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 1vgx_1_A DATA FIRST_RESID 8 DATA SEQUENCE ESFDLDHTKV KAPYVRLAGV KTTPKGDQIS KYDLRFLQPN QGAIDPAAIH DATA SEQUENCE TLEHLLAGYM RDHLEGVVDV SPMGXRTGMY MAVIGEPDEQ GVMKAFEAAL DATA SEQUENCE KDTAGHDQPI PGVSELECGN YRDHDLAAAR QHARDVLDQG LKVQETILL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.458 176.600 -0.237 0.000 1.382 8 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 8 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 9 S N 1.011 116.607 115.700 -0.173 0.000 2.385 9 S HA 0.380 4.850 4.470 -0.000 0.000 0.191 9 S C -0.703 173.887 174.600 -0.016 0.000 1.196 9 S CA -0.570 57.515 58.200 -0.192 0.000 1.178 9 S CB -0.348 62.784 63.200 -0.114 0.000 1.258 9 S HN 0.200 nan 8.310 nan 0.000 0.430 10 F N 1.951 121.899 119.950 -0.003 0.000 2.629 10 F HA 0.077 4.604 4.527 0.000 0.000 0.369 10 F C 1.180 176.995 175.800 0.024 0.000 1.125 10 F CA -0.376 57.626 58.000 0.003 0.000 1.330 10 F CB 0.374 39.369 39.000 -0.009 0.000 1.071 10 F HN 0.412 nan 8.300 nan 0.000 0.595 11 D N 4.209 124.737 120.400 0.214 0.000 2.453 11 D HA 0.174 4.814 4.640 -0.000 0.000 0.223 11 D C -0.804 175.572 176.300 0.126 0.000 1.183 11 D CA -0.337 53.749 54.000 0.144 0.000 0.933 11 D CB 0.267 41.128 40.800 0.101 0.000 1.038 11 D HN 0.289 nan 8.370 nan 0.000 0.513 12 L N 3.213 124.514 121.223 0.131 0.000 2.371 12 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 12 L C -0.156 176.752 176.870 0.064 0.000 1.124 12 L CA -0.280 54.582 54.840 0.036 0.000 0.816 12 L CB 1.304 43.296 42.059 -0.112 0.000 1.129 12 L HN 0.160 nan 8.230 nan 0.000 0.448 13 D N 2.292 122.705 120.400 0.023 0.000 2.411 13 D HA 0.098 4.738 4.640 -0.000 0.000 0.225 13 D C 0.621 176.954 176.300 0.055 0.000 1.156 13 D CA 0.046 54.094 54.000 0.079 0.000 0.874 13 D CB 0.559 41.386 40.800 0.044 0.000 1.034 13 D HN 0.622 nan 8.370 nan 0.000 0.502 14 H N 1.027 120.132 119.070 0.058 0.000 2.545 14 H HA -0.043 4.513 4.556 0.000 0.000 0.282 14 H C 1.890 177.256 175.328 0.063 0.000 1.020 14 H CA 1.629 57.720 56.048 0.071 0.000 1.243 14 H CB 0.277 30.080 29.762 0.068 0.000 1.377 14 H HN 0.428 nan 8.280 nan 0.000 0.581 15 T N -2.486 112.157 114.554 0.147 0.000 3.100 15 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 15 T C 1.432 176.171 174.700 0.065 0.000 1.118 15 T CA 0.315 62.472 62.100 0.096 0.000 1.058 15 T CB 0.210 69.121 68.868 0.072 0.000 0.953 15 T HN 0.238 nan 8.240 nan 0.000 0.515 16 K N 1.238 121.666 120.400 0.047 0.000 2.358 16 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 16 K C 0.703 177.303 176.600 -0.001 0.000 1.030 16 K CA -0.038 56.260 56.287 0.017 0.000 1.097 16 K CB 1.019 33.519 32.500 -0.000 0.000 0.862 16 K HN 0.456 nan 8.250 nan 0.000 0.534 17 V N -0.289 119.631 119.914 0.009 0.000 3.036 17 V HA 0.351 4.471 4.120 -0.000 0.000 0.308 17 V C -0.333 175.819 176.094 0.096 0.000 1.070 17 V CA -0.768 61.524 62.300 -0.012 0.000 1.056 17 V CB 1.077 32.898 31.823 -0.003 0.000 1.084 17 V HN -0.048 nan 8.190 nan 0.000 0.471 18 K N 2.295 122.774 120.400 0.131 0.000 2.621 18 K HA 0.663 4.983 4.320 -0.000 0.000 0.233 18 K C -0.231 176.559 176.600 0.318 0.000 0.972 18 K CA -0.088 56.303 56.287 0.173 0.000 0.988 18 K CB 1.392 33.947 32.500 0.091 0.000 1.187 18 K HN 1.064 nan 8.250 nan 0.000 0.471 19 A N 4.402 127.386 122.820 0.274 0.000 2.386 19 A HA 0.517 4.837 4.320 -0.000 0.000 0.248 19 A C -1.996 175.650 177.584 0.104 0.000 1.082 19 A CA -0.863 51.270 52.037 0.160 0.000 0.789 19 A CB -0.181 18.841 19.000 0.038 0.000 1.025 19 A HN 0.368 nan 8.150 nan 0.000 0.490 20 P HA 0.582 nan 4.420 nan 0.000 0.282 20 P C -1.422 175.933 177.300 0.092 0.000 1.259 20 P CA 0.118 63.209 63.100 -0.016 0.000 0.826 20 P CB 0.932 32.597 31.700 -0.058 0.000 1.064 21 Y N -2.199 118.147 120.300 0.076 0.000 2.750 21 Y HA 0.638 5.188 4.550 0.000 0.000 0.335 21 Y C -1.928 174.028 175.900 0.093 0.000 1.252 21 Y CA -1.443 56.703 58.100 0.076 0.000 1.064 21 Y CB 0.144 38.635 38.460 0.052 0.000 1.321 21 Y HN 0.099 nan 8.280 nan 0.000 0.451 22 V N 2.324 122.497 119.914 0.432 0.000 2.495 22 V HA 0.712 4.832 4.120 -0.000 0.000 0.298 22 V C -0.680 175.636 176.094 0.372 0.000 1.031 22 V CA -0.753 61.733 62.300 0.309 0.000 0.871 22 V CB 1.669 33.587 31.823 0.158 0.000 0.988 22 V HN 0.806 nan 8.190 nan 0.000 0.432 23 R N 3.749 124.481 120.500 0.385 0.000 2.564 23 R HA 0.538 4.878 4.340 -0.000 0.000 0.284 23 R C -1.584 174.883 176.300 0.277 0.000 1.031 23 R CA -0.871 55.389 56.100 0.267 0.000 0.904 23 R CB 1.776 32.179 30.300 0.172 0.000 1.199 23 R HN 0.637 nan 8.270 nan 0.000 0.443 24 L N 4.381 125.736 121.223 0.219 0.000 2.418 24 L HA 0.293 4.633 4.340 -0.000 0.000 0.274 24 L C 0.491 177.373 176.870 0.020 0.000 1.135 24 L CA 0.796 55.639 54.840 0.006 0.000 0.870 24 L CB 1.304 43.401 42.059 0.063 0.000 1.154 24 L HN 0.891 nan 8.230 nan 0.000 0.462 25 A N 3.756 126.449 122.820 -0.212 0.000 2.220 25 A HA 0.661 4.981 4.320 -0.000 0.000 0.211 25 A C 0.838 177.794 177.584 -1.046 0.000 1.176 25 A CA 0.645 52.494 52.037 -0.313 0.000 0.834 25 A CB -0.358 18.653 19.000 0.018 0.000 0.868 25 A HN 0.986 nan 8.150 nan 0.000 0.488 26 G N -2.171 