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 1ewx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGLDKYLPGI EKLRRGDGEV EVKSLAGKLV FFYFSASWCP PCRGFTPQLI DATA SEQUENCE EFYDKFHESK NFEVVFCTWD EEEDGFAGYF AKMPWLAVPF AQSEAVQKLS DATA SEQUENCE KHFNVESIPT LIGVDADSGD VVTTRARATL VKDPEGEQFP WKDA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 G N 1.717 110.560 108.800 0.071 0.000 2.598 3 G HA2 0.070 4.029 3.960 -0.001 0.000 0.215 3 G HA3 0.070 4.029 3.960 -0.001 0.000 0.215 3 G C 1.016 176.004 174.900 0.147 0.000 1.131 3 G CA 0.519 45.669 45.100 0.084 0.000 0.785 3 G HN 0.456 nan 8.290 nan 0.000 0.539 4 L N -0.079 121.260 121.223 0.193 0.000 2.418 4 L HA 0.099 4.439 4.340 -0.001 0.000 0.218 4 L C 2.171 179.171 176.870 0.216 0.000 1.125 4 L CA 0.504 55.542 54.840 0.330 0.000 0.835 4 L CB -0.052 42.185 42.059 0.297 0.000 0.953 4 L HN 0.111 nan 8.230 nan 0.000 0.454 5 D N 1.246 121.698 120.400 0.086 0.000 2.178 5 D HA -0.228 4.411 4.640 -0.001 0.000 0.201 5 D C 2.150 178.419 176.300 -0.052 0.000 0.980 5 D CA 1.246 55.263 54.000 0.028 0.000 0.842 5 D CB 0.209 41.011 40.800 0.004 0.000 0.948 5 D HN 0.358 nan 8.370 nan 0.000 0.472 6 K N -1.143 119.148 120.400 -0.181 0.000 2.211 6 K HA -0.163 4.157 4.320 -0.001 0.000 0.203 6 K C 1.268 177.629 176.600 -0.399 0.000 1.050 6 K CA 1.089 57.165 56.287 -0.351 0.000 0.945 6 K CB -0.342 31.851 32.500 -0.511 0.000 0.732 6 K HN 0.223 nan 8.250 nan 0.000 0.451 7 Y N 0.822 121.115 120.300 -0.012 0.000 2.476 7 Y HA 0.281 4.831 4.550 -0.001 0.000 0.283 7 Y C 0.735 176.589 175.900 -0.077 0.000 1.109 7 Y CA 0.092 58.151 58.100 -0.067 0.000 1.246 7 Y CB 0.558 39.072 38.460 0.089 0.000 1.068 7 Y HN -0.099 nan 8.280 nan 0.000 0.552 8 L N 2.049 123.348 121.223 0.127 0.000 2.594 8 L HA 0.349 4.689 4.340 -0.001 0.000 0.245 8 L C -2.728 174.165 176.870 0.038 0.000 1.460 8 L CA -1.797 53.086 54.840 0.072 0.000 0.865 8 L CB 0.984 43.117 42.059 0.124 0.000 1.131 8 L HN -0.226 nan 8.230 nan 0.000 0.506 9 P HA 0.080 nan 4.420 nan 0.000 0.261 9 P C 1.097 178.394 177.300 -0.005 0.000 1.203 9 P CA 0.886 63.977 63.100 -0.016 0.000 0.767 9 P CB 0.832 32.507 31.700 -0.042 0.000 0.785 10 G N 3.292 112.095 108.800 0.004 0.000 2.162 10 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 10 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 10 G C 0.144 175.054 174.900 0.016 0.000 0.976 10 G CA -0.347 44.758 45.100 0.007 0.000 0.655 10 G HN 0.530 nan 8.290 nan 0.000 0.533 11 I N 1.201 121.787 120.570 0.027 0.000 2.294 11 I HA 0.191 4.360 4.170 -0.001 0.000 0.295 11 I C 1.363 177.510 176.117 0.050 0.000 1.098 11 I CA -0.192 61.129 61.300 0.035 0.000 1.277 11 I CB 0.785 38.808 38.000 0.038 0.000 1.434 11 I HN 0.170 nan 8.210 nan 0.000 0.498 12 E N 4.320 124.546 120.200 0.044 0.000 2.318 12 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 12 E C 0.019 176.656 176.600 0.062 0.000 0.998 12 E CA 0.670 57.101 56.400 0.051 0.000 0.859 12 E CB 0.446 30.170 29.700 0.040 0.000 0.812 12 E HN 0.433 nan 8.360 nan 0.000 0.492 13 K N 0.287 120.724 120.400 0.062 0.000 2.426 13 K HA 0.486 4.805 4.320 -0.001 0.000 0.251 13 K C -1.111 175.538 176.600 0.081 0.000 0.941 13 K CA -0.323 56.008 56.287 0.074 0.000 0.808 13 K CB 2.222 34.763 32.500 0.069 0.000 1.265 13 K HN -0.144 nan 8.250 nan 0.000 0.432 14 L N 2.118 123.401 121.223 0.101 0.000 2.333 14 L HA 0.603 4.942 4.340 -0.001 0.000 0.269 14 L C -0.125 176.822 176.870 0.129 0.000 1.010 14 L CA -1.380 53.526 54.840 0.110 0.000 0.818 14 L CB 1.520 43.662 42.059 0.138 0.000 1.306 14 L HN 0.355 nan 8.230 nan 0.000 0.430 15 R N 1.825 122.396 120.500 0.117 0.000 2.539 15 R HA 0.420 4.759 4.340 -0.001 0.000 0.275 15 R C -0.447 176.042 176.300 0.314 0.000 1.077 15 R CA -0.277 55.931 56.100 0.180 0.000 1.097 15 R CB 0.516 30.888 30.300 0.120 0.000 1.018 15 R HN 0.546 nan 8.270 nan 0.000 0.483 16 R N 0.421 121.130 120.500 0.349 0.000 2.512 16 R HA 0.318 4.658 4.340 -0.001 0.000 0.291 16 R C 0.213 176.645 176.300 0.221 0.000 1.097 16 R CA 0.435 56.736 56.100 0.336 0.000 0.940 16 R CB 1.064 31.491 30.300 0.212 0.000 1.198 16 R HN 0.802 nan 8.270 nan 0.000 0.429 17 G N 3.524 112.383 108.800 0.097 0.000 2.622 17 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.307 17 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.307 17 G C 0.070 175.016 174.900 0.076 0.000 1.226 17 G CA 0.612 45.684 45.100 -0.047 0.000 0.997 17 G HN 0.717 nan 8.290 nan 0.000 0.551 18 D N 2.253 122.691 120.400 0.063 0.000 2.368 18 D HA 0.390 5.030 4.640 -0.001 0.000 0.218 18 D C 1.089 177.454 176.300 0.107 0.000 1.112 18 D CA 0.993 55.047 54.000 0.092 0.000 0.834 18 D CB 0.538 41.367 40.800 0.048 0.000 0.953 18 D HN 0.637 nan 8.370 nan 0.000 0.505 19 G N 0.706 109.578 108.800 0.120 0.000 3.257 19 G HA2 0.524 4.483 3.960 -0.001 0.000 0.205 19 G HA3 0.524 4.483 3.960 -0.001 0.000 0.205 19 G C -0.840 174.144 174.900 0.141 0.000 1.234 19 G CA -0.553 44.614 45.100 0.112 0.000 0.918 19 G HN 0.111 nan 8.290 nan 0.000 0.602 20 E N -1.883 118.387 