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_M 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 ALRAXXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 0.000 176.119 176.117 0.004 0.000 1.063 7 I CA 0.000 61.300 61.300 0.001 0.000 1.566 7 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 8 S N 5.712 121.415 115.700 0.005 0.000 2.544 8 S HA 0.196 4.666 4.470 -0.000 0.000 0.290 8 S C -1.576 173.031 174.600 0.011 0.000 1.276 8 S CA -0.351 57.855 58.200 0.009 0.000 1.075 8 S CB 0.748 63.954 63.200 0.010 0.000 0.849 8 S HN 0.433 nan 8.310 nan 0.000 0.494 9 P HA -0.078 nan 4.420 nan 0.000 0.218 9 P C 1.376 178.694 177.300 0.029 0.000 1.149 9 P CA 1.106 64.219 63.100 0.022 0.000 0.817 9 P CB 0.110 31.824 31.700 0.023 0.000 0.785 10 E N 0.685 120.901 120.200 0.027 0.000 2.017 10 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 10 E C 2.012 178.633 176.600 0.035 0.000 0.997 10 E CA 1.730 58.149 56.400 0.033 0.000 0.804 10 E CB -1.169 28.547 29.700 0.026 0.000 0.757 10 E HN 0.198 nan 8.360 nan 0.000 0.448 11 Q N 0.294 120.109 119.800 0.025 0.000 2.077 11 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 11 Q C 2.338 178.351 176.000 0.020 0.000 0.989 11 Q CA 1.809 57.624 55.803 0.021 0.000 0.853 11 Q CB -0.443 28.303 28.738 0.013 0.000 0.907 11 Q HN 0.455 nan 8.270 nan 0.000 0.418 12 A N 1.325 124.153 122.820 0.013 0.000 1.851 12 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 12 A C 2.110 179.698 177.584 0.008 0.000 1.195 12 A CA 1.839 53.874 52.037 -0.003 0.000 0.622 12 A CB -0.749 18.242 19.000 -0.014 0.000 0.831 12 A HN 0.448 nan 8.150 nan 0.000 0.444 13 M N -1.042 118.586 119.600 0.047 0.000 2.260 13 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 13 M C 2.154 178.551 176.300 0.161 0.000 1.066 13 M CA 1.996 57.371 55.300 0.125 0.000 1.082 13 M CB -0.099 32.595 32.600 0.156 0.000 1.388 13 M HN 0.505 nan 8.290 nan 0.000 0.419 14 R N -0.583 119.976 120.500 0.099 0.000 2.080 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.222 14 R C 2.043 178.387 176.300 0.073 0.000 1.107 14 R CA 1.419 57.575 56.100 0.094 0.000 0.980 14 R CB -0.077 30.260 30.300 0.062 0.000 0.879 14 R HN 0.254 nan 8.270 nan 0.000 0.439 15 E N 0.938 121.161 120.200 0.037 0.000 2.028 15 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 15 E C 1.952 178.549 176.600 -0.005 0.000 0.988 15 E CA 1.540 57.946 56.400 0.010 0.000 0.799 15 E CB -0.041 29.655 29.700 -0.007 0.000 0.755 15 E HN 0.212 nan 8.360 nan 0.000 0.447 16 R N -0.036 120.441 120.500 -0.038 0.000 2.112 16 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 16 R C 2.642 178.937 176.300 -0.009 0.000 1.137 16 R CA 1.680 57.712 56.100 -0.114 0.000 0.944 16 R CB -0.827 29.261 30.300 -0.352 0.000 0.857 16 R HN 0.147 nan 8.270 nan 0.000 0.435 17 S N 0.466 116.282 115.700 0.194 0.000 2.359 17 S HA -0.214 4.255 4.470 -0.000 0.000 0.222 17 S C 1.859 176.444 174.600 -0.025 0.000 1.038 17 S CA 1.469 59.833 58.200 0.274 0.000 1.051 17 S CB -0.165 63.274 63.200 0.398 0.000 0.944 17 S HN 0.264 nan 8.310 nan 0.000 0.433 18 E N 0.848 121.061 120.200 0.021 0.000 2.085 18 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 18 E C 2.127 178.690 176.600 -0.061 0.000 0.994 18 E CA 1.010 57.403 56.400 -0.011 0.000 0.801 18 E CB -0.648 29.059 29.700 0.011 0.000 0.743 18 E HN 0.589 nan 8.360 nan 0.000 0.453 19 L N 0.060 121.242 121.223 -0.068 0.000 2.187 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 19 L C 2.116 178.918 176.870 -0.114 0.000 1.100 19 L CA 1.481 56.276 54.840 -0.073 0.000 0.765 19 L CB -0.111 41.909 42.059 -0.065 0.000 0.904 19 L HN 0.060 nan 8.230 nan 0.000 0.437 20 A N -0.718 121.961 122.820 -0.237 0.000 1.924 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.211 20 A C 2.354 179.780 177.584 -0.264 0.000 1.198 20 A CA 0.702 52.542 52.037 -0.328 0.000 0.657 20 A CB -0.425 18.119 19.000 -0.759 0.000 0.852 20 A HN 0.373 nan 8.150 nan 0.000 0.454 21 R N 0.352 120.682 120.500 -0.284 0.000 2.083 21 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 21 R C 2.043 178.330 176.300 -0.022 0.000 1.137 21 R CA 1.988 58.051 56.100 -0.062 0.000 0.951 21 R CB -0.262 30.045 30.300 0.012 0.000 0.851 21 R HN 0.500 nan 8.270 nan 0.000 0.434 22 K N -0.864 119.514 120.400 -0.036 0.000 1.987 22 K HA -0.140 4.180 4.320 -0.000 0.000 0.216 22 K C 2.099 178.696 176.600 -0.004 0.000 1.051 22 K CA 1.670 57.949 56.287 -0.014 0.000 0.942 22 K CB -0.544 31.945 32.500 -0.018 0.000 0.722 22 K HN 0.389 nan 8.250 nan 0.000 0.444 23 G N 1.252 110.045 108.800 -0.012 0.000 2.442 23 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 23 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 23 G C 1.512 176.429 174.900 0.028 0.000 1.141 23 G CA 0.818 45.922 45.100 0.006 0.000 0.763 23 G HN 0.170 nan 8.290 nan 0.000 0.554 24 I N 1.194 121.783 120.570 0.031 0.000 2.202 24 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 24 I C 3.235 179.381 176.117 0.048 0.000 1.091 24 I CA 0.998 62.332 61.300 0.056 0.000 1.368 24 I CB -0.202 37.843 38.000 0.075 0.000 1.058 24 I HN 0.238 nan 8.210 nan 0.000 0.410 25 A N 0.430 123.272 122.820 0.038 0.000 2.067 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 25 A C 2.301 179.902 177.584 0.029 0.000 1.158 25 A CA 1.385 53.441 52.037 0.033 0.000 0.661 25 A CB -0.549 18.468 19.000 0.029 0.000 0.801 25 A HN 0.296 nan 8.150 nan 0.000 0.452 26 R N -0.385 120.132 120.500 0.028 0.000 2.189 26 R HA 0.172 4.512 4.340 -0.000 0.000 0.218 26 R C 0.942 177.262 176.300 0.035 0.000 1.074 26 R CA 0.887 57.003 56.100 0.026 0.000 0.991 26 R CB -0.310 30.003 30.300 0.022 0.000 0.883 26 R HN 0.480 nan 8.270 nan 0.000 0.457 27 A N 0.560 123.408 122.820 0.047 0.000 2.252 27 A HA 0.362 4.682 4.320 -0.000 0.000 0.305 27 A C -0.489 177.127 177.584 0.053 0.000 1.097 27 A CA -0.708 51.366 52.037 0.062 0.000 0.849 27 A CB 0.427 19.484 19.000 0.096 0.000 1.142 27 A HN 0.074 nan 8.150 nan 0.000 0.499 28 K N 0.451 120.887 120.400 0.061 0.000 2.344 28 K HA 0.212 4.532 4.320 -0.000 0.000 0.260 28 K C 0.078 176.698 176.600 0.035 0.000 0.988 28 K CA 0.306 56.620 56.287 0.046 0.000 0.909 28 K CB 0.143 32.676 32.500 0.056 0.000 0.968 28 K HN 0.571 nan 8.250 nan 0.000 0.505 29 S N -0.089 115.624 115.700 0.023 0.000 2.593 29 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 29 S C -0.575 174.031 174.600 0.009 0.000 1.112 29 S CA -0.877 57.330 58.200 0.012 0.000 1.043 29 S CB 1.579 64.784 63.200 0.008 0.000 1.054 29 S HN 0.288 nan 8.310 nan 0.000 0.516 30 V N 1.953 121.869 119.914 0.002 0.000 2.841 30 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 30 V C -0.661 175.450 176.094 0.029 0.000 1.090 30 V CA -0.871 61.437 62.300 0.014 0.000 0.930 30 V CB 1.710 33.523 31.823 -0.016 0.000 1.014 30 V HN 0.773 nan 8.190 nan 0.000 0.425 31 V N 0.233 120.179 119.914 0.053 0.000 2.876 31 V HA 1.070 5.190 4.120 -0.000 0.000 0.312 31 V C -0.346 175.797 176.094 0.082 0.000 1.085 31 V CA -0.757 61.574 62.300 0.050 0.000 0.945 31 V CB 1.773 33.593 31.823 -0.004 0.000 1.017 31 V HN 1.498 nan 8.190 nan 0.000 0.428 32 A N 4.841 127.696 122.820 0.059 0.000 2.374 32 A HA 0.976 5.296 4.320 -0.000 0.000 0.305 32 A C -1.116 176.455 177.584 -0.022 0.000 1.053 32 A CA -0.616 51.382 52.037 -0.065 0.000 0.726 32 A CB 1.459 20.418 19.000 -0.069 0.000 1.229 32 A HN 2.030 nan 8.150 nan 0.000 0.431 33 L N -0.239 120.958 121.223 -0.043 0.000 2.434 33 L HA 0.954 5.294 4.340 -0.000 0.000 0.260 33 L C 0.010 176.966 176.870 0.142 0.000 0.983 33 L CA -1.087 53.813 54.840 0.101 0.000 0.820 33 L CB 0.999 43.171 42.059 0.189 0.000 1.361 33 L HN 0.921 nan 