105.988 108.800 -1.067 0.000 2.325 26 G HA2 0.453 4.413 3.960 -0.000 0.000 0.297 26 G HA3 0.453 4.413 3.960 -0.000 0.000 0.297 26 G C -1.807 172.792 174.900 -0.503 0.000 1.448 26 G CA 0.203 44.636 45.100 -1.112 0.000 0.838 26 G HN 0.977 nan 8.290 nan 0.000 0.579 27 V N 0.044 119.792 119.914 -0.277 0.000 2.668 27 V HA 0.831 4.951 4.120 -0.000 0.000 0.304 27 V C -0.789 175.250 176.094 -0.091 0.000 1.071 27 V CA -0.886 61.329 62.300 -0.141 0.000 0.894 27 V CB 1.712 33.509 31.823 -0.043 0.000 1.008 27 V HN 0.969 nan 8.190 nan 0.000 0.425 28 K N 4.051 124.400 120.400 -0.086 0.000 2.274 28 K HA 0.656 4.976 4.320 -0.000 0.000 0.262 28 K C -0.502 176.077 176.600 -0.035 0.000 0.961 28 K CA -0.368 55.884 56.287 -0.059 0.000 0.833 28 K CB 1.674 34.131 32.500 -0.072 0.000 1.102 28 K HN 0.750 nan 8.250 nan 0.000 0.436 29 T N 2.732 117.274 114.554 -0.021 0.000 2.856 29 T HA 0.142 4.492 4.350 -0.000 0.000 0.292 29 T C 0.114 174.807 174.700 -0.012 0.000 0.980 29 T CA -0.513 61.581 62.100 -0.011 0.000 1.091 29 T CB 1.085 69.951 68.868 -0.003 0.000 0.936 29 T HN 0.753 nan 8.240 nan 0.000 0.503 30 T N 1.146 115.694 114.554 -0.009 0.000 2.874 30 T HA 0.321 4.671 4.350 -0.000 0.000 0.281 30 T C -1.752 172.944 174.700 -0.006 0.000 0.994 30 T CA -1.845 60.249 62.100 -0.009 0.000 1.015 30 T CB 0.725 69.589 68.868 -0.007 0.000 1.028 30 T HN 0.151 nan 8.240 nan 0.000 0.523 31 P HA 0.048 nan 4.420 nan 0.000 0.218 31 P C 1.083 178.382 177.300 -0.002 0.000 1.149 31 P CA 0.828 63.925 63.100 -0.004 0.000 0.817 31 P CB 0.069 31.766 31.700 -0.005 0.000 0.785 32 K N -1.900 118.500 120.400 -0.002 0.000 2.459 32 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 32 K C 1.268 177.869 176.600 0.002 0.000 1.030 32 K CA 0.814 57.102 56.287 0.000 0.000 1.026 32 K CB -0.495 32.006 32.500 0.001 0.000 0.809 32 K HN 0.166 nan 8.250 nan 0.000 0.504 33 G N -0.071 108.730 108.800 0.001 0.000 2.192 33 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.193 33 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.193 33 G C -0.260 174.643 174.900 0.005 0.000 0.999 33 G CA -0.168 44.934 45.100 0.003 0.000 0.659 33 G HN 0.241 nan 8.290 nan 0.000 0.503 34 D N 0.478 120.880 120.400 0.004 0.000 2.451 34 D HA 0.556 5.196 4.640 -0.000 0.000 0.259 34 D C 0.637 176.940 176.300 0.004 0.000 1.201 34 D CA 0.194 54.198 54.000 0.006 0.000 1.028 34 D CB 0.557 41.361 40.800 0.007 0.000 1.095 34 D HN 0.408 nan 8.370 nan 0.000 0.539 35 Q N 0.015 119.820 119.800 0.007 0.000 2.375 35 Q HA 0.579 4.919 4.340 -0.000 0.000 0.271 35 Q C -0.749 175.251 176.000 -0.000 0.000 1.074 35 Q CA -0.630 55.175 55.803 0.002 0.000 0.808 35 Q CB 2.552 31.296 28.738 0.009 0.000 1.327 35 Q HN 0.300 nan 8.270 nan 0.000 0.441 36 I N 1.418 121.976 120.570 -0.020 0.000 2.355 36 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 36 I C -0.443 175.632 176.117 -0.069 0.000 0.999 36 I CA -0.377 60.906 61.300 -0.028 0.000 1.163 36 I CB 1.812 39.788 38.000 -0.041 0.000 1.316 36 I HN 0.415 nan 8.210 nan 0.000 0.454 37 S N 6.140 121.803 115.700 -0.061 0.000 2.480 37 S HA 0.427 4.897 4.470 -0.000 0.000 0.286 37 S C -0.319 174.088 174.600 -0.322 0.000 1.180 37 S CA -0.747 57.328 58.200 -0.208 0.000 1.075 37 S CB 0.908 64.036 63.200 -0.121 0.000 0.996 37 S HN 0.419 nan 8.310 nan 0.000 0.487 38 K N 2.488 122.607 120.400 -0.469 0.000 2.206 38 K HA 0.474 4.794 4.320 -0.000 0.000 0.264 38 K C -1.491 174.820 176.600 -0.482 0.000 0.967 38 K CA -0.472 55.606 56.287 -0.348 0.000 0.844 38 K CB 1.258 33.568 32.500 -0.316 0.000 1.099 38 K HN 0.513 nan 8.250 nan 0.000 0.441 39 Y N 0.456 120.802 120.300 0.077 0.000 2.409 39 Y HA 0.137 4.687 4.550 -0.000 0.000 0.343 39 Y C -0.237 175.771 175.900 0.180 0.000 0.973 39 Y CA -1.132 57.027 58.100 0.100 0.000 1.064 39 Y CB 1.631 40.105 38.460 0.023 0.000 1.207 39 Y HN 0.540 nan 8.280 nan 0.000 0.452 40 D N 3.736 124.298 120.400 0.270 0.000 2.396 40 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 40 D C -1.092 175.204 176.300 -0.006 0.000 1.121 40 D CA -0.119 53.909 54.000 0.047 0.000 0.853 40 D CB 0.468 41.356 40.800 0.146 0.000 1.043 40 D HN 0.531 nan 8.370 nan 0.000 0.500 41 L N 4.189 125.307 121.223 -0.175 0.000 2.314 41 L HA 0.366 4.706 4.340 -0.000 0.000 0.275 41 L C 0.446 177.225 176.870 -0.151 0.000 1.068 41 L CA -0.829 53.807 54.840 -0.340 0.000 0.894 41 L CB 0.387 42.032 42.059 -0.690 0.000 1.275 41 L HN 0.094 nan 8.230 nan 0.000 0.432 42 R N 1.558 121.867 120.500 -0.319 0.000 2.202 42 R HA 0.301 4.641 4.340 -0.000 0.000 0.334 42 R C 0.177 176.415 176.300 -0.104 0.000 1.036 42 R CA 0.103 55.981 56.100 -0.370 0.000 0.878 42 R CB 0.351 29.933 30.300 -1.196 0.000 1.067 42 R HN 0.349 nan 8.270 nan 0.000 0.457 43 F N 2.604 122.476 119.950 -0.129 0.000 2.220 43 F HA 0.173 4.701 4.527 0.000 0.000 0.290 43 F C 0.524 176.297 175.800 -0.046 0.000 1.080 43 F CA 0.210 58.190 58.000 -0.034 0.000 1.318 43 F CB 0.310 39.302 39.000 -0.014 0.000 1.063 43 F HN 0.174 nan 8.300 nan 0.000 0.498 44 L N 0.346 121.660 121.223 0.151 0.000 2.334 44 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 44 L C -0.396 176.506 176.870 0.054 0.000 1.013 44 L CA -1.287 