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_D 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 40.795 40.800 -0.008 0.000 0.688 15 A N 2.037 124.856 122.820 -0.002 0.000 2.379 15 A HA 0.215 4.536 4.320 0.001 0.000 0.236 15 A C 1.892 179.478 177.584 0.003 0.000 1.272 15 A CA 0.672 52.709 52.037 0.001 0.000 0.886 15 A CB -0.259 18.744 19.000 0.005 0.000 0.962 15 A HN 0.561 nan 8.150 nan 0.000 0.504 16 S N -0.722 114.978 115.700 0.001 0.000 2.420 16 S HA -0.117 4.354 4.470 0.001 0.000 0.237 16 S C 1.669 176.271 174.600 0.003 0.000 1.023 16 S CA 1.575 59.777 58.200 0.003 0.000 0.991 16 S CB -0.585 62.615 63.200 0.000 0.000 0.792 16 S HN 0.669 nan 8.310 nan 0.000 0.488 17 G N 0.670 109.469 108.800 -0.000 0.000 2.986 17 G HA2 0.310 4.270 3.960 0.001 0.000 0.213 17 G HA3 0.310 4.270 3.960 0.001 0.000 0.213 17 G C 0.349 175.251 174.900 0.003 0.000 1.156 17 G CA 0.336 45.435 45.100 -0.002 0.000 0.763 17 G HN 0.668 nan 8.290 nan 0.000 0.547 18 V N 0.119 120.038 119.914 0.009 0.000 2.649 18 V HA 0.555 4.675 4.120 0.001 0.000 0.292 18 V C -0.298 175.820 176.094 0.039 0.000 1.055 18 V CA -1.106 61.206 62.300 0.020 0.000 1.023 18 V CB 0.860 32.694 31.823 0.019 0.000 0.992 18 V HN 0.231 nan 8.190 nan 0.000 0.480 19 R N 5.224 125.756 120.500 0.054 0.000 2.205 19 R HA 0.563 4.903 4.340 0.001 0.000 0.342 19 R C -0.814 175.607 176.300 0.201 0.000 1.058 19 R CA -0.483 55.681 56.100 0.106 0.000 0.904 19 R CB 1.165 31.477 30.300 0.020 0.000 1.089 19 R HN 0.750 nan 8.270 nan 0.000 0.471 20 L N 2.383 123.718 121.223 0.186 0.000 2.329 20 L HA 0.711 5.052 4.340 0.001 0.000 0.279 20 L C -0.934 175.913 176.870 -0.039 0.000 1.014 20 L CA -0.308 54.581 54.840 0.082 0.000 0.814 20 L CB 1.786 43.865 42.059 0.033 0.000 1.257 20 L HN 0.688 nan 8.230 nan 0.000 0.424 21 A N 5.839 128.513 122.820 -0.244 0.000 2.365 21 A HA 0.845 5.166 4.320 0.001 0.000 0.318 21 A C -1.068 176.401 177.584 -0.192 0.000 1.091 21 A CA -0.498 51.284 52.037 -0.425 0.000 0.763 21 A CB 0.949 19.419 19.000 -0.884 0.000 1.248 21 A HN 0.668 nan 8.150 nan 0.000 0.442 22 I N 1.869 122.355 120.570 -0.140 0.000 2.418 22 I HA 0.433 4.604 4.170 0.001 0.000 0.287 22 I C -0.716 175.363 176.117 -0.064 0.000 1.008 22 I CA -0.885 60.370 61.300 -0.076 0.000 1.104 22 I CB 1.992 39.966 38.000 -0.044 0.000 1.264 22 I HN 0.388 nan 8.210 nan 0.000 0.438 23 V N 6.543 126.428 119.914 -0.048 0.000 2.384 23 V HA 0.861 4.982 4.120 0.001 0.000 0.287 23 V C -0.385 175.703 176.094 -0.009 0.000 1.020 23 V CA -0.093 62.190 62.300 -0.029 0.000 0.850 23 V CB 1.375 33.181 31.823 -0.030 0.000 0.987 23 V HN 0.804 nan 8.190 nan 0.000 0.436 24 A N 4.806 127.629 122.820 0.004 0.000 2.343 24 A HA 0.752 5.072 4.320 0.001 0.000 0.308 24 A C -0.113 177.494 177.584 0.038 0.000 1.092 24 A CA -0.349 51.700 52.037 0.021 0.000 0.751 24 A CB 1.733 20.746 19.000 0.022 0.000 1.203 24 A HN 1.104 nan 8.150 nan 0.000 0.452 25 S N 1.198 116.930 115.700 0.054 0.000 2.564 25 S HA 0.311 4.782 4.470 0.001 0.000 0.278 25 S C 0.969 175.638 174.600 0.115 0.000 1.333 25 S CA 0.117 58.368 58.200 0.085 0.000 1.048 25 S CB 0.439 63.694 63.200 0.091 0.000 0.900 25 S HN 0.786 nan 8.310 nan 0.000 0.505 26 S N 3.932 119.709 115.700 0.128 0.000 2.556 26 S HA 0.117 4.588 4.470 0.001 0.000 0.216 26 S C 0.065 174.739 174.600 0.123 0.000 0.970 26 S CA -0.593 57.669 58.200 0.104 0.000 0.912 26 S CB -0.011 63.224 63.200 0.058 0.000 0.790 26 S HN 0.802 nan 8.310 nan 0.000 0.504 27 W N 4.718 125.997 121.300 -0.035 0.000 2.368 27 W HA 0.113 4.775 4.660 0.002 0.000 0.316 27 W C -0.360 176.087 176.519 -0.120 0.000 1.375 27 W CA 0.678 57.938 57.345 -0.143 0.000 1.261 27 W CB -0.359 29.016 29.460 -0.142 0.000 1.298 27 W HN 0.461 nan 8.180 nan 0.000 0.539 28 H N 2.886 122.014 119.070 0.097 0.000 3.025 28 H HA -0.144 4.412 4.556 0.001 0.000 0.350 28 H C 1.202 176.568 175.328 0.063 0.000 1.201 28 H CA 0.804 56.905 56.048 0.088 0.000 1.164 28 H CB -1.615 28.250 29.762 0.172 0.000 1.593 28 H HN 0.688 nan 8.280 nan 0.000 0.420 29 G N 1.489 110.336 108.800 0.078 0.000 2.418 29 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 29 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 29 G C 1.600 176.536 174.900 0.060 0.000 1.158 29 G CA 0.997 46.129 45.100 0.053 0.000 0.771 29 G HN 0.542 nan 8.290 nan 0.000 0.545 30 K N 0.256 120.692 120.400 0.059 0.000 2.032 30 K HA -0.037 4.284 4.320 0.001 0.000 0.209 30 K C 2.418 179.051 176.600 0.055 0.000 1.048 30 K CA 1.309 57.625 56.287 0.047 0.000 0.927 30 K CB -0.319 32.205 32.500 0.040 0.000 0.712 30 K HN 0.368 nan 8.250 nan 0.000 0.441 31 I N 1.001 121.618 120.570 0.079 0.000 2.252 31 I HA -0.307 3.863 4.170 0.001 0.000 0.245 31 I C 2.811 178.971 176.117 0.072 0.000 1.102 31 I CA 0.835 62.176 61.300 0.069 0.000 1.385 31 I CB -0.445 37.597 38.000 0.070 0.000 1.064 31 I HN 0.457 nan 8.210 nan 0.000 0.414 32 C N 1.494 120.851 119.300 0.095 0.000 2.398 32 C HA -0.231 4.229 4.460 0.001 0.000 0.276 32 C C 2.544 177.564 174.990 0.050 0.000 1.222 32 C CA 1.710 60.775 59.018 0.078 0.000 1.746 32 C CB -1.022 