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 3mi0_1_B DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXXXXA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQAL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.118 176.117 0.002 0.000 1.063 7 I CA 0.000 61.300 61.300 0.001 0.000 1.566 7 I CB 0.000 38.000 38.000 0.001 0.000 1.214 8 S N 0.907 116.611 115.700 0.006 0.000 2.690 8 S HA 0.684 5.154 4.470 -0.000 0.000 0.291 8 S C -2.052 172.555 174.600 0.011 0.000 1.138 8 S CA -1.116 57.090 58.200 0.009 0.000 1.013 8 S CB 1.742 64.949 63.200 0.011 0.000 1.053 8 S HN 0.618 nan 8.310 nan 0.000 0.539 9 P HA -0.152 nan 4.420 nan 0.000 0.216 9 P C 1.206 178.523 177.300 0.029 0.000 1.150 9 P CA 1.305 64.415 63.100 0.018 0.000 0.837 9 P CB 0.091 31.803 31.700 0.020 0.000 0.786 10 E N -0.386 119.832 120.200 0.030 0.000 2.072 10 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 10 E C 2.311 178.936 176.600 0.042 0.000 0.985 10 E CA 0.870 57.294 56.400 0.039 0.000 0.801 10 E CB -0.129 29.590 29.700 0.033 0.000 0.750 10 E HN 0.009 nan 8.360 nan 0.000 0.452 11 Q N 0.387 120.205 119.800 0.030 0.000 2.079 11 Q HA -0.093 4.246 4.340 -0.000 0.000 0.200 11 Q C 1.829 177.844 176.000 0.025 0.000 0.974 11 Q CA 1.808 57.627 55.803 0.026 0.000 0.840 11 Q CB -0.391 28.357 28.738 0.017 0.000 0.898 11 Q HN 0.312 nan 8.270 nan 0.000 0.430 12 A N 0.142 122.971 122.820 0.015 0.000 1.883 12 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 12 A C 1.975 179.560 177.584 0.002 0.000 1.186 12 A CA 1.991 54.025 52.037 -0.006 0.000 0.624 12 A CB -0.604 18.386 19.000 -0.017 0.000 0.822 12 A HN 0.431 nan 8.150 nan 0.000 0.444 13 M N -1.286 118.346 119.600 0.053 0.000 2.159 13 M HA -0.081 4.398 4.480 -0.000 0.000 0.263 13 M C 2.146 178.562 176.300 0.194 0.000 1.063 13 M CA 1.624 57.013 55.300 0.149 0.000 1.110 13 M CB -1.174 31.541 32.600 0.192 0.000 1.374 13 M HN 0.486 nan 8.290 nan 0.000 0.411 14 R N 0.109 120.681 120.500 0.119 0.000 2.062 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 14 R C 2.128 178.477 176.300 0.082 0.000 1.128 14 R CA 1.374 57.540 56.100 0.109 0.000 0.960 14 R CB -0.114 30.228 30.300 0.071 0.000 0.855 14 R HN 0.158 nan 8.270 nan 0.000 0.432 15 E N 0.495 120.721 120.200 0.043 0.000 2.035 15 E HA -0.241 4.109 4.350 -0.000 0.000 0.204 15 E C 1.928 178.527 176.600 -0.000 0.000 1.025 15 E CA 2.021 58.428 56.400 0.012 0.000 0.835 15 E CB -0.023 29.673 29.700 -0.007 0.000 0.764 15 E HN 0.231 nan 8.360 nan 0.000 0.457 16 R N -0.387 120.096 120.500 -0.028 0.000 2.083 16 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 16 R C 2.712 179.044 176.300 0.054 0.000 1.137 16 R CA 1.423 57.468 56.100 -0.092 0.000 0.951 16 R CB -0.728 29.343 30.300 -0.382 0.000 0.851 16 R HN 0.158 nan 8.270 nan 0.000 0.434 17 S N 0.541 116.393 115.700 0.254 0.000 2.374 17 S HA -0.181 4.288 4.470 -0.000 0.000 0.227 17 S C 1.832 176.424 174.600 -0.013 0.000 1.037 17 S CA 1.343 59.728 58.200 0.309 0.000 1.024 17 S CB -0.070 63.371 63.200 0.401 0.000 0.861 17 S HN 0.236 nan 8.310 nan 0.000 0.456 18 E N 0.871 121.080 120.200 0.014 0.000 2.107 18 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 18 E C 2.106 178.666 176.600 -0.066 0.000 0.982 18 E CA 0.589 56.974 56.400 -0.025 0.000 0.809 18 E CB -0.614 29.090 29.700 0.005 0.000 0.756 18 E HN 0.561 nan 8.360 nan 0.000 0.459 19 L N 0.385 121.574 121.223 -0.056 0.000 2.127 19 L HA -0.195 4.144 4.340 -0.000 0.000 0.211 19 L C 2.112 178.926 176.870 -0.093 0.000 1.089 19 L CA 1.538 56.343 54.840 -0.058 0.000 0.757 19 L CB -0.136 41.896 42.059 -0.044 0.000 0.899 19 L HN 0.052 nan 8.230 nan 0.000 0.434 20 A N -0.902 121.807 122.820 -0.186 0.000 1.975 20 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 20 A C 2.364 179.744 177.584 -0.339 0.000 1.170 20 A CA 0.600 52.459 52.037 -0.296 0.000 0.656 20 A CB -0.383 18.290 19.000 -0.546 0.000 0.821 20 A HN 0.344 nan 8.150 nan 0.000 0.449 21 R N 0.351 120.649 120.500 -0.337 0.000 2.070 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 21 R C 1.998 178.260 176.300 -0.063 0.000 1.137 21 R CA 1.724 57.728 56.100 -0.161 0.000 0.945 21 R CB -0.260 29.994 30.300 -0.075 0.000 0.845 21 R HN 0.508 nan 8.270 nan 0.000 0.430 22 K N -0.843 119.525 120.400 -0.054 0.000 2.032 22 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 22 K C 2.116 178.709 176.600 -0.012 0.000 1.048 22 K CA 1.510 57.783 56.287 -0.023 0.000 0.927 22 K CB -0.438 32.049 32.500 -0.020 0.000 0.712 22 K HN 0.302 nan 8.250 nan 0.000 0.441 23 G N 1.737 110.525 108.800 -0.020 0.000 2.446 23 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 23 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 23 G C 1.543 176.459 174.900 0.026 0.000 1.168 23 G CA 0.944 46.046 45.100 0.002 0.000 0.771 23 G HN 0.168 nan 8.290 nan 0.000 0.551 24 I N 1.217 121.803 120.570 0.026 0.000 2.353 24 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 24 I C 3.237 179.381 176.117 0.045 0.000 1.119 24 I CA 0.812 62.144 61.300 0.054 0.000 1.417 24 I CB -0.155 37.889 38.000 0.073 0.000 1.078 24 I HN 0.241 nan 8.210 nan 0.000 0.421 25 A N 0.766 123.604 122.820 0.031 0.000 1.930 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 25 A C 2.320 179.920 177.584 0.027 0.000 1.175 25 A CA 1.348 53.402 52.037 0.028 0.000 0.627 25 A CB -0.550 18.462 19.000 0.021 0.000 0.815 25 A HN 0.373 nan 8.150 nan 0.000 0.443 26 R N -0.506 120.009 120.500 0.025 0.000 2.325 26 R HA 0.333 4.673 4.340 -0.000 0.000 0.214 26 R C 0.279 176.600 176.300 0.036 0.000 0.961 26 R CA 0.557 56.672 56.100 0.025 0.000 1.086 26 R CB -0.320 29.991 30.300 0.018 0.000 1.037 26 R HN 0.453 nan 8.270 nan 0.000 0.493 27 A N 0.626 123.474 122.820 0.047 0.000 2.354 27 A HA 0.468 4.788 4.320 -0.000 0.000 0.321 27 A C -0.695 176.922 177.584 0.055 0.000 1.125 27 A CA -0.942 51.133 52.037 0.064 0.000 0.799 27 A CB 0.913 19.971 19.000 0.096 0.000 1.293 27 A HN 0.120 nan 8.150 nan 0.000 0.452 28 K N 0.618 121.056 120.400 0.062 0.000 2.402 28 K HA 0.194 4.514 4.320 -0.000 0.000 0.265 28 K C 0.120 176.743 176.600 0.038 0.000 0.978 28 K CA 0.356 56.672 56.287 0.049 0.000 0.913 28 K CB 0.132 32.666 32.500 0.058 0.000 0.954 28 K HN 0.591 nan 8.250 nan 0.000 0.511 29 S N -0.088 115.628 115.700 0.026 0.000 2.638 29 S HA 0.592 5.062 4.470 -0.000 0.000 0.298 29 S C -0.518 174.090 174.600 0.013 0.000 1.111 29 S CA -0.892 57.318 58.200 0.016 0.000 1.027 29 S CB 1.586 64.794 63.200 0.013 0.000 1.064 29 S HN 0.296 nan 8.310 nan 0.000 0.525 30 V N 1.805 121.724 119.914 0.007 0.000 2.925 30 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 30 V C -0.668 175.447 176.094 0.035 0.000 1.104 30 V CA -0.869 61.443 62.300 0.019 0.000 0.954 30 V CB 1.718 33.533 31.823 -0.012 0.000 1.022 30 V HN 0.782 nan 8.190 nan 0.000 0.427 31 V N 0.141 120.090 119.914 0.059 0.000 2.876 31 V HA 1.076 5.196 4.120 -0.000 0.000 0.312 31 V C -0.371 175.773 176.094 0.085 0.000 1.085 31 V CA -0.757 61.577 62.300 0.057 0.000 0.945 31 V CB 1.806 33.633 31.823 0.007 0.000 1.017 31 V HN 1.547 nan 8.190 nan 0.000 0.428 32 A N 4.571 127.427 122.820 0.059 0.000 2.398 32 A HA 0.972 5.292 4.320 -0.000 0.000 0.301 32 A C -1.162 176.409 177.584 -0.021 0.000 1.041 32 A CA -0.609 51.386 52.037 -0.069 0.000 0.711 32 A CB 1.495 20.444 19.000 -0.085 0.000 1.240 32 A HN 2.052 nan 8.150 nan 0.000 0.420 33 L N -0.293 120.907 121.223 -0.038 0.000 2.434 33 L HA 0.958 5.298 4.340 -0.000 0.000 0.260 33 L C 0.012 176.972 176.870 0.149 0.000 0.983 33 L CA -1.078 