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 1n0f_1_H DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.908 176.300 -0.654 0.000 1.140 26 M CA 0.000 54.816 55.300 -0.807 0.000 0.988 26 M CB 0.000 32.017 32.600 -0.972 0.000 1.302 27 L N 4.785 125.586 121.223 -0.703 0.000 2.287 27 L HA 0.781 5.120 4.340 -0.001 0.000 0.287 27 L C -0.896 175.853 176.870 -0.201 0.000 1.022 27 L CA -0.392 54.149 54.840 -0.498 0.000 0.814 27 L CB 1.170 42.873 42.059 -0.593 0.000 1.217 27 L HN 0.592 nan 8.230 nan 0.000 0.420 28 L N 2.325 123.511 121.223 -0.061 0.000 2.359 28 L HA 0.978 5.317 4.340 -0.001 0.000 0.256 28 L C 0.269 177.219 176.870 0.134 0.000 1.026 28 L CA -0.894 53.964 54.840 0.031 0.000 0.828 28 L CB 2.105 44.178 42.059 0.023 0.000 1.406 28 L HN 0.723 nan 8.230 nan 0.000 0.413 29 G N 0.161 108.982 108.800 0.035 0.000 2.592 29 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.684 29 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.684 29 G C -0.932 173.812 174.900 -0.261 0.000 1.291 29 G CA -0.627 44.380 45.100 -0.156 0.000 0.891 29 G HN 0.598 nan 8.290 nan 0.000 0.544 30 T N 0.297 114.460 114.554 -0.652 0.000 2.876 30 T HA 0.728 5.078 4.350 -0.001 0.000 0.289 30 T C -1.098 173.079 174.700 -0.871 0.000 1.014 30 T CA -0.155 61.665 62.100 -0.466 0.000 0.986 30 T CB 1.083 69.809 68.868 -0.237 0.000 1.021 30 T HN 0.635 nan 8.240 nan 0.000 0.458 31 F N 1.861 121.781 119.950 -0.049 0.000 2.561 31 F HA 0.422 4.948 4.527 -0.001 0.000 0.313 31 F C 0.382 176.165 175.800 -0.028 0.000 1.126 31 F CA -1.039 56.945 58.000 -0.027 0.000 0.918 31 F CB 1.680 40.668 39.000 -0.019 0.000 1.199 31 F HN 0.329 nan 8.300 nan 0.000 0.444 32 N N 5.125 123.903 118.700 0.132 0.000 2.426 32 N HA 0.571 5.311 4.740 -0.001 0.000 0.257 32 N C -0.773 174.792 175.510 0.092 0.000 1.002 32 N CA -0.075 53.025 53.050 0.084 0.000 0.942 32 N CB 1.604 40.122 38.487 0.051 0.000 1.112 32 N HN 0.692 nan 8.380 nan 0.000 0.499 33 I N -1.650 118.965 120.570 0.075 0.000 3.457 33 I HA 0.629 4.798 4.170 -0.001 0.000 0.307 33 I C -0.581 175.560 176.117 0.039 0.000 1.138 33 I CA -0.627 60.706 61.300 0.055 0.000 0.974 33 I CB 2.297 40.324 38.000 0.046 0.000 1.324 33 I HN 0.028 nan 8.210 nan 0.000 0.485 34 T N 2.355 116.925 114.554 0.027 0.000 2.893 34 T HA 0.450 4.800 4.350 -0.001 0.000 0.291 34 T C -0.655 174.052 174.700 0.012 0.000 1.028 34 T CA -0.496 61.617 62.100 0.022 0.000 0.995 34 T CB 1.897 70.777 68.868 0.020 0.000 1.051 34 T HN 0.444 nan 8.240 nan 0.000 0.470 35 L N 4.083 125.312 121.223 0.012 0.000 2.278 35 L HA 0.306 4.645 4.340 -0.001 0.000 0.287 35 L C 0.186 177.057 176.870 0.002 0.000 1.072 35 L CA -0.627 54.215 54.840 0.003 0.000 0.819 35 L CB 0.519 42.580 42.059 0.004 0.000 1.176 35 L HN 0.792 nan 8.230 nan 0.000 0.435 36 D N 3.491 123.890 120.400 -0.002 0.000 2.398 36 D HA 0.075 4.714 4.640 -0.001 0.000 0.247 36 D C 0.908 177.206 176.300 -0.003 0.000 1.227 36 D CA -0.084 53.915 54.000 -0.002 0.000 0.980 36 D CB 1.115 41.913 40.800 -0.004 0.000 1.106 36 D HN 0.471 nan 8.370 nan 0.000 0.493 37 A N -0.047 122.772 122.820 -0.002 0.000 2.178 37 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 37 A C 1.464 179.045 177.584 -0.005 0.000 1.157 37 A CA 1.067 53.102 52.037 -0.002 0.000 0.689 37 A CB -0.573 18.426 19.000 -0.001 0.000 0.787 37 A HN 0.567 nan 8.150 nan 0.000 0.465 38 K N -0.662 119.733 120.400 -0.007 0.000 2.498 38 K HA 0.221 4.540 4.320 -0.001 0.000 0.207 38 K C -0.172 176.420 176.600 -0.013 0.000 1.033 38 K CA -0.059 56.222 56.287 -0.010 0.000 1.138 38 K CB -0.154 32.340 32.500 -0.010 0.000 0.860 38 K HN 0.556 nan 8.250 nan 0.000 0.490 39 N N 1.461 120.153 118.700 -0.013 0.000 2.747 39 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 39 N C -0.954 174.543 175.510 -0.022 0.000 1.107 39 N CA 0.303 53.343 53.050 -0.017 0.000 0.707 39 N CB -0.424 38.051 38.487 -0.019 0.000 1.054 39 N HN 0.210 nan 8.380 nan 0.000 0.555 40 R N 0.263 120.751 120.500 -0.020 0.000 2.668 40 R HA 0.721 5.060 4.340 -0.001 0.000 0.279 40 R C -0.215 176.070 176.300 -0.025 0.000 0.976 40 R CA -0.402 55.683 56.100 -0.025 0.000 0.978 40 R CB 1.773 32.059 30.300 -0.022 0.000 1.133 40 R HN 0.092 nan 8.270 nan 0.000 0.484 41 I N 0.236 120.785 120.570 -0.034 0.000 2.569 41 I HA 0.266 4.435 4.170 -0.001 0.000 0.296 41 I C -0.605 175.487 176.117 -0.041 0.000 1.028 41 I CA -0.572 60.707 61.300 -0.035 0.000 1.082 41 I CB 2.489 40.461 38.000 -0.046 0.000 1.264 41 I HN 0.547 nan 8.210 nan 0.000 0.429 42 S N 6.634 122.314 115.700 -0.033 0.000 2.420 42 S HA 0.459 4.928 4.470 -0.001 0.000 0.313 42 S C -0.166 174.403 174.600 -0.052 0.000 1.079 42 S CA -0.604 57.575 58.200 -0.035 0.000 1.104 42 S CB 0.447 63.635 63.200 -0.019 0.000 0.969 42 S HN 0.327 nan 8.310 nan 0.000 0.471 43 L N 4.654 125.839 121.223 -0.064 0.000 2.540 43 L