53.608 54.840 0.091 0.000 0.816 44 L CB 1.332 43.434 42.059 0.071 0.000 1.278 44 L HN -0.108 nan 8.230 nan 0.000 0.431 45 Q N 3.166 123.008 119.800 0.070 0.000 2.274 45 Q HA 0.150 4.490 4.340 -0.000 0.000 0.280 45 Q C -2.360 173.691 176.000 0.085 0.000 1.047 45 Q CA -1.004 54.850 55.803 0.085 0.000 0.907 45 Q CB 0.726 29.513 28.738 0.082 0.000 1.171 45 Q HN 0.141 nan 8.270 nan 0.000 0.381 46 P HA -0.097 nan 4.420 nan 0.000 0.262 46 P C -0.721 176.628 177.300 0.082 0.000 1.182 46 P CA 0.617 63.791 63.100 0.124 0.000 0.761 46 P CB 0.382 32.222 31.700 0.233 0.000 0.795 47 N N 1.304 120.033 118.700 0.048 0.000 2.800 47 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 47 N C 0.017 175.546 175.510 0.032 0.000 1.078 47 N CA 0.770 53.838 53.050 0.029 0.000 0.804 47 N CB -0.873 37.630 38.487 0.027 0.000 1.135 47 N HN 0.592 nan 8.380 nan 0.000 0.565 48 Q N -0.159 119.664 119.800 0.038 0.000 2.179 48 Q HA 0.452 4.792 4.340 -0.000 0.000 0.213 48 Q C 1.141 177.162 176.000 0.036 0.000 0.833 48 Q CA 0.634 56.459 55.803 0.038 0.000 0.990 48 Q CB 1.383 30.149 28.738 0.046 0.000 1.132 48 Q HN 0.511 nan 8.270 nan 0.000 0.493 49 G N 0.117 108.934 108.800 0.029 0.000 2.333 49 G HA2 0.414 4.374 3.960 -0.000 0.000 0.330 49 G HA3 0.414 4.374 3.960 -0.000 0.000 0.330 49 G C -1.850 173.060 174.900 0.017 0.000 1.465 49 G CA -0.360 44.758 45.100 0.029 0.000 0.996 49 G HN 0.254 nan 8.290 nan 0.000 0.655 50 A N -0.214 122.610 122.820 0.007 0.000 2.515 50 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 50 A C -0.218 177.337 177.584 -0.050 0.000 1.094 50 A CA -0.745 51.274 52.037 -0.031 0.000 0.718 50 A CB 1.155 20.133 19.000 -0.037 0.000 1.307 50 A HN 1.182 nan 8.150 nan 0.000 0.408 51 I N 1.289 121.767 120.570 -0.152 0.000 2.575 51 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 51 I C 0.467 176.517 176.117 -0.111 0.000 1.085 51 I CA -0.025 61.132 61.300 -0.239 0.000 1.403 51 I CB 0.808 38.501 38.000 -0.512 0.000 1.409 51 I HN 0.827 nan 8.210 nan 0.000 0.557 52 D N 7.029 127.413 120.400 -0.027 0.000 2.400 52 D HA 0.037 4.677 4.640 -0.000 0.000 0.238 52 D C -1.699 174.572 176.300 -0.049 0.000 1.157 52 D CA -0.944 53.046 54.000 -0.017 0.000 0.889 52 D CB 1.023 41.837 40.800 0.025 0.000 1.199 52 D HN 0.207 nan 8.370 nan 0.000 0.436 53 P HA -0.096 nan 4.420 nan 0.000 0.217 53 P C 0.715 177.983 177.300 -0.052 0.000 1.150 53 P CA 1.555 64.616 63.100 -0.064 0.000 0.832 53 P CB -0.003 31.655 31.700 -0.069 0.000 0.787 54 A N 0.085 122.880 122.820 -0.042 0.000 1.902 54 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 54 A C 2.328 179.892 177.584 -0.033 0.000 1.181 54 A CA 2.108 54.115 52.037 -0.049 0.000 0.623 54 A CB -1.580 17.399 19.000 -0.034 0.000 0.818 54 A HN 0.191 nan 8.150 nan 0.000 0.443 55 A N -0.466 122.351 122.820 -0.005 0.000 1.898 55 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 55 A C 2.171 179.738 177.584 -0.027 0.000 1.181 55 A CA 1.462 53.512 52.037 0.021 0.000 0.620 55 A CB -0.521 18.531 19.000 0.087 0.000 0.819 55 A HN 0.535 nan 8.150 nan 0.000 0.442 56 I N -1.474 119.048 120.570 -0.080 0.000 2.439 56 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 56 I C 2.372 178.497 176.117 0.014 0.000 1.139 56 I CA 1.436 62.669 61.300 -0.110 0.000 1.438 56 I CB -0.250 37.649 38.000 -0.168 0.000 1.085 56 I HN 0.626 nan 8.210 nan 0.000 0.427 57 H N -0.218 118.786 119.070 -0.109 0.000 2.321 57 H HA -0.182 4.374 4.556 0.000 0.000 0.300 57 H C 2.055 177.384 175.328 0.003 0.000 1.087 57 H CA 1.842 57.828 56.048 -0.103 0.000 1.319 57 H CB 0.234 29.799 29.762 -0.328 0.000 1.379 57 H HN 0.241 nan 8.280 nan 0.000 0.501 58 T N 1.238 115.795 114.554 0.005 0.000 2.788 58 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 58 T C 2.237 176.991 174.700 0.091 0.000 1.044 58 T CA 1.089 63.235 62.100 0.077 0.000 1.139 58 T CB -0.215 68.714 68.868 0.101 0.000 0.867 58 T HN 0.239 nan 8.240 nan 0.000 0.454 59 L N 0.761 122.033 121.223 0.082 0.000 2.042 59 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 59 L C 2.815 179.773 176.870 0.146 0.000 1.076 59 L CA 1.522 56.425 54.840 0.105 0.000 0.749 59 L CB -0.512 41.560 42.059 0.021 0.000 0.893 59 L HN 0.363 nan 8.230 nan 0.000 0.432 60 E N -0.360 119.934 120.200 0.157 0.000 2.058 60 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 60 E C 2.124 178.849 176.600 0.207 0.000 0.997 60 E CA 1.533 58.045 56.400 0.186 0.000 0.801 60 E CB -0.106 29.736 29.700 0.237 0.000 0.746 60 E HN 0.596 nan 8.360 nan 0.000 0.450 61 H N -0.021 119.093 119.070 0.072 0.000 2.353 61 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 61 H C 2.426 177.712 175.328 -0.071 0.000 1.090 61 H CA 1.287 57.337 56.048 0.005 0.000 1.327 61 H CB 0.119 29.861 29.762 -0.033 0.000 1.383 61 H HN 0.237 nan 8.280 nan 0.000 0.508 62 L N 0.356 121.615 121.223 0.059 0.000 2.044 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 62 L C 2.467 179.342 176.870 0.007 0.000 1.075 62 L CA 0.688 55.483 54.840 -0.074 0.000 0.747 62 L CB -0.249 41.807 42.059 -0.004 0.000 0.903 62 L HN 0.197 nan 8.230 nan 0.000 0.435 63 L N -0.513 120.801 121.223 0.151 0.000 2.291 63 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 