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 2c92_1_B DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.006 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 15 A N 1.182 124.001 122.820 -0.002 0.000 2.460 15 A HA 0.249 4.566 4.320 -0.004 0.000 0.258 15 A C 1.658 179.243 177.584 0.002 0.000 1.300 15 A CA 0.620 52.657 52.037 -0.000 0.000 0.913 15 A CB -0.373 18.629 19.000 0.004 0.000 1.031 15 A HN 0.662 nan 8.150 nan 0.000 0.512 16 S N -1.012 114.688 115.700 -0.001 0.000 2.465 16 S HA -0.057 4.410 4.470 -0.004 0.000 0.241 16 S C 1.558 176.159 174.600 0.001 0.000 1.000 16 S CA 1.360 59.561 58.200 0.001 0.000 0.964 16 S CB -0.396 62.803 63.200 -0.001 0.000 0.763 16 S HN 0.654 nan 8.310 nan 0.000 0.512 17 G N 0.854 109.653 108.800 -0.002 0.000 3.088 17 G HA2 0.341 4.299 3.960 -0.004 0.000 0.217 17 G HA3 0.341 4.299 3.960 -0.004 0.000 0.217 17 G C 0.290 175.191 174.900 0.001 0.000 1.159 17 G CA 0.300 45.398 45.100 -0.003 0.000 0.760 17 G HN 0.651 nan 8.290 nan 0.000 0.550 18 V N -0.262 119.656 119.914 0.008 0.000 2.649 18 V HA 0.620 4.737 4.120 -0.004 0.000 0.292 18 V C -0.359 175.756 176.094 0.035 0.000 1.055 18 V CA -1.236 61.074 62.300 0.018 0.000 1.023 18 V CB 0.946 32.779 31.823 0.018 0.000 0.992 18 V HN 0.219 nan 8.190 nan 0.000 0.480 19 R N 5.165 125.693 120.500 0.047 0.000 2.196 19 R HA 0.592 4.930 4.340 -0.004 0.000 0.340 19 R C -0.715 175.696 176.300 0.184 0.000 1.043 19 R CA -0.395 55.760 56.100 0.092 0.000 0.883 19 R CB 1.120 31.428 30.300 0.013 0.000 1.078 19 R HN 0.773 nan 8.270 nan 0.000 0.462 20 L N 2.359 123.686 121.223 0.173 0.000 2.307 20 L HA 0.719 5.057 4.340 -0.004 0.000 0.284 20 L C -0.831 176.042 176.870 0.005 0.000 1.023 20 L CA -0.303 54.592 54.840 0.091 0.000 0.810 20 L CB 1.686 43.767 42.059 0.037 0.000 1.231 20 L HN 0.715 nan 8.230 nan 0.000 0.423 21 A N 5.886 128.586 122.820 -0.200 0.000 2.374 21 A HA 0.851 5.169 4.320 -0.004 0.000 0.317 21 A C -1.018 176.455 177.584 -0.185 0.000 1.094 21 A CA -0.528 51.275 52.037 -0.391 0.000 0.765 21 A CB 0.931 19.385 19.000 -0.910 0.000 1.268 21 A HN 0.673 nan 8.150 nan 0.000 0.438 22 I N 1.646 122.134 120.570 -0.137 0.000 2.466 22 I HA 0.463 4.631 4.170 -0.004 0.000 0.289 22 I C -0.748 175.330 176.117 -0.066 0.000 1.026 22 I CA -0.910 60.345 61.300 -0.075 0.000 1.078 22 I CB 2.015 39.990 38.000 -0.042 0.000 1.249 22 I HN 0.388 nan 8.210 nan 0.000 0.429 23 V N 6.323 126.208 119.914 -0.048 0.000 2.409 23 V HA 0.877 4.995 4.120 -0.004 0.000 0.291 23 V C -0.513 175.575 176.094 -0.010 0.000 1.020 23 V CA -0.093 62.189 62.300 -0.030 0.000 0.848 23 V CB 1.425 33.229 31.823 -0.032 0.000 0.990 23 V HN 0.816 nan 8.190 nan 0.000 0.430 24 A N 4.731 127.553 122.820 0.004 0.000 2.343 24 A HA 0.764 5.082 4.320 -0.004 0.000 0.308 24 A C -0.182 177.425 177.584 0.038 0.000 1.092 24 A CA -0.312 51.737 52.037 0.020 0.000 0.751 24 A CB 1.785 20.798 19.000 0.022 0.000 1.203 24 A HN 1.185 nan 8.150 nan 0.000 0.452 25 S N 1.319 117.051 115.700 0.054 0.000 2.545 25 S HA 0.353 4.820 4.470 -0.004 0.000 0.275 25 S C 1.092 175.761 174.600 0.116 0.000 1.299 25 S CA 0.202 58.452 58.200 0.085 0.000 1.048 25 S CB 0.443 63.695 63.200 0.088 0.000 0.938 25 S HN 1.453 nan 8.310 nan 0.000 0.496 26 S N 5.459 121.233 115.700 0.124 0.000 2.572 26 S HA 0.072 4.540 4.470 -0.004 0.000 0.228 26 S C 1.291 175.963 174.600 0.120 0.000 0.963 26 S CA -0.661 57.602 58.200 0.104 0.000 0.939 26 S CB -0.338 62.895 63.200 0.055 0.000 0.804 26 S HN 0.886 nan 8.310 nan 0.000 0.480 27 W N 3.367 124.642 121.300 -0.042 0.000 2.302 27 W HA -0.172 4.486 4.660 -0.003 0.000 0.320 27 W C -0.050 176.320 176.519 -0.248 0.000 1.241 27 W CA 1.359 58.615 57.345 -0.148 0.000 1.264 27 W CB -0.357 28.997 29.460 -0.175 0.000 1.154 27 W HN 0.427 nan 8.180 nan 0.000 0.483 28 H N -0.445 118.773 119.070 0.247 0.000 2.746 28 H HA 0.178 4.732 4.556 -0.004 0.000 0.269 28 H C 1.432 176.800 175.328 0.068 0.000 1.248 28 H CA 0.419 56.536 56.048 0.115 0.000 1.258 28 H CB 0.370 30.235 29.762 0.172 0.000 1.441 28 H HN 0.110 nan 8.280 nan 0.000 0.508 29 G N 2.758 111.610 108.800 0.087 0.000 2.446 29 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.217 29 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.217 29 G C 1.709 176.646 174.900 0.062 0.000 1.168 29 G CA 0.594 45.727 45.100 0.055 0.000 0.771 29 G HN 0.423 nan 8.290 nan 0.000 0.551 30 K N 0.083 120.521 120.400 0.063 0.000 2.002 30 K HA -0.027 4.291 4.320 -0.004 0.000 0.209 30 K C 2.531 179.163 176.600 0.054 0.000 1.048 30 K CA 1.293 57.609 56.287 0.048 0.000 0.930 30 K CB -0.289 32.236 32.500 0.041 0.000 0.714 30 K HN 0.367 nan 8.250 nan 0.000 0.438 31 I N 0.916 121.530 120.570 0.075 0.000 2.315 31 I HA -0.323 3.845 4.170 -0.004 0.000 0.248 31 I C 2.781 178.939 176.117 0.068 0.000 1.117 31 I CA 0.795 62.133 61.300 0.063 0.000 1.404 31 I CB -0.342 37.694 38.000 0.060 0.000 1.071 31 I HN 0.444 nan 8.210 nan 0.000 0.419 32 C N 1.278 120.633 119.300 0.091 0.000 2.398 32 C HA -0.239 4.219 4.460 -0.004 0.000 0.276 32 C C 2.544 177.563 174.990 0.049 0.000 1.222 32 C CA 1.688 60.752 59.018 0.076 0.000 1.746 32 C