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 2ohd_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIVDISSKDI VLREAVVEGY IKLRKETIEK IKNKEVEKGD VITVAKTAGI DATA SEQUENCE LAAKKTPELI PMCHPIPLEF VDVEIKIEEE GLRVISTVKA HYKTGVEMEA DATA SEQUENCE LTATSVALLT IWDMVKKYEK DENGQYPYTE IKSIRVINKI KT 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.576 176.600 -0.041 0.000 0.988 5 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 5 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 6 I N 2.723 123.251 120.570 -0.071 0.000 2.287 6 I HA 0.104 4.277 4.170 0.006 0.000 0.290 6 I C 0.541 176.633 176.117 -0.042 0.000 1.069 6 I CA -1.129 60.081 61.300 -0.150 0.000 1.237 6 I CB 1.498 39.316 38.000 -0.304 0.000 1.418 6 I HN 0.435 nan 8.210 nan 0.000 0.481 7 V N 6.774 126.717 119.914 0.049 0.000 2.872 7 V HA -0.168 3.956 4.120 0.006 0.000 0.302 7 V C 0.476 176.687 176.094 0.194 0.000 1.166 7 V CA 0.615 62.984 62.300 0.115 0.000 1.298 7 V CB 0.781 32.677 31.823 0.122 0.000 0.894 7 V HN 0.685 nan 8.190 nan 0.000 0.509 8 D N 5.242 125.709 120.400 0.111 0.000 2.339 8 D HA 0.122 4.766 4.640 0.006 0.000 0.256 8 D C 0.847 177.179 176.300 0.054 0.000 1.214 8 D CA 0.006 54.063 54.000 0.096 0.000 0.877 8 D CB 0.602 41.431 40.800 0.048 0.000 1.111 8 D HN 0.567 nan 8.370 nan 0.000 0.478 9 I N 0.549 121.136 120.570 0.028 0.000 3.928 9 I HA 0.094 4.267 4.170 0.006 0.000 0.335 9 I C 1.452 177.511 176.117 -0.096 0.000 1.325 9 I CA -0.576 60.669 61.300 -0.092 0.000 1.107 9 I CB 0.178 38.017 38.000 -0.269 0.000 1.014 9 I HN 0.038 nan 8.210 nan 0.000 0.400 10 S N 2.357 118.033 115.700 -0.040 0.000 2.414 10 S HA -0.251 4.223 4.470 0.006 0.000 0.238 10 S C 1.591 176.156 174.600 -0.057 0.000 1.055 10 S CA 2.505 60.682 58.200 -0.038 0.000 1.174 10 S CB -0.604 62.590 63.200 -0.009 0.000 1.087 10 S HN 0.811 nan 8.310 nan 0.000 0.428 11 S N 1.095 116.769 115.700 -0.044 0.000 3.324 11 S HA 0.495 4.968 4.470 0.006 0.000 0.229 11 S C -0.405 174.160 174.600 -0.058 0.000 1.417 11 S CA -0.438 57.736 58.200 -0.044 0.000 1.211 11 S CB -0.045 63.139 63.200 -0.027 0.000 1.157 11 S HN 0.134 nan 8.310 nan 0.000 0.491 12 K N 1.434 121.780 120.400 -0.090 0.000 2.259 12 K HA 0.470 4.794 4.320 0.006 0.000 0.249 12 K C -0.945 175.586 176.600 -0.114 0.000 0.942 12 K CA -0.613 55.611 56.287 -0.105 0.000 0.816 12 K CB 1.076 33.487 32.500 -0.149 0.000 1.155 12 K HN 0.205 nan 8.250 nan 0.000 0.428 13 D N 1.878 122.224 120.400 -0.090 0.000 2.283 13 D HA 0.168 4.812 4.640 0.006 0.000 0.248 13 D C -0.102 176.145 176.300 -0.089 0.000 1.072 13 D CA -0.286 53.670 54.000 -0.074 0.000 0.929 13 D CB 0.874 41.649 40.800 -0.042 0.000 1.182 13 D HN 0.252 nan 8.370 nan 0.000 0.433 14 I N 1.754 122.288 120.570 -0.060 0.000 2.347 14 I HA 0.066 4.240 4.170 0.006 0.000 0.294 14 I C 0.414 176.553 176.117 0.036 0.000 1.090 14 I CA -0.028 61.257 61.300 -0.025 0.000 1.314 14 I CB 0.240 38.252 38.000 0.020 0.000 1.423 14 I HN 0.097 nan 8.210 nan 0.000 0.503 15 V N 4.063 123.994 119.914 0.029 0.000 3.160 15 V HA 0.592 4.716 4.120 0.006 0.000 0.310 15 V C -0.535 175.513 176.094 -0.077 0.000 1.181 15 V CA -1.433 60.884 62.300 0.028 0.000 1.047 15 V CB 1.794 33.611 31.823 -0.011 0.000 1.068 15 V HN 0.414 nan 8.190 nan 0.000 0.441 16 L N 2.972 124.071 121.223 -0.207 0.000 2.462 16 L HA 0.474 4.818 4.340 0.006 0.000 0.272 16 L C 0.073 176.796 176.870 -0.244 0.000 1.166 16 L CA 0.617 55.139 54.840 -0.530 0.000 0.880 16 L CB -0.330 41.494 42.059 -0.392 0.000 1.142 16 L HN 0.767 nan 8.230 nan 0.000 0.473 17 R N 5.317 125.689 120.500 -0.213 0.000 2.480 17 R HA 0.517 4.861 4.340 0.006 0.000 0.306 17 R C -0.984 175.286 176.300 -0.051 0.000 0.958 17 R CA -0.581 55.471 56.100 -0.081 