120.200 0.117 0.000 2.408 20 E HA 0.602 4.952 4.350 -0.001 0.000 0.275 20 E C -1.187 175.477 176.600 0.108 0.000 0.935 20 E CA -1.009 55.463 56.400 0.120 0.000 0.775 20 E CB 2.382 32.144 29.700 0.103 0.000 1.277 20 E HN 0.824 nan 8.360 nan 0.000 0.455 21 V N -1.608 118.374 119.914 0.115 0.000 3.040 21 V HA 0.563 4.682 4.120 -0.001 0.000 0.312 21 V C -0.503 175.649 176.094 0.096 0.000 1.115 21 V CA -1.047 61.314 62.300 0.103 0.000 0.998 21 V CB 1.667 33.559 31.823 0.114 0.000 1.042 21 V HN 0.806 nan 8.190 nan 0.000 0.433 22 E N 1.241 121.490 120.200 0.082 0.000 2.331 22 E HA 0.325 4.675 4.350 -0.001 0.000 0.272 22 E C 0.639 177.290 176.600 0.085 0.000 1.036 22 E CA -0.463 55.983 56.400 0.076 0.000 0.864 22 E CB 2.096 31.834 29.700 0.062 0.000 1.035 22 E HN 0.572 nan 8.360 nan 0.000 0.408 23 V N 3.937 123.902 119.914 0.086 0.000 2.490 23 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 23 V C 2.209 178.354 176.094 0.085 0.000 1.061 23 V CA 2.207 64.565 62.300 0.097 0.000 1.064 23 V CB -0.714 31.171 31.823 0.103 0.000 0.670 23 V HN 0.711 nan 8.190 nan 0.000 0.461 24 K N 1.607 122.049 120.400 0.070 0.000 2.281 24 K HA -0.175 4.145 4.320 -0.001 0.000 0.203 24 K C 1.957 178.593 176.600 0.060 0.000 1.046 24 K CA 1.728 58.051 56.287 0.061 0.000 0.938 24 K CB -0.563 31.967 32.500 0.049 0.000 0.737 24 K HN 0.572 nan 8.250 nan 0.000 0.458 25 S N 1.008 116.748 115.700 0.066 0.000 2.507 25 S HA -0.018 4.452 4.470 -0.001 0.000 0.235 25 S C 1.653 176.296 174.600 0.072 0.000 0.988 25 S CA 0.418 58.658 58.200 0.066 0.000 0.944 25 S CB -0.412 62.831 63.200 0.072 0.000 0.762 25 S HN 0.375 nan 8.310 nan 0.000 0.526 26 L N 1.401 122.671 121.223 0.079 0.000 2.612 26 L HA 0.351 4.690 4.340 -0.001 0.000 0.230 26 L C 1.289 178.197 176.870 0.064 0.000 1.140 26 L CA -0.190 54.698 54.840 0.080 0.000 0.896 26 L CB -0.777 41.335 42.059 0.089 0.000 1.065 26 L HN 0.323 nan 8.230 nan 0.000 0.447 27 A N 0.445 123.299 122.820 0.057 0.000 2.584 27 A HA 0.307 4.626 4.320 -0.001 0.000 0.239 27 A C 1.521 179.130 177.584 0.041 0.000 1.043 27 A CA 0.914 52.979 52.037 0.047 0.000 0.756 27 A CB -0.298 18.726 19.000 0.040 0.000 0.963 27 A HN 0.635 nan 8.150 nan 0.000 0.511 28 G N 1.814 110.637 108.800 0.038 0.000 2.199 28 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.254 28 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.254 28 G C 0.382 175.305 174.900 0.038 0.000 0.982 28 G CA 0.845 45.965 45.100 0.033 0.000 0.632 28 G HN 0.870 nan 8.290 nan 0.000 0.529 29 K N -0.392 120.035 120.400 0.045 0.000 2.109 29 K HA 0.672 4.992 4.320 -0.001 0.000 0.243 29 K C -0.081 176.537 176.600 0.030 0.000 1.006 29 K CA -0.926 55.398 56.287 0.061 0.000 0.917 29 K CB 1.550 34.100 32.500 0.084 0.000 1.081 29 K HN 0.173 nan 8.250 nan 0.000 0.468 30 L N 1.384 122.637 121.223 0.050 0.000 2.326 30 L HA 0.262 4.601 4.340 -0.001 0.000 0.278 30 L C -1.115 175.665 176.870 -0.150 0.000 1.092 30 L CA -0.139 54.644 54.840 -0.095 0.000 0.810 30 L CB 1.298 43.286 42.059 -0.118 0.000 1.153 30 L HN 0.225 nan 8.230 nan 0.000 0.439 31 V N 5.898 125.610 119.914 -0.337 0.000 2.444 31 V HA 0.415 4.534 4.120 -0.001 0.000 0.294 31 V C -0.632 175.104 176.094 -0.597 0.000 1.022 31 V CA -0.342 61.756 62.300 -0.336 0.000 0.850 31 V CB 1.314 32.946 31.823 -0.318 0.000 0.992 31 V HN 0.531 nan 8.190 nan 0.000 0.426 32 F N 4.544 124.366 119.950 -0.214 0.000 2.415 32 F HA 0.600 5.127 4.527 -0.001 0.000 0.348 32 F C -0.029 175.577 175.800 -0.323 0.000 1.119 32 F CA -0.611 57.231 58.000 -0.263 0.000 1.069 32 F CB 1.094 40.017 39.000 -0.128 0.000 1.124 32 F HN 0.307 nan 8.300 nan 0.000 0.472 33 F N 3.473 123.449 119.950 0.043 0.000 2.420 33 F HA 0.190 4.716 4.527 -0.001 0.000 0.352 33 F C -0.262 175.437 175.800 -0.169 0.000 1.108 33 F CA -0.890 57.007 58.000 -0.172 0.000 1.162 33 F CB 0.313 39.125 39.000 -0.312 0.000 1.118 33 F HN 0.299 nan 8.300 nan 0.000 0.510 34 Y N 5.223 125.414 120.300 -0.182 0.000 2.402 34 Y HA 0.474 5.024 4.550 -0.001 0.000 0.332 34 Y C -1.503 174.356 175.900 -0.068 0.000 0.960 34 Y CA -2.362 55.678 58.100 -0.099 0.000 1.228 34 Y CB 0.050 38.421 38.460 -0.149 0.000 1.120 34 Y HN 0.398 nan 8.280 nan 0.000 0.491 35 F N 4.234 124.103 119.950 -0.136 0.000 2.411 35 F HA 0.566 5.093 4.527 -0.000 0.000 0.355 35 F C 0.657 176.056 175.800 -0.668 0.000 1.117 35 F CA 0.002 57.792 58.000 -0.350 0.000 1.139 35 F CB 1.358 40.143 39.000 -0.359 0.000 1.120 35 F HN 0.443 nan 8.300 nan 0.000 0.493 36 S N 2.003 117.490 115.700 -0.355 0.000 2.661 36 S HA 0.920 5.389 4.470 -0.001 0.000 0.268 36 S C -1.683 172.946 174.600 0.048 0.000 1.162 36 S CA -0.316 57.705 58.200 -0.297 0.000 0.817 36 S CB 1.438 64.319 63.200 -0.530 0.000 1.141 36 S HN 0.950 nan 8.310 nan 0.000 0.477 37 A N 0.583 123.355 122.820 -0.080 0.000 2.604 37 A HA 0.646 4.965 4.320 -0.001 0.000 0.295 37 A C 0.652 177.921 177.584 -0.524 0.000 1.067 37 A CA 0.205 52.129 52.037 -0.188 0.000 0.683 37 A CB 0.792 19.182 19.000 -1.017 0.000 1.281 37 A HN 1.533 nan 8.150 