63 L C 2.833 179.781 176.870 0.130 0.000 1.120 63 L CA 0.639 55.610 54.840 0.218 0.000 0.799 63 L CB -0.681 41.543 42.059 0.275 0.000 0.925 63 L HN 0.222 nan 8.230 nan 0.000 0.446 64 A N 0.585 123.439 122.820 0.056 0.000 1.892 64 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 64 A C 2.380 179.959 177.584 -0.009 0.000 1.188 64 A CA 2.102 54.150 52.037 0.017 0.000 0.631 64 A CB -1.152 17.830 19.000 -0.030 0.000 0.822 64 A HN 0.434 nan 8.150 nan 0.000 0.447 65 G N -2.446 106.302 108.800 -0.086 0.000 2.411 65 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.213 65 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.213 65 G C 1.501 176.380 174.900 -0.034 0.000 1.166 65 G CA 0.794 45.820 45.100 -0.123 0.000 0.802 65 G HN 0.607 nan 8.290 nan 0.000 0.533 66 Y N -0.016 120.331 120.300 0.078 0.000 2.352 66 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 66 Y C 3.028 179.026 175.900 0.163 0.000 1.136 66 Y CA 0.265 58.436 58.100 0.117 0.000 1.227 66 Y CB 0.051 38.610 38.460 0.165 0.000 0.991 66 Y HN 0.062 nan 8.280 nan 0.000 0.545 67 M N -0.174 119.601 119.600 0.291 0.000 2.200 67 M HA -0.154 4.326 4.480 -0.000 0.000 0.265 67 M C 1.950 178.343 176.300 0.154 0.000 1.066 67 M CA 1.574 57.018 55.300 0.239 0.000 1.127 67 M CB -0.880 31.828 32.600 0.180 0.000 1.379 67 M HN 0.225 nan 8.290 nan 0.000 0.420 68 R N 0.166 120.723 120.500 0.095 0.000 2.189 68 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 68 R C 1.428 177.728 176.300 0.001 0.000 1.092 68 R CA 0.926 57.052 56.100 0.043 0.000 0.989 68 R CB -0.222 30.090 30.300 0.020 0.000 0.876 68 R HN 0.371 nan 8.270 nan 0.000 0.457 69 D N -0.616 119.759 120.400 -0.042 0.000 2.269 69 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 69 D C 1.175 177.248 176.300 -0.378 0.000 0.963 69 D CA 1.158 55.025 54.000 -0.221 0.000 0.864 69 D CB 0.098 40.711 40.800 -0.313 0.000 0.936 69 D HN 0.373 nan 8.370 nan 0.000 0.505 70 H N -1.139 117.978 119.070 0.079 0.000 2.755 70 H HA 0.322 4.878 4.556 -0.000 0.000 0.273 70 H C -0.112 175.240 175.328 0.040 0.000 1.055 70 H CA -0.196 55.885 56.048 0.055 0.000 1.191 70 H CB 1.440 31.237 29.762 0.057 0.000 1.536 70 H HN 0.025 nan 8.280 nan 0.000 0.529 71 L N 1.184 122.474 121.223 0.111 0.000 2.526 71 L HA 0.243 4.583 4.340 -0.000 0.000 0.263 71 L C -0.797 176.102 176.870 0.049 0.000 0.943 71 L CA -0.467 54.418 54.840 0.074 0.000 0.859 71 L CB 2.149 44.248 42.059 0.067 0.000 1.313 71 L HN -0.207 nan 8.230 nan 0.000 0.406 72 E N 1.841 122.065 120.200 0.040 0.000 2.283 72 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 72 E C 0.761 177.383 176.600 0.038 0.000 1.045 72 E CA -0.013 56.407 56.400 0.033 0.000 0.884 72 E CB 1.363 31.080 29.700 0.029 0.000 1.106 72 E HN 1.443 nan 8.360 nan 0.000 0.408 73 G N -0.395 108.426 108.800 0.034 0.000 2.148 73 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 73 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 73 G C 0.337 175.263 174.900 0.045 0.000 0.981 73 G CA 0.139 45.262 45.100 0.038 0.000 0.670 73 G HN 0.633 nan 8.290 nan 0.000 0.528 74 V N 0.611 120.551 119.914 0.043 0.000 2.585 74 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 74 V C 1.871 177.988 176.094 0.038 0.000 1.035 74 V CA 0.409 62.738 62.300 0.049 0.000 1.084 74 V CB 1.416 33.267 31.823 0.048 0.000 0.953 74 V HN 0.156 nan 8.190 nan 0.000 0.483 75 V N 3.179 123.118 119.914 0.041 0.000 2.283 75 V HA 0.109 4.229 4.120 -0.000 0.000 0.239 75 V C 0.535 176.644 176.094 0.024 0.000 1.035 75 V CA 1.378 63.693 62.300 0.026 0.000 1.018 75 V CB -0.130 31.705 31.823 0.019 0.000 0.658 75 V HN 0.996 nan 8.190 nan 0.000 0.459 76 D N -2.184 118.237 120.400 0.034 0.000 2.683 76 D HA 0.336 4.976 4.640 -0.000 0.000 0.246 76 D C -1.623 174.710 176.300 0.056 0.000 1.238 76 D CA -0.219 53.802 54.000 0.035 0.000 0.759 76 D CB 3.000 43.814 40.800 0.023 0.000 1.349 76 D HN -0.069 nan 8.370 nan 0.000 0.426 77 V N 1.416 121.366 119.914 0.061 0.000 2.370 77 V HA 0.559 4.679 4.120 -0.000 0.000 0.283 77 V C -0.038 176.103 176.094 0.080 0.000 1.023 77 V CA -0.251 62.098 62.300 0.081 0.000 0.857 77 V CB 1.440 33.319 31.823 0.093 0.000 0.985 77 V HN 0.454 nan 8.190 nan 0.000 0.443 78 S N 6.237 121.993 115.700 0.094 0.000 2.568 78 S HA 0.662 5.132 4.470 -0.000 0.000 0.293 78 S C -2.816 171.829 174.600 0.075 0.000 1.089 78 S CA -1.233 57.016 58.200 0.082 0.000 0.945 78 S CB 2.469 65.718 63.200 0.081 0.000 1.077 78 S HN 0.597 nan 8.310 nan 0.000 0.485 79 P HA 0.199 nan 4.420 nan 0.000 0.275 79 P C -0.903 176.408 177.300 0.017 0.000 1.227 79 P CA -0.201 62.896 63.100 -0.005 0.000 0.781 79 P CB 0.320 32.004 31.700 -0.026 0.000 0.906 80 M N 1.556 121.139 119.600 -0.028 0.000 2.255 80 M HA 0.322 4.802 4.480 -0.000 0.000 0.336 80 M C 1.478 177.771 176.300 -0.011 0.000 1.135 80 M CA -0.079 55.224 55.300 0.005 0.000 1.145 80 M CB 0.562 33.102 32.600 -0.099 0.000 1.473 80 M HN 0.391 nan 8.290 nan 0.000 0.462 84 T N -3.172 111.313 114.554 -0.116 0.000 3.044 84 T HA 0.422 4.772 4.350 -0.000 0.000 0.260 84 T C 0.759 175.405 174.700 -0.090 0.000 1.019 84 T CA 0.367 62.413 62.100 -0.091 0.000 0.921 84 T CB 