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 1t0f_1_B DATA FIRST_RESID 7 DATA SEQUENCE SFSEVQIARR IKEGRGQGHG KDYIPWLTVQ EVPSSGRSHR IYSHKTGRVH DATA SEQUENCE HLLSDLELAV FLSLEWESSV LDIREQFPLL PSDTRQIAID SGIKHPVIRG DATA SEQUENCE VDQVMSTDFL VDCKDGPFEQ FAIQVKPAAA LQDERTLEKL ELERRYWQQK DATA SEQUENCE QIPWFIFTDK EINPVVKENI EWLYSVKTEE VSAELLAQLS PLAHILQEKG DATA SEQUENCE DENIINVCKQ VDIAYDLELG KTLSEIRALT ANGFIKFNIY KSFRANKCAD DATA SEQUENCE LCISQVVNME EL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.250 174.600 -0.583 0.000 1.055 7 S CA 0.000 57.927 58.200 -0.455 0.000 1.107 7 S CB 0.000 63.064 63.200 -0.227 0.000 0.593 8 F N 2.742 122.707 119.950 0.025 0.000 2.565 8 F HA 0.660 5.186 4.527 -0.000 0.000 0.313 8 F C 0.792 176.605 175.800 0.021 0.000 1.091 8 F CA -0.657 57.350 58.000 0.011 0.000 0.915 8 F CB 2.125 41.141 39.000 0.027 0.000 1.208 8 F HN 0.556 nan 8.300 nan 0.000 0.453 9 S N 0.160 115.988 115.700 0.213 0.000 2.655 9 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 9 S C 0.955 175.617 174.600 0.104 0.000 1.240 9 S CA -0.358 57.911 58.200 0.114 0.000 0.986 9 S CB 1.275 64.517 63.200 0.070 0.000 0.985 9 S HN 0.646 nan 8.310 nan 0.000 0.562 10 E N 0.184 120.422 120.200 0.062 0.000 2.209 10 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 10 E C 1.594 178.212 176.600 0.031 0.000 0.993 10 E CA 1.097 57.523 56.400 0.045 0.000 0.819 10 E CB -0.577 29.136 29.700 0.022 0.000 0.745 10 E HN 0.523 nan 8.360 nan 0.000 0.477 11 V N 0.195 120.123 119.914 0.024 0.000 2.407 11 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 11 V C 2.130 178.214 176.094 -0.017 0.000 1.041 11 V CA 1.769 64.070 62.300 0.002 0.000 1.040 11 V CB -0.419 31.405 31.823 0.001 0.000 0.671 11 V HN 0.284 nan 8.190 nan 0.000 0.455 12 Q N -0.340 119.457 119.800 -0.004 0.000 2.124 12 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 12 Q C 2.224 178.108 176.000 -0.192 0.000 0.977 12 Q CA 1.606 57.364 55.803 -0.076 0.000 0.850 12 Q CB -0.189 28.572 28.738 0.039 0.000 0.901 12 Q HN 0.573 nan 8.270 nan 0.000 0.429 13 I N 0.553 121.090 120.570 -0.055 0.000 2.252 13 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 13 I C 2.401 178.536 176.117 0.030 0.000 1.102 13 I CA 0.867 62.181 61.300 0.024 0.000 1.385 13 I CB -0.382 37.720 38.000 0.171 0.000 1.064 13 I HN 0.161 nan 8.210 nan 0.000 0.414 14 A N 0.781 123.603 122.820 0.003 0.000 1.933 14 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 14 A C 2.447 180.008 177.584 -0.039 0.000 1.175 14 A CA 1.676 53.709 52.037 -0.006 0.000 0.628 14 A CB -0.624 18.369 19.000 -0.011 0.000 0.814 14 A HN 0.360 nan 8.150 nan 0.000 0.444 15 R N -0.598 119.852 120.500 -0.083 0.000 2.061 15 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 15 R C 2.382 178.586 176.300 -0.160 0.000 1.140 15 R CA 1.279 57.309 56.100 -0.116 0.000 0.940 15 R CB -0.347 29.870 30.300 -0.139 0.000 0.839 15 R HN 0.417 nan 8.270 nan 0.000 0.429 16 R N 0.480 120.814 120.500 -0.277 0.000 2.113 16 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 16 R C 2.365 178.580 176.300 -0.141 0.000 1.142 16 R CA 2.024 57.883 56.100 -0.402 0.000 0.953 16 R CB -0.752 28.988 30.300 -0.932 0.000 0.860 16 R HN 0.404 nan 8.270 nan 0.000 0.438 17 I N 1.000 121.589 120.570 0.031 0.000 2.163 17 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 17 I C 2.395 178.512 176.117 -0.001 0.000 1.085 17 I CA 1.517 62.867 61.300 0.084 0.000 1.347 17 I CB -0.338 37.705 38.000 0.072 0.000 1.044 17 I HN 0.168 nan 8.210 nan 0.000 0.408 18 K N 0.763 121.146 120.400 -0.029 0.000 2.103 18 K HA -0.204 4.115 4.320 -0.000 0.000 0.207 18 K C 1.792 178.362 176.600 -0.051 0.000 1.048 18 K CA 1.437 57.702 56.287 -0.037 0.000 0.930 18 K CB -0.215 32.260 32.500 -0.042 0.000 0.716 18 K HN 0.413 nan 8.250 nan 0.000 0.444 19 E N -0.334 119.818 120.200 -0.081 0.000 2.472 19 E HA -0.078 4.272 4.350 -0.000 0.000 0.200 19 E C 0.819 177.366 176.600 -0.087 0.000 1.046 19 E CA 0.426 56.767 56.400 -0.097 0.000 0.871 19 E CB 0.002 29.612 29.700 -0.149 0.000 0.806 19 E HN 0.531 nan 8.360 nan 0.000 0.533 20 G N 2.179 110.941 108.800 -0.063 0.000 2.147 20 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.244 20 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.244 20 G C -0.003 174.849 174.900 -0.081 0.000 1.005 20 G CA -0.094 44.974 45.100 -0.053 0.000 0.713 20 G HN 0.151 nan 8.290 nan 0.000 0.515 21 R N -0.332 120.119 120.500 -0.082 0.000 2.537 21 R HA 0.422 4.762 4.340 -0.000 0.000 0.280 21 R C 1.561 177.852 176.300 -0.014 0.000 1.058 21 R CA 0.711 56.748 56.100 -0.104 0.000 1.057 21 R CB 0.612 30.828 30.300 -0.140 0.000 0.973 21 R HN 1.298 nan 8.270 nan 0.000 0.438 22 G N 1.433 110.127 108.800 -0.177 0.000 2.217 22 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 22 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 22 G C 0.120 175.016 174.900 -0.006 0.000 0.990 22 G CA -0.029 44.990 45.100 -0.135 0.000 0.627 22 G HN 0.576 nan 8.290 nan 0.000 0.522 23 Q N -0.230 119.550 119.800 -0.034 0.000 2.204 23 Q HA 0.584 4.924 4.340 -0.000 0.000 0.254 23 Q C 0.507 176.554 176.000 0.077 0.000 0.981 23 Q CA -0.026 55.806 55.803 0.049 0.000 0.897 23 Q CB 1.960 30.707 28.738 0.015 0.000 1.273 23 Q HN 1.643 nan 8.270 nan 0.000 0.464 24 G N 0.741 109.559 108.800 0.030 0.000 2.663 24 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 24 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 24 G C -1.399 173.436 174.900 -0.108 0.000 1.288 24 G CA -0.931 44.189 45.100 0.034 0.000 0.836 24 G HN 0.625 nan 8.290 nan 0.000 0.584 25 H N -0.327 118.877 119.070 0.225 0.000 2.865 25 H HA 0.659 5.215 4.556 -0.000 0.000 0.372 25 H C 1.090 176.510 175.328 0.154 0.000 1.173 25 H CA 0.484 56.634 56.048 0.170 0.000 1.147 25 H CB 1.277 31.105 29.762 0.110 0.000 1.805 25 H HN 2.161 nan 8.280 nan 0.000 0.553 26 G N 1.580 110.528 108.800 0.246 0.000 2.634 26 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.309 26 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.309 26 G C 1.168 176.173 174.900 0.174 0.000 1.265 26 G CA 1.195 46.403 45.100 0.181 0.000 0.998 26 G HN 0.802 nan 8.290 nan 0.000 0.551 27 K N 0.233 120.720 120.400 0.144 0.000 2.362 27 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 27 K C 1.274 177.947 176.600 0.121 0.000 1.046 27 K CA 1.988 58.350 56.287 0.124 0.000 0.952 27 K CB 0.017 32.587 32.500 0.117 0.000 0.753 27 K HN 0.416 nan 8.250 nan 0.000 0.466 28 D N 0.058 120.544 120.400 0.142 0.000 2.349 28 D HA -0.057 4.583 4.640 -0.000 0.000 0.215 28 D C -0.149 176.224 176.300 0.122 0.000 1.016 28 D CA 0.159 54.230 54.000 0.118 0.000 0.870 28 D CB -0.064 40.809 40.800 0.122 0.000 0.917 28 D HN 0.199 nan 8.370 nan 0.000 0.524 29 Y N 1.558 121.880 120.300 0.037 0.000 2.411 29 Y HA 0.217 4.767 4.550 -0.000 0.000 0.333 29 Y C -0.107 175.799 175.900 0.009 0.000 1.186 29 Y CA -0.001 58.113 58.100 0.023 0.000 1.381 29 Y CB 0.375 38.867 38.460 0.054 0.000 1.273 29 Y HN -0.221 nan 8.280 nan 0.000 0.546 30 I N 8.768 128.848 120.570 -0.817 0.000 2.439 30 I HA 0.304 4.473 4.170 -0.000 0.000 0.285 30 I C -2.353 173.173 176.117 -0.986 0.000 1.021 30 I CA -2.319 58.598 61.300 -0.639 0.000 1.091 30 I CB 1.930 39.717 38.000 -0.356 0.000 1.242 30 I HN 0.499 nan 8.210 nan 0.000 0.439 31 P HA -0.111 nan 4.420 nan 0.000 0.270 31 P C 0.364 177.560 177.300 -0.172 0.000 1.223 31 P CA -0.043 62.881 63.100 -0.292 0.000 0.785 31 P CB 1.275 32.962 31.700 -0.021 0.000 0.923 32 W N 3.322 124.521 121.300 -0.168 0.000 2.409 32 W HA 0.006 4.665 4.660 -0.000 0.000 0.299 32 W C -0.386 176.083 176.519 -0.084 0.000 1.203 32 W CA 0.662 57.918 57.345 -0.149 0.000 1.298 32 W CB 0.083 29.485 29.460 -0.097 0.000 1.127 32 W HN 0.179 nan 8.180 nan 0.000 0.528 33 L N 1.735 122.962 121.223 0.008 0.000 2.334 33 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 33 L C 0.520 177.320 176.870 -0.116 0.000 1.014 33 L CA -0.464 54.353 54.840 -0.039 0.000 0.815 33 L CB 1.868 43.990 42.059 0.104 0.000 1.268 33 L HN -0.266 nan 8.230 nan 0.000 0.428 34 T N -2.538 111.933 114.554 -0.139 0.000 2.927 34 T HA 0.306 4.656 4.350 -0.000 0.000 0.286 34 T C 1.088 175.825 174.700 0.062 0.000 1.040 34 T CA -0.420 61.571 62.100 -0.182 0.000 1.010 34 T CB 1.581 70.275 68.868 -0.290 0.000 1.177 34 T HN 0.375 nan 8.240 nan 0.000 0.546 35 V N -1.218 118.849 119.914 0.256 0.000 2.982 35 V HA -0.128 3.992 4.120 -0.000 0.000 0.265 35 V C 2.222 178.350 176.094 0.056 0.000 1.122 35 V CA 1.400 63.781 62.300 0.134 0.000 1.143 35 V CB -1.591 30.299 31.823 0.112 0.000 0.726 35 V HN 0.757 nan 8.190 nan 0.000 0.507 36 Q N 0.922 120.749 119.800 0.045 0.000 2.224 36 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 36 Q C 1.766 177.763 176.000 -0.005 0.000 0.970 36 Q CA 1.497 57.307 55.803 0.013 0.000 0.865 36 Q CB -0.279 28.462 28.738 0.005 0.000 0.922 36 Q HN 0.763 nan 8.270 nan 0.000 0.445 37 E N -0.743 119.454 120.200 -0.005 0.000 2.368 37 E HA 0.088 4.438 4.350 -0.000 0.000 0.188 37 E C -0.697 175.889 176.600 -0.022 0.000 1.061 37 E CA -0.115 56.265 56.400 -0.032 0.000 0.933 37 E CB 0.406 30.089 29.700 -0.029 0.000 1.091 37 E HN 0.018 nan 8.360 nan 0.000 0.458 38 V N 2.871 122.780 119.914 -0.010 0.000 2.585 38 V HA 0.136 4.256 4.120 -0.000 0.000 0.296 38 V C -1.997 174.087 176.094 -0.017 0.000 1.035 38 V CA -1.647 60.649 62.300 -0.007 0.000 1.084 38 V CB 0.621 32.437 31.823 -0.012 0.000 