nan 0.000 0.407 38 S N 0.391 115.842 115.700 -0.415 0.000 2.447 38 S HA -0.127 4.342 4.470 -0.001 0.000 0.233 38 S C 1.306 175.741 174.600 -0.275 0.000 1.006 38 S CA 1.582 59.403 58.200 -0.631 0.000 0.957 38 S CB -0.539 62.541 63.200 -0.201 0.000 0.773 38 S HN 1.223 nan 8.310 nan 0.000 0.507 39 W N 0.621 121.902 121.300 -0.031 0.000 3.256 39 W HA 0.409 5.068 4.660 -0.001 0.000 0.269 39 W C 0.539 177.069 176.519 0.019 0.000 1.310 39 W CA -0.680 56.671 57.345 0.010 0.000 1.673 39 W CB -1.139 28.364 29.460 0.071 0.000 1.115 39 W HN 0.324 nan 8.180 nan 0.000 0.686 40 C N 5.156 124.318 119.300 -0.229 0.000 2.373 40 C HA 0.272 4.731 4.460 -0.001 0.000 0.354 40 C C -0.370 174.608 174.990 -0.020 0.000 1.249 40 C CA -1.775 57.155 59.018 -0.147 0.000 1.784 40 C CB 0.503 27.912 27.740 -0.552 0.000 2.408 40 C HN -0.041 nan 8.230 nan 0.000 0.542 41 P HA -0.070 nan 4.420 nan 0.000 0.214 41 P C -1.302 176.018 177.300 0.033 0.000 1.163 41 P CA 2.049 65.183 63.100 0.057 0.000 0.883 41 P CB -0.715 31.035 31.700 0.083 0.000 0.788 42 P HA -0.017 nan 4.420 nan 0.000 0.226 42 P C 0.878 178.211 177.300 0.055 0.000 1.153 42 P CA 0.909 64.026 63.100 0.029 0.000 0.777 42 P CB -0.565 31.137 31.700 0.004 0.000 0.794 43 C N -0.223 119.097 119.300 0.033 0.000 2.457 43 C HA 0.028 4.488 4.460 -0.001 0.000 0.278 43 C C 2.925 178.020 174.990 0.176 0.000 1.309 43 C CA 0.332 59.420 59.018 0.116 0.000 1.735 43 C CB -1.504 26.235 27.740 -0.001 0.000 1.992 43 C HN 0.279 nan 8.230 nan 0.000 0.493 44 R N 1.049 121.590 120.500 0.068 0.000 2.096 44 R HA -0.151 4.189 4.340 -0.001 0.000 0.240 44 R C 2.120 178.479 176.300 0.098 0.000 1.139 44 R CA 2.173 58.307 56.100 0.057 0.000 0.952 44 R CB -0.622 29.683 30.300 0.009 0.000 0.854 44 R HN 0.560 nan 8.270 nan 0.000 0.436 45 G N -1.006 107.856 108.800 0.104 0.000 2.683 45 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.213 45 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.213 45 G C 1.057 176.033 174.900 0.126 0.000 1.142 45 G CA -0.142 45.013 45.100 0.092 0.000 0.793 45 G HN 0.365 nan 8.290 nan 0.000 0.534 46 F N 1.999 121.981 119.950 0.052 0.000 2.234 46 F HA 0.051 4.578 4.527 -0.001 0.000 0.296 46 F C 2.662 178.499 175.800 0.063 0.000 1.089 46 F CA 1.617 59.641 58.000 0.041 0.000 1.343 46 F CB -0.404 38.628 39.000 0.052 0.000 1.040 46 F HN 0.064 nan 8.300 nan 0.000 0.498 47 T N 2.494 117.084 114.554 0.060 0.000 2.699 47 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 47 T C -0.609 174.017 174.700 -0.124 0.000 1.036 47 T CA 2.054 64.162 62.100 0.014 0.000 1.147 47 T CB -1.395 67.633 68.868 0.267 0.000 0.862 47 T HN 0.249 nan 8.240 nan 0.000 0.446 48 P HA -0.028 nan 4.420 nan 0.000 0.221 48 P C 1.382 178.608 177.300 -0.123 0.000 1.150 48 P CA 1.106 64.148 63.100 -0.097 0.000 0.800 48 P CB -0.079 31.589 31.700 -0.054 0.000 0.787 49 Q N -0.732 118.939 119.800 -0.215 0.000 2.123 49 Q HA -0.093 4.246 4.340 -0.001 0.000 0.199 49 Q C 2.148 178.010 176.000 -0.230 0.000 0.966 49 Q CA 0.784 56.468 55.803 -0.199 0.000 0.845 49 Q CB -0.613 27.992 28.738 -0.221 0.000 0.907 49 Q HN 0.146 nan 8.270 nan 0.000 0.439 50 L N 0.518 121.436 121.223 -0.509 0.000 2.156 50 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 50 L C 1.846 178.820 176.870 0.173 0.000 1.095 50 L CA 1.372 56.024 54.840 -0.314 0.000 0.770 50 L CB -0.123 41.509 42.059 -0.711 0.000 0.914 50 L HN 0.184 nan 8.230 nan 0.000 0.439 51 I N -0.610 120.040 120.570 0.134 0.000 2.252 51 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 51 I C 2.471 178.692 176.117 0.173 0.000 1.102 51 I CA 1.457 62.841 61.300 0.140 0.000 1.385 51 I CB -0.256 37.659 38.000 -0.143 0.000 1.064 51 I HN 0.406 nan 8.210 nan 0.000 0.414 52 E N 0.907 121.167 120.200 0.100 0.000 2.058 52 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 52 E C 2.185 178.887 176.600 0.170 0.000 0.997 52 E CA 1.513 57.969 56.400 0.093 0.000 0.801 52 E CB -0.133 29.604 29.700 0.062 0.000 0.746 52 E HN 0.393 nan 8.360 nan 0.000 0.450 53 F N 0.018 120.061 119.950 0.156 0.000 2.186 53 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 53 F C 2.089 178.148 175.800 0.432 0.000 1.090 53 F CA 1.644 59.833 58.000 0.315 0.000 1.307 53 F CB -0.396 38.794 39.000 0.317 0.000 1.019 53 F HN 0.140 nan 8.300 nan 0.000 0.489 54 Y N 1.051 121.611 120.300 0.433 0.000 2.145 54 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 54 Y C 2.196 178.195 175.900 0.166 0.000 1.145 54 Y CA 2.087 60.431 58.100 0.407 0.000 1.148 54 Y CB -0.634 38.129 38.460 0.505 0.000 0.981 54 Y HN 0.006 nan 8.280 nan 0.000 0.507 55 D N 0.138 120.688 120.400 0.249 0.000 2.144 55 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 55 D C 1.959 178.166 176.300 -0.155 0.000 0.984 55 D CA 1.458 55.498 54.000 0.066 0.000 0.834 55 D CB -0.154 40.666 40.800 0.033 0.000 0.955 55 D HN 0.396 nan 8.370 nan 0.000 0.465 56 K N -0.870 119.319 120.400 -0.351 0.000 2.062 56 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 56 K C 0.997 177.065 176.600 -0.885 0.000 1.051 