8.230 nan 0.000 0.410 34 A N 1.642 124.590 122.820 0.213 0.000 2.388 34 A HA 0.672 4.992 4.320 -0.000 0.000 0.257 34 A C -0.720 177.073 177.584 0.347 0.000 1.095 34 A CA 0.160 52.326 52.037 0.216 0.000 0.791 34 A CB -0.120 18.990 19.000 0.183 0.000 1.029 34 A HN 1.168 nan 8.150 nan 0.000 0.489 35 Y N -1.619 118.726 120.300 0.075 0.000 2.715 35 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 35 Y C 1.011 176.922 175.900 0.019 0.000 1.197 35 Y CA -0.412 57.714 58.100 0.044 0.000 1.079 35 Y CB 0.762 39.235 38.460 0.021 0.000 1.298 35 Y HN 0.705 nan 8.280 nan 0.000 0.477 36 A N 0.926 123.709 122.820 -0.062 0.000 1.892 36 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 36 A C 1.903 179.220 177.584 -0.445 0.000 1.188 36 A CA 2.338 54.270 52.037 -0.176 0.000 0.631 36 A CB -1.739 17.261 19.000 -0.001 0.000 0.822 36 A HN 1.288 nan 8.150 nan 0.000 0.447 37 G N -2.573 105.660 108.800 -0.945 0.000 2.985 37 G HA2 0.439 4.399 3.960 -0.000 0.000 0.209 37 G HA3 0.439 4.399 3.960 -0.000 0.000 0.209 37 G C 0.789 175.241 174.900 -0.747 0.000 1.165 37 G CA 0.822 45.492 45.100 -0.717 0.000 0.776 37 G HN 1.510 nan 8.290 nan 0.000 0.541 38 G N -1.376 106.849 108.800 -0.960 0.000 2.061 38 G HA2 0.134 4.094 3.960 -0.000 0.000 0.059 38 G HA3 0.134 4.094 3.960 -0.000 0.000 0.059 38 G C -1.254 173.508 174.900 -0.230 0.000 1.013 38 G CA 0.045 44.904 45.100 -0.401 0.000 1.185 38 G HN 0.657 nan 8.290 nan 0.000 0.410 39 V N 0.878 120.811 119.914 0.033 0.000 2.789 39 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 39 V C -0.959 175.190 176.094 0.093 0.000 1.073 39 V CA -0.576 61.757 62.300 0.056 0.000 0.921 39 V CB 1.754 33.488 31.823 -0.148 0.000 1.009 39 V HN 1.018 nan 8.190 nan 0.000 0.426 40 L N 4.160 125.359 121.223 -0.040 0.000 2.341 40 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 40 L C -1.467 175.235 176.870 -0.280 0.000 1.005 40 L CA 0.075 54.834 54.840 -0.135 0.000 0.818 40 L CB 1.420 43.357 42.059 -0.203 0.000 1.259 40 L HN 0.458 nan 8.230 nan 0.000 0.418 41 F N 4.751 124.725 119.950 0.041 0.000 2.449 41 F HA 0.681 5.208 4.527 -0.000 0.000 0.342 41 F C -0.356 175.452 175.800 0.014 0.000 1.127 41 F CA -0.673 57.355 58.000 0.046 0.000 0.975 41 F CB 2.040 41.097 39.000 0.095 0.000 1.146 41 F HN 0.122 nan 8.300 nan 0.000 0.444 42 V N 3.077 123.102 119.914 0.185 0.000 2.569 42 V HA 0.855 4.975 4.120 -0.000 0.000 0.301 42 V C -0.595 175.550 176.094 0.085 0.000 1.044 42 V CA -0.809 61.550 62.300 0.098 0.000 0.874 42 V CB 1.509 33.352 31.823 0.033 0.000 1.002 42 V HN 0.884 nan 8.190 nan 0.000 0.424 43 A N 3.084 125.948 122.820 0.074 0.000 2.435 43 A HA 0.771 5.091 4.320 -0.000 0.000 0.304 43 A C -0.473 177.137 177.584 0.044 0.000 1.064 43 A CA -0.659 51.410 52.037 0.053 0.000 0.727 43 A CB 1.532 20.564 19.000 0.052 0.000 1.284 43 A HN 0.819 nan 8.150 nan 0.000 0.415 44 E N 1.254 121.475 120.200 0.035 0.000 2.070 44 E HA 0.235 4.584 4.350 -0.000 0.000 0.282 44 E C -0.963 175.663 176.600 0.043 0.000 1.104 44 E CA -0.069 56.350 56.400 0.032 0.000 0.876 44 E CB 0.178 29.893 29.700 0.025 0.000 1.055 44 E HN 0.500 nan 8.360 nan 0.000 0.401 45 N N 6.065 124.791 118.700 0.043 0.000 2.571 45 N HA 0.191 4.931 4.740 -0.000 0.000 0.286 45 N C -2.220 173.311 175.510 0.035 0.000 1.138 45 N CA -1.622 51.458 53.050 0.051 0.000 0.859 45 N CB 1.649 40.181 38.487 0.074 0.000 1.414 45 N HN 0.195 nan 8.380 nan 0.000 0.529 46 P HA -0.069 nan 4.420 nan 0.000 0.216 46 P C 0.521 177.824 177.300 0.005 0.000 1.153 46 P CA 0.504 63.611 63.100 0.011 0.000 0.844 46 P CB 0.174 31.877 31.700 0.005 0.000 0.787 47 S N 0.132 115.830 115.700 -0.003 0.000 2.566 47 S HA -0.020 4.449 4.470 -0.000 0.000 0.280 47 S C 1.507 176.107 174.600 0.000 0.000 1.343 47 S CA -0.169 58.020 58.200 -0.019 0.000 1.036 47 S CB 0.382 63.549 63.200 -0.055 0.000 0.866 47 S HN 0.210 nan 8.310 nan 0.000 0.526 48 R N 1.658 122.154 120.500 -0.006 0.000 2.254 48 R HA 0.282 4.622 4.340 -0.000 0.000 0.193 48 R C 1.769 178.078 176.300 0.015 0.000 0.929 48 R CA 0.461 56.567 56.100 0.010 0.000 1.038 48 R CB -0.351 29.953 30.300 0.006 0.000 1.009 48 R HN 0.454 nan 8.270 nan 0.000 0.512 49 S N 1.171 116.867 115.700 -0.008 0.000 2.460 49 S HA 0.276 4.746 4.470 -0.000 0.000 0.226 49 S C 0.602 175.201 174.600 -0.003 0.000 1.057 49 S CA -0.137 58.060 58.200 -0.005 0.000 0.948 49 S CB 0.174 63.357 63.200 -0.028 0.000 0.822 49 S HN 0.087 nan 8.310 nan 0.000 0.512 50 L N 2.969 124.144 121.223 -0.080 0.000 2.313 50 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 50 L C -0.097 176.837 176.870 0.107 0.000 1.092 50 L CA -0.141 54.609 54.840 -0.150 0.000 0.831 50 L CB 0.318 42.018 42.059 -0.599 0.000 1.159 50 L HN 0.188 nan 8.230 nan 0.000 0.442 51 Q N 2.929 122.931 119.800 0.338 0.000 2.266 51 Q HA 0.363 4.703 4.340 -0.000 0.000 0.261 51 Q C -0.205 176.095 176.000 0.500 0.000 0.985 51 Q CA -0.772 55.236 55.803 0.343 0.000 0.873 51 Q CB 2.490 31.379 28.738 0.252 0.000 1.306 51 Q HN 0.497 nan 8.270 nan 0.000 0.447 52 K N 0.780 121.375 120.400 0.324 0.000 2.373 52 K HA 0.343 4.663 4.320 -0.000 0.000 0.200 52 K C 0.028 176.647 176.600 0.031 0.000 1.054 52 K CA 0.277 56.664 56.287 0.167 0.000 1.065 52 K CB 0.876 33.391 32.500 0.026 0.000 0.886 52 K HN 0.452 nan 8.250 nan 0.000 0.546 53 I N 0.597 121.234 120.570 0.111 0.000 2.545 53 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 53 I C -0.673 175.518 176.117 0.124 0.000 1.040 53 I CA -0.787 60.537 61.300 0.039 0.000 1.068 53 I CB 2.155 40.188 38.000 0.055 0.000 1.251 53 I HN -0.127 nan 8.210 nan 0.000 0.424 54 S N 4.147 119.822 115.700 -0.042 0.000 2.570 54 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 54 S C -1.219 172.826 174.600 -0.925 0.000 1.149 54 S CA -0.710 57.238 58.200 -0.420 0.000 0.837 54 S CB 1.880 64.961 63.200 -0.199 0.000 1.124 54 S HN 0.697 nan 8.310 nan 0.000 0.465 55 E N 2.430 121.795 120.200 -1.392 0.000 2.354 55 E HA 0.340 4.690 4.350 -0.000 0.000 0.269 55 E C 0.044 176.457 176.600 -0.311 0.000 1.036 55 E CA -0.337 55.515 56.400 -0.914 0.000 0.876 55 E CB 0.593 29.892 29.700 -0.667 0.000 1.009 55 E HN 0.666 nan 8.360 nan 0.000 0.416 56 L N 3.287 124.470 121.223 -0.066 0.000 2.519 56 L HA 0.252 4.592 4.340 -0.000 0.000 0.194 56 L C 0.103 177.100 176.870 0.211 0.000 1.072 56 L CA 0.023 54.903 54.840 0.066 0.000 0.845 56 L CB 0.353 42.511 42.059 0.166 0.000 1.138 56 L HN 0.603 nan 8.230 nan 0.000 0.487 57 Y N -0.662 119.668 120.300 0.050 0.000 2.896 57 Y HA 0.163 4.713 4.550 -0.000 0.000 0.317 57 Y C 0.576 176.531 175.900 0.092 0.000 1.444 57 Y CA -1.086 57.057 58.100 0.071 0.000 1.084 57 Y CB 0.698 39.214 38.460 0.094 0.000 1.382 57 Y HN -0.072 nan 8.280 nan 0.000 0.471 58 D N 0.285 120.562 120.400 -0.205 0.000 2.154 58 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 58 D C 0.986 177.332 176.300 0.077 0.000 1.003 58 D CA 1.852 55.815 54.000 -0.062 0.000 0.849 58 D CB 0.136 40.919 40.800 -0.028 0.000 0.942 58 D HN 0.312 nan 8.370 nan 0.000 0.446 59 R N -0.183 120.383 120.500 0.110 0.000 2.577 59 R HA 0.278 4.618 4.340 -0.000 0.000 0.344 59 R C -0.406 175.992 176.300 0.164 0.000 1.037 59 R CA -0.160 55.984 56.100 0.075 0.000 1.102 59 R CB 0.735 30.960 30.300 -0.126 0.000 1.313 59 R HN 0.034 nan 8.270 nan 0.000 0.561 60 V N 0.139 120.191 119.914 0.229 0.000 2.495 60 V HA 0.723 4.843 4.120 -0.000 0.000 0.298 60 V C 0.458 176.726 176.094 0.290 0.000 1.031 60 V CA -0.984 61.475 62.300 0.267 0.000 0.871 60 V CB 1.937 33.919 31.823 0.264 0.000 0.988 60 V HN 0.287 nan 8.190 nan 0.000 0.432 61 G N 2.469 111.492 108.800 0.372 0.000 2.511 61 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 