HA 0.103 4.442 4.340 -0.001 0.000 0.276 43 L C -1.495 175.320 176.870 -0.091 0.000 1.212 43 L CA -1.348 53.442 54.840 -0.083 0.000 0.893 43 L CB 0.080 42.113 42.059 -0.043 0.000 1.138 43 L HN 0.415 nan 8.230 nan 0.000 0.491 44 P HA -0.256 nan 4.420 nan 0.000 0.243 44 P C 0.969 178.183 177.300 -0.143 0.000 1.190 44 P CA 1.168 64.125 63.100 -0.239 0.000 0.757 44 P CB 0.160 31.454 31.700 -0.677 0.000 0.870 45 A N -1.755 121.021 122.820 -0.073 0.000 2.066 45 A HA -0.442 3.877 4.320 -0.001 0.000 0.231 45 A C 1.961 179.527 177.584 -0.030 0.000 0.465 45 A CA 2.183 54.203 52.037 -0.027 0.000 1.110 45 A CB -2.176 16.817 19.000 -0.012 0.000 1.434 45 A HN 0.286 nan 8.150 nan 0.000 0.706 46 K N -1.285 119.077 120.400 -0.064 0.000 2.026 46 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 46 K C 1.831 178.393 176.600 -0.063 0.000 1.048 46 K CA 1.747 58.010 56.287 -0.041 0.000 0.929 46 K CB -0.268 32.221 32.500 -0.018 0.000 0.713 46 K HN 0.491 nan 8.250 nan 0.000 0.439 47 L N 0.756 121.893 121.223 -0.144 0.000 2.095 47 L HA -0.039 4.300 4.340 -0.001 0.000 0.204 47 L C 2.337 179.292 176.870 0.141 0.000 1.080 47 L CA 1.344 56.149 54.840 -0.058 0.000 0.759 47 L CB -0.821 41.155 42.059 -0.138 0.000 0.914 47 L HN 0.118 nan 8.230 nan 0.000 0.439 48 R N 0.026 120.602 120.500 0.127 0.000 2.153 48 R HA -0.279 4.060 4.340 -0.001 0.000 0.252 48 R C 2.140 178.540 176.300 0.167 0.000 1.158 48 R CA 1.649 57.866 56.100 0.194 0.000 0.975 48 R CB -0.232 30.119 30.300 0.085 0.000 0.871 48 R HN 0.361 nan 8.270 nan 0.000 0.450 49 A N 0.908 123.778 122.820 0.083 0.000 1.859 49 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 49 A C 2.017 179.613 177.584 0.021 0.000 1.209 49 A CA 1.758 53.820 52.037 0.042 0.000 0.639 49 A CB -1.192 17.822 19.000 0.022 0.000 0.835 49 A HN 0.568 nan 8.150 nan 0.000 0.450 50 F N -0.333 119.498 119.950 -0.200 0.000 2.111 50 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 50 F C 0.197 175.739 175.800 -0.431 0.000 1.088 50 F CA 1.201 58.964 58.000 -0.395 0.000 1.243 50 F CB -0.268 38.334 39.000 -0.663 0.000 0.996 50 F HN 0.120 nan 8.300 nan 0.000 0.483 51 F N 1.789 121.850 119.950 0.185 0.000 2.390 51 F HA 0.236 4.762 4.527 -0.001 0.000 0.361 51 F C 0.886 176.699 175.800 0.022 0.000 1.124 51 F CA -1.007 57.054 58.000 0.103 0.000 1.149 51 F CB 0.106 39.192 39.000 0.143 0.000 1.160 51 F HN 0.044 nan 8.300 nan 0.000 0.501 52 E N 2.061 122.343 120.200 0.136 0.000 4.472 52 E HA 0.033 4.382 4.350 -0.001 0.000 0.578 52 E C 1.794 178.453 176.600 0.098 0.000 0.804 52 E CA 0.334 56.778 56.400 0.073 0.000 3.893 52 E CB -0.231 29.484 29.700 0.026 0.000 2.177 52 E HN 0.715 nan 8.360 nan 0.000 0.334 53 G N -0.146 108.695 108.800 0.068 0.000 2.408 53 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.215 53 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.215 53 G C 0.554 175.493 174.900 0.066 0.000 1.156 53 G CA 0.876 46.009 45.100 0.055 0.000 0.793 53 G HN 0.371 nan 8.290 nan 0.000 0.535 54 S N -0.749 115.008 115.700 0.095 0.000 2.627 54 S HA 0.736 5.205 4.470 -0.001 0.000 0.283 54 S C -0.932 173.760 174.600 0.153 0.000 1.127 54 S CA -0.743 57.522 58.200 0.109 0.000 0.863 54 S CB 2.365 65.632 63.200 0.113 0.000 1.121 54 S HN 0.722 nan 8.310 nan 0.000 0.479 55 I N -1.848 118.792 120.570 0.116 0.000 3.191 55 I HA 0.859 5.028 4.170 -0.001 0.000 0.313 55 I C -1.219 174.879 176.117 -0.032 0.000 1.193 55 I CA -1.238 60.106 61.300 0.073 0.000 0.968 55 I CB 1.378 39.346 38.000 -0.054 0.000 1.262 55 I HN 0.491 nan 8.210 nan 0.000 0.456 56 V N 3.139 122.952 119.914 -0.169 0.000 2.547 56 V HA 0.473 4.592 4.120 -0.001 0.000 0.299 56 V C 0.500 176.407 176.094 -0.312 0.000 1.040 56 V CA -0.106 61.899 62.300 -0.491 0.000 0.913 56 V CB 1.569 32.827 31.823 -0.941 0.000 0.992 56 V HN 0.917 nan 8.190 nan 0.000 0.449 57 I N 2.997 123.377 120.570 -0.317 0.000 3.518 57 I HA 0.236 4.405 4.170 -0.001 0.000 0.260 57 I C 0.790 176.803 176.117 -0.173 0.000 1.148 57 I CA 0.682 61.864 61.300 -0.196 0.000 1.440 57 I CB 0.355 38.261 38.000 -0.157 0.000 1.485 57 I HN 1.114 nan 8.210 nan 0.000 0.456 58 N N 1.931 120.517 118.700 -0.190 0.000 4.779 58 N HA -0.329 4.410 4.740 -0.001 0.000 0.346 58 N C -0.197 175.213 175.510 -0.168 0.000 1.304 58 N CA 0.960 53.919 53.050 -0.152 0.000 2.940 58 N CB -0.374 38.070 38.487 -0.071 0.000 0.418 58 N HN 0.512 nan 8.380 nan 0.000 0.851 59 R N 1.467 121.847 120.500 -0.200 0.000 2.410 59 R HA 0.628 4.967 4.340 -0.001 0.000 0.288 59 R C 0.694 176.791 176.300 -0.338 0.000 1.051 59 R CA -0.202 55.752 56.100 -0.244 0.000 1.021 59 R CB 0.736 30.901 30.300 -0.224 0.000 1.032 59 R HN 0.730 nan 8.270 nan 0.000 0.481 60 G N 2.161 110.744 108.800 -0.361 0.000 2.583 60 G HA2 0.387 4.346 3.960 -0.001 0.000 0.280 60 G HA3 0.387 4.346 3.960 -0.001 0.000 0.280 60 G C -1.070 173.521 