0.000 0.861 17 R CB 1.790 32.077 30.300 -0.021 0.000 1.171 17 R HN 0.731 nan 8.270 nan 0.000 0.445 18 E N 1.361 121.549 120.200 -0.021 0.000 2.343 18 E HA 0.666 5.020 4.350 0.006 0.000 0.278 18 E C -1.837 174.778 176.600 0.026 0.000 0.910 18 E CA -0.641 55.768 56.400 0.016 0.000 0.757 18 E CB 2.408 32.112 29.700 0.007 0.000 1.218 18 E HN 0.715 nan 8.360 nan 0.000 0.435 19 A N 2.482 125.330 122.820 0.046 0.000 2.520 19 A HA 0.630 4.954 4.320 0.006 0.000 0.298 19 A C -1.626 175.988 177.584 0.050 0.000 1.051 19 A CA -0.565 51.496 52.037 0.039 0.000 0.690 19 A CB 1.808 20.827 19.000 0.032 0.000 1.281 19 A HN 0.278 nan 8.150 nan 0.000 0.402 20 V N 1.986 121.925 119.914 0.043 0.000 2.444 20 V HA 0.572 4.696 4.120 0.006 0.000 0.294 20 V C -0.526 175.590 176.094 0.036 0.000 1.022 20 V CA -0.534 61.794 62.300 0.046 0.000 0.850 20 V CB 1.401 33.253 31.823 0.047 0.000 0.992 20 V HN 0.711 nan 8.190 nan 0.000 0.426 21 V N 4.957 124.892 119.914 0.035 0.000 2.604 21 V HA 0.578 4.702 4.120 0.006 0.000 0.305 21 V C -0.203 175.913 176.094 0.037 0.000 1.043 21 V CA -0.542 61.777 62.300 0.032 0.000 0.888 21 V CB 2.093 33.933 31.823 0.028 0.000 0.995 21 V HN 1.063 nan 8.190 nan 0.000 0.429 22 E N 3.352 123.577 120.200 0.041 0.000 2.256 22 E HA 0.846 5.200 4.350 0.006 0.000 0.267 22 E C -0.385 176.255 176.600 0.066 0.000 0.892 22 E CA -0.700 55.731 56.400 0.052 0.000 0.775 22 E CB 2.447 32.177 29.700 0.050 0.000 1.207 22 E HN 0.761 nan 8.360 nan 0.000 0.420 23 G N 1.100 109.952 108.800 0.087 0.000 2.694 23 G HA2 0.484 4.448 3.960 0.006 0.000 0.290 23 G HA3 0.484 4.448 3.960 0.006 0.000 0.290 23 G C -2.242 172.767 174.900 0.182 0.000 1.386 23 G CA -0.768 44.400 45.100 0.112 0.000 0.872 23 G HN 0.469 nan 8.290 nan 0.000 0.475 24 Y N -0.136 120.181 120.300 0.029 0.000 2.504 24 Y HA 0.731 5.285 4.550 0.006 0.000 0.344 24 Y C -1.257 174.661 175.900 0.030 0.000 1.023 24 Y CA -1.240 56.874 58.100 0.024 0.000 1.020 24 Y CB 2.156 40.626 38.460 0.017 0.000 1.282 24 Y HN 0.593 nan 8.280 nan 0.000 0.454 25 I N 6.170 126.347 120.570 -0.655 0.000 2.447 25 I HA 0.397 4.571 4.170 0.006 0.000 0.287 25 I C -1.454 174.200 176.117 -0.772 0.000 1.023 25 I CA -0.936 60.074 61.300 -0.484 0.000 1.083 25 I CB 0.974 38.828 38.000 -0.244 0.000 1.245 25 I HN 0.629 nan 8.210 nan 0.000 0.434 26 K N 8.015 128.149 120.400 -0.443 0.000 2.349 26 K HA 0.518 4.842 4.320 0.006 0.000 0.288 26 K C -1.753 174.704 176.600 -0.239 0.000 1.058 26 K CA 0.228 56.370 56.287 -0.242 0.000 0.953 26 K CB 0.362 32.868 32.500 0.011 0.000 0.997 26 K HN 0.635 nan 8.250 nan 0.000 0.477 27 L N 4.160 125.269 121.223 -0.190 0.000 2.354 27 L HA 0.561 4.905 4.340 0.006 0.000 0.264 27 L C 0.370 177.181 176.870 -0.098 0.000 1.008 27 L CA -1.400 53.343 54.840 -0.161 0.000 0.819 27 L CB 2.016 43.972 42.059 -0.172 0.000 1.339 27 L HN 0.587 nan 8.230 nan 0.000 0.420 28 R N 0.588 121.028 120.500 -0.099 0.000 2.738 28 R HA 0.088 4.431 4.340 0.006 0.000 0.268 28 R C 0.717 176.957 176.300 -0.101 0.000 1.062 28 R CA -0.236 55.786 56.100 -0.129 0.000 1.158 28 R CB 0.712 30.917 30.300 -0.158 0.000 1.046 28 R HN 0.526 nan 8.270 nan 0.000 0.493 29 K N 1.596 121.935 120.400 -0.103 0.000 2.057 29 K HA -0.166 4.158 4.320 0.006 0.000 0.207 29 K C 1.790 178.340 176.600 -0.082 0.000 1.049 29 K CA 1.554 57.794 56.287 -0.078 0.000 0.931 29 K CB 0.081 32.540 32.500 -0.070 0.000 0.714 29 K HN 0.598 nan 8.250 nan 0.000 0.440 30 E N 0.500 120.646 120.200 -0.090 0.000 2.153 30 E HA -0.150 4.204 4.350 0.006 0.000 0.194 30 E C 1.705 178.233 176.600 -0.121 0.000 0.988 30 E CA 1.273 57.619 56.400 -0.091 0.000 0.811 30 E CB -0.655 29.003 29.700 -0.071 0.000 0.746 30 E HN 0.172 nan 8.360 nan 0.000 0.466 31 T