61 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 61 G C -1.728 173.342 174.900 0.284 0.000 1.210 61 G CA -0.570 44.745 45.100 0.358 0.000 0.969 61 G HN 0.579 nan 8.290 nan 0.000 0.484 62 F N 0.641 120.482 119.950 -0.181 0.000 2.565 62 F HA 0.753 5.280 4.527 -0.000 0.000 0.313 62 F C -0.348 175.194 175.800 -0.430 0.000 1.091 62 F CA -0.750 57.133 58.000 -0.196 0.000 0.915 62 F CB 2.190 41.118 39.000 -0.119 0.000 1.208 62 F HN 0.774 nan 8.300 nan 0.000 0.453 63 A N 3.922 126.217 122.820 -0.874 0.000 2.520 63 A HA 0.961 5.281 4.320 -0.000 0.000 0.298 63 A C -1.774 175.234 177.584 -0.960 0.000 1.051 63 A CA -0.111 51.495 52.037 -0.717 0.000 0.690 63 A CB 1.333 20.139 19.000 -0.323 0.000 1.281 63 A HN 1.621 nan 8.150 nan 0.000 0.402 64 A N 0.297 122.600 122.820 -0.861 0.000 2.566 64 A HA 1.030 5.350 4.320 -0.000 0.000 0.292 64 A C -0.479 176.649 177.584 -0.760 0.000 1.112 64 A CA -0.085 51.413 52.037 -0.899 0.000 0.707 64 A CB 1.426 19.733 19.000 -1.155 0.000 1.302 64 A HN 2.607 nan 8.150 nan 0.000 0.409 65 A N -0.496 122.042 122.820 -0.469 0.000 2.475 65 A HA 1.011 5.331 4.320 -0.000 0.000 0.301 65 A C 0.233 177.843 177.584 0.043 0.000 1.059 65 A CA 0.263 52.190 52.037 -0.184 0.000 0.710 65 A CB 1.213 20.165 19.000 -0.080 0.000 1.288 65 A HN 2.876 nan 8.150 nan 0.000 0.408 66 G N 0.523 109.464 108.800 0.235 0.000 2.265 66 G HA2 0.133 4.093 3.960 -0.000 0.000 0.246 66 G HA3 0.133 4.093 3.960 -0.000 0.000 0.246 66 G C -0.586 174.522 174.900 0.348 0.000 1.299 66 G CA -0.355 44.907 45.100 0.270 0.000 1.117 66 G HN 0.849 nan 8.290 nan 0.000 0.485 67 K N 0.436 120.944 120.400 0.180 0.000 2.378 67 K HA 0.368 4.688 4.320 -0.000 0.000 0.288 67 K C 1.263 177.714 176.600 -0.248 0.000 1.057 67 K CA -0.206 56.089 56.287 0.013 0.000 0.971 67 K CB 0.191 32.645 32.500 -0.077 0.000 0.975 67 K HN 0.435 nan 8.250 nan 0.000 0.475 68 F N 5.331 124.964 119.950 -0.528 0.000 2.043 68 F HA -0.340 4.187 4.527 -0.000 0.000 0.297 68 F C 1.766 177.038 175.800 -0.880 0.000 1.121 68 F CA 2.647 59.959 58.000 -1.145 0.000 1.199 68 F CB -0.386 38.292 39.000 -0.536 0.000 0.968 68 F HN 0.841 nan 8.300 nan 0.000 0.478 69 N N -0.530 117.963 118.700 -0.346 0.000 2.192 69 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 69 N C 1.458 176.698 175.510 -0.450 0.000 1.013 69 N CA 1.829 54.676 53.050 -0.338 0.000 0.863 69 N CB -0.656 37.757 38.487 -0.122 0.000 0.990 69 N HN 0.553 nan 8.380 nan 0.000 0.430 70 E N -0.019 119.878 120.200 -0.505 0.000 2.051 70 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 70 E C 1.614 178.102 176.600 -0.186 0.000 0.979 70 E CA 1.218 57.270 56.400 -0.580 0.000 0.803 70 E CB -0.255 28.878 29.700 -0.945 0.000 0.761 70 E HN 0.700 nan 8.360 nan 0.000 0.451 71 F N 1.038 120.909 119.950 -0.132 0.000 2.558 71 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 71 F C 1.564 177.326 175.800 -0.063 0.000 1.119 71 F CA 0.710 58.718 58.000 0.013 0.000 1.451 71 F CB -0.434 38.600 39.000 0.057 0.000 1.091 71 F HN -0.147 nan 8.300 nan 0.000 0.563 72 D N 0.518 120.682 120.400 -0.394 0.000 2.149 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 72 D C 2.049 178.239 176.300 -0.184 0.000 0.972 72 D CA 1.148 54.906 54.000 -0.403 0.000 0.835 72 D CB -0.365 39.853 40.800 -0.970 0.000 0.966 72 D HN 0.192 nan 8.370 nan 0.000 0.476 73 N N -0.192 118.429 118.700 -0.130 0.000 2.069 73 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 73 N C 1.629 177.196 175.510 0.094 0.000 1.031 73 N CA 0.822 53.879 53.050 0.011 0.000 0.852 73 N CB -0.150 38.403 38.487 0.110 0.000 1.018 73 N HN 0.188 nan 8.380 nan 0.000 0.423 74 L N 1.683 123.023 121.223 0.195 0.000 2.093 74 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 74 L C 2.522 179.494 176.870 0.169 0.000 1.085 74 L CA 1.124 56.139 54.840 0.292 0.000 0.755 74 L CB -1.060 41.212 42.059 0.355 0.000 0.904 74 L HN 0.186 nan 8.230 nan 0.000 0.435 75 R N -0.378 120.030 120.500 -0.153 0.000 2.073 75 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 75 R C 2.422 178.561 176.300 -0.268 0.000 1.134 75 R CA 1.366 57.076 56.100 -0.649 0.000 0.952 75 R CB -0.035 29.809 30.300 -0.760 0.000 0.850 75 R HN 0.268 nan 8.270 nan 0.000 0.433 76 R N -0.666 119.752 120.500 -0.137 0.000 2.073 76 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 76 R C 2.420 178.711 176.300 -0.016 0.000 1.134 76 R CA 1.434 57.493 56.100 -0.068 0.000 0.952 76 R CB -0.670 29.603 30.300 -0.044 0.000 0.850 76 R HN 0.401 nan 8.270 nan 0.000 0.433 77 G N 0.187 109.002 108.800 0.025 0.000 2.442 77 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 77 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 77 G C 1.476 176.391 174.900 0.026 0.000 1.141 77 G CA 0.976 46.102 45.100 0.043 0.000 0.763 77 G HN 0.476 nan 8.290 nan 0.000 0.554 78 G N 0.926 109.741 108.800 0.026 0.000 2.404 78 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 78 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 78 G C 1.774 176.705 174.900 0.052 0.000 1.174 78 G CA 0.725 45.805 45.100 -0.033 0.000 0.780 78 G HN 0.432 nan 8.290 nan 0.000 0.537 79 I N 0.385 120.967 120.570 0.021 0.000 2.208 79 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 79 I C 2.847 179.002 176.117 0.063 0.000 1.097 79 I CA 1.541 62.867 61.300 0.044 0.000 1.363 79 I CB -0.173 37.820 38.000 -0.011 0.000 1.051 79 I HN 0.206 nan 8.210 nan 0.000 0.413 80 Q N 1.024 120.852 119.800 0.045 0.000 2.061 80 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 80 Q C 2.093 178.119 176.000 0.043 0.000 0.984 80 Q CA 2.127 57.953 55.803 0.038 0.000 0.846 80 Q CB -0.620 28.140 28.738 0.036 0.000 0.902 80 Q HN 0.498 nan 8.270 nan 0.000 0.421 81 F N 0.141 120.048 119.950 -0.071 0.000 2.102 81 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 81 F C 1.944 177.682 175.800 -0.104 0.000 1.105 81 F CA 1.785 59.729 58.000 -0.093 0.000 1.239 81 F CB -0.679 38.228 39.000 -0.153 0.000 0.991 81 F HN 0.166 nan 8.300 nan 0.000 0.474 82 A N 0.011 122.843 122.820 0.021 0.000 1.877 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 82 A C 1.971 179.381 177.584 -0.289 0.000 1.186 82 A CA 1.988 53.897 52.037 -0.212 0.000 0.620 82 A CB -1.057 17.890 19.000 -0.088 0.000 0.822 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 D N -0.716 119.684 120.400 0.002 0.000 2.144 83 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 83 D C 1.986 178.308 176.300 0.037 0.000 0.984 83 D CA 1.757 55.839 54.000 0.137 0.000 0.834 83 D CB -0.563 40.313 40.800 0.126 0.000 0.955 83 D HN 0.387 nan 8.370 nan 0.000 0.465 84 T N 0.860 115.371 114.554 -0.071 0.000 2.777 84 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 84 T C 1.948 176.587 174.700 -0.101 0.000 1.040 84 T CA 0.663 62.719 62.100 -0.073 0.000 1.141 84 T CB 0.208 69.000 68.868 -0.127 0.000 0.868 84 T HN -0.001 nan 8.240 nan 0.000 0.444 85 R N 0.770 121.103 120.500 -0.279 0.000 2.073 85 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 85 R C 2.802 179.093 176.300 -0.016 0.000 1.134 85 R CA 1.506 57.484 56.100 -0.204 0.000 0.952 85 R CB -1.286 28.740 30.300 -0.457 0.000 0.850 85 R HN 0.487 nan 8.270 nan 0.000 0.433 86 G N -0.695 108.058 108.800 -0.079 0.000 2.432 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 86 G C 1.405 176.389 174.900 0.139 0.000 1.135 86 G CA 0.477 45.623 45.100 0.077 0.000 0.767 86 G HN 0.356 nan 8.290 nan 0.000 0.550 87 Y N 1.702 122.007 120.300 0.008 0.000 2.286 87 Y HA 0.247 4.796 4.550 -0.000 0.000 0.293 87 Y C 2.795 178.639 175.900 -0.094 0.000 1.124 87 Y CA 0.894 58.983 58.100 -0.019 0.000 1.178 87 Y CB -0.216 38.227 38.460 -0.028 0.000 