56 K CA 0.863 56.694 56.287 -0.760 0.000 0.941 56 K CB 0.093 31.809 32.500 -1.305 0.000 0.719 56 K HN 0.133 nan 8.250 nan 0.000 0.440 57 F N -0.902 118.808 119.950 -0.400 0.000 2.798 57 F HA 0.109 4.635 4.527 -0.001 0.000 0.328 57 F C 1.757 177.139 175.800 -0.696 0.000 1.098 57 F CA -0.425 57.276 58.000 -0.498 0.000 1.172 57 F CB -0.012 38.605 39.000 -0.640 0.000 1.072 57 F HN 0.098 nan 8.300 nan 0.000 0.555 58 H N 0.364 118.878 119.070 -0.926 0.000 2.423 58 H HA -0.089 4.467 4.556 -0.001 0.000 0.297 58 H C 1.651 176.477 175.328 -0.837 0.000 1.075 58 H CA 1.951 57.047 56.048 -1.586 0.000 1.342 58 H CB -0.181 28.524 29.762 -1.761 0.000 1.395 58 H HN 0.493 nan 8.280 nan 0.000 0.530 59 E N 1.447 120.979 120.200 -1.113 0.000 2.086 59 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 59 E C 2.417 178.796 176.600 -0.369 0.000 0.975 59 E CA 1.126 57.121 56.400 -0.676 0.000 0.813 59 E CB 0.168 29.461 29.700 -0.677 0.000 0.768 59 E HN 0.515 nan 8.360 nan 0.000 0.457 60 S N 0.268 115.786 115.700 -0.304 0.000 2.423 60 S HA -0.048 4.421 4.470 -0.001 0.000 0.231 60 S C 1.606 176.133 174.600 -0.122 0.000 1.014 60 S CA 0.705 58.809 58.200 -0.160 0.000 0.965 60 S CB -0.079 63.069 63.200 -0.087 0.000 0.785 60 S HN 0.147 nan 8.310 nan 0.000 0.495 61 K N 0.938 121.252 120.400 -0.143 0.000 2.372 61 K HA 0.223 4.542 4.320 -0.001 0.000 0.200 61 K C -0.086 176.589 176.600 0.125 0.000 1.022 61 K CA -0.031 56.206 56.287 -0.084 0.000 1.125 61 K CB -0.127 32.155 32.500 -0.363 0.000 0.855 61 K HN 0.354 nan 8.250 nan 0.000 0.524 62 N N 1.611 120.300 118.700 -0.019 0.000 2.650 62 N HA -0.218 4.521 4.740 -0.001 0.000 0.272 62 N C -1.195 174.442 175.510 0.211 0.000 1.058 62 N CA 0.590 53.650 53.050 0.016 0.000 0.765 62 N CB -1.159 37.353 38.487 0.042 0.000 0.902 62 N HN 0.308 nan 8.380 nan 0.000 0.551 63 F N -1.230 118.796 119.950 0.127 0.000 2.650 63 F HA 0.896 5.423 4.527 -0.001 0.000 0.320 63 F C -0.036 175.920 175.800 0.259 0.000 1.091 63 F CA -1.275 56.848 58.000 0.205 0.000 0.962 63 F CB 1.419 40.660 39.000 0.401 0.000 1.363 63 F HN 0.063 nan 8.300 nan 0.000 0.482 64 E N 0.351 120.879 120.200 0.546 0.000 2.367 64 E HA 0.707 5.056 4.350 -0.001 0.000 0.273 64 E C -2.086 174.836 176.600 0.537 0.000 0.903 64 E CA -0.857 55.847 56.400 0.507 0.000 0.764 64 E CB 2.483 32.359 29.700 0.294 0.000 1.252 64 E HN 0.665 nan 8.360 nan 0.000 0.446 65 V N 2.680 122.850 119.914 0.426 0.000 2.513 65 V HA 0.569 4.688 4.120 -0.001 0.000 0.299 65 V C -0.733 175.336 176.094 -0.042 0.000 1.035 65 V CA -0.819 61.477 62.300 -0.008 0.000 0.889 65 V CB 1.847 33.228 31.823 -0.736 0.000 0.988 65 V HN 0.554 nan 8.190 nan 0.000 0.440 66 V N 5.235 125.145 119.914 -0.007 0.000 2.376 66 V HA 0.357 4.477 4.120 -0.001 0.000 0.287 66 V C -0.450 175.769 176.094 0.208 0.000 1.015 66 V CA -0.603 61.794 62.300 0.162 0.000 0.834 66 V CB 1.453 33.404 31.823 0.214 0.000 1.001 66 V HN 0.699 nan 8.190 nan 0.000 0.428 67 F N 5.622 125.658 119.950 0.145 0.000 2.506 67 F HA 0.306 4.832 4.527 -0.001 0.000 0.371 67 F C 0.292 176.128 175.800 0.061 0.000 1.078 67 F CA -0.833 57.257 58.000 0.150 0.000 1.195 67 F CB 0.278 39.483 39.000 0.341 0.000 1.099 67 F HN 0.439 nan 8.300 nan 0.000 0.548 68 C N 6.305 125.474 119.300 -0.219 0.000 2.250 68 C HA 0.298 4.757 4.460 -0.001 0.000 0.319 68 C C 0.618 175.423 174.990 -0.308 0.000 1.124 68 C CA -0.738 58.075 59.018 -0.342 0.000 1.527 68 C CB -0.229 27.176 27.740 -0.558 0.000 2.001 68 C HN 0.929 nan 8.230 nan 0.000 0.435 69 T N 1.331 115.585 114.554 -0.499 0.000 2.899 69 T HA 0.184 4.533 4.350 -0.001 0.000 0.295 69 T C 0.170 175.083 174.700 0.354 0.000 1.033 69 T CA 0.344 62.294 62.100 -0.249 0.000 1.084 69 T CB 0.393 69.162 68.868 -0.164 0.000 0.979 69 T HN 0.760 nan 8.240 nan 0.000 0.532 70 W N 1.940 123.322 121.300 0.136 0.000 2.991 70 W HA 0.352 5.011 4.660 -0.001 0.000 0.391 70 W C 0.232 177.041 176.519 0.483 0.000 1.054 70 W CA -1.106 56.395 57.345 0.261 0.000 1.856 70 W CB -0.136 29.485 29.460 0.269 0.000 1.132 70 W HN 0.585 nan 8.180 nan 0.000 0.601 71 D N 0.834 121.616 120.400 0.637 0.000 2.389 71 D HA 0.031 4.670 4.640 -0.001 0.000 0.247 71 D C 0.694 177.365 176.300 0.619 0.000 1.128 71 D CA 0.597 55.019 54.000 0.703 0.000 0.884 71 D CB 1.241 42.439 40.800 0.662 0.000 1.194 71 D HN 0.231 nan 8.370 nan 0.000 0.441 72 E N 0.878 121.396 120.200 0.529 0.000 2.498 72 E HA 0.049 4.399 4.350 -0.001 0.000 0.203 72 E C -0.237 176.628 176.600 0.442 0.000 1.013 72 E CA 0.046 56.688 56.400 0.404 0.000 0.927 72 E CB 0.848 30.674 29.700 0.209 0.000 1.012 72 E HN 0.418 nan 8.360 nan 0.000 0.482 73 E N 1.002 121.421 120.200 0.364 0.000 2.171 73 E HA 0.091 4.441 4.350 -0.001 0.000 0.271 73 E C 0.132 176.679 176.600 -0.089 0.000 0.916 73 E CA -0.164 56.339 56.400 0.171 0.000 0.774 73 E CB 1.896 31.683 29.700 0.145 0.000 1.128 73 E HN 0.085 nan 8.360 nan 0.000 0.403 74 E N 2.619 122.525 120.200 -0.490 0.000 2.106 74 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 74 E C 0.670 177.148 