53.826 54.840 0.106 0.000 0.820 33 L CB 1.000 43.190 42.059 0.218 0.000 1.361 33 L HN 0.950 nan 8.230 nan 0.000 0.410 34 A N 1.608 124.554 122.820 0.209 0.000 2.388 34 A HA 0.676 4.995 4.320 -0.000 0.000 0.257 34 A C -0.719 177.093 177.584 0.380 0.000 1.095 34 A CA 0.151 52.322 52.037 0.224 0.000 0.791 34 A CB -0.109 18.995 19.000 0.173 0.000 1.029 34 A HN 1.163 nan 8.150 nan 0.000 0.489 35 Y N -1.587 118.768 120.300 0.091 0.000 2.715 35 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 35 Y C 1.022 176.937 175.900 0.026 0.000 1.197 35 Y CA -0.405 57.727 58.100 0.053 0.000 1.079 35 Y CB 0.757 39.230 38.460 0.022 0.000 1.298 35 Y HN 0.701 nan 8.280 nan 0.000 0.477 36 A N 0.905 123.695 122.820 -0.050 0.000 1.892 36 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 36 A C 1.899 179.226 177.584 -0.428 0.000 1.188 36 A CA 2.310 54.250 52.037 -0.162 0.000 0.631 36 A CB -1.739 17.266 19.000 0.009 0.000 0.822 36 A HN 1.281 nan 8.150 nan 0.000 0.447 37 G N -2.552 105.691 108.800 -0.928 0.000 2.985 37 G HA2 0.442 4.402 3.960 -0.000 0.000 0.209 37 G HA3 0.442 4.402 3.960 -0.000 0.000 0.209 37 G C 0.787 175.242 174.900 -0.742 0.000 1.165 37 G CA 0.813 45.486 45.100 -0.713 0.000 0.776 37 G HN 1.513 nan 8.290 nan 0.000 0.541 38 G N -1.372 106.865 108.800 -0.938 0.000 2.013 38 G HA2 0.125 4.085 3.960 -0.000 0.000 0.076 38 G HA3 0.125 4.085 3.960 -0.000 0.000 0.076 38 G C -1.240 173.524 174.900 -0.226 0.000 1.053 38 G CA 0.039 44.903 45.100 -0.393 0.000 1.230 38 G HN 0.660 nan 8.290 nan 0.000 0.431 39 V N 0.871 120.806 119.914 0.035 0.000 2.789 39 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 39 V C -0.960 175.195 176.094 0.101 0.000 1.073 39 V CA -0.571 61.764 62.300 0.060 0.000 0.921 39 V CB 1.754 33.492 31.823 -0.142 0.000 1.009 39 V HN 1.035 nan 8.190 nan 0.000 0.426 40 L N 4.189 125.391 121.223 -0.034 0.000 2.341 40 L HA 0.747 5.087 4.340 -0.000 0.000 0.278 40 L C -1.469 175.232 176.870 -0.281 0.000 1.005 40 L CA 0.080 54.841 54.840 -0.131 0.000 0.818 40 L CB 1.418 43.356 42.059 -0.202 0.000 1.259 40 L HN 0.456 nan 8.230 nan 0.000 0.418 41 F N 4.719 124.694 119.950 0.042 0.000 2.449 41 F HA 0.689 5.216 4.527 -0.000 0.000 0.342 41 F C -0.347 175.462 175.800 0.016 0.000 1.127 41 F CA -0.673 57.356 58.000 0.048 0.000 0.975 41 F CB 2.063 41.120 39.000 0.095 0.000 1.146 41 F HN 0.128 nan 8.300 nan 0.000 0.444 42 V N 3.030 123.054 119.914 0.183 0.000 2.569 42 V HA 0.857 4.977 4.120 -0.000 0.000 0.301 42 V C -0.635 175.512 176.094 0.088 0.000 1.044 42 V CA -0.805 61.554 62.300 0.099 0.000 0.874 42 V CB 1.547 33.391 31.823 0.035 0.000 1.002 42 V HN 0.887 nan 8.190 nan 0.000 0.424 43 A N 3.084 125.950 122.820 0.076 0.000 2.435 43 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 43 A C -0.484 177.128 177.584 0.046 0.000 1.064 43 A CA -0.652 51.419 52.037 0.056 0.000 0.727 43 A CB 1.532 20.566 19.000 0.055 0.000 1.284 43 A HN 0.818 nan 8.150 nan 0.000 0.415 44 E N 1.297 121.519 120.200 0.038 0.000 2.104 44 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 44 E C -0.952 175.675 176.600 0.045 0.000 1.127 44 E CA -0.056 56.364 56.400 0.034 0.000 0.897 44 E CB 0.179 29.895 29.700 0.027 0.000 1.043 44 E HN 0.499 nan 8.360 nan 0.000 0.410 45 N N 6.087 124.814 118.700 0.044 0.000 2.571 45 N HA 0.187 4.927 4.740 -0.000 0.000 0.286 45 N C -2.187 173.344 175.510 0.035 0.000 1.138 45 N CA -1.593 51.488 53.050 0.051 0.000 0.859 45 N CB 1.609 40.141 38.487 0.074 0.000 1.414 45 N HN 0.202 nan 8.380 nan 0.000 0.529 46 P HA -0.072 nan 4.420 nan 0.000 0.216 46 P C 0.531 177.833 177.300 0.005 0.000 1.153 46 P CA 0.508 63.615 63.100 0.011 0.000 0.844 46 P CB 0.164 31.867 31.700 0.006 0.000 0.787 47 S N 0.114 115.812 115.700 -0.003 0.000 2.559 47 S HA -0.024 4.446 4.470 -0.000 0.000 0.282 47 S C 1.512 176.111 174.600 -0.002 0.000 1.336 47 S CA -0.146 58.042 58.200 -0.020 0.000 1.037 47 S CB 0.392 63.557 63.200 -0.058 0.000 0.853 47 S HN 0.220 nan 8.310 nan 0.000 0.523 48 R N 1.630 122.125 120.500 -0.007 0.000 2.225 48 R HA 0.278 4.618 4.340 -0.000 0.000 0.194 48 R C 1.780 178.088 176.300 0.012 0.000 0.957 48 R CA 0.478 56.583 56.100 0.008 0.000 1.042 48 R CB -0.364 29.939 30.300 0.005 0.000 1.004 48 R HN 0.457 nan 8.270 nan 0.000 0.509 49 S N 1.215 116.908 115.700 -0.011 0.000 2.460 49 S HA 0.272 4.742 4.470 -0.000 0.000 0.226 49 S C 0.614 175.209 174.600 -0.010 0.000 1.057 49 S CA -0.127 58.068 58.200 -0.009 0.000 0.948 49 S CB 0.161 63.342 63.200 -0.031 0.000 0.822 49 S HN 0.088 nan 8.310 nan 0.000 0.512 50 L N 2.952 124.121 121.223 -0.090 0.000 2.313 50 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 50 L C -0.083 176.843 176.870 0.093 0.000 1.092 50 L CA -0.145 54.594 54.840 -0.168 0.000 0.831 50 L CB 0.301 41.989 42.059 -0.619 0.000 1.159 50 L HN 0.186 nan 8.230 nan 0.000 0.442 51 Q N 2.879 122.873 119.800 0.323 0.000 2.266 51 Q HA 0.365 4.705 4.340 -0.000 0.000 0.261 51 Q C -0.175 176.127 176.000 0.502 0.000 0.985 51 Q CA -0.779 55.226 55.803 0.338 0.000 0.873 51 Q CB 2.514 31.402 28.738 0.250 0.000 1.306 51 Q HN 0.498 nan 8.270 nan 0.000 0.447 52 K N 0.698 121.292 120.400 0.325 0.000 2.373 52 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 52 K C 0.074 176.694 176.600 0.035 0.000 1.054 52 K CA 0.298 56.683 56.287 0.164 0.000 1.065 52 K CB 0.893 33.410 32.500 0.029 0.000 0.886 52 K HN 0.456 nan 8.250 nan 0.000 0.546 53 I N 0.709 121.347 120.570 0.114 0.000 2.465 53 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 53 I C -0.603 175.596 176.117 0.136 0.000 1.014 53 I CA -0.755 60.574 61.300 0.048 0.000 1.093 53 I CB 2.100 40.138 38.000 0.063 0.000 1.267 53 I HN -0.124 nan 8.210 nan 0.000 0.431 54 S N 4.230 119.915 115.700 -0.025 0.000 2.570 54 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 54 S C -1.167 172.878 174.600 -0.925 0.000 1.149 54 S CA -0.709 57.252 58.200 -0.398 0.000 0.837 54 S CB 1.883 64.968 63.200 -0.191 0.000 1.124 54 S HN 0.694 nan 8.310 nan 0.000 0.465 55 E N 2.382 121.750 120.200 -1.386 0.000 2.354 55 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 55 E C 0.043 176.450 176.600 -0.322 0.000 1.036 55 E CA -0.333 55.507 56.400 -0.934 0.000 0.876 55 E CB 0.603 29.890 29.700 -0.690 0.000 1.009 55 E HN 0.669 nan 8.360 nan 0.000 0.416 56 L N 3.313 124.490 121.223 -0.076 0.000 2.519 56 L HA 0.259 4.599 4.340 -0.000 0.000 0.194 56 L C 0.075 177.069 176.870 0.207 0.000 1.072 56 L CA 0.024 54.900 54.840 0.059 0.000 0.845 56 L CB 0.382 42.539 42.059 0.162 0.000 1.138 56 L HN 0.608 nan 8.230 nan 0.000 0.487 57 Y N -0.777 119.549 120.300 0.044 0.000 2.896 57 Y HA 0.149 4.699 4.550 -0.000 0.000 0.317 57 Y C 0.493 176.446 175.900 0.088 0.000 1.444 57 Y CA -1.075 57.065 58.100 0.066 0.000 1.084 57 Y CB 0.648 39.162 38.460 0.089 0.000 1.382 57 Y HN -0.081 nan 8.280 nan 0.000 0.471 58 D N 0.352 120.625 120.400 -0.211 0.000 2.160 58 D HA -0.178 4.462 4.640 -0.000 0.000 0.189 58 D C 0.952 177.299 176.300 0.078 0.000 1.003 58 D CA 1.857 55.820 54.000 -0.061 0.000 0.846 58 D CB 0.120 40.907 40.800 -0.023 0.000 0.949 58 D HN 0.312 nan 8.370 nan 0.000 0.446 59 R N -0.148 120.421 120.500 0.114 0.000 2.577 59 R HA 0.280 4.620 4.340 -0.000 0.000 0.344 59 R C -0.409 175.990 176.300 0.165 0.000 1.037 59 R CA -0.167 55.979 56.100 0.077 0.000 1.102 59 R CB 0.743 30.967 30.300 -0.125 0.000 1.313 59 R HN 0.033 nan 8.270 nan 0.000 0.561 60 V N 0.118 120.170 119.914 0.230 0.000 2.487 60 V HA 0.729 4.849 4.120 -0.000 0.000 0.298 60 V C 0.442 176.708 176.094 0.287 