.511 279 N HA 0.238 4.953 4.740 -0.042 0.000 0.249 279 N C 0.186 175.784 175.510 0.146 0.000 0.971 279 N CA -0.157 52.898 53.050 0.008 0.000 0.938 279 N CB 0.982 39.392 38.487 -0.130 0.000 1.131 279 N HN 0.621 nan 8.380 nan 0.000 0.505 280 L N 2.127 123.533 121.223 0.305 0.000 2.465 280 L HA -0.066 4.249 4.340 -0.042 0.000 0.224 280 L C 1.499 178.540 176.870 0.285 0.000 1.145 280 L CA 0.556 55.642 54.840 0.410 0.000 0.834 280 L CB 0.062 42.450 42.059 0.549 0.000 0.944 280 L HN 0.440 nan 8.230 nan 0.000 0.451 281 Q N -0.181 119.740 119.800 0.201 0.000 2.033 281 Q HA -0.100 4.215 4.340 -0.042 0.000 0.196 281 Q C 2.357 178.366 176.000 0.015 0.000 0.970 281 Q CA 2.030 57.906 55.803 0.122 0.000 0.828 281 Q CB -0.540 28.277 28.738 0.131 0.000 0.895 281 Q HN 0.474 nan 8.270 nan 0.000 0.440 282 T N -2.473 112.080 114.554 -0.002 0.000 3.081 282 T HA 0.144 4.469 4.350 -0.042 0.000 0.255 282 T C 0.310 174.931 174.700 -0.131 0.000 1.113 282 T CA 0.005 62.068 62.100 -0.062 0.000 1.082 282 T CB -0.016 68.820 68.868 -0.052 0.000 0.939 282 T HN 0.253 nan 8.240 nan 0.000 0.506 283 R N 0.396 120.804 120.500 -0.154 0.000 3.525 283 R HA -0.132 4.183 4.340 -0.042 0.000 0.276 283 R C -0.249 175.967 176.300 -0.139 0.000 1.116 283 R CA 0.758 56.699 56.100 -0.264 0.000 0.745 283 R CB -1.814 28.149 30.300 -0.561 0.000 1.185 283 R HN 0.555 nan 8.270 nan 0.000 0.454 284 K N 1.533 121.878 120.400 -0.092 0.000 2.324 284 K HA 0.275 4.570 4.320 -0.042 0.000 0.253 284 K C -0.482 176.036 176.600 -0.136 0.000 0.932 284 K CA -0.814 55.417 56.287 -0.093 0.000 0.799 284 K CB 1.532 33.962 32.500 -0.116 0.000 1.154 284 K HN 0.009 nan 8.250 nan 0.000 0.425 285 K N 5.032 125.320 120.400 -0.187 0.000 2.416 285 K HA 0.060 4.355 4.320 -0.042 0.000 0.283 285 K C 0.693 176.983 176.600 -0.516 0.000 1.037 285 K CA 0.019 55.960 56.287 -0.576 0.000 0.995 285 K CB 0.470 32.485 32.500 -0.808 0.000 0.938 285 K HN 0.619 nan 8.250 nan 0.000 0.475 286 I N 3.639 123.845 120.570 -0.607 0.000 2.277 286 I HA -0.146 3.999 4.170 -0.042 0.000 0.243 286 I C 0.565 176.410 176.117 -0.453 0.000 1.094 286 I CA 1.028 62.025 61.300 -0.506 0.000 1.393 286 I CB -0.029 37.596 38.000 -0.624 0.000 1.078 286 I HN 0.708 nan 8.210 nan 0.000 0.417 287 K N -0.120 119.961 120.400 -0.532 0.000 2.615 287 K HA 0.268 4.563 4.320 -0.042 0.000 0.291 287 K C -1.246 175.075 176.600 -0.465 0.000 1.017 287 K CA -0.831 55.181 56.287 -0.460 0.000 0.882 287 K CB 1.510 33.743 32.500 -0.445 0.000 1.522 287 K HN -0.184 nan 8.250 nan 