N 2.264 116.757 114.554 -0.101 0.000 2.701 31 T HA -0.039 4.314 4.350 0.006 0.000 0.263 31 T C 1.992 176.614 174.700 -0.130 0.000 1.040 31 T CA 0.948 62.979 62.100 -0.116 0.000 1.147 31 T CB -0.102 68.737 68.868 -0.048 0.000 0.865 31 T HN 0.065 nan 8.240 nan 0.000 0.426 32 I N 1.550 122.061 120.570 -0.097 0.000 2.185 32 I HA -0.201 3.972 4.170 0.006 0.000 0.246 32 I C 2.547 178.613 176.117 -0.086 0.000 1.088 32 I CA 1.612 62.864 61.300 -0.081 0.000 1.347 32 I CB -1.043 36.921 38.000 -0.060 0.000 1.041 32 I HN 0.452 nan 8.210 nan 0.000 0.415 33 E N 0.740 120.882 120.200 -0.095 0.000 2.106 33 E HA -0.220 4.134 4.350 0.006 0.000 0.192 33 E C 2.133 178.660 176.600 -0.122 0.000 0.984 33 E CA 0.986 57.330 56.400 -0.093 0.000 0.806 33 E CB 0.193 29.841 29.700 -0.087 0.000 0.750 33 E HN 0.217 nan 8.360 nan 0.000 0.458 34 K N 0.473 120.760 120.400 -0.187 0.000 2.057 34 K HA -0.085 4.238 4.320 0.006 0.000 0.206 34 K C 2.140 178.637 176.600 -0.172 0.000 1.050 34 K CA 0.874 57.011 56.287 -0.251 0.000 0.935 34 K CB -0.268 31.919 32.500 -0.521 0.000 0.715 34 K HN 0.313 nan 8.250 nan 0.000 0.439 35 I N 1.149 121.637 120.570 -0.137 0.000 2.226 35 I HA -0.294 3.879 4.170 0.006 0.000 0.245 35 I C 2.208 178.289 176.117 -0.059 0.000 1.100 35 I CA 1.312 62.563 61.300 -0.081 0.000 1.374 35 I CB -0.201 37.762 38.000 -0.062 0.000 1.057 35 I HN 0.131 nan 8.210 nan 0.000 0.413 36 K N 0.752 121.116 120.400 -0.060 0.000 2.026 36 K HA -0.114 4.210 4.320 0.006 0.000 0.208 36 K C 1.418 177.993 176.600 -0.041 0.000 1.048 36 K CA 1.287 57.548 56.287 -0.043 0.000 0.929 36 K CB -0.329 32.147 32.500 -0.040 0.000 0.713 36 K HN 0.302 nan 8.250 nan 0.000 0.439 37 N N 1.431 120.099 118.700 -0.052 0.000 2.515 37 N HA -0.046 4.698 4.740 0.006 0.000 0.191 37 N C -0.375 175.111 175.510 -0.041 0.000 1.182 37 N CA 0.398 53.422 53.050 -0.045 0.000 0.879 37 N CB 0.225 38.681 38.487 -0.052 0.000 0.984 37 N HN 0.031 nan 8.380 nan 0.000 0.453 38 K N 0.507 120.883 120.400 -0.041 0.000 3.148 38 K HA -0.191 4.133 4.320 0.006 0.000 0.267 38 K C -0.302 176.280 176.600 -0.031 0.000 0.996 38 K CA 0.549 56.818 56.287 -0.029 0.000 0.737 38 K CB -1.463 31.028 32.500 -0.016 0.000 1.308 38 K HN 0.379 nan 8.250 nan 0.000 0.470 39 E N -0.572 119.594 120.200 -0.057 0.000 2.651 39 E HA 0.086 4.440 4.350 0.006 0.000 0.208 39 E C -0.675 175.890 176.600 -0.059 0.000 0.997 39 E CA -0.267 56.100 56.400 -0.055 0.000 1.020 39 E CB 0.798 30.453 29.700 -0.075 0.000 1.052 39 E HN 0.039 nan 8.360 nan 0.000 0.465 40 V N 2.154 122.046 119.914 -0.035 0.000 2.455 40 V HA -0.033 4.090 4.120 0.006 0.000 0.273 40 V C 1.585 177.759 176.094 0.135 0.000 1.045 40 V CA 0.290 62.623 62.300 0.055 0.000 0.976 40 V CB 1.229 33.090 31.823 0.064 0.000 0.993 40 V HN 0.353 nan 8.190 nan 0.000 0.475 41 E N 5.238 125.579 120.200 0.235 0.000 2.048 41 E HA -0.264 4.090 4.350 0.006 0.000 0.202 41 E C 1.641 178.298 176.600 0.096 0.000 1.021 41 E CA 1.883 58.373 56.400 0.149 0.000 0.825 41 E CB 0.030 29.814 29.700 0.141 0.000 0.756 41 E HN 0.668 nan 8.360 nan 0.000 0.454 42 K N 0.283 120.744 120.400 0.101 0.000 2.519 42 K HA 0.001 4.325 4.320 0.006 0.000 0.196 42 K C 0.751 177.385 176.600 0.056 0.000 1.041 42 K CA 0.576 56.904 56.287 0.068 0.000 0.954 42 K CB 0.269 32.809 32.500 0.067 0.000 0.774 42 K HN 0.386 nan 8.250 nan 0.000 0.480 43 G N 1.231 110.067 108.800 0.059 0.000 2.316 43 G HA2 -0.177 3.787 3.960 0.006 0.000 0.349 43 G HA3 -0.177 3.787 3.960 0.006 0.000 0.349 43 G C -1.802 173.118 174.900 0.033 0.000 1.274 43 G CA -0.780 44.344 45.100 0.040 0.000 1.018 43 G HN 0.115 nan 8.290 nan 0.000 0.486 44 D N 0.798 121.211 120.400 0.022 0.000 2.383 44 D HA 0.335 4.979 4.640 0.006 0.000 0.245 44 D