0.000 1.028 60 V CA -0.985 61.475 62.300 0.266 0.000 0.860 60 V CB 1.933 33.913 31.823 0.262 0.000 0.991 60 V HN 0.290 nan 8.190 nan 0.000 0.427 61 G N 2.492 111.513 108.800 0.368 0.000 2.511 61 G HA2 0.762 4.722 3.960 -0.000 0.000 0.318 61 G HA3 0.762 4.722 3.960 -0.000 0.000 0.318 61 G C -1.752 173.317 174.900 0.282 0.000 1.210 61 G CA -0.578 44.730 45.100 0.346 0.000 0.969 61 G HN 0.563 nan 8.290 nan 0.000 0.484 62 F N 0.613 120.457 119.950 -0.178 0.000 2.565 62 F HA 0.764 5.291 4.527 -0.000 0.000 0.313 62 F C -0.320 175.228 175.800 -0.421 0.000 1.091 62 F CA -0.725 57.162 58.000 -0.188 0.000 0.915 62 F CB 2.246 41.178 39.000 -0.112 0.000 1.208 62 F HN 0.779 nan 8.300 nan 0.000 0.453 63 A N 3.780 126.077 122.820 -0.872 0.000 2.520 63 A HA 0.946 5.266 4.320 -0.000 0.000 0.298 63 A C -1.814 175.197 177.584 -0.955 0.000 1.051 63 A CA -0.105 51.510 52.037 -0.705 0.000 0.690 63 A CB 1.271 20.104 19.000 -0.279 0.000 1.281 63 A HN 1.616 nan 8.150 nan 0.000 0.402 64 A N 0.323 122.627 122.820 -0.859 0.000 2.566 64 A HA 1.035 5.355 4.320 -0.000 0.000 0.292 64 A C -0.456 176.681 177.584 -0.746 0.000 1.112 64 A CA -0.092 51.411 52.037 -0.890 0.000 0.707 64 A CB 1.454 19.760 19.000 -1.156 0.000 1.302 64 A HN 2.610 nan 8.150 nan 0.000 0.409 65 A N -0.466 122.078 122.820 -0.460 0.000 2.475 65 A HA 1.008 5.328 4.320 -0.000 0.000 0.301 65 A C 0.209 177.824 177.584 0.051 0.000 1.059 65 A CA 0.236 52.169 52.037 -0.173 0.000 0.710 65 A CB 1.241 20.199 19.000 -0.071 0.000 1.288 65 A HN 2.864 nan 8.150 nan 0.000 0.408 66 G N 0.513 109.460 108.800 0.246 0.000 2.270 66 G HA2 0.160 4.120 3.960 -0.000 0.000 0.268 66 G HA3 0.160 4.120 3.960 -0.000 0.000 0.268 66 G C -0.660 174.447 174.900 0.345 0.000 1.312 66 G CA -0.400 44.865 45.100 0.275 0.000 1.050 66 G HN 0.836 nan 8.290 nan 0.000 0.474 67 K N 0.431 120.931 120.400 0.167 0.000 2.378 67 K HA 0.355 4.675 4.320 -0.000 0.000 0.288 67 K C 1.264 177.695 176.600 -0.282 0.000 1.057 67 K CA -0.226 56.060 56.287 -0.002 0.000 0.971 67 K CB 0.182 32.631 32.500 -0.085 0.000 0.975 67 K HN 0.437 nan 8.250 nan 0.000 0.475 68 F N 5.398 125.019 119.950 -0.549 0.000 2.043 68 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 68 F C 1.753 177.025 175.800 -0.880 0.000 1.121 68 F CA 2.653 59.961 58.000 -1.153 0.000 1.199 68 F CB -0.399 38.285 39.000 -0.526 0.000 0.968 68 F HN 0.839 nan 8.300 nan 0.000 0.478 69 N N -0.558 117.906 118.700 -0.392 0.000 2.192 69 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 69 N C 1.458 176.687 175.510 -0.468 0.000 1.013 69 N CA 1.795 54.625 53.050 -0.367 0.000 0.863 69 N CB -0.640 37.769 38.487 -0.130 0.000 0.990 69 N HN 0.556 nan 8.380 nan 0.000 0.430 70 E N -0.000 119.883 120.200 -0.528 0.000 2.051 70 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 70 E C 1.624 178.089 176.600 -0.225 0.000 0.979 70 E CA 1.205 57.241 56.400 -0.606 0.000 0.803 70 E CB -0.251 28.864 29.700 -0.976 0.000 0.761 70 E HN 0.690 nan 8.360 nan 0.000 0.451 71 F N 1.119 120.974 119.950 -0.157 0.000 2.456 71 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 71 F C 1.577 177.334 175.800 -0.071 0.000 1.104 71 F CA 0.764 58.761 58.000 -0.005 0.000 1.435 71 F CB -0.486 38.539 39.000 0.043 0.000 1.078 71 F HN -0.141 nan 8.300 nan 0.000 0.546 72 D N 0.519 120.682 120.400 -0.396 0.000 2.149 72 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 72 D C 2.064 178.254 176.300 -0.183 0.000 0.972 72 D CA 1.212 54.972 54.000 -0.401 0.000 0.835 72 D CB -0.366 39.848 40.800 -0.977 0.000 0.966 72 D HN 0.193 nan 8.370 nan 0.000 0.476 73 N N -0.182 118.435 118.700 -0.138 0.000 2.036 73 N HA -0.153 4.587 4.740 -0.000 0.000 0.195 73 N C 1.666 177.229 175.510 0.089 0.000 1.037 73 N CA 0.865 53.919 53.050 0.006 0.000 0.855 73 N CB -0.202 38.347 38.487 0.103 0.000 1.033 73 N HN 0.186 nan 8.380 nan 0.000 0.423 74 L N 1.747 123.083 121.223 0.188 0.000 2.131 74 L HA -0.062 4.277 4.340 -0.000 0.000 0.210 74 L C 2.525 179.495 176.870 0.166 0.000 1.092 74 L CA 1.148 56.154 54.840 0.277 0.000 0.759 74 L CB -1.002 41.257 42.059 0.333 0.000 0.903 74 L HN 0.200 nan 8.230 nan 0.000 0.435 75 R N -0.405 120.015 120.500 -0.134 0.000 2.073 75 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 75 R C 2.416 178.567 176.300 -0.249 0.000 1.134 75 R CA 1.294 57.026 56.100 -0.614 0.000 0.952 75 R CB -0.038 29.816 30.300 -0.743 0.000 0.850 75 R HN 0.266 nan 8.270 nan 0.000 0.433 76 R N -0.618 119.805 120.500 -0.129 0.000 2.083 76 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 76 R C 2.407 178.700 176.300 -0.013 0.000 1.137 76 R CA 1.424 57.486 56.100 -0.063 0.000 0.951 76 R CB -0.641 29.635 30.300 -0.040 0.000 0.851 76 R HN 0.398 nan 8.270 nan 0.000 0.434 77 G N 0.185 109.003 108.800 0.029 0.000 2.442 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 77 G C 1.470 176.387 174.900 0.027 0.000 1.141 77 G CA 0.919 46.047 45.100 0.047 0.000 0.763 77 G HN 0.471 nan 8.290 nan 0.000 0.554 78 G N 0.960 109.773 108.800 0.023 0.000 2.404 78 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 78 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 78 G C 1.766 176.687 174.900 0.037 0.000 1.174 78 G CA 0.714 45.781 45.100 -0.054 0.000 0.780 78 G HN 0.431 nan 8.290 nan 0.000 0.537 79 I N 0.368 120.946 120.570 0.014 0.000 2.226 79 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 79 I C 2.839 178.990 176.117 0.057 0.000 1.100 79 I CA 1.489 62.812 61.300 0.038 0.000 1.374 79 I CB -0.141 37.851 38.000 -0.014 0.000 1.057 79 I HN 0.207 nan 8.210 nan 0.000 0.413 80 Q N 1.054 120.879 119.800 0.042 0.000 2.030 80 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 80 Q C 2.111 178.134 176.000 0.039 0.000 0.986 80 Q CA 2.093 57.917 55.803 0.035 0.000 0.843 80 Q CB -0.636 28.122 28.738 0.033 0.000 0.904 80 Q HN 0.475 nan 8.270 nan 0.000 0.420 81 F N 0.314 120.219 119.950 -0.075 0.000 2.069 81 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 81 F C 1.964 177.700 175.800 -0.107 0.000 1.113 81 F CA 1.946 59.888 58.000 -0.097 0.000 1.214 81 F CB -0.747 38.157 39.000 -0.162 0.000 0.978 81 F HN 0.174 nan 8.300 nan 0.000 0.474 82 A N -0.015 122.820 122.820 0.025 0.000 1.877 82 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 82 A C 1.987 179.411 177.584 -0.266 0.000 1.186 82 A CA 2.035 53.952 52.037 -0.200 0.000 0.620 82 A CB -1.091 17.864 19.000 -0.076 0.000 0.822 82 A HN 0.469 nan 8.150 nan 0.000 0.443 83 D N -0.712 119.693 120.400 0.008 0.000 2.117 83 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 83 D C 2.032 178.354 176.300 0.037 0.000 0.987 83 D CA 1.809 55.888 54.000 0.132 0.000 0.829 83 D CB -0.629 40.241 40.800 0.117 0.000 0.961 83 D HN 0.390 nan 8.370 nan 0.000 0.460 84 T N 0.944 115.459 114.554 -0.065 0.000 2.746 84 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 84 T C 1.950 176.594 174.700 -0.094 0.000 1.039 84 T CA 0.730 62.790 62.100 -0.067 0.000 1.142 84 T CB 0.174 68.966 68.868 -0.126 0.000 0.866 84 T HN -0.001 nan 8.240 nan 0.000 0.444 85 R N 0.752 121.091 120.500 -0.269 0.000 2.073 85 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 85 R C 2.825 179.119 176.300 -0.010 0.000 1.134 85 R CA 1.549 57.530 56.100 -0.198 0.000 0.952 85 R CB -1.323 28.701 30.300 -0.461 0.000 0.850 85 R HN 0.492 nan 8.270 nan 0.000 0.433 86 G N -0.643 108.109 108.800 -0.080 0.000 2.432 86 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.219 86 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.219 86 G C 1.418 176.401 174.900 0.138 0.000 1.135 86 G CA 