26.770 27.740 0.087 0.000 2.039 32 C HN 0.498 nan 8.230 nan 0.000 0.470 33 D N 0.564 120.990 120.400 0.043 0.000 2.123 33 D HA -0.082 4.559 4.640 0.001 0.000 0.196 33 D C 2.407 178.722 176.300 0.025 0.000 0.992 33 D CA 1.788 55.805 54.000 0.029 0.000 0.833 33 D CB -0.594 40.220 40.800 0.024 0.000 0.954 33 D HN 0.657 nan 8.370 nan 0.000 0.455 34 A N 0.672 123.509 122.820 0.028 0.000 1.877 34 A HA -0.112 4.208 4.320 0.001 0.000 0.216 34 A C 2.418 180.014 177.584 0.020 0.000 1.186 34 A CA 0.905 52.956 52.037 0.022 0.000 0.620 34 A CB -0.803 18.210 19.000 0.022 0.000 0.822 34 A HN 0.200 nan 8.150 nan 0.000 0.443 35 L N -1.096 120.142 121.223 0.026 0.000 2.046 35 L HA -0.181 4.160 4.340 0.001 0.000 0.208 35 L C 2.565 179.445 176.870 0.017 0.000 1.077 35 L CA 1.187 56.040 54.840 0.022 0.000 0.747 35 L CB -0.559 41.517 42.059 0.029 0.000 0.896 35 L HN 0.449 nan 8.230 nan 0.000 0.432 36 L N 0.299 121.533 121.223 0.019 0.000 2.056 36 L HA -0.228 4.112 4.340 0.001 0.000 0.207 36 L C 2.029 178.905 176.870 0.010 0.000 1.078 36 L CA 1.960 56.808 54.840 0.013 0.000 0.749 36 L CB -0.638 41.429 42.059 0.015 0.000 0.901 36 L HN 0.218 nan 8.230 nan 0.000 0.433 37 D N -0.965 119.442 120.400 0.011 0.000 2.104 37 D HA -0.160 4.480 4.640 0.001 0.000 0.194 37 D C 2.177 178.482 176.300 0.008 0.000 0.994 37 D CA 1.510 55.515 54.000 0.009 0.000 0.830 37 D CB -0.445 40.361 40.800 0.010 0.000 0.959 37 D HN 0.407 nan 8.370 nan 0.000 0.452 38 G N 0.020 108.825 108.800 0.008 0.000 2.446 38 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 38 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 38 G C 1.714 176.618 174.900 0.005 0.000 1.168 38 G CA 1.288 46.392 45.100 0.007 0.000 0.771 38 G HN 0.443 nan 8.290 nan 0.000 0.551 39 A N 0.707 123.530 122.820 0.005 0.000 1.877 39 A HA 0.009 4.330 4.320 0.001 0.000 0.216 39 A C 2.447 180.032 177.584 0.002 0.000 1.186 39 A CA 1.628 53.666 52.037 0.002 0.000 0.620 39 A CB -0.395 18.605 19.000 0.000 0.000 0.822 39 A HN 0.349 nan 8.150 nan 0.000 0.443 40 R N -0.325 120.177 120.500 0.003 0.000 2.096 40 R HA -0.104 4.237 4.340 0.001 0.000 0.235 40 R C 2.226 178.529 176.300 0.004 0.000 1.127 40 R CA 1.637 57.739 56.100 0.003 0.000 0.968 40 R CB -0.258 30.044 30.300 0.004 0.000 0.861 40 R HN 0.506 nan 8.270 nan 0.000 0.440 41 K N 0.120 120.523 120.400 0.004 0.000 2.057 41 K HA -0.103 4.218 4.320 0.001 0.000 0.207 41 K C 2.078 178.681 176.600 0.004 0.000 1.049 41 K CA 1.344 57.634 56.287 0.004 0.000 0.931 41 K CB -0.114 32.389 32.500 0.004 0.000 0.714 41 K HN -0.015 nan 8.250 nan 0.000 0.440 42 V N 1.410 121.326 119.914 0.004 0.000 2.287 42 V HA -0.292 3.829 4.120 0.001 0.000 0.248 42 V C 2.357 178.453 176.094 0.004 0.000 1.053 42 V CA 2.124 64.426 62.300 0.003 0.000 1.027 42 V CB -0.739 31.086 31.823 0.003 0.000 0.646 42 V HN 0.386 nan 8.190 nan 0.000 0.447 43 A N -0.017 122.805 122.820 0.004 0.000 1.883 43 A HA -0.169 4.152 4.320 0.001 0.000 0.217 43 A C 2.426 180.014 177.584 0.006 0.000 1.186 43 A CA 2.334 54.374 52.037 0.005 0.000 0.624 43 A CB -0.891 18.113 19.000 0.005 0.000 0.822 43 A HN 0.598 nan 8.150 nan 0.000 0.444 44 A N -0.602 122.221 122.820 0.006 0.000 1.933 44 A HA 0.127 4.448 4.320 0.001 0.000 0.218 44 A C 2.411 179.997 177.584 0.004 0.000 1.175 44 A CA 1.895 53.935 52.037 0.005 0.000 0.628 44 A CB -1.383 17.620 19.000 0.005 0.000 0.814 44 A HN 0.786 nan 8.150 nan 0.000 0.444 45 G N -1.206 107.596 108.800 0.004 0.000 2.432 45 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 45 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 45 G C 1.288 176.190 174.900 0.003 0.000 1.135 45 G CA 1.330 46.432 45.100 0.003 0.000 0.767 45 G HN 0.530 nan 8.290 nan 0.000 0.550 46 C N 0.443 119.745 119.300 0.003 0.000 2.613 46 C HA 0.520 4.981 4.460 0.001 0.000 0.273 46 C C 2.081 177.073 174.990 0.003 0.000 1.304 46 C CA 0.064 59.084 59.018 0.003 0.000 1.702 46 C CB -0.955 26.787 27.740 0.004 0.000 1.792 46 C HN 0.812 nan 8.230 nan 0.000 0.588 47 G N 0.394 109.196 108.800 0.004 0.000 2.163 47 G HA2 -0.187 3.774 3.960 0.001 0.000 0.213 47 G HA3 -0.187 3.774 3.960 0.001 0.000 0.213 47 G C -0.103 174.801 174.900 0.007 0.000 0.991 47 G CA -0.395 44.708 45.100 0.004 0.000 0.653 47 G HN 0.487 nan 8.290 nan 0.000 0.518 48 L N 1.433 122.661 121.223 0.009 0.000 2.313 48 L HA 0.419 4.760 4.340 0.001 0.000 0.273 48 L C 0.319 177.197 176.870 0.012 0.000 1.028 48 L CA -0.859 53.989 54.840 0.013 0.000 0.871 48 L CB 1.112 43.181 42.059 0.016 0.000 1.242 48 L HN -0.051 nan 8.230 nan 0.000 0.434 49 D N 0.727 121.134 120.400 0.012 0.000 2.323 49 D HA -0.014 4.627 4.640 0.001 0.000 0.209 49 D C 0.042 176.350 176.300 0.013 0.000 0.973 49 D CA 1.010 55.016 54.000 0.010 0.000 0.874 49 D CB 0.700 41.505 40.800 0.009 0.000 0.930 49 D HN 0.509 nan 8.370 nan 0.000 0.521 50 D N 1.573 121.984 120.400 0.017 0.000 2.772 50 D HA 0.148 4.789 4.640 0.001 0.000 0.326 50 D C -2.157 174.162 176.300 0.031 0.000 1.207 50 D CA -0.839 53.173 54.000 0.021 0.000 0.777 50 D CB 1.638 42.451 40.800 0.021 0.000 1.169 50 D HN 0.142 nan 8.370 nan 0.000 