C 2.001 178.311 176.300 0.017 0.000 1.263 44 D CA 0.299 54.308 54.000 0.014 0.000 0.936 44 D CB 0.997 41.802 40.800 0.009 0.000 1.053 44 D HN 0.282 nan 8.370 nan 0.000 0.507 45 V N 4.901 124.826 119.914 0.018 0.000 2.231 45 V HA -0.317 3.807 4.120 0.006 0.000 0.250 45 V C 2.359 178.460 176.094 0.012 0.000 1.058 45 V CA 1.333 63.645 62.300 0.020 0.000 1.022 45 V CB -0.423 31.410 31.823 0.016 0.000 0.640 45 V HN 0.555 nan 8.190 nan 0.000 0.445 46 I N 0.067 120.640 120.570 0.005 0.000 2.127 46 I HA -0.247 3.927 4.170 0.006 0.000 0.241 46 I C 2.570 178.689 176.117 0.004 0.000 1.075 46 I CA 2.291 63.593 61.300 0.003 0.000 1.334 46 I CB -0.932 37.068 38.000 0.001 0.000 1.040 46 I HN 0.301 nan 8.210 nan 0.000 0.405 47 T N -0.255 114.301 114.554 0.004 0.000 2.777 47 T HA -0.110 4.243 4.350 0.006 0.000 0.266 47 T C 2.084 176.786 174.700 0.003 0.000 1.040 47 T CA 1.459 63.560 62.100 0.003 0.000 1.141 47 T CB -0.428 68.442 68.868 0.003 0.000 0.868 47 T HN 0.099 nan 8.240 nan 0.000 0.444 48 V N 1.891 121.809 119.914 0.007 0.000 2.287 48 V HA -0.197 3.927 4.120 0.006 0.000 0.248 48 V C 2.924 179.023 176.094 0.007 0.000 1.053 48 V CA 1.775 64.080 62.300 0.009 0.000 1.027 48 V CB -1.265 30.568 31.823 0.016 0.000 0.646 48 V HN 0.538 nan 8.190 nan 0.000 0.447 49 A N -0.324 122.502 122.820 0.010 0.000 1.902 49 A HA -0.257 4.067 4.320 0.006 0.000 0.217 49 A C 2.292 179.876 177.584 0.000 0.000 1.181 49 A CA 2.122 54.165 52.037 0.009 0.000 0.623 49 A CB -0.440 18.567 19.000 0.013 0.000 0.818 49 A HN 0.556 nan 8.150 nan 0.000 0.443 50 K N -0.920 119.478 120.400 -0.003 0.000 2.057 50 K HA -0.077 4.247 4.320 0.006 0.000 0.206 50 K C 2.124 178.712 176.600 -0.020 0.000 1.050 50 K CA 1.754 58.034 56.287 -0.012 0.000 0.935 50 K CB -0.380 32.113 32.500 -0.012 0.000 0.715 50 K HN 0.473 nan 8.250 nan 0.000 0.439 51 T N 0.978 115.524 114.554 -0.014 0.000 2.746 51 T HA -0.169 4.185 4.350 0.006 0.000 0.267 51 T C 1.986 176.675 174.700 -0.018 0.000 1.039 51 T CA 1.442 63.532 62.100 -0.017 0.000 1.142 51 T CB -0.300 68.562 68.868 -0.010 0.000 0.866 51 T HN 0.326 nan 8.240 nan 0.000 0.444 52 A N 1.355 124.168 122.820 -0.012 0.000 1.933 52 A HA 0.132 4.456 4.320 0.006 0.000 0.218 52 A C 2.633 180.206 177.584 -0.018 0.000 1.175 52 A CA 1.794 53.824 52.037 -0.013 0.000 0.628 52 A CB -1.304 17.692 19.000 -0.006 0.000 0.814 52 A HN 0.517 nan 8.150 nan 0.000 0.444 53 G N -0.181 108.608 108.800 -0.018 0.000 2.408 53 G HA2 -0.132 3.831 3.960 0.006 0.000 0.217 53 G HA3 -0.132 3.831 3.960 0.006 0.000 0.217 53 G C 1.509 176.387 174.900 -0.037 0.000 1.150 53 G CA 1.042 46.128 45.100 -0.023 0.000 0.776 53 G HN 0.475 nan 8.290 nan 0.000 0.542 54 I N 0.108 120.650 120.570 -0.045 0.000 2.202 54 I HA -0.084 4.089 4.170 0.006 0.000 0.242 54 I C 2.682 178.769 176.117 -0.050 0.000 1.091 54 I CA 0.599 61.862 61.300 -0.063 0.000 1.368 54 I CB -0.149 37.810 38.000 -0.069 0.000 1.058 54 I HN 0.117 nan 8.210 nan 0.000 0.410 55 L N 0.448 121.649 121.223 -0.037 0.000 2.046 55 L HA -0.197 4.147 4.340 0.006 0.000 0.208 55 L C 2.823 179.676 176.870 -0.028 0.000 1.077 55 L CA 1.350 56.172 54.840 -0.030 0.000 0.747 55 L CB -0.643 41.402 42.059 -0.023 0.000 0.896 55 L HN 0.233 nan 8.230 nan 0.000 0.432 56 A N -0.060 122.744 122.820 -0.026 0.000 1.940 56 A HA -0.228 4.096 4.320 0.006 0.000 0.219 56 A C 2.530 180.100 177.584 -0.024 0.000 1.176 56 A CA 1.748 53.771 52.037 -0.023 0.000 0.631 56 A CB -0.738 18.250 19.000 -0.020 0.000 0.814 56 A HN 0.427 nan 8.150 nan 0.000 0.446 57 A N -0.075 122.727 122.820 -0.030 0.000 1.917 57 A HA -0.225 4.099 4.320 0.006 0.000 0.219 57 A C 2.100 179.668 177.584 -0.027 0.000 1.182 57 A CA 1.977 53.996 52.037 -0.031 0.000 0.633 57 A