0.000 0.412 288 N N 1.378 119.853 118.700 -0.375 0.000 2.504 288 N HA 0.308 5.023 4.740 -0.042 0.000 0.280 288 N C -1.368 174.024 175.510 -0.196 0.000 1.052 288 N CA -0.421 52.491 53.050 -0.230 0.000 0.887 288 N CB 0.753 39.117 38.487 -0.205 0.000 1.323 288 N HN 0.425 nan 8.380 nan 0.000 0.509 289 F N 1.553 121.443 119.950 -0.099 0.000 2.490 289 F HA 0.293 4.795 4.527 -0.041 0.000 0.336 289 F C 1.560 177.189 175.800 -0.285 0.000 1.178 289 F CA -0.273 57.632 58.000 -0.159 0.000 1.301 289 F CB 0.498 39.431 39.000 -0.111 0.000 1.175 289 F HN 0.403 nan 8.300 nan 0.000 0.593 290 A N 2.478 125.191 122.820 -0.178 0.000 2.462 290 A HA 0.159 4.454 4.320 -0.042 0.000 0.243 290 A C 0.269 177.561 177.584 -0.487 0.000 1.076 290 A CA -0.652 51.224 52.037 -0.270 0.000 0.773 290 A CB -0.065 18.799 19.000 -0.228 0.000 1.010 290 A HN 0.774 nan 8.150 nan 0.000 0.493 291 K N 1.873 122.091 120.400 -0.303 0.000 2.491 291 K HA 0.031 4.326 4.320 -0.042 0.000 0.279 291 K C -0.147 176.240 176.600 -0.357 0.000 1.026 291 K CA 0.362 56.495 56.287 -0.257 0.000 1.070 291 K CB -0.076 32.354 32.500 -0.116 0.000 0.887 291 K HN 0.584 nan 8.250 nan 0.000 0.481 292 F N 2.942 122.793 119.950 -0.165 0.000 2.128 292 F HA -0.126 4.377 4.527 -0.041 0.000 0.295 292 F C 1.318 177.037 175.800 -0.134 0.000 1.100 292 F CA 1.324 59.151 58.000 -0.288 0.000 1.260 292 F CB -0.168 38.466 39.000 -0.610 0.000 1.009 292 F HN 0.751 nan 8.300 nan 0.000 0.476 293 N N -2.053 116.712 118.700 0.109 0.000 3.622 293 N HA 0.067 4.782 4.740 -0.042 0.000 0.352 293 N C -0.047 175.496 175.510 0.056 0.000 1.559 293 N CA -0.531 52.576 53.050 0.095 0.000 0.801 293 N CB 0.619 39.202 38.487 0.160 0.000 2.399 293 N HN -0.269 nan 8.380 nan 0.000 0.545 294 E N 0.224 120.455 120.200 0.053 0.000 2.479 294 E HA 0.199 4.524 4.350 -0.042 0.000 0.193 294 E C -0.808 175.807 176.600 0.026 0.000 1.049 294 E CA 0.481 56.900 56.400 0.031 0.000 0.870 294 E CB -0.073 29.646 29.700 0.032 0.000 0.944 294 E HN 0.359 nan 8.360 nan 0.000 0.492 295 D N 0.026 120.446 120.400 0.033 0.000 2.326 295 D HA 0.226 4.841 4.640 -0.042 0.000 0.248 295 D C -0.053 176.245 176.300 -0.005 0.000 1.001 295 D CA -0.438 53.571 54.000 0.014 0.000 0.961 295 D CB 1.473 42.282 40.800 0.015 0.000 1.183 295 D HN -0.260 nan 8.370 nan 0.000 0.502 296 S N -0.022 115.661 115.700 -0.029 0.000 2.579 296 S HA 0.172 4.617 4.470 -0.042 0.000 0.275 296 S C 0.216 174.774 174.600 -0.070 0.000 1.345 296 S CA -0.672 57.499 58.200 -0.048 0.000 1.031 296 S CB 0.846 64.016 63.200 -0.051 0.000 0.892 296 S HN 0.176 nan 8.310 nan 0.000 0.529 297 V N 3.517 123.389 119.914 -0.070 0.000 2.385 297 V HA 0.157 4.252 4.120 -0.042 0.000 0.269 297 V C 0.998 177.025 176.094 -0.111 0.000 1.043 297 V CA -0.244 61.990 62.300 -0.109 0.000 0.906 297 V CB 0.956 32.721 31.823 -0.098 0.000 0.995 297 V HN 0.854 nan 8.190 nan 0.000 0.467 298 V N 1.712 121.543 119.914 -0.137 0.000 3.643 298 V HA 0.520 4.615 4.120 -0.042 0.000 0.280 298 V C 0.322 176.389 176.094 -0.044 0.000 1.351 298 V CA 0.314 62.552 62.300 -0.103 0.000 1.073 298 V CB 0.096 31.775 31.823 -0.239 0.000 0.863 298 V HN 0.658 nan 8.190 nan 0.000 0.436 299 K N 1.135 121.492 120.400 -0.072 0.000 2.557 299 K HA 0.726 5.021 4.320 -0.042 0.000 0.257 299 K C -1.238 175.310 176.600 -0.088 0.000 0.933 299 K CA -0.361 55.903 56.287 -0.039 0.000 0.820 299 K CB 2.156 34.655 32.500 -0.002 0.000 1.330 299 K HN 0.521 nan 8.250 nan 0.000 0.432 300 I N -0.322 120.205 120.570 -0.071 0.000 2.865 300 I HA 0.978 5.123 4.170 -0.042 0.000 0.302 300 I C -1.269 174.790 176.117 -0.096 0.000 1.140 300 I CA -1.151 60.073 61.300 -0.126 0.000 1.021 300 I CB 2.599 40.523 38.000 -0.125 0.000 1.233 300 I HN 0.572 nan 8.210 nan 0.000 0.427 301 A N 3.483 126.207 122.820 -0.160 0.000 2.427 301 A HA 0.753 5.048 4.320 -0.042 0.000 0.298 301 A C -1.260 176.192 177.584 -0.220 0.000 1.036 301 A CA -0.459 51.508 52.037 -0.117 0.000 0.701 301 A CB 1.343 20.301 19.000 -0.070 0.000 1.250 301 A HN 0.839 nan 8.150 nan 0.000 0.412 302 C N 2.245 121.458 119.300 -0.146 0.000 2.379 302 C HA 0.859 5.295 4.460 -0.042 0.000 0.323 302 C C 1.057 176.029 174.990 -0.030 0.000 1.262 302 C CA -0.160 58.738 59.018 -0.200 0.000 1.581 302 C CB 0.669 28.340 27.740 -0.115 0.000 2.221 302 C HN 1.060 nan 8.230 nan 0.000 0.497 303 S N 1.457 117.144 115.700 -0.022 0.000 2.795 303 S HA 0.432 4.877 4.470 -0.042 0.000 0.308 303 S C 0.404 175.097 174.600 0.155 0.000 1.098 303 S CA -0.378 57.871 58.200 0.083 0.000 0.934 303 S CB 0.730 63.976 63.200 0.076 0.000 1.300 303 S HN 0.652 nan 8.310 nan 0.000 0.566 304 D N 0.657 121.139 120.400 0.136 0.000 2.234 304 D HA 0.041 4.656 4.640 -0.042 0.000 0.205 304 D C 0.894 177.260 176.300 0.109 0.000 0.962 304 D CA 0.875 54.938 54.000 0.105 0.000 0.855 304 D CB -0.139 40.717 40.800 0.094 0.000 0.951 304 D HN 0.467 nan 8.370 nan 0.000 0.500 305 N N 0.219 119.014 118.700 0.158 0.000 2.516 305 N HA 0.114 4.829 4.740 -0.042 0.000 0.197 305 N C 1.107 176.742 175.510 0.209 0.000 1.064 305 N CA 0.149 53.300 53.050 