0.953 38 V HN 0.169 nan 8.190 nan 0.000 0.483 39 P HA 0.229 nan 4.420 nan 0.000 0.274 39 P C 0.714 178.007 177.300 -0.012 0.000 1.231 39 P CA -0.236 62.856 63.100 -0.013 0.000 0.790 39 P CB 1.307 33.005 31.700 -0.002 0.000 0.951 40 S N 1.052 116.744 115.700 -0.014 0.000 2.402 40 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 40 S C 1.570 176.167 174.600 -0.005 0.000 1.030 40 S CA 1.792 59.985 58.200 -0.011 0.000 1.003 40 S CB -0.742 62.452 63.200 -0.011 0.000 0.813 40 S HN 0.753 nan 8.310 nan 0.000 0.477 41 S N 0.594 116.294 115.700 0.000 0.000 2.803 41 S HA 0.480 4.950 4.470 -0.000 0.000 0.228 41 S C 0.489 175.096 174.600 0.012 0.000 0.953 41 S CA -0.092 58.112 58.200 0.007 0.000 0.983 41 S CB -0.002 63.206 63.200 0.012 0.000 0.784 41 S HN 0.485 nan 8.310 nan 0.000 0.498 42 G N 0.403 109.205 108.800 0.005 0.000 2.623 42 G HA2 0.568 4.528 3.960 -0.000 0.000 0.290 42 G HA3 0.568 4.528 3.960 -0.000 0.000 0.290 42 G C -1.777 173.113 174.900 -0.017 0.000 1.437 42 G CA -1.191 43.913 45.100 0.007 0.000 0.798 42 G HN 0.320 nan 8.290 nan 0.000 0.488 43 R N -0.123 120.361 120.500 -0.027 0.000 2.514 43 R HA 0.648 4.987 4.340 -0.000 0.000 0.301 43 R C 0.379 176.558 176.300 -0.203 0.000 0.962 43 R CA -0.329 55.702 56.100 -0.116 0.000 0.882 43 R CB 1.425 31.654 30.300 -0.119 0.000 1.143 43 R HN 0.742 nan 8.270 nan 0.000 0.452 44 S N 2.801 118.343 115.700 -0.263 0.000 2.687 44 S HA 0.495 4.965 4.470 -0.000 0.000 0.283 44 S C -0.633 173.673 174.600 -0.490 0.000 1.170 44 S CA -0.642 57.425 58.200 -0.222 0.000 1.008 44 S CB 1.335 64.482 63.200 -0.088 0.000 1.026 44 S HN 0.705 nan 8.310 nan 0.000 0.541 45 H N 0.378 119.426 119.070 -0.038 0.000 2.954 45 H HA 0.449 5.004 4.556 -0.000 0.000 0.361 45 H C -0.811 174.457 175.328 -0.100 0.000 1.122 45 H CA -0.796 55.219 56.048 -0.055 0.000 1.217 45 H CB 1.572 31.276 29.762 -0.097 0.000 1.776 45 H HN 0.443 nan 8.280 nan 0.000 0.533 46 R N 2.199 122.710 120.500 0.018 0.000 2.343 46 R HA 0.490 4.830 4.340 -0.000 0.000 0.320 46 R C -0.514 175.765 176.300 -0.035 0.000 0.956 46 R CA -0.596 55.440 56.100 -0.107 0.000 0.836 46 R CB 1.576 31.798 30.300 -0.130 0.000 1.151 46 R HN 0.666 nan 8.270 nan 0.000 0.450 47 I N 2.338 122.854 120.570 -0.091 0.000 2.619 47 I HA 0.303 4.472 4.170 -0.000 0.000 0.292 47 I C -1.163 174.955 176.117 0.001 0.000 1.100 47 I CA -1.192 60.079 61.300 -0.049 0.000 1.043 47 I CB 1.941 39.897 38.000 -0.073 0.000 1.239 47 I HN 0.526 nan 8.210 nan 0.000 0.420 48 Y N 6.381 126.592 120.300 -0.148 0.000 2.346 48 Y HA 0.442 4.992 4.550 -0.000 0.000 0.330 48 Y C -0.114 175.884 175.900 0.164 0.000 1.178 48 Y CA 0.298 58.352 58.100 -0.077 0.000 1.331 48 Y CB 1.181 39.342 38.460 -0.499 0.000 1.253 48 Y HN 0.505 nan 8.280 nan 0.000 0.529 49 S N 4.646 120.042 115.700 -0.507 0.000 2.519 49 S HA 0.308 4.777 4.470 -0.000 0.000 0.309 49 S C 0.233 174.608 174.600 -0.375 0.000 1.100 49 S CA -0.588 57.509 58.200 -0.172 0.000 1.059 49 S CB 0.379 63.684 63.200 0.176 0.000 1.008 49 S HN 0.951 nan 8.310 nan 0.000 0.478 50 H N 3.368 122.325 119.070 -0.188 0.000 2.389 50 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 50 H C 1.576 176.890 175.328 -0.023 0.000 1.081 50 H CA 1.122 57.167 56.048 -0.004 0.000 1.345 50 H CB 0.263 30.084 29.762 0.098 0.000 1.393 50 H HN 0.565 nan 8.280 nan 0.000 0.520 51 K N 0.214 120.662 120.400 0.080 0.000 2.097 51 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 51 K C 2.294 178.934 176.600 0.066 0.000 1.049 51 K CA 1.851 58.162 56.287 0.040 0.000 0.933 51 K CB 0.063 32.545 32.500 -0.030 0.000 0.717 51 K HN 0.397 nan 8.250 nan 0.000 0.442 52 T N -4.537 110.073 114.554 0.094 0.000 3.023 52 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 52 T C 1.455 176.207 174.700 0.086 0.000 1.050 52 T CA 0.535 62.714 62.100 0.132 0.000 1.088 52 T CB 0.716 69.746 68.868 0.271 0.000 0.946 52 T HN 0.287 nan 8.240 nan 0.000 0.480 53 G N 2.515 111.310 108.800 -0.009 0.000 2.157 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 53 G C 0.114 175.104 174.900 0.149 0.000 0.979 53 G CA 0.247 45.396 45.100 0.082 0.000 0.650 53 G HN 1.002 nan 8.290 nan 0.000 0.529 54 R N -1.271 119.231 120.500 0.003 0.000 2.930 54 R HA 0.808 5.148 4.340 -0.000 0.000 0.257 54 R C -0.770 175.559 176.300 0.049 0.000 1.107 54 R CA -0.893 55.256 56.100 0.083 0.000 0.999 54 R CB 1.491 31.802 30.300 0.020 0.000 1.209 54 R HN 0.196 nan 8.270 nan 0.000 0.486 55 V N 2.253 122.228 119.914 0.101 0.000 2.406 55 V HA 0.223 4.342 4.120 -0.000 0.000 0.272 55 V C 0.165 176.222 176.094 -0.062 0.000 1.043 55 V CA -0.388 61.956 62.300 0.074 0.000 0.915 55 V CB 0.745 32.608 31.823 0.068 0.000 0.988 55 V HN 0.587 nan 8.190 nan 0.000 0.466 56 H N 3.314 122.312 119.070 -0.121 0.000 2.505 56 H HA 0.408 4.964 4.556 -0.000 0.000 0.351 56 H C -0.904 174.300 175.328 -0.206 0.000 1.151 56 H CA -0.388 55.589 56.048 -0.118 0.000 1.339 56 H CB 1.325 30.856 29.762 -0.385 0.000 1.483 56 H HN 0.640 nan 8.280 nan 0.000 0.558 57 H N 1.771 120.859 119.070 0.030 0.000 2.638 57 H HA 0.291 4.846 4.556 -0.000 0.000 0.303 57 H C -0.383 174.950 175.328 0.007 0.000 1.034 57 H CA -0.371 55.683 56.048 0.010 0.000 1.225 57 H CB 0.396 30.163 29.762 0.009 0.000 1.394 57 H HN 0.213 nan 8.280 nan 0.000 0.477 58 L N 3.973 125.240 121.223 0.074 0.000 2.322 58 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 58 L C 0.471 177.401 176.870 0.099 0.000 1.014 58 L CA -0.543 54.343 54.840 0.077 0.000 0.815 58 L CB 1.926 44.021 42.059 0.062 0.000 1.247 58 L HN 0.587 nan 8.230 nan 0.000 0.421 59 L N 2.151 123.420 121.223 0.076 0.000 2.741 59 L HA 0.243 4.583 4.340 -0.000 0.000 0.237 59 L C 0.362 177.272 176.870 0.066 0.000 1.178 59 L CA 0.127 55.003 54.840 0.060 0.000 0.973 59 L CB -0.289 41.796 42.059 0.043 0.000 1.255 59 L HN 0.800 nan 8.230 nan 0.000 0.498 60 S N -3.701 112.069 115.700 0.117 0.000 2.595 60 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 60 S C -0.203 174.495 174.600 0.164 0.000 1.145 60 S CA -0.769 57.501 58.200 0.117 0.000 0.825 60 S CB 1.572 64.823 63.200 0.085 0.000 1.107 60 S HN -0.055 nan 8.310 nan 0.000 0.461 61 D N 0.436 120.918 120.400 0.138 0.000 2.178 61 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 61 D C 1.748 178.048 176.300 -0.000 0.000 0.974 61 D CA 0.989 55.025 54.000 0.059 0.000 0.841 61 D CB -0.223 40.616 40.800 0.066 0.000 0.953 61 D HN 0.372 nan 8.370 nan 0.000 0.478 62 L N 1.216 122.471 121.223 0.053 0.000 2.056 62 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 62 L C 1.836 178.769 176.870 0.106 0.000 1.078 62 L CA 1.690 56.571 54.840 0.069 0.000 0.749 62 L CB -0.464 41.650 42.059 0.092 0.000 0.901 62 L HN -0.063 nan 8.230 nan 0.000 0.433 63 E N -0.820 119.469 120.200 0.148 0.000 2.110 63 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 63 E C 2.094 178.849 176.600 0.257 0.000 0.988 63 E CA 1.294 57.861 56.400 0.278 0.000 0.804 63 E CB -0.255 29.565 29.700 0.200 0.000 0.745 63 E HN 0.418 nan 8.360 nan 0.000 0.458 64 L N 0.868 122.125 121.223 0.056 0.000 2.046 64 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 64 L C 2.185 179.017 176.870 -0.062 0.000 1.077 64 L CA 2.020 56.801 54.840 -0.098 0.000 0.747 64 L CB -0.572 41.165 42.059 -0.536 0.000 0.896 64 L HN 0.011 nan 8.230 nan 0.000 0.432 65 A N -1.000 121.773 122.820 -0.080 0.000 1.902 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 65 A C 2.256 179.774 177.584 -0.110 0.000 1.181 65 A CA 2.082 54.066 52.037 -0.090 0.000 0.623 65 A CB -1.130 17.835 19.000 -0.058 0.000 0.818 65 A HN 0.323 nan 8.150 nan 0.000 0.443 66 V N -1.233 118.624 119.914 -0.095 0.000 2.358 66 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 66 V C 2.258 178.090 176.094 -0.437 0.000 1.047 66 V CA 2.008 64.134 62.300 -0.290 0.000 1.035 66 V CB -0.961 30.672 31.823 -0.316 0.000 0.658 66 V HN 0.636 nan 8.190 nan 0.000 0.452 67 F N 0.644 120.324 119.950 -0.450 0.000 2.069 67 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 67 F C 2.076 177.693 175.800 -0.304 0.000 1.113 67 F CA 1.826 59.563 58.000 -0.439 0.000 1.214 67 F CB -0.344 38.568 39.000 -0.146 0.000 0.978 67 F HN 0.022 nan 8.300 nan 0.000 0.474 68 L N -0.545 120.557 121.223 -0.201 0.000 2.083 68 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 68 L C 2.497 179.200 176.870 -0.278 0.000 1.083 68 L CA 1.446 56.143 54.840 -0.239 0.000 0.752 68 L CB -0.901 41.109 42.059 -0.081 0.000 0.899 68 L HN 0.138 nan 8.230 nan 0.000 0.433 69 S N -0.025 115.515 115.700 -0.267 0.000 2.368 69 S HA -0.082 4.387 4.470 -0.000 0.000 0.224 69 S C 1.969 176.507 174.600 -0.103 0.000 1.029 69 S CA 1.028 59.123 58.200 -0.175 0.000 0.988 69 S CB -0.207 62.890 63.200 -0.171 0.000 0.838 69 S HN 0.282 nan 8.310 nan 0.000 0.462 70 L N 1.136 122.178 121.223 -0.301 0.000 2.056 70 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 70 L C 2.663 179.351 176.870 -0.302 0.000 1.078 70 L CA 1.325 55.984 54.840 -0.302 0.000 0.749 70 L CB -0.513 41.254 42.059 -0.487 0.000 0.901 70 L HN 0.255 nan 8.230 nan 0.000 0.433 71 E N -0.288 119.606 120.200 -0.509 0.000 2.209 71 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 71 E C 1.919 178.397 176.600 -0.203 0.000 0.993 71 E CA 1.250 57.363 56.400 -0.479 0.000 0.819 71 E CB -0.291 28.961 29.700 -0.747 0.000 0.745 71 E HN 0.475 nan 8.360 nan 0.000 0.477 72 W N 1.284 122.418 121.300 -0.276 0.000 2.518 72 W HA 0.083 4.743 4.660 -0.000 0.000 0.273 72 W C 0.033 176.480 176.519 -0.121 0.000 1.247 72 W CA 0.329 57.573 57.345 -0.168 0.000 1.288 72 W CB 0.358 29.765 29.460 -0.087 0.000 1.107 72 W HN -0.180 nan 8.180 nan 0.000 0.586 73 E N 0.903 121.118 120.200 0.025 0.000 2.366 73 E HA -0.056 4.294 4.350 -0.000 0.000 0.266 73 E C 1.602 178.052 176.600 -0.249 0.000 1.015 73 E CA 0.767 57.090 56.400 -0.127 0.000 0.906 73 E CB 1.174 30.885 29.700 0.018 0.000 0.979 73 E HN 0.274 nan 8.360 nan 0.000 0.443 74 S N 1.976 117.473 115.700 -0.339 0.000 2.399 74 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 74 S C 1.782 176.292 174.600 -0.150 0.000 1.022 74 S CA 1.340 59.388 58.200 -0.253 0.000 0.983 74 S CB -0.166 62.877 63.200 -0.263 0.000 0.803 74 S HN 0.457 nan 8.310 nan 0.000 0.480 75 S N 0.830 116.460 115.700 -0.118 0.000 2.481 75 S HA 0.139 4.609 4.470 -0.000 0.000 0.231 75 S C 0.626 175.202 174.600 -0.041 0.000 0.996 75 S CA -0.026 58.134 58.200 -0.066 0.000 0.942 75 S CB -0.766 62.406 63.200 -0.047 0.000 0.768 75 S HN 0.318 nan 8.310 nan 0.000 0.520 76 V N 2.769 122.650 119.914 -0.056 0.000 2.521 76 V HA 0.182 4.301 4.120 -0.000 0.000 0.286 76 V C 1.108 177.165 176.094 -0.063 0.000 1.034 76 V CA 0.098 62.365 62.300 -0.056 0.000 1.045 76 V CB 0.792 32.558 31.823 -0.095 0.000 0.974 76 V HN 0.474 nan 8.190 nan 0.000 0.480 77 L N 2.388 123.583 121.223 -0.046 0.000 2.388 77 L HA 0.392 4.732 4.340 -0.000 0.000 0.209 77 L C 0.474 177.334 176.870 -0.016 0.000 1.061 77 L CA 0.587 55.410 54.840 -0.028 0.000 0.834 77 L CB 0.300 42.349 42.059 -0.017 0.000 1.029 77 L HN 0.612 nan 8.230 nan 0.000 0.473 78 D N -0.778 119.603 120.400 -0.031 0.000 2.661 78 D HA 0.511 5.151 4.640 -0.000 0.000 0.228 78 D C -1.313 174.961 176.300 -0.043 0.000 1.210 78 D CA -0.339 53.659 54.000 -0.003 0.000 0.826 78 D CB 2.603 43.417 40.800 0.025 0.000 1.542 78 D HN -0.133 nan 8.370 nan 0.000 0.447 79 I N 2.247 122.840 120.570 0.038 0.000 2.500 79 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 79 I C -0.221 175.990 176.117 0.156 0.000 1.063 79 I CA -0.594 60.750 61.300 0.074 0.000 1.062 79 I CB 1.815 39.875 38.000 0.100 0.000 1.223 79 I HN 0.044 nan 8.210 nan 0.000 0.435 80 R N 5.760 126.243 120.500 -0.029 0.000 2.312 80 R HA 0.221 4.561 4.340 -0.000 0.000 0.310 80 R C -0.279 176.066 176.300 0.074 0.000 1.064 80 R CA -0.649 55.249 56.100 -0.336 0.000 0.983 80 R CB 1.203 30.996 30.300 -0.845 0.000 1.139 80 R HN 0.559 nan 8.270 nan 0.000 0.536 81 E N 3.739 124.140 120.200 0.335 0.000 2.373 81 E HA -0.027 4.323 4.350 -0.000 0.000 0.263 81 E C -0.471 176.300 176.600 0.284 0.000 1.073 81 E CA -0.365 56.156 56.400 0.202 0.000 0.894 81 E CB 0.722 30.533 29.700 0.185 0.000 1.008 81 E HN 0.287 nan 8.360 nan 0.000 0.420 82 Q N 0.414 120.278 119.800 0.107 0.000 2.443 82 Q HA -0.242 4.098 4.340 -0.000 0.000 0.337 82 Q C -0.866 175.354 176.000 0.366 0.000 1.401 82 Q CA 0.748 56.674 55.803 0.205 0.000 0.943 82 Q CB -2.670 26.178 28.738 0.183 0.000 1.177 82 Q HN 0.546 nan 8.270 nan 0.000 0.394 83 F N 3.114 123.207 119.950 0.239 0.000 2.445 83 F HA 0.329 4.856 4.527 -0.000 0.000 0.359 83 F C -1.705 174.190 175.800 0.158 0.000 1.101 83 F CA -2.200 55.972 58.000 0.288 0.000 1.177 83 F CB 0.937 40.102 39.000 0.274 0.000 1.110 83 F HN 0.009 nan 8.300 nan 0.000 0.522 84 P HA 0.109 nan 4.420 nan 0.000 0.275 84 P C -1.089 175.878 177.300 -0.555 0.000 1.227 84 P CA -0.031 62.708 63.100 -0.602 0.000 0.781 84 P CB 1.237 32.404 31.700 -0.890 0.000 0.906 85 L N 3.360 124.250 121.223 -0.555 0.000 2.282 85 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 85 L C 0.819 177.370 176.870 -0.531 0.000 1.033 85 L CA -1.432 52.944 54.840 -0.773 0.000 0.807 85 L CB 1.083 42.437 42.059 -1.175 0.000 1.209 85 L HN 0.276 nan 8.230 nan 0.000 0.423 86 L N 7.805 128.867 121.223 -0.269 0.000 2.660 86 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 86 L C -1.172 175.620 176.870 -0.129 0.000 1.194 86 L CA -0.480 54.280 54.840 -0.134 0.000 0.945 86 L CB 0.206 42.278 42.059 0.022 0.000 1.212 86 L HN 0.396 nan 8.230 nan 0.000 0.490 87 P HA -0.199 nan 4.420 nan 0.000 0.218 87 P C 1.323 178.577 177.300 -0.077 0.000 1.148 87 P CA 1.681 64.711 63.100 -0.117 0.000 0.822 87 P CB 0.050 31.661 31.700 -0.148 0.000 0.784 88 S N -0.892 114.771 115.700 -0.063 0.000 2.423 88 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 88 S C 1.717 176.308 174.600 -0.016 0.000 1.014 88 S CA 1.095 59.268 58.200 -0.045 0.000 0.965 88 S CB -0.975 62.201 63.200 -0.039 0.000 0.785 88 S HN 0.071 nan 8.310 nan 0.000 0.495 89 D N 2.101 122.510 120.400 0.015 0.000 2.120 89 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 89 D C 2.413 178.755 176.300 0.069 0.000 0.972 89 D CA 1.991 56.022 54.000 0.051 0.000 0.837 89 D CB -0.731 40.151 40.800 0.137 0.000 0.989 89 D HN 0.710 nan 8.370 nan 0.000 0.469 90 T N -0.471 114.126 114.554 0.072 0.000 2.881 90 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 90 T C 1.969 176.776 174.700 0.179 0.000 1.068 90 T CA 0.834 62.982 62.100 0.079 0.000 1.131 90 T CB -0.028 68.870 68.868 0.051 0.000 0.871 90 T HN 0.043 nan 8.240 nan 0.000 0.479 91 R N 0.735 121.305 120.500 0.115 0.000 2.073 91 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 91 R C 2.708 179.036 176.300 0.047 0.000 1.134 91 R CA 1.747 57.879 56.100 0.054 0.000 0.952 91 R CB -0.363 29.888 30.300 -0.082 0.000 0.850 91 R HN 0.388 nan 8.270 nan 0.000 0.433 92 Q N 0.724 120.536 119.800 0.019 0.000 2.119 92 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 92 Q C 1.922 177.926 176.000 0.007 0.000 0.972 92 Q CA 1.692 57.498 55.803 0.004 0.000 0.847 92 Q CB -0.129 28.604 28.738 -0.010 0.000 0.903 92 Q HN 0.501 nan 8.270 nan 0.000 0.433 93 I N -0.010 120.567 120.570 0.012 0.000 2.226 93 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 93 I C 2.162 178.277 176.117 -0.003 0.000 1.100 93 I CA 0.976 62.273 61.300 -0.005 0.000 1.374 93 I CB -0.533 37.459 38.000 -0.012 0.000 1.057 93 I HN 0.268 nan 8.210 nan 0.000 0.413 94 A N 1.166 124.001 122.820 0.024 0.000 1.902 94 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 94 A C 2.300 179.896 177.584 0.019 0.000 1.181 94 A CA 1.439 53.489 52.037 0.023 0.000 0.623 94 A CB -0.762 18.293 19.000 0.092 0.000 0.818 94 A HN 0.352 nan 8.150 nan 0.000 0.443 95 I N 0.069 120.653 120.570 0.023 0.000 2.127 95 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 95 I C 1.813 177.930 176.117 0.001 0.000 1.075 95 I CA 1.699 63.005 61.300 0.010 0.000 1.334 95 I CB -0.478 37.524 38.000 0.005 0.000 1.040 95 I HN 0.290 nan 8.210 nan 0.000 0.405 96 D N 0.318 120.716 120.400 -0.004 0.000 2.178 96 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 96 D C 2.288 178.582 176.300 -0.011 0.000 0.974 96 D CA 1.714 55.708 54.000 -0.009 0.000 0.841 96 D CB -0.160 40.631 40.800 -0.015 0.000 0.953 96 D HN 0.384 nan 8.370 nan 0.000 0.478 97 S N -0.524 115.168 115.700 -0.012 0.000 2.496 97 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 97 S C 1.651 176.245 174.600 -0.010 0.000 0.996 97 S CA 0.574 58.765 58.200 -0.015 0.000 0.927 97 S CB 0.156 63.341 63.200 -0.025 0.000 0.774 97 S HN 0.289 nan 8.310 nan 0.000 0.524 98 G N 1.102 109.899 108.800 -0.005 0.000 2.289 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.280 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.280 98 G C -0.306 174.592 174.900 -0.003 0.000 1.089 98 G CA 0.211 45.310 45.100 -0.002 0.000 0.939 98 G HN 0.591 nan 8.290 nan 0.000 0.499 99 I N -0.564 120.004 120.570 -0.003 0.000 2.582 99 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 99 I C 0.394 176.514 176.117 0.004 0.000 1.066 99 I CA -1.057 60.238 61.300 -0.008 0.000 1.053 99 I CB 1.953 39.936 38.000 -0.028 0.000 1.241 99 I HN -0.049 nan 8.210 nan 0.000 0.421 100 K N 4.624 125.029 120.400 0.007 0.000 2.383 100 K HA 0.134 4.453 4.320 -0.000 0.000 0.286 100 K C 0.030 176.652 176.600 0.036 0.000 1.051 100 K CA -0.375 55.929 56.287 0.029 0.000 0.974 100 K CB 0.232 32.745 32.500 0.022 0.000 0.968 100 K HN 0.452 nan 8.250 nan 0.000 0.475 101 H N 4.092 123.151 119.070 -0.018 0.000 2.871 101 H HA 0.045 4.601 4.556 -0.000 0.000 0.355 101 H C -2.225 173.092 175.328 -0.018 0.000 1.092 101 H CA -1.491 54.542 56.048 -0.024 0.000 1.420 101 H CB 0.623 30.367 29.762 -0.029 0.000 1.400 101 H HN 0.304 nan 8.280 nan 0.000 0.604 102 P HA -0.015 nan 4.420 nan 0.000 0.263 102 P C -0.991 176.423 177.300 0.190 0.000 1.195 102 P CA 0.281 63.398 63.100 0.029 0.000 0.762 102 P CB 0.510 32.164 31.700 -0.075 0.000 0.799 103 V N 5.278 125.250 119.914 0.098 0.000 2.841 103 V HA 0.504 4.623 4.120 -0.000 0.000 0.310 103 V C -0.436 175.683 176.094 0.041 0.000 1.090 103 V CA -0.552 61.795 62.300 0.079 0.000 0.930 103 V CB 2.589 34.448 31.823 0.060 0.000 1.014 103 V HN 0.323 nan 8.190 nan 0.000 0.425 104 I N 4.105 124.694 120.570 0.032 0.000 2.571 104 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 104 I C 0.238 176.359 176.117 0.008 0.000 1.115 104 I CA -0.691 60.614 61.300 0.009 0.000 1.045 104 I CB 2.034 40.028 38.000 -0.011 0.000 1.238 104 I HN 0.666 nan 8.210 nan 0.000 0.424 105 R N 3.953 124.454 120.500 0.002 0.000 3.405 105 R HA -0.223 4.117 4.340 -0.000 0.000 0.258 105 R C 1.049 177.354 176.300 0.008 0.000 1.030 105 R CA 0.840 56.941 56.100 0.002 0.000 0.691 105 R CB -2.112 28.186 30.300 -0.002 0.000 1.093 105 R HN 1.252 nan 8.270 nan 0.000 0.448 106 G N -2.058 106.749 108.800 0.010 0.000 2.189 106 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 106 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 106 G C 0.145 175.053 174.900 0.012 0.000 0.975 106 G CA 0.281 45.387 45.100 0.010 0.000 0.644 106 G HN 0.341 nan 8.290 nan 0.000 0.537 107 V N 1.510 121.436 119.914 0.020 0.000 2.384 107 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 107 V C -0.178 175.936 176.094 0.034 0.000 1.020 107 V CA -1.333 60.983 62.300 0.026 0.000 0.850 107 V CB 1.736 33.586 31.823 0.044 0.000 0.987 107 V HN 0.218 nan 8.190 nan 0.000 0.436 108 D N 4.032 124.434 120.400 0.002 0.000 2.487 108 D HA 0.117 4.757 4.640 -0.000 0.000 0.243 108 D C 0.189 176.522 176.300 0.055 0.000 1.154 108 D CA 0.256 54.250 54.000 -0.010 0.000 0.876 108 D CB 0.750 41.416 40.800 -0.224 0.000 1.161 108 D HN 0.395 nan 8.370 nan 0.000 0.478 109 Q N 0.829 120.719 119.800 0.150 0.000 2.230 109 Q HA 0.312 4.652 4.340 -0.000 0.000 0.248 109 Q C -0.281 175.829 176.000 0.184 0.000 0.915 109 Q CA -0.812 55.098 55.803 0.178 0.000 0.900 109 Q CB 1.795 30.621 28.738 0.148 0.000 1.229 109 Q HN 0.179 nan 8.270 nan 0.000 0.439 110 V N 3.686 123.700 119.914 0.166 0.000 2.470 110 V HA 0.087 4.207 4.120 -0.000 0.000 0.276 110 V C 0.724 176.762 176.094 -0.093 0.000 1.040 110 V CA 0.194 62.451 62.300 -0.071 0.000 1.008 110 V CB 0.022 31.609 31.823 -0.393 0.000 0.990 110 V HN 0.669 nan 8.190 nan 0.000 0.477 111 M N 4.455 123.963 119.600 -0.154 0.000 2.228 111 M HA 0.426 4.905 4.480 -0.000 0.000 0.326 111 M C 0.251 176.429 176.300 -0.202 0.000 1.122 111 M CA 0.303 55.514 55.300 -0.148 0.000 1.161 111 M CB 1.383 33.861 32.600 -0.205 0.000 1.437 111 M HN 0.786 nan 8.290 nan 0.000 0.465 112 S N 0.061 115.727 115.700 -0.056 0.000 2.541 112 S HA 0.571 5.041 4.470 -0.000 0.000 0.271 112 S C -0.884 173.814 174.600 0.165 0.000 1.133 112 S CA -0.965 57.252 58.200 0.028 0.000 0.876 112 S CB 1.902 65.165 63.200 0.105 0.000 1.105 112 S HN 0.604 nan 8.310 nan 0.000 0.470 113 T N 2.413 117.150 114.554 0.305 0.000 2.795 113 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 113 T C 0.369 175.211 174.700 0.238 0.000 0.980 113 T CA -0.515 61.820 62.100 0.392 0.000 1.012 113 T CB 1.205 70.461 68.868 0.647 0.000 0.936 113 T HN 0.645 nan 8.240 nan 0.000 0.457 114 D N 1.605 122.076 120.400 0.119 0.000 2.123 114 D HA -0.042 4.598 4.640 -0.000 0.000 0.196 114 D C 0.019 176.001 176.300 -0.529 0.000 0.992 114 D CA 1.655 55.529 54.000 -0.210 0.000 0.833 114 D CB 0.057 40.733 40.800 -0.207 0.000 0.954 114 D HN 0.434 nan 8.370 nan 0.000 0.455 115 F N -0.681 119.330 119.950 0.102 0.000 2.588 115 F HA 0.339 4.865 4.527 -0.000 0.000 0.314 115 F C -0.672 175.033 175.800 -0.160 0.000 1.134 115 F CA -1.116 56.879 58.000 -0.007 0.000 0.961 115 F CB 1.792 40.746 39.000 -0.076 0.000 1.239 115 F HN -0.333 nan 8.300 nan 0.000 0.448 116 L N 4.765 125.952 121.223 -0.059 0.000 2.319 116 L HA 0.813 5.153 4.340 -0.000 0.000 0.281 116 L C -1.311 175.335 176.870 -0.374 0.000 1.005 116 L CA -0.682 53.932 54.840 -0.377 0.000 0.828 116 L CB 1.299 42.986 42.059 -0.621 0.000 1.227 116 L HN 0.369 nan 8.230 nan 0.000 0.415 117 V N 4.130 123.691 119.914 -0.587 0.000 2.459 117 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 117 V C -0.614 175.207 176.094 -0.455 0.000 1.029 117 V CA -0.737 61.189 62.300 -0.623 0.000 0.874 117 V CB 1.740 32.850 31.823 -1.187 0.000 0.985 117 V HN 0.643 nan 8.190 nan 0.000 0.438 118 D N 2.420 122.678 120.400 -0.237 0.000 2.278 118 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 118 D C -0.816 175.458 176.300 -0.044 0.000 1.052 118 D CA -0.006 53.932 54.000 -0.103 0.000 0.834 118 D CB 2.049 42.815 40.800 -0.056 0.000 1.194 118 D HN 0.556 nan 8.370 nan 0.000 0.481 119 C N 1.202 120.518 119.300 0.026 0.000 2.848 119 C HA 0.559 5.019 4.460 -0.000 0.000 0.317 119 C C -0.024 174.983 174.990 0.029 0.000 1.260 119 C CA -0.867 58.178 59.018 0.046 0.000 1.656 119 C CB 2.176 29.990 27.740 0.123 0.000 2.174 119 C HN 0.522 nan 8.230 nan 0.000 0.479 120 K N 1.215 121.620 120.400 0.008 0.000 2.483 120 K HA 0.254 4.574 4.320 -0.000 0.000 0.256 120 K C -0.749 175.843 176.600 -0.013 0.000 0.961 120 K CA -0.020 56.265 56.287 -0.003 0.000 0.873 120 K CB 0.375 32.866 32.500 -0.015 0.000 1.107 120 K HN 0.814 nan 8.250 nan 0.000 0.432 121 D N 2.024 122.417 120.400 -0.012 0.000 2.870 121 D HA -0.150 4.490 4.640 -0.000 0.000 0.228 121 D C 0.183 176.458 176.300 -0.042 0.000 1.147 121 D CA 1.427 55.408 54.000 -0.031 0.000 0.757 121 D CB -0.812 39.965 40.800 -0.039 0.000 1.091 121 D HN 0.820 nan 8.370 nan 0.000 0.429 122 G N 0.015 108.803 108.800 -0.020 0.000 2.543 122 G HA2 0.466 4.426 3.960 -0.000 0.000 0.267 122 G HA3 0.466 4.426 3.960 -0.000 0.000 0.267 122 G C -1.216 173.623 174.900 -0.101 0.000 1.406 122 G CA -0.446 44.639 45.100 -0.024 0.000 1.048 122 G HN -0.039 nan 8.290 nan 0.000 0.548 123 P HA 0.104 nan 4.420 nan 0.000 0.216 123 P C -0.429 176.403 177.300 -0.779 0.000 1.153 123 P CA 0.989 63.794 63.100 -0.492 0.000 0.848 123 P CB 0.075 31.485 31.700 -0.483 0.000 0.787 124 F N -2.101 117.887 119.950 0.063 0.000 2.626 124 F HA 0.212 4.739 4.527 -0.000 0.000 0.311 124 F C 1.450 177.338 175.800 0.147 0.000 1.088 124 F CA -0.932 57.141 58.000 0.122 0.000 0.949 124 F CB 0.975 40.093 39.000 0.196 0.000 1.322 124 F HN -0.214 nan 8.300 nan 0.000 0.461 125 E N 0.144 120.514 120.200 0.284 0.000 2.268 125 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 125 E C -0.031 176.668 176.600 0.165 0.000 0.995 125 E CA 0.854 57.356 56.400 0.170 0.000 0.836 125 E CB 0.624 30.392 29.700 0.113 0.000 0.763 125 E HN 0.622 nan 8.360 nan 0.000 0.491 126 Q N -0.242 119.696 119.800 0.230 0.000 2.327 126 Q HA 0.414 4.754 4.340 -0.000 0.000 0.265 126 Q C -1.903 174.194 176.000 0.162 0.000 0.993 126 Q CA -0.779 55.084 55.803 0.099 0.000 0.885 126 Q CB 1.481 30.228 28.738 0.015 0.000 1.379 126 Q HN 0.202 nan 8.270 nan 0.000 0.408 127 F N 0.704 120.620 119.950 -0.057 0.000 2.645 127 F HA 0.980 5.507 4.527 -0.000 0.000 0.310 127 F C -1.523 174.156 175.800 -0.200 0.000 1.102 127 F CA -0.954 56.979 58.000 -0.112 0.000 0.952 127 F CB 1.146 40.173 39.000 0.045 0.000 1.326 127 F HN 0.483 nan 8.300 nan 0.000 0.456 128 A N 2.254 125.011 122.820 -0.105 0.000 2.356 128 A HA 0.909 5.229 4.320 -0.000 0.000 0.323 128 A C -1.280 176.342 177.584 0.062 0.000 1.119 128 A CA -0.913 50.957 52.037 -0.278 0.000 0.790 128 A CB 1.216 19.676 19.000 -0.901 0.000 1.273 128 A HN 0.805 nan 8.150 nan 0.000 0.452 129 I N 0.743 121.362 120.570 0.082 0.000 2.569 129 I HA 0.362 4.531 4.170 -0.000 0.000 0.290 129 I C -0.808 175.424 176.117 0.192 0.000 1.088 129 I CA -0.618 60.758 61.300 0.128 0.000 1.047 129 I CB 2.389 40.496 38.000 0.178 0.000 1.237 129 I HN 0.729 nan 8.210 nan 0.000 0.421 130 Q N 5.018 124.881 119.800 0.106 0.000 2.333 130 Q HA 0.554 4.894 4.340 -0.000 0.000 0.267 130 Q C -1.696 174.422 176.000 0.196 0.000 1.012 130 Q CA -0.501 55.450 55.803 0.247 0.000 0.824 130 Q CB 2.133 31.141 28.738 0.449 0.000 1.290 130 Q HN 0.464 nan 8.270 nan 0.000 0.449 131 V N 5.031 125.070 119.914 0.208 0.000 2.481 131 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 131 V C -0.345 175.844 176.094 0.158 0.000 1.042 131 V CA -0.495 61.928 62.300 0.205 0.000 0.928 131 V CB 1.483 33.436 31.823 0.217 0.000 0.986 131 V HN 0.692 nan 8.190 nan 0.000 0.462 132 K N 4.743 125.227 120.400 0.139 0.000 2.546 132 K HA 0.487 4.807 4.320 -0.000 0.000 0.264 132 K C -2.995 173.657 176.600 0.087 0.000 0.937 132 K CA -1.767 54.584 56.287 0.108 0.000 0.833 132 K CB 2.787 35.350 32.500 0.105 0.000 1.378 132 K HN 0.283 nan 8.250 nan 0.000 0.432 133 P HA 0.096 nan 4.420 nan 0.000 0.275 133 P C 0.313 177.642 177.300 0.048 0.000 1.227 133 P CA -0.073 63.061 63.100 0.057 0.000 0.781 133 P CB 0.899 32.628 31.700 0.049 0.000 0.906 134 A N 3.980 126.823 122.820 0.038 0.000 1.917 134 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 134 A C 2.242 179.843 177.584 0.029 0.000 1.182 134 A CA 2.428 54.482 52.037 0.028 0.000 0.633 134 A CB -1.627 17.384 19.000 0.017 0.000 0.819 134 A HN 0.589 nan 8.150 nan 0.000 0.448 135 A N -0.417 122.420 122.820 0.028 0.000 2.019 135 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 135 A C 2.377 179.980 177.584 0.031 0.000 1.164 135 A CA 1.839 53.892 52.037 0.027 0.000 0.644 135 A CB -0.828 18.187 19.000 0.024 0.000 0.805 135 A HN 1.141 nan 8.150 nan 0.000 0.449 136 A N -0.258 122.584 122.820 0.038 0.000 2.121 136 A HA 0.068 4.387 4.320 -0.000 0.000 0.218 136 A C 1.849 179.462 177.584 0.047 0.000 1.154 136 A CA 1.059 53.121 52.037 0.043 0.000 0.679 136 A CB -0.545 18.486 19.000 0.052 0.000 0.795 136 A HN 0.493 nan 8.150 nan 0.000 0.458 137 L N -0.539 120.712 121.223 0.047 0.000 2.633 137 L HA -0.113 4.227 4.340 -0.000 0.000 0.235 137 L C 1.962 178.857 176.870 0.041 0.000 1.163 137 L CA 0.394 55.264 54.840 0.050 0.000 0.859 137 L CB -0.285 41.801 42.059 0.045 0.000 0.973 137 L HN 0.402 nan 8.230 nan 0.000 0.451 138 Q N -0.699 119.122 119.800 0.034 0.000 2.384 138 Q HA 0.053 4.393 4.340 -0.000 0.000 0.207 138 Q C 0.112 176.129 176.000 0.028 0.000 0.904 138 Q CA 0.253 56.072 55.803 0.028 0.000 0.933 138 Q CB 0.115 28.867 28.738 0.023 0.000 1.077 138 Q HN 0.379 nan 8.270 nan 0.000 0.522 139 D N 1.107 121.526 120.400 0.031 0.000 2.312 139 D HA 0.028 4.667 4.640 -0.000 0.000 0.252 139 D C 0.753 177.071 176.300 0.030 0.000 1.150 139 D CA 0.112 54.129 54.000 0.028 0.000 0.870 139 D CB 0.978 41.796 40.800 0.030 0.000 1.153 139 D HN -0.038 nan 8.370 nan 0.000 0.457 140 E N 2.398 122.612 120.200 0.024 0.000 2.110 140 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 140 E C 1.595 178.207 176.600 0.021 0.000 0.988 140 E CA 0.604 57.017 56.400 0.022 0.000 0.804 140 E CB 0.130 29.840 29.700 0.017 0.000 0.745 140 E HN 0.286 nan 8.360 nan 0.000 0.458 141 R N 0.976 121.487 120.500 0.018 0.000 2.092 141 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 141 R C 2.146 178.458 176.300 0.020 0.000 1.119 141 R CA 1.764 57.873 56.100 0.014 0.000 0.970 141 R CB -0.875 29.431 30.300 0.012 0.000 0.864 141 R HN 0.028 nan 8.270 nan 0.000 0.440 142 T N 1.188 115.761 114.554 0.032 0.000 2.746 142 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 142 T C 1.704 176.440 174.700 0.060 0.000 1.039 142 T CA 1.536 63.665 62.100 0.048 0.000 1.142 142 T CB -0.177 68.724 68.868 0.056 0.000 0.866 142 T HN 0.147 nan 8.240 nan 0.000 0.444 143 L N 0.594 121.849 121.223 0.054 0.000 2.046 143 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 143 L C 2.734 179.629 176.870 0.042 0.000 1.077 143 L CA 1.408 56.285 54.840 0.062 0.000 0.747 143 L CB -0.559 41.530 42.059 0.051 0.000 0.896 143 L HN 0.347 nan 8.230 nan 0.000 0.432 144 E N 0.234 120.445 120.200 0.019 0.000 2.051 144 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 144 E C 2.186 178.772 176.600 -0.025 0.000 0.991 144 E CA 1.151 57.548 56.400 -0.004 0.000 0.799 144 E CB -0.019 29.675 29.700 -0.011 0.000 0.748 144 E HN 0.433 nan 8.360 nan 0.000 0.449 145 K N 0.537 120.927 120.400 -0.018 0.000 2.148 145 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 145 K C 2.230 178.818 176.600 -0.019 0.000 1.050 145 K CA 0.730 56.992 56.287 -0.041 0.000 0.942 145 K CB -0.068 32.419 32.500 -0.022 0.000 0.724 145 K HN 0.121 nan 8.250 nan 0.000 0.446 146 L N 0.746 121.999 121.223 0.050 0.000 2.093 146 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 146 L C 2.513 179.357 176.870 -0.044 0.000 1.085 146 L CA 1.013 55.924 54.840 0.118 0.000 0.755 146 L CB -0.261 41.958 42.059 0.267 0.000 0.904 146 L HN 0.154 nan 8.230 nan 0.000 0.435 147 E N 0.716 120.897 120.200 -0.031 0.000 2.110 147 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 147 E C 2.144 178.659 176.600 -0.142 0.000 0.988 147 E CA 1.289 57.644 56.400 -0.074 0.000 0.804 147 E CB -0.217 29.466 29.700 -0.028 0.000 0.745 147 E HN 0.382 nan 8.360 nan 0.000 0.458 148 L N 0.243 121.383 121.223 -0.139 0.000 2.046 148 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 148 L C 2.693 179.433 176.870 -0.216 0.000 1.077 148 L CA 1.822 56.566 54.840 -0.159 0.000 0.747 148 L CB -0.499 41.451 42.059 -0.180 0.000 0.896 148 L HN 0.286 nan 8.230 nan 0.000 0.432 149 E N 0.462 120.495 120.200 -0.278 0.000 2.051 149 E HA -0.273 4.076 4.350 -0.000 0.000 0.192 149 E C 2.386 178.606 176.600 -0.634 0.000 0.991 149 E CA 1.061 57.233 56.400 -0.379 0.000 0.799 149 E CB 0.012 29.553 29.700 -0.265 0.000 0.748 149 E HN 0.242 nan 8.360 nan 0.000 0.449 150 R N 0.431 120.383 120.500 -0.913 0.000 2.083 150 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 150 R C 2.401 178.511 176.300 -0.317 0.000 1.137 150 R CA 1.777 57.362 56.100 -0.859 0.000 0.951 150 R CB -0.105 29.894 30.300 -0.501 0.000 0.851 150 R HN 0.138 nan 8.270 nan 0.000 0.434 151 R N -0.980 119.385 120.500 -0.224 0.000 2.115 151 R HA -0.180 4.160 4.340 -0.000 0.000 0.230 151 R C 2.207 178.427 176.300 -0.134 0.000 1.111 151 R CA 1.548 57.570 56.100 -0.131 0.000 0.976 151 R CB -0.496 29.744 30.300 -0.100 0.000 0.870 151 R HN 0.340 nan 8.270 nan 0.000 0.445 152 Y N 0.162 120.264 120.300 -0.330 0.000 2.097 152 Y HA -0.281 4.268 4.550 -0.000 0.000 0.282 152 Y C 1.738 177.373 175.900 -0.441 0.000 1.152 152 Y CA 1.618 59.456 58.100 -0.438 0.000 1.136 152 Y CB -0.379 37.695 38.460 -0.643 0.000 0.975 152 Y HN 0.032 nan 8.280 nan 0.000 0.498 153 W N 0.594 121.867 121.300 -0.044 0.000 2.402 153 W HA -0.138 4.522 4.660 -0.000 0.000 0.286 153 W C 2.700 179.154 176.519 -0.109 0.000 1.221 153 W CA 1.217 58.521 57.345 -0.068 0.000 1.257 153 W CB -0.464 28.998 29.460 0.004 0.000 1.120 153 W HN 0.179 nan 8.180 nan 0.000 0.551 154 Q N 0.812 120.645 119.800 0.055 0.000 2.084 154 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 154 Q C 2.059 178.038 176.000 -0.035 0.000 0.978 154 Q CA 1.816 57.627 55.803 0.014 0.000 0.844 154 Q CB -0.337 28.390 28.738 -0.017 0.000 0.898 154 Q HN 0.380 nan 8.270 nan 0.000 0.426 155 Q N -0.049 119.683 119.800 -0.114 0.000 2.181 155 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 155 Q C 1.468 177.387 176.000 -0.135 0.000 0.980 155 Q CA 1.276 56.992 55.803 -0.145 0.000 0.862 155 Q CB 0.107 28.708 28.738 -0.228 0.000 0.905 155 Q HN 0.307 nan 8.270 nan 0.000 0.429 156 K N 0.015 120.333 120.400 -0.136 0.000 2.404 156 K HA 0.011 4.330 4.320 -0.000 0.000 0.194 156 K C -0.079 176.546 176.600 0.040 0.000 1.023 156 K CA 0.050 56.302 56.287 -0.059 0.000 1.094 156 K CB 0.651 33.121 32.500 -0.049 0.000 0.841 156 K HN 0.049 nan 8.250 nan 0.000 0.523 157 Q N -0.194 119.631 119.800 0.041 0.000 2.494 157 Q HA -0.196 4.144 4.340 -0.000 0.000 0.272 157 Q C -0.552 175.492 176.000 0.074 0.000 1.145 157 Q CA 1.015 56.848 55.803 0.050 0.000 0.943 157 Q CB -2.262 26.500 28.738 0.039 0.000 1.338 157 Q HN 0.429 nan 8.270 nan 0.000 0.492 158 I N 1.242 121.888 120.570 0.126 0.000 2.362 158 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 158 I C -2.001 174.131 176.117 0.024 0.000 0.994 158 I CA -2.235 59.123 61.300 0.098 0.000 1.158 158 I CB 1.746 39.862 38.000 0.193 0.000 1.315 158 I HN -0.239 nan 8.210 nan 0.000 0.451 159 P HA -0.079 nan 4.420 nan 0.000 0.265 159 P C -1.386 175.790 177.300 -0.206 0.000 1.193 159 P CA 0.201 63.089 63.100 -0.354 0.000 0.765 159 P CB 0.270 31.467 31.700 -0.838 0.000 0.823 160 W N 5.803 126.772 121.300 -0.551 0.000 2.739 160 W HA 0.621 5.281 4.660 -0.000 0.000 0.331 160 W C -2.008 174.178 176.519 -0.556 0.000 1.049 160 W CA -0.349 56.784 57.345 -0.353 0.000 1.234 160 W CB 0.899 30.301 29.460 -0.097 0.000 1.404 160 W HN 0.218 nan 8.180 nan 0.000 0.477 161 F N 5.679 125.270 119.950 -0.599 0.000 2.603 161 F HA 0.632 5.159 4.527 -0.000 0.000 0.317 161 F C -0.197 175.129 175.800 -0.790 0.000 1.066 161 F CA -1.203 56.463 58.000 -0.558 0.000 0.941 161 F CB 1.484 40.401 39.000 -0.138 0.000 1.291 161 F HN -0.056 nan 8.300 nan 0.000 0.472 162 I N 1.703 122.060 120.570 -0.354 0.000 2.404 162 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 162 I C -1.291 174.815 176.117 -0.019 0.000 0.992 162 I CA -0.509 60.658 61.300 -0.221 0.000 1.149 162 I CB 1.439 39.315 38.000 -0.207 0.000 1.315 162 I HN 0.344 nan 8.210 nan 0.000 0.446 163 F N 3.589 123.510 119.950 -0.049 0.000 2.507 163 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 163 F C 0.578 176.384 175.800 0.011 0.000 1.116 163 F CA -0.402 57.590 58.000 -0.012 0.000 0.930 163 F CB 2.187 41.194 39.000 0.011 0.000 1.146 163 F HN 0.420 nan 8.300 nan 0.000 0.447 164 T N -1.892 112.726 114.554 0.107 0.000 2.883 164 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 164 T C 0.815 175.568 174.700 0.088 0.000 1.041 164 T CA -0.549 61.603 62.100 0.087 0.000 1.007 164 T CB 1.372 70.259 68.868 0.032 0.000 1.220 164 T HN 0.580 nan 8.240 nan 0.000 0.552 165 D N 0.322 120.761 120.400 0.065 0.000 2.182 165 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 165 D C 1.348 177.667 176.300 0.031 0.000 0.986 165 D CA 1.050 55.080 54.000 0.051 0.000 0.847 165 D CB -0.173 40.650 40.800 0.039 0.000 0.942 165 D HN 0.644 nan 8.370 nan 0.000 0.467 166 K N -0.005 120.403 120.400 0.014 0.000 2.442 166 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 166 K C 1.168 177.754 176.600 -0.023 0.000 1.042 166 K CA 0.650 56.932 56.287 -0.007 0.000 0.958 166 K CB 0.156 32.645 32.500 -0.018 0.000 0.766 166 K HN 0.059 nan 8.250 nan 0.000 0.474 167 E N 0.237 120.427 120.200 -0.017 0.000 2.474 167 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 167 E C -0.183 176.448 176.600 0.052 0.000 1.039 167 E CA 0.111 56.486 56.400 -0.042 0.000 0.881 167 E CB 0.357 29.934 29.700 -0.204 0.000 0.970 167 E HN 0.064 nan 8.360 nan 0.000 0.486 168 I N 2.130 122.730 120.570 0.050 0.000 2.416 168 I HA 0.042 4.212 4.170 -0.000 0.000 0.288 168 I C 0.687 176.793 176.117 -0.018 0.000 1.051 168 I CA -0.614 60.700 61.300 0.023 0.000 1.375 168 I CB 0.153 38.154 38.000 0.001 0.000 1.407 168 I HN 0.091 nan 8.210 nan 0.000 0.516 169 N N 9.794 128.467 118.700 -0.045 0.000 2.412 169 N HA -0.002 4.737 4.740 -0.000 0.000 0.258 169 N C -1.574 173.886 175.510 -0.083 0.000 1.236 169 N CA -0.770 52.251 53.050 -0.048 0.000 0.882 169 N CB 1.397 39.861 38.487 -0.038 0.000 1.066 169 N HN 0.344 nan 8.380 nan 0.000 0.465 170 P HA -0.141 nan 4.420 nan 0.000 0.218 170 P C 1.386 178.660 177.300 -0.044 0.000 1.148 170 P CA 0.945 64.025 63.100 -0.034 0.000 0.822 170 P CB 0.321 32.011 31.700 -0.016 0.000 0.784 171 V N -0.100 119.773 119.914 -0.067 0.000 2.488 171 V HA -0.137 3.982 4.120 -0.000 0.000 0.246 171 V C 2.856 178.888 176.094 -0.105 0.000 1.046 171 V CA 1.240 63.502 62.300 -0.064 0.000 1.053 171 V CB -0.953 30.833 31.823 -0.062 0.000 0.679 171 V HN -0.062 nan 8.190 nan 0.000 0.458 172 V N 0.039 