CB -0.451 18.520 19.000 -0.048 0.000 0.819 57 A HN 0.568 nan 8.150 nan 0.000 0.448 58 K N -0.750 119.632 120.400 -0.030 0.000 2.288 58 K HA -0.018 4.306 4.320 0.006 0.000 0.201 58 K C 1.568 178.155 176.600 -0.022 0.000 1.048 58 K CA 0.850 57.120 56.287 -0.028 0.000 0.956 58 K CB 0.023 32.505 32.500 -0.029 0.000 0.746 58 K HN 0.194 nan 8.250 nan 0.000 0.461 59 K N 0.400 120.788 120.400 -0.020 0.000 2.418 59 K HA 0.027 4.351 4.320 0.006 0.000 0.195 59 K C 1.738 178.329 176.600 -0.014 0.000 1.035 59 K CA 0.666 56.943 56.287 -0.017 0.000 1.003 59 K CB -0.022 32.467 32.500 -0.018 0.000 0.793 59 K HN 0.092 nan 8.250 nan 0.000 0.494 60 T N 2.239 116.786 114.554 -0.011 0.000 2.594 60 T HA -0.161 4.193 4.350 0.006 0.000 0.266 60 T C -0.991 173.707 174.700 -0.002 0.000 1.070 60 T CA 1.977 64.074 62.100 -0.005 0.000 1.166 60 T CB -1.140 67.729 68.868 0.002 0.000 0.862 60 T HN 0.246 nan 8.240 nan 0.000 0.436 61 P HA -0.084 nan 4.420 nan 0.000 0.219 61 P C 1.291 178.584 177.300 -0.011 0.000 1.146 61 P CA 1.237 64.337 63.100 -0.001 0.000 0.808 61 P CB -0.006 31.697 31.700 0.004 0.000 0.779 62 E N -0.431 119.762 120.200 -0.012 0.000 2.216 62 E HA -0.024 4.330 4.350 0.006 0.000 0.192 62 E C 2.002 178.592 176.600 -0.016 0.000 0.988 62 E CA 0.388 56.780 56.400 -0.015 0.000 0.834 62 E CB -0.182 29.509 29.700 -0.015 0.000 0.772 62 E HN 0.224 nan 8.360 nan 0.000 0.479 63 L N 0.200 121.414 121.223 -0.015 0.000 2.298 63 L HA 0.196 4.540 4.340 0.006 0.000 0.209 63 L C 0.795 177.656 176.870 -0.015 0.000 1.084 63 L CA 0.196 55.027 54.840 -0.016 0.000 0.816 63 L CB 0.389 42.439 42.059 -0.016 0.000 0.967 63 L HN 0.019 nan 8.230 nan 0.000 0.460 64 I N 0.698 121.261 120.570 -0.011 0.000 2.330 64 I HA 0.162 4.336 4.170 0.006 0.000 0.286 64 I C -1.472 174.635 176.117 -0.017 0.000 1.025 64 I CA -1.770 59.524 61.300 -0.010 0.000 1.197 64 I CB 1.397 39.396 38.000 -0.001 0.000 1.358 64 I HN -0.184 nan 8.210 nan 0.000 0.467 65 P HA -0.220 nan 4.420 nan 0.000 0.219 65 P C 1.163 178.435 177.300 -0.046 0.000 1.161 65 P CA 1.727 64.810 63.100 -0.029 0.000 0.909 65 P CB 0.090 31.776 31.700 -0.024 0.000 0.793 66 M N -2.356 117.219 119.600 -0.043 0.000 2.530 66 M HA 0.091 4.575 4.480 0.006 0.000 0.231 66 M C 0.088 176.334 176.300 -0.089 0.000 1.180 66 M CA -0.722 54.535 55.300 -0.071 0.000 0.985 66 M CB -1.577 30.998 32.600 -0.041 0.000 1.623 66 M HN -0.092 nan 8.290 nan 0.000 0.475 67 C N 0.952 120.220 119.300 -0.052 0.000 2.401 67 C HA 0.367 4.831 4.460 0.006 0.000 0.365 67 C C 0.767 175.740 174.990 -0.029 0.000 1.250 67 C CA -0.433 58.590 59.018 0.008 0.000 2.131 67 C CB 0.007 27.768 27.740 0.036 0.000 2.445 67 C HN 0.477 nan 8.230 nan 0.000 0.550 68 H N 3.110 122.207 119.070 0.044 0.000 2.505 68 H HA 0.351 4.910 4.556 0.005 0.000 0.351 68 H C -1.935 173.411 175.328 0.030 0.000 1.151 68 H CA -0.867 55.217 56.048 0.060 0.000 1.339 68 H CB 0.178 30.015 29.762 0.125 0.000 1.483 68 H HN 0.501 nan 8.280 nan 0.000 0.558 69 P HA 0.195 nan 4.420 nan 0.000 0.275 69 P C -0.610 176.656 177.300 -0.055 0.000 1.227 69 P CA 0.098 63.213 63.100 0.025 0.000 0.781 69 P CB 1.184 32.888 31.700 0.008 0.000 0.906 70 I N 3.980 124.476 120.570 -0.123 0.000 2.619 70 I HA 0.246 4.420 4.170 0.006 0.000 0.292 70 I C -2.119 173.845 176.117 -0.255 0.000 1.100 70 I CA -2.548 58.575 61.300 -0.295 0.000 1.043 70 I CB 2.878 40.782 38.000 -0.159 0.000 1.239 70 I HN 0.158 nan 8.210 nan 0.000 0.420 71 P HA 0.190 nan 4.420 nan 0.000 0.256 71 P C -0.503 176.745 177.300 -0.087 0.000 1.688 71 P CA -0.081 62.909 63.100 -0.184 0.000 1.162 71 P CB -0.168 31.419 31.700 -0.189 0.000 1.870 72 L N 1.995 123.186 121.223 -0.054 0.000 2.490 72 L HA 0.052 4.395 4.340 0.006 0.000 0.274 