1.375 70.228 68.868 -0.025 0.000 1.053 84 T HN 0.283 nan 8.240 nan 0.000 0.533 85 G N 0.943 109.654 108.800 -0.148 0.000 2.489 85 G HA2 0.545 4.505 3.960 -0.000 0.000 0.305 85 G HA3 0.545 4.505 3.960 -0.000 0.000 0.305 85 G C -1.889 172.925 174.900 -0.144 0.000 1.311 85 G CA -1.013 44.043 45.100 -0.073 0.000 0.813 85 G HN 0.167 nan 8.290 nan 0.000 0.480 86 M N -0.398 119.164 119.600 -0.064 0.000 2.591 86 M HA 0.539 5.019 4.480 -0.000 0.000 0.306 86 M C -1.699 174.543 176.300 -0.096 0.000 1.190 86 M CA -0.866 54.403 55.300 -0.052 0.000 0.889 86 M CB 1.884 34.517 32.600 0.055 0.000 1.728 86 M HN 0.501 nan 8.290 nan 0.000 0.458 87 Y N 1.562 121.867 120.300 0.007 0.000 2.387 87 Y HA 0.711 5.261 4.550 -0.000 0.000 0.336 87 Y C -0.229 175.682 175.900 0.017 0.000 1.067 87 Y CA -0.879 57.227 58.100 0.010 0.000 1.114 87 Y CB 1.958 40.420 38.460 0.003 0.000 1.208 87 Y HN 0.673 nan 8.280 nan 0.000 0.458 88 M N 3.264 123.027 119.600 0.271 0.000 2.271 88 M HA 0.781 5.261 4.480 -0.000 0.000 0.285 88 M C -1.770 174.642 176.300 0.187 0.000 1.059 88 M CA -0.595 54.810 55.300 0.174 0.000 0.940 88 M CB 1.447 34.121 32.600 0.123 0.000 1.636 88 M HN 0.711 nan 8.290 nan 0.000 0.460 89 A N 4.169 127.053 122.820 0.106 0.000 2.312 89 A HA 0.831 5.151 4.320 -0.000 0.000 0.326 89 A C -1.269 176.379 177.584 0.108 0.000 1.172 89 A CA -0.577 51.503 52.037 0.072 0.000 0.821 89 A CB 1.268 20.265 19.000 -0.006 0.000 1.166 89 A HN 0.650 nan 8.150 nan 0.000 0.493 90 V N 3.051 123.047 119.914 0.137 0.000 2.709 90 V HA 0.331 4.451 4.120 -0.000 0.000 0.308 90 V C -0.372 175.777 176.094 0.092 0.000 1.062 90 V CA -0.319 62.064 62.300 0.139 0.000 0.901 90 V CB 1.878 33.844 31.823 0.239 0.000 1.003 90 V HN 0.778 nan 8.190 nan 0.000 0.425 91 I N 4.325 124.934 120.570 0.064 0.000 2.363 91 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 91 I C 0.853 177.003 176.117 0.055 0.000 1.075 91 I CA 0.754 62.081 61.300 0.045 0.000 1.333 91 I CB 0.584 38.602 38.000 0.030 0.000 1.415 91 I HN 0.895 nan 8.210 nan 0.000 0.502 92 G N 3.493 112.326 108.800 0.055 0.000 2.352 92 G HA2 0.137 4.097 3.960 -0.000 0.000 0.302 92 G HA3 0.137 4.097 3.960 -0.000 0.000 0.302 92 G C -0.838 174.103 174.900 0.067 0.000 1.370 92 G CA -0.671 44.465 45.100 0.060 0.000 0.918 92 G HN 0.573 nan 8.290 nan 0.000 0.610 93 E N -0.468 119.771 120.200 0.064 0.000 2.409 93 E HA 0.541 4.891 4.350 -0.000 0.000 0.257 93 E C -2.438 174.225 176.600 0.105 0.000 1.150 93 E CA -0.798 55.641 56.400 0.065 0.000 0.942 93 E CB 0.228 29.961 29.700 0.056 0.000 0.979 93 E HN 0.502 nan 8.360 nan 0.000 0.447 94 P HA 0.262 nan 4.420 nan 0.000 0.268 94 P C -0.790 176.621 177.300 0.185 0.000 1.204 94 P CA 0.423 63.617 63.100 0.157 0.000 0.768 94 P CB 0.314 32.073 31.700 0.098 0.000 0.842 95 D N 1.808 122.375 120.400 0.278 0.000 2.823 95 D HA 0.045 4.685 4.640 -0.000 0.000 0.255 95 D C 0.565 176.951 176.300 0.144 0.000 1.257 95 D CA -0.181 53.915 54.000 0.160 0.000 0.803 95 D CB 0.098 40.958 40.800 0.100 0.000 1.384 95 D HN 0.159 nan 8.370 nan 0.000 0.541 96 E N 0.314 120.632 120.200 0.197 0.000 2.085 96 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 96 E C 1.386 178.020 176.600 0.056 0.000 0.994 96 E CA 1.042 57.540 56.400 0.163 0.000 0.801 96 E CB 0.295 30.111 29.700 0.193 0.000 0.743 96 E HN 0.327 nan 8.360 nan 0.000 0.453 97 Q N 0.530 120.363 119.800 0.055 0.000 2.030 97 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 97 Q C 2.128 178.134 176.000 0.011 0.000 0.986 97 Q CA 2.143 57.966 55.803 0.032 0.000 0.843 97 Q CB -0.719 28.038 28.738 0.031 0.000 0.904 97 Q HN 0.278 nan 8.270 nan 0.000 0.420 98 G N -0.639 108.163 108.800 0.005 0.000 2.422 98 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 98 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 98 G C 1.455 176.330 174.900 -0.041 0.000 1.146 98 G CA 0.927 46.022 45.100 -0.007 0.000 0.769 98 G HN 0.307 nan 8.290 nan 0.000 0.547 99 V N 0.904 120.747 119.914 -0.117 0.000 2.343 99 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 99 V C 2.682 178.728 176.094 -0.080 0.000 1.051 99 V CA 2.132 64.298 62.300 -0.223 0.000 1.036 99 V CB -0.374 31.053 31.823 -0.660 0.000 0.654 99 V HN 0.484 nan 8.190 nan 0.000 0.451 100 M N -0.420 119.165 119.600 -0.025 0.000 2.080 100 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 100 M C 2.307 178.638 176.300 0.052 0.000 1.068 100 M CA 1.885 57.225 55.300 0.067 0.000 1.109 100 M CB -0.196 32.441 32.600 0.062 0.000 1.342 100 M HN 0.134 nan 8.290 nan 0.000 0.405 101 K N 0.546 120.951 120.400 0.008 0.000 2.057 101 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 101 K C 2.031 178.607 176.600 -0.040 0.000 1.049 101 K CA 1.620 57.893 56.287 -0.022 0.000 0.931 101 K CB -1.040 31.448 32.500 -0.021 0.000 0.714 101 K HN 0.500 nan 8.250 nan 0.000 0.440 102 A N 0.873 123.695 122.820 0.003 0.000 1.902 102 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 102 A C 2.090 179.717 177.584 0.071 0.000 1.181 102 A CA 1.148 53.205 52.037 0.033 0.000 0.623 102 A CB -0.655 18.398 19.000 0.090 0.000 0.818 102 A HN 0.259 nan 8.150 nan 0.000 0.443 103 F N 1.001 120.903 119.950 -0.080 0.000 2.134 