0.586 45.730 45.100 0.074 0.000 0.767 86 G HN 0.369 nan 8.290 nan 0.000 0.550 87 Y N 1.668 121.973 120.300 0.010 0.000 2.286 87 Y HA 0.255 4.805 4.550 -0.000 0.000 0.293 87 Y C 2.793 178.639 175.900 -0.090 0.000 1.124 87 Y CA 0.895 58.984 58.100 -0.018 0.000 1.178 87 Y CB -0.209 38.235 38.460 -0.027 0.000 1.010 87 Y HN 0.213 nan 8.280 nan 0.000 0.536 88 A N -1.345 121.364 122.820 -0.185 0.000 2.014 88 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 88 A C 0.860 177.999 177.584 -0.741 0.000 1.163 88 A CA 1.321 53.080 52.037 -0.463 0.000 0.652 88 A CB -0.559 18.179 19.000 -0.437 0.000 0.808 88 A HN 0.551 nan 8.150 nan 0.000 0.449 89 Y N -1.732 118.489 120.300 -0.131 0.000 2.641 89 Y HA 0.504 5.054 4.550 -0.000 0.000 0.108 89 Y C 0.140 175.988 175.900 -0.086 0.000 0.887 89 Y CA -0.216 57.823 58.100 -0.101 0.000 1.812 89 Y CB 0.132 38.542 38.460 -0.083 0.000 1.148 89 Y HN 0.210 nan 8.280 nan 0.000 0.271 90 D N -1.620 118.874 120.400 0.156 0.000 2.596 90 D HA 0.346 4.986 4.640 -0.000 0.000 0.234 90 D C 0.287 176.668 176.300 0.135 0.000 1.181 90 D CA -0.506 53.548 54.000 0.091 0.000 0.856 90 D CB 1.497 42.334 40.800 0.063 0.000 1.498 90 D HN 0.171 nan 8.370 nan 0.000 0.446 91 R N 0.696 121.305 120.500 0.181 0.000 2.096 91 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 91 R C 1.616 178.096 176.300 0.301 0.000 1.139 91 R CA 1.110 57.411 56.100 0.334 0.000 0.952 91 R CB -0.170 30.305 30.300 0.292 0.000 0.854 91 R HN 0.352 nan 8.270 nan 0.000 0.436 92 R N 0.598 121.197 120.500 0.164 0.000 2.377 92 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 92 R C 0.799 177.149 176.300 0.083 0.000 1.075 92 R CA 0.677 56.830 56.100 0.089 0.000 1.035 92 R CB 0.044 30.301 30.300 -0.071 0.000 0.857 92 R HN 0.313 nan 8.270 nan 0.000 0.475 93 D N -0.371 120.074 120.400 0.074 0.000 2.354 93 D HA 0.009 4.649 4.640 -0.000 0.000 0.209 93 D C 0.026 176.318 176.300 -0.014 0.000 1.015 93 D CA 0.382 54.389 54.000 0.012 0.000 0.867 93 D CB 0.593 41.383 40.800 -0.016 0.000 0.933 93 D HN -0.060 nan 8.370 nan 0.000 0.520 94 V N 1.723 121.635 119.914 -0.004 0.000 2.530 94 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 94 V C 0.683 176.804 176.094 0.046 0.000 1.048 94 V CA 0.037 62.281 62.300 -0.093 0.000 0.997 94 V CB 1.409 32.940 31.823 -0.485 0.000 0.987 94 V HN 0.161 nan 8.190 nan 0.000 0.477 95 T N 0.956 115.533 114.554 0.038 0.000 2.903 95 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 95 T C 1.084 175.815 174.700 0.052 0.000 1.093 95 T CA -0.003 62.143 62.100 0.076 0.000 1.002 95 T CB 1.781 70.686 68.868 0.061 0.000 1.127 95 T HN 0.677 nan 8.240 nan 0.000 0.488 96 G N 0.806 109.660 108.800 0.091 0.000 2.442 96 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.219 96 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.219 96 G C 1.392 176.196 174.900 -0.160 0.000 1.141 96 G CA 0.993 46.140 45.100 0.079 0.000 0.763 96 G HN 0.937 nan 8.290 nan 0.000 0.554 97 R N 0.229 120.611 120.500 -0.197 0.000 2.091 97 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 97 R C 2.600 178.712 176.300 -0.314 0.000 1.136 97 R CA 1.901 57.744 56.100 -0.430 0.000 0.959 97 R CB -0.378 29.835 30.300 -0.145 0.000 0.856 97 R HN 0.467 nan 8.270 nan 0.000 0.437 98 Q N 0.012 119.715 119.800 -0.161 0.000 2.084 98 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 98 Q C 2.203 178.051 176.000 -0.253 0.000 0.978 98 Q CA 1.126 56.849 55.803 -0.133 0.000 0.844 98 Q CB -0.011 28.735 28.738 0.013 0.000 0.898 98 Q HN 0.312 nan 8.270 nan 0.000 0.426 99 L N 0.263 121.363 121.223 -0.206 0.000 2.046 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 99 L C 2.390 179.097 176.870 -0.271 0.000 1.077 99 L CA 1.766 56.425 54.840 -0.301 0.000 0.747 99 L CB -1.552 40.467 42.059 -0.068 0.000 0.896 99 L HN 0.209 nan 8.230 nan 0.000 0.432 100 A N -0.082 122.622 122.820 -0.193 0.000 1.877 100 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 100 A C 2.164 179.659 177.584 -0.149 0.000 1.186 100 A CA 1.854 53.814 52.037 -0.128 0.000 0.620 100 A CB -0.680 18.056 19.000 -0.440 0.000 0.822 100 A HN 0.459 nan 8.150 nan 0.000 0.443 101 N N 0.365 118.919 118.700 -0.244 0.000 2.069 101 N HA -0.145 4.594 4.740 -0.000 0.000 0.191 101 N C 1.685 177.061 175.510 -0.223 0.000 1.031 101 N CA 1.900 54.829 53.050 -0.201 0.000 0.852 101 N CB -0.397 37.972 38.487 -0.196 0.000 1.018 101 N HN 0.215 nan 8.380 nan 0.000 0.423 102 V N 0.418 120.101 119.914 -0.384 0.000 2.358 102 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 102 V C 1.879 177.779 176.094 -0.323 0.000 1.047 102 V CA 1.318 63.315 62.300 -0.506 0.000 1.035 102 V CB -0.772 30.410 31.823 -1.067 0.000 0.658 102 V HN 0.247 nan 8.190 nan 0.000 0.452 103 Y N 0.726 120.910 120.300 -0.194 0.000 2.200 103 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 103 Y C 2.542 178.392 175.900 -0.084 0.000 1.137 103 Y CA 0.910 58.953 58.100 -0.096 0.000 1.163 103 Y CB -1.182 37.260 38.460 -0.031 0.000 0.988 103 Y HN 0.181 nan 8.280 nan 0.000 0.518 104 A N -0.171 122.682 122.820 0.055 0.000 1.883 104 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 104 A C 2.240 179.810 177.584 -0.024 0.000 1.186 104 A CA 2.129 54.163 52.037 -0.005 0.000 0.624 104 A CB -0.947 18.030 19.000 -0.039 0.000 0.822 104 A HN 0.547 nan 8.150 nan 0.000 0.444 105 Q N -1.028 118.741 119.800 -0.051 0.000 2.119 105 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 105 Q C 1.966 177.945 176.000 -0.034 0.000 0.972 105 Q CA 1.969 57.742 55.803 -0.051 0.000 0.847 105 Q CB -0.215 28.476 28.738 -0.077 0.000 0.903 105 Q HN 0.638 nan 8.270 nan 0.000 0.433 106 T N 1.037 115.572 114.554 -0.030 0.000 2.770 106 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 106 T C 1.787 176.474 174.700 -0.021 0.000 1.039 106 T CA 0.969 63.055 62.100 -0.023 0.000 1.142 106 T CB -0.152 68.718 68.868 0.003 0.000 0.868 106 T HN 0.221 nan 8.240 nan 0.000 0.435 107 L N 0.804 122.037 121.223 0.017 0.000 2.083 107 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 107 L C 2.990 179.895 176.870 0.058 0.000 1.083 107 L CA 1.231 56.087 54.840 0.026 0.000 0.752 107 L CB -0.929 41.164 42.059 0.057 0.000 0.899 107 L HN 0.373 nan 8.230 nan 0.000 0.433 108 G N -0.798 108.019 108.800 0.027 0.000 2.440 108 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 108 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 108 G C 1.562 176.518 174.900 0.093 0.000 1.154 108 G CA 1.419 46.546 45.100 0.046 0.000 0.767 108 G HN 0.297 nan 8.290 nan 0.000 0.552 109 T N 1.205 115.782 114.554 0.039 0.000 2.777 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 109 T C 2.402 177.116 174.700 0.023 0.000 1.040 109 T CA 0.895 63.010 62.100 0.026 0.000 1.141 109 T CB -0.129 68.735 68.868 -0.007 0.000 0.868 109 T HN 0.247 nan 8.240 nan 0.000 0.444 110 I N 0.402 120.965 120.570 -0.012 0.000 2.127 110 I HA -0.163 4.007 4.170 -0.000 0.000 0.241 110 I C 2.142 178.284 176.117 0.042 0.000 1.075 110 I CA 1.451 62.715 61.300 -0.060 0.000 1.334 110 I CB -0.423 37.426 38.000 -0.251 0.000 1.040 110 I HN 0.138 nan 8.210 nan 0.000 0.405 111 F N 1.463 121.412 119.950 -0.002 0.000 2.154 111 F HA -0.281 4.246 4.527 -0.000 0.000 0.301 111 F C 2.408 178.234 175.800 0.044 0.000 1.087 111 F CA 2.074 60.110 58.000 0.059 0.000 1.274 111 F CB -0.305 38.749 39.000 0.090 0.000 1.009 111 F HN -0.022 nan 8.300 nan 0.000 0.485 112 T N -0.935 113.686 114.554 0.112 0.000 3.010 112 T HA -0.015 4.335 4.350 -0.000 0.000 0.252 112 T C 1.562 176.250 174.700 -0.020 0.000 1.047 