0.506 51 P HA 0.079 nan 4.420 nan 0.000 0.272 51 P C 0.108 177.421 177.300 0.020 0.000 1.230 51 P CA -0.075 63.042 63.100 0.027 0.000 0.788 51 P CB 0.845 32.547 31.700 0.004 0.000 0.949 52 T N 1.022 115.587 114.554 0.017 0.000 2.769 52 T HA 0.237 4.588 4.350 0.001 0.000 0.293 52 T C 0.181 174.842 174.700 -0.066 0.000 0.931 52 T CA -0.090 62.005 62.100 -0.007 0.000 1.139 52 T CB -0.058 68.807 68.868 -0.005 0.000 0.881 52 T HN 0.117 nan 8.240 nan 0.000 0.532 53 V N 5.023 124.920 119.914 -0.029 0.000 2.448 53 V HA 0.507 4.628 4.120 0.001 0.000 0.295 53 V C -0.172 175.910 176.094 -0.020 0.000 1.025 53 V CA -0.723 61.559 62.300 -0.030 0.000 0.859 53 V CB 1.861 33.677 31.823 -0.013 0.000 0.988 53 V HN 0.658 nan 8.190 nan 0.000 0.431 54 V N 5.527 125.426 119.914 -0.025 0.000 2.588 54 V HA 0.612 4.732 4.120 0.001 0.000 0.304 54 V C -0.350 175.743 176.094 -0.003 0.000 1.042 54 V CA -0.931 61.362 62.300 -0.011 0.000 0.877 54 V CB 2.192 34.005 31.823 -0.016 0.000 0.996 54 V HN 0.752 nan 8.190 nan 0.000 0.425 55 R N 3.098 123.602 120.500 0.007 0.000 2.368 55 R HA 0.724 5.065 4.340 0.001 0.000 0.302 55 R C -0.387 175.927 176.300 0.022 0.000 1.002 55 R CA -0.406 55.704 56.100 0.017 0.000 0.929 55 R CB 1.740 32.052 30.300 0.019 0.000 1.073 55 R HN 0.681 nan 8.270 nan 0.000 0.464 56 V N -0.117 119.816 119.914 0.032 0.000 3.113 56 V HA 0.447 4.568 4.120 0.001 0.000 0.316 56 V C 1.147 177.280 176.094 0.066 0.000 1.125 56 V CA -0.935 61.389 62.300 0.040 0.000 1.026 56 V CB 1.778 33.619 31.823 0.031 0.000 1.080 56 V HN 0.643 nan 8.190 nan 0.000 0.444 57 L N 1.088 122.360 121.223 0.082 0.000 2.068 57 L HA 0.424 4.764 4.340 0.001 0.000 0.204 57 L C 1.329 178.329 176.870 0.217 0.000 1.076 57 L CA 1.605 56.525 54.840 0.133 0.000 0.753 57 L CB -0.284 41.852 42.059 0.127 0.000 0.910 57 L HN 0.956 nan 8.230 nan 0.000 0.439 58 G N -2.669 106.220 108.800 0.148 0.000 2.658 58 G HA2 0.491 4.451 3.960 0.001 0.000 0.292 58 G HA3 0.491 4.451 3.960 0.001 0.000 0.292 58 G C 0.379 175.276 174.900 -0.005 0.000 1.320 58 G CA 0.123 45.273 45.100 0.083 0.000 0.933 58 G HN 0.024 nan 8.290 nan 0.000 0.476 59 A N 0.017 122.790 122.820 -0.078 0.000 1.972 59 A HA 0.005 4.325 4.320 0.001 0.000 0.219 59 A C 2.224 179.763 177.584 -0.076 0.000 1.169 59 A CA 1.291 53.284 52.037 -0.074 0.000 0.635 59 A CB -0.488 18.445 19.000 -0.111 0.000 0.810 59 A HN 0.595 nan 8.150 nan 0.000 0.446 60 I N -0.501 120.012 120.570 -0.096 0.000 2.335 60 I HA -0.230 3.941 4.170 0.001 0.000 0.251 60 I C 1.962 178.056 176.117 -0.039 0.000 1.129 60 I CA 1.345 62.601 61.300 -0.073 0.000 1.402 60 I CB -0.221 37.734 38.000 -0.076 0.000 1.069 60 I HN 0.277 nan 8.210 nan 0.000 0.424 61 E N 0.486 120.673 120.200 -0.022 0.000 2.427 61 E HA -0.033 4.318 4.350 0.001 0.000 0.196 61 E C 1.983 178.579 176.600 -0.006 0.000 1.028 61 E CA 0.462 56.860 56.400 -0.005 0.000 0.864 61 E CB -0.095 29.613 29.700 0.014 0.000 0.813 61 E HN 0.477 nan 8.360 nan 0.000 0.514 62 I N 0.999 121.561 120.570 -0.014 0.000 2.142 62 I HA -0.194 3.977 4.170 0.001 0.000 0.240 62 I C -0.765 175.344 176.117 -0.014 0.000 1.078 62 I CA 1.105 62.397 61.300 -0.013 0.000 1.343 62 I CB -1.216 36.773 38.000 -0.018 0.000 1.046 62 I HN 0.102 nan 8.210 nan 0.000 0.405 63 P HA -0.166 nan 4.420 nan 0.000 0.215 63 P C 1.999 179.294 177.300 -0.009 0.000 1.153 63 P CA 1.155 64.246 63.100 -0.016 0.000 0.853 63 P CB 0.028 31.716 31.700 -0.021 0.000 0.788 64 V N -0.532 119.378 119.914 -0.007 0.000 2.515 64 V HA -0.165 3.956 4.120 0.001 0.000 0.250 64 V C 2.074 178.170 176.094 0.002 0.000 1.058 64 V CA 1.749 64.048 62.300 -0.001 0.000 1.064 64 V CB -0.736 31.087 31.823 -0.000 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.148 120.062 119.914 0.001 0.000 2.488 65 V HA -0.060 4.061 4.120 0.001 0.000 0.246 65 V C 2.742 178.835 176.094 -0.001 0.000 1.046 65 V CA 1.568 63.870 62.300 0.002 0.000 1.053 65 V CB -0.843 30.981 31.823 0.001 0.000 0.679 65 V HN 0.604 nan 8.190 nan 0.000 0.458 66 A N -0.432 122.384 122.820 -0.007 0.000 1.940 66 A HA -0.334 3.987 4.320 0.001 0.000 0.219 66 A C 2.246 179.833 177.584 0.005 0.000 1.176 66 A CA 2.271 54.303 52.037 -0.009 0.000 0.631 66 A CB -0.554 18.439 19.000 -0.012 0.000 0.814 66 A HN 0.606 nan 8.150 nan 0.000 0.446 67 Q N -0.762 119.042 119.800 0.007 0.000 2.084 67 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 67 Q C 2.032 178.047 176.000 0.024 0.000 0.978 67 Q CA 2.002 57.813 55.803 0.013 0.000 0.844 67 Q CB -0.151 28.592 28.738 0.008 0.000 0.898 67 Q HN 0.655 nan 8.270 nan 0.000 0.426 68 E N 0.443 120.657 120.200 0.024 0.000 2.072 68 E HA -0.146 4.204 4.350 0.001 0.000 0.191 68 E C 1.938 178.576 176.600 0.064 0.000 0.985 68 E CA 1.224 57.645 56.400 0.036 0.000 0.801 68 E CB -0.337 29.381 29.700 0.030 0.000 0.750 68 E HN 0.470 nan 8.360 nan 0.000 0.452 69 L N -0.060 121.201 121.223 0.064 0.000 2.131 69 L HA -0.096 4.245 4.340 0.001 0.000 0.210 69 L C 2.443 179.435 176.870 0.204 0.000 1.092 69 L CA 1.016 55.930 54.840 0.123 0.000 0.759 69 L CB -0.530 41.513 42.059 -0.027 0.000 0.903 69 L HN 