72 L C 1.565 178.458 176.870 0.038 0.000 1.201 72 L CA 0.358 55.197 54.840 -0.001 0.000 0.869 72 L CB 0.191 42.242 42.059 -0.013 0.000 1.123 72 L HN 0.278 nan 8.230 nan 0.000 0.484 73 E N 1.974 122.233 120.200 0.098 0.000 2.413 73 E HA 0.147 4.501 4.350 0.006 0.000 0.203 73 E C -0.696 176.038 176.600 0.224 0.000 0.957 73 E CA 0.144 56.628 56.400 0.140 0.000 0.950 73 E CB 0.839 30.643 29.700 0.174 0.000 0.957 73 E HN 0.425 nan 8.360 nan 0.000 0.497 74 F N 0.454 120.420 119.950 0.026 0.000 2.615 74 F HA 0.405 4.935 4.527 0.005 0.000 0.312 74 F C -1.907 173.901 175.800 0.014 0.000 1.119 74 F CA -0.931 57.082 58.000 0.021 0.000 0.979 74 F CB 1.554 40.571 39.000 0.028 0.000 1.266 74 F HN -0.384 nan 8.300 nan 0.000 0.444 75 V N 4.667 124.078 119.914 -0.838 0.000 2.655 75 V HA 0.430 4.554 4.120 0.006 0.000 0.301 75 V C -1.710 173.895 176.094 -0.814 0.000 1.082 75 V CA -0.525 61.386 62.300 -0.649 0.000 0.899 75 V CB 1.854 33.508 31.823 -0.281 0.000 1.014 75 V HN 0.730 nan 8.190 nan 0.000 0.429 76 D N 2.741 122.745 120.400 -0.660 0.000 2.879 76 D HA 0.681 5.325 4.640 0.006 0.000 0.236 76 D C -1.349 174.860 176.300 -0.151 0.000 1.171 76 D CA -0.180 53.594 54.000 -0.377 0.000 0.868 76 D CB 2.576 43.214 40.800 -0.271 0.000 1.598 76 D HN 0.272 nan 8.370 nan 0.000 0.497 77 V N 3.508 123.367 119.914 -0.091 0.000 2.376 77 V HA 0.344 4.468 4.120 0.006 0.000 0.287 77 V C -0.081 176.006 176.094 -0.013 0.000 1.015 77 V CA -0.824 61.452 62.300 -0.041 0.000 0.834 77 V CB 1.508 33.307 31.823 -0.039 0.000 1.001 77 V HN 0.510 nan 8.190 nan 0.000 0.428 78 E N 5.321 125.526 120.200 0.008 0.000 2.191 78 E HA 0.625 4.979 4.350 0.006 0.000 0.278 78 E C -1.322 175.290 176.600 0.021 0.000 0.972 78 E CA -0.605 55.807 56.400 0.020 0.000 0.804 78 E CB 1.470 31.191 29.700 0.034 0.000 1.110 78 E HN 0.655 nan 8.360 nan 0.000 0.394 79 I N 4.504 125.085 120.570 0.019 0.000 2.439 79 I HA 0.305 4.479 4.170 0.006 0.000 0.283 79 I C -0.472 175.658 176.117 0.022 0.000 1.023 79 I CA -0.727 60.584 61.300 0.019 0.000 1.100 79 I CB 1.636 39.642 38.000 0.010 0.000 1.238 79 I HN 0.292 nan 8.210 nan 0.000 0.445 80 K N 6.729 127.148 120.400 0.032 0.000 2.206 80 K HA 0.624 4.947 4.320 0.006 0.000 0.264 80 K C -0.666 175.956 176.600 0.036 0.000 0.967 80 K CA -0.722 55.585 56.287 0.034 0.000 0.844 80 K CB 2.595 35.120 32.500 0.041 0.000 1.099 80 K HN 0.491 nan 8.250 nan 0.000 0.441 81 I N 3.057 123.641 120.570 0.023 0.000 2.416 81 I HA 0.096 4.270 4.170 0.006 0.000 0.288 81 I C 0.302 176.439 176.117 0.034 0.000 1.051 81 I CA 0.070 61.381 61.300 0.018 0.000 1.375 81 I CB 0.655 38.655 38.000 0.000 0.000 1.407 81 I HN 0.489 nan 8.210 nan 0.000 0.516 82 E N 4.484 124.716 120.200 0.054 0.000 2.320 82 E HA 0.169 4.523 4.350 0.006 0.000 0.264 82 E C 0.364 176.995 176.600 0.051 0.000 0.923 82 E CA -0.629 55.813 56.400 0.070 0.000 0.796 82 E CB 1.603 31.386 29.700 0.138 0.000 1.262 82 E HN 0.642 nan 8.360 nan 0.000 0.428 83 E N 0.683 120.907 120.200 0.041 0.000 2.153 83 E HA -0.211 4.142 4.350 0.006 0.000 0.194 83 E C 0.707 177.325 176.600 0.029 0.000 0.988 83 E CA 1.295 57.708 56.400 0.021 0.000 0.811 83 E CB 0.013 29.720 29.700 0.012 0.000 0.746 83 E HN 0.434 nan 8.360 nan 0.000 0.466 84 E N 0.601 120.847 120.200 0.077 0.000 2.501 84 E HA 0.272 4.625 4.350 0.006 0.000 0.201 84 E C 0.237 176.910 176.600 0.122 0.000 1.016 84 E CA 0.087 56.545 56.400 0.097 0.000 0.920 84 E CB 1.280 31.057 29.700 0.127 0.000 1.023 84 E HN 0.335 nan 8.360 nan 0.000 0.474 85 G N 0.384 109.229 108.800 0.076 0.000 2.324 85 G HA2 0.254 4.218 3.960 0.006 0.000 0.293 85 G HA3 0.254 4.218 3.960 0.006 0.000 0.293 85 G C -2.129 172.696 174.900 -0.124 0.000 1.297 85 G CA -1.030 43.979 45.100 -0.153 0.000 0.853 85 G HN -0.050 nan 8.290 nan 0.000 0.535 86 L N 0.217 121.258 121.223 -0.304 0.000 2.317 86 L HA 0.826 5.170 4.340 0.006 0.000 0.281 86 L C 0.401 177.231 176.870 -0.068 0.000 1.024 86 L CA -0.734 54.031 54.840 -0.126 0.000 0.810 86 L CB 1.718 43.713 42.059 -0.107 0.000 1.240 86 L HN 0.693 nan 8.230 nan 0.000 0.427 87 R N 2.137 122.695 120.500 0.098 0.000 2.338 87 R HA 0.735 5.079 4.340 0.006 0.000 0.317 87 R C -1.690 174.662 176.300 0.086 0.000 0.968 87 R CA -0.390 55.815 56.100 0.174 0.000 0.849 87 R CB 1.204 31.616 30.300 0.186 0.000 1.128 87 R HN 0.402 nan 8.270 nan 0.000 0.448 88 V N 6.805 126.767 119.914 0.080 0.000 2.417 88 V HA 0.485 4.609 4.120 0.006 0.000 0.291 88 V C -0.169 175.957 176.094 0.052 0.000 1.024 88 V CA -0.630 61.701 62.300 0.050 0.000 0.861 88 V CB 1.606 33.451 31.823 0.036 0.000 0.985 88 V HN 0.720 nan 8.190 nan 0.000 0.436 89 I N 3.644 124.239 120.570 0.041 0.000 2.448 89 I HA 0.380 4.554 4.170 0.006 0.000 0.281 89 I C -0.123 176.013 176.117 0.030 0.000 1.027 89 I CA -0.014 61.310 61.300 0.040 0.000 1.111 89 I CB 1.856 39.883 38.000 0.044 0.000 1.236 89 I HN 0.512 nan 8.210 nan 0.000 0.452 90 S N 3.616 119.331 115.700 0.024 0.000 2.489 90 S HA 0.578 5.052 4.470 0.006 0.000 0.291 90 S C -0.126 174.488 174.600 0.022 0.000 1.151 90 S CA -0.501 57.703 58.200 0.007 0.000 1.082 90 S CB 1.729 64.925 63.200 -0.006 0.000 1.019 90 S HN 0.508 nan 8.310 nan 0.000 0.492 91 T N 2.670 117.236 114.554 0.019 0.000 2.812 91 T HA 0.569 4.923 4.350 0.006 0.000 0.282 91 T C -0.660 174.065 174.700 0.042 0.000 0.990 91 T CA -0.463 61.690 62.100 0.088 0.000 0.960 91 T CB 1.144 70.152 68.868 0.235 0.000 0.948 91 T HN 0.334 nan 8.240 nan 0.000 0.438 92 V N 3.821 123.787 119.914 0.087 0.000 2.680 92 V HA 0.638 4.762 4.120 0.006 0.000 0.309 92 V C -0.394 175.798 176.094 0.163 0.000 1.052 92 V CA -0.930 61.414 62.300 0.074 0.000 0.908 92 V CB 2.226 34.063 31.823 0.023 0.000 1.001 92 V HN 0.746 nan 8.190 nan 0.000 0.431 93 K N 2.122 122.647 120.400 0.208 0.000 2.469 93 K HA 0.935 5.259 4.320 0.006 0.000 0.254 93 K C -1.115 175.561 176.600 0.127 0.000 0.939 93 K CA -0.681 55.707 56.287 0.169 0.000 0.812 93 K CB 2.723 35.358 32.500 0.226 0.000 1.301 93 K HN 0.937 nan 8.250 nan 0.000 0.433 94 A N 1.417 124.275 122.820 0.063 0.000 2.590 94 A HA 0.432 4.755 4.320 0.006 0.000 0.296 94 A C -2.030 175.571 177.584 0.028 0.000 1.050 94 A CA -0.797 51.297 52.037 0.095 0.000 0.697 94 A CB 0.785 19.831 19.000 0.078 0.000 1.277 94 A HN 0.793 nan 8.150 nan 0.000 0.411 95 H N 0.629 119.760 119.070 0.102 0.000 2.690 95 H HA 0.652 5.212 4.556 0.006 0.000 0.280 95 H C -0.953 174.495 175.328 0.201 0.000 1.138 95 H CA 0.456 56.568 56.048 0.107 0.000 1.241 95 H CB 0.625 30.431 29.762 0.074 0.000 1.394 95 H HN 0.642 nan 8.280 nan 0.000 0.489 96 Y N 0.457 120.784 120.300 0.044 0.000 2.900 96 Y HA 0.230 4.782 4.550 0.003 0.000 0.318 96 Y C 0.091 175.981 175.900 -0.017 0.000 1.457 96 Y CA -1.303 56.809 58.100 0.020 0.000 1.082 96 Y CB 1.274 39.740 38.460 0.009 0.000 1.419 96 Y HN 0.276 nan 8.280 nan 0.000 0.459 97 K N 0.482 120.372 120.400 -0.850 0.000 2.444 97 K HA 0.158 4.481 4.320 0.006 0.000 0.193 97 K C -0.402 176.002 176.600 -0.327 0.000 1.024 97 K CA 0.620 56.565 56.287 -0.570 0.000 1.077 97 K CB 0.302 32.375 32.500 -0.711 0.000 0.833 97 K HN 0.407 nan 8.250 nan 0.000 0.517 98 T N -0.210 114.267 114.554 -0.129 0.000 3.105 98 T HA 0.348 4.702 4.350 0.006 0.000 0.321 98 T C -0.003 174.727 174.700 0.049 0.000 1.135 98 T CA -0.659 61.410 62.100 -0.053 0.000 1.053 98 T CB 1.265 70.044 68.868 -0.148 0.000 1.133 98 T HN 0.272 nan 8.240 nan 0.000 0.463 99 G N 1.221 110.032 108.800 0.017 0.000 2.846 99 G HA2 