CB -1.017 26.776 27.740 0.088 0.000 2.039 32 C HN 0.496 nan 8.230 nan 0.000 0.470 33 D N 0.436 120.862 120.400 0.043 0.000 2.133 33 D HA -0.111 4.527 4.640 -0.004 0.000 0.195 33 D C 2.380 178.695 176.300 0.025 0.000 0.997 33 D CA 1.956 55.973 54.000 0.029 0.000 0.840 33 D CB -0.541 40.275 40.800 0.025 0.000 0.947 33 D HN 0.653 nan 8.370 nan 0.000 0.452 34 A N 0.366 123.202 122.820 0.027 0.000 1.873 34 A HA -0.087 4.231 4.320 -0.004 0.000 0.215 34 A C 2.427 180.023 177.584 0.020 0.000 1.186 34 A CA 0.834 52.883 52.037 0.021 0.000 0.616 34 A CB -0.768 18.244 19.000 0.021 0.000 0.823 34 A HN 0.206 nan 8.150 nan 0.000 0.442 35 L N -1.007 120.231 121.223 0.025 0.000 2.042 35 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 35 L C 2.573 179.453 176.870 0.016 0.000 1.076 35 L CA 1.346 56.199 54.840 0.021 0.000 0.749 35 L CB -0.593 41.483 42.059 0.027 0.000 0.893 35 L HN 0.464 nan 8.230 nan 0.000 0.432 36 L N 0.244 121.478 121.223 0.018 0.000 2.083 36 L HA -0.237 4.101 4.340 -0.004 0.000 0.209 36 L C 1.991 178.867 176.870 0.010 0.000 1.083 36 L CA 1.978 56.826 54.840 0.013 0.000 0.752 36 L CB -0.568 41.499 42.059 0.015 0.000 0.899 36 L HN 0.226 nan 8.230 nan 0.000 0.433 37 D N -1.057 119.350 120.400 0.012 0.000 2.117 37 D HA -0.143 4.495 4.640 -0.004 0.000 0.197 37 D C 2.178 178.483 176.300 0.008 0.000 0.987 37 D CA 1.437 55.443 54.000 0.009 0.000 0.829 37 D CB -0.384 40.422 40.800 0.010 0.000 0.961 37 D HN 0.403 nan 8.370 nan 0.000 0.460 38 G N 0.030 108.836 108.800 0.009 0.000 2.418 38 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 38 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 38 G C 1.711 176.614 174.900 0.006 0.000 1.158 38 G CA 1.115 46.219 45.100 0.007 0.000 0.771 38 G HN 0.424 nan 8.290 nan 0.000 0.545 39 A N 0.868 123.691 122.820 0.005 0.000 1.883 39 A HA -0.041 4.277 4.320 -0.004 0.000 0.217 39 A C 2.450 180.035 177.584 0.003 0.000 1.186 39 A CA 1.742 53.780 52.037 0.003 0.000 0.624 39 A CB -0.419 18.582 19.000 0.001 0.000 0.822 39 A HN 0.359 nan 8.150 nan 0.000 0.444 40 R N -0.361 120.141 120.500 0.004 0.000 2.096 40 R HA -0.083 4.255 4.340 -0.004 0.000 0.235 40 R C 2.223 178.526 176.300 0.005 0.000 1.127 40 R CA 1.568 57.671 56.100 0.004 0.000 0.968 40 R CB -0.240 30.064 30.300 0.005 0.000 0.861 40 R HN 0.510 nan 8.270 nan 0.000 0.440 41 K N 0.152 120.555 120.400 0.005 0.000 2.057 41 K HA -0.087 4.231 4.320 -0.004 0.000 0.206 41 K C 2.077 178.680 176.600 0.004 0.000 1.050 41 K CA 1.267 57.557 56.287 0.005 0.000 0.935 41 K CB -0.090 32.413 32.500 0.005 0.000 0.715 41 K HN -0.005 nan 8.250 nan 0.000 0.439 42 V N 1.582 121.498 119.914 0.004 0.000 2.255 42 V HA -0.290 3.827 4.120 -0.004 0.000 0.247 42 V C 2.408 178.505 176.094 0.004 0.000 1.051 42 V CA 2.126 64.428 62.300 0.004 0.000 1.018 42 V CB -0.767 31.058 31.823 0.003 0.000 0.641 42 V HN 0.370 nan 8.190 nan 0.000 0.445 43 A N -0.001 122.822 122.820 0.005 0.000 1.883 43 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 43 A C 2.421 180.009 177.584 0.007 0.000 1.186 43 A CA 2.447 54.487 52.037 0.006 0.000 0.624 43 A CB -0.900 18.105 19.000 0.007 0.000 0.822 43 A HN 0.607 nan 8.150 nan 0.000 0.444 44 A N -0.654 122.170 122.820 0.006 0.000 1.902 44 A HA 0.145 4.463 4.320 -0.004 0.000 0.217 44 A C 2.428 180.015 177.584 0.005 0.000 1.181 44 A CA 1.872 53.913 52.037 0.006 0.000 0.623 44 A CB -1.402 17.601 19.000 0.006 0.000 0.818 44 A HN 0.796 nan 8.150 nan 0.000 0.443 45 G N -1.138 107.665 108.800 0.004 0.000 2.450 45 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.220 45 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.220 45 G C 1.241 176.143 174.900 0.003 0.000 1.130 45 G CA 1.351 46.453 45.100 0.003 0.000 0.760 45 G HN 0.531 nan 8.290 nan 0.000 0.557 46 C N 0.653 119.955 119.300 0.003 0.000 2.625 46 C HA 0.535 4.993 4.460 -0.004 0.000 0.285 46 C C 2.019 177.011 174.990 0.003 0.000 1.279 46 C CA -0.136 58.884 59.018 0.003 0.000 1.698 46 C CB -1.055 26.687 27.740 0.003 0.000 1.821 46 C HN 0.820 nan 8.230 nan 0.000 0.600 47 G N 0.686 109.488 108.800 0.004 0.000 2.141 47 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.242 47 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.242 47 G C -0.125 174.779 174.900 0.006 0.000 0.982 47 G CA -0.274 44.828 45.100 0.004 0.000 0.662 47 G HN 0.527 nan 8.290 nan 0.000 0.527 48 L N 0.931 122.160 121.223 0.009 0.000 2.313 48 L HA 0.424 4.762 4.340 -0.004 0.000 0.273 48 L C 0.312 177.189 176.870 0.012 0.000 1.028 48 L CA -0.863 53.984 54.840 0.013 0.000 0.871 48 L CB 1.276 43.345 42.059 0.016 0.000 1.242 48 L HN -0.082 nan 8.230 nan 0.000 0.434 49 D N 0.577 120.984 120.400 0.012 0.000 2.323 49 D HA -0.045 4.593 4.640 -0.004 0.000 0.209 49 D C 0.360 176.669 176.300 0.013 0.000 0.973 49 D CA 0.980 54.986 54.000 0.011 0.000 0.874 49 D CB 0.408 41.214 40.800 0.009 0.000 0.930 49 D HN 0.410 nan 8.370 nan 0.000 0.521 50 D N 0.609 121.020 120.400 0.018 0.000 2.772 50 D HA 0.142 4.780 4.640 -0.004 0.000 0.326 50 D C -2.367 173.953 176.300 0.033 0.000 1.207 50 D CA -1.480 52.533 54.000 0.022 0.000 0.777 50 D CB 0.779 41.593 40.800 0.022 0.000 