176.600 -0.204 0.000 0.984 74 E CA 1.264 57.120 56.400 -0.907 0.000 0.806 74 E CB 0.311 29.535 29.700 -0.793 0.000 0.750 74 E HN 0.454 nan 8.360 nan 0.000 0.458 75 D N -0.328 120.033 120.400 -0.066 0.000 2.117 75 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 75 D C 1.823 178.179 176.300 0.093 0.000 0.987 75 D CA 1.308 55.325 54.000 0.028 0.000 0.829 75 D CB -0.646 40.172 40.800 0.031 0.000 0.961 75 D HN 0.360 nan 8.370 nan 0.000 0.460 76 G N 0.310 109.190 108.800 0.132 0.000 2.421 76 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 76 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 76 G C 1.508 176.586 174.900 0.297 0.000 1.171 76 G CA 0.553 45.773 45.100 0.200 0.000 0.775 76 G HN 0.283 nan 8.290 nan 0.000 0.543 77 F N 2.533 122.602 119.950 0.198 0.000 2.069 77 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 77 F C 2.760 178.769 175.800 0.349 0.000 1.113 77 F CA 1.777 59.972 58.000 0.325 0.000 1.214 77 F CB -0.473 38.641 39.000 0.190 0.000 0.978 77 F HN 0.224 nan 8.300 nan 0.000 0.474 78 A N 0.369 123.258 122.820 0.115 0.000 1.902 78 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 78 A C 2.460 180.048 177.584 0.006 0.000 1.181 78 A CA 1.579 53.619 52.037 0.005 0.000 0.623 78 A CB -1.843 17.242 19.000 0.141 0.000 0.818 78 A HN 0.563 nan 8.150 nan 0.000 0.443 79 G N -2.012 106.822 108.800 0.057 0.000 2.422 79 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 79 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 79 G C 1.539 176.477 174.900 0.063 0.000 1.140 79 G CA 1.229 46.355 45.100 0.042 0.000 0.775 79 G HN 0.500 nan 8.290 nan 0.000 0.545 80 Y N 0.523 120.790 120.300 -0.056 0.000 2.184 80 Y HA 0.064 4.614 4.550 -0.001 0.000 0.290 80 Y C 2.189 177.981 175.900 -0.180 0.000 1.129 80 Y CA 0.288 58.330 58.100 -0.096 0.000 1.144 80 Y CB -0.707 37.742 38.460 -0.019 0.000 0.995 80 Y HN 0.193 nan 8.280 nan 0.000 0.513 81 F N 0.713 120.457 119.950 -0.344 0.000 2.216 81 F HA -0.042 4.485 4.527 -0.001 0.000 0.300 81 F C 2.223 177.802 175.800 -0.368 0.000 1.085 81 F CA 1.137 58.858 58.000 -0.465 0.000 1.326 81 F CB -0.839 37.869 39.000 -0.487 0.000 1.027 81 F HN 0.037 nan 8.300 nan 0.000 0.497 82 A N 0.312 122.889 122.820 -0.404 0.000 2.024 82 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 82 A C 2.170 179.482 177.584 -0.454 0.000 1.164 82 A CA 1.712 53.488 52.037 -0.434 0.000 0.643 82 A CB -0.652 18.224 19.000 -0.206 0.000 0.806 82 A HN 0.497 nan 8.150 nan 0.000 0.451 83 K N -1.123 119.038 120.400 -0.397 0.000 2.418 83 K HA 0.176 4.496 4.320 -0.001 0.000 0.195 83 K C 0.196 176.452 176.600 -0.573 0.000 1.035 83 K CA 0.179 56.242 56.287 -0.373 0.000 1.003 83 K CB -0.002 32.368 32.500 -0.216 0.000 0.793 83 K HN 0.501 nan 8.250 nan 0.000 0.494 84 M N 1.456 120.552 119.600 -0.840 0.000 2.314 84 M HA 0.137 4.616 4.480 -0.001 0.000 0.342 84 M C -1.735 173.851 176.300 -1.190 0.000 1.171 84 M CA -1.879 52.662 55.300 -1.265 0.000 1.098 84 M CB 1.075 32.803 32.600 -1.453 0.000 1.559 84 M HN -0.202 nan 8.290 nan 0.000 0.459 85 P HA 0.086 nan 4.420 nan 0.000 0.267 85 P C -0.800 176.192 177.300 -0.514 0.000 1.289 85 P CA 0.447 63.117 63.100 -0.717 0.000 0.866 85 P CB 0.115 31.524 31.700 -0.485 0.000 1.309 86 W N 0.853 121.905 121.300 -0.413 0.000 2.093 86 W HA 0.589 5.249 4.660 -0.001 0.000 0.626 86 W C -0.206 176.411 176.519 0.164 0.000 1.436 86 W CA -0.925 56.273 57.345 -0.244 0.000 1.314 86 W CB -0.935 28.217 29.460 -0.514 0.000 3.308 86 W HN -0.411 nan 8.180 nan 0.000 0.758 87 L N 1.289 122.932 121.223 0.700 0.000 2.365 87 L HA 0.860 5.200 4.340 -0.001 0.000 0.267 87 L C -0.116 177.052 176.870 0.496 0.000 1.033 87 L CA -1.469 53.700 54.840 0.548 0.000 0.802 87 L CB 1.081 43.344 42.059 0.340 0.000 1.267 87 L HN 0.627 nan 8.230 nan 0.000 0.457 88 A N 0.315 123.192 122.820 0.095 0.000 2.515 88 A HA 0.658 4.977 4.320 -0.001 0.000 0.298 88 A C -0.953 176.627 177.584 -0.006 0.000 1.059 88 A CA -0.510 51.492 52.037 -0.059 0.000 0.698 88 A CB 1.612 20.215 19.000 -0.663 0.000 1.289 88 A HN 0.304 nan 8.150 nan 0.000 0.404 89 V N 2.981 122.895 119.914 -0.000 0.000 2.585 89 V HA 0.195 4.315 4.120 -0.001 0.000 0.296 89 V C -1.967 174.078 176.094 -0.081 0.000 1.035 89 V CA -0.692 61.591 62.300 -0.027 0.000 1.084 89 V CB 0.576 32.360 31.823 -0.064 0.000 0.953 89 V HN 0.779 nan 8.190 nan 0.000 0.483 90 P HA -0.005 nan 4.420 nan 0.000 0.267 90 P C 0.531 177.684 177.300 -0.245 0.000 1.200 90 P CA -0.025 63.033 63.100 -0.071 0.000 0.772 90 P CB 0.341 32.036 31.700 -0.008 0.000 0.855 91 F N 3.498 123.104 119.950 -0.575 0.000 2.154 91 F HA -0.266 4.260 4.527 -0.001 0.000 0.301 91 F C 2.102 177.708 175.800 -0.323 0.000 1.087 91 F CA 2.168 59.749 58.000 -0.699 0.000 1.274 91 F CB -0.684 37.899 39.000 -0.695 0.000 1.009 91 F HN 0.361 nan 8.300 nan 0.000 0.485 92 A N -0.951 121.789 122.820 -0.134 0.000 2.125 92 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 92 A C 1.572 179.032 177.584 -0.208 0.000 1.156 92 A CA 1.006 52.953 52.037 -0.151 0.000 