0.168 0.000 0.866 305 N CB 1.479 40.088 38.487 0.203 0.000 1.255 305 N HN 0.293 nan 8.380 nan 0.000 0.447 306 I N -2.168 118.435 120.570 0.055 0.000 3.108 306 I HA 0.572 4.717 4.170 -0.042 0.000 0.312 306 I C -1.171 174.582 176.117 -0.607 0.000 1.095 306 I CA -1.119 60.042 61.300 -0.231 0.000 1.000 306 I CB 2.674 40.242 38.000 -0.721 0.000 1.229 306 I HN -0.236 nan 8.210 nan 0.000 0.454 307 L N 3.536 124.231 121.223 -0.880 0.000 2.404 307 L HA 0.548 4.863 4.340 -0.042 0.000 0.272 307 L C -1.285 175.185 176.870 -0.667 0.000 0.980 307 L CA -0.396 53.831 54.840 -1.021 0.000 0.836 307 L CB 1.340 42.528 42.059 -1.452 0.000 1.238 307 L HN 0.958 nan 8.230 nan 0.000 0.408 308 C N 6.719 125.707 119.300 -0.519 0.000 2.319 308 C HA 0.778 5.213 4.460 -0.042 0.000 0.335 308 C C -0.115 174.668 174.990 -0.346 0.000 1.274 308 C CA -0.676 58.095 59.018 -0.410 0.000 1.806 308 C CB 0.170 27.712 27.740 -0.330 0.000 2.329 308 C HN 0.784 nan 8.230 nan 0.000 0.524 309 L N 4.504 125.522 121.223 -0.341 0.000 2.309 309 L HA 1.076 5.392 4.340 -0.042 0.000 0.261 309 L C -0.479 176.245 176.870 -0.243 0.000 1.021 309 L CA -0.544 54.098 54.840 -0.331 0.000 0.823 309 L CB 1.844 43.588 42.059 -0.525 0.000 1.366 309 L HN 0.746 nan 8.230 nan 0.000 0.423 310 A N 0.430 123.125 122.820 -0.207 0.000 2.422 310 A HA 0.815 5.110 4.320 -0.042 0.000 0.302 310 A C -0.482 177.012 177.584 -0.150 0.000 1.041 310 A CA -0.133 51.819 52.037 -0.141 0.000 0.708 310 A CB 1.629 20.564 19.000 -0.108 0.000 1.257 310 A HN 0.901 nan 8.150 nan 0.000 0.414 311 T N -0.571 113.928 114.554 -0.092 0.000 2.823 311 T HA 0.813 5.138 4.350 -0.042 0.000 0.279 311 T C -0.159 174.473 174.700 -0.114 0.000 0.998 311 T CA -0.538 61.509 62.100 -0.088 0.000 0.994 311 T CB 1.303 70.175 68.868 0.008 0.000 0.960 311 T HN 0.620 nan 8.240 nan 0.000 0.448 312 S N 1.235 116.825 115.700 -0.183 0.000 2.564 312 S HA 0.420 4.865 4.470 -0.042 0.000 0.274 312 S C -1.284 173.242 174.600 -0.124 0.000 1.124 312 S CA -0.890 57.176 58.200 -0.223 0.000 0.869 312 S CB 1.793 64.640 63.200 -0.588 0.000 1.105 312 S HN 0.895 nan 8.310 nan 0.000 0.472 313 D N 2.255 122.652 120.400 -0.006 0.000 2.346 313 D HA 0.159 4.774 4.640 -0.042 0.000 0.260 313 D C -0.292 176.113 176.300 0.175 0.000 1.252 313 D CA 0.002 54.042 54.000 0.068 0.000 0.895 313 D CB 0.551 41.410 40.800 0.097 0.000 1.097 313 D HN 0.564 nan 8.370 nan 0.000 0.489 314 D N 1.040 121.463 120.400 0.038 0.000 2.593 314 D HA -0.050 4.566 4.640 -0.042 0.000 0.241 314 D C 1.081 177.083 