119.811 119.914 -0.237 0.000 2.295 172 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 172 V C 2.534 178.564 176.094 -0.106 0.000 1.049 172 V CA 2.180 64.306 62.300 -0.290 0.000 1.024 172 V CB -0.614 30.910 31.823 -0.498 0.000 0.648 172 V HN 0.454 nan 8.190 nan 0.000 0.447 173 K N 0.478 120.834 120.400 -0.074 0.000 2.057 173 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 173 K C 2.033 178.660 176.600 0.045 0.000 1.049 173 K CA 1.563 57.844 56.287 -0.011 0.000 0.931 173 K CB -0.343 32.152 32.500 -0.008 0.000 0.714 173 K HN 0.573 nan 8.250 nan 0.000 0.440 174 E N -0.158 120.069 120.200 0.045 0.000 2.110 174 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 174 E C 1.688 178.383 176.600 0.159 0.000 0.988 174 E CA 0.933 57.384 56.400 0.086 0.000 0.804 174 E CB -0.079 29.654 29.700 0.056 0.000 0.745 174 E HN 0.289 nan 8.360 nan 0.000 0.458 175 N N 0.698 119.499 118.700 0.168 0.000 2.120 175 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 175 N C 1.857 177.573 175.510 0.344 0.000 1.024 175 N CA 0.903 54.136 53.050 0.305 0.000 0.852 175 N CB -0.083 38.631 38.487 0.379 0.000 1.003 175 N HN 0.194 nan 8.380 nan 0.000 0.424 176 I N 1.566 122.289 120.570 0.256 0.000 2.252 176 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 176 I C 1.934 178.230 176.117 0.298 0.000 1.102 176 I CA 1.026 62.511 61.300 0.309 0.000 1.385 176 I CB -0.197 37.874 38.000 0.118 0.000 1.064 176 I HN 0.158 nan 8.210 nan 0.000 0.414 177 E N -0.110 120.214 120.200 0.206 0.000 2.077 177 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 177 E C 1.890 178.597 176.600 0.178 0.000 0.989 177 E CA 1.629 58.131 56.400 0.170 0.000 0.800 177 E CB -0.244 29.539 29.700 0.137 0.000 0.746 177 E HN 0.570 nan 8.360 nan 0.000 0.452 178 W N 1.432 122.750 121.300 0.031 0.000 2.408 178 W HA -0.053 4.607 4.660 -0.000 0.000 0.311 178 W C 1.832 178.286 176.519 -0.107 0.000 1.190 178 W CA 0.986 58.310 57.345 -0.035 0.000 1.321 178 W CB -0.326 29.102 29.460 -0.053 0.000 1.143 178 W HN -0.081 nan 8.180 nan 0.000 0.501 179 L N -0.549 120.581 121.223 -0.155 0.000 2.131 179 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 179 L C 0.877 177.298 176.870 -0.748 0.000 1.092 179 L CA 1.194 55.674 54.840 -0.599 0.000 0.759 179 L CB -0.460 41.353 42.059 -0.410 0.000 0.903 179 L HN 0.029 nan 8.230 nan 0.000 0.435 180 Y N -2.296 117.926 120.300 -0.129 0.000 2.713 180 Y HA 0.109 4.659 4.550 -0.000 0.000 0.269 180 Y C 2.021 177.893 175.900 -0.048 0.000 1.106 180 Y CA -0.050 58.012 58.100 -0.063 0.000 1.174 180 Y CB -0.197 38.272 38.460 0.014 0.000 1.186 180 Y HN 0.060 nan 8.280 nan 0.000 0.555 181 S N -0.685 115.002 115.700 -0.022 0.000 2.368 181 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 181 S C 0.927 175.523 174.600 -0.007 0.000 1.030 181 S CA 1.141 59.337 58.200 -0.007 0.000 0.999 181 S CB -0.999 62.165 63.200 -0.060 0.000 0.844 181 S HN 0.196 nan 8.310 nan 0.000 0.459 182 V N -2.287 117.596 119.914 -0.052 0.000 3.234 182 V HA 0.620 4.740 4.120 -0.000 0.000 0.317 182 V C -0.050 176.038 176.094 -0.011 0.000 1.147 182 V CA -1.573 60.706 62.300 -0.036 0.000 1.037 182 V CB 0.820 32.601 31.823 -0.071 0.000 1.148 182 V HN 0.002 nan 8.190 nan 0.000 0.455 183 K N 1.865 122.259 120.400 -0.010 0.000 2.447 183 K HA 0.208 4.528 4.320 -0.000 0.000 0.281 183 K C 0.137 176.734 176.600 -0.006 0.000 1.031 183 K CA 0.510 56.800 56.287 0.005 0.000 1.019 183 K CB 0.367 32.862 32.500 -0.008 0.000 0.918 183 K HN 0.991 nan 8.250 nan 0.000 0.476 184 T N 3.817 118.394 114.554 0.038 0.000 2.871 184 T HA -0.064 4.285 4.350 -0.000 0.000 0.296 184 T C 0.613 175.310 174.700 -0.005 0.000 0.998 184 T CA 0.154 62.264 62.100 0.018 0.000 1.162 184 T CB 0.239 69.182 68.868 0.125 0.000 0.947 184 T HN 0.407 nan 8.240 nan 0.000 0.536 185 E N 2.841 123.017 120.200 -0.040 0.000 2.413 185 E HA -0.014 4.335 4.350 -0.000 0.000 0.263 185 E C -0.089 176.514 176.600 0.004 0.000 1.015 185 E CA -0.224 56.159 56.400 -0.029 0.000 0.916 185 E CB 0.553 30.223 29.700 -0.050 0.000 0.947 185 E HN 0.539 nan 8.360 nan 0.000 0.440 186 E N 2.185 122.389 120.200 0.006 0.000 2.338 186 E HA 0.099 4.449 4.350 -0.000 0.000 0.272 186 E C -0.638 175.978 176.600 0.026 0.000 1.029 186 E CA -0.479 55.934 56.400 0.021 0.000 0.872 186 E CB 1.361 31.067 29.700 0.011 0.000 1.015 186 E HN 0.256 nan 8.360 nan 0.000 0.417 187 V N 3.429 123.375 119.914 0.054 0.000 2.508 187 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 187 V C 0.410 176.508 176.094 0.006 0.000 1.041 187 V CA -0.006 62.324 62.300 0.049 0.000 1.016 187 V CB 0.557 32.454 31.823 0.123 0.000 0.984 187 V HN 0.733 nan 8.190 nan 0.000 0.478 188 S N 3.693 119.379 115.700 -0.023 0.000 2.600 188 S HA 0.739 5.208 4.470 -0.000 0.000 0.300 188 S C 0.969 175.532 174.600 -0.062 0.000 1.087 188 S CA -0.162 58.018 58.200 -0.033 0.000 0.965 188 S CB 2.035 65.219 63.200 -0.027 0.000 1.089 188 S HN 0.922 nan 8.310 nan 0.000 0.496 189 A N 0.753 123.539 122.820 -0.057 0.000 1.940 189 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 189 A C 2.003 179.544 177.584 -0.072 0.000 1.176 189 A CA 1.974 53.968 52.037 -0.072 0.000 0.631 189 A CB -1.171 17.798 19.000 -0.052 0.000 0.814 189 A HN 1.012 nan 8.150 nan 0.000 0.446 190 E N -0.402 119.766 120.200 -0.054 0.000 2.077 190 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 190 E C 1.963 178.529 176.600 -0.057 0.000 0.989 190 E CA 1.086 57.457 56.400 -0.048 0.000 0.800 190 E CB -0.194 29.485 29.700 -0.034 0.000 0.746 190 E HN 0.610 nan 8.360 nan 0.000 0.452 191 L N 0.650 121.836 121.223 -0.062 0.000 2.027 191 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 191 L C 2.443 179.252 176.870 -0.102 0.000 1.074 191 L CA 1.035 55.836 54.840 -0.066 0.000 0.745 191 L CB -0.223 41.806 42.059 -0.051 0.000 0.898 191 L HN 0.320 nan 8.230 nan 0.000 0.433 192 L N -0.133 120.997 121.223 -0.156 0.000 2.127 192 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 192 L C 2.725 179.494 176.870 -0.168 0.000 1.089 192 L CA 1.025 55.719 54.840 -0.244 0.000 0.757 192 L CB -0.700 41.167 42.059 -0.320 0.000 0.899 192 L HN 0.314 nan 8.230 nan 0.000 0.434 193 A N -0.948 121.804 122.820 -0.114 0.000 2.067 193 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 193 A C 2.174 179.720 177.584 -0.064 0.000 1.158 193 A CA 1.029 53.018 52.037 -0.080 0.000 0.661 193 A CB -0.214 18.751 19.000 -0.058 0.000 0.801 193 A HN 0.383 nan 8.150 nan 0.000 0.452 194 Q N -0.356 119.404 119.800 -0.067 0.000 2.311 194 Q HA 0.036 4.375 4.340 -0.000 0.000 0.203 194 Q C 1.963 177.936 176.000 -0.045 0.000 0.954 194 Q CA 0.580 56.351 55.803 -0.053 0.000 0.885 194 Q CB -0.376 28.332 28.738 -0.049 0.000 0.963 194 Q HN 0.741 nan 8.270 nan 0.000 0.471 195 L N 0.095 121.282 121.223 -0.059 0.000 2.043 195 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 195 L C 2.580 179.422 176.870 -0.048 0.000 1.075 195 L CA 1.420 56.231 54.840 -0.047 0.000 0.752 195 L CB -0.607 41.406 42.059 -0.077 0.000 0.891 195 L HN 0.183 nan 8.230 nan 0.000 0.432 196 S N -0.099 115.575 115.700 -0.043 0.000 2.343 196 S HA -0.069 4.400 4.470 -0.000 0.000 0.219 196 S C -0.223 174.398 174.600 0.036 0.000 1.033 196 S CA 1.638 59.825 58.200 -0.023 0.000 1.014 196 S CB -1.000 62.215 63.200 0.025 0.000 0.915 196 S HN 0.228 nan 8.310 nan 0.000 0.435 197 P HA -0.056 nan 4.420 nan 0.000 0.217 197 P C 1.594 178.922 177.300 0.046 0.000 1.150 197 P CA 1.016 64.171 63.100 0.093 0.000 0.832 197 P CB -0.236 31.470 31.700 0.011 0.000 0.787 198 L N -0.397 120.822 121.223 -0.007 0.000 2.046 198 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 198 L C 2.854 179.724 176.870 -0.001 0.000 1.077 198 L CA 1.551 56.386 54.840 -0.008 0.000 0.747 198 L CB -1.305 40.752 42.059 -0.005 0.000 0.896 198 L HN -0.055 nan 8.230 nan 0.000 0.432 199 A N -0.613 122.179 122.820 -0.047 0.000 1.917 199 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 199 A C 2.136 179.654 177.584 -0.110 0.000 1.182 199 A CA 1.692 53.669 52.037 -0.100 0.000 0.633 199 A CB -0.818 18.064 19.000 -0.196 0.000 0.819 199 A HN 0.433 nan 8.150 nan 0.000 0.448 200 H N -0.482 118.602 119.070 0.023 0.000 2.357 200 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 200 H C 2.175 177.523 175.328 0.032 0.000 1.082 200 H CA 1.653 57.717 56.048 0.027 0.000 1.342 200 H CB -0.321 29.457 29.762 0.027 0.000 1.389 200 H HN 0.509 nan 8.280 nan 0.000 0.511 201 I N 0.237 120.893 120.570 0.143 0.000 2.179 201 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 201 I C 2.154 178.314 176.117 0.071 0.000 1.088 201 I CA 0.712 62.072 61.300 0.100 0.000 1.357 201 I CB -0.179 37.861 38.000 0.066 0.000 1.051 201 I HN 0.079 nan 8.210 nan 0.000 0.409 202 L N 0.376 121.629 121.223 0.051 0.000 2.131 202 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 202 L C 2.500 179.394 176.870 0.040 0.000 1.092 202 L CA 1.668 56.532 54.840 0.039 0.000 0.759 202 L CB -0.990 41.090 42.059 0.035 0.000 0.903 202 L HN 0.279 nan 8.230 nan 0.000 0.435 203 Q N 0.053 119.881 119.800 0.046 0.000 2.046 203 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 203 Q C 2.218 178.251 176.000 0.054 0.000 0.975 203 Q CA 1.966 57.798 55.803 0.049 0.000 0.836 203 Q CB -0.244 28.531 28.738 0.060 0.000 0.896 203 Q HN 0.570 nan 8.270 nan 0.000 0.428 204 E N -0.579 119.661 120.200 0.068 0.000 2.110 204 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 