0.671 92 A CB -0.440 18.546 19.000 -0.023 0.000 0.794 92 A HN 0.435 nan 8.150 nan 0.000 0.459 93 Q N -0.196 119.474 119.800 -0.216 0.000 2.237 93 Q HA 0.235 4.575 4.340 -0.001 0.000 0.252 93 Q C 1.071 176.934 176.000 -0.228 0.000 0.877 93 Q CA 0.089 55.785 55.803 -0.177 0.000 1.011 93 Q CB 0.037 28.707 28.738 -0.113 0.000 1.118 93 Q HN 0.535 nan 8.270 nan 0.000 0.458 94 S N 0.713 116.203 115.700 -0.351 0.000 2.419 94 S HA -0.174 4.296 4.470 -0.001 0.000 0.233 94 S C 1.723 176.198 174.600 -0.209 0.000 1.016 94 S CA 1.013 59.008 58.200 -0.342 0.000 0.974 94 S CB 0.165 63.024 63.200 -0.568 0.000 0.786 94 S HN 0.548 nan 8.310 nan 0.000 0.492 95 E N 1.288 121.383 120.200 -0.175 0.000 2.085 95 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 95 E C 2.085 178.634 176.600 -0.085 0.000 0.994 95 E CA 1.071 57.399 56.400 -0.119 0.000 0.801 95 E CB -0.231 29.408 29.700 -0.102 0.000 0.743 95 E HN 0.505 nan 8.360 nan 0.000 0.453 96 A N 0.343 123.114 122.820 -0.081 0.000 1.972 96 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 96 A C 2.350 179.919 177.584 -0.025 0.000 1.169 96 A CA 1.253 53.260 52.037 -0.051 0.000 0.635 96 A CB -0.436 18.535 19.000 -0.049 0.000 0.810 96 A HN 0.236 nan 8.150 nan 0.000 0.446 97 V N -0.114 119.780 119.914 -0.033 0.000 2.453 97 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 97 V C 2.590 178.754 176.094 0.117 0.000 1.048 97 V CA 2.171 64.501 62.300 0.051 0.000 1.049 97 V CB -0.799 31.036 31.823 0.020 0.000 0.672 97 V HN 0.663 nan 8.190 nan 0.000 0.457 98 Q N -0.237 119.565 119.800 0.003 0.000 2.079 98 Q HA -0.194 4.146 4.340 -0.001 0.000 0.200 98 Q C 2.300 178.298 176.000 -0.004 0.000 0.974 98 Q CA 1.366 57.144 55.803 -0.041 0.000 0.840 98 Q CB -0.212 28.459 28.738 -0.112 0.000 0.898 98 Q HN 0.577 nan 8.270 nan 0.000 0.430 99 K N 0.359 120.758 120.400 -0.003 0.000 2.097 99 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 99 K C 2.027 178.664 176.600 0.062 0.000 1.049 99 K CA 0.857 57.148 56.287 0.008 0.000 0.933 99 K CB -0.143 32.347 32.500 -0.017 0.000 0.717 99 K HN 0.080 nan 8.250 nan 0.000 0.442 100 L N 1.111 122.398 121.223 0.106 0.000 2.056 100 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 100 L C 1.941 178.984 176.870 0.289 0.000 1.078 100 L CA 1.729 56.686 54.840 0.195 0.000 0.749 100 L CB -0.388 41.772 42.059 0.167 0.000 0.901 100 L HN -0.029 nan 8.230 nan 0.000 0.433 101 S N -0.611 115.251 115.700 0.269 0.000 2.399 101 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 101 S C 1.936 176.576 174.600 0.067 0.000 1.022 101 S CA 1.441 59.713 58.200 0.121 0.000 0.983 101 S CB -0.270 63.090 63.200 0.268 0.000 0.803 101 S HN 0.480 nan 8.310 nan 0.000 0.480 102 K N 0.582 121.016 120.400 0.057 0.000 2.116 102 K HA -0.138 4.181 4.320 -0.001 0.000 0.203 102 K C 2.070 178.681 176.600 0.017 0.000 1.052 102 K CA 1.080 57.378 56.287 0.020 0.000 0.952 102 K CB -0.191 32.308 32.500 -0.001 0.000 0.729 102 K HN 0.396 nan 8.250 nan 0.000 0.446 103 H N -0.469 118.564 119.070 -0.062 0.000 2.352 103 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 103 H C 0.854 176.056 175.328 -0.211 0.000 1.097 103 H CA 2.099 58.047 56.048 -0.167 0.000 1.311 103 H CB -0.067 29.540 29.762 -0.259 0.000 1.377 103 H HN 0.175 nan 8.280 nan 0.000 0.504 104 F N 0.552 120.452 119.950 -0.083 0.000 2.732 104 F HA 0.176 4.703 4.527 -0.001 0.000 0.303 104 F C 0.562 176.278 175.800 -0.139 0.000 1.110 104 F CA -0.003 57.911 58.000 -0.142 0.000 1.355 104 F CB -0.239 38.731 39.000 -0.049 0.000 1.081 104 F HN 0.139 nan 8.300 nan 0.000 0.565 105 N N 0.488 119.202 118.700 0.023 0.000 2.725 105 N HA -0.173 4.566 4.740 -0.001 0.000 0.251 105 N C -0.623 174.893 175.510 0.011 0.000 1.031 105 N CA 0.333 53.387 53.050 0.008 0.000 0.720 105 N CB -1.401 37.083 38.487 -0.006 0.000 0.930 105 N HN -0.035 nan 8.380 nan 0.000 0.543 106 V N 1.013 120.922 119.914 -0.009 0.000 2.397 106 V HA -0.000 4.119 4.120 -0.001 0.000 0.262 106 V C 1.584 177.755 176.094 0.129 0.000 1.047 106 V CA 0.323 62.592 62.300 -0.051 0.000 1.003 106 V CB 0.848 32.505 31.823 -0.276 0.000 1.037 106 V HN 0.253 nan 8.190 nan 0.000 0.480 107 E N 2.565 122.811 120.200 0.076 0.000 2.447 107 E HA 0.074 4.423 4.350 -0.001 0.000 0.195 107 E C 0.630 177.340 176.600 0.183 0.000 1.028 107 E CA 0.422 56.902 56.400 0.133 0.000 0.876 107 E CB 0.550 30.287 29.700 0.060 0.000 0.885 107 E HN 0.800 nan 8.360 nan 0.000 0.500 108 S N 0.167 115.916 115.700 0.081 0.000 2.625 108 S HA 0.610 5.080 4.470 -0.001 0.000 0.271 108 S C -0.702 173.753 174.600 -0.242 0.000 1.161 108 S CA -1.167 57.046 58.200 0.022 0.000 0.820 108 S CB 1.333 64.540 63.200 0.012 0.000 1.137 108 S HN 0.193 nan 8.310 nan 0.000 0.470 109 I N -1.473 118.906 120.570 -0.319 0.000 2.689 109 I HA 0.735 4.905 4.170 -0.001 0.000 0.299 109 I C -2.897 173.071 176.117 -0.248 0.000 1.059 109 I CA -2.809 58.222 61.300 -0.448 0.000 1.055 109 I CB 2.277 39.809 38.000 -0.778 0.000 1.243 109 I HN 0.423 nan 8.210 nan 0.000 0.425 110 P HA 0.348 nan 4.420 nan 