176.300 -0.497 0.000 1.257 314 D CA -0.258 53.630 54.000 -0.188 0.000 0.828 314 D CB -0.318 40.412 40.800 -0.117 0.000 1.049 314 D HN 0.258 nan 8.370 nan 0.000 0.490 315 T N -2.174 112.268 114.554 -0.187 0.000 3.113 315 T HA -0.085 4.240 4.350 -0.042 0.000 0.263 315 T C 1.542 176.140 174.700 -0.170 0.000 1.143 315 T CA 0.191 62.202 62.100 -0.149 0.000 1.090 315 T CB -1.075 67.781 68.868 -0.021 0.000 0.922 315 T HN 0.274 nan 8.240 nan 0.000 0.521 316 F N 2.489 122.426 119.950 -0.022 0.000 2.546 316 F HA 0.209 4.711 4.527 -0.042 0.000 0.298 316 F C 1.981 177.745 175.800 -0.059 0.000 1.120 316 F CA 0.087 58.058 58.000 -0.047 0.000 1.456 316 F CB -0.665 38.290 39.000 -0.076 0.000 1.088 316 F HN 0.202 nan 8.300 nan 0.000 0.572 317 K N 1.186 121.201 120.400 -0.642 0.000 2.442 317 K HA -0.069 4.227 4.320 -0.042 0.000 0.198 317 K C 0.851 177.342 176.600 -0.181 0.000 1.042 317 K CA 1.537 57.592 56.287 -0.385 0.000 0.958 317 K CB -0.921 31.305 32.500 -0.457 0.000 0.766 317 K HN 0.443 nan 8.250 nan 0.000 0.474 318 T N -2.057 112.414 114.554 -0.139 0.000 3.174 318 T HA 0.200 4.525 4.350 -0.042 0.000 0.269 318 T C -0.056 174.616 174.700 -0.046 0.000 1.017 318 T CA -0.818 61.227 62.100 -0.090 0.000 0.899 318 T CB -0.210 68.604 68.868 -0.090 0.000 1.077 318 T HN -0.005 nan 8.240 nan 0.000 0.552 319 N N 1.632 120.322 118.700 -0.017 0.000 2.482 319 N HA 0.543 5.258 4.740 -0.042 0.000 0.260 319 N C 1.458 176.965 175.510 -0.004 0.000 1.236 319 N CA 0.201 53.255 53.050 0.008 0.000 0.938 319 N CB 0.940 39.455 38.487 0.047 0.000 1.128 319 N HN 0.290 nan 8.380 nan 0.000 0.448 320 A N 0.708 123.526 122.820 -0.004 0.000 1.933 320 A HA 0.295 4.590 4.320 -0.042 0.000 0.218 320 A C 0.648 178.228 177.584 -0.007 0.000 1.175 320 A CA 1.793 53.825 52.037 -0.009 0.000 0.628 320 A CB -0.234 18.762 19.000 -0.007 0.000 0.814 320 A HN 0.757 nan 8.150 nan 0.000 0.444 321 A N -1.716 121.103 122.820 -0.001 0.000 2.610 321 A HA 0.542 4.837 4.320 -0.042 0.000 0.291 321 A C 0.659 178.243 177.584 0.000 0.000 1.086 321 A CA 0.067 52.102 52.037 -0.003 0.000 0.677 321 A CB 0.049 19.046 19.000 -0.006 0.000 1.278 321 A HN 0.681 nan 8.150 nan 0.000 0.414 322 I N 0.038 120.604 120.570 -0.007 0.000 2.493 322 I HA -0.091 4.054 4.170 -0.042 0.000 0.254 322 I C 0.831 176.937 176.117 -0.019 0.000 1.160 322 I CA 2.541 63.832 61.300 -0.015 0.000 1.445 322 I CB -0.742 37.242 38.000 -0.026 0.000 1.086 322 I HN 0.696 nan 8.210 nan 0.000 0.433 323 D N 1.082 121.474 120.400 -0.013 0.000 2.319 323 D