112 T CA 1.031 63.156 62.100 0.041 0.000 1.140 112 T CB 0.044 68.976 68.868 0.107 0.000 0.885 112 T HN 0.155 nan 8.240 nan 0.000 0.464 113 E N 1.063 121.257 120.200 -0.010 0.000 2.389 113 E HA 0.200 4.550 4.350 -0.000 0.000 0.199 113 E C 0.747 177.332 176.600 -0.026 0.000 0.978 113 E CA 0.184 56.573 56.400 -0.017 0.000 0.912 113 E CB 0.190 29.885 29.700 -0.007 0.000 0.907 113 E HN 0.545 nan 8.360 nan 0.000 0.494 114 Q N 0.001 119.783 119.800 -0.031 0.000 2.260 114 Q HA 0.429 4.769 4.340 -0.000 0.000 0.242 114 Q C 1.072 177.058 176.000 -0.024 0.000 0.932 114 Q CA 0.011 55.805 55.803 -0.016 0.000 0.891 114 Q CB 1.439 30.179 28.738 0.004 0.000 1.222 114 Q HN 0.055 nan 8.270 nan 0.000 0.453 115 A N 2.639 125.456 122.820 -0.006 0.000 1.917 115 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 115 A C 0.758 178.329 177.584 -0.022 0.000 1.182 115 A CA 1.650 53.678 52.037 -0.014 0.000 0.633 115 A CB 0.017 19.018 19.000 0.001 0.000 0.819 115 A HN 0.567 nan 8.150 nan 0.000 0.448 116 K N -0.026 120.380 120.400 0.010 0.000 2.397 116 K HA 0.415 4.735 4.320 -0.000 0.000 0.253 116 K C -2.997 173.643 176.600 0.067 0.000 0.932 116 K CA -2.550 53.747 56.287 0.017 0.000 0.795 116 K CB 2.074 34.596 32.500 0.037 0.000 1.159 116 K HN 0.052 nan 8.250 nan 0.000 0.424 117 P HA 0.007 nan 4.420 nan 0.000 0.272 117 P C -0.955 176.538 177.300 0.322 0.000 1.240 117 P CA -0.245 62.942 63.100 0.145 0.000 0.791 117 P CB 0.417 32.175 31.700 0.097 0.000 0.978 118 Y N 0.267 120.659 120.300 0.154 0.000 2.359 118 Y HA 0.105 4.655 4.550 -0.000 0.000 0.334 118 Y C 1.160 177.144 175.900 0.141 0.000 1.058 118 Y CA -0.284 57.894 58.100 0.131 0.000 1.244 118 Y CB 0.125 38.672 38.460 0.145 0.000 1.187 118 Y HN 0.352 nan 8.280 nan 0.000 0.510 119 E N 3.661 123.945 120.200 0.141 0.000 1.892 119 E HA 0.364 4.713 4.350 -0.000 0.000 0.271 119 E C -0.769 175.916 176.600 0.142 0.000 1.146 119 E CA -0.322 56.134 56.400 0.094 0.000 1.096 119 E CB 0.073 29.788 29.700 0.025 0.000 1.155 119 E HN 0.396 nan 8.360 nan 0.000 0.458 120 V N -1.185 118.860 119.914 0.219 0.000 3.216 120 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 120 V C -1.089 175.109 176.094 0.173 0.000 1.286 120 V CA -1.048 61.380 62.300 0.212 0.000 1.048 120 V CB 2.455 34.441 31.823 0.272 0.000 1.081 120 V HN 0.337 nan 8.190 nan 0.000 0.442 121 E N 1.410 121.648 120.200 0.064 0.000 2.278 121 E HA 0.717 5.067 4.350 -0.000 0.000 0.272 121 E C -1.823 174.694 176.600 -0.139 0.000 0.890 121 E CA -0.716 55.686 56.400 0.004 0.000 0.770 121 E CB 2.123 31.836 29.700 0.021 0.000 1.212 121 E HN 0.841 nan 8.360 nan 0.000 0.415 122 L N 2.519 123.635 121.223 -0.179 0.000 2.333 122 L HA 0.705 5.045 4.340 -0.000 0.000 0.269 122 L C -0.666 176.053 176.870 -0.251 0.000 1.010 122 L CA -1.232 53.395 54.840 -0.356 0.000 0.818 122 L CB 1.982 43.769 42.059 -0.453 0.000 1.306 122 L HN 0.575 nan 8.230 nan 0.000 0.430 123 C N 2.313 121.423 119.300 -0.317 0.000 2.431 123 C HA 0.779 5.238 4.460 -0.000 0.000 0.321 123 C C -0.526 174.459 174.990 -0.009 0.000 1.202 123 C CA -0.336 58.632 59.018 -0.084 0.000 1.398 123 C CB 1.068 28.819 27.740 0.018 0.000 2.047 123 C HN 0.564 nan 8.230 nan 0.000 0.465 124 V N 5.668 125.683 119.914 0.168 0.000 2.417 124 V HA 0.855 4.975 4.120 -0.000 0.000 0.291 124 V C 0.467 176.785 176.094 0.373 0.000 1.024 124 V CA 0.015 62.489 62.300 0.289 0.000 0.861 124 V CB 1.429 33.433 31.823 0.302 0.000 0.985 124 V HN 1.180 nan 8.190 nan 0.000 0.436 125 A N 4.117 127.182 122.820 0.409 0.000 2.413 125 A HA 0.917 5.237 4.320 -0.000 0.000 0.307 125 A C -0.771 177.000 177.584 0.312 0.000 1.087 125 A CA -0.624 51.620 52.037 0.346 0.000 0.750 125 A CB 1.853 21.047 19.000 0.323 0.000 1.296 125 A HN 0.837 nan 8.150 nan 0.000 0.423 126 E N 0.614 120.949 120.200 0.225 0.000 2.292 126 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 126 E C -1.186 175.473 176.600 0.099 0.000 0.881 126 E CA -0.722 55.783 56.400 0.175 0.000 0.754 126 E CB 2.125 31.934 29.700 0.182 0.000 1.201 126 E HN 0.912 nan 8.360 nan 0.000 0.425 127 V N 0.431 120.383 119.914 0.063 0.000 3.103 127 V HA 0.929 5.049 4.120 -0.000 0.000 0.318 127 V C 0.265 176.342 176.094 -0.028 0.000 1.114 127 V CA -0.532 61.777 62.300 0.016 0.000 1.020 127 V CB 1.160 32.993 31.823 0.017 0.000 1.085 127 V HN 0.862 nan 8.190 nan 0.000 0.446 128 A N 0.741 123.548 122.820 -0.022 0.000 2.448 128 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 128 A C 0.372 177.931 177.584 -0.043 0.000 1.080 128 A CA -0.158 51.871 52.037 -0.013 0.000 0.779 128 A CB -0.434 18.573 19.000 0.012 0.000 1.026 128 A HN 0.996 nan 8.150 nan 0.000 0.499 129 H N -0.622 118.495 119.070 0.078 0.000 2.607 129 H HA 0.086 4.642 4.556 -0.000 0.000 0.367 129 H C -0.300 175.097 175.328 0.116 0.000 1.181 129 H CA 0.455 56.569 56.048 0.110 0.000 1.402 129 H CB 0.373 30.196 29.762 0.100 0.000 1.474 129 H HN 0.661 nan 8.280 nan 0.000 0.596 130 Y N 0.627 121.017 120.300 0.150 0.000 2.904 130 Y HA -0.070 4.480 4.550 -0.000 0.000 0.336 130 Y C 1.491 177.438 175.900 0.078 0.000 1.263 130 Y CA 1.341 59.494 58.100 0.089 0.000 1.547 130 Y CB 0.012 38.520 38.460 0.079 0.000 1.272 130 Y HN 0.960 nan 8.280 nan 0.000 0.596 131 G N 3.712 112.045 108.800 -0.777 0.000 2.200 131 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 131 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 131 G C 0.166 174.946 174.900 -0.201 0.000 0.993 131 G CA 0.588 45.354 45.100 -0.557 0.000 0.701 131 G HN 0.803 nan 8.290 nan 0.000 0.524 132 E N -0.086 120.056 120.200 -0.096 0.000 2.243 132 E HA 0.701 5.051 4.350 -0.000 0.000 0.260 132 E C 0.123 176.707 176.600 -0.027 0.000 0.985 132 E CA -0.135 56.255 56.400 -0.018 0.000 0.858 132 E CB 1.094 30.836 29.700 0.070 0.000 1.210 132 E HN 0.321 nan 8.360 nan 0.000 0.411 133 T N 0.420 114.967 114.554 -0.011 0.000 2.840 133 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 133 T C -0.702 173.998 174.700 -0.000 0.000 0.991 133 T CA -0.920 61.170 62.100 -0.016 0.000 0.964 133 T CB 1.241 70.096 68.868 -0.023 0.000 0.954 133 T HN 0.450 nan 8.240 nan 0.000 0.438 134 K N 1.969 122.367 120.400 -0.003 0.000 2.589 134 K HA 0.324 4.643 4.320 -0.000 0.000 0.265 134 K C -1.060 175.535 176.600 -0.009 0.000 0.935 134 K CA -0.761 55.529 56.287 0.004 0.000 0.850 134 K CB 2.353 34.868 32.500 0.026 0.000 1.372 134 K HN 0.761 nan 8.250 nan 0.000 0.420 135 R N 3.922 124.414 120.500 -0.013 0.000 2.537 135 R HA 0.214 4.554 4.340 -0.000 0.000 0.280 135 R C -2.191 174.092 176.300 -0.028 0.000 1.058 135 R CA -0.899 55.187 56.100 -0.024 0.000 1.057 135 R CB 0.353 30.634 30.300 -0.033 0.000 0.973 135 R HN 0.322 nan 8.270 nan 0.000 0.438 136 P HA -0.061 nan 4.420 nan 0.000 0.269 136 P C -1.150 176.116 177.300 -0.056 0.000 1.211 136 P CA 0.438 63.520 63.100 -0.029 0.000 0.781 136 P CB 0.520 32.200 31.700 -0.032 0.000 0.877 137 E N 0.905 121.082 120.200 -0.039 0.000 2.222 137 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 137 E C -0.908 175.607 176.600 -0.143 0.000 0.884 137 E CA -0.617 55.707 56.400 -0.127 0.000 0.764 137 E CB 1.322 31.012 29.700 -0.016 0.000 1.169 137 E HN 0.274 nan 8.360 nan 0.000 0.413 138 L N 2.926 123.938 121.223 -0.352 0.000 2.408 138 L HA 0.553 4.892 4.340 -0.000 0.000 0.268 138 L C -1.346 175.271 176.870 -0.422 0.000 0.986 138 L CA -0.880 53.826 54.840 -0.224 0.000 0.820 138 L CB 1.120 43.077 42.059 -0.171 0.000 1.303 138 L HN 0.545 nan 8.230 nan 0.000 0.411 139 Y N 1.178 121.479 120.300 0.002 0.000 2.512 139 Y HA 0.617 5.167 