174.900 -0.515 0.000 1.376 60 G CA -0.980 43.851 45.100 -0.448 0.000 1.043 60 G HN 0.445 nan 8.290 nan 0.000 0.538 61 F N -0.932 118.941 119.950 -0.129 0.000 2.379 61 F HA 0.457 4.984 4.527 -0.001 0.000 0.332 61 F C 0.807 176.503 175.800 -0.173 0.000 1.096 61 F CA -0.253 57.694 58.000 -0.089 0.000 1.105 61 F CB 1.499 40.502 39.000 0.005 0.000 1.189 61 F HN 0.552 nan 8.300 nan 0.000 0.515 62 E N 1.068 121.322 120.200 0.091 0.000 2.637 62 E HA -0.274 4.075 4.350 -0.001 0.000 0.265 62 E C -0.747 175.707 176.600 -0.243 0.000 1.073 62 E CA 0.671 57.075 56.400 0.007 0.000 0.778 62 E CB -1.751 28.008 29.700 0.098 0.000 1.362 62 E HN 0.655 nan 8.360 nan 0.000 0.413 63 N N -2.377 116.173 118.700 -0.250 0.000 2.708 63 N HA -0.250 4.489 4.740 -0.001 0.000 0.255 63 N C 0.470 175.639 175.510 -0.569 0.000 1.046 63 N CA 1.191 54.058 53.050 -0.304 0.000 0.715 63 N CB -1.947 36.454 38.487 -0.144 0.000 0.895 63 N HN 0.631 nan 8.380 nan 0.000 0.545 64 C N -2.163 116.713 119.300 -0.705 0.000 3.757 64 C HA 0.525 4.985 4.460 -0.001 0.000 0.358 64 C C 0.421 175.090 174.990 -0.534 0.000 1.484 64 C CA -0.324 58.118 59.018 -0.960 0.000 1.862 64 C CB -0.357 26.323 27.740 -1.766 0.000 2.654 64 C HN 0.456 nan 8.230 nan 0.000 0.699 65 L N 1.959 122.968 121.223 -0.357 0.000 2.728 65 L HA -0.107 4.232 4.340 -0.001 0.000 0.527 65 L C -0.322 176.446 176.870 -0.170 0.000 1.002 65 L CA 1.193 55.892 54.840 -0.235 0.000 1.273 65 L CB -1.158 40.789 42.059 -0.187 0.000 1.435 65 L HN 0.635 nan 8.230 nan 0.000 0.711 66 E N 2.107 122.229 120.200 -0.130 0.000 2.202 66 E HA 0.811 5.160 4.350 -0.001 0.000 0.272 66 E C -0.803 175.788 176.600 -0.015 0.000 0.951 66 E CA -1.039 55.343 56.400 -0.030 0.000 0.813 66 E CB 2.595 32.205 29.700 -0.151 0.000 1.151 66 E HN 0.266 nan 8.360 nan 0.000 0.398 67 V N 2.660 122.612 119.914 0.063 0.000 2.588 67 V HA 0.504 4.623 4.120 -0.001 0.000 0.304 67 V C -0.371 175.839 176.094 0.194 0.000 1.042 67 V CA -0.642 61.667 62.300 0.014 0.000 0.877 67 V CB 1.650 33.386 31.823 -0.145 0.000 0.996 67 V HN 0.607 nan 8.190 nan 0.000 0.425 68 R N 2.726 123.361 120.500 0.225 0.000 2.740 68 R HA 0.513 4.853 4.340 -0.001 0.000 0.273 68 R C -1.092 175.475 176.300 0.444 0.000 0.998 68 R CA -1.093 55.269 56.100 0.437 0.000 0.900 68 R CB 2.729 33.276 30.300 0.411 0.000 1.223 68 R HN 0.561 nan 8.270 nan 0.000 0.466 69 K N 1.839 122.568 120.400 0.548 0.000 2.326 69 K HA 0.077 4.396 4.320 -0.001 0.000 0.275 69 K C -1.778 175.000 176.600 0.296 0.000 1.018 69 K CA -1.393 55.119 56.287 0.376 0.000 0.962 69 K CB 0.640 33.249 32.500 0.182 0.000 0.953 69 K HN 0.193 nan 8.250 nan 0.000 0.475 70 P HA -0.244 nan 4.420 nan 0.000 0.216 70 P C 0.675 178.143 177.300 0.280 0.000 1.154 70 P CA 1.498 64.755 63.100 0.261 0.000 0.865 70 P CB 0.269 32.154 31.700 0.308 0.000 0.789 71 Q N -0.709 119.218 119.800 0.213 0.000 2.050 71 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 71 Q C 1.904 178.034 176.000 0.216 0.000 0.980 71 Q CA 1.606 57.517 55.803 0.180 0.000 0.840 71 Q CB -1.034 27.770 28.738 0.110 0.000 0.898 71 Q HN 0.318 nan 8.270 nan 0.000 0.424 72 D N -0.391 120.155 120.400 0.243 0.000 2.178 72 D HA -0.140 4.500 4.640 -0.001 0.000 0.201 72 D C 1.509 177.999 176.300 0.316 0.000 0.980 72 D CA 0.718 54.884 54.000 0.276 0.000 0.842 72 D CB -0.220 40.775 40.800 0.324 0.000 0.948 72 D HN 0.172 nan 8.370 nan 0.000 0.472 73 F N 1.565 121.654 119.950 0.231 0.000 2.234 73 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 73 F C 2.463 178.460 175.800 0.329 0.000 1.087 73 F CA 1.135 59.301 58.000 0.276 0.000 1.340 73 F CB -0.023 39.067 39.000 0.150 0.000 1.031 73 F HN -0.169 nan 8.300 nan 0.000 0.500 74 Q N 0.887 120.883 119.800 0.326 0.000 2.084 74 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 74 Q C 1.999 178.126 176.000 0.211 0.000 0.978 74 Q CA 2.041 57.993 55.803 0.250 0.000 0.844 74 Q CB -0.319 28.547 28.738 0.214 0.000 0.898 74 Q HN 0.364 nan 8.270 nan 0.000 0.426 75 K N -1.106 119.410 120.400 0.193 0.000 2.155 75 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 75 K C 1.988 178.680 176.600 0.154 0.000 1.052 75 K CA 1.009 57.389 56.287 0.156 0.000 0.948 75 K CB -0.259 32.331 32.500 0.149 0.000 0.728 75 K HN 0.271 nan 8.250 nan 0.000 0.448 76 Y N 0.780 121.097 120.300 0.028 0.000 2.181 76 Y HA -0.264 4.286 4.550 -0.001 0.000 0.288 76 Y C 1.929 177.874 175.900 0.075 0.000 1.146 76 Y CA 1.256 59.352 58.100 -0.006 0.000 1.164 76 Y CB -0.506 37.912 38.460 -0.071 0.000 0.982 76 Y HN 0.040 nan 8.280 nan 0.000 0.515 77 F N 1.365 121.253 119.950 -0.103 0.000 2.095 77 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 77 F C 2.137 177.955 175.800 0.031 0.000 1.104 77 F CA 2.351 60.351 58.000 -0.001 0.000 1.232 77 F CB -0.676 38.230 39.000 -0.156 0.000 0.987 77 F HN 0.143 nan 8.300 nan 0.000 0.475 78 E N -0.099 