0.000 0.277 110 P C -0.749 176.440 177.300 -0.185 0.000 1.240 110 P CA -0.068 62.934 63.100 -0.164 0.000 0.798 110 P CB 1.530 33.270 31.700 0.067 0.000 0.979 111 T N 1.841 116.367 114.554 -0.048 0.000 2.956 111 T HA 0.463 4.813 4.350 -0.001 0.000 0.312 111 T C -1.279 173.584 174.700 0.271 0.000 1.151 111 T CA -0.280 61.822 62.100 0.004 0.000 1.024 111 T CB 1.047 69.869 68.868 -0.077 0.000 1.140 111 T HN 0.248 nan 8.240 nan 0.000 0.473 112 L N 3.981 125.293 121.223 0.149 0.000 2.406 112 L HA 0.707 5.046 4.340 -0.001 0.000 0.272 112 L C -1.571 175.403 176.870 0.173 0.000 0.980 112 L CA -0.477 54.488 54.840 0.208 0.000 0.831 112 L CB 1.078 43.152 42.059 0.025 0.000 1.253 112 L HN 0.656 nan 8.230 nan 0.000 0.406 113 I N 4.133 124.851 120.570 0.247 0.000 2.436 113 I HA 0.568 4.738 4.170 -0.001 0.000 0.289 113 I C 0.344 176.493 176.117 0.052 0.000 1.010 113 I CA -0.650 60.688 61.300 0.062 0.000 1.098 113 I CB 2.059 39.929 38.000 -0.216 0.000 1.266 113 I HN 0.736 nan 8.210 nan 0.000 0.434 114 G N 5.706 114.493 108.800 -0.021 0.000 2.372 114 G HA2 0.641 4.601 3.960 -0.001 0.000 0.323 114 G HA3 0.641 4.601 3.960 -0.001 0.000 0.323 114 G C -0.704 174.001 174.900 -0.324 0.000 1.152 114 G CA -0.416 44.431 45.100 -0.421 0.000 0.906 114 G HN 0.486 nan 8.290 nan 0.000 0.460 115 V N -0.071 119.620 119.914 -0.371 0.000 2.914 115 V HA 0.686 4.805 4.120 -0.001 0.000 0.314 115 V C -0.722 175.285 176.094 -0.145 0.000 1.084 115 V CA -1.378 60.835 62.300 -0.145 0.000 0.963 115 V CB 2.078 33.896 31.823 -0.008 0.000 1.025 115 V HN 0.616 nan 8.190 nan 0.000 0.432 116 D N 2.205 122.587 120.400 -0.030 0.000 2.348 116 D HA 0.585 5.225 4.640 -0.001 0.000 0.253 116 D C 1.083 177.404 176.300 0.035 0.000 1.161 116 D CA 0.558 54.546 54.000 -0.020 0.000 0.876 116 D CB 1.932 42.739 40.800 0.012 0.000 1.160 116 D HN 0.909 nan 8.370 nan 0.000 0.459 117 A N 3.890 126.721 122.820 0.019 0.000 1.933 117 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 117 A C 1.718 179.347 177.584 0.075 0.000 1.175 117 A CA 1.357 53.429 52.037 0.059 0.000 0.628 117 A CB -0.282 18.744 19.000 0.044 0.000 0.814 117 A HN 0.671 nan 8.150 nan 0.000 0.444 118 D N -0.390 120.043 120.400 0.055 0.000 2.123 118 D HA -0.075 4.564 4.640 -0.001 0.000 0.200 118 D C 2.363 178.695 176.300 0.054 0.000 0.976 118 D CA 1.825 55.855 54.000 0.050 0.000 0.831 118 D CB -0.168 40.654 40.800 0.037 0.000 0.974 118 D HN 0.584 nan 8.370 nan 0.000 0.469 119 S N -1.598 114.138 115.700 0.060 0.000 2.502 119 S HA 0.315 4.784 4.470 -0.001 0.000 0.215 119 S C 1.787 176.441 174.600 0.090 0.000 1.009 119 S CA 0.718 58.954 58.200 0.061 0.000 0.908 119 S CB 0.925 64.156 63.200 0.053 0.000 0.801 119 S HN 0.270 nan 8.310 nan 0.000 0.505 120 G N 1.358 110.247 108.800 0.148 0.000 2.176 120 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.253 120 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.253 120 G C -0.504 174.590 174.900 0.323 0.000 0.979 120 G CA 0.083 45.352 45.100 0.281 0.000 0.641 120 G HN 0.555 nan 8.290 nan 0.000 0.530 121 D N 0.340 120.854 120.400 0.189 0.000 2.443 121 D HA 0.387 5.026 4.640 -0.001 0.000 0.239 121 D C 0.887 177.302 176.300 0.191 0.000 1.136 121 D CA -0.027 54.078 54.000 0.175 0.000 0.879 121 D CB 1.498 42.356 40.800 0.097 0.000 1.195 121 D HN 0.166 nan 8.370 nan 0.000 0.443 122 V N 2.857 122.907 119.914 0.226 0.000 2.530 122 V HA 0.032 4.151 4.120 -0.001 0.000 0.282 122 V C 1.332 177.471 176.094 0.075 0.000 1.048 122 V CA -0.217 62.198 62.300 0.191 0.000 0.997 122 V CB 1.520 33.512 31.823 0.281 0.000 0.987 122 V HN 0.396 nan 8.190 nan 0.000 0.477 123 V N 3.079 122.991 119.914 -0.003 0.000 2.627 123 V HA 0.163 4.282 4.120 -0.001 0.000 0.239 123 V C 0.839 176.912 176.094 -0.035 0.000 1.077 123 V CA 1.320 63.588 62.300 -0.054 0.000 1.103 123 V CB 0.803 32.535 31.823 -0.153 0.000 0.802 123 V HN 0.880 nan 8.190 nan 0.000 0.482 124 T N -0.677 113.860 114.554 -0.027 0.000 2.956 124 T HA 0.406 4.755 4.350 -0.001 0.000 0.312 124 T C 0.327 175.035 174.700 0.013 0.000 1.151 124 T CA 0.352 62.471 62.100 0.030 0.000 1.024 124 T CB 1.864 70.801 68.868 0.114 0.000 1.140 124 T HN 0.356 nan 8.240 nan 0.000 0.473 125 T N 1.162 115.718 114.554 0.003 0.000 3.040 125 T HA 0.349 4.699 4.350 -0.001 0.000 0.266 125 T C 0.930 175.603 174.700 -0.044 0.000 1.005 125 T CA -0.352 61.725 62.100 -0.037 0.000 0.906 125 T CB 0.031 68.885 68.868 -0.024 0.000 1.082 125 T HN 0.563 nan 8.240 nan 0.000 0.531 126 R N 0.305 120.781 120.500 -0.039 0.000 2.629 126 R HA 0.568 4.907 4.340 -0.001 0.000 0.408 126 R C 1.800 177.982 176.300 -0.196 0.000 1.057 126 R CA 0.194 56.231 56.100 -0.105 0.000 1.119 126 R CB 0.318 30.565 30.300 -0.088 0.000 1.403 126 R HN 0.318 nan 8.270 nan 0.000 0.576 127 A N 1.216 123.940 122.820 -0.160 0.000 2.121 127 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 127 A C 2.035 179.327 177.584 -0.487 0.000 1.154 127 A CA 0.971 52.789 52.037 -0.365 0.000 0.679 127 A CB -0.282 18.639 19.000 -0.132 0.000 0.795 127 A HN 0.144 