1.169 50 D HN -0.079 nan 8.370 nan 0.000 0.506 51 P HA 0.160 nan 4.420 nan 0.000 0.272 51 P C -0.220 177.096 177.300 0.027 0.000 1.223 51 P CA -0.295 62.824 63.100 0.033 0.000 0.784 51 P CB 0.793 32.499 31.700 0.009 0.000 0.923 52 T N 1.164 115.736 114.554 0.030 0.000 2.799 52 T HA 0.237 4.585 4.350 -0.004 0.000 0.296 52 T C 0.193 174.858 174.700 -0.057 0.000 0.947 52 T CA -0.088 62.015 62.100 0.005 0.000 1.141 52 T CB 0.054 68.930 68.868 0.013 0.000 0.891 52 T HN 0.127 nan 8.240 nan 0.000 0.533 53 V N 4.905 124.804 119.914 -0.025 0.000 2.487 53 V HA 0.507 4.625 4.120 -0.004 0.000 0.298 53 V C -0.227 175.856 176.094 -0.018 0.000 1.028 53 V CA -0.718 61.566 62.300 -0.027 0.000 0.860 53 V CB 1.888 33.704 31.823 -0.010 0.000 0.991 53 V HN 0.671 nan 8.190 nan 0.000 0.427 54 V N 4.927 124.827 119.914 -0.024 0.000 2.531 54 V HA 0.584 4.701 4.120 -0.004 0.000 0.301 54 V C -0.231 175.862 176.094 -0.003 0.000 1.034 54 V CA -0.884 61.408 62.300 -0.012 0.000 0.865 54 V CB 2.152 33.964 31.823 -0.018 0.000 0.995 54 V HN 0.823 nan 8.190 nan 0.000 0.424 55 R N 2.818 123.323 120.500 0.007 0.000 2.407 55 R HA 0.784 5.122 4.340 -0.004 0.000 0.303 55 R C -0.664 175.649 176.300 0.022 0.000 0.981 55 R CA -0.288 55.822 56.100 0.017 0.000 0.905 55 R CB 1.681 31.993 30.300 0.019 0.000 1.099 55 R HN 0.724 nan 8.270 nan 0.000 0.459 56 V N 1.690 121.623 119.914 0.032 0.000 3.113 56 V HA 0.472 4.590 4.120 -0.004 0.000 0.316 56 V C 0.128 176.263 176.094 0.068 0.000 1.125 56 V CA -0.860 61.464 62.300 0.041 0.000 1.026 56 V CB 1.827 33.669 31.823 0.031 0.000 1.080 56 V HN 0.601 nan 8.190 nan 0.000 0.444 57 L N 1.557 122.831 121.223 0.085 0.000 2.341 57 L HA 0.608 4.946 4.340 -0.004 0.000 0.214 57 L C 1.088 178.104 176.870 0.244 0.000 1.115 57 L CA 1.663 56.589 54.840 0.142 0.000 0.820 57 L CB -0.493 41.644 42.059 0.130 0.000 0.944 57 L HN 1.120 nan 8.230 nan 0.000 0.452 58 G N -3.779 105.109 108.800 0.147 0.000 2.692 58 G HA2 0.490 4.447 3.960 -0.004 0.000 0.291 58 G HA3 0.490 4.447 3.960 -0.004 0.000 0.291 58 G C 0.372 175.263 174.900 -0.015 0.000 1.423 58 G CA -0.040 45.104 45.100 0.075 0.000 0.843 58 G HN -0.051 nan 8.290 nan 0.000 0.486 59 A N 0.287 123.051 122.820 -0.093 0.000 1.940 59 A HA 0.002 4.319 4.320 -0.004 0.000 0.219 59 A C 2.247 179.780 177.584 -0.085 0.000 1.176 59 A CA 1.481 53.466 52.037 -0.087 0.000 0.631 59 A CB -0.417 18.504 19.000 -0.133 0.000 0.814 59 A HN 0.571 nan 8.150 nan 0.000 0.446 60 I N -0.147 120.360 120.570 -0.105 0.000 2.335 60 I HA -0.204 3.964 4.170 -0.004 0.000 0.251 60 I C 1.918 178.009 176.117 -0.043 0.000 1.129 60 I CA 1.612 62.865 61.300 -0.079 0.000 1.402 60 I CB -1.244 36.709 38.000 -0.079 0.000 1.069 60 I HN 0.341 nan 8.210 nan 0.000 0.424 61 E N 0.448 120.632 120.200 -0.026 0.000 2.427 61 E HA 0.009 4.357 4.350 -0.004 0.000 0.196 61 E C 2.146 178.740 176.600 -0.009 0.000 1.028 61 E CA 0.211 56.606 56.400 -0.007 0.000 0.864 61 E CB -0.121 29.587 29.700 0.012 0.000 0.813 61 E HN 0.453 nan 8.360 nan 0.000 0.514 62 I N 1.011 121.571 120.570 -0.017 0.000 2.142 62 I HA -0.190 3.978 4.170 -0.004 0.000 0.240 62 I C -0.788 175.319 176.117 -0.017 0.000 1.078 62 I CA 1.059 62.349 61.300 -0.016 0.000 1.343 62 I CB -1.116 36.871 38.000 -0.021 0.000 1.046 62 I HN 0.103 nan 8.210 nan 0.000 0.405 63 P HA -0.165 nan 4.420 nan 0.000 0.215 63 P C 1.983 179.276 177.300 -0.011 0.000 1.153 63 P CA 1.158 64.246 63.100 -0.019 0.000 0.853 63 P CB 0.043 31.729 31.700 -0.023 0.000 0.788 64 V N -0.568 119.340 119.914 -0.009 0.000 2.515 64 V HA -0.155 3.963 4.120 -0.004 0.000 0.250 64 V C 2.092 178.186 176.094 0.000 0.000 1.058 64 V CA 1.638 63.936 62.300 -0.003 0.000 1.064 64 V CB -0.722 31.100 31.823 -0.002 0.000 0.675 64 V HN -0.096 nan 8.190 nan 0.000 0.461 65 V N 0.341 120.254 119.914 -0.002 0.000 2.379 65 V HA -0.109 4.009 4.120 -0.004 0.000 0.245 65 V C 2.771 178.862 176.094 -0.005 0.000 1.044 65 V CA 1.707 64.007 62.300 -0.001 0.000 1.036 65 V CB -1.060 30.762 31.823 -0.002 0.000 0.664 65 V HN 0.601 nan 8.190 nan 0.000 0.453 66 A N -0.472 122.342 122.820 -0.011 0.000 1.940 66 A HA -0.332 3.986 4.320 -0.004 0.000 0.219 66 A C 2.256 179.840 177.584 0.000 0.000 1.176 66 A CA 2.240 54.268 52.037 -0.014 0.000 0.631 66 A CB -0.566 18.424 19.000 -0.016 0.000 0.814 66 A HN 0.614 nan 8.150 nan 0.000 0.446 67 Q N -0.720 119.081 119.800 0.003 0.000 2.061 67 Q HA -0.284 4.054 4.340 -0.004 0.000 0.204 67 Q C 2.053 178.066 176.000 0.021 0.000 0.984 67 Q CA 2.120 57.929 55.803 0.010 0.000 0.846 67 Q CB -0.177 28.564 28.738 0.006 0.000 0.902 67 Q HN 0.640 nan 8.270 nan 0.000 0.421 68 E N 0.368 120.581 120.200 0.022 0.000 2.077 68 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 68 E C 1.959 178.595 176.600 0.061 0.000 0.989 68 E CA 1.261 57.681 56.400 0.033 0.000 0.800 68 E CB -0.340 29.377 29.700 0.027 0.000 0.746 68 E HN 0.474 nan 8.360 nan 0.000 0.452 69 L N -0.150 121.105 121.223 0.053 0.000 2.083 69 L HA -0.120 4.217 4.340 -0.004 0.000 0.209 69 L C 2.437 179.421 176.870 0.190 0.000 1.083 69 L CA 1.070 55.967 54.840 0.096 0.000 0.752 69 L CB -0.537 41.484 42.059 -0.063 0.000 