120.021 120.200 -0.135 0.000 2.147 78 E HA -0.321 4.028 4.350 -0.001 0.000 0.199 78 E C 2.081 178.468 176.600 -0.356 0.000 1.005 78 E CA 1.742 58.004 56.400 -0.231 0.000 0.810 78 E CB -0.373 29.314 29.700 -0.023 0.000 0.736 78 E HN 0.649 nan 8.360 nan 0.000 0.460 79 Q N -0.748 118.839 119.800 -0.355 0.000 2.368 79 Q HA -0.152 4.187 4.340 -0.001 0.000 0.210 79 Q C 1.479 177.068 176.000 -0.684 0.000 0.982 79 Q CA 0.839 56.356 55.803 -0.478 0.000 0.884 79 Q CB -0.017 28.442 28.738 -0.465 0.000 0.933 79 Q HN 0.295 nan 8.270 nan 0.000 0.460 80 F N 0.234 119.901 119.950 -0.471 0.000 2.317 80 F HA 0.017 4.543 4.527 -0.001 0.000 0.290 80 F C 1.795 177.423 175.800 -0.287 0.000 1.075 80 F CA 0.395 58.253 58.000 -0.237 0.000 1.380 80 F CB -0.204 38.669 39.000 -0.212 0.000 1.093 80 F HN -0.028 nan 8.300 nan 0.000 0.524 81 N N 0.044 118.518 118.700 -0.377 0.000 2.586 81 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 81 N C 1.505 176.926 175.510 -0.148 0.000 1.085 81 N CA 1.183 54.092 53.050 -0.235 0.000 0.921 81 N CB -0.343 37.989 38.487 -0.258 0.000 0.954 81 N HN 0.200 nan 8.380 nan 0.000 0.448 82 S N -1.457 114.078 115.700 -0.274 0.000 2.631 82 S HA 0.151 4.620 4.470 -0.001 0.000 0.217 82 S C 0.040 174.456 174.600 -0.307 0.000 0.958 82 S CA -0.374 57.641 58.200 -0.308 0.000 0.920 82 S CB -0.266 62.678 63.200 -0.427 0.000 0.776 82 S HN -0.006 nan 8.310 nan 0.000 0.517 83 F N 2.193 122.120 119.950 -0.040 0.000 2.436 83 F HA 0.486 5.013 4.527 -0.001 0.000 0.340 83 F C -1.244 174.564 175.800 0.013 0.000 1.113 83 F CA -2.341 55.661 58.000 0.003 0.000 1.022 83 F CB 0.887 39.924 39.000 0.062 0.000 1.128 83 F HN -0.068 nan 8.300 nan 0.000 0.466 84 P HA -0.398 nan 4.420 nan 0.000 0.221 84 P C 1.170 178.533 177.300 0.104 0.000 0.967 84 P CA 3.421 66.597 63.100 0.127 0.000 1.038 84 P CB 0.127 31.893 31.700 0.111 0.000 0.731 85 S N -5.145 110.618 115.700 0.106 0.000 1.762 85 S HA -0.201 4.268 4.470 -0.001 0.000 0.244 85 S C 1.289 175.925 174.600 0.060 0.000 0.965 85 S CA 1.659 59.911 58.200 0.086 0.000 1.348 85 S CB -2.604 60.647 63.200 0.085 0.000 1.653 85 S HN 0.585 nan 8.310 nan 0.000 0.536 86 T N -0.392 114.194 114.554 0.053 0.000 3.081 86 T HA 0.275 4.624 4.350 -0.001 0.000 0.250 86 T C 0.429 175.149 174.700 0.034 0.000 1.100 86 T CA 0.175 62.298 62.100 0.039 0.000 1.038 86 T CB 0.056 68.945 68.868 0.035 0.000 0.962 86 T HN 0.290 nan 8.240 nan 0.000 0.516 87 Q N 1.538 121.361 119.800 0.039 0.000 2.274 87 Q HA 0.306 4.646 4.340 -0.001 0.000 0.256 87 Q C 0.993 177.004 176.000 0.017 0.000 0.927 87 Q CA -0.240 55.579 55.803 0.027 0.000 0.939 87 Q CB 2.009 30.764 28.738 0.028 0.000 1.201 87 Q HN 0.365 nan 8.270 nan 0.000 0.426 88 K N 2.677 123.083 120.400 0.010 0.000 2.074 88 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 88 K C 0.391 176.988 176.600 -0.004 0.000 1.048 88 K CA 1.694 57.984 56.287 0.006 0.000 0.926 88 K CB 0.368 32.870 32.500 0.004 0.000 0.713 88 K HN 0.493 nan 8.250 nan 0.000 0.444 89 D N -0.063 120.327 120.400 -0.016 0.000 2.144 89 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 89 D C 1.780 178.045 176.300 -0.057 0.000 0.984 89 D CA 1.309 55.287 54.000 -0.036 0.000 0.834 89 D CB -0.396 40.375 40.800 -0.049 0.000 0.955 89 D HN 0.276 nan 8.370 nan 0.000 0.465 90 T N 0.871 115.392 114.554 -0.054 0.000 2.720 90 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 90 T C 2.003 176.697 174.700 -0.010 0.000 1.037 90 T CA 0.938 63.004 62.100 -0.057 0.000 1.144 90 T CB 0.029 68.912 68.868 0.025 0.000 0.864 90 T HN 0.176 nan 8.240 nan 0.000 0.444 91 R N 0.543 121.050 120.500 0.011 0.000 2.066 91 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 91 R C 2.798 179.102 176.300 0.007 0.000 1.131 91 R CA 1.649 57.764 56.100 0.026 0.000 0.955 91 R CB -0.814 29.503 30.300 0.029 0.000 0.851 91 R HN 0.332 nan 8.270 nan 0.000 0.432 92 T N 2.020 116.569 114.554 -0.009 0.000 2.759 92 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 92 T C 1.747 176.424 174.700 -0.039 0.000 1.042 92 T CA 1.094 63.184 62.100 -0.018 0.000 1.140 92 T CB -0.229 68.629 68.868 -0.016 0.000 0.864 92 T HN 0.065 nan 8.240 nan 0.000 0.455 93 L N 1.139 122.329 121.223 -0.055 0.000 1.994 93 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 93 L C 2.239 179.002 176.870 -0.179 0.000 1.071 93 L CA 1.825 56.609 54.840 -0.093 0.000 0.745 93 L CB -0.500 41.503 42.059 -0.093 0.000 0.892 93 L HN 0.084 nan 8.230 nan 0.000 0.431 94 K N -0.924 119.409 120.400 -0.111 0.000 2.057 94 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 94 K C 2.239 178.866 176.600 0.045 0.000 1.049 94 K CA 1.675 57.962 56.287 -0.001 0.000 0.931 94 K CB -0.211 32.414 32.500 0.208 0.000 0.714 94 K HN 0.251 nan 8.250 nan 0.000 0.440 95 R N 0.756 121.273 120.500 0.029 0.000 2.073 95 R HA -0.060 4.279 4.340 -0.001 0.000 0.234 