1.010 87 Y HN 0.212 nan 8.280 nan 0.000 0.536 88 A N -1.327 121.375 122.820 -0.197 0.000 2.014 88 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 88 A C 0.900 178.028 177.584 -0.760 0.000 1.163 88 A CA 1.398 53.146 52.037 -0.481 0.000 0.652 88 A CB -0.571 18.157 19.000 -0.453 0.000 0.808 88 A HN 0.556 nan 8.150 nan 0.000 0.449 89 Y N -1.795 118.424 120.300 -0.135 0.000 2.641 89 Y HA 0.500 5.050 4.550 -0.000 0.000 0.108 89 Y C 0.214 176.061 175.900 -0.088 0.000 0.887 89 Y CA -0.170 57.867 58.100 -0.104 0.000 1.812 89 Y CB 0.135 38.544 38.460 -0.084 0.000 1.148 89 Y HN 0.227 nan 8.280 nan 0.000 0.271 90 D N -1.713 118.782 120.400 0.158 0.000 2.583 90 D HA 0.344 4.984 4.640 -0.000 0.000 0.248 90 D C 0.295 176.678 176.300 0.138 0.000 1.209 90 D CA -0.512 53.544 54.000 0.094 0.000 0.848 90 D CB 1.434 42.273 40.800 0.065 0.000 1.431 90 D HN 0.143 nan 8.370 nan 0.000 0.436 91 R N 0.518 121.128 120.500 0.182 0.000 2.096 91 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 91 R C 1.652 178.137 176.300 0.308 0.000 1.139 91 R CA 1.095 57.397 56.100 0.336 0.000 0.952 91 R CB -0.175 30.294 30.300 0.282 0.000 0.854 91 R HN 0.349 nan 8.270 nan 0.000 0.436 92 R N 0.618 121.219 120.500 0.167 0.000 2.377 92 R HA -0.070 4.270 4.340 -0.000 0.000 0.207 92 R C 0.802 177.156 176.300 0.090 0.000 1.075 92 R CA 0.678 56.834 56.100 0.094 0.000 1.035 92 R CB 0.042 30.300 30.300 -0.069 0.000 0.857 92 R HN 0.307 nan 8.270 nan 0.000 0.475 93 D N -0.294 120.152 120.400 0.078 0.000 2.350 93 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 93 D C -0.029 176.264 176.300 -0.012 0.000 1.031 93 D CA 0.403 54.411 54.000 0.014 0.000 0.861 93 D CB 0.588 41.377 40.800 -0.018 0.000 0.926 93 D HN -0.057 nan 8.370 nan 0.000 0.520 94 V N 1.700 121.616 119.914 0.004 0.000 2.498 94 V HA 0.264 4.384 4.120 -0.000 0.000 0.279 94 V C 0.672 176.799 176.094 0.054 0.000 1.048 94 V CA -0.046 62.203 62.300 -0.085 0.000 0.967 94 V CB 1.432 32.974 31.823 -0.469 0.000 0.988 94 V HN 0.148 nan 8.190 nan 0.000 0.473 95 T N 1.078 115.659 114.554 0.046 0.000 2.896 95 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 95 T C 1.122 175.856 174.700 0.057 0.000 1.108 95 T CA 0.009 62.157 62.100 0.081 0.000 1.004 95 T CB 1.808 70.713 68.868 0.063 0.000 1.159 95 T HN 0.656 nan 8.240 nan 0.000 0.499 96 G N 0.646 109.500 108.800 0.091 0.000 2.440 96 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 96 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 96 G C 1.406 176.208 174.900 -0.164 0.000 1.154 96 G CA 0.893 46.040 45.100 0.078 0.000 0.767 96 G HN 0.890 nan 8.290 nan 0.000 0.552 97 R N 0.205 120.581 120.500 -0.207 0.000 2.091 97 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 97 R C 2.660 178.773 176.300 -0.311 0.000 1.136 97 R CA 1.870 57.704 56.100 -0.443 0.000 0.959 97 R CB -0.332 29.878 30.300 -0.149 0.000 0.856 97 R HN 0.479 nan 8.270 nan 0.000 0.437 98 Q N -0.075 119.631 119.800 -0.156 0.000 2.084 98 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 98 Q C 2.182 178.039 176.000 -0.239 0.000 0.978 98 Q CA 1.051 56.780 55.803 -0.124 0.000 0.844 98 Q CB 0.001 28.753 28.738 0.023 0.000 0.898 98 Q HN 0.295 nan 8.270 nan 0.000 0.426 99 L N 0.284 121.393 121.223 -0.189 0.000 2.046 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 99 L C 2.399 179.120 176.870 -0.250 0.000 1.077 99 L CA 1.780 56.458 54.840 -0.270 0.000 0.747 99 L CB -1.575 40.463 42.059 -0.036 0.000 0.896 99 L HN 0.206 nan 8.230 nan 0.000 0.432 100 A N -0.039 122.672 122.820 -0.183 0.000 1.883 100 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 100 A C 2.163 179.660 177.584 -0.146 0.000 1.186 100 A CA 1.913 53.877 52.037 -0.122 0.000 0.624 100 A CB -0.749 17.995 19.000 -0.427 0.000 0.822 100 A HN 0.486 nan 8.150 nan 0.000 0.444 101 N N 0.323 118.879 118.700 -0.240 0.000 2.149 101 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 101 N C 1.671 177.046 175.510 -0.225 0.000 1.019 101 N CA 1.858 54.789 53.050 -0.198 0.000 0.857 101 N CB -0.270 38.102 38.487 -0.191 0.000 0.997 101 N HN 0.238 nan 8.380 nan 0.000 0.426 102 V N 0.346 120.032 119.914 -0.380 0.000 2.379 102 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 102 V C 1.812 177.698 176.094 -0.346 0.000 1.044 102 V CA 1.224 63.218 62.300 -0.511 0.000 1.036 102 V CB -0.789 30.414 31.823 -1.034 0.000 0.664 102 V HN 0.229 nan 8.190 nan 0.000 0.453 103 Y N 0.775 120.963 120.300 -0.186 0.000 2.242 103 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 103 Y C 2.517 178.368 175.900 -0.082 0.000 1.137 103 Y CA 0.903 58.948 58.100 -0.093 0.000 1.181 103 Y CB -1.064 37.380 38.460 -0.026 0.000 0.989 103 Y HN 0.184 nan 8.280 nan 0.000 0.527 104 A N -0.183 122.666 122.820 0.048 0.000 1.858 104 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 104 A C 2.188 179.755 177.584 -0.029 0.000 1.190 104 A CA 1.869 53.901 52.037 -0.007 0.000 0.617 104 A CB -0.768 18.208 19.000 -0.040 0.000 0.827 104 A HN 0.488 nan 8.150 nan 0.000 0.443 105 Q N -1.083 118.682 119.800 -0.058 0.000 2.124 105 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 105 Q C 2.176 178.151 176.000 -0.041 0.000 0.977 105 Q CA 1.970 57.739 55.803 -0.057 0.000 0.850 105 Q CB -0.280 28.407 28.738 -0.085 0.000 0.901 105 Q HN 0.725 nan 8.270 nan 0.000 0.429 106 T N 1.075 115.605 114.554 -0.041 0.000 2.812 106 T HA -0.050 4.300 4.350 -0.000 0.000 0.264 106 T C 1.888 176.573 174.700 -0.025 0.000 1.042 106 T CA 0.668 62.749 62.100 -0.031 0.000 1.140 106 T CB -0.100 68.760 68.868 -0.012 0.000 0.870 106 T HN 0.165 nan 8.240 nan 0.000 0.445 107 L N 0.707 121.939 121.223 0.014 0.000 2.093 107 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 107 L C 2.974 179.883 176.870 0.065 0.000 1.085 107 L CA 1.148 56.005 54.840 0.028 0.000 0.755 107 L CB -0.816 41.280 42.059 0.061 0.000 0.904 107 L HN 0.357 nan 8.230 nan 0.000 0.435 108 G N -0.880 107.938 108.800 0.030 0.000 2.422 108 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.218 108 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.218 108 G C 1.571 176.530 174.900 0.098 0.000 1.146 108 G CA 1.280 46.411 45.100 0.052 0.000 0.769 108 G HN 0.279 nan 8.290 nan 0.000 0.547 109 T N 1.123 115.702 114.554 0.041 0.000 2.857 109 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 109 T C 2.379 177.092 174.700 0.022 0.000 1.048 109 T CA 0.696 62.811 62.100 0.025 0.000 1.139 109 T CB -0.067 68.796 68.868 -0.008 0.000 0.874 109 T HN 0.242 nan 8.240 nan 0.000 0.455 110 I N 0.253 120.820 120.570 -0.005 0.000 2.163 110 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 110 I C 2.117 178.267 176.117 0.055 0.000 1.081 110 I CA 1.248 62.519 61.300 -0.049 0.000 1.353 110 I CB -0.380 37.476 38.000 -0.240 0.000 1.054 110 I HN 0.133 nan 8.210 nan 0.000 0.407 111 F N 1.562 121.519 119.950 0.012 0.000 2.154 111 F HA -0.283 4.244 4.527 -0.000 0.000 0.301 111 F C 2.396 178.230 175.800 0.058 0.000 1.087 111 F CA 2.031 60.079 58.000 0.079 0.000 1.274 111 F CB -0.283 38.787 39.000 0.117 0.000 1.009 111 F HN -0.026 nan 8.300 nan 0.000 0.485 112 T N -0.968 113.665 114.554 0.131 0.000 3.010 112 T HA -0.015 4.335 4.350 -0.000 0.000 0.252 112 T C 1.519 176.213 174.700 -0.010 0.000 1.047 112 T CA 1.010 63.143 62.100 0.055 0.000 1.140 112 T CB 0.034 68.970 68.868 0.114 0.000 0.885 112 T HN 0.148 nan 8.240 nan 0.000 0.464 113 E N 1.058 121.257 120.200 -0.002 0.000 2.431 113 E HA 0.196 4.546 4.350 -0.000 0.000 0.200 113 E C 0.678 177.266 176.600 -0.020 0.000 0.995 113 E CA 0.183 56.576 56.400 -0.011 0.000 0.915 113 E CB 0.272 29.971 29.700 -0.002 0.000 0.930 113 E HN 0.561 nan 8.360 nan 0.000 