0.206 nan 8.230 nan 0.000 0.435 70 A N 0.040 122.920 122.820 0.101 0.000 2.070 70 A HA -0.184 4.136 4.320 0.001 0.000 0.220 70 A C 2.312 179.943 177.584 0.079 0.000 1.159 70 A CA 1.204 53.294 52.037 0.089 0.000 0.656 70 A CB -0.469 18.559 19.000 0.046 0.000 0.800 70 A HN 0.359 nan 8.150 nan 0.000 0.453 71 R N -0.951 119.590 120.500 0.068 0.000 2.237 71 R HA -0.020 4.321 4.340 0.001 0.000 0.219 71 R C 1.339 177.643 176.300 0.007 0.000 1.080 71 R CA 1.294 57.414 56.100 0.034 0.000 0.995 71 R CB -0.195 30.121 30.300 0.027 0.000 0.875 71 R HN 0.675 nan 8.270 nan 0.000 0.462 72 N N -0.655 118.049 118.700 0.007 0.000 2.143 72 N HA 0.027 4.767 4.740 0.001 0.000 0.229 72 N C -0.940 174.304 175.510 -0.443 0.000 1.294 72 N CA -0.083 52.862 53.050 -0.175 0.000 0.883 72 N CB 0.634 39.000 38.487 -0.202 0.000 1.148 72 N HN 0.111 nan 8.380 nan 0.000 0.511 73 H N -1.082 117.990 119.070 0.003 0.000 2.928 73 H HA 0.286 4.843 4.556 0.001 0.000 0.371 73 H C -0.389 174.941 175.328 0.003 0.000 1.186 73 H CA -0.636 55.413 56.048 0.003 0.000 1.134 73 H CB 1.518 31.281 29.762 0.003 0.000 1.824 73 H HN -0.075 nan 8.280 nan 0.000 0.554 74 D N 0.191 120.665 120.400 0.124 0.000 2.354 74 D HA 0.293 4.934 4.640 0.001 0.000 0.209 74 D C 0.003 176.342 176.300 0.065 0.000 1.015 74 D CA 0.588 54.629 54.000 0.068 0.000 0.867 74 D CB 0.704 41.531 40.800 0.044 0.000 0.933 74 D HN 0.500 nan 8.370 nan 0.000 0.520 75 A N 0.120 122.989 122.820 0.082 0.000 2.589 75 A HA 0.554 4.875 4.320 0.001 0.000 0.296 75 A C -1.341 176.255 177.584 0.020 0.000 1.062 75 A CA -0.569 51.493 52.037 0.042 0.000 0.686 75 A CB 1.636 20.652 19.000 0.027 0.000 1.282 75 A HN -0.109 nan 8.150 nan 0.000 0.404 76 V N 1.408 121.320 119.914 -0.003 0.000 2.588 76 V HA 0.579 4.700 4.120 0.001 0.000 0.304 76 V C -0.517 175.559 176.094 -0.029 0.000 1.042 76 V CA -0.661 61.616 62.300 -0.039 0.000 0.877 76 V CB 1.801 33.602 31.823 -0.037 0.000 0.996 76 V HN 0.748 nan 8.190 nan 0.000 0.425 77 V N 3.645 123.536 119.914 -0.038 0.000 2.370 77 V HA 0.718 4.839 4.120 0.001 0.000 0.283 77 V C 0.453 176.532 176.094 -0.025 0.000 1.023 77 V CA -0.459 61.827 62.300 -0.025 0.000 0.857 77 V CB 1.631 33.442 31.823 -0.021 0.000 0.985 77 V HN 1.005 nan 8.190 nan 0.000 0.443 78 A N 7.112 129.921 122.820 -0.018 0.000 2.260 78 A HA 0.829 5.150 4.320 0.001 0.000 0.308 78 A C -0.665 176.915 177.584 -0.006 0.000 1.254 78 A CA -0.342 51.686 52.037 -0.014 0.000 0.874 78 A CB 0.229 19.219 19.000 -0.017 0.000 1.153 78 A HN 0.801 nan 8.150 nan 0.000 0.527 79 L N 2.526 123.750 121.223 0.002 0.000 2.362 79 L HA 0.886 5.227 4.340 0.001 0.000 0.271 79 L C 0.575 177.463 176.870 0.030 0.000 1.002 79 L CA -0.390 54.459 54.840 0.015 0.000 0.818 79 L CB 2.350 44.419 42.059 0.017 0.000 1.298 79 L HN 0.962 nan 8.230 nan 0.000 0.420 80 G N 1.307 110.132 108.800 0.043 0.000 2.315 80 G HA2 0.492 4.453 3.960 0.001 0.000 0.294 80 G HA3 0.492 4.453 3.960 0.001 0.000 0.294 80 G C -2.103 172.849 174.900 0.088 0.000 1.300 80 G CA -0.506 44.639 45.100 0.075 0.000 0.843 80 G HN 0.340 nan 8.290 nan 0.000 0.527 81 V N -0.289 119.713 119.914 0.146 0.000 2.655 81 V HA 0.618 4.739 4.120 0.001 0.000 0.301 81 V C -0.504 175.720 176.094 0.218 0.000 1.082 81 V CA -0.732 61.662 62.300 0.157 0.000 0.899 81 V CB 1.521 33.447 31.823 0.171 0.000 1.014 81 V HN 0.862 nan 8.190 nan 0.000 0.429 82 V N 5.928 125.923 119.914 0.136 0.000 2.409 82 V HA 0.573 4.694 4.120 0.001 0.000 0.291 82 V C -0.307 175.979 176.094 0.320 0.000 1.020 82 V CA -0.364 62.034 62.300 0.163 0.000 0.848 82 V CB 1.734 33.528 31.823 -0.048 0.000 0.990 82 V HN 0.735 nan 8.190 nan 0.000 0.430 83 I N 4.328 125.094 120.570 0.326 0.000 2.406 83 I HA 0.495 4.666 4.170 0.001 0.000 0.290 83 I C 0.491 176.724 176.117 0.194 0.000 0.999 83 I CA -0.628 60.785 61.300 0.188 0.000 1.124 83 I CB 1.638 39.629 38.000 -0.015 0.000 1.289 83 I HN 0.568 nan 8.210 nan 0.000 0.441 84 R N 3.751 124.129 120.500 -0.203 0.000 2.623 84 R HA 0.274 4.615 4.340 0.001 0.000 0.271 84 R C 0.270 176.531 176.300 -0.065 0.000 1.043 84 R CA 0.389 56.267 56.100 -0.370 0.000 1.083 84 R CB 0.652 30.425 30.300 -0.878 0.000 0.974 84 R HN 0.901 nan 8.270 nan 0.000 0.436 85 G N 1.020 109.844 108.800 0.040 0.000 3.099 85 G HA2 0.040 4.000 3.960 0.001 0.000 0.151 85 G HA3 0.040 4.000 3.960 0.001 0.000 0.151 85 G C -0.116 174.808 174.900 0.040 0.000 1.265 85 G CA -0.231 44.913 45.100 0.073 0.000 0.981 85 G HN 0.544 nan 8.290 nan 0.000 0.601 86 Q N -0.286 119.552 119.800 0.062 0.000 2.396 86 Q HA 0.145 4.486 4.340 0.001 0.000 0.209 86 Q C 1.353 177.389 176.000 0.060 0.000 0.906 86 Q CA 0.609 56.439 55.803 0.046 0.000 0.927 86 Q CB 0.307 29.070 28.738 0.042 0.000 1.069 86 Q HN 0.622 nan 8.270 nan 0.000 0.523 87 T N -2.719 111.893 114.554 0.096 0.000 2.938 87 T HA 0.444 4.795 4.350 0.001 0.000 0.285 87 T C -2.083 172.717 174.700 0.167 0.000 1.028 87 T CA -1.883 60.291 62.100 0.123 0.000 1.005 87 T CB 1.639 70.587 68.868 0.133 0.000 1.157 87 T HN -0.249 nan 8.240 nan 0.000 0.550 88 P HA 0.071 nan 4.420 nan 0.000 0.239 88 P C 0.910 178.387 