nan 8.150 nan 0.000 0.458 128 R N 0.177 120.454 120.500 -0.371 0.000 2.075 128 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 128 R C 2.102 178.084 176.300 -0.530 0.000 1.126 128 R CA 1.659 57.415 56.100 -0.575 0.000 0.963 128 R CB -0.609 29.288 30.300 -0.672 0.000 0.858 128 R HN 0.402 nan 8.270 nan 0.000 0.435 129 A N 0.356 122.929 122.820 -0.412 0.000 1.897 129 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 129 A C 2.237 179.591 177.584 -0.383 0.000 1.181 129 A CA 1.941 53.778 52.037 -0.333 0.000 0.620 129 A CB -0.900 17.953 19.000 -0.246 0.000 0.821 129 A HN 0.619 nan 8.150 nan 0.000 0.443 130 T N -1.862 112.364 114.554 -0.547 0.000 2.867 130 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 130 T C 1.741 175.870 174.700 -0.951 0.000 1.057 130 T CA 1.376 63.028 62.100 -0.747 0.000 1.136 130 T CB -0.415 67.837 68.868 -1.026 0.000 0.874 130 T HN 0.194 nan 8.240 nan 0.000 0.466 131 L N 1.557 122.132 121.223 -1.080 0.000 2.093 131 L HA 0.114 4.454 4.340 -0.001 0.000 0.208 131 L C 2.545 179.219 176.870 -0.325 0.000 1.085 131 L CA 1.214 55.546 54.840 -0.848 0.000 0.755 131 L CB -0.918 40.707 42.059 -0.723 0.000 0.904 131 L HN 0.173 nan 8.230 nan 0.000 0.435 132 V N 0.005 119.800 119.914 -0.199 0.000 2.392 132 V HA -0.256 3.864 4.120 -0.001 0.000 0.249 132 V C 2.520 178.570 176.094 -0.073 0.000 1.059 132 V CA 1.709 63.971 62.300 -0.064 0.000 1.051 132 V CB -0.784 31.014 31.823 -0.041 0.000 0.658 132 V HN 0.436 nan 8.190 nan 0.000 0.455 133 K N -0.251 120.073 120.400 -0.126 0.000 2.365 133 K HA 0.035 4.355 4.320 -0.001 0.000 0.197 133 K C 0.537 177.130 176.600 -0.011 0.000 1.042 133 K CA 0.610 56.857 56.287 -0.066 0.000 0.987 133 K CB -0.055 32.395 32.500 -0.083 0.000 0.779 133 K HN 0.477 nan 8.250 nan 0.000 0.484 134 D N 0.471 120.865 120.400 -0.009 0.000 2.656 134 D HA 0.123 4.763 4.640 -0.001 0.000 0.303 134 D C -1.923 174.509 176.300 0.220 0.000 1.199 134 D CA -1.846 52.241 54.000 0.145 0.000 0.797 134 D CB 0.946 41.916 40.800 0.285 0.000 1.170 134 D HN -0.159 nan 8.370 nan 0.000 0.509 135 P HA -0.102 nan 4.420 nan 0.000 0.222 135 P C 0.597 178.214 177.300 0.528 0.000 1.147 135 P CA 0.855 64.138 63.100 0.305 0.000 0.790 135 P CB 0.525 32.351 31.700 0.210 0.000 0.780 136 E N -0.816 119.622 120.200 0.398 0.000 2.479 136 E HA 0.168 4.517 4.350 -0.001 0.000 0.193 136 E C 1.385 178.083 176.600 0.163 0.000 1.049 136 E CA 0.329 56.958 56.400 0.382 0.000 0.870 136 E CB -0.765 29.085 29.700 0.250 0.000 0.944 136 E HN 0.260 nan 8.360 nan 0.000 0.492 137 G N 2.311 111.343 108.800 0.387 0.000 2.273 137 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.280 137 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.280 137 G C 0.724 175.634 174.900 0.017 0.000 1.047 137 G CA 0.666 45.911 45.100 0.242 0.000 0.869 137 G HN 0.354 nan 8.290 nan 0.000 0.502 138 E N -1.100 119.156 120.200 0.094 0.000 2.204 138 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 138 E C 1.795 178.416 176.600 0.036 0.000 0.990 138 E CA 0.958 57.387 56.400 0.047 0.000 0.821 138 E CB 0.029 29.776 29.700 0.079 0.000 0.750 138 E HN 0.506 nan 8.360 nan 0.000 0.477 139 Q N -0.398 119.449 119.800 0.078 0.000 2.179 139 Q HA 0.131 4.470 4.340 -0.001 0.000 0.213 139 Q C -0.202 175.573 176.000 -0.374 0.000 0.833 139 Q CA -0.361 55.444 55.803 0.004 0.000 0.990 139 Q CB -0.089 28.768 28.738 0.197 0.000 1.132 139 Q HN 0.154 nan 8.270 nan 0.000 0.493 140 F N 4.042 123.523 119.950 -0.781 0.000 2.595 140 F HA 0.058 4.585 4.527 -0.000 0.000 0.359 140 F C -1.328 174.094 175.800 -0.630 0.000 1.147 140 F CA -0.995 56.240 58.000 -1.276 0.000 1.341 140 F CB 0.882 39.353 39.000 -0.882 0.000 1.104 140 F HN -0.041 nan 8.300 nan 0.000 0.603 141 P HA 0.053 nan 4.420 nan 0.000 0.243 141 P C -1.071 175.842 177.300 -0.646 0.000 1.672 141 P CA 0.033 62.137 63.100 -1.660 0.000 1.000 141 P CB -0.243 30.617 31.700 -1.400 0.000 1.562 142 W N -0.133 121.038 121.300 -0.216 0.000 5.721 142 W HA -0.211 4.448 4.660 -0.001 0.000 0.406 142 W C -0.302 176.148 176.519 -0.115 0.000 1.576 142 W CA -0.044 57.226 57.345 -0.126 0.000 0.977 142 W CB -2.658 26.730 29.460 -0.119 0.000 2.771 142 W HN 0.221 nan 8.180 nan 0.000 1.435 143 K N 0.964 121.364 120.400 0.001 0.000 2.489 143 K HA 0.041 4.361 4.320 -0.001 0.000 0.278 143 K C 0.664 177.281 176.600 0.028 0.000 1.000 143 K CA -0.159 56.123 56.287 -0.009 0.000 1.012 143 K CB 0.558 33.035 32.500 -0.039 0.000 0.903 143 K HN -0.151 nan 8.250 nan 0.000 0.485 144 D N 1.046 121.460 120.400 0.024 0.000 2.382 144 D HA 0.097 4.736 4.640 -0.001 0.000 0.240 144 D C 0.366 176.679 176.300 0.022 0.000 1.146 144 D CA 0.112 54.128 54.000 0.027 0.000 0.897 144 D CB 0.734 41.552 40.800 0.030 0.000 1.197 144 D HN 0.552 nan 8.370 nan 0.000 0.432 145 A N 0.000 122.832 122.820 0.020 0.000 2.254 145 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 145 A CA 0.000 52.047 52.037 0.017 0.000 0.836 145 A CB 0.000 19.009 19.000 0.015 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486