0.496 114 Q N -0.070 119.714 119.800 -0.026 0.000 2.221 114 Q HA 0.485 4.825 4.340 -0.000 0.000 0.242 114 Q C 0.992 176.977 176.000 -0.025 0.000 0.940 114 Q CA -0.043 55.753 55.803 -0.012 0.000 0.896 114 Q CB 1.618 30.364 28.738 0.013 0.000 1.226 114 Q HN -0.000 nan 8.270 nan 0.000 0.463 115 A N 2.561 125.377 122.820 -0.006 0.000 1.859 115 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 115 A C 0.843 178.412 177.584 -0.026 0.000 1.198 115 A CA 1.630 53.658 52.037 -0.014 0.000 0.629 115 A CB -0.012 18.989 19.000 0.001 0.000 0.830 115 A HN 0.580 nan 8.150 nan 0.000 0.446 116 K N 0.108 120.512 120.400 0.007 0.000 2.270 116 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 116 K C -2.940 173.695 176.600 0.057 0.000 0.936 116 K CA -2.524 53.768 56.287 0.008 0.000 0.809 116 K CB 1.846 34.362 32.500 0.026 0.000 1.131 116 K HN 0.116 nan 8.250 nan 0.000 0.427 117 P HA 0.049 nan 4.420 nan 0.000 0.276 117 P C -0.985 176.495 177.300 0.301 0.000 1.252 117 P CA -0.327 62.851 63.100 0.131 0.000 0.802 117 P CB 0.460 32.193 31.700 0.055 0.000 1.035 118 Y N 0.317 120.707 120.300 0.150 0.000 2.335 118 Y HA 0.096 4.646 4.550 -0.000 0.000 0.331 118 Y C 1.188 177.168 175.900 0.134 0.000 1.094 118 Y CA -0.173 58.005 58.100 0.128 0.000 1.253 118 Y CB 0.141 38.690 38.460 0.149 0.000 1.203 118 Y HN 0.348 nan 8.280 nan 0.000 0.508 119 E N 3.581 123.867 120.200 0.144 0.000 1.979 119 E HA 0.359 4.709 4.350 -0.000 0.000 0.285 119 E C -0.779 175.909 176.600 0.147 0.000 1.188 119 E CA -0.328 56.130 56.400 0.097 0.000 1.214 119 E CB 0.072 29.789 29.700 0.029 0.000 1.210 119 E HN 0.394 nan 8.360 nan 0.000 0.477 120 V N -1.350 118.696 119.914 0.219 0.000 3.188 120 V HA 0.590 4.710 4.120 -0.000 0.000 0.305 120 V C -1.048 175.143 176.094 0.161 0.000 1.232 120 V CA -1.044 61.382 62.300 0.210 0.000 1.043 120 V CB 2.466 34.456 31.823 0.277 0.000 1.068 120 V HN 0.316 nan 8.190 nan 0.000 0.439 121 E N 1.392 121.624 120.200 0.054 0.000 2.278 121 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 121 E C -1.818 174.695 176.600 -0.145 0.000 0.890 121 E CA -0.708 55.688 56.400 -0.006 0.000 0.770 121 E CB 2.099 31.804 29.700 0.008 0.000 1.212 121 E HN 0.837 nan 8.360 nan 0.000 0.415 122 L N 2.638 123.753 121.223 -0.181 0.000 2.333 122 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 122 L C -0.658 176.061 176.870 -0.252 0.000 1.010 122 L CA -1.213 53.412 54.840 -0.358 0.000 0.818 122 L CB 1.965 43.752 42.059 -0.453 0.000 1.306 122 L HN 0.568 nan 8.230 nan 0.000 0.430 123 C N 2.549 121.657 119.300 -0.319 0.000 2.396 123 C HA 0.775 5.235 4.460 -0.000 0.000 0.321 123 C C -0.474 174.506 174.990 -0.017 0.000 1.233 123 C CA -0.338 58.627 59.018 -0.088 0.000 1.440 123 C CB 1.069 28.818 27.740 0.015 0.000 2.110 123 C HN 0.569 nan 8.230 nan 0.000 0.473 124 V N 5.706 125.715 119.914 0.159 0.000 2.417 124 V HA 0.848 4.968 4.120 -0.000 0.000 0.291 124 V C 0.473 176.788 176.094 0.369 0.000 1.024 124 V CA 0.000 62.467 62.300 0.278 0.000 0.861 124 V CB 1.421 33.416 31.823 0.287 0.000 0.985 124 V HN 1.169 nan 8.190 nan 0.000 0.436 125 A N 4.131 127.195 122.820 0.407 0.000 2.413 125 A HA 0.922 5.242 4.320 -0.000 0.000 0.307 125 A C -0.756 177.015 177.584 0.312 0.000 1.087 125 A CA -0.625 51.620 52.037 0.347 0.000 0.750 125 A CB 1.848 21.044 19.000 0.326 0.000 1.296 125 A HN 0.841 nan 8.150 nan 0.000 0.423 126 E N 0.595 120.930 120.200 0.226 0.000 2.308 126 E HA 0.592 4.942 4.350 -0.000 0.000 0.275 126 E C -1.193 175.467 176.600 0.100 0.000 0.890 126 E CA -0.721 55.784 56.400 0.176 0.000 0.754 126 E CB 2.114 31.924 29.700 0.183 0.000 1.207 126 E HN 0.906 nan 8.360 nan 0.000 0.426 127 V N 0.462 120.414 119.914 0.063 0.000 3.103 127 V HA 0.933 5.052 4.120 -0.000 0.000 0.318 127 V C 0.295 176.372 176.094 -0.029 0.000 1.114 127 V CA -0.524 61.785 62.300 0.015 0.000 1.020 127 V CB 1.156 32.987 31.823 0.015 0.000 1.085 127 V HN 0.858 nan 8.190 nan 0.000 0.446 128 A N 0.600 123.406 122.820 -0.023 0.000 2.448 128 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 128 A C 0.366 177.925 177.584 -0.042 0.000 1.080 128 A CA -0.184 51.845 52.037 -0.014 0.000 0.779 128 A CB -0.427 18.580 19.000 0.011 0.000 1.026 128 A HN 0.992 nan 8.150 nan 0.000 0.499 129 H N -0.616 118.500 119.070 0.077 0.000 2.615 129 H HA 0.084 4.640 4.556 -0.000 0.000 0.363 129 H C -0.295 175.101 175.328 0.114 0.000 1.148 129 H CA 0.460 56.573 56.048 0.109 0.000 1.401 129 H CB 0.367 30.189 29.762 0.100 0.000 1.461 129 H HN 0.660 nan 8.280 nan 0.000 0.588 130 Y N 0.652 121.043 120.300 0.151 0.000 2.987 130 Y HA -0.077 4.473 4.550 -0.000 0.000 0.339 130 Y C 1.495 177.441 175.900 0.078 0.000 1.272 130 Y CA 1.363 59.516 58.100 0.089 0.000 1.562 130 Y CB 0.017 38.525 38.460 0.080 0.000 1.253 130 Y HN 0.961 nan 8.280 nan 0.000 0.604 131 G N 3.684 112.017 108.800 -0.777 0.000 2.200 131 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 131 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 131 G C 0.155 174.935 174.900 -0.199 0.000 0.993 131 G CA 0.586 45.355 45.100 -0.553 0.000 0.701 131 G HN 0.804 nan 8.290 nan 0.000 0.524 132 E N -0.133 120.009 120.200 -0.098 0.000 2.243 132 E HA 0.708 5.058 4.350 -0.000 0.000 0.260 132 E C 0.084 176.667 176.600 -0.029 0.000 0.985 132 E CA -0.147 56.242 56.400 -0.019 0.000 0.858 132 E CB 1.142 30.884 29.700 0.069 0.000 1.210 132 E HN 0.322 nan 8.360 nan 0.000 0.411 133 T N 0.388 114.935 114.554 -0.012 0.000 2.840 133 T HA 0.589 4.938 4.350 -0.000 0.000 0.287 133 T C -0.710 173.989 174.700 -0.002 0.000 0.991 133 T CA -0.917 61.172 62.100 -0.018 0.000 0.964 133 T CB 1.232 70.085 68.868 -0.024 0.000 0.954 133 T HN 0.448 nan 8.240 nan 0.000 0.438 134 K N 1.975 122.372 120.400 -0.005 0.000 2.589 134 K HA 0.333 4.653 4.320 -0.000 0.000 0.265 134 K C -1.045 175.549 176.600 -0.009 0.000 0.935 134 K CA -0.766 55.523 56.287 0.003 0.000 0.850 134 K CB 2.375 34.890 32.500 0.025 0.000 1.372 134 K HN 0.756 nan 8.250 nan 0.000 0.420 135 R N 3.886 124.378 120.500 -0.013 0.000 2.491 135 R HA 0.216 4.556 4.340 -0.000 0.000 0.283 135 R C -2.193 174.090 176.300 -0.027 0.000 1.072 135 R CA -0.909 55.177 56.100 -0.023 0.000 1.048 135 R CB 0.363 30.645 30.300 -0.031 0.000 0.983 135 R HN 0.321 nan 8.270 nan 0.000 0.450 136 P HA -0.057 nan 4.420 nan 0.000 0.269 136 P C -1.152 176.117 177.300 -0.051 0.000 1.211 136 P CA 0.441 63.524 63.100 -0.027 0.000 0.781 136 P CB 0.528 32.210 31.700 -0.031 0.000 0.877 137 E N 0.965 121.145 120.200 -0.032 0.000 2.222 137 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 137 E C -0.905 175.614 176.600 -0.136 0.000 0.884 137 E CA -0.620 55.707 56.400 -0.121 0.000 0.764 137 E CB 1.315 31.011 29.700 -0.007 0.000 1.169 137 E HN 0.275 nan 8.360 nan 0.000 0.413 138 L N 2.962 123.980 121.223 -0.342 0.000 2.410 138 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 138 L C -1.331 175.292 176.870 -0.411 0.000 0.983 138 L CA -0.868 53.845 54.840 -0.213 0.000 0.822 138 L CB 1.071 43.033 42.059 -0.161 0.000 1.285 138 L HN 0.541 nan 8.230 nan 0.000 0.409 139 Y N 1.228 121.531 120.300 0.005 0.000 2.499 139 Y HA 0.630 5.180 4.550 -0.000 0.000 0.347 139 Y C -0.281 175.609 175.900 -0.017 0.000 0.987 139 Y CA -0.783 57.311 58.100 -0.009 0.000 1.044 139 Y CB 2.373 40.842 38.460 0.015 0.000 1.245 139 Y HN 0.461 nan 8.280 nan 0.000 0.461 140 R N 2.601 123.166 120.500 0.108 0.000 2.534 140 R HA 0.769 5.109 4.340 -0.000 0.000 0.301 140 R C -2.173 174.142 176.300 0.024 0.000 0.961 140 R CA -0.652 55.467 56.100 0.032 0.000 0.871 140 R CB 0.828 31.122 30.300 -0.010 0.000 1.170 140 R HN 0.668 nan 8.270 nan 0.000 0.446 141 I