177.300 0.295 0.000 1.184 88 P CA 0.571 63.805 63.100 0.223 0.000 0.760 88 P CB -0.237 31.644 31.700 0.302 0.000 0.884 89 H N -0.958 118.247 119.070 0.225 0.000 2.352 89 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 89 H C 1.667 177.093 175.328 0.163 0.000 1.097 89 H CA 1.507 57.691 56.048 0.227 0.000 1.311 89 H CB -0.865 28.980 29.762 0.138 0.000 1.377 89 H HN 0.080 nan 8.280 nan 0.000 0.504 90 F N 1.289 121.261 119.950 0.036 0.000 2.115 90 F HA -0.317 4.210 4.527 0.000 0.000 0.300 90 F C 1.856 177.555 175.800 -0.169 0.000 1.092 90 F CA 2.145 60.108 58.000 -0.063 0.000 1.245 90 F CB -0.275 38.709 39.000 -0.027 0.000 0.995 90 F HN 0.198 nan 8.300 nan 0.000 0.481 91 D N -0.601 119.713 120.400 -0.143 0.000 2.117 91 D HA -0.212 4.429 4.640 0.001 0.000 0.197 91 D C 2.069 178.005 176.300 -0.608 0.000 0.987 91 D CA 1.897 55.638 54.000 -0.432 0.000 0.829 91 D CB -0.726 39.723 40.800 -0.584 0.000 0.961 91 D HN 0.415 nan 8.370 nan 0.000 0.460 92 Y N 0.429 120.593 120.300 -0.226 0.000 2.314 92 Y HA -0.049 4.502 4.550 0.002 0.000 0.293 92 Y C 2.511 178.217 175.900 -0.324 0.000 1.129 92 Y CA 0.150 58.098 58.100 -0.254 0.000 1.201 92 Y CB -0.709 37.607 38.460 -0.240 0.000 0.999 92 Y HN -0.174 nan 8.280 nan 0.000 0.541 93 V N -1.277 118.438 119.914 -0.332 0.000 2.295 93 V HA -0.338 3.783 4.120 0.001 0.000 0.246 93 V C 2.333 178.237 176.094 -0.317 0.000 1.049 93 V CA 1.822 63.925 62.300 -0.329 0.000 1.024 93 V CB -0.988 30.620 31.823 -0.358 0.000 0.648 93 V HN 0.526 nan 8.190 nan 0.000 0.447 94 C N -0.016 119.012 119.300 -0.453 0.000 2.429 94 C HA -0.148 4.313 4.460 0.001 0.000 0.277 94 C C 2.530 177.364 174.990 -0.260 0.000 1.262 94 C CA 0.800 59.567 59.018 -0.417 0.000 1.733 94 C CB -1.106 26.261 27.740 -0.622 0.000 2.010 94 C HN 0.598 nan 8.230 nan 0.000 0.483 95 D N 1.015 121.274 120.400 -0.235 0.000 2.123 95 D HA -0.090 4.551 4.640 0.001 0.000 0.196 95 D C 2.308 178.551 176.300 -0.096 0.000 0.992 95 D CA 1.754 55.671 54.000 -0.138 0.000 0.833 95 D CB -0.542 40.202 40.800 -0.094 0.000 0.954 95 D HN 0.495 nan 8.370 nan 0.000 0.455 96 A N 0.579 123.341 122.820 -0.097 0.000 1.877 96 A HA -0.155 4.166 4.320 0.001 0.000 0.216 96 A C 2.561 180.098 177.584 -0.078 0.000 1.186 96 A CA 1.478 53.470 52.037 -0.074 0.000 0.620 96 A CB -0.838 18.114 19.000 -0.079 0.000 0.822 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.217 119.634 119.914 -0.105 0.000 2.287 97 V HA -0.249 3.872 4.120 0.001 0.000 0.248 97 V C 2.756 178.806 176.094 -0.073 0.000 1.053 97 V CA 2.535 64.781 62.300 -0.090 0.000 1.027 97 V CB -1.370 30.386 31.823 -0.111 0.000 0.646 97 V HN 0.619 nan 8.190 nan 0.000 0.447 98 T N -0.555 113.949 114.554 -0.083 0.000 2.674 98 T HA -0.267 4.084 4.350 0.001 0.000 0.265 98 T C 1.955 176.627 174.700 -0.047 0.000 1.039 98 T CA 1.817 63.878 62.100 -0.065 0.000 1.150 98 T CB -0.280 68.544 68.868 -0.073 0.000 0.864 98 T HN 0.543 nan 8.240 nan 0.000 0.427 99 Q N 0.142 119.914 119.800 -0.046 0.000 2.084 99 Q HA -0.022 4.318 4.340 0.001 0.000 0.202 99 Q C 2.738 178.721 176.000 -0.028 0.000 0.978 99 Q CA 1.367 57.150 55.803 -0.032 0.000 0.844 99 Q CB -0.437 28.285 28.738 -0.028 0.000 0.898 99 Q HN 0.598 nan 8.270 nan 0.000 0.426 100 G N 0.821 109.601 108.800 -0.033 0.000 2.414 100 G HA2 -0.200 3.761 3.960 0.001 0.000 0.215 100 G HA3 -0.200 3.761 3.960 0.001 0.000 0.215 100 G C 1.393 176.279 174.900 -0.023 0.000 1.188 100 G CA 0.452 45.536 45.100 -0.027 0.000 0.783 100 G HN 0.163 nan 8.290 nan 0.000 0.537 101 L N 0.528 121.734 121.223 -0.027 0.000 2.093 101 L HA -0.064 4.276 4.340 0.001 0.000 0.208 101 L C 3.153 180.013 176.870 -0.017 0.000 1.085 101 L CA 1.417 56.244 54.840 -0.022 0.000 0.755 101 L CB -0.866 41.177 42.059 -0.025 0.000 0.904 101 L HN 0.179 nan 8.230 nan 0.000 0.435 102 T N -0.625 113.917 114.554 -0.019 0.000 2.708 102 T HA -0.236 4.115 4.350 0.001 0.000 0.266 102 T C 1.998 176.692 174.700 -0.011 0.000 1.037 102 T CA 1.499 63.590 62.100 -0.015 0.000 1.146 102 T CB -0.225 68.633 68.868 -0.017 0.000 0.865 102 T HN 0.276 nan 8.240 nan 0.000 0.435 103 R N 0.665 121.158 120.500 -0.012 0.000 2.083 103 R HA -0.102 4.239 4.340 0.001 0.000 0.237 103 R C 2.299 178.596 176.300 -0.005 0.000 1.137 103 R CA 1.408 57.503 56.100 -0.008 0.000 0.951 103 R CB -0.615 29.679 30.300 -0.009 0.000 0.851 103 R HN 0.230 nan 8.270 nan 0.000 0.434 104 V N 1.126 121.037 119.914 -0.006 0.000 2.343 104 V HA -0.258 3.862 4.120 0.001 0.000 0.247 104 V C 2.505 178.600 176.094 0.001 0.000 1.051 104 V CA 2.010 64.309 62.300 -0.002 0.000 1.036 104 V CB -0.423 31.399 31.823 -0.003 0.000 0.654 104 V HN 0.648 nan 8.190 nan 0.000 0.451 105 S N 0.301 116.000 115.700 -0.001 0.000 2.370 105 S HA -0.170 4.301 4.470 0.001 0.000 0.226 105 S C 1.945 176.547 174.600 0.003 0.000 1.033 105 S CA 1.716 59.917 58.200 0.002 0.000 1.011 105 S CB -0.612 62.587 63.200 -0.001 0.000 0.852 105 S HN 0.525 nan 8.310 nan 0.000 0.457 106 L N 0.989 122.212 121.223 0.001 0.000 2.209 106 L HA 0.035 4.376 4.340 0.001 0.000 0.207 106 L C 2.305 179.176 176.870 0.002 0.000 1.094 