0.899 69 L HN 0.196 nan 8.230 nan 0.000 0.433 70 A N 0.045 122.921 122.820 0.094 0.000 2.070 70 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 70 A C 2.299 179.933 177.584 0.084 0.000 1.159 70 A CA 1.152 53.242 52.037 0.089 0.000 0.656 70 A CB -0.469 18.558 19.000 0.044 0.000 0.800 70 A HN 0.358 nan 8.150 nan 0.000 0.453 71 R N -0.854 119.690 120.500 0.073 0.000 2.237 71 R HA -0.035 4.303 4.340 -0.004 0.000 0.219 71 R C 1.285 177.595 176.300 0.018 0.000 1.080 71 R CA 1.305 57.429 56.100 0.041 0.000 0.995 71 R CB -0.221 30.098 30.300 0.031 0.000 0.875 71 R HN 0.674 nan 8.270 nan 0.000 0.462 72 N N -0.641 118.077 118.700 0.031 0.000 2.143 72 N HA 0.027 4.765 4.740 -0.004 0.000 0.229 72 N C -1.004 174.244 175.510 -0.436 0.000 1.294 72 N CA -0.082 52.876 53.050 -0.153 0.000 0.883 72 N CB 0.632 39.019 38.487 -0.168 0.000 1.148 72 N HN 0.110 nan 8.380 nan 0.000 0.511 73 H N -1.076 117.995 119.070 0.003 0.000 2.928 73 H HA 0.276 4.830 4.556 -0.003 0.000 0.371 73 H C -0.359 174.971 175.328 0.003 0.000 1.186 73 H CA -0.641 55.409 56.048 0.003 0.000 1.134 73 H CB 1.483 31.247 29.762 0.003 0.000 1.824 73 H HN -0.081 nan 8.280 nan 0.000 0.554 74 D N 0.296 120.768 120.400 0.120 0.000 2.333 74 D HA 0.272 4.909 4.640 -0.004 0.000 0.208 74 D C 0.079 176.418 176.300 0.064 0.000 0.984 74 D CA 0.721 54.762 54.000 0.067 0.000 0.873 74 D CB 0.615 41.442 40.800 0.044 0.000 0.935 74 D HN 0.506 nan 8.370 nan 0.000 0.521 75 A N 0.019 122.889 122.820 0.082 0.000 2.589 75 A HA 0.541 4.859 4.320 -0.004 0.000 0.296 75 A C -1.373 176.222 177.584 0.020 0.000 1.062 75 A CA -0.593 51.468 52.037 0.042 0.000 0.686 75 A CB 1.596 20.613 19.000 0.027 0.000 1.282 75 A HN -0.112 nan 8.150 nan 0.000 0.404 76 V N 1.509 121.420 119.914 -0.006 0.000 2.588 76 V HA 0.564 4.682 4.120 -0.004 0.000 0.304 76 V C -0.444 175.632 176.094 -0.031 0.000 1.042 76 V CA -0.663 61.611 62.300 -0.043 0.000 0.877 76 V CB 1.710 33.507 31.823 -0.043 0.000 0.996 76 V HN 0.737 nan 8.190 nan 0.000 0.425 77 V N 3.808 123.699 119.914 -0.040 0.000 2.370 77 V HA 0.725 4.843 4.120 -0.004 0.000 0.283 77 V C 0.489 176.567 176.094 -0.026 0.000 1.023 77 V CA -0.433 61.852 62.300 -0.025 0.000 0.857 77 V CB 1.614 33.425 31.823 -0.020 0.000 0.985 77 V HN 1.005 nan 8.190 nan 0.000 0.443 78 A N 6.950 129.759 122.820 -0.019 0.000 2.274 78 A HA 0.849 5.167 4.320 -0.004 0.000 0.309 78 A C -0.702 176.878 177.584 -0.007 0.000 1.226 78 A CA -0.379 51.648 52.037 -0.016 0.000 0.853 78 A CB 0.349 19.337 19.000 -0.019 0.000 1.146 78 A HN 0.801 nan 8.150 nan 0.000 0.518 79 L N 2.331 123.555 121.223 0.001 0.000 2.362 79 L HA 0.880 5.218 4.340 -0.004 0.000 0.271 79 L C 0.515 177.402 176.870 0.029 0.000 1.002 79 L CA -0.426 54.422 54.840 0.014 0.000 0.818 79 L CB 2.449 44.518 42.059 0.017 0.000 1.298 79 L HN 0.964 nan 8.230 nan 0.000 0.420 80 G N 1.208 110.033 108.800 0.042 0.000 2.342 80 G HA2 0.530 4.487 3.960 -0.004 0.000 0.297 80 G HA3 0.530 4.487 3.960 -0.004 0.000 0.297 80 G C -2.120 172.834 174.900 0.089 0.000 1.313 80 G CA -0.479 44.664 45.100 0.072 0.000 0.830 80 G HN 0.316 nan 8.290 nan 0.000 0.506 81 V N -0.123 119.882 119.914 0.152 0.000 2.612 81 V HA 0.591 4.708 4.120 -0.004 0.000 0.301 81 V C -0.490 175.750 176.094 0.243 0.000 1.059 81 V CA -0.719 61.684 62.300 0.171 0.000 0.886 81 V CB 1.482 33.413 31.823 0.180 0.000 1.007 81 V HN 0.803 nan 8.190 nan 0.000 0.426 82 V N 6.066 126.068 119.914 0.148 0.000 2.384 82 V HA 0.570 4.688 4.120 -0.004 0.000 0.287 82 V C -0.255 176.041 176.094 0.336 0.000 1.020 82 V CA -0.370 62.035 62.300 0.174 0.000 0.850 82 V CB 1.721 33.510 31.823 -0.056 0.000 0.987 82 V HN 0.728 nan 8.190 nan 0.000 0.436 83 I N 4.271 125.050 120.570 0.350 0.000 2.433 83 I HA 0.502 4.669 4.170 -0.004 0.000 0.292 83 I C 0.483 176.722 176.117 0.204 0.000 1.001 83 I CA -0.654 60.772 61.300 0.211 0.000 1.119 83 I CB 1.640 39.652 38.000 0.020 0.000 1.289 83 I HN 0.559 nan 8.210 nan 0.000 0.438 84 R N 3.598 123.962 120.500 -0.226 0.000 2.623 84 R HA 0.271 4.609 4.340 -0.004 0.000 0.271 84 R C 0.319 176.568 176.300 -0.085 0.000 1.043 84 R CA 0.371 56.212 56.100 -0.432 0.000 1.083 84 R CB 0.660 30.405 30.300 -0.924 0.000 0.974 84 R HN 0.910 nan 8.270 nan 0.000 0.436 85 G N 1.057 109.874 108.800 0.027 0.000 3.134 85 G HA2 0.030 3.988 3.960 -0.004 0.000 0.158 85 G HA3 0.030 3.988 3.960 -0.004 0.000 0.158 85 G C -0.081 174.838 174.900 0.031 0.000 1.334 85 G CA -0.219 44.919 45.100 0.063 0.000 1.001 85 G HN 0.555 nan 8.290 nan 0.000 0.600 86 Q N -0.286 119.548 119.800 0.056 0.000 2.396 86 Q HA 0.144 4.482 4.340 -0.004 0.000 0.209 86 Q C 1.246 177.279 176.000 0.055 0.000 0.906 86 Q CA 0.578 56.405 55.803 0.041 0.000 0.927 86 Q CB 0.438 29.199 28.738 0.039 0.000 1.069 86 Q HN 0.608 nan 8.270 nan 0.000 0.523 87 T N -2.775 111.833 114.554 0.090 0.000 2.938 87 T HA 0.454 4.802 4.350 -0.004 0.000 0.285 87 T C -2.109 172.688 174.700 0.162 0.000 1.028 87 T CA -1.877 60.293 62.100 0.117 0.000 1.005 87 T CB 1.749 70.692 68.868 0.125 0.000 1.157 87 T HN -0.269 nan 8.240 nan 0.000 0.550 88 P HA 0.022 nan 4.420 nan 0.000 0.239 88 P C 1.146 178.628 