N 3.437 124.001 120.570 -0.010 0.000 2.436 141 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 141 I C 0.502 176.589 176.117 -0.050 0.000 1.010 141 I CA -0.449 60.838 61.300 -0.022 0.000 1.098 141 I CB 1.989 39.994 38.000 0.009 0.000 1.266 141 I HN 0.727 nan 8.210 nan 0.000 0.434 142 T N 1.542 116.040 114.554 -0.093 0.000 2.862 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.276 142 T C 1.261 175.880 174.700 -0.136 0.000 0.974 142 T CA -0.246 61.772 62.100 -0.136 0.000 0.966 142 T CB 0.595 69.292 68.868 -0.284 0.000 1.072 142 T HN 0.602 nan 8.240 nan 0.000 0.538 143 Y N 0.560 120.847 120.300 -0.022 0.000 2.224 143 Y HA -0.072 4.478 4.550 -0.000 0.000 0.289 143 Y C 2.039 177.876 175.900 -0.106 0.000 1.146 143 Y CA 1.557 59.684 58.100 0.044 0.000 1.182 143 Y CB -1.054 37.494 38.460 0.146 0.000 0.983 143 Y HN 0.729 nan 8.280 nan 0.000 0.524 144 D N -0.200 119.573 120.400 -1.045 0.000 2.348 144 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 144 D C 1.708 177.708 176.300 -0.501 0.000 0.970 144 D CA 1.167 54.460 54.000 -1.178 0.000 0.889 144 D CB -0.243 39.771 40.800 -1.311 0.000 0.912 144 D HN 0.645 nan 8.370 nan 0.000 0.524 145 G N 0.153 108.766 108.800 -0.312 0.000 2.159 145 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 145 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 145 G C 0.210 175.017 174.900 -0.156 0.000 0.986 145 G CA 0.157 45.162 45.100 -0.157 0.000 0.651 145 G HN 0.407 nan 8.290 nan 0.000 0.523 146 S N -0.031 115.535 115.700 -0.222 0.000 2.572 146 S HA 0.583 5.053 4.470 -0.000 0.000 0.279 146 S C 0.259 174.798 174.600 -0.102 0.000 1.341 146 S CA 0.445 58.546 58.200 -0.165 0.000 1.043 146 S CB 1.714 64.791 63.200 -0.204 0.000 0.887 146 S HN 0.893 nan 8.310 nan 0.000 0.516 147 I N 1.239 121.774 120.570 -0.058 0.000 2.647 147 I HA 0.757 4.927 4.170 -0.000 0.000 0.295 147 I C -1.006 175.117 176.117 0.009 0.000 1.078 147 I CA -0.765 60.530 61.300 -0.008 0.000 1.048 147 I CB 1.584 39.590 38.000 0.010 0.000 1.239 147 I HN 0.684 nan 8.210 nan 0.000 0.421 148 A N 5.003 127.845 122.820 0.036 0.000 2.422 148 A HA 0.460 4.780 4.320 -0.000 0.000 0.302 148 A C -1.588 175.993 177.584 -0.005 0.000 1.041 148 A CA -0.573 51.466 52.037 0.003 0.000 0.708 148 A CB 1.453 20.428 19.000 -0.042 0.000 1.257 148 A HN 0.689 nan 8.150 nan 0.000 0.414 149 D N 1.995 122.355 120.400 -0.067 0.000 2.380 149 D HA 0.281 4.921 4.640 -0.000 0.000 0.230 149 D C -0.569 175.572 176.300 -0.265 0.000 1.154 149 D CA 0.168 54.031 54.000 -0.229 0.000 0.859 149 D CB 0.715 41.413 40.800 -0.169 0.000 1.045 149 D HN 0.365 nan 8.370 nan 0.000 0.495 150 E N 4.145 124.153 120.200 -0.319 0.000 2.197 150 E HA 0.218 4.568 4.350 -0.000 0.000 0.281 150 E C -1.540 174.825 176.600 -0.392 0.000 0.995 150 E CA -1.832 54.371 56.400 -0.328 0.000 0.808 150 E CB 1.891 31.416 29.700 -0.292 0.000 1.093 150 E HN 0.346 nan 8.360 nan 0.000 0.394 151 P HA 0.030 nan 4.420 nan 0.000 0.234 151 P C 0.461 177.350 177.300 -0.684 0.000 1.175 151 P CA 0.906 63.659 63.100 -0.578 0.000 0.801 151 P CB 0.789 32.084 31.700 -0.676 0.000 0.891 152 H N -1.093 117.719 119.070 -0.431 0.000 2.545 152 H HA 0.278 4.834 4.556 -0.000 0.000 0.251 152 H C 0.706 175.766 175.328 -0.446 0.000 0.934 152 H CA 0.489 56.233 56.048 -0.508 0.000 1.116 152 H CB 0.552 29.748 29.762 -0.943 0.000 1.439 152 H HN 0.150 nan 8.280 nan 0.000 0.445 153 F N -1.037 118.767 119.950 -0.244 0.000 2.773 153 F HA 0.634 5.160 4.527 -0.000 0.000 0.314 153 F C -1.666 174.051 175.800 -0.138 0.000 1.160 153 F CA -1.392 56.490 58.000 -0.196 0.000 0.920 153 F CB 1.093 39.947 39.000 -0.242 0.000 1.323 153 F HN -0.295 nan 8.300 nan 0.000 0.457 154 V N 1.533 121.573 119.914 0.211 0.000 2.841 154 V HA 0.799 4.919 4.120 -0.000 0.000 0.310 154 V C -1.186 175.001 176.094 0.155 0.000 1.090 154 V CA -0.855 61.522 62.300 0.128 0.000 0.930 154 V CB 2.083 33.927 31.823 0.034 0.000 1.014 154 V HN 0.828 nan 8.190 nan 0.000 0.425 155 V N 5.054 125.040 119.914 0.120 0.000 2.638 155 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 155 V C -0.482 175.634 176.094 0.036 0.000 1.052 155 V CA -0.375 61.966 62.300 0.068 0.000 0.885 155 V CB 1.855 33.715 31.823 0.061 0.000 0.999 155 V HN 0.911 nan 8.190 nan 0.000 0.424 156 M N 2.726 122.334 119.600 0.014 0.000 2.531 156 M HA 0.833 5.313 4.480 -0.000 0.000 0.286 156 M C 0.064 176.364 176.300 -0.000 0.000 1.232 156 M CA -0.449 54.851 55.300 0.000 0.000 0.877 156 M CB 2.472 35.051 32.600 -0.034 0.000 1.726 156 M HN 0.966 nan 8.290 nan 0.000 0.463 157 G N 0.625 109.432 108.800 0.012 0.000 2.721 157 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 157 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 157 G C 0.099 175.014 174.900 0.025 0.000 1.236 157 G CA -0.109 45.004 45.100 0.022 0.000 0.786 157 G HN 1.740 nan 8.290 nan 0.000 0.616 158 G N 0.359 109.177 108.800 0.031 0.000 2.582 158 G HA2 0.238 4.198 3.960 -0.000 0.000 0.288 158 G HA3 0.238 4.198 3.960 -0.000 0.000 0.288 158 G C 0.787 175.701 174.900 0.023 0.000 1.247 158 G CA 1.438 46.554 45.100 0.026 0.000 0.972 158 G HN 2.803 nan 8.290 nan 0.000 0.557 159 T N -1.956 112.608 114.554 0.017 0.000 2.762 159 T HA 0.563 4.913 4.350 -0.000 0.000 0.303 159 T C 1.459 176.167 174.700 0.012 0.000 0.977 159 T CA 0.756 62.865 62.100 0.016 0.000 0.961 159 T CB 1.064 69.939 68.868 0.012 0.000 0.944 159 T HN 1.476 nan 8.240 nan 0.000 0.481 160 T N 0.435 114.999 114.554 0.017 0.000 2.937 160 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 160 T C 1.640 176.348 174.700 0.014 0.000 1.051 160 T CA 0.187 62.297 62.100 0.017 0.000 1.141 160 T CB -0.201 68.683 68.868 0.028 0.000 0.879 160 T HN 0.482 nan 8.240 nan 0.000 0.459 161 E N 2.434 122.645 120.200 0.017 0.000 2.082 161 E HA -0.153 4.197 4.350 -0.000 0.000 0.215 161 E C -0.125 176.478 176.600 0.005 0.000 1.048 161 E CA 2.010 58.419 56.400 0.016 0.000 0.869 161 E CB -2.033 27.676 29.700 0.015 0.000 0.773 161 E HN 0.430 nan 8.360 nan 0.000 0.466 162 P HA -0.123 nan 4.420 nan 0.000 0.215 162 P C 1.797 179.080 177.300 -0.029 0.000 1.157 162 P CA 1.248 64.341 63.100 -0.012 0.000 0.874 162 P CB -0.160 31.534 31.700 -0.010 0.000 0.790 163 I N -1.105 119.445 120.570 -0.033 0.000 2.315 163 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 163 I C 2.333 178.387 176.117 -0.106 0.000 1.117 163 I CA 1.330 62.592 61.300 -0.064 0.000 1.404 163 I CB -1.039 36.931 38.000 -0.050 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.852 124.638 122.820 -0.055 0.000 1.841 164 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 164 A C 2.147 179.696 177.584 -0.059 0.000 1.199 164 A CA 2.150 54.169 52.037 -0.029 0.000 0.621 164 A CB -0.864 18.174 19.000 0.063 0.000 0.835 164 A HN 0.427 nan 8.150 nan 0.000 0.445 165 N N 0.491 119.180 118.700 -0.018 0.000 2.069 165 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 165 N C 1.938 177.418 175.510 -0.051 0.000 1.031 165 N CA 1.685 54.728 53.050 -0.011 0.000 0.852 165 N CB -0.717 37.770 38.487 -0.000 0.000 1.018 165 N HN 0.495 nan 8.380 nan 0.000 0.423 166 A N 1.627 124.403 122.820 -0.073 0.000 1.948 166 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 166 A C 2.431 179.936 177.584 -0.131 0.000 1.177 166 A CA 1.124 53.111 52.037 -0.084 0.000 0.636 166 A CB -0.796 18.155 19.000 -0.081 0.000 0.815 166 A HN 0.233 nan 8.150 nan 0.000 0.449 167 L N -1.379 119.693 121.223 -0.252 0.000 2.093 167 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 167 L C 2.616 179.329 176.870 -0.261 0.000 1.085 167 L CA 1.699 56.272 54.840 -0.445 0.000 0.755 167 L CB -0.384 40.996 42.059 -1.131 0.000 0.904 