106 L CA 1.044 55.884 54.840 0.001 0.000 0.790 106 L CB -0.615 41.443 42.059 -0.001 0.000 0.932 106 L HN 0.211 nan 8.230 nan 0.000 0.447 107 D N 0.007 120.409 120.400 0.002 0.000 2.117 107 D HA -0.150 4.491 4.640 0.001 0.000 0.197 107 D C 2.263 178.566 176.300 0.006 0.000 0.987 107 D CA 1.791 55.793 54.000 0.003 0.000 0.829 107 D CB 0.029 40.830 40.800 0.003 0.000 0.961 107 D HN 0.299 nan 8.370 nan 0.000 0.460 108 S N -1.212 114.493 115.700 0.008 0.000 2.556 108 S HA 0.100 4.570 4.470 0.001 0.000 0.216 108 S C 0.700 175.307 174.600 0.013 0.000 0.970 108 S CA 0.108 58.315 58.200 0.012 0.000 0.912 108 S CB 0.247 63.457 63.200 0.017 0.000 0.790 108 S HN -0.025 nan 8.310 nan 0.000 0.504 109 S N 1.012 116.718 115.700 0.010 0.000 3.549 109 S HA -0.126 4.345 4.470 0.001 0.000 0.366 109 S C -0.080 174.528 174.600 0.014 0.000 1.012 109 S CA 1.024 59.230 58.200 0.011 0.000 1.141 109 S CB -2.250 60.956 63.200 0.010 0.000 0.910 109 S HN 0.785 nan 8.310 nan 0.000 0.471 110 T N 2.250 116.813 114.554 0.015 0.000 2.861 110 T HA 0.524 4.875 4.350 0.001 0.000 0.287 110 T C -2.851 171.858 174.700 0.015 0.000 1.003 110 T CA -1.534 60.578 62.100 0.020 0.000 0.977 110 T CB 1.961 70.846 68.868 0.029 0.000 0.996 110 T HN -0.178 nan 8.240 nan 0.000 0.448 111 P HA 0.230 nan 4.420 nan 0.000 0.267 111 P C -0.764 176.540 177.300 0.006 0.000 1.205 111 P CA -0.300 62.805 63.100 0.009 0.000 0.765 111 P CB 0.252 31.958 31.700 0.010 0.000 0.828 112 I N 2.515 123.086 120.570 0.001 0.000 2.464 112 I HA 0.330 4.501 4.170 0.001 0.000 0.277 112 I C 0.465 176.577 176.117 -0.007 0.000 1.040 112 I CA -1.212 60.086 61.300 -0.004 0.000 1.153 112 I CB 0.683 38.680 38.000 -0.006 0.000 1.274 112 I HN 0.276 nan 8.210 nan 0.000 0.469 113 A N 5.604 128.419 122.820 -0.008 0.000 2.450 113 A HA 0.221 4.542 4.320 0.001 0.000 0.255 113 A C 0.452 178.030 177.584 -0.010 0.000 1.096 113 A CA -0.229 51.803 52.037 -0.007 0.000 0.778 113 A CB 0.124 19.120 19.000 -0.006 0.000 1.031 113 A HN 0.688 nan 8.150 nan 0.000 0.494 114 N N 2.402 121.096 118.700 -0.010 0.000 2.521 114 N HA 0.236 4.977 4.740 0.001 0.000 0.236 114 N C 0.489 175.994 175.510 -0.008 0.000 1.067 114 N CA 0.381 53.423 53.050 -0.013 0.000 0.939 114 N CB 0.916 39.392 38.487 -0.018 0.000 1.201 114 N HN 0.659 nan 8.380 nan 0.000 0.511 115 G N 2.339 111.136 108.800 -0.005 0.000 3.820 115 G HA2 0.184 4.145 3.960 0.001 0.000 0.293 115 G HA3 0.184 4.145 3.960 0.001 0.000 0.293 115 G C -0.131 174.772 174.900 0.005 0.000 1.152 115 G CA -0.192 44.909 45.100 0.001 0.000 0.921 115 G HN 0.369 nan 8.290 nan 0.000 0.544 116 V N 2.140 122.053 119.914 -0.002 0.000 2.334 116 V HA 0.277 4.398 4.120 0.001 0.000 0.267 116 V C 0.503 176.599 176.094 0.005 0.000 1.040 116 V CA -0.647 61.654 62.300 0.000 0.000 0.866 116 V CB 1.049 32.859 31.823 -0.022 0.000 1.019 116 V HN 0.232 nan 8.190 nan 0.000 0.468 117 L N 4.988 126.226 121.223 0.024 0.000 2.456 117 L HA 0.362 4.703 4.340 0.001 0.000 0.272 117 L C 0.663 177.566 176.870 0.054 0.000 1.189 117 L CA 0.220 55.080 54.840 0.034 0.000 0.846 117 L CB 1.037 43.118 42.059 0.036 0.000 1.111 117 L HN 0.795 nan 8.230 nan 0.000 0.475 118 T N -1.484 113.120 114.554 0.083 0.000 3.009 118 T HA 0.461 4.812 4.350 0.001 0.000 0.346 118 T C -0.277 174.586 174.700 0.271 0.000 1.092 118 T CA -0.778 61.437 62.100 0.191 0.000 1.080 118 T CB 0.951 69.873 68.868 0.090 0.000 1.037 118 T HN 0.669 nan 8.240 nan 0.000 0.487 119 T N 0.247 114.941 114.554 0.234 0.000 2.924 119 T HA 0.507 4.857 4.350 0.001 0.000 0.291 119 T C 0.666 175.294 174.700 -0.120 0.000 1.045 119 T CA -0.946 61.184 62.100 0.050 0.000 1.015 119 T CB 1.632 70.505 68.868 0.008 0.000 1.103 119 T HN 0.182 nan 8.240 nan 0.000 0.496 120 N N 0.842 119.441 118.700 -0.168 0.000 2.300 120 N HA 0.078 4.819 4.740 0.001 0.000 0.179 120 N C 0.919 176.336 175.510 -0.154 0.000 1.016 120 N CA 1.144 54.049 53.050 -0.242 0.000 0.876 120 N CB -0.032 38.344 38.487 -0.185 0.000 0.979 120 N HN 0.959 nan 8.380 nan 0.000 0.432 121 T N -3.354 111.143 114.554 -0.095 0.000 2.901 121 T HA 0.311 4.662 4.350 0.001 0.000 0.293 121 T C 0.762 175.424 174.700 -0.063 0.000 1.084 121 T CA -0.814 61.245 62.100 -0.067 0.000 1.008 121 T CB 2.759 71.597 68.868 -0.051 0.000 1.170 121 T HN -0.059 nan 8.240 nan 0.000 0.509 122 E N 0.305 120.470 120.200 -0.058 0.000 2.110 122 E HA -0.184 4.167 4.350 0.001 0.000 0.193 122 E C 1.451 178.024 176.600 -0.045 0.000 0.988 122 E CA 1.515 57.874 56.400 -0.069 0.000 0.804 122 E CB -0.024 29.648 29.700 -0.047 0.000 0.745 122 E HN 0.785 nan 8.360 nan 0.000 0.458 123 E N 0.685 120.867 120.200 -0.031 0.000 2.058 123 E HA -0.235 4.116 4.350 0.001 0.000 0.194 123 E C 2.146 178.733 176.600 -0.022 0.000 0.997 123 E CA 1.475 57.862 56.400 -0.022 0.000 0.801 123 E CB -0.159 29.530 29.700 -0.018 0.000 0.746 123 E HN 0.314 nan 8.360 nan 0.000 0.450 124 Q N -0.005 119.779 119.800 -0.027 0.000 2.096 124 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 124 Q C 2.262 178.252 176.000 -0.017 0.000 0.982 124 Q CA 1.551 57.341 55.803 -0.022 0.000 0.850 124 Q