103 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 103 F C 2.134 177.865 175.800 -0.115 0.000 1.097 103 F CA 1.786 59.741 58.000 -0.076 0.000 1.264 103 F CB -0.551 38.395 39.000 -0.089 0.000 1.001 103 F HN 0.497 nan 8.300 nan 0.000 0.479 104 E N 0.034 120.138 120.200 -0.160 0.000 2.051 104 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 104 E C 2.273 178.701 176.600 -0.287 0.000 0.991 104 E CA 1.214 57.442 56.400 -0.287 0.000 0.799 104 E CB -0.343 29.250 29.700 -0.177 0.000 0.748 104 E HN 0.388 nan 8.360 nan 0.000 0.449 105 A N 1.149 123.781 122.820 -0.314 0.000 1.898 105 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 105 A C 2.409 179.749 177.584 -0.408 0.000 1.181 105 A CA 1.732 53.471 52.037 -0.497 0.000 0.620 105 A CB -0.782 17.615 19.000 -1.005 0.000 0.819 105 A HN 0.429 nan 8.150 nan 0.000 0.442 106 A N -0.423 122.277 122.820 -0.200 0.000 1.972 106 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 106 A C 2.135 179.675 177.584 -0.072 0.000 1.169 106 A CA 1.379 53.448 52.037 0.052 0.000 0.635 106 A CB -0.517 18.660 19.000 0.295 0.000 0.810 106 A HN 0.474 nan 8.150 nan 0.000 0.446 107 L N -0.890 120.213 121.223 -0.199 0.000 2.093 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 107 L C 2.547 179.307 176.870 -0.184 0.000 1.085 107 L CA 1.503 56.201 54.840 -0.236 0.000 0.755 107 L CB -0.376 41.393 42.059 -0.484 0.000 0.904 107 L HN 0.347 nan 8.230 nan 0.000 0.435 108 K N -0.085 120.189 120.400 -0.209 0.000 2.057 108 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 108 K C 1.724 178.216 176.600 -0.179 0.000 1.049 108 K CA 1.579 57.765 56.287 -0.168 0.000 0.931 108 K CB -0.201 32.201 32.500 -0.164 0.000 0.714 108 K HN 0.254 nan 8.250 nan 0.000 0.440 109 D N 0.225 120.456 120.400 -0.282 0.000 2.104 109 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 109 D C 1.925 177.986 176.300 -0.400 0.000 0.994 109 D CA 1.456 55.141 54.000 -0.524 0.000 0.830 109 D CB -0.513 39.606 40.800 -1.134 0.000 0.959 109 D HN 0.157 nan 8.370 nan 0.000 0.452 110 T N 0.867 115.292 114.554 -0.214 0.000 2.708 110 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 110 T C 2.037 176.798 174.700 0.101 0.000 1.037 110 T CA 1.720 63.879 62.100 0.098 0.000 1.146 110 T CB -0.393 68.572 68.868 0.162 0.000 0.865 110 T HN 0.218 nan 8.240 nan 0.000 0.435 111 A N 1.102 123.936 122.820 0.025 0.000 1.978 111 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 111 A C 2.355 179.962 177.584 0.038 0.000 1.170 111 A CA 1.689 53.744 52.037 0.029 0.000 0.636 111 A CB -0.956 18.034 19.000 -0.016 0.000 0.810 111 A HN 0.533 nan 8.150 nan 0.000 0.448 112 G N -2.214 106.597 108.800 0.019 0.000 3.141 112 G HA2 0.199 4.159 3.960 -0.000 0.000 0.218 112 G HA3 0.199 4.159 3.960 -0.000 0.000 0.218 112 G C 0.263 175.202 174.900 0.065 0.000 1.170 112 G CA 0.057 45.168 45.100 0.019 0.000 0.769 112 G HN 0.680 nan 8.290 nan 0.000 0.546 113 H N 1.535 120.636 119.070 0.051 0.000 3.089 113 H HA 0.243 4.799 4.556 0.000 0.000 0.262 113 H C 0.148 175.521 175.328 0.075 0.000 1.160 113 H CA -0.150 55.966 56.048 0.113 0.000 1.482 113 H CB 0.632 30.523 29.762 0.215 0.000 1.511 113 H HN 0.212 nan 8.280 nan 0.000 0.483 114 D N 4.012 124.339 120.400 -0.122 0.000 2.772 114 D HA 0.076 4.716 4.640 -0.000 0.000 0.272 114 D C -0.331 175.909 176.300 -0.100 0.000 1.314 114 D CA -0.435 53.536 54.000 -0.048 0.000 0.835 114 D CB 0.392 41.180 40.800 -0.021 0.000 1.080 114 D HN 0.362 nan 8.370 nan 0.000 0.482 115 Q N 0.293 119.957 119.800 -0.225 0.000 2.495 115 Q HA 0.480 4.820 4.340 -0.000 0.000 0.283 115 Q C -2.592 173.428 176.000 0.035 0.000 1.097 115 Q CA -1.847 53.873 55.803 -0.138 0.000 0.836 115 Q CB 1.133 29.743 28.738 -0.213 0.000 1.426 115 Q HN 0.015 nan 8.270 nan 0.000 0.459 116 P HA 0.024 nan 4.420 nan 0.000 0.267 116 P C -0.368 177.042 177.300 0.184 0.000 1.201 116 P CA 0.317 63.468 63.100 0.084 0.000 0.775 116 P CB 0.318 32.037 31.700 0.031 0.000 0.854 117 I N 4.431 125.029 120.570 0.046 0.000 2.533 117 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 117 I C -1.596 174.491 176.117 -0.050 0.000 1.109 117 I CA -1.738 59.523 61.300 -0.065 0.000 1.412 117 I CB 0.103 37.931 38.000 -0.287 0.000 1.396 117 I HN 0.238 nan 8.210 nan 0.000 0.543 118 P HA 0.067 nan 4.420 nan 0.000 0.268 118 P C 0.539 177.884 177.300 0.073 0.000 1.204 118 P CA 0.190 63.298 63.100 0.013 0.000 0.768 118 P CB 0.814 32.500 31.700 -0.022 0.000 0.842 119 G N 1.572 110.398 108.800 0.045 0.000 2.198 119 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.257 119 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.257 119 G C -0.180 174.805 174.900 0.142 0.000 1.042 119 G CA -0.231 44.913 45.100 0.073 0.000 0.791 119 G HN 0.513 nan 8.290 nan 0.000 0.502 120 V N 1.590 121.512 119.914 0.013 0.000 2.277 120 V HA 0.756 4.876 4.120 -0.000 0.000 0.269 120 V C 0.466 176.548 176.094 -0.021 0.000 1.036 120 V CA 0.346 62.616 62.300 -0.049 0.000 0.821 120 V CB 0.737 32.380 31.823 -0.300 0.000 1.052 120 V HN 1.365 nan 8.190 nan 0.000 0.462 121 S N 2.134 117.828 115.700 -0.009 0.000 2.615 121 S HA 0.314 4.784 4.470 -0.000 0.000 0.268 121 S C 0.536 174.948 174.600 -0.314 0.000 1.146 121 S CA -0.214 57.841 58.200 -0.243 0.000 0.818 121 S CB 1.507 64.609 63.200 -0.163 0.000 1.111 121 S HN 0.681 nan 8.310 nan 0.000 0.465 122 E N 0.286 120.109 120.200 -0.629 0.000 2.338 122 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 122 E C 1.135 177.696 176.600 -0.066 0.000 1.007 122 E CA 0.597 56.820 56.400 -0.295 0.000 0.849 122 E CB -0.317 29.225 29.700 -0.263 0.000 0.774 122 E HN 0.468 nan 8.360 nan 0.000 0.506 123 L N 0.760 121.932 121.223 -0.084 0.000 2.209 123 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 123 L C 1.611 178.484 176.870 0.005 0.000 1.094 123 L CA 1.460 56.282 54.840 -0.031 0.000 0.790 123 L CB -0.682 41.351 42.059 -0.043 0.000 0.932 123 L HN 0.225 nan 8.230 nan 0.000 0.447 124 E N -1.980 118.232 120.200 0.019 0.000 2.511 124 E HA 0.063 4.413 4.350 -0.000 0.000 0.209 124 E C 0.156 176.824 176.600 0.113 0.000 0.986 124 E CA -0.131 56.296 56.400 0.046 0.000 0.974 124 E CB 0.816 30.535 29.700 0.031 0.000 1.030 124 E HN 0.264 nan 8.360 nan 0.000 0.490 125 C N -0.870 118.539 119.300 0.183 0.000 2.686 125 C HA 0.597 5.057 4.460 -0.000 0.000 0.318 125 C C 1.569 176.735 174.990 0.294 0.000 1.160 125 C CA -0.475 58.734 59.018 0.318 0.000 1.396 125 C CB 0.914 28.949 27.740 0.493 0.000 1.924 125 C HN 0.444 nan 8.230 nan 0.000 0.471 126 G N 2.762 111.709 108.800 0.245 0.000 2.848 126 G HA2 0.071 4.031 3.960 -0.000 0.000 0.208 126 G HA3 0.071 4.031 3.960 -0.000 0.000 0.208 126 G C 0.458 175.447 174.900 0.149 0.000 1.152 126 G CA 0.564 45.761 45.100 0.161 0.000 0.789 126 G HN 0.805 nan 8.290 nan 0.000 0.531 127 N N -0.807 118.028 118.700 0.226 0.000 2.679 127 N HA 0.049 4.789 4.740 -0.000 0.000 0.240 127 N C 0.677 176.323 175.510 0.227 0.000 1.537 127 N CA -0.829 52.294 53.050 0.122 0.000 0.793 127 N CB -0.237 38.240 38.487 -0.017 0.000 1.391 127 N HN 0.268 nan 8.380 nan 0.000 0.524 128 Y N 0.183 120.610 120.300 0.212 0.000 2.483 128 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 128 Y C 1.360 177.385 175.900 0.208 0.000 1.143 128 Y CA 0.944 59.181 58.100 0.227 0.000 1.289 128 Y CB -0.036 38.501 38.460 0.129 0.000 0.983 128 Y HN 0.070 nan 8.280 nan 0.000 0.556 129 R N 0.137 120.396 120.500 -0.402 0.000 2.299 129 R HA -0.009 4.331 4.340 -0.000 0.000 0.197 129 R C -0.109 176.149 176.300 -0.070 0.000 0.971 129 R CA 0.797 56.745 56.100 -0.255 0.000 1.030 129 R CB -0.051 30.023 30.300 -0.377 0.000 0.932 129 R HN 0.241 nan 8.270 nan 0.000 0.477 130 D N 0.897 121.271 120.400 -0.044 0.000 2.622 130 D HA 0.099 4.739 4.640 -0.000 0.000 0.262 130 D C -0.857 175.314 176.300 -0.215 0.000 1.189 130 D CA -0.039 53.919 54.000 -0.071 0.000 0.985 130 D CB -0.032 40.733 40.800 -0.057 0.000 0.994 130 D HN 0.094 nan 8.370 nan 0.000 0.513 131 H N 0.658 119.700 119.070 -0.047 0.000 2.865 131 H HA 0.399 4.955 4.556 -0.000 0.000 0.372 131 H C -1.136 174.157 175.328 -0.058 0.000 1.173 131 H CA -0.709 55.270 56.048 -0.116 0.000 1.147 131 H CB 2.230 31.865 29.762 -0.212 0.000 1.805 131 H HN 0.178 nan 8.280 nan 0.000 0.553 132 D N 2.706 123.156 120.400 0.082 0.000 2.411 132 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 132 D C 0.441 176.781 176.300 0.065 0.000 1.307 132 D CA -0.445 53.591 54.000 0.060 0.000 0.930 132 D CB 0.909 41.735 40.800 0.044 0.000 1.395 132 D HN 0.266 nan 8.370 nan 0.000 0.536 133 L N 3.805 125.063 121.223 0.059 0.000 2.046 133 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 133 L C 2.085 178.998 176.870 0.072 0.000 1.077 133 L CA 2.559 57.438 54.840 0.064 0.000 0.747 133 L CB -0.523 41.578 42.059 0.070 0.000 0.896 133 L HN 0.405 nan 8.230 nan 0.000 0.432 134 A N -0.450 122.403 122.820 0.056 0.000 1.877 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 134 A C 2.450 180.058 177.584 0.039 0.000 1.186 134 A CA 1.944 54.008 52.037 0.043 0.000 0.620 134 A CB -1.219 17.797 19.000 0.027 0.000 0.822 134 A HN 0.576 nan 8.150 nan 0.000 0.443 135 A N -0.283 122.564 122.820 0.045 0.000 1.930 135 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 135 A C 2.490 180.158 177.584 0.139 0.000 1.175 135 A CA 1.971 54.037 52.037 0.049 0.000 0.627 135 A CB -0.964 18.083 19.000 0.079 0.000 0.815 135 A HN 1.048 nan 8.150 nan 0.000 0.443 136 A N -0.048 122.863 122.820 0.152 0.000 1.902 136 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 136 A C 2.240 179.934 177.584 0.183 0.000 1.181 136 A CA 1.560 53.708 52.037 0.185 0.000 0.623 136 A CB -0.458 18.615 19.000 0.122 0.000 0.818 136 A HN 0.554 nan 8.150 nan 0.000 0.443 137 R N -1.275 119.300 120.500 0.124 0.000 2.081 137 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 137 R C 2.467 178.812 176.300 0.075 0.000 1.131 137 R CA 1.576 57.739 56.100 0.104 0.000 0.960 137 R CB -0.248 30.103 30.300 0.085 0.000 0.856 137 R HN 0.582 nan 8.270 nan 0.000 0.436 138 Q N -0.082 119.737 119.800 0.033 0.000 2.119 138 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 138 Q C 1.772 177.758 176.000 -0.023 0.000 0.972 138 Q CA 1.584 57.368 55.803 -0.031 0.000 0.847 138 Q CB -0.113 28.565 28.738 -0.100 0.000 0.903 138 Q HN 0.443 nan 8.270 nan 0.000 0.433 139 H N -0.759 118.369 119.070 0.096 0.000 2.353 