167 L HN 0.364 nan 8.230 nan 0.000 0.435 168 K N -0.259 120.071 120.400 -0.117 0.000 2.026 168 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 168 K C 2.129 178.773 176.600 0.074 0.000 1.048 168 K CA 1.400 57.742 56.287 0.091 0.000 0.929 168 K CB 0.112 32.676 32.500 0.107 0.000 0.713 168 K HN 0.249 nan 8.250 nan 0.000 0.439 169 E N 0.179 120.392 120.200 0.021 0.000 2.047 169 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 169 E C 2.063 178.673 176.600 0.017 0.000 0.987 169 E CA 1.666 58.077 56.400 0.018 0.000 0.799 169 E CB -0.536 29.163 29.700 -0.001 0.000 0.752 169 E HN 0.326 nan 8.360 nan 0.000 0.449 170 S N 0.627 116.327 115.700 0.001 0.000 2.383 170 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 170 S C 1.090 175.706 174.600 0.027 0.000 1.026 170 S CA 0.196 58.395 58.200 -0.002 0.000 0.981 170 S CB -0.969 62.214 63.200 -0.028 0.000 0.818 170 S HN 0.266 nan 8.310 nan 0.000 0.472 171 Y N 3.395 123.657 120.300 -0.063 0.000 2.895 171 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 171 Y C 0.111 175.991 175.900 -0.034 0.000 1.261 171 Y CA -0.285 57.797 58.100 -0.030 0.000 1.560 171 Y CB -0.125 38.367 38.460 0.054 0.000 1.253 171 Y HN 0.377 nan 8.280 nan 0.000 0.582 172 A N 6.851 129.200 122.820 -0.785 0.000 2.385 172 A HA 0.380 4.700 4.320 -0.000 0.000 0.290 172 A C -0.874 176.238 177.584 -0.786 0.000 1.094 172 A CA -0.881 50.787 52.037 -0.615 0.000 0.729 172 A CB 0.381 19.214 19.000 -0.278 0.000 1.194 172 A HN 0.782 nan 8.150 nan 0.000 0.442 173 E N 2.105 121.934 120.200 -0.619 0.000 2.376 173 E HA 0.244 4.594 4.350 -0.000 0.000 0.266 173 E C -0.326 176.173 176.600 -0.167 0.000 1.009 173 E CA -0.090 56.118 56.400 -0.320 0.000 0.902 173 E CB 0.114 29.756 29.700 -0.097 0.000 0.972 173 E HN 0.562 nan 8.360 nan 0.000 0.439 174 N N -0.080 118.573 118.700 -0.079 0.000 2.901 174 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 174 N C -0.675 174.831 175.510 -0.008 0.000 1.044 174 N CA 0.978 54.008 53.050 -0.033 0.000 0.847 174 N CB -1.565 36.899 38.487 -0.037 0.000 1.127 174 N HN 0.781 nan 8.380 nan 0.000 0.562 175 A N 0.304 123.113 122.820 -0.017 0.000 2.520 175 A HA 0.469 4.789 4.320 -0.000 0.000 0.235 175 A C 1.136 178.786 177.584 0.110 0.000 1.065 175 A CA 0.501 52.541 52.037 0.005 0.000 0.764 175 A CB 0.195 19.179 19.000 -0.028 0.000 1.002 175 A HN 0.641 nan 8.150 nan 0.000 0.502 176 S N 1.417 117.162 115.700 0.074 0.000 2.626 176 S HA 0.227 4.697 4.470 -0.000 0.000 0.257 176 S C 1.157 175.808 174.600 0.086 0.000 1.288 176 S CA 0.156 58.428 58.200 0.121 0.000 0.980 176 S CB 0.233 63.465 63.200 0.054 0.000 0.975 176 S HN 1.192 nan 8.310 nan 0.000 0.577 177 L N 1.137 122.391 121.223 0.053 0.000 1.994 177 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 177 L C 2.577 179.323 176.870 -0.207 0.000 1.071 177 L CA 2.524 57.206 54.840 -0.264 0.000 0.745 177 L CB -1.816 40.159 42.059 -0.140 0.000 0.892 177 L HN 0.959 nan 8.230 nan 0.000 0.431 178 T N -0.465 114.033 114.554 -0.094 0.000 2.684 178 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 178 T C 1.577 176.233 174.700 -0.074 0.000 1.036 178 T CA 1.587 63.641 62.100 -0.076 0.000 1.148 178 T CB -0.443 68.401 68.868 -0.041 0.000 0.863 178 T HN 0.430 nan 8.240 nan 0.000 0.436 179 D N 1.250 121.615 120.400 -0.057 0.000 2.117 179 D HA -0.043 4.596 4.640 -0.000 0.000 0.197 179 D C 2.433 178.696 176.300 -0.063 0.000 0.987 179 D CA 1.307 55.277 54.000 -0.049 0.000 0.829 179 D CB -0.304 40.474 40.800 -0.035 0.000 0.961 179 D HN 0.414 nan 8.370 nan 0.000 0.460 180 A N 1.043 123.811 122.820 -0.088 0.000 1.902 180 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 180 A C 2.169 179.684 177.584 -0.115 0.000 1.181 180 A CA 0.931 52.910 52.037 -0.097 0.000 0.623 180 A CB -0.699 18.194 19.000 -0.178 0.000 0.818 180 A HN 0.214 nan 8.150 nan 0.000 0.443 181 L N -0.418 120.714 121.223 -0.151 0.000 1.989 181 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 181 L C 2.383 179.209 176.870 -0.074 0.000 1.071 181 L CA 2.217 56.986 54.840 -0.117 0.000 0.749 181 L CB -0.785 41.205 42.059 -0.115 0.000 0.890 181 L HN 0.272 nan 8.230 nan 0.000 0.431 182 R N -0.062 120.399 120.500 -0.065 0.000 2.097 182 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 182 R C 2.260 178.533 176.300 -0.046 0.000 1.135 182 R CA 2.231 58.303 56.100 -0.048 0.000 0.934 182 R CB -0.999 29.276 30.300 -0.042 0.000 0.846 182 R HN 0.465 nan 8.270 nan 0.000 0.431 183 I N 0.023 120.566 120.570 -0.047 0.000 2.185 183 I HA -0.371 3.799 4.170 -0.000 0.000 0.246 183 I C 2.274 178.358 176.117 -0.055 0.000 1.088 183 I CA 1.677 62.951 61.300 -0.044 0.000 1.347 183 I CB -0.473 37.511 38.000 -0.027 0.000 1.041 183 I HN 0.255 nan 8.210 nan 0.000 0.415 184 A N 0.399 123.187 122.820 -0.055 0.000 1.855 184 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 184 A C 2.387 179.940 177.584 -0.051 0.000 1.191 184 A CA 1.653 53.654 52.037 -0.060 0.000 0.613 184 A CB -1.010 17.959 19.000 -0.051 0.000 0.829 184 A HN 0.215 nan 8.150 nan 0.000 0.442 185 V N 0.189 120.078 119.914 -0.042 0.000 2.469 185 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 185 V C 2.942 179.016 176.094 -0.034 0.000 1.064 185 V CA 1.944 64.225 62.300 -0.032 0.000 1.066 185 V CB -1.442 30.364 31.823 -0.028 0.000 0.667 185 V HN 0.637 nan 8.190 nan 0.000 0.461 186 A N 0.415 123.212 122.820 -0.040 0.000 1.825 186 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 186 A C 2.482 180.038 177.584 -0.046 0.000 1.206 186 A CA 1.958 53.971 52.037 -0.039 0.000 0.609 186 A CB -1.221 17.755 19.000 -0.040 0.000 0.851 186 A HN 0.601 nan 8.150 nan 0.000 0.445 187 A N -1.175 121.607 122.820 -0.064 0.000 2.093 187 A HA -0.140 4.179 4.320 -0.000 0.000 0.222 187 A C 2.069 179.613 177.584 -0.067 0.000 1.162 187 A CA 1.969 53.956 52.037 -0.082 0.000 0.655 187 A CB -0.574 18.344 19.000 -0.137 0.000 0.805 187 A HN 0.528 nan 8.150 nan 0.000 0.461 188 L N -0.590 120.602 121.223 -0.052 0.000 2.044 188 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 188 L C 2.496 179.351 176.870 -0.025 0.000 1.075 188 L CA 1.674 56.493 54.840 -0.035 0.000 0.747 188 L CB -0.611 41.433 42.059 -0.025 0.000 0.903 188 L HN 0.344 nan 8.230 nan 0.000 0.435 189 R N -0.146 120.340 120.500 -0.024 0.000 2.105 189 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 189 R C 1.310 177.599 176.300 -0.017 0.000 1.135 189 R CA 0.637 56.727 56.100 -0.017 0.000 0.967 189 R CB -0.751 29.539 30.300 -0.017 0.000 0.861 189 R HN 0.445 nan 8.270 nan 0.000 0.442 204 G N 0.455 109.255 108.800 -0.001 0.000 2.510 204 G HA2 0.449 4.409 3.960 -0.000 0.000 0.280 204 G HA3 0.449 4.409 3.960 -0.000 0.000 0.280 204 G C 1.040 175.941 174.900 0.002 0.000 1.386 204 G CA 0.030 45.129 45.100 -0.001 0.000 1.047 204 G HN 1.001 nan 8.290 nan 0.000 0.527 205 V N -1.804 118.111 119.914 0.002 0.000 2.867 205 V HA 0.060 4.180 4.120 -0.000 0.000 0.260 205 V C 2.338 178.438 176.094 0.009 0.000 1.099 205 V CA 2.442 64.745 62.300 0.005 0.000 1.122 205 V CB -0.637 31.188 31.823 0.003 0.000 0.708 205 V HN 0.805 nan 8.190 nan 0.000 0.490 206 A N 0.559 123.383 122.820 0.007 0.000 2.251 206 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 206 A C 2.000 179.590 177.584 0.010 0.000 1.187 206 A CA 0.928 52.970 52.037 0.008 0.000 0.823 206 A CB -0.323 18.680 19.000 0.005 0.000 0.846 206 A HN 1.107 nan 8.150 nan 0.000 0.486 207 S N -1.467 114.239 115.700 0.011 0.000 2.900 207 S HA 0.557 5.027 4.470 -0.000 0.000 0.253 207 S C -0.192 174.419 174.600 0.019 0.000 1.029 207 S CA -0.415 57.793 58.200 0.013 0.000 1.096 207 S CB -0.309 62.896 63.200 0.009 0.000 1.067 