4.550 -0.000 0.000 0.348 139 Y C -0.317 175.571 175.900 -0.019 0.000 0.990 139 Y CA -0.772 57.321 58.100 -0.012 0.000 1.033 139 Y CB 2.390 40.859 38.460 0.014 0.000 1.259 139 Y HN 0.462 nan 8.280 nan 0.000 0.461 140 R N 2.613 123.175 120.500 0.104 0.000 2.534 140 R HA 0.786 5.126 4.340 -0.000 0.000 0.301 140 R C -2.137 174.174 176.300 0.020 0.000 0.961 140 R CA -0.659 55.458 56.100 0.028 0.000 0.871 140 R CB 0.884 31.175 30.300 -0.015 0.000 1.170 140 R HN 0.681 nan 8.270 nan 0.000 0.446 141 I N 3.451 124.010 120.570 -0.017 0.000 2.418 141 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 141 I C 0.504 176.582 176.117 -0.066 0.000 1.008 141 I CA -0.422 60.859 61.300 -0.033 0.000 1.104 141 I CB 2.024 40.021 38.000 -0.004 0.000 1.264 141 I HN 0.739 nan 8.210 nan 0.000 0.438 142 T N 1.578 116.060 114.554 -0.120 0.000 2.824 142 T HA 0.258 4.608 4.350 -0.000 0.000 0.277 142 T C 1.296 175.890 174.700 -0.176 0.000 0.975 142 T CA -0.167 61.818 62.100 -0.191 0.000 0.966 142 T CB 0.461 69.093 68.868 -0.393 0.000 1.054 142 T HN 0.586 nan 8.240 nan 0.000 0.533 143 Y N 0.516 120.802 120.300 -0.024 0.000 2.274 143 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 143 Y C 1.721 177.571 175.900 -0.083 0.000 1.145 143 Y CA 1.312 59.435 58.100 0.039 0.000 1.203 143 Y CB -1.360 37.174 38.460 0.123 0.000 0.984 143 Y HN 0.725 nan 8.280 nan 0.000 0.533 144 D N -0.920 119.009 120.400 -0.785 0.000 2.349 144 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 144 D C 1.793 177.831 176.300 -0.437 0.000 1.029 144 D CA 0.742 54.173 54.000 -0.949 0.000 0.879 144 D CB -0.022 40.046 40.800 -1.220 0.000 0.906 144 D HN 0.548 nan 8.370 nan 0.000 0.528 145 G N -0.625 108.011 108.800 -0.272 0.000 2.175 145 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 145 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 145 G C 0.360 175.171 174.900 -0.148 0.000 0.982 145 G CA 0.095 45.109 45.100 -0.143 0.000 0.641 145 G HN 0.389 nan 8.290 nan 0.000 0.527 146 S N -0.051 115.519 115.700 -0.218 0.000 2.572 146 S HA 0.574 5.044 4.470 -0.000 0.000 0.279 146 S C 0.270 174.805 174.600 -0.108 0.000 1.341 146 S CA 0.468 58.568 58.200 -0.167 0.000 1.043 146 S CB 1.522 64.595 63.200 -0.211 0.000 0.887 146 S HN 0.868 nan 8.310 nan 0.000 0.516 147 I N 1.319 121.851 120.570 -0.063 0.000 2.647 147 I HA 0.760 4.930 4.170 -0.000 0.000 0.295 147 I C -1.003 175.117 176.117 0.005 0.000 1.078 147 I CA -0.752 60.540 61.300 -0.013 0.000 1.048 147 I CB 1.611 39.614 38.000 0.005 0.000 1.239 147 I HN 0.676 nan 8.210 nan 0.000 0.421 148 A N 4.943 127.783 122.820 0.032 0.000 2.449 148 A HA 0.465 4.785 4.320 -0.000 0.000 0.302 148 A C -1.606 175.974 177.584 -0.007 0.000 1.048 148 A CA -0.568 51.468 52.037 -0.001 0.000 0.708 148 A CB 1.477 20.449 19.000 -0.047 0.000 1.274 148 A HN 0.688 nan 8.150 nan 0.000 0.410 149 D N 1.980 122.338 120.400 -0.070 0.000 2.380 149 D HA 0.283 4.923 4.640 -0.000 0.000 0.230 149 D C -0.573 175.567 176.300 -0.267 0.000 1.154 149 D CA 0.133 53.995 54.000 -0.229 0.000 0.859 149 D CB 0.714 41.413 40.800 -0.168 0.000 1.045 149 D HN 0.364 nan 8.370 nan 0.000 0.495 150 E N 4.128 124.136 120.200 -0.321 0.000 2.197 150 E HA 0.214 4.563 4.350 -0.000 0.000 0.281 150 E C -1.526 174.834 176.600 -0.400 0.000 0.995 150 E CA -1.828 54.372 56.400 -0.333 0.000 0.808 150 E CB 1.853 31.373 29.700 -0.299 0.000 1.093 150 E HN 0.351 nan 8.360 nan 0.000 0.394 151 P HA 0.024 nan 4.420 nan 0.000 0.234 151 P C 0.477 177.343 177.300 -0.723 0.000 1.175 151 P CA 0.933 63.677 63.100 -0.593 0.000 0.801 151 P CB 0.773 32.062 31.700 -0.685 0.000 0.891 152 H N -1.073 117.721 119.070 -0.460 0.000 2.545 152 H HA 0.279 4.835 4.556 -0.000 0.000 0.251 152 H C 0.720 175.757 175.328 -0.486 0.000 0.934 152 H CA 0.497 56.203 56.048 -0.568 0.000 1.116 152 H CB 0.515 29.732 29.762 -0.908 0.000 1.439 152 H HN 0.154 nan 8.280 nan 0.000 0.445 153 F N -1.048 118.753 119.950 -0.248 0.000 2.741 153 F HA 0.635 5.162 4.527 -0.000 0.000 0.313 153 F C -1.657 174.064 175.800 -0.131 0.000 1.153 153 F CA -1.382 56.502 58.000 -0.193 0.000 0.931 153 F CB 1.125 39.994 39.000 -0.219 0.000 1.335 153 F HN -0.295 nan 8.300 nan 0.000 0.460 154 V N 1.562 121.601 119.914 0.209 0.000 2.841 154 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 154 V C -1.191 174.999 176.094 0.160 0.000 1.090 154 V CA -0.847 61.528 62.300 0.125 0.000 0.930 154 V CB 2.087 33.929 31.823 0.031 0.000 1.014 154 V HN 0.829 nan 8.190 nan 0.000 0.425 155 V N 5.110 125.101 119.914 0.127 0.000 2.638 155 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 155 V C -0.464 175.655 176.094 0.043 0.000 1.052 155 V CA -0.374 61.973 62.300 0.078 0.000 0.885 155 V CB 1.850 33.718 31.823 0.076 0.000 0.999 155 V HN 0.910 nan 8.190 nan 0.000 0.424 156 M N 2.694 122.307 119.600 0.021 0.000 2.531 156 M HA 0.827 5.307 4.480 -0.000 0.000 0.286 156 M C 0.058 176.361 176.300 0.005 0.000 1.232 156 M CA -0.445 54.859 55.300 0.006 0.000 0.877 156 M CB 2.482 35.064 32.600 -0.030 0.000 1.726 156 M HN 0.967 nan 8.290 nan 0.000 0.463 157 G N 0.621 109.432 108.800 0.018 0.000 2.721 157 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 157 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 157 G C 0.109 175.027 174.900 0.029 0.000 1.236 157 G CA -0.112 45.003 45.100 0.026 0.000 0.786 157 G HN 1.738 nan 8.290 nan 0.000 0.616 158 G N 0.384 109.204 108.800 0.033 0.000 2.596 158 G HA2 0.235 4.195 3.960 -0.000 0.000 0.295 158 G HA3 0.235 4.195 3.960 -0.000 0.000 0.295 158 G C 0.791 175.706 174.900 0.026 0.000 1.240 158 G CA 1.476 46.593 45.100 0.028 0.000 0.985 158 G HN 2.807 nan 8.290 nan 0.000 0.555 159 T N -1.987 112.579 114.554 0.020 0.000 2.762 159 T HA 0.568 4.918 4.350 -0.000 0.000 0.303 159 T C 1.433 176.143 174.700 0.017 0.000 0.977 159 T CA 0.749 62.860 62.100 0.019 0.000 0.961 159 T CB 1.111 69.988 68.868 0.014 0.000 0.944 159 T HN 1.473 nan 8.240 nan 0.000 0.481 160 T N 0.387 114.954 114.554 0.022 0.000 2.937 160 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 160 T C 1.634 176.346 174.700 0.020 0.000 1.051 160 T CA 0.151 62.265 62.100 0.023 0.000 1.141 160 T CB -0.193 68.696 68.868 0.034 0.000 0.879 160 T HN 0.481 nan 8.240 nan 0.000 0.459 161 E N 2.440 122.653 120.200 0.022 0.000 2.095 161 E HA -0.147 4.202 4.350 -0.000 0.000 0.212 161 E C -0.148 176.458 176.600 0.010 0.000 1.044 161 E CA 1.978 58.390 56.400 0.021 0.000 0.857 161 E CB -2.010 27.701 29.700 0.019 0.000 0.764 161 E HN 0.432 nan 8.360 nan 0.000 0.462 162 P HA -0.120 nan 4.420 nan 0.000 0.214 162 P C 1.799 179.085 177.300 -0.023 0.000 1.163 162 P CA 1.225 64.321 63.100 -0.008 0.000 0.883 162 P CB -0.160 31.536 31.700 -0.006 0.000 0.788 163 I N -1.063 119.491 120.570 -0.026 0.000 2.286 163 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 163 I C 2.330 178.392 176.117 -0.091 0.000 1.115 163 I CA 1.362 62.629 61.300 -0.055 0.000 1.392 163 I CB -1.038 36.938 38.000 -0.041 0.000 1.065 163 I HN -0.087 nan 8.210 nan 0.000 0.418 164 A N 1.821 124.617 122.820 -0.040 0.000 1.841 164 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 164 A C 2.147 179.706 177.584 -0.042 0.000 1.199 164 A CA 2.126 54.158 52.037 -0.008 0.000 0.621 164 A CB -0.858 18.189 19.000 0.078 0.000 0.835 164 A HN 0.425 nan 8.150 nan 0.000 0.445 165 N N 0.505 119.200 118.700 -0.008 0.000 2.069 165 N HA -0.180 4.559 4.740 -0.000 0.000 0.191 165 N C 1.943 177.427 175.510 -0.045 0.000 1.031 165 N CA 1.697 54.745 53.050 -0.004 0.000 0.852 165 N CB -0.720 37.769 