HA -0.109 4.506 4.640 -0.042 0.000 0.230 323 D C 0.862 177.157 176.300 -0.008 0.000 1.094 323 D CA -0.221 53.772 54.000 -0.012 0.000 0.856 323 D CB -0.198 40.597 40.800 -0.009 0.000 0.915 323 D HN 0.573 nan 8.370 nan 0.000 0.517 324 Q N 1.267 121.065 119.800 -0.004 0.000 2.314 324 Q HA 0.102 4.417 4.340 -0.042 0.000 0.258 324 Q C -0.449 175.551 176.000 0.002 0.000 0.954 324 Q CA -0.252 55.552 55.803 0.002 0.000 0.890 324 Q CB 0.847 29.590 28.738 0.008 0.000 1.210 324 Q HN -0.107 nan 8.270 nan 0.000 0.410 325 T N 4.818 119.374 114.554 0.003 0.000 2.933 325 T HA 0.162 4.487 4.350 -0.042 0.000 0.306 325 T C 0.021 174.727 174.700 0.009 0.000 1.045 325 T CA 0.511 62.613 62.100 0.003 0.000 1.143 325 T CB 0.016 68.887 68.868 0.005 0.000 1.003 325 T HN 0.428 nan 8.240 nan 0.000 0.540 326 I N 2.246 122.820 120.570 0.006 0.000 2.730 326 I HA 0.504 4.649 4.170 -0.042 0.000 0.298 326 I C -0.279 175.848 176.117 0.018 0.000 1.089 326 I CA -0.896 60.414 61.300 0.017 0.000 1.041 326 I CB 2.450 40.455 38.000 0.007 0.000 1.235 326 I HN 0.468 nan 8.210 nan 0.000 0.423 327 E N 4.973 125.192 120.200 0.032 0.000 2.409 327 E HA 0.500 4.825 4.350 -0.042 0.000 0.259 327 E C -1.909 174.719 176.600 0.047 0.000 0.932 327 E CA -0.407 56.012 56.400 0.032 0.000 0.809 327 E CB 1.020 30.736 29.700 0.027 0.000 1.341 327 E HN 0.286 nan 8.360 nan 0.000 0.405 328 L N 3.167 124.421 121.223 0.052 0.000 2.344 328 L HA 0.519 4.834 4.340 -0.042 0.000 0.272 328 L C 0.293 177.197 176.870 0.057 0.000 1.035 328 L CA -0.752 54.130 54.840 0.071 0.000 0.807 328 L CB 1.177 43.294 42.059 0.096 0.000 1.237 328 L HN 0.513 nan 8.230 nan 0.000 0.442 329 N N 0.614 119.349 118.700 0.057 0.000 2.424 329 N HA 0.406 5.121 4.740 -0.042 0.000 0.257 329 N C -0.236 175.300 175.510 0.043 0.000 1.250 329 N CA -0.365 52.712 53.050 0.045 0.000 0.946 329 N CB 0.695 39.207 38.487 0.041 0.000 1.175 329 N HN 0.708 nan 8.380 nan 0.000 0.477 330 A N 0.467 123.309 122.820 0.036 0.000 2.371 330 A HA 0.336 4.631 4.320 -0.042 0.000 0.257 330 A C 0.458 178.054 177.584 0.020 0.000 1.089 330 A CA -0.284 51.772 52.037 0.031 0.000 0.794 330 A CB 0.093 19.109 19.000 0.027 0.000 1.029 330 A HN 0.569 nan 8.150 nan 0.000 0.488 331 S N 0.411 116.118 115.700 0.013 0.000 2.600 331 S HA 0.531 4.976 4.470 -0.042 0.000 0.265 331 S C 0.315 174.900 174.600 -0.026 0.000 1.325 331 S CA -0.286 57.906 58.200 -0.014 0.000 1.002 331 S CB 0.730 63.918 63.200 -0.020 0.000 0.921 331 S HN 0.773 nan 8.310 nan 0.000 0.554 332 S N 0.544 116.218 