95 R C 2.291 178.564 176.300 -0.045 0.000 1.134 95 R CA 1.244 57.359 56.100 0.025 0.000 0.952 95 R CB -0.329 29.980 30.300 0.016 0.000 0.850 95 R HN 0.137 nan 8.270 nan 0.000 0.433 96 L N 0.157 121.324 121.223 -0.093 0.000 2.191 96 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 96 L C 2.123 178.865 176.870 -0.212 0.000 1.103 96 L CA 1.064 55.829 54.840 -0.126 0.000 0.769 96 L CB -0.258 41.735 42.059 -0.111 0.000 0.908 96 L HN 0.243 nan 8.230 nan 0.000 0.438 97 I N -1.425 118.939 120.570 -0.344 0.000 2.368 97 I HA -0.175 3.994 4.170 -0.001 0.000 0.238 97 I C 2.049 177.882 176.117 -0.474 0.000 1.076 97 I CA 0.969 61.952 61.300 -0.527 0.000 1.397 97 I CB -0.236 37.217 38.000 -0.912 0.000 1.141 97 I HN 0.020 nan 8.210 nan 0.000 0.430 98 F N 1.244 121.188 119.950 -0.011 0.000 2.451 98 F HA -0.006 4.521 4.527 -0.001 0.000 0.299 98 F C 2.434 178.227 175.800 -0.011 0.000 1.101 98 F CA 0.752 58.772 58.000 0.034 0.000 1.436 98 F CB -0.955 38.075 39.000 0.050 0.000 1.074 98 F HN 0.004 nan 8.300 nan 0.000 0.553 99 A N -0.181 122.674 122.820 0.059 0.000 2.119 99 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 99 A C 1.720 179.297 177.584 -0.011 0.000 1.152 99 A CA 1.112 53.168 52.037 0.031 0.000 0.708 99 A CB -0.418 18.588 19.000 0.009 0.000 0.805 99 A HN 0.298 nan 8.150 nan 0.000 0.460 100 N N -0.254 118.416 118.700 -0.050 0.000 2.184 100 N HA 0.249 4.988 4.740 -0.001 0.000 0.206 100 N C 0.320 175.772 175.510 -0.095 0.000 1.151 100 N CA 0.580 53.584 53.050 -0.077 0.000 0.878 100 N CB 0.357 38.780 38.487 -0.107 0.000 1.014 100 N HN 0.388 nan 8.380 nan 0.000 0.512 101 A N 0.660 123.430 122.820 -0.084 0.000 2.371 101 A HA 0.370 4.689 4.320 -0.001 0.000 0.257 101 A C 0.698 178.171 177.584 -0.184 0.000 1.089 101 A CA -0.017 51.916 52.037 -0.174 0.000 0.794 101 A CB 0.361 19.257 19.000 -0.172 0.000 1.029 101 A HN 0.283 nan 8.150 nan 0.000 0.488 102 N N -1.107 117.440 118.700 -0.254 0.000 2.218 102 N HA 0.278 5.017 4.740 -0.001 0.000 0.224 102 N C -1.380 174.121 175.510 -0.015 0.000 1.248 102 N CA -0.110 52.865 53.050 -0.125 0.000 0.875 102 N CB 0.437 38.880 38.487 -0.073 0.000 1.165 102 N HN 0.528 nan 8.380 nan 0.000 0.485 103 F N 0.610 120.461 119.950 -0.165 0.000 2.144 103 F HA -0.180 4.346 4.527 -0.001 0.000 0.487 103 F C -1.062 174.684 175.800 -0.090 0.000 1.250 103 F CA -0.283 57.645 58.000 -0.120 0.000 1.572 103 F CB -0.980 37.962 39.000 -0.095 0.000 2.498 103 F HN -0.310 nan 8.300 nan 0.000 0.729 104 V N 3.826 123.811 119.914 0.117 0.000 2.925 104 V HA 0.518 4.637 4.120 -0.001 0.000 0.311 104 V C -0.354 175.766 176.094 0.042 0.000 1.104 104 V CA -1.150 61.175 62.300 0.043 0.000 0.954 104 V CB 2.465 34.276 31.823 -0.020 0.000 1.022 104 V HN 0.486 nan 8.190 nan 0.000 0.427 105 D N 1.728 122.138 120.400 0.018 0.000 2.177 105 D HA 0.419 5.058 4.640 -0.001 0.000 0.247 105 D C -0.469 175.830 176.300 -0.002 0.000 1.063 105 D CA -0.108 53.900 54.000 0.014 0.000 0.867 105 D CB 2.350 43.152 40.800 0.003 0.000 1.168 105 D HN 0.248 nan 8.370 nan 0.000 0.445 106 V N 3.022 122.938 119.914 0.004 0.000 2.488 106 V HA 0.048 4.167 4.120 -0.001 0.000 0.277 106 V C 0.633 176.728 176.094 0.001 0.000 1.046 106 V CA -0.724 61.572 62.300 -0.007 0.000 0.986 106 V CB 1.034 32.863 31.823 0.011 0.000 0.989 106 V HN 0.537 nan 8.190 nan 0.000 0.475 107 D N 3.170 123.566 120.400 -0.006 0.000 2.414 107 D HA 0.058 4.697 4.640 -0.001 0.000 0.251 107 D C 1.475 177.777 176.300 0.002 0.000 1.252 107 D CA 0.275 54.273 54.000 -0.003 0.000 0.999 107 D CB 0.502 41.297 40.800 -0.008 0.000 1.093 107 D HN 0.564 nan 8.370 nan 0.000 0.515 108 T N -2.446 112.109 114.554 0.002 0.000 2.684 108 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 108 T C 1.861 176.564 174.700 0.005 0.000 1.036 108 T CA 1.560 63.663 62.100 0.005 0.000 1.148 108 T CB -0.999 67.871 68.868 0.002 0.000 0.863 108 T HN 0.580 nan 8.240 nan 0.000 0.436 109 A N 1.196 124.017 122.820 0.001 0.000 2.264 109 A HA 0.492 4.811 4.320 -0.001 0.000 0.207 109 A C 1.952 179.535 177.584 -0.000 0.000 1.196 109 A CA 0.708 52.745 52.037 0.001 0.000 0.778 109 A CB -1.579 17.419 19.000 -0.002 0.000 0.779 109 A HN 1.570 nan 8.150 nan 0.000 0.483 110 G N -0.672 108.129 108.800 0.003 0.000 2.221 110 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.265 110 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.265 110 G C 0.141 175.031 174.900 -0.016 0.000 1.041 110 G CA 0.515 45.617 45.100 0.004 0.000 0.807 110 G HN 0.718 nan 8.290 nan 0.000 0.502 111 R N -1.370 119.117 120.500 -0.021 0.000 2.536 111 R HA 0.726 5.065 4.340 -0.001 0.000 0.279 111 R C -0.178 176.096 176.300 -0.045 0.000 1.001 111 R CA -0.751 55.330 56.100 -0.033 0.000 1.027 111 R CB 1.995 32.280 30.300 -0.024 0.000 1.096 111 R HN 0.125 nan 8.270 nan 0.000 0.502 112 V N 2.937 122.816 119.914 -0.059 