204 E C 0.377 177.004 176.600 0.045 0.000 0.988 204 E CA 0.950 57.386 56.400 0.060 0.000 0.804 204 E CB 0.164 29.906 29.700 0.070 0.000 0.745 204 E HN 0.089 nan 8.360 nan 0.000 0.458 205 K N 0.184 120.610 120.400 0.044 0.000 2.684 205 K HA 0.142 4.462 4.320 -0.000 0.000 0.215 205 K C 1.210 177.823 176.600 0.022 0.000 1.073 205 K CA 0.406 56.712 56.287 0.032 0.000 1.197 205 K CB 0.609 33.130 32.500 0.035 0.000 0.955 205 K HN 0.194 nan 8.250 nan 0.000 0.473 206 G N 2.624 111.438 108.800 0.024 0.000 2.505 206 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 206 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 206 G C 0.929 175.834 174.900 0.009 0.000 1.145 206 G CA 1.415 46.526 45.100 0.018 0.000 0.761 206 G HN 0.484 nan 8.290 nan 0.000 0.571 207 D N -0.200 120.205 120.400 0.008 0.000 2.340 207 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 207 D C 0.720 177.019 176.300 -0.003 0.000 1.039 207 D CA -0.029 53.973 54.000 0.003 0.000 0.866 207 D CB 0.066 40.868 40.800 0.004 0.000 0.913 207 D HN 0.413 nan 8.370 nan 0.000 0.523 208 E N 0.486 120.685 120.200 -0.003 0.000 2.248 208 E HA 0.135 4.485 4.350 -0.000 0.000 0.272 208 E C -0.080 176.506 176.600 -0.023 0.000 1.008 208 E CA -0.954 55.441 56.400 -0.008 0.000 0.856 208 E CB 0.909 30.610 29.700 0.001 0.000 1.120 208 E HN 0.082 nan 8.360 nan 0.000 0.397 209 N N 2.420 121.102 118.700 -0.030 0.000 2.412 209 N HA -0.098 4.642 4.740 -0.000 0.000 0.258 209 N C 0.769 176.241 175.510 -0.063 0.000 1.236 209 N CA -0.041 52.976 53.050 -0.055 0.000 0.882 209 N CB 0.669 39.128 38.487 -0.048 0.000 1.066 209 N HN 0.497 nan 8.380 nan 0.000 0.465 210 I N 5.632 126.132 120.570 -0.115 0.000 2.208 210 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 210 I C 1.881 177.970 176.117 -0.046 0.000 1.097 210 I CA 1.165 62.396 61.300 -0.115 0.000 1.363 210 I CB -0.079 37.751 38.000 -0.283 0.000 1.051 210 I HN 0.617 nan 8.210 nan 0.000 0.413 211 I N 0.853 121.391 120.570 -0.053 0.000 2.252 211 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 211 I C 2.152 178.276 176.117 0.013 0.000 1.102 211 I CA 1.238 62.540 61.300 0.005 0.000 1.385 211 I CB -1.995 35.995 38.000 -0.017 0.000 1.064 211 I HN 0.307 nan 8.210 nan 0.000 0.414 212 N N 0.960 119.658 118.700 -0.004 0.000 2.120 212 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 212 N C 2.077 177.599 175.510 0.020 0.000 1.024 212 N CA 0.993 54.048 53.050 0.007 0.000 0.852 212 N CB -0.662 37.824 38.487 -0.001 0.000 1.003 212 N HN 0.156 nan 8.380 nan 0.000 0.424 213 V N 0.780 120.704 119.914 0.017 0.000 2.343 213 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 213 V C 2.487 178.607 176.094 0.043 0.000 1.051 213 V CA 1.225 63.543 62.300 0.030 0.000 1.036 213 V CB -0.643 31.194 31.823 0.023 0.000 0.654 213 V HN 0.366 nan 8.190 nan 0.000 0.451 214 C N -0.229 119.097 119.300 0.045 0.000 2.413 214 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 214 C C 2.743 177.765 174.990 0.054 0.000 1.248 214 C CA 1.198 60.249 59.018 0.054 0.000 1.742 214 C CB -0.991 26.796 27.740 0.078 0.000 2.017 214 C HN 0.546 nan 8.230 nan 0.000 0.481 215 K N 0.010 120.440 120.400 0.051 0.000 2.167 215 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 215 K C 2.189 178.822 176.600 0.056 0.000 1.052 215 K CA 0.764 57.081 56.287 0.050 0.000 0.956 215 K CB -0.276 32.249 32.500 0.042 0.000 0.735 215 K HN 0.558 nan 8.250 nan 0.000 0.451 216 Q N 0.973 120.807 119.800 0.056 0.000 2.167 216 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 216 Q C 1.858 177.919 176.000 0.103 0.000 0.970 216 Q CA 1.012 56.853 55.803 0.064 0.000 0.855 216 Q CB 0.228 28.999 28.738 0.055 0.000 0.911 216 Q HN 0.079 nan 8.270 nan 0.000 0.438 217 V N 1.370 121.350 119.914 0.110 0.000 2.379 217 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 217 V C 1.722 177.927 176.094 0.184 0.000 1.044 217 V CA 1.930 64.329 62.300 0.165 0.000 1.036 217 V CB -0.491 31.363 31.823 0.052 0.000 0.664 217 V HN 0.396 nan 8.190 nan 0.000 0.453 218 D N 0.184 120.646 120.400 0.104 0.000 2.123 218 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 218 D C 2.076 178.441 176.300 0.109 0.000 0.992 218 D CA 1.518 55.574 54.000 0.093 0.000 0.833 218 D CB -0.108 40.728 40.800 0.060 0.000 0.954 218 D HN 0.401 nan 8.370 nan 0.000 0.455 219 I N 1.168 121.795 120.570 0.094 0.000 2.163 219 I HA -0.213 3.956 4.170 -0.000 0.000 0.240 219 I C 2.576 178.736 176.117 0.071 0.000 1.081 219 I CA 0.926 62.268 61.300 0.070 0.000 1.353 219 I CB -0.287 37.742 38.000 0.049 0.000 1.054 219 I HN -0.093 nan 8.210 nan 0.000 0.407 220 A N 0.161 123.037 122.820 0.094 0.000 1.940 220 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 220 A C 1.694 179.231 177.584 -0.079 0.000 1.176 220 A CA 1.730 53.774 52.037 0.012 0.000 0.631 220 A CB -0.806 18.217 19.000 0.038 0.000 0.814 220 A HN 0.529 nan 8.150 nan 0.000 0.446 221 Y N -0.902 119.405 120.300 0.013 0.000 2.607 221 Y HA 0.287 4.837 4.550 -0.000 0.000 0.266 221 Y C 0.324 176.230 175.900 0.010 0.000 1.178 221 Y CA -0.664 57.442 58.100 0.011 0.000 1.226 221 Y CB -0.189 38.280 38.460 0.014 0.000 1.144 221 Y HN 0.470 nan 8.280 nan 0.000 0.528 222 D N 0.754 121.226 120.400 0.120 0.000 2.803 222 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 222 D C -1.179 175.169 176.300 0.079 0.000 1.182 222 D CA 0.500 54.545 54.000 0.075 0.000 0.726 222 D CB -0.825 40.001 40.800 0.044 0.000 0.987 222 D HN 0.095 nan 8.370 nan 0.000 0.412 223 L N 1.014 122.286 121.223 0.082 0.000 2.298 223 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 223 L C 0.531 177.426 176.870 0.042 0.000 1.010 223 L CA -0.779 54.096 54.840 0.058 0.000 0.812 223 L CB 0.932 43.022 42.059 0.053 0.000 1.331 223 L HN 0.029 nan 8.230 nan 0.000 0.450 224 E N 0.933 121.151 120.200 0.031 0.000 2.344 224 E HA 0.270 4.620 4.350 -0.000 0.000 0.270 224 E C -0.712 175.905 176.600 0.028 0.000 1.021 224 E CA -0.425 55.990 56.400 0.025 0.000 0.887 224 E CB 0.116 29.826 29.700 0.018 0.000 0.997 224 E HN 0.158 nan 8.360 nan 0.000 0.429 225 L N 2.277 123.518 121.223 0.030 0.000 2.506 225 L HA 0.084 4.424 4.340 -0.000 0.000 0.281 225 L C 1.741 178.631 176.870 0.033 0.000 1.228 225 L CA 1.782 56.642 54.840 0.033 0.000 0.850 225 L CB -0.349 41.729 42.059 0.032 0.000 1.110 225 L HN 0.995 nan 8.230 nan 0.000 0.496 226 G N 2.379 111.202 108.800 0.040 0.000 2.199 226 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 226 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 226 G C 1.309 176.229 174.900 0.033 0.000 0.982 226 G CA 0.716 45.842 45.100 0.044 0.000 0.632 226 G HN 0.636 nan 8.290 nan 0.000 0.529 227 K N 0.842 121.257 120.400 0.024 0.000 1.985 227 K HA 0.017 4.337 4.320 -0.000 0.000 0.210 227 K C 2.555 179.161 176.600 0.009 0.000 1.047 227 K CA 2.678 58.972 56.287 0.012 0.000 0.932 227 K CB -1.014 31.491 32.500 0.010 0.000 0.716 227 K HN 0.343 nan 8.250 nan 0.000 0.439 228 T N 1.590 116.153 114.554 0.015 0.000 2.720 228 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 228 T C 1.605 176.329 174.700 0.040 0.000 1.037 228 T CA 1.383 63.491 62.100 0.013 0.000 1.144 228 T CB -0.327 68.546 68.868 0.009 0.000 0.864 228 T HN 0.167 nan 8.240 nan 0.000 0.444 229 L N 2.037 123.300 121.223 0.066 0.000 2.083 229 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 229 L C 2.601 179.505 176.870 0.056 0.000 1.083 229 L CA 2.057 56.963 54.840 0.109 0.000 0.752 229 L CB -1.001 41.148 42.059 0.152 0.000 0.899 229 L HN 0.356 nan 8.230 nan 0.000 0.433 230 S N -1.333 114.376 115.700 0.015 0.000 2.399 230 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 230 S C 1.728 176.298 174.600 -0.051 0.000 1.022 230 S CA 1.285 59.460 58.200 -0.042 0.000 0.983 230 S CB -0.676 62.501 63.200 -0.038 0.000 0.803 230 S HN 0.665 nan 8.310 nan 0.000 0.480 231 E N 0.944 121.133 120.200 -0.019 0.000 2.046 231 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 231 E C 2.091 178.691 176.600 0.001 0.000 0.982 231 E CA 1.036 57.426 56.400 -0.016 0.000 0.800 231 E CB -0.245 29.447 29.700 -0.012 0.000 0.756 231 E HN 0.422 nan 8.360 nan 0.000 0.449 232 I N 1.334 121.923 120.570 0.032 0.000 2.208 232 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 232 I C 2.594 178.716 176.117 0.008 0.000 1.097 232 I CA 1.321 62.667 61.300 0.078 0.000 1.363 232 I CB -0.886 37.215 38.000 0.169 0.000 1.051 232 I HN 0.121 nan 8.210 nan 0.000 0.413 233 R N 1.062 121.507 120.500 -0.091 0.000 2.080 233 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 233 R C 2.384 178.531 176.300 -0.256 0.000 1.137 233 R CA 2.000 57.921 56.100 -0.299 0.000 0.943 233 R CB -0.187 29.851 30.300 -0.436 0.000 0.846 233 R HN 0.319 nan 8.270 nan 0.000 0.431 234 A N 0.823 123.547 122.820 -0.160 0.000 1.898 234 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 234 A C 2.216 179.806 177.584 0.010 0.000 1.181 234 A CA 1.157 53.134 52.037 -0.100 0.000 0.620 234 A CB -0.490 18.473 19.000 -0.060 0.000 0.819 234 A HN 0.361 nan 8.150 nan 0.000 0.442 235 L N -0.733 120.529 121.223 0.065 0.000 2.093 235 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 235 L C 2.732 179.736 176.870 0.223 0.000 1.085 235 L CA 1.690 56.652 54.840 0.202 0.000 0.755 235 L CB -0.702 41.460 42.059 0.172 0.000 0.904 235 L HN 0.355 nan 8.230 nan 0.000 0.435 236 T N -0.308 114.319 114.554 0.121 0.000 2.812 236 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 236 T