177.300 0.302 0.000 1.184 88 P CA 0.520 63.754 63.100 0.223 0.000 0.760 88 P CB -0.248 31.631 31.700 0.300 0.000 0.884 89 H N -1.300 117.905 119.070 0.225 0.000 2.387 89 H HA -0.171 4.381 4.556 -0.005 0.000 0.299 89 H C 1.739 177.170 175.328 0.172 0.000 1.099 89 H CA 1.148 57.336 56.048 0.233 0.000 1.315 89 H CB -0.385 29.463 29.762 0.142 0.000 1.380 89 H HN 0.115 nan 8.280 nan 0.000 0.513 90 F N 2.129 122.097 119.950 0.031 0.000 2.087 90 F HA -0.301 4.225 4.527 -0.002 0.000 0.299 90 F C 1.948 177.648 175.800 -0.166 0.000 1.100 90 F CA 2.124 60.085 58.000 -0.066 0.000 1.226 90 F CB -0.301 38.682 39.000 -0.028 0.000 0.983 90 F HN 0.129 nan 8.300 nan 0.000 0.479 91 D N -0.699 119.629 120.400 -0.120 0.000 2.117 91 D HA -0.210 4.428 4.640 -0.004 0.000 0.197 91 D C 2.054 178.009 176.300 -0.575 0.000 0.987 91 D CA 1.846 55.601 54.000 -0.409 0.000 0.829 91 D CB -0.647 39.817 40.800 -0.559 0.000 0.961 91 D HN 0.417 nan 8.370 nan 0.000 0.460 92 Y N 0.262 120.431 120.300 -0.218 0.000 2.337 92 Y HA -0.023 4.526 4.550 -0.001 0.000 0.293 92 Y C 2.469 178.178 175.900 -0.318 0.000 1.123 92 Y CA 0.101 58.055 58.100 -0.242 0.000 1.201 92 Y CB -0.602 37.728 38.460 -0.216 0.000 1.011 92 Y HN -0.176 nan 8.280 nan 0.000 0.545 93 V N -1.374 118.344 119.914 -0.327 0.000 2.295 93 V HA -0.331 3.787 4.120 -0.004 0.000 0.246 93 V C 2.292 178.197 176.094 -0.315 0.000 1.049 93 V CA 1.798 63.898 62.300 -0.333 0.000 1.024 93 V CB -0.980 30.619 31.823 -0.373 0.000 0.648 93 V HN 0.511 nan 8.190 nan 0.000 0.447 94 C N -0.021 119.015 119.300 -0.441 0.000 2.440 94 C HA -0.130 4.328 4.460 -0.004 0.000 0.278 94 C C 2.533 177.367 174.990 -0.259 0.000 1.295 94 C CA 0.717 59.487 59.018 -0.413 0.000 1.738 94 C CB -1.065 26.302 27.740 -0.622 0.000 1.987 94 C HN 0.597 nan 8.230 nan 0.000 0.492 95 D N 1.144 121.405 120.400 -0.233 0.000 2.104 95 D HA -0.095 4.543 4.640 -0.004 0.000 0.194 95 D C 2.322 178.564 176.300 -0.096 0.000 0.994 95 D CA 1.787 55.705 54.000 -0.137 0.000 0.830 95 D CB -0.595 40.151 40.800 -0.090 0.000 0.959 95 D HN 0.481 nan 8.370 nan 0.000 0.452 96 A N 0.584 123.346 122.820 -0.096 0.000 1.908 96 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 96 A C 2.555 180.091 177.584 -0.080 0.000 1.181 96 A CA 1.488 53.480 52.037 -0.075 0.000 0.627 96 A CB -0.791 18.161 19.000 -0.079 0.000 0.818 96 A HN 0.160 nan 8.150 nan 0.000 0.445 97 V N -0.438 119.412 119.914 -0.108 0.000 2.307 97 V HA -0.215 3.903 4.120 -0.004 0.000 0.245 97 V C 2.754 178.802 176.094 -0.075 0.000 1.045 97 V CA 2.449 64.693 62.300 -0.093 0.000 1.024 97 V CB -1.295 30.460 31.823 -0.113 0.000 0.651 97 V HN 0.611 nan 8.190 nan 0.000 0.449 98 T N -0.399 114.104 114.554 -0.086 0.000 2.652 98 T HA -0.292 4.056 4.350 -0.004 0.000 0.267 98 T C 1.946 176.617 174.700 -0.049 0.000 1.039 98 T CA 1.912 63.972 62.100 -0.067 0.000 1.153 98 T CB -0.302 68.520 68.868 -0.075 0.000 0.863 98 T HN 0.533 nan 8.240 nan 0.000 0.428 99 Q N 0.126 119.898 119.800 -0.048 0.000 2.084 99 Q HA -0.043 4.294 4.340 -0.004 0.000 0.202 99 Q C 2.742 178.725 176.000 -0.029 0.000 0.978 99 Q CA 1.424 57.207 55.803 -0.033 0.000 0.844 99 Q CB -0.460 28.261 28.738 -0.028 0.000 0.898 99 Q HN 0.610 nan 8.270 nan 0.000 0.426 100 G N 0.708 109.488 108.800 -0.033 0.000 2.404 100 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.215 100 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.215 100 G C 1.391 176.276 174.900 -0.024 0.000 1.174 100 G CA 0.396 45.479 45.100 -0.028 0.000 0.780 100 G HN 0.159 nan 8.290 nan 0.000 0.537 101 L N 0.569 121.774 121.223 -0.029 0.000 2.093 101 L HA -0.071 4.266 4.340 -0.004 0.000 0.208 101 L C 3.164 180.023 176.870 -0.018 0.000 1.085 101 L CA 1.443 56.269 54.840 -0.023 0.000 0.755 101 L CB -0.836 41.207 42.059 -0.027 0.000 0.904 101 L HN 0.187 nan 8.230 nan 0.000 0.435 102 T N -0.696 113.845 114.554 -0.021 0.000 2.708 102 T HA -0.241 4.107 4.350 -0.004 0.000 0.266 102 T C 1.998 176.691 174.700 -0.012 0.000 1.037 102 T CA 1.500 63.591 62.100 -0.016 0.000 1.146 102 T CB -0.221 68.636 68.868 -0.018 0.000 0.865 102 T HN 0.276 nan 8.240 nan 0.000 0.435 103 R N 0.642 121.135 120.500 -0.013 0.000 2.073 103 R HA -0.085 4.253 4.340 -0.004 0.000 0.234 103 R C 2.316 178.612 176.300 -0.006 0.000 1.134 103 R CA 1.290 57.385 56.100 -0.009 0.000 0.952 103 R CB -0.582 29.713 30.300 -0.010 0.000 0.850 103 R HN 0.224 nan 8.270 nan 0.000 0.433 104 V N 1.164 121.073 119.914 -0.007 0.000 2.343 104 V HA -0.262 3.856 4.120 -0.004 0.000 0.247 104 V C 2.484 178.578 176.094 0.000 0.000 1.051 104 V CA 2.038 64.336 62.300 -0.003 0.000 1.036 104 V CB -0.429 31.392 31.823 -0.004 0.000 0.654 104 V HN 0.639 nan 8.190 nan 0.000 0.451 105 S N 0.247 115.946 115.700 -0.002 0.000 2.370 105 S HA -0.158 4.309 4.470 -0.004 0.000 0.226 105 S C 1.926 176.527 174.600 0.003 0.000 1.033 105 S CA 1.686 59.886 58.200 0.001 0.000 1.011 105 S CB -0.578 62.620 63.200 -0.002 0.000 0.852 105 S HN 0.531 nan 8.310 nan 0.000 0.457 106 L N 0.922 122.145 121.223 0.000 0.000 2.209 106 L HA 0.061 4.399 4.340 -0.004 0.000 0.207 106 L C 2.269 179.140 176.870 0.002 0.000 1.094 106 L CA 