139 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 139 H C 1.715 177.162 175.328 0.199 0.000 1.090 139 H CA 1.445 57.594 56.048 0.169 0.000 1.327 139 H CB -0.222 29.655 29.762 0.192 0.000 1.383 139 H HN 0.423 nan 8.280 nan 0.000 0.508 140 A N 1.482 124.474 122.820 0.286 0.000 1.877 140 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 140 A C 2.529 180.107 177.584 -0.010 0.000 1.186 140 A CA 1.379 53.482 52.037 0.110 0.000 0.620 140 A CB -0.415 18.636 19.000 0.086 0.000 0.822 140 A HN 0.327 nan 8.150 nan 0.000 0.443 141 R N -0.312 120.193 120.500 0.009 0.000 2.091 141 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 141 R C 1.678 177.960 176.300 -0.030 0.000 1.136 141 R CA 1.509 57.593 56.100 -0.026 0.000 0.959 141 R CB -0.536 29.753 30.300 -0.017 0.000 0.856 141 R HN 0.495 nan 8.270 nan 0.000 0.437 142 D N 0.279 120.680 120.400 0.001 0.000 2.104 142 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 142 D C 2.027 178.319 176.300 -0.012 0.000 0.994 142 D CA 1.060 55.065 54.000 0.009 0.000 0.830 142 D CB -0.280 40.548 40.800 0.047 0.000 0.959 142 D HN 0.000 nan 8.370 nan 0.000 0.452 143 V N 1.104 120.993 119.914 -0.042 0.000 2.287 143 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 143 V C 2.665 178.667 176.094 -0.153 0.000 1.053 143 V CA 1.247 63.461 62.300 -0.143 0.000 1.027 143 V CB -0.510 31.091 31.823 -0.371 0.000 0.646 143 V HN 0.188 nan 8.190 nan 0.000 0.447 144 L N -0.287 120.837 121.223 -0.165 0.000 2.083 144 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 144 L C 2.338 179.154 176.870 -0.090 0.000 1.083 144 L CA 1.481 56.234 54.840 -0.145 0.000 0.752 144 L CB -0.774 41.199 42.059 -0.143 0.000 0.899 144 L HN 0.336 nan 8.230 nan 0.000 0.433 145 D N -0.201 120.159 120.400 -0.066 0.000 2.117 145 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 145 D C 2.331 178.611 176.300 -0.033 0.000 0.987 145 D CA 1.169 55.144 54.000 -0.042 0.000 0.829 145 D CB -0.098 40.684 40.800 -0.030 0.000 0.961 145 D HN 0.429 nan 8.370 nan 0.000 0.460 146 Q N -0.216 119.565 119.800 -0.031 0.000 2.123 146 Q HA 0.207 4.547 4.340 -0.000 0.000 0.199 146 Q C 0.755 176.743 176.000 -0.020 0.000 0.966 146 Q CA 0.851 56.644 55.803 -0.016 0.000 0.845 146 Q CB 0.303 29.039 28.738 -0.004 0.000 0.907 146 Q HN 0.246 nan 8.270 nan 0.000 0.439 147 G N 0.349 109.124 108.800 -0.041 0.000 2.907 147 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 147 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 147 G C -0.950 173.935 174.900 -0.025 0.000 1.115 147 G CA -0.884 44.191 45.100 -0.041 0.000 0.760 147 G HN 0.086 nan 8.290 nan 0.000 0.620 148 L N 2.219 123.421 121.223 -0.034 0.000 2.454 148 L HA 0.877 5.217 4.340 -0.000 0.000 0.256 148 L C 0.663 177.563 176.870 0.049 0.000 1.136 148 L CA -0.683 54.167 54.840 0.016 0.000 0.804 148 L CB 1.309 43.369 42.059 0.003 0.000 1.181 148 L HN 0.937 nan 8.230 nan 0.000 0.469 149 K N -0.112 120.348 120.400 0.099 0.000 2.597 149 K HA 0.324 4.644 4.320 -0.000 0.000 0.282 149 K C -1.627 175.043 176.600 0.117 0.000 0.975 149 K CA -0.669 55.669 56.287 0.086 0.000 0.867 149 K CB 1.119 33.657 32.500 0.064 0.000 1.465 149 K HN 0.204 nan 8.250 nan 0.000 0.417 150 V N 2.286 122.246 119.914 0.077 0.000 2.427 150 V HA 0.124 4.244 4.120 -0.000 0.000 0.268 150 V C 0.125 176.226 176.094 0.011 0.000 1.046 150 V CA -0.138 62.206 62.300 0.073 0.000 0.970 150 V CB 0.557 32.417 31.823 0.062 0.000 1.001 150 V HN 0.750 nan 8.190 nan 0.000 0.476 151 Q N 4.571 124.337 119.800 -0.058 0.000 2.294 151 Q HA 0.251 4.591 4.340 -0.000 0.000 0.257 151 Q C -0.014 175.872 176.000 -0.190 0.000 0.955 151 Q CA 0.084 55.736 55.803 -0.251 0.000 0.936 151 Q CB 0.824 29.044 28.738 -0.862 0.000 1.188 151 Q HN 0.749 nan 8.270 nan 0.000 0.420 152 E N 1.953 122.068 120.200 -0.140 0.000 2.398 152 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 152 E C -0.582 175.943 176.600 -0.125 0.000 1.046 152 E CA 0.066 56.405 56.400 -0.100 0.000 0.908 152 E CB 0.755 30.406 29.700 -0.082 0.000 0.963 152 E HN 0.584 nan 8.360 nan 0.000 0.431 153 T N 3.786 118.289 114.554 -0.084 0.000 2.779 153 T HA 0.164 4.514 4.350 -0.000 0.000 0.296 153 T C 0.065 174.711 174.700 -0.090 0.000 0.938 153 T CA -0.379 61.681 62.100 -0.067 0.000 1.119 153 T CB 0.095 68.959 68.868 -0.007 0.000 0.891 153 T HN 0.195 nan 8.240 nan 0.000 0.526 154 I N 5.406 125.928 120.570 -0.079 0.000 2.297 154 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 154 I C 0.433 176.529 176.117 -0.036 0.000 1.033 154 I CA -0.670 60.594 61.300 -0.060 0.000 1.253 154 I CB 0.293 38.261 38.000 -0.052 0.000 1.396 154 I HN 0.478 nan 8.210 nan 0.000 0.476 155 L N 5.965 127.167 121.223 -0.036 0.000 2.436 155 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 155 L C 0.686 177.561 176.870 0.008 0.000 1.168 155 L CA -0.515 54.320 54.840 -0.009 0.000 0.815 155 L CB 0.712 42.755 42.059 -0.026 0.000 1.109 155 L HN 0.363 nan 8.230 nan 0.000 0.462 156 L N 0.000 121.241 121.223 0.031 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.861 54.840 0.035 0.000 0.813 156 L CB 0.000 42.092 42.059 0.055 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502