38.487 0.004 0.000 1.018 165 N HN 0.495 nan 8.380 nan 0.000 0.423 166 A N 1.562 124.341 122.820 -0.067 0.000 1.948 166 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 166 A C 2.434 179.941 177.584 -0.128 0.000 1.177 166 A CA 1.155 53.144 52.037 -0.080 0.000 0.636 166 A CB -0.783 18.171 19.000 -0.077 0.000 0.815 166 A HN 0.234 nan 8.150 nan 0.000 0.449 167 L N -1.245 119.831 121.223 -0.245 0.000 2.109 167 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 167 L C 2.590 179.290 176.870 -0.283 0.000 1.086 167 L CA 1.623 56.203 54.840 -0.435 0.000 0.760 167 L CB -0.329 41.113 42.059 -1.027 0.000 0.910 167 L HN 0.424 nan 8.230 nan 0.000 0.437 168 K N 0.181 120.505 120.400 -0.127 0.000 2.211 168 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 168 K C 1.705 178.356 176.600 0.085 0.000 1.047 168 K CA 1.398 57.761 56.287 0.127 0.000 0.935 168 K CB 0.192 32.779 32.500 0.145 0.000 0.728 168 K HN 0.424 nan 8.250 nan 0.000 0.452 169 E N -0.987 119.224 120.200 0.018 0.000 2.099 169 E HA -0.008 4.341 4.350 -0.000 0.000 0.191 169 E C 1.988 178.594 176.600 0.010 0.000 0.962 169 E CA 0.688 57.097 56.400 0.016 0.000 0.826 169 E CB 0.182 29.880 29.700 -0.004 0.000 0.788 169 E HN 0.090 nan 8.360 nan 0.000 0.461 170 S N 0.509 116.202 115.700 -0.012 0.000 2.383 170 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 170 S C 0.455 175.058 174.600 0.006 0.000 1.026 170 S CA 0.413 58.601 58.200 -0.019 0.000 0.981 170 S CB -0.303 62.870 63.200 -0.044 0.000 0.818 170 S HN 0.258 nan 8.310 nan 0.000 0.472 171 Y N 2.814 123.067 120.300 -0.079 0.000 2.729 171 Y HA 0.262 4.812 4.550 -0.000 0.000 0.331 171 Y C 0.110 175.987 175.900 -0.038 0.000 1.208 171 Y CA -0.674 57.401 58.100 -0.041 0.000 1.521 171 Y CB -0.098 38.390 38.460 0.046 0.000 1.233 171 Y HN 0.126 nan 8.280 nan 0.000 0.539 172 A N 5.913 128.365 122.820 -0.613 0.000 2.331 172 A HA 0.414 4.734 4.320 -0.000 0.000 0.320 172 A C -0.603 176.517 177.584 -0.772 0.000 1.138 172 A CA -0.928 50.812 52.037 -0.494 0.000 0.790 172 A CB 0.640 19.483 19.000 -0.260 0.000 1.206 172 A HN 0.782 nan 8.150 nan 0.000 0.470 173 E N 2.157 122.061 120.200 -0.493 0.000 2.417 173 E HA 0.139 4.489 4.350 -0.000 0.000 0.261 173 E C 0.207 176.707 176.600 -0.167 0.000 1.000 173 E CA 0.934 57.166 56.400 -0.280 0.000 0.919 173 E CB -0.431 29.226 29.700 -0.071 0.000 0.955 173 E HN 0.698 nan 8.360 nan 0.000 0.455 174 N N 1.566 120.214 118.700 -0.088 0.000 2.776 174 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 174 N C -0.824 174.671 175.510 -0.024 0.000 1.111 174 N CA -0.027 53.004 53.050 -0.031 0.000 0.711 174 N CB -1.276 37.196 38.487 -0.026 0.000 1.065 174 N HN 0.508 nan 8.380 nan 0.000 0.556 175 A N 0.904 123.696 122.820 -0.046 0.000 2.425 175 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 175 A C 1.070 178.708 177.584 0.091 0.000 1.077 175 A CA 0.373 52.395 52.037 -0.025 0.000 0.781 175 A CB 0.391 19.343 19.000 -0.081 0.000 1.020 175 A HN 0.513 nan 8.150 nan 0.000 0.494 176 S N 0.922 116.657 115.700 0.058 0.000 2.641 176 S HA 0.237 4.707 4.470 -0.000 0.000 0.261 176 S C 1.140 175.781 174.600 0.069 0.000 1.257 176 S CA 0.149 58.414 58.200 0.109 0.000 0.983 176 S CB 0.246 63.473 63.200 0.045 0.000 0.990 176 S HN 1.180 nan 8.310 nan 0.000 0.572 177 L N 1.128 122.375 121.223 0.040 0.000 1.994 177 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 177 L C 2.557 179.299 176.870 -0.214 0.000 1.071 177 L CA 2.510 57.186 54.840 -0.273 0.000 0.745 177 L CB -1.807 40.168 42.059 -0.141 0.000 0.892 177 L HN 0.956 nan 8.230 nan 0.000 0.431 178 T N -0.490 114.004 114.554 -0.100 0.000 2.684 178 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 178 T C 1.574 176.225 174.700 -0.082 0.000 1.036 178 T CA 1.566 63.617 62.100 -0.081 0.000 1.148 178 T CB -0.436 68.404 68.868 -0.046 0.000 0.863 178 T HN 0.429 nan 8.240 nan 0.000 0.436 179 D N 1.258 121.617 120.400 -0.068 0.000 2.117 179 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 179 D C 2.425 178.676 176.300 -0.081 0.000 0.987 179 D CA 1.281 55.242 54.000 -0.065 0.000 0.829 179 D CB -0.287 40.481 40.800 -0.054 0.000 0.961 179 D HN 0.415 nan 8.370 nan 0.000 0.460 180 A N 1.066 123.821 122.820 -0.109 0.000 1.877 180 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 180 A C 2.170 179.679 177.584 -0.125 0.000 1.186 180 A CA 0.908 52.874 52.037 -0.117 0.000 0.620 180 A CB -0.714 18.166 19.000 -0.200 0.000 0.822 180 A HN 0.211 nan 8.150 nan 0.000 0.443 181 L N -0.391 120.737 121.223 -0.159 0.000 1.989 181 L HA -0.169 4.170 4.340 -0.000 0.000 0.211 181 L C 2.388 179.211 176.870 -0.077 0.000 1.071 181 L CA 2.231 56.998 54.840 -0.120 0.000 0.749 181 L CB -0.778 41.211 42.059 -0.118 0.000 0.890 181 L HN 0.276 nan 8.230 nan 0.000 0.431 182 R N -0.088 120.370 120.500 -0.070 0.000 2.097 182 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 182 R C 2.262 178.531 176.300 -0.052 0.000 1.135 182 R CA 2.216 58.284 56.100 -0.053 0.000 0.934 182 R CB -0.994 29.277 30.300 -0.049 0.000 0.846 182 R HN 0.462 nan 8.270 nan 0.000 0.431 183 I N 0.033 120.570 120.570 -0.055 0.000 2.185 183 I HA -0.372 3.798 4.170 -0.000 0.000 0.246 183 I C 2.274 178.355 176.117 -0.058 0.000 1.088 183 I CA 1.689 62.957 61.300 -0.053 0.000 1.347 183 I CB -0.465 37.508 38.000 -0.045 0.000 1.041 183 I HN 0.256 nan 8.210 nan 0.000 0.415 184 A N 0.359 123.145 122.820 -0.056 0.000 1.855 184 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 184 A C 2.388 179.943 177.584 -0.049 0.000 1.191 184 A CA 1.666 53.669 52.037 -0.057 0.000 0.613 184 A CB -1.007 17.964 19.000 -0.047 0.000 0.829 184 A HN 0.217 nan 8.150 nan 0.000 0.442 185 V N 0.205 120.094 119.914 -0.042 0.000 2.392 185 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 185 V C 3.001 179.075 176.094 -0.033 0.000 1.059 185 V CA 1.942 64.223 62.300 -0.031 0.000 1.051 185 V CB -1.399 30.407 31.823 -0.029 0.000 0.658 185 V HN 0.626 nan 8.190 nan 0.000 0.455 186 A N 0.232 123.028 122.820 -0.040 0.000 1.858 186 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 186 A C 2.462 180.020 177.584 -0.044 0.000 1.190 186 A CA 2.210 54.224 52.037 -0.039 0.000 0.617 186 A CB -0.945 18.030 19.000 -0.042 0.000 0.827 186 A HN 0.576 nan 8.150 nan 0.000 0.443 187 A N -0.972 121.812 122.820 -0.060 0.000 1.933 187 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 187 A C 2.135 179.686 177.584 -0.054 0.000 1.175 187 A CA 1.711 53.705 52.037 -0.072 0.000 0.628 187 A CB -0.588 18.340 19.000 -0.119 0.000 0.814 187 A HN 0.512 nan 8.150 nan 0.000 0.444 188 L N -0.262 120.934 121.223 -0.045 0.000 2.046 188 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 188 L C 2.576 179.434 176.870 -0.019 0.000 1.077 188 L CA 1.671 56.495 54.840 -0.027 0.000 0.747 188 L CB -0.407 41.641 42.059 -0.018 0.000 0.896 188 L HN 0.313 nan 8.230 nan 0.000 0.432 189 R N -0.530 119.958 120.500 -0.020 0.000 2.096 189 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 189 R C 1.069 177.360 176.300 -0.015 0.000 1.127 189 R CA 0.957 57.048 56.100 -0.015 0.000 0.968 189 R CB -0.528 29.763 30.300 -0.016 0.000 0.861 189 R HN 0.382 nan 8.270 nan 0.000 0.440 190 A N 1.404 124.212 122.820 -0.020 0.000 3.037 190 A HA 0.455 4.775 4.320 -0.000 0.000 0.272 190 A C 0.196 177.772 177.584 -0.014 0.000 1.723 190 A CA 0.577 52.603 52.037 -0.018 0.000 1.413 190 A CB -0.376 18.610 19.000 -0.023 0.000 1.112 190 A HN 0.432 nan 8.150 nan 0.000 0.606 207 S N 0.092 115.799 115.700 0.011 0.000 3.018 207 S HA -0.148 4.322 4.470 -0.000 