0.000 2.483 112 V HA 0.258 4.377 4.120 -0.001 0.000 0.297 112 V C -0.572 175.489 176.094 -0.055 0.000 1.027 112 V CA -0.776 61.483 62.300 -0.069 0.000 0.855 112 V CB 1.747 33.504 31.823 -0.109 0.000 0.995 112 V HN 0.568 nan 8.190 nan 0.000 0.424 113 L N 6.340 127.537 121.223 -0.044 0.000 2.283 113 L HA 0.512 4.851 4.340 -0.001 0.000 0.287 113 L C -0.331 176.512 176.870 -0.044 0.000 1.073 113 L CA -0.252 54.566 54.840 -0.037 0.000 0.822 113 L CB 0.583 42.626 42.059 -0.028 0.000 1.186 113 L HN 0.566 nan 8.230 nan 0.000 0.436 114 I N 7.626 128.168 120.570 -0.047 0.000 2.396 114 I HA 0.178 4.347 4.170 -0.001 0.000 0.289 114 I C -1.835 174.254 176.117 -0.047 0.000 1.056 114 I CA -1.800 59.467 61.300 -0.054 0.000 1.365 114 I CB 0.733 38.699 38.000 -0.057 0.000 1.407 114 I HN 0.433 nan 8.210 nan 0.000 0.509 115 P HA -0.031 nan 4.420 nan 0.000 0.264 115 P C 0.452 177.726 177.300 -0.042 0.000 1.179 115 P CA 0.183 63.257 63.100 -0.043 0.000 0.763 115 P CB 0.432 32.102 31.700 -0.050 0.000 0.806 116 N N 3.033 121.712 118.700 -0.034 0.000 2.027 116 N HA -0.249 4.491 4.740 -0.001 0.000 0.200 116 N C 1.393 176.882 175.510 -0.035 0.000 1.042 116 N CA 2.401 55.433 53.050 -0.030 0.000 0.871 116 N CB -0.941 37.531 38.487 -0.025 0.000 1.063 116 N HN 0.620 nan 8.380 nan 0.000 0.438 117 N N 0.125 118.802 118.700 -0.038 0.000 2.094 117 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 117 N C 1.546 177.023 175.510 -0.056 0.000 1.023 117 N CA 1.124 54.148 53.050 -0.043 0.000 0.857 117 N CB -0.434 38.027 38.487 -0.043 0.000 1.013 117 N HN 0.071 nan 8.380 nan 0.000 0.426 118 L N 0.582 121.766 121.223 -0.065 0.000 2.109 118 L HA 0.059 4.398 4.340 -0.001 0.000 0.207 118 L C 2.231 179.057 176.870 -0.073 0.000 1.086 118 L CA 0.831 55.622 54.840 -0.081 0.000 0.760 118 L CB -0.818 41.186 42.059 -0.091 0.000 0.910 118 L HN 0.323 nan 8.230 nan 0.000 0.437 119 I N 0.132 120.668 120.570 -0.057 0.000 2.264 119 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 119 I C 1.982 178.075 176.117 -0.040 0.000 1.111 119 I CA 1.204 62.477 61.300 -0.045 0.000 1.382 119 I CB -0.916 37.064 38.000 -0.033 0.000 1.060 119 I HN 0.398 nan 8.210 nan 0.000 0.418 120 N N 0.637 119.313 118.700 -0.040 0.000 2.290 120 N HA -0.117 4.622 4.740 -0.001 0.000 0.179 120 N C 1.443 176.927 175.510 -0.043 0.000 1.016 120 N CA 0.871 53.901 53.050 -0.033 0.000 0.871 120 N CB -0.317 38.153 38.487 -0.028 0.000 0.987 120 N HN 0.294 nan 8.380 nan 0.000 0.431 121 D N 1.410 121.774 120.400 -0.061 0.000 2.103 121 D HA -0.072 4.567 4.640 -0.001 0.000 0.190 121 D C 0.632 176.880 176.300 -0.086 0.000 0.997 121 D CA 0.937 54.892 54.000 -0.076 0.000 0.833 121 D CB -0.276 40.464 40.800 -0.100 0.000 0.961 121 D HN 0.201 nan 8.370 nan 0.000 0.447 122 A N 0.792 123.550 122.820 -0.104 0.000 2.331 122 A HA 0.200 4.519 4.320 -0.001 0.000 0.283 122 A C 0.414 177.966 177.584 -0.053 0.000 1.142 122 A CA -0.428 51.540 52.037 -0.115 0.000 0.812 122 A CB 0.522 19.429 19.000 -0.154 0.000 1.074 122 A HN -0.109 nan 8.150 nan 0.000 0.497 123 K N 2.997 123.386 120.400 -0.018 0.000 3.233 123 K HA 0.111 4.430 4.320 -0.001 0.000 0.283 123 K C -0.457 176.153 176.600 0.015 0.000 1.209 123 K CA -0.183 56.107 56.287 0.004 0.000 1.197 123 K CB -1.006 31.508 32.500 0.024 0.000 1.431 123 K HN 0.485 nan 8.250 nan 0.000 0.326 124 L N 1.330 122.553 121.223 0.000 0.000 2.578 124 L HA -0.128 4.211 4.340 -0.001 0.000 0.279 124 L C 1.309 178.186 176.870 0.011 0.000 1.227 124 L CA 1.094 55.939 54.840 0.008 0.000 0.900 124 L CB 0.052 42.104 42.059 -0.012 0.000 1.144 124 L HN 0.388 nan 8.230 nan 0.000 0.496 125 D N 1.399 121.811 120.400 0.021 0.000 2.971 125 D HA 0.200 4.839 4.640 -0.001 0.000 0.221 125 D C -0.403 175.907 176.300 0.018 0.000 1.406 125 D CA 0.075 54.086 54.000 0.018 0.000 1.328 125 D CB 0.626 41.441 40.800 0.026 0.000 1.369 125 D HN 0.366 nan 8.370 nan 0.000 0.364 126 K N 0.300 120.715 120.400 0.025 0.000 2.609 126 K HA 0.206 4.525 4.320 -0.001 0.000 0.261 126 K C -1.763 174.857 176.600 0.034 0.000 0.945 126 K CA -0.312 55.989 56.287 0.024 0.000 0.898 126 K CB 0.968 33.480 32.500 0.020 0.000 1.349 126 K HN 0.109 nan 8.250 nan 0.000 0.420 127 E N 3.763 123.985 120.200 0.036 0.000 6.605 127 E HA -0.110 4.239 4.350 -0.001 0.000 0.187 127 E C -0.793 175.844 176.600 0.061 0.000 1.061 127 E CA 0.186 56.615 56.400 0.047 0.000 1.499 127 E CB -0.336 29.394 29.700 0.050 0.000 0.942 127 E HN 0.350 nan 8.360 nan 0.000 0.316 128 I N 1.517 122.120 120.570 0.056 0.000 2.822 128 I HA 0.537 4.706 4.170 -0.001 0.000 0.312 128 I C 0.661 176.816 176.117 0.062 0.000 1.011 128 I CA -0.898 60.440 61.300 0.064 0.000 1.105 128 I CB 1.859 39.885 38.000 0.043 0.000 1.291 128 I HN 0.120 nan 8.210 nan 0.000 0.474 129 V N 5.210 125.159 119.914 0.058 0.000 2.524 129 V HA 0.394 4.513 4.120 -0.001 0.000 