0.935 55.775 54.840 0.001 0.000 0.790 106 L CB -0.586 41.472 42.059 -0.001 0.000 0.932 106 L HN 0.193 nan 8.230 nan 0.000 0.447 107 D N 0.072 120.473 120.400 0.002 0.000 2.117 107 D HA -0.159 4.479 4.640 -0.004 0.000 0.197 107 D C 2.280 178.584 176.300 0.006 0.000 0.987 107 D CA 1.826 55.828 54.000 0.003 0.000 0.829 107 D CB 0.021 40.822 40.800 0.002 0.000 0.961 107 D HN 0.292 nan 8.370 nan 0.000 0.460 108 S N -1.170 114.534 115.700 0.008 0.000 2.556 108 S HA 0.091 4.559 4.470 -0.004 0.000 0.216 108 S C 0.660 175.268 174.600 0.013 0.000 0.970 108 S CA 0.137 58.344 58.200 0.012 0.000 0.912 108 S CB 0.194 63.404 63.200 0.016 0.000 0.790 108 S HN -0.024 nan 8.310 nan 0.000 0.504 109 S N 0.999 116.705 115.700 0.010 0.000 3.559 109 S HA -0.120 4.348 4.470 -0.004 0.000 0.369 109 S C -0.140 174.468 174.600 0.014 0.000 0.987 109 S CA 0.987 59.194 58.200 0.011 0.000 1.187 109 S CB -2.185 61.021 63.200 0.010 0.000 0.914 109 S HN 0.787 nan 8.310 nan 0.000 0.480 110 T N 2.145 116.708 114.554 0.015 0.000 2.881 110 T HA 0.514 4.862 4.350 -0.004 0.000 0.290 110 T C -2.900 171.809 174.700 0.015 0.000 1.000 110 T CA -1.451 60.661 62.100 0.020 0.000 0.978 110 T CB 2.045 70.929 68.868 0.028 0.000 0.997 110 T HN -0.179 nan 8.240 nan 0.000 0.443 111 P HA 0.251 nan 4.420 nan 0.000 0.267 111 P C -0.755 176.548 177.300 0.005 0.000 1.205 111 P CA -0.367 62.738 63.100 0.008 0.000 0.765 111 P CB 0.253 31.958 31.700 0.009 0.000 0.828 112 I N 2.596 123.166 120.570 -0.000 0.000 2.428 112 I HA 0.337 4.504 4.170 -0.004 0.000 0.279 112 I C 0.511 176.623 176.117 -0.009 0.000 1.040 112 I CA -1.308 59.989 61.300 -0.006 0.000 1.171 112 I CB 0.448 38.444 38.000 -0.008 0.000 1.312 112 I HN 0.269 nan 8.210 nan 0.000 0.470 113 A N 5.467 128.281 122.820 -0.009 0.000 2.401 113 A HA 0.260 4.578 4.320 -0.004 0.000 0.259 113 A C 0.450 178.027 177.584 -0.011 0.000 1.103 113 A CA -0.269 51.763 52.037 -0.008 0.000 0.789 113 A CB 0.186 19.182 19.000 -0.006 0.000 1.035 113 A HN 0.668 nan 8.150 nan 0.000 0.491 114 N N 2.233 120.927 118.700 -0.012 0.000 2.521 114 N HA 0.247 4.985 4.740 -0.004 0.000 0.236 114 N C 0.472 175.976 175.510 -0.009 0.000 1.067 114 N CA 0.361 53.402 53.050 -0.014 0.000 0.939 114 N CB 0.912 39.387 38.487 -0.020 0.000 1.201 114 N HN 0.669 nan 8.380 nan 0.000 0.511 115 G N 2.241 111.037 108.800 -0.006 0.000 3.820 115 G HA2 0.187 4.145 3.960 -0.004 0.000 0.293 115 G HA3 0.187 4.145 3.960 -0.004 0.000 0.293 115 G C -0.153 174.750 174.900 0.005 0.000 1.152 115 G CA -0.182 44.918 45.100 0.000 0.000 0.921 115 G HN 0.362 nan 8.290 nan 0.000 0.544 116 V N 2.169 122.081 119.914 -0.003 0.000 2.334 116 V HA 0.286 4.404 4.120 -0.004 0.000 0.267 116 V C 0.456 176.552 176.094 0.003 0.000 1.040 116 V CA -0.666 61.633 62.300 -0.001 0.000 0.866 116 V CB 1.067 32.875 31.823 -0.024 0.000 1.019 116 V HN 0.231 nan 8.190 nan 0.000 0.468 117 L N 4.969 126.206 121.223 0.023 0.000 2.456 117 L HA 0.377 4.714 4.340 -0.004 0.000 0.272 117 L C 0.655 177.557 176.870 0.052 0.000 1.189 117 L CA 0.212 55.073 54.840 0.034 0.000 0.846 117 L CB 1.007 43.088 42.059 0.037 0.000 1.111 117 L HN 0.789 nan 8.230 nan 0.000 0.475 118 T N -1.473 113.130 114.554 0.081 0.000 3.068 118 T HA 0.459 4.807 4.350 -0.004 0.000 0.364 118 T C -0.266 174.599 174.700 0.275 0.000 1.161 118 T CA -0.775 61.432 62.100 0.179 0.000 1.155 118 T CB 0.899 69.803 68.868 0.060 0.000 1.060 118 T HN 0.670 nan 8.240 nan 0.000 0.513 119 T N 0.204 114.905 114.554 0.245 0.000 2.930 119 T HA 0.520 4.868 4.350 -0.004 0.000 0.290 119 T C 0.660 175.307 174.700 -0.088 0.000 1.052 119 T CA -0.964 61.179 62.100 0.071 0.000 1.017 119 T CB 1.626 70.505 68.868 0.018 0.000 1.137 119 T HN 0.181 nan 8.240 nan 0.000 0.511 120 N N 0.744 119.356 118.700 -0.148 0.000 2.376 120 N HA 0.089 4.827 4.740 -0.004 0.000 0.177 120 N C 0.882 176.302 175.510 -0.150 0.000 1.024 120 N CA 1.044 53.953 53.050 -0.235 0.000 0.893 120 N CB 0.031 38.409 38.487 -0.182 0.000 0.980 120 N HN 0.952 nan 8.380 nan 0.000 0.439 121 T N -3.246 111.254 114.554 -0.090 0.000 2.906 121 T HA 0.315 4.663 4.350 -0.004 0.000 0.295 121 T C 0.770 175.434 174.700 -0.059 0.000 1.075 121 T CA -0.798 61.263 62.100 -0.064 0.000 1.005 121 T CB 2.790 71.629 68.868 -0.049 0.000 1.136 121 T HN -0.077 nan 8.240 nan 0.000 0.498 122 E N 0.226 120.392 120.200 -0.056 0.000 2.110 122 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 122 E C 1.783 178.356 176.600 -0.044 0.000 0.988 122 E CA 1.788 58.148 56.400 -0.067 0.000 0.804 122 E CB -0.007 29.664 29.700 -0.048 0.000 0.745 122 E HN 0.837 nan 8.360 nan 0.000 0.458 123 E N 0.837 121.019 120.200 -0.031 0.000 2.058 123 E HA -0.281 4.067 4.350 -0.004 0.000 0.194 123 E C 1.975 178.562 176.600 -0.021 0.000 0.997 123 E CA 1.955 58.342 56.400 -0.022 0.000 0.801 123 E CB -0.387 29.302 29.700 -0.018 0.000 0.746 123 E HN 0.316 nan 8.360 nan 0.000 0.450 124 Q N -0.014 119.771 119.800 -0.025 0.000 2.084 124 Q HA -0.092 4.246 4.340 -0.004 0.000 0.202 124 Q C 2.335 178.326 176.000 -0.015 0.000 0.978 124 Q CA 1.749 57.541 55.803 -0.019 0.000 0.844 124 Q CB -0.308 28.417 28.738 -0.021 0.000 0.898 