207 S HN 0.195 nan 8.310 nan 0.000 0.610 208 L N 1.333 122.569 121.223 0.021 0.000 2.370 208 L HA 0.617 4.957 4.340 -0.000 0.000 0.266 208 L C -0.564 176.329 176.870 0.038 0.000 1.002 208 L CA -0.471 54.385 54.840 0.027 0.000 0.818 208 L CB 2.404 44.473 42.059 0.018 0.000 1.325 208 L HN 0.207 nan 8.230 nan 0.000 0.418 209 E N 1.927 122.158 120.200 0.052 0.000 2.129 209 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 209 E C -1.696 174.949 176.600 0.074 0.000 0.900 209 E CA -0.490 55.952 56.400 0.070 0.000 0.755 209 E CB 2.085 31.840 29.700 0.091 0.000 1.117 209 E HN 0.267 nan 8.360 nan 0.000 0.410 210 V N 2.409 122.359 119.914 0.060 0.000 2.656 210 V HA 0.875 4.994 4.120 -0.000 0.000 0.307 210 V C -0.573 175.537 176.094 0.026 0.000 1.051 210 V CA -0.550 61.781 62.300 0.051 0.000 0.893 210 V CB 1.620 33.451 31.823 0.013 0.000 0.999 210 V HN 0.795 nan 8.190 nan 0.000 0.426 211 A N 3.424 126.270 122.820 0.043 0.000 2.608 211 A HA 0.944 5.264 4.320 -0.000 0.000 0.292 211 A C -1.155 176.439 177.584 0.016 0.000 1.066 211 A CA -0.344 51.634 52.037 -0.098 0.000 0.676 211 A CB 2.069 20.887 19.000 -0.303 0.000 1.277 211 A HN 1.705 nan 8.150 nan 0.000 0.413 212 V N -1.301 118.552 119.914 -0.103 0.000 3.040 212 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 212 V C -0.710 175.432 176.094 0.081 0.000 1.115 212 V CA -0.900 61.441 62.300 0.069 0.000 0.998 212 V CB 1.805 33.700 31.823 0.119 0.000 1.042 212 V HN 0.808 nan 8.190 nan 0.000 0.433 213 L N 2.593 123.944 121.223 0.212 0.000 2.287 213 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 213 L C -0.442 176.511 176.870 0.139 0.000 1.055 213 L CA -0.146 54.833 54.840 0.231 0.000 0.863 213 L CB 0.794 43.019 42.059 0.277 0.000 1.245 213 L HN 0.785 nan 8.230 nan 0.000 0.432 214 D N 2.604 123.073 120.400 0.115 0.000 2.339 214 D HA 0.203 4.843 4.640 -0.000 0.000 0.241 214 D C 0.933 177.276 176.300 0.073 0.000 1.183 214 D CA -0.101 53.953 54.000 0.089 0.000 0.859 214 D CB 1.937 42.791 40.800 0.090 0.000 1.067 214 D HN 0.538 nan 8.370 nan 0.000 0.484 215 A N 4.243 127.079 122.820 0.026 0.000 2.125 215 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 215 A C 1.849 179.500 177.584 0.112 0.000 1.156 215 A CA 0.910 52.970 52.037 0.039 0.000 0.671 215 A CB -0.336 18.648 19.000 -0.026 0.000 0.794 215 A HN 0.594 nan 8.150 nan 0.000 0.459 216 N N -0.391 118.379 118.700 0.118 0.000 2.467 216 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 216 N C 0.260 175.924 175.510 0.256 0.000 1.106 216 N CA 0.068 53.244 53.050 0.211 0.000 0.892 216 N CB 0.042 38.613 38.487 0.139 0.000 0.969 216 N HN 0.175 nan 8.380 nan 0.000 0.454 217 R N 0.991 121.585 120.500 0.156 0.000 2.438 217 R HA 0.130 4.470 4.340 -0.000 0.000 0.287 217 R C -1.468 174.838 176.300 0.010 0.000 1.077 217 R CA -1.619 54.517 56.100 0.059 0.000 1.034 217 R CB 0.134 30.469 30.300 0.058 0.000 0.993 217 R HN 0.185 nan 8.270 nan 0.000 0.459 218 P HA -0.182 nan 4.420 nan 0.000 0.215 218 P C 0.789 178.047 177.300 -0.070 0.000 1.157 218 P CA 1.618 64.475 63.100 -0.405 0.000 0.874 218 P CB 0.522 31.968 31.700 -0.424 0.000 0.790 219 R N -1.573 118.914 120.500 -0.021 0.000 2.789 219 R HA 0.203 4.543 4.340 -0.000 0.000 0.166 219 R C 0.665 176.991 176.300 0.043 0.000 0.957 219 R CA -0.167 55.955 56.100 0.036 0.000 1.084 219 R CB 0.590 30.896 30.300 0.010 0.000 1.312 219 R HN -0.110 nan 8.270 nan 0.000 0.546 220 R N 1.059 121.576 120.500 0.028 0.000 2.248 220 R HA 0.255 4.595 4.340 -0.000 0.000 0.337 220 R C 0.382 176.740 176.300 0.098 0.000 1.085 220 R CA 0.207 56.340 56.100 0.055 0.000 0.934 220 R CB 1.509 31.837 30.300 0.047 0.000 1.034 220 R HN 0.364 nan 8.270 nan 0.000 0.465 221 A N 4.565 127.463 122.820 0.130 0.000 1.970 221 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 221 A C 0.582 178.284 177.584 0.196 0.000 1.170 221 A CA 0.308 52.434 52.037 0.148 0.000 0.645 221 A CB -0.052 19.035 19.000 0.145 0.000 0.816 221 A HN 0.635 nan 8.150 nan 0.000 0.447 222 F N 0.969 120.980 119.950 0.103 0.000 2.578 222 F HA 0.388 4.915 4.527 -0.000 0.000 0.376 222 F C 0.675 176.536 175.800 0.102 0.000 1.085 222 F CA 0.367 58.441 58.000 0.124 0.000 1.260 222 F CB 0.257 39.322 39.000 0.107 0.000 1.095 222 F HN 0.186 nan 8.300 nan 0.000 0.573 223 R N 5.903 126.116 120.500 -0.478 0.000 2.508 223 R HA 0.357 4.697 4.340 -0.000 0.000 0.283 223 R C -1.151 174.900 176.300 -0.414 0.000 1.120 223 R CA -0.796 55.142 56.100 -0.270 0.000 0.958 223 R CB 1.119 31.366 30.300 -0.089 0.000 1.215 223 R HN 0.732 nan 8.270 nan 0.000 0.427 224 R N 3.958 124.317 120.500 -0.236 0.000 2.410 224 R HA 0.408 4.747 4.340 -0.000 0.000 0.288 224 R C -0.272 175.988 176.300 -0.066 0.000 1.051 224 R CA -0.269 55.745 56.100 -0.143 0.000 1.021 224 R CB 1.021 31.323 30.300 0.004 0.000 1.032 224 R HN 0.463 nan 8.270 nan 0.000 0.481 225 I N 2.985 123.526 120.570 -0.049 0.000 2.359 225 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 225 I C 0.158 176.270 176.117 -0.007 0.000 1.018 225 I CA -0.261 61.023 61.300 -0.027 0.000 1.173 225 I CB 1.522 39.501 38.000 -0.035 0.000 1.326 225 I HN 0.723 nan 8.210 nan 0.000 0.462 226 T N 1.405 115.960 114.554 0.002 0.000 2.804 226 T HA 0.821 5.171 4.350 -0.000 0.000 0.290 226 T C 0.544 175.249 174.700 0.008 0.000 1.099 226 T CA -0.107 61.998 62.100 0.010 0.000 1.011 226 T CB 1.624 70.504 68.868 0.021 0.000 1.291 226 T HN 0.854 nan 8.240 nan 0.000 0.523 227 G N 1.541 110.347 108.800 0.010 0.000 2.614 227 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.303 227 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.303 227 G C 1.273 176.175 174.900 0.004 0.000 1.270 227 G CA 2.115 47.219 45.100 0.008 0.000 0.988 227 G HN 2.031 nan 8.290 nan 0.000 0.551 228 S N 0.255 115.957 115.700 0.004 0.000 2.365 228 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 228 S C 2.772 177.371 174.600 -0.000 0.000 1.039 228 S CA 3.023 61.224 58.200 0.002 0.000 1.033 228 S CB -1.051 62.150 63.200 0.003 0.000 0.887 228 S HN 2.110 nan 8.310 nan 0.000 0.447 229 A N 2.093 124.913 122.820 0.000 0.000 1.892 229 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 229 A C 2.274 179.854 177.584 -0.007 0.000 1.188 229 A CA 1.865 53.901 52.037 -0.002 0.000 0.631 229 A CB -0.971 18.029 19.000 -0.001 0.000 0.822 229 A HN 0.532 nan 8.150 nan 0.000 0.447 230 L N -0.601 120.618 121.223 -0.007 0.000 2.056 230 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 230 L C 2.403 179.266 176.870 -0.012 0.000 1.078 230 L CA 2.731 57.565 54.840 -0.011 0.000 0.749 230 L CB -0.970 41.086 42.059 -0.006 0.000 0.901 230 L HN 0.480 nan 8.230 nan 0.000 0.433 231 Q N 0.141 119.937 119.800 -0.007 0.000 2.029 231 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 231 Q C 2.166 178.160 176.000 -0.010 0.000 0.999 231 Q CA 2.698 58.497 55.803 -0.007 0.000 0.857 231 Q CB -0.803 27.933 28.738 -0.004 0.000 0.926 231 Q HN 0.627 nan 8.270 nan 0.000 0.415 232 A N -0.002 122.813 122.820 -0.009 0.000 1.852 232 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 232 A C 2.024 179.599 177.584 -0.015 0.000 1.215 232 A CA 2.032 54.063 52.037 -0.010 0.000 0.641 232 A CB -1.292 17.704 19.000 -0.007 0.000 0.838 232 A HN 0.450 nan 8.150 nan 0.000 0.450 233 L N -0.472 120.739 121.223 -0.020 0.000 2.103 233 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 233 L C 1.612 178.463 176.870 -0.032 0.000 1.080 233 L CA 1.930 56.753 54.840 -0.029 0.000 0.764 233 L CB -1.111 40.923 42.059 -0.041 0.000 0.890 233 L HN 0.677 nan 8.230 nan 0.000 0.435 234 L N 0.000 121.207 121.223 -0.027 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502