CB -0.258 28.464 28.738 -0.026 0.000 0.901 124 Q HN 0.356 nan 8.270 nan 0.000 0.422 125 A N 0.594 123.398 122.820 -0.027 0.000 1.898 125 A HA -0.141 4.179 4.320 0.001 0.000 0.216 125 A C 2.053 179.629 177.584 -0.013 0.000 1.181 125 A CA 1.001 53.024 52.037 -0.023 0.000 0.620 125 A CB -0.647 18.321 19.000 -0.054 0.000 0.819 125 A HN 0.292 nan 8.150 nan 0.000 0.442 126 L N -0.525 120.689 121.223 -0.016 0.000 2.079 126 L HA -0.205 4.135 4.340 0.001 0.000 0.210 126 L C 2.197 179.066 176.870 -0.002 0.000 1.081 126 L CA 1.647 56.483 54.840 -0.005 0.000 0.752 126 L CB -0.514 41.542 42.059 -0.006 0.000 0.896 126 L HN 0.328 nan 8.230 nan 0.000 0.433 127 D N -0.036 120.361 120.400 -0.005 0.000 2.350 127 D HA -0.117 4.523 4.640 0.001 0.000 0.216 127 D C 1.835 178.135 176.300 -0.000 0.000 0.968 127 D CA 0.894 54.892 54.000 -0.003 0.000 0.894 127 D CB 0.217 41.014 40.800 -0.005 0.000 0.909 127 D HN 0.154 nan 8.370 nan 0.000 0.520 128 R N -1.073 119.428 120.500 0.001 0.000 2.508 128 R HA 0.410 4.751 4.340 0.001 0.000 0.300 128 R C 0.934 177.239 176.300 0.008 0.000 0.970 128 R CA 0.234 56.336 56.100 0.004 0.000 1.102 128 R CB 0.968 31.272 30.300 0.006 0.000 1.246 128 R HN -0.040 nan 8.270 nan 0.000 0.539 129 A N 0.337 123.162 122.820 0.008 0.000 2.387 129 A HA 0.333 4.654 4.320 0.001 0.000 0.234 129 A C 1.148 178.739 177.584 0.011 0.000 1.253 129 A CA 0.306 52.350 52.037 0.013 0.000 0.894 129 A CB 0.123 19.133 19.000 0.016 0.000 0.963 129 A HN 0.291 nan 8.150 nan 0.000 0.508 130 G N -0.034 108.771 108.800 0.008 0.000 2.273 130 G HA2 -0.231 3.729 3.960 0.001 0.000 0.280 130 G HA3 -0.231 3.729 3.960 0.001 0.000 0.280 130 G C 0.111 175.015 174.900 0.007 0.000 1.047 130 G CA 0.552 45.656 45.100 0.007 0.000 0.869 130 G HN 0.467 nan 8.290 nan 0.000 0.502 131 L N -0.978 120.249 121.223 0.007 0.000 2.475 131 L HA 0.282 4.623 4.340 0.001 0.000 0.253 131 L C -0.098 176.775 176.870 0.005 0.000 1.198 131 L CA -1.835 53.009 54.840 0.007 0.000 0.814 131 L CB 0.423 42.486 42.059 0.007 0.000 1.134 131 L HN -0.062 nan 8.230 nan 0.000 0.478 132 P HA -0.182 nan 4.420 nan 0.000 0.216 132 P C 0.966 178.268 177.300 0.003 0.000 1.154 132 P CA 1.542 64.644 63.100 0.003 0.000 0.865 132 P CB -0.002 31.700 31.700 0.003 0.000 0.789 133 T N -5.585 108.970 114.554 0.002 0.000 3.176 133 T HA 0.250 4.601 4.350 0.001 0.000 0.263 133 T C 0.507 175.208 174.700 0.001 0.000 1.021 133 T CA -0.404 61.696 62.100 0.001 0.000 0.905 133 T CB -0.617 68.251 68.868 0.001 0.000 1.057 133 T HN -0.163 nan 8.240 nan 0.000 0.558 134 S N 1.217 116.918 115.700 0.002 0.000 2.564 134 S HA 0.574 5.045 4.470 0.001 0.000 0.278 134 S C 1.706 176.307 174.600 0.001 0.000 1.333 134 S CA -0.220 57.981 58.200 0.002 0.000 1.048 134 S CB 1.089 64.291 63.200 0.003 0.000 0.900 134 S HN 0.580 nan 8.310 nan 0.000 0.505 135 A N 2.335 125.155 122.820 0.000 0.000 1.972 135 A HA -0.041 4.280 4.320 0.001 0.000 0.219 135 A C 0.810 178.395 177.584 0.001 0.000 1.169 135 A CA 1.292 53.330 52.037 0.000 0.000 0.635 135 A CB -0.378 18.622 19.000 -0.001 0.000 0.810 135 A HN 0.911 nan 8.150 nan 0.000 0.446 136 E N -2.550 117.651 120.200 0.002 0.000 2.447 136 E HA 0.488 4.838 4.350 0.001 0.000 0.279 136 E C -1.981 174.621 176.600 0.004 0.000 1.053 136 E CA -0.875 55.527 56.400 0.003 0.000 0.840 136 E CB 0.791 30.493 29.700 0.003 0.000 1.409 136 E HN -0.079 nan 8.360 nan 0.000 0.461 137 D N 0.438 120.841 120.400 0.005 0.000 2.408 137 D HA 0.183 4.824 4.640 0.001 0.000 0.261 137 D C 0.045 176.349 176.300 0.006 0.000 1.190 137 D CA -0.529 53.474 54.000 0.006 0.000 0.910 137 D CB 1.605 42.409 40.800 0.006 0.000 1.097 137 D HN 0.469 nan 8.370 nan 0.000 0.522 138 K N 1.847 122.252 120.400 0.008 0.000 2.211 138 K HA 0.031 4.352 4.320 0.001 0.000 0.203 138 K C 1.787 178.391 176.600 0.007 0.000 1.050 138 K CA 1.521 57.813 56.287 0.008 0.000 0.945 138 K CB -0.210 32.296 32.500 0.010 0.000 0.732 138 K HN 0.421 nan 8.250 nan 0.000 0.451 139 G N -0.050 108.756 108.800 0.009 0.000 2.402 139 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 139 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 139 G C 1.598 176.501 174.900 0.005 0.000 1.162 139 G CA 0.819 45.924 45.100 0.008 0.000 0.777 139 G HN 0.408 nan 8.290 nan 0.000 0.539 140 A N 0.575 123.399 122.820 0.005 0.000 1.877 140 A HA -0.096 4.225 4.320 0.001 0.000 0.216 140 A C 2.337 179.923 177.584 0.003 0.000 1.186 140 A CA 1.974 54.013 52.037 0.004 0.000 0.620 140 A CB -0.548 18.455 19.000 0.004 0.000 0.822 140 A HN 0.443 nan 8.150 nan 0.000 0.443 141 Q N -0.599 119.202 119.800 0.003 0.000 2.077 141 Q HA -0.193 4.148 4.340 0.001 0.000 0.206 141 Q C 2.420 178.421 176.000 0.001 0.000 0.989 141 Q CA 1.664 57.469 55.803 0.002 0.000 0.853 141 Q CB -0.454 28.285 28.738 0.002 0.000 0.907 141 Q HN 0.687 nan 8.270 nan 0.000 0.418 142 A N 0.420 123.241 122.820 0.001 0.000 1.933 142 A HA -0.171 4.150 4.320 0.001 0.000 0.218 142 A C 2.209 179.792 177.584 -0.001 0.000 1.175 142 A CA 1.855 53.892 52.037 -0.001 0.000 0.628 142 A CB -0.716 18.283 19.000 -0.001 0.000 0.814 142 A HN 