124 Q HN 0.508 nan 8.270 nan 0.000 0.426 125 A N 0.670 123.476 122.820 -0.025 0.000 1.898 125 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 125 A C 2.047 179.623 177.584 -0.013 0.000 1.181 125 A CA 1.034 53.058 52.037 -0.022 0.000 0.620 125 A CB -0.660 18.309 19.000 -0.052 0.000 0.819 125 A HN 0.294 nan 8.150 nan 0.000 0.442 126 L N -0.581 120.632 121.223 -0.017 0.000 2.079 126 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 126 L C 2.145 179.013 176.870 -0.003 0.000 1.081 126 L CA 1.607 56.443 54.840 -0.007 0.000 0.752 126 L CB -0.489 41.565 42.059 -0.008 0.000 0.896 126 L HN 0.326 nan 8.230 nan 0.000 0.433 127 D N -0.049 120.348 120.400 -0.005 0.000 2.348 127 D HA -0.108 4.530 4.640 -0.004 0.000 0.216 127 D C 1.756 178.056 176.300 0.000 0.000 0.970 127 D CA 0.826 54.824 54.000 -0.003 0.000 0.889 127 D CB 0.228 41.025 40.800 -0.005 0.000 0.912 127 D HN 0.157 nan 8.370 nan 0.000 0.524 128 R N -1.109 119.392 120.500 0.001 0.000 2.508 128 R HA 0.415 4.753 4.340 -0.004 0.000 0.300 128 R C 0.837 177.142 176.300 0.007 0.000 0.970 128 R CA 0.221 56.324 56.100 0.005 0.000 1.102 128 R CB 1.039 31.343 30.300 0.006 0.000 1.246 128 R HN -0.039 nan 8.270 nan 0.000 0.539 129 A N 0.277 123.102 122.820 0.008 0.000 2.430 129 A HA 0.357 4.675 4.320 -0.004 0.000 0.243 129 A C 1.125 178.715 177.584 0.011 0.000 1.254 129 A CA 0.275 52.319 52.037 0.012 0.000 0.914 129 A CB 0.234 19.244 19.000 0.015 0.000 0.998 129 A HN 0.280 nan 8.150 nan 0.000 0.515 130 G N 0.066 108.870 108.800 0.008 0.000 2.273 130 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.280 130 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.280 130 G C 0.033 174.937 174.900 0.007 0.000 1.047 130 G CA 0.249 45.353 45.100 0.007 0.000 0.869 130 G HN 0.289 nan 8.290 nan 0.000 0.502 131 L N -0.708 120.519 121.223 0.007 0.000 2.476 131 L HA 0.237 4.575 4.340 -0.004 0.000 0.255 131 L C 0.003 176.876 176.870 0.005 0.000 1.218 131 L CA -1.320 53.524 54.840 0.006 0.000 0.819 131 L CB -0.231 41.832 42.059 0.006 0.000 1.119 131 L HN -0.072 nan 8.230 nan 0.000 0.485 132 P HA -0.135 nan 4.420 nan 0.000 0.216 132 P C 1.041 178.343 177.300 0.002 0.000 1.154 132 P CA 1.549 64.651 63.100 0.003 0.000 0.865 132 P CB 0.127 31.829 31.700 0.003 0.000 0.789 133 T N -5.431 109.125 114.554 0.002 0.000 3.145 133 T HA 0.239 4.587 4.350 -0.004 0.000 0.255 133 T C 0.619 175.319 174.700 0.001 0.000 1.039 133 T CA -0.365 61.736 62.100 0.001 0.000 0.928 133 T CB -0.615 68.253 68.868 0.000 0.000 1.029 133 T HN -0.164 nan 8.240 nan 0.000 0.554 134 S N 1.145 116.846 115.700 0.001 0.000 2.576 134 S HA 0.557 5.025 4.470 -0.004 0.000 0.276 134 S C 1.660 176.261 174.600 0.001 0.000 1.339 134 S CA -0.194 58.006 58.200 0.001 0.000 1.039 134 S CB 0.966 64.168 63.200 0.003 0.000 0.902 134 S HN 0.587 nan 8.310 nan 0.000 0.516 135 A N 2.094 124.915 122.820 0.000 0.000 1.969 135 A HA 0.032 4.350 4.320 -0.004 0.000 0.218 135 A C 0.771 178.356 177.584 0.001 0.000 1.169 135 A CA 1.075 53.112 52.037 0.000 0.000 0.635 135 A CB -0.287 18.713 19.000 -0.000 0.000 0.810 135 A HN 0.895 nan 8.150 nan 0.000 0.445 136 E N -2.102 118.099 120.200 0.002 0.000 2.437 136 E HA 0.466 4.813 4.350 -0.004 0.000 0.280 136 E C -2.089 174.514 176.600 0.004 0.000 1.044 136 E CA -0.888 55.514 56.400 0.003 0.000 0.826 136 E CB 0.871 30.573 29.700 0.003 0.000 1.358 136 E HN -0.084 nan 8.360 nan 0.000 0.459 137 D N 0.726 121.128 120.400 0.005 0.000 2.420 137 D HA 0.163 4.801 4.640 -0.004 0.000 0.255 137 D C 0.092 176.396 176.300 0.006 0.000 1.185 137 D CA -0.473 53.531 54.000 0.006 0.000 0.904 137 D CB 1.595 42.398 40.800 0.006 0.000 1.102 137 D HN 0.589 nan 8.370 nan 0.000 0.534 138 K N 1.855 122.259 120.400 0.007 0.000 2.147 138 K HA -0.045 4.273 4.320 -0.004 0.000 0.205 138 K C 1.731 178.335 176.600 0.007 0.000 1.049 138 K CA 1.501 57.792 56.287 0.007 0.000 0.936 138 K CB -0.012 32.493 32.500 0.009 0.000 0.722 138 K HN 0.422 nan 8.250 nan 0.000 0.446 139 G N 0.291 109.097 108.800 0.009 0.000 2.418 139 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.217 139 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.217 139 G C 1.550 176.453 174.900 0.005 0.000 1.158 139 G CA 0.794 45.899 45.100 0.008 0.000 0.771 139 G HN 0.414 nan 8.290 nan 0.000 0.545 140 A N 0.499 123.322 122.820 0.005 0.000 1.877 140 A HA -0.085 4.233 4.320 -0.004 0.000 0.216 140 A C 2.337 179.923 177.584 0.003 0.000 1.186 140 A CA 1.968 54.008 52.037 0.004 0.000 0.620 140 A CB -0.499 18.503 19.000 0.004 0.000 0.822 140 A HN 0.441 nan 8.150 nan 0.000 0.443 141 Q N -0.607 119.195 119.800 0.003 0.000 2.061 141 Q HA -0.145 4.193 4.340 -0.004 0.000 0.204 141 Q C 2.419 178.419 176.000 0.001 0.000 0.984 141 Q CA 1.584 57.389 55.803 0.002 0.000 0.846 141 Q CB -0.437 28.303 28.738 0.002 0.000 0.902 141 Q HN 0.682 nan 8.270 nan 0.000 0.421 142 A N 0.334 123.155 122.820 0.001 0.000 1.972 142 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 142 A C 2.185 179.769 177.584 -0.001 0.000 1.169 142 A CA 1.895 53.931 52.037 -0.001 0.000 0.635 142 A CB -0.724 18.275 19.000 -0.002 0.000 0.810 142 A HN 0.338 nan 