C 2.039 176.797 174.700 0.096 0.000 1.042 236 T CA 1.115 63.304 62.100 0.149 0.000 1.140 236 T CB -0.196 68.724 68.868 0.087 0.000 0.870 236 T HN 0.409 nan 8.240 nan 0.000 0.445 237 A N 2.432 125.204 122.820 -0.080 0.000 1.940 237 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 237 A C 2.105 179.742 177.584 0.089 0.000 1.176 237 A CA 1.327 53.242 52.037 -0.204 0.000 0.631 237 A CB -0.505 18.198 19.000 -0.495 0.000 0.814 237 A HN 0.425 nan 8.150 nan 0.000 0.446 238 N N -1.102 117.655 118.700 0.094 0.000 2.398 238 N HA 0.105 4.844 4.740 -0.000 0.000 0.188 238 N C 1.161 176.614 175.510 -0.095 0.000 1.122 238 N CA 0.990 54.088 53.050 0.081 0.000 0.866 238 N CB 0.431 39.035 38.487 0.195 0.000 0.970 238 N HN 0.665 nan 8.380 nan 0.000 0.462 239 G N 0.660 109.480 108.800 0.033 0.000 2.175 239 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 239 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 239 G C 0.615 175.607 174.900 0.152 0.000 0.982 239 G CA -0.054 45.086 45.100 0.066 0.000 0.641 239 G HN 0.305 nan 8.290 nan 0.000 0.527 240 F N 0.694 120.871 119.950 0.377 0.000 2.502 240 F HA 0.401 4.928 4.527 -0.000 0.000 0.298 240 F C 1.596 177.663 175.800 0.445 0.000 1.111 240 F CA 0.601 58.813 58.000 0.353 0.000 1.445 240 F CB 0.153 39.214 39.000 0.102 0.000 1.081 240 F HN 0.164 nan 8.300 nan 0.000 0.558 241 I N 0.112 120.970 120.570 0.479 0.000 2.498 241 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 241 I C -0.482 175.831 176.117 0.326 0.000 1.032 241 I CA -0.833 60.705 61.300 0.398 0.000 1.073 241 I CB 2.106 40.298 38.000 0.319 0.000 1.251 241 I HN -0.226 nan 8.210 nan 0.000 0.426 242 K N 5.652 126.201 120.400 0.248 0.000 2.267 242 K HA 0.727 5.046 4.320 -0.000 0.000 0.246 242 K C -1.132 175.689 176.600 0.369 0.000 0.954 242 K CA -0.563 55.835 56.287 0.185 0.000 0.824 242 K CB 2.472 34.883 32.500 -0.148 0.000 1.167 242 K HN 0.438 nan 8.250 nan 0.000 0.431 243 F N -1.488 118.564 119.950 0.170 0.000 2.824 243 F HA 0.443 4.970 4.527 -0.000 0.000 0.330 243 F C -0.647 175.301 175.800 0.247 0.000 1.175 243 F CA -1.465 56.641 58.000 0.178 0.000 0.974 243 F CB 0.508 39.622 39.000 0.190 0.000 1.430 243 F HN 0.250 nan 8.300 nan 0.000 0.507 244 N N 2.197 121.004 118.700 0.179 0.000 2.466 244 N HA 0.121 4.861 4.740 -0.000 0.000 0.263 244 N C 1.021 176.377 175.510 -0.256 0.000 1.178 244 N CA -0.088 53.066 53.050 0.173 0.000 0.983 244 N CB -0.119 38.524 38.487 0.261 0.000 1.331 244 N HN 0.806 nan 8.380 nan 0.000 0.500 245 I N 0.063 120.207 120.570 -0.709 0.000 2.756 245 I HA -0.131 4.038 4.170 -0.000 0.000 0.262 245 I C 0.385 176.128 176.117 -0.623 0.000 1.225 245 I CA 1.002 61.767 61.300 -0.893 0.000 1.472 245 I CB -0.358 37.123 38.000 -0.864 0.000 1.094 245 I HN 0.226 nan 8.210 nan 0.000 0.454 246 Y N 1.805 121.767 120.300 -0.563 0.000 2.529 246 Y HA 0.248 4.797 4.550 -0.000 0.000 0.290 246 Y C 1.162 176.950 175.900 -0.188 0.000 1.177 246 Y CA 0.332 58.173 58.100 -0.432 0.000 1.305 246 Y CB 0.089 38.172 38.460 -0.629 0.000 1.047 246 Y HN 0.197 nan 8.280 nan 0.000 0.522 247 K N -0.103 120.300 120.400 0.006 0.000 2.318 247 K HA 0.394 4.714 4.320 -0.000 0.000 0.249 247 K C -0.347 176.316 176.600 0.106 0.000 0.942 247 K CA -0.631 55.690 56.287 0.057 0.000 0.808 247 K CB 1.300 33.847 32.500 0.078 0.000 1.189 247 K HN -0.210 nan 8.250 nan 0.000 0.428 248 S N 3.294 119.035 115.700 0.068 0.000 2.546 248 S HA -0.043 4.427 4.470 -0.000 0.000 0.290 248 S C 0.813 175.477 174.600 0.106 0.000 1.290 248 S CA -0.232 58.014 58.200 0.078 0.000 1.069 248 S CB 0.088 63.286 63.200 -0.003 0.000 0.846 248 S HN 0.628 nan 8.310 nan 0.000 0.495 249 F N 4.348 124.292 119.950 -0.010 0.000 2.120 249 F HA -0.243 4.283 4.527 -0.000 0.000 0.300 249 F C 2.430 178.072 175.800 -0.263 0.000 1.095 249 F CA 2.001 59.880 58.000 -0.202 0.000 1.249 249 F CB -0.131 38.548 39.000 -0.535 0.000 0.995 249 F HN 0.701 nan 8.300 nan 0.000 0.480 250 R N 0.462 120.870 120.500 -0.153 0.000 2.241 250 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 250 R C 1.652 177.851 176.300 -0.169 0.000 1.101 250 R CA 1.239 57.226 56.100 -0.188 0.000 0.995 250 R CB -0.847 29.337 30.300 -0.194 0.000 0.870 250 R HN 0.310 nan 8.270 nan 0.000 0.463 251 A N 0.602 123.339 122.820 -0.137 0.000 2.348 251 A HA 0.155 4.475 4.320 -0.000 0.000 0.224 251 A C 0.098 177.622 177.584 -0.101 0.000 1.227 251 A CA -0.492 51.489 52.037 -0.093 0.000 0.885 251 A CB -0.105 18.867 19.000 -0.046 0.000 0.933 251 A HN 0.320 nan 8.150 nan 0.000 0.506 252 N N 0.952 119.546 118.700 -0.176 0.000 2.508 252 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 252 N C -0.401 175.015 175.510 -0.156 0.000 1.216 252 N CA 0.425 53.384 53.050 -0.151 0.000 0.943 252 N CB 0.581 38.920 38.487 -0.246 0.000 1.113 252 N HN 0.302 nan 8.380 nan 0.000 0.447 253 K N 0.650 121.002 120.400 -0.081 0.000 2.106 253 K HA 0.266 4.586 4.320 -0.000 0.000 0.246 253 K C 0.767 177.332 176.600 -0.058 0.000 0.987 253 K CA -0.829 55.421 56.287 -0.062 0.000 0.904 253 K CB 1.194 33.679 32.500 -0.026 0.000 1.071 253 K HN 0.583 nan 8.250 nan 0.000 0.453 254 C N 1.130 120.405 119.300 -0.041 0.000 2.411 254 C HA -0.155 4.305 4.460 -0.000 0.000 0.279 254 C C 2.448 177.442 174.990 0.008 0.000 1.288 254 C CA 1.326 60.333 59.018 -0.019 0.000 1.764 254 C CB -1.121 26.619 27.740 -0.000 0.000 1.974 254 C HN 0.914 nan 8.230 nan 0.000 0.498 255 A N 0.411 123.237 122.820 0.011 0.000 2.067 255 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 255 A C 1.668 179.275 177.584 0.038 0.000 1.158 255 A CA 1.631 53.682 52.037 0.024 0.000 0.661 255 A CB -0.411 18.600 19.000 0.018 0.000 0.801 255 A HN 0.574 nan 8.150 nan 0.000 0.452 256 D N -0.725 119.698 120.400 0.040 0.000 2.348 256 D HA 0.053 4.693 4.640 -0.000 0.000 0.216 256 D C -0.256 176.119 176.300 0.125 0.000 0.970 256 D CA 0.474 54.521 54.000 0.078 0.000 0.889 256 D CB 0.004 40.854 40.800 0.084 0.000 0.912 256 D HN 0.236 nan 8.370 nan 0.000 0.524 257 L N 0.611 121.898 121.223 0.108 0.000 2.275 257 L HA 0.167 4.507 4.340 -0.000 0.000 0.288 257 L C -0.156 176.805 176.870 0.152 0.000 1.046 257 L CA -0.372 54.565 54.840 0.161 0.000 0.805 257 L CB 1.624 43.762 42.059 0.132 0.000 1.193 257 L HN -0.080 nan 8.230 nan 0.000 0.426 258 C N 6.075 125.491 119.300 0.194 0.000 2.255 258 C HA 0.713 5.173 4.460 -0.000 0.000 0.326 258 C C -0.091 175.095 174.990 0.327 0.000 1.258 258 C CA -0.624 58.523 59.018 0.214 0.000 1.676 258 C CB -0.931 26.930 27.740 0.203 0.000 2.314 258 C HN 0.616 nan 8.230 nan 0.000 0.509 259 I N 5.110 125.821 120.570 0.236 0.000 2.412 259 I HA 0.411 4.581 4.170 -0.000 0.000 0.296 259 I C 0.498 176.684 176.117 0.115 0.000 0.987 259 I CA 0.502 61.932 61.300 0.217 0.000 1.180 259 I CB 1.892 39.961 38.000 0.115 0.000 1.340 259 I HN 0.530 nan 8.210 nan 0.000 0.455 260 S N 4.754 120.498 115.700 0.074 0.000 2.525 260 S HA 0.531 5.001 4.470 -0.000 0.000 0.290 260 S C -0.429 174.151 174.600 -0.033 0.000 1.152 260 S CA -0.799 57.358 58.200 -0.073 0.000 1.072 260 S CB 1.149 64.228 63.200 -0.203 0.000 1.027 260 S HN 0.405 nan 8.310 nan 0.000 0.500 261 Q N 1.441 121.204 119.800 -0.061 0.000 2.226 261 Q HA 0.555 4.895 4.340 -0.000 0.000 0.256 261 Q C -0.592 175.344 176.000 -0.106 0.000 0.962 261 Q CA -0.621 55.134 55.803 -0.079 0.000 0.887 261 Q CB 1.617 30.320 28.738 -0.058 0.000 1.282 261 Q HN 0.422 nan 8.270 nan 0.000 0.449 262 V N 1.158 120.989 119.914 -0.139 0.000 2.547 262 V HA 0.651 4.771 4.120 -0.000 0.000 0.299 262 V C -0.320 175.720 176.094 -0.090 0.000 1.040 262 V CA -0.701 61.509 62.300 -0.150 0.000 0.913 262 V CB 1.969 33.647 31.823 -0.241 0.000 0.992 262 V HN 0.532 nan 8.190 nan 0.000 0.449 263 V N 3.785 123.661 119.914 -0.063 0.000 3.012 263 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 263 V C -1.033 175.046 176.094 -0.025 0.000 1.166 263 V CA -0.666 61.612 62.300 -0.036 0.000 0.974 263 V CB 2.481 34.294 31.823 -0.018 0.000 1.040 263 V HN 0.909 nan 8.190 nan 0.000 0.428 264 N N 6.342 125.030 118.700 -0.019 0.000 2.500 264 N HA 0.231 4.971 4.740 -0.000 0.000 0.236 264 N C 0.817 176.326 175.510 -0.001 0.000 1.022 264 N CA -0.504 52.540 53.050 -0.010 0.000 0.935 264 N CB 1.358 39.837 38.487 -0.013 0.000 1.147 264 N HN 0.690 nan 8.380 nan 0.000 0.512 265 M N 1.261 120.865 119.600 0.006 0.000 2.435 265 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 265 M C 1.065 177.371 176.300 0.010 0.000 1.065 265 M CA 0.916 56.223 55.300 0.011 0.000 1.076 265 M CB -0.362 32.249 32.600 0.018 0.000 1.403 265 M HN 0.477 nan 8.290 nan 0.000 0.454 266 E N 0.548 120.753 120.200 0.007 0.000 2.268 266 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 266 E C 1.582 178.185 176.600 0.005 0.000 0.995 266 E CA 0.797 57.201 56.400 0.006 0.000 0.836 266 E CB -0.218 29.485 29.700 0.005 0.000 0.763 266 E HN 0.635 nan 8.360 nan 0.000 0.491 267 E N 0.067 120.269 120.200 0.003 0.000 2.418 267 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 267 E C 0.730 177.333 176.600 0.005 0.000 1.026 267 E CA 0.201 56.603 56.400 0.002 0.000 0.862 267 E CB 0.290 29.990 29.700 0.000 0.000 0.799 267 E HN 0.129 nan 8.360 nan 0.000 0.518 268 L N 0.000 121.227 121.223 0.007 0.000 2.949 268 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 268 L CA 0.000 54.845 54.840 0.008 0.000 0.813 268 L CB 0.000 42.065 42.059 0.010 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502