0.342 nan 8.150 nan 0.000 0.444 143 T N -0.527 114.027 114.554 -0.001 0.000 2.857 143 T HA -0.064 4.287 4.350 0.001 0.000 0.266 143 T C 1.884 176.585 174.700 0.001 0.000 1.048 143 T CA 1.313 63.412 62.100 -0.001 0.000 1.139 143 T CB -0.352 68.516 68.868 -0.001 0.000 0.874 143 T HN 0.156 nan 8.240 nan 0.000 0.455 144 V N 1.996 121.911 119.914 0.001 0.000 2.287 144 V HA -0.214 3.906 4.120 0.001 0.000 0.248 144 V C 2.936 179.032 176.094 0.002 0.000 1.053 144 V CA 1.861 64.162 62.300 0.002 0.000 1.027 144 V CB -1.270 30.554 31.823 0.002 0.000 0.646 144 V HN 0.533 nan 8.190 nan 0.000 0.447 145 A N -0.100 122.721 122.820 0.001 0.000 1.908 145 A HA -0.149 4.172 4.320 0.001 0.000 0.218 145 A C 2.430 180.015 177.584 0.002 0.000 1.181 145 A CA 2.306 54.344 52.037 0.001 0.000 0.627 145 A CB -0.851 18.149 19.000 0.000 0.000 0.818 145 A HN 0.593 nan 8.150 nan 0.000 0.445 146 A N -0.291 122.530 122.820 0.002 0.000 1.877 146 A HA -0.038 4.283 4.320 0.001 0.000 0.216 146 A C 2.206 179.794 177.584 0.007 0.000 1.186 146 A CA 1.537 53.576 52.037 0.003 0.000 0.620 146 A CB -0.633 18.367 19.000 0.000 0.000 0.822 146 A HN 0.471 nan 8.150 nan 0.000 0.443 147 L N -0.868 120.359 121.223 0.006 0.000 2.027 147 L HA -0.173 4.168 4.340 0.001 0.000 0.206 147 L C 3.135 180.009 176.870 0.006 0.000 1.074 147 L CA 1.078 55.923 54.840 0.008 0.000 0.745 147 L CB -0.655 41.408 42.059 0.006 0.000 0.898 147 L HN 0.442 nan 8.230 nan 0.000 0.433 148 A N -0.199 122.623 122.820 0.004 0.000 1.908 148 A HA -0.205 4.116 4.320 0.001 0.000 0.218 148 A C 2.354 179.941 177.584 0.005 0.000 1.181 148 A CA 2.424 54.463 52.037 0.003 0.000 0.627 148 A CB -0.935 18.067 19.000 0.003 0.000 0.818 148 A HN 0.417 nan 8.150 nan 0.000 0.445 149 T N 0.208 114.765 114.554 0.006 0.000 2.821 149 T HA 0.059 4.410 4.350 0.001 0.000 0.267 149 T C 2.213 176.920 174.700 0.010 0.000 1.046 149 T CA 1.357 63.461 62.100 0.008 0.000 1.139 149 T CB -0.418 68.454 68.868 0.007 0.000 0.871 149 T HN 0.592 nan 8.240 nan 0.000 0.454 150 A N 1.415 124.242 122.820 0.011 0.000 1.902 150 A HA 0.010 4.331 4.320 0.001 0.000 0.217 150 A C 2.307 179.897 177.584 0.010 0.000 1.181 150 A CA 1.194 53.239 52.037 0.014 0.000 0.623 150 A CB -0.886 18.124 19.000 0.018 0.000 0.818 150 A HN 0.458 nan 8.150 nan 0.000 0.443 151 L N -0.883 120.343 121.223 0.005 0.000 2.046 151 L HA -0.167 4.174 4.340 0.001 0.000 0.208 151 L C 2.830 179.700 176.870 -0.000 0.000 1.077 151 L CA 1.779 56.617 54.840 -0.003 0.000 0.747 151 L CB -0.891 41.164 42.059 -0.006 0.000 0.896 151 L HN 0.351 nan 8.230 nan 0.000 0.432 152 T N 0.287 114.845 114.554 0.006 0.000 2.684 152 T HA -0.190 4.160 4.350 0.001 0.000 0.267 152 T C 1.948 176.661 174.700 0.022 0.000 1.036 152 T CA 1.335 63.443 62.100 0.013 0.000 1.148 152 T CB -0.258 68.618 68.868 0.012 0.000 0.863 152 T HN 0.189 nan 8.240 nan 0.000 0.436 153 L N 0.348 121.584 121.223 0.021 0.000 2.083 153 L HA -0.057 4.284 4.340 0.001 0.000 0.209 153 L C 2.796 179.690 176.870 0.041 0.000 1.083 153 L CA 1.065 55.922 54.840 0.028 0.000 0.752 153 L CB -0.374 41.699 42.059 0.023 0.000 0.899 153 L HN 0.105 nan 8.230 nan 0.000 0.433 154 R N 0.306 120.824 120.500 0.029 0.000 2.096 154 R HA -0.165 4.176 4.340 0.001 0.000 0.235 154 R C 2.176 178.513 176.300 0.061 0.000 1.127 154 R CA 1.328 57.447 56.100 0.031 0.000 0.968 154 R CB -0.142 30.152 30.300 -0.009 0.000 0.861 154 R HN 0.241 nan 8.270 nan 0.000 0.440 155 E N 0.199 120.424 120.200 0.042 0.000 2.107 155 E HA -0.107 4.243 4.350 0.001 0.000 0.191 155 E C 2.022 178.762 176.600 0.234 0.000 0.982 155 E CA 1.009 57.470 56.400 0.102 0.000 0.809 155 E CB -0.157 29.567 29.700 0.040 0.000 0.756 155 E HN 0.396 nan 8.360 nan 0.000 0.459 156 L N 0.287 121.582 121.223 0.120 0.000 2.217 156 L HA -0.076 4.265 4.340 0.001 0.000 0.211 156 L C 1.612 178.522 176.870 0.066 0.000 1.107 156 L CA 0.722 55.610 54.840 0.080 0.000 0.783 156 L CB -0.112 41.974 42.059 0.044 0.000 0.919 156 L HN -0.070 nan 8.230 nan 0.000 0.442 157 R N -0.285 120.273 120.500 0.098 0.000 2.517 157 R HA 0.502 4.843 4.340 0.001 0.000 0.250 157 R C 0.146 176.480 176.300 0.058 0.000 1.213 157 R CA -0.382 55.757 56.100 0.065 0.000 1.146 157 R CB 0.352 30.690 30.300 0.064 0.000 1.279 157 R HN 0.017 nan 8.270 nan 0.000 0.597 158 A N 1.844 124.673 122.820 0.014 0.000 2.491 158 A HA 0.201 4.522 4.320 0.001 0.000 0.261 158 A C -0.343 177.256 177.584 0.024 0.000 1.101 158 A CA 0.217 52.224 52.037 -0.049 0.000 0.772 158 A CB -0.331 18.653 19.000 -0.026 0.000 1.043 158 A HN 0.870 nan 8.150 nan 0.000 0.501 159 H N -0.254 118.816 119.070 -0.000 0.000 2.948 159 H HA 0.621 5.178 4.556 0.001 0.000 0.315 159 H C -0.927 174.401 175.328 -0.000 0.000 1.360 159 H CA -0.605 55.443 56.048 -0.000 0.000 1.125 159 H CB 0.570 30.332 29.762 -0.000 0.000 1.844 159 H HN 0.455 nan 8.280 nan 0.000 0.529 160 S N 0.000 115.814 115.700 0.190 0.000 2.498 160 S HA 0.000 4.471 4.470 0.001 0.000 0.327 160 S CA 0.000 58.265 58.200 0.109 0.000 1.107 160 S CB 0.000 63.238 63.200 0.063 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517