8.150 nan 0.000 0.446 143 T N -0.620 113.934 114.554 -0.000 0.000 2.851 143 T HA -0.053 4.294 4.350 -0.004 0.000 0.262 143 T C 1.880 176.581 174.700 0.001 0.000 1.043 143 T CA 1.259 63.359 62.100 -0.000 0.000 1.140 143 T CB -0.339 68.529 68.868 0.000 0.000 0.872 143 T HN 0.152 nan 8.240 nan 0.000 0.446 144 V N 1.990 121.905 119.914 0.002 0.000 2.287 144 V HA -0.221 3.897 4.120 -0.004 0.000 0.248 144 V C 2.911 179.006 176.094 0.002 0.000 1.053 144 V CA 1.877 64.178 62.300 0.002 0.000 1.027 144 V CB -1.234 30.590 31.823 0.002 0.000 0.646 144 V HN 0.535 nan 8.190 nan 0.000 0.447 145 A N -0.087 122.734 122.820 0.001 0.000 1.877 145 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 145 A C 2.453 180.038 177.584 0.002 0.000 1.186 145 A CA 2.187 54.224 52.037 0.001 0.000 0.620 145 A CB -0.906 18.094 19.000 0.000 0.000 0.822 145 A HN 0.584 nan 8.150 nan 0.000 0.443 146 A N -0.287 122.534 122.820 0.002 0.000 1.883 146 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 146 A C 2.214 179.803 177.584 0.007 0.000 1.186 146 A CA 1.643 53.682 52.037 0.003 0.000 0.624 146 A CB -0.639 18.362 19.000 0.001 0.000 0.822 146 A HN 0.481 nan 8.150 nan 0.000 0.444 147 L N -1.075 120.152 121.223 0.006 0.000 2.027 147 L HA -0.147 4.191 4.340 -0.004 0.000 0.206 147 L C 3.138 180.012 176.870 0.006 0.000 1.074 147 L CA 1.004 55.849 54.840 0.008 0.000 0.745 147 L CB -0.624 41.438 42.059 0.006 0.000 0.898 147 L HN 0.444 nan 8.230 nan 0.000 0.433 148 A N -0.131 122.692 122.820 0.004 0.000 1.902 148 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 148 A C 2.348 179.935 177.584 0.005 0.000 1.181 148 A CA 2.387 54.426 52.037 0.003 0.000 0.623 148 A CB -0.938 18.064 19.000 0.003 0.000 0.818 148 A HN 0.411 nan 8.150 nan 0.000 0.443 149 T N 0.344 114.901 114.554 0.006 0.000 2.821 149 T HA 0.026 4.374 4.350 -0.004 0.000 0.267 149 T C 2.203 176.909 174.700 0.010 0.000 1.046 149 T CA 1.428 63.533 62.100 0.008 0.000 1.139 149 T CB -0.452 68.420 68.868 0.007 0.000 0.871 149 T HN 0.594 nan 8.240 nan 0.000 0.454 150 A N 1.366 124.192 122.820 0.011 0.000 1.902 150 A HA 0.009 4.327 4.320 -0.004 0.000 0.217 150 A C 2.314 179.903 177.584 0.009 0.000 1.181 150 A CA 1.207 53.252 52.037 0.014 0.000 0.623 150 A CB -0.873 18.137 19.000 0.017 0.000 0.818 150 A HN 0.464 nan 8.150 nan 0.000 0.443 151 L N -0.936 120.290 121.223 0.004 0.000 2.056 151 L HA -0.153 4.184 4.340 -0.004 0.000 0.207 151 L C 2.827 179.696 176.870 -0.001 0.000 1.078 151 L CA 1.735 56.573 54.840 -0.004 0.000 0.749 151 L CB -0.876 41.180 42.059 -0.006 0.000 0.901 151 L HN 0.344 nan 8.230 nan 0.000 0.433 152 T N 0.331 114.888 114.554 0.005 0.000 2.684 152 T HA -0.193 4.155 4.350 -0.004 0.000 0.267 152 T C 1.951 176.664 174.700 0.021 0.000 1.036 152 T CA 1.370 63.478 62.100 0.012 0.000 1.148 152 T CB -0.273 68.601 68.868 0.011 0.000 0.863 152 T HN 0.183 nan 8.240 nan 0.000 0.436 153 L N 0.417 121.652 121.223 0.020 0.000 2.083 153 L HA -0.045 4.293 4.340 -0.004 0.000 0.209 153 L C 2.900 179.793 176.870 0.039 0.000 1.083 153 L CA 1.189 56.045 54.840 0.027 0.000 0.752 153 L CB -0.483 41.589 42.059 0.022 0.000 0.899 153 L HN 0.148 nan 8.230 nan 0.000 0.433 154 R N 0.349 120.866 120.500 0.027 0.000 2.096 154 R HA -0.238 4.100 4.340 -0.004 0.000 0.235 154 R C 2.174 178.506 176.300 0.054 0.000 1.127 154 R CA 1.898 58.016 56.100 0.029 0.000 0.968 154 R CB 0.000 30.296 30.300 -0.007 0.000 0.861 154 R HN 0.260 nan 8.270 nan 0.000 0.440 155 E N 0.590 120.812 120.200 0.036 0.000 2.112 155 E HA -0.086 4.262 4.350 -0.004 0.000 0.190 155 E C 2.017 178.753 176.600 0.226 0.000 0.979 155 E CA 0.976 57.429 56.400 0.087 0.000 0.814 155 E CB -0.216 29.500 29.700 0.025 0.000 0.762 155 E HN 0.389 nan 8.360 nan 0.000 0.460 156 L N 0.047 121.340 121.223 0.116 0.000 2.141 156 L HA -0.043 4.294 4.340 -0.004 0.000 0.209 156 L C 1.671 178.584 176.870 0.071 0.000 1.094 156 L CA 0.795 55.684 54.840 0.082 0.000 0.763 156 L CB -0.240 41.846 42.059 0.045 0.000 0.908 156 L HN 0.013 nan 8.230 nan 0.000 0.437 157 R N -0.241 120.317 120.500 0.096 0.000 2.571 157 R HA 0.453 4.791 4.340 -0.004 0.000 0.259 157 R C 0.222 176.561 176.300 0.064 0.000 1.226 157 R CA -0.297 55.843 56.100 0.066 0.000 1.157 157 R CB 0.210 30.547 30.300 0.063 0.000 1.220 157 R HN 0.043 nan 8.270 nan 0.000 0.605 158 A N 1.924 124.757 122.820 0.022 0.000 2.491 158 A HA 0.163 4.480 4.320 -0.004 0.000 0.261 158 A C -0.390 177.219 177.584 0.042 0.000 1.101 158 A CA 0.239 52.255 52.037 -0.035 0.000 0.772 158 A CB -0.350 18.639 19.000 -0.018 0.000 1.043 158 A HN 0.835 nan 8.150 nan 0.000 0.501 159 H N -0.025 119.045 119.070 -0.000 0.000 3.042 159 H HA 0.755 5.308 4.556 -0.004 0.000 0.346 159 H C -0.826 174.502 175.328 -0.000 0.000 1.294 159 H CA -0.174 55.873 56.048 -0.001 0.000 1.141 159 H CB 1.078 30.840 29.762 -0.000 0.000 1.872 159 H HN 0.865 nan 8.280 nan 0.000 0.541 160 S N 0.000 115.778 115.700 0.131 0.000 2.498 160 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 160 S CA 0.000 58.242 58.200 0.071 0.000 1.107 160 S CB 0.000 63.215 63.200 0.025 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517