0.000 0.274 207 S C -0.111 174.501 174.600 0.019 0.000 1.300 207 S CA 1.562 59.770 58.200 0.013 0.000 1.179 207 S CB -2.628 60.577 63.200 0.009 0.000 1.427 207 S HN 1.652 nan 8.310 nan 0.000 0.668 208 L N 0.873 122.108 121.223 0.021 0.000 2.381 208 L HA 0.698 5.038 4.340 -0.000 0.000 0.268 208 L C -0.034 176.859 176.870 0.038 0.000 0.997 208 L CA -0.528 54.328 54.840 0.027 0.000 0.818 208 L CB 1.915 43.984 42.059 0.017 0.000 1.310 208 L HN 0.294 nan 8.230 nan 0.000 0.416 209 E N 1.969 122.201 120.200 0.052 0.000 2.129 209 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 209 E C -1.684 174.960 176.600 0.074 0.000 0.900 209 E CA -0.483 55.959 56.400 0.070 0.000 0.755 209 E CB 2.007 31.762 29.700 0.092 0.000 1.117 209 E HN 0.272 nan 8.360 nan 0.000 0.410 210 V N 2.473 122.423 119.914 0.059 0.000 2.656 210 V HA 0.875 4.995 4.120 -0.000 0.000 0.307 210 V C -0.529 175.578 176.094 0.023 0.000 1.051 210 V CA -0.540 61.790 62.300 0.050 0.000 0.893 210 V CB 1.602 33.433 31.823 0.013 0.000 0.999 210 V HN 0.795 nan 8.190 nan 0.000 0.426 211 A N 3.456 126.299 122.820 0.038 0.000 2.612 211 A HA 0.949 5.269 4.320 -0.000 0.000 0.293 211 A C -1.147 176.444 177.584 0.013 0.000 1.075 211 A CA -0.341 51.632 52.037 -0.107 0.000 0.680 211 A CB 2.072 20.867 19.000 -0.341 0.000 1.279 211 A HN 1.692 nan 8.150 nan 0.000 0.411 212 V N -1.406 118.447 119.914 -0.102 0.000 3.040 212 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 212 V C -0.736 175.410 176.094 0.086 0.000 1.115 212 V CA -0.901 61.443 62.300 0.073 0.000 0.998 212 V CB 1.810 33.706 31.823 0.121 0.000 1.042 212 V HN 0.811 nan 8.190 nan 0.000 0.433 213 L N 2.488 123.840 121.223 0.215 0.000 2.287 213 L HA 0.458 4.798 4.340 -0.000 0.000 0.280 213 L C -0.520 176.434 176.870 0.140 0.000 1.055 213 L CA -0.149 54.832 54.840 0.234 0.000 0.863 213 L CB 0.869 43.097 42.059 0.282 0.000 1.245 213 L HN 0.795 nan 8.230 nan 0.000 0.432 214 D N 2.665 123.135 120.400 0.116 0.000 2.365 214 D HA 0.218 4.858 4.640 -0.000 0.000 0.237 214 D C 0.955 177.299 176.300 0.074 0.000 1.190 214 D CA -0.125 53.928 54.000 0.088 0.000 0.867 214 D CB 1.906 42.760 40.800 0.090 0.000 1.050 214 D HN 0.537 nan 8.370 nan 0.000 0.491 215 A N 4.242 127.079 122.820 0.028 0.000 2.125 215 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 215 A C 1.884 179.536 177.584 0.113 0.000 1.156 215 A CA 1.073 53.134 52.037 0.040 0.000 0.671 215 A CB -0.397 18.587 19.000 -0.026 0.000 0.794 215 A HN 0.608 nan 8.150 nan 0.000 0.459 216 N N -0.429 118.341 118.700 0.117 0.000 2.467 216 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 216 N C 0.360 176.022 175.510 0.254 0.000 1.106 216 N CA 0.096 53.270 53.050 0.207 0.000 0.892 216 N CB 0.009 38.578 38.487 0.137 0.000 0.969 216 N HN 0.182 nan 8.380 nan 0.000 0.454 217 R N 1.015 121.607 120.500 0.153 0.000 2.438 217 R HA 0.118 4.458 4.340 -0.000 0.000 0.287 217 R C -1.471 174.836 176.300 0.012 0.000 1.077 217 R CA -1.597 54.539 56.100 0.059 0.000 1.034 217 R CB 0.081 30.416 30.300 0.058 0.000 0.993 217 R HN 0.201 nan 8.270 nan 0.000 0.459 218 P HA -0.170 nan 4.420 nan 0.000 0.215 218 P C 0.798 178.058 177.300 -0.067 0.000 1.157 218 P CA 1.588 64.454 63.100 -0.390 0.000 0.868 218 P CB 0.515 31.970 31.700 -0.409 0.000 0.788 219 R N -1.502 118.986 120.500 -0.021 0.000 3.007 219 R HA 0.203 4.543 4.340 -0.000 0.000 0.162 219 R C 0.662 176.988 176.300 0.042 0.000 1.083 219 R CA -0.152 55.970 56.100 0.036 0.000 1.093 219 R CB 0.579 30.885 30.300 0.010 0.000 1.305 219 R HN -0.109 nan 8.270 nan 0.000 0.511 220 R N 1.021 121.537 120.500 0.028 0.000 2.248 220 R HA 0.256 4.596 4.340 -0.000 0.000 0.337 220 R C 0.335 176.694 176.300 0.099 0.000 1.085 220 R CA 0.209 56.342 56.100 0.055 0.000 0.934 220 R CB 1.515 31.844 30.300 0.047 0.000 1.034 220 R HN 0.366 nan 8.270 nan 0.000 0.465 221 A N 4.531 127.430 122.820 0.132 0.000 2.016 221 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 221 A C 0.560 178.264 177.584 0.200 0.000 1.162 221 A CA 0.232 52.358 52.037 0.150 0.000 0.662 221 A CB -0.019 19.067 19.000 0.144 0.000 0.812 221 A HN 0.635 nan 8.150 nan 0.000 0.450 222 F N 1.033 121.044 119.950 0.102 0.000 2.578 222 F HA 0.393 4.920 4.527 -0.000 0.000 0.376 222 F C 0.671 176.532 175.800 0.101 0.000 1.085 222 F CA 0.347 58.421 58.000 0.123 0.000 1.260 222 F CB 0.266 39.329 39.000 0.105 0.000 1.095 222 F HN 0.181 nan 8.300 nan 0.000 0.573 223 R N 5.949 126.173 120.500 -0.459 0.000 2.510 223 R HA 0.353 4.693 4.340 -0.000 0.000 0.287 223 R C -1.140 174.914 176.300 -0.410 0.000 1.084 223 R CA -0.793 55.151 56.100 -0.261 0.000 0.934 223 R CB 1.102 31.350 30.300 -0.086 0.000 1.201 223 R HN 0.732 nan 8.270 nan 0.000 0.431 224 R N 4.018 124.376 120.500 -0.236 0.000 2.357 224 R HA 0.394 4.734 4.340 -0.000 0.000 0.296 224 R C -0.252 176.007 176.300 -0.067 0.000 1.052 224 R CA -0.232 55.780 56.100 -0.146 0.000 0.988 224 R CB 0.983 31.284 30.300 0.002 0.000 1.025 224 R HN 0.464 nan 8.270 nan 0.000 0.469 225 I N 3.044 123.583 120.570 -0.051 0.000 2.359 225 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 225 I C 0.223 176.336 176.117 -0.008 0.000 1.018 225 I CA -0.268 61.015 61.300 -0.027 0.000 1.173 225 I CB 1.486 39.465 38.000 -0.036 0.000 1.326 225 I HN 0.724 nan 8.210 nan 0.000 0.462 226 T N 1.414 115.969 114.554 0.001 0.000 2.804 226 T HA 0.815 5.165 4.350 -0.000 0.000 0.290 226 T C 0.571 175.275 174.700 0.007 0.000 1.099 226 T CA -0.105 62.000 62.100 0.009 0.000 1.011 226 T CB 1.582 70.462 68.868 0.020 0.000 1.291 226 T HN 0.845 nan 8.240 nan 0.000 0.523 227 G N 1.504 110.310 108.800 0.009 0.000 2.627 227 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.312 227 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.312 227 G C 1.276 176.178 174.900 0.003 0.000 1.299 227 G CA 2.156 47.260 45.100 0.007 0.000 0.989 227 G HN 2.023 nan 8.290 nan 0.000 0.547 228 S N 0.221 115.923 115.700 0.003 0.000 2.365 228 S HA -0.020 4.450 4.470 -0.000 0.000 0.225 228 S C 2.766 177.365 174.600 -0.001 0.000 1.039 228 S CA 2.983 61.184 58.200 0.001 0.000 1.033 228 S CB -1.034 62.167 63.200 0.002 0.000 0.887 228 S HN 2.085 nan 8.310 nan 0.000 0.447 229 A N 2.141 124.961 122.820 -0.000 0.000 1.892 229 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 229 A C 2.264 179.844 177.584 -0.008 0.000 1.188 229 A CA 1.845 53.881 52.037 -0.003 0.000 0.631 229 A CB -0.979 18.020 19.000 -0.001 0.000 0.822 229 A HN 0.519 nan 8.150 nan 0.000 0.447 230 L N -0.286 120.933 121.223 -0.007 0.000 2.083 230 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 230 L C 2.441 179.303 176.870 -0.012 0.000 1.083 230 L CA 2.768 57.601 54.840 -0.012 0.000 0.752 230 L CB -0.979 41.076 42.059 -0.007 0.000 0.899 230 L HN 0.552 nan 8.230 nan 0.000 0.433 231 Q N 0.059 119.854 119.800 -0.008 0.000 2.135 231 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 231 Q C 2.076 178.070 176.000 -0.011 0.000 0.981 231 Q CA 1.973 57.771 55.803 -0.008 0.000 0.856 231 Q CB -0.461 28.274 28.738 -0.005 0.000 0.902 231 Q HN 0.580 nan 8.270 nan 0.000 0.425 232 A N -0.685 122.128 122.820 -0.010 0.000 2.131 232 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 232 A C 0.213 177.788 177.584 -0.015 0.000 1.158 232 A CA 0.888 52.919 52.037 -0.011 0.000 0.665 232 A CB -0.284 18.710 19.000 -0.008 0.000 0.795 232 A HN 0.341 nan 8.150 nan 0.000 0.460 233 L N 0.000 121.211 121.223 -0.021 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 233 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502