115.700 -0.043 0.000 2.569 332 S HA 0.640 5.085 4.470 -0.042 0.000 0.280 332 S C -0.984 173.510 174.600 -0.177 0.000 1.111 332 S CA -0.663 57.460 58.200 -0.128 0.000 0.887 332 S CB 1.038 64.196 63.200 -0.070 0.000 1.095 332 S HN 0.545 nan 8.310 nan 0.000 0.476 333 I N 2.165 122.512 120.570 -0.372 0.000 2.545 333 I HA 0.548 4.693 4.170 -0.042 0.000 0.292 333 I C -1.619 174.198 176.117 -0.500 0.000 1.040 333 I CA -0.684 60.428 61.300 -0.312 0.000 1.068 333 I CB 1.697 39.524 38.000 -0.288 0.000 1.251 333 I HN 0.581 nan 8.210 nan 0.000 0.424 334 Y N 5.253 125.374 120.300 -0.298 0.000 2.581 334 Y HA 0.662 5.187 4.550 -0.042 0.000 0.345 334 Y C -0.492 175.203 175.900 -0.341 0.000 1.036 334 Y CA -0.996 56.944 58.100 -0.268 0.000 1.042 334 Y CB 2.141 40.450 38.460 -0.250 0.000 1.289 334 Y HN 0.365 nan 8.280 nan 0.000 0.471 335 I N 2.764 123.247 120.570 -0.145 0.000 2.608 335 I HA 0.616 4.761 4.170 -0.042 0.000 0.295 335 I C -1.623 174.294 176.117 -0.335 0.000 1.049 335 I CA -0.956 60.115 61.300 -0.383 0.000 1.063 335 I CB 1.466 39.119 38.000 -0.578 0.000 1.248 335 I HN 0.598 nan 8.210 nan 0.000 0.424 336 I N 7.637 127.959 120.570 -0.414 0.000 2.405 336 I HA 0.287 4.432 4.170 -0.042 0.000 0.280 336 I C -0.890 175.132 176.117 -0.157 0.000 1.027 336 I CA -0.418 60.777 61.300 -0.175 0.000 1.161 336 I CB 0.767 38.701 38.000 -0.110 0.000 1.300 336 I HN 0.387 nan 8.210 nan 0.000 0.463 337 F N 4.388 124.374 119.950 0.060 0.000 2.471 337 F HA 0.126 4.629 4.527 -0.041 0.000 0.353 337 F C 1.137 177.023 175.800 0.143 0.000 1.113 337 F CA 0.099 58.148 58.000 0.080 0.000 1.262 337 F CB 0.291 39.325 39.000 0.056 0.000 1.146 337 F HN 0.527 nan 8.300 nan 0.000 0.578 338 D N 1.727 122.314 120.400 0.313 0.000 2.708 338 D HA -0.310 4.305 4.640 -0.042 0.000 0.236 338 D C 0.853 177.260 176.300 0.179 0.000 1.146 338 D CA 0.968 55.077 54.000 0.180 0.000 0.662 338 D CB -1.626 39.273 40.800 0.166 0.000 1.059 338 D HN 0.788 nan 8.370 nan 0.000 0.428 339 Y N 0.018 120.385 120.300 0.111 0.000 2.483 339 Y HA -0.064 4.461 4.550 -0.041 0.000 0.291 339 Y C 1.022 177.097 175.900 0.291 0.000 1.143 339 Y CA 0.946 59.164 58.100 0.197 0.000 1.289 339 Y CB -0.096 38.389 38.460 0.042 0.000 0.983 339 Y HN 0.308 nan 8.280 nan 0.000 0.556 340 E N 0.000 120.033 120.200 -0.278 0.000 2.725 340 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 340 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 340 E CB 0.000 29.578 29.700 -0.204 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440