0.297 129 V C -0.210 175.878 176.094 -0.010 0.000 1.035 129 V CA -0.562 61.725 62.300 -0.021 0.000 0.867 129 V CB 2.230 33.941 31.823 -0.187 0.000 1.004 129 V HN 0.397 nan 8.190 nan 0.000 0.426 130 L N 6.421 127.680 121.223 0.060 0.000 2.289 130 L HA 0.673 5.013 4.340 -0.001 0.000 0.285 130 L C -0.382 176.565 176.870 0.130 0.000 1.049 130 L CA -0.493 54.415 54.840 0.113 0.000 0.804 130 L CB 1.611 43.758 42.059 0.146 0.000 1.195 130 L HN 0.674 nan 8.230 nan 0.000 0.428 131 I N -0.338 120.273 120.570 0.068 0.000 2.545 131 I HA 0.683 4.852 4.170 -0.001 0.000 0.292 131 I C 0.271 176.430 176.117 0.070 0.000 1.040 131 I CA -0.724 60.595 61.300 0.031 0.000 1.068 131 I CB 1.975 39.907 38.000 -0.112 0.000 1.251 131 I HN 0.510 nan 8.210 nan 0.000 0.424 132 G N 3.977 112.830 108.800 0.089 0.000 2.432 132 G HA2 0.367 4.326 3.960 -0.001 0.000 0.257 132 G HA3 0.367 4.326 3.960 -0.001 0.000 0.257 132 G C -0.074 174.796 174.900 -0.049 0.000 1.238 132 G CA -0.236 44.874 45.100 0.017 0.000 0.838 132 G HN 0.701 nan 8.290 nan 0.000 0.547 133 Q N 1.933 121.633 119.800 -0.167 0.000 2.129 133 Q HA 0.167 4.506 4.340 -0.001 0.000 0.274 133 Q C 0.624 176.609 176.000 -0.025 0.000 0.854 133 Q CA -0.833 54.846 55.803 -0.206 0.000 1.123 133 Q CB -0.081 28.227 28.738 -0.716 0.000 1.226 133 Q HN 0.762 nan 8.270 nan 0.000 0.454 134 F N 0.662 120.514 119.950 -0.163 0.000 2.557 134 F HA -0.518 4.008 4.527 -0.001 0.000 0.706 134 F C 1.163 176.903 175.800 -0.100 0.000 0.486 134 F CA 2.568 60.504 58.000 -0.107 0.000 0.712 134 F CB -0.613 38.370 39.000 -0.027 0.000 1.599 134 F HN 0.238 nan 8.300 nan 0.000 0.268 135 D N -0.486 120.114 120.400 0.333 0.000 2.117 135 D HA -0.031 4.608 4.640 -0.001 0.000 0.198 135 D C 0.797 177.265 176.300 0.280 0.000 0.982 135 D CA 2.034 56.239 54.000 0.341 0.000 0.828 135 D CB -0.215 40.843 40.800 0.430 0.000 0.967 135 D HN 0.725 nan 8.370 nan 0.000 0.464 136 H N -2.417 116.701 119.070 0.081 0.000 2.959 136 H HA 0.520 5.076 4.556 -0.001 0.000 0.296 136 H C -1.292 174.077 175.328 0.068 0.000 1.421 136 H CA -0.924 55.177 56.048 0.088 0.000 1.206 136 H CB 0.729 30.523 29.762 0.053 0.000 1.891 136 H HN -0.137 nan 8.280 nan 0.000 0.573 137 L N 0.603 121.920 121.223 0.157 0.000 2.342 137 L HA 0.376 4.715 4.340 -0.001 0.000 0.271 137 L C -0.316 176.639 176.870 0.142 0.000 1.008 137 L CA -0.297 54.590 54.840 0.078 0.000 0.818 137 L CB 1.792 43.921 42.059 0.116 0.000 1.296 137 L HN 0.703 nan 8.230 nan 0.000 0.427 138 E N 3.854 124.128 120.200 0.123 0.000 2.210 138 E HA 0.486 4.835 4.350 -0.001 0.000 0.266 138 E C -1.130 175.558 176.600 0.147 0.000 0.883 138 E CA -0.520 55.976 56.400 0.161 0.000 0.761 138 E CB 2.422 32.314 29.700 0.320 0.000 1.156 138 E HN 0.405 nan 8.360 nan 0.000 0.412 139 I N 2.842 123.420 120.570 0.013 0.000 2.321 139 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 139 I C -0.772 175.348 176.117 0.005 0.000 0.998 139 I CA -0.473 60.843 61.300 0.026 0.000 1.227 139 I CB 0.572 38.547 38.000 -0.043 0.000 1.368 139 I HN 0.377 nan 8.210 nan 0.000 0.466 140 W N 3.825 125.065 121.300 -0.100 0.000 2.902 140 W HA 0.317 4.976 4.660 -0.001 0.000 0.346 140 W C -0.354 176.151 176.519 -0.022 0.000 1.139 140 W CA -0.533 56.774 57.345 -0.064 0.000 1.139 140 W CB 0.941 30.341 29.460 -0.099 0.000 1.439 140 W HN 0.340 nan 8.180 nan 0.000 0.558 141 D N 1.307 121.902 120.400 0.324 0.000 2.277 141 D HA 0.099 4.738 4.640 -0.001 0.000 0.249 141 D C 1.230 177.691 176.300 0.268 0.000 1.134 141 D CA 0.020 54.148 54.000 0.214 0.000 0.863 141 D CB 1.277 42.179 40.800 0.170 0.000 1.143 141 D HN 0.390 nan 8.370 nan 0.000 0.458 142 K N 3.367 123.879 120.400 0.186 0.000 2.034 142 K HA -0.333 3.986 4.320 -0.001 0.000 0.214 142 K C 1.649 178.364 176.600 0.192 0.000 1.051 142 K CA 1.774 58.170 56.287 0.181 0.000 0.931 142 K CB 0.003 32.573 32.500 0.116 0.000 0.715 142 K HN 0.294 nan 8.250 nan 0.000 0.446 143 K N 0.696 121.185 120.400 0.149 0.000 2.009 143 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 143 K C 1.995 178.692 176.600 0.162 0.000 1.049 143 K CA 1.550 57.910 56.287 0.122 0.000 0.929 143 K CB -0.559 31.997 32.500 0.094 0.000 0.714 143 K HN 0.151 nan 8.250 nan 0.000 0.440 144 L N 0.176 121.533 121.223 0.224 0.000 2.043 144 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 144 L C 2.355 179.453 176.870 0.380 0.000 1.075 144 L CA 1.869 56.892 54.840 0.305 0.000 0.752 144 L CB -0.946 41.330 42.059 0.362 0.000 0.891 144 L HN 0.330 nan 8.230 nan 0.000 0.432 145 Y N 0.598 121.019 120.300 0.202 0.000 2.163 145 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 145 Y C 2.454 178.297 175.900 -0.096 0.000 1.136 145 Y CA 1.817 59.807 58.100 -0.184 0.000 1.147 145 Y CB -0.263 37.971 38.460 -0.377 0.000 0.987 145 Y HN 0.301 nan 8.280 nan 0.000 0.509 146 E N -0.229 119.930 120.200 -0.069 0.000 2.085 146 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 146 E C 1.713 178.239 176.600 -0.124 0.000 0.994 146 E CA 1.388 57.693 56.400 -0.158 0.000 0.801 146 E CB -0.189 29.492 29.700 -0.033 0.000 0.743 146 E HN 0.539 nan 8.360 nan 0.000 0.453 147 D N 0.084 120.477 120.400 -0.010 0.000 2.144 147 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 147 D C 1.715 178.018 176.300 0.006 0.000 0.984 147 D CA 0.851 54.859 54.000 0.013 0.000 0.834 147 D CB -0.395 40.451 40.800 0.077 0.000 0.955 147 D HN 0.233 nan 8.370 nan 0.000 0.465 148 Y N 1.016 121.260 120.300 -0.094 0.000 2.181 148 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 148 Y C 1.952 177.733 175.900 -0.197 0.000 1.146 148 Y CA 1.087 59.135 58.100 -0.087 0.000 1.164 148 Y CB -0.229 38.179 38.460 -0.086 0.000 0.982 148 Y HN -0.127 nan 8.280 nan 0.000 0.515 149 L N 0.346 121.355 121.223 -0.357 0.000 2.072 149 L HA -0.056 4.283 4.340 -0.001 0.000 0.205 149 L C 2.706 179.393 176.870 -0.304 0.000 1.079 149 L CA 1.819 56.403 54.840 -0.426 0.000 0.752 149 L CB -1.709 40.065 42.059 -0.474 0.000 0.906 149 L HN 0.361 nan 8.230 nan 0.000 0.436 150 A N -0.652 122.038 122.820 -0.217 0.000 1.940 150 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 150 A C 1.727 179.224 177.584 -0.146 0.000 1.176 150 A CA 1.468 53.417 52.037 -0.147 0.000 0.631 150 A CB -0.484 18.459 19.000 -0.096 0.000 0.814 150 A HN 0.508 nan 8.150 nan 0.000 0.446 151 N N -0.232 118.367 118.700 -0.170 0.000 2.477 151 N HA 0.265 5.004 4.740 -0.001 0.000 0.284 151 N C 0.268 175.634 175.510 -0.240 0.000 1.353 151 N CA 1.022 53.978 53.050 -0.156 0.000 0.907 151 N CB -0.394 38.025 38.487 -0.112 0.000 1.096 151 N HN 0.717 nan 8.380 nan 0.000 0.479 152 S N -0.364 115.185 115.700 -0.253 0.000 3.303 152 S HA -0.184 4.285 4.470 -0.001 0.000 0.856 152 S C -0.220 174.265 174.600 -0.192 0.000 1.103 152 S CA 0.268 58.296 58.200 -0.287 0.000 1.118 152 S CB -1.355 61.497 63.200 -0.580 0.000 0.839 152 S HN 0.448 nan 8.310 nan 0.000 0.272 153 E N 2.797 122.921 120.200 -0.127 0.000 2.605 153 E HA 0.481 4.830 4.350 -0.001 0.000 0.255 153 E C 1.029 177.578 176.600 -0.084 0.000 1.369 153 E CA -0.070 56.276 56.400 -0.090 0.000 1.017 153 E CB 0.289 29.953 29.700 -0.060 0.000 1.086 153 E HN 1.038 nan 8.360 nan 0.000 0.605 154 S N 0.138 115.802 115.700 -0.061 0.000 2.576 154 S HA -0.049 4.420 4.470 -0.001 0.000 0.272 154 S C 0.920 175.496 174.600 -0.039 0.000 1.352 154 S CA -0.591 57.578 58.200 -0.051 0.000 1.021 154 S CB 0.582 63.758 63.200 -0.039 0.000 0.887 154 S HN 0.538 nan 8.310 nan 0.000 0.542 155 L N 0.725 121.928 121.223 -0.033 0.000 2.083 155 L HA -0.023 4.316 4.340 -0.001 0.000 0.209 155 L C 2.107 178.968 176.870 -0.015 0.000 1.083 155 L CA 1.930 56.758 54.840 -0.020 0.000 0.752 155 L CB -1.069 40.980 42.059 -0.016 0.000 0.899 155 L HN 0.792 nan 8.230 nan 0.000 0.433 156 E N -0.841 119.348 120.200 -0.018 0.000 2.046 156 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 156 E C 2.089 178.680 176.600 -0.015 0.000 0.982 156 E CA 1.679 58.070 56.400 -0.015 0.000 0.800 156 E CB -0.734 28.957 29.700 -0.015 0.000 0.756 156 E HN 0.428 nan 8.360 nan 0.000 0.449 157 T N 0.581 115.123 114.554 -0.019 0.000 2.665 157 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 157 T C 2.000 176.691 174.700 -0.015 0.000 1.035 157 T CA 1.479 63.568 62.100 -0.019 0.000 1.151 157 T CB -0.435 68.418 68.868 -0.025 0.000 0.862 157 T HN -0.041 nan 8.240 nan 0.000 0.438 158 V N 1.459 121.364 119.914 -0.016 0.000 2.307 158 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 158 V C 2.869 178.961 176.094 -0.003 0.000 1.045 158 V CA 1.668 63.963 62.300 -0.008 0.000 1.024 158 V CB -1.185 30.636 31.823 -0.004 0.000 0.651 158 V HN 0.547 nan 8.190 nan 0.000 0.449 159 A N -0.238 122.580 122.820 -0.004 0.000 1.902 159 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 159 A C 2.147 179.728 177.584 -0.005 0.000 1.181 159 A CA 2.010 54.045 52.037 -0.003 0.000 0.623 159 A CB -0.584 18.413 19.000 -0.004 0.000 0.818 159 A HN 0.528 nan 8.150 nan 0.000 0.443 160 E N 0.196 120.392 120.200 -0.007 0.000 2.171 160 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 160 E C 2.028 178.624 176.600 -0.006 0.000 0.997 160 E CA 1.470 57.865 56.400 -0.007 0.000 0.810 160 E CB -0.212 29.483 29.700 -0.009 0.000 0.738 160 E HN 0.622 nan 8.360 nan 0.000 0.467 161 R N -0.761 119.736 120.500 -0.006 0.000 2.299 161 R HA 0.064 4.403 4.340 -0.001 0.000 0.197 161 R C 0.572 176.870 176.300 -0.003 0.000 0.971 161 R CA -0.050 56.048 56.100 -0.004 0.000 1.030 161 R CB -0.005 30.292 30.300 -0.004 0.000 0.932 161 R HN 0.211 nan 8.270 nan 0.000 0.477 162 M N 0.000 119.598 119.600 -0.003 0.000 2.572 162 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 162 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411