0.312 4.276 3.960 0.006 0.000 0.257 99 G HA3 0.312 4.276 3.960 0.006 0.000 0.257 99 G C 0.841 175.769 174.900 0.047 0.000 1.253 99 G CA 0.387 45.503 45.100 0.027 0.000 0.918 99 G HN 1.464 nan 8.290 nan 0.000 0.597 100 V N -2.863 117.073 119.914 0.037 0.000 2.909 100 V HA 0.368 4.492 4.120 0.006 0.000 0.362 100 V C 0.983 177.096 176.094 0.033 0.000 1.356 100 V CA 0.054 62.378 62.300 0.039 0.000 1.195 100 V CB 0.214 32.060 31.823 0.039 0.000 1.256 100 V HN 0.539 nan 8.190 nan 0.000 0.567 101 E N 0.631 120.849 120.200 0.031 0.000 2.051 101 E HA -0.079 4.274 4.350 0.006 0.000 0.192 101 E C 1.951 178.566 176.600 0.026 0.000 0.991 101 E CA 1.747 58.163 56.400 0.027 0.000 0.799 101 E CB -0.320 29.395 29.700 0.025 0.000 0.748 101 E HN 0.438 nan 8.360 nan 0.000 0.449 102 M N 0.593 120.211 119.600 0.030 0.000 2.149 102 M HA -0.140 4.344 4.480 0.006 0.000 0.261 102 M C 1.796 178.107 176.300 0.019 0.000 1.064 102 M CA 1.491 56.807 55.300 0.026 0.000 1.102 102 M CB -0.830 31.791 32.600 0.034 0.000 1.369 102 M HN 0.024 nan 8.290 nan 0.000 0.408 103 E N 0.433 120.645 120.200 0.019 0.000 2.072 103 E HA -0.035 4.319 4.350 0.006 0.000 0.191 103 E C 2.151 178.752 176.600 0.002 0.000 0.985 103 E CA 1.624 58.029 56.400 0.008 0.000 0.801 103 E CB -0.473 29.231 29.700 0.007 0.000 0.750 103 E HN 0.510 nan 8.360 nan 0.000 0.452 104 A N 0.303 123.129 122.820 0.009 0.000 1.969 104 A HA -0.097 4.227 4.320 0.006 0.000 0.218 104 A C 2.141 179.731 177.584 0.010 0.000 1.169 104 A CA 0.942 52.983 52.037 0.008 0.000 0.635 104 A CB -0.522 18.490 19.000 0.019 0.000 0.810 104 A HN 0.192 nan 8.150 nan 0.000 0.445 105 L N -0.968 120.263 121.223 0.014 0.000 2.109 105 L HA -0.111 4.233 4.340 0.006 0.000 0.207 105 L C 2.717 179.593 176.870 0.010 0.000 1.086 105 L CA 1.619 56.468 54.840 0.015 0.000 0.760 105 L CB -0.677 41.392 42.059 0.017 0.000 0.910 105 L HN 0.317 nan 8.230 nan 0.000 0.437 106 T N -0.169 114.388 114.554 0.005 0.000 2.777 106 T HA -0.105 4.249 4.350 0.006 0.000 0.266 106 T C 2.034 176.731 174.700 -0.005 0.000 1.040 106 T CA 1.161 63.261 62.100 -0.001 0.000 1.141 106 T CB -0.180 68.686 68.868 -0.004 0.000 0.868 106 T HN 0.409 nan 8.240 nan 0.000 0.444 107 A N 1.509 124.324 122.820 -0.008 0.000 1.883 107 A HA -0.148 4.176 4.320 0.006 0.000 0.217 107 A C 2.558 180.138 177.584 -0.006 0.000 1.186 107 A CA 2.173 54.201 52.037 -0.015 0.000 0.624 107 A CB -1.308 17.677 19.000 -0.026 0.000 0.822 107 A HN 0.466 nan 8.150 nan 0.000 0.444 108 T N 0.064 114.620 114.554 0.003 0.000 2.777 108 T HA -0.097 4.257 4.350 0.006 0.000 0.266 108 T C 2.278 176.988 174.700 0.018 0.000 1.040 108 T CA 1.635 63.743 62.100 0.014 0.000 1.141 108 T CB -0.334 68.548 68.868 0.023 0.000 0.868 108 T HN 0.499 nan 8.240 nan 0.000 0.444 109 S N 1.103 116.812 115.700 0.014 0.000 2.359 109 S HA -0.089 4.385 4.470 0.006 0.000 0.224 109 S C 2.309 176.913 174.600 0.007 0.000 1.035 109 S CA 0.957 59.165 58.200 0.014 0.000 1.018 109 S CB -0.535 62.667 63.200 0.004 0.000 0.876 109 S HN 0.287 nan 8.310 nan 0.000 0.448 110 V N 1.858 121.770 119.914 -0.002 0.000 2.626 110 V HA -0.111 4.013 4.120 0.006 0.000 0.252 110 V C 2.542 178.638 176.094 0.002 0.000 1.067 110 V CA 1.397 63.693 62.300 -0.008 0.000 1.081 110 V CB -1.192 30.623 31.823 -0.014 0.000 0.686 110 V HN 0.527 nan 8.190 nan 0.000 0.468 111 A N 0.060 122.884 122.820 0.007 0.000 1.898 111 A HA -0.105 4.218 4.320 0.006 0.000 0.216 111 A C 2.192 179.792 177.584 0.027 0.000 1.181 111 A CA 1.531 53.574 52.037 0.011 0.000 0.620 111 A CB -0.462 18.543 19.000 0.007 0.000 0.819 111 A HN 0.486 nan 8.150 nan 0.000 0.442 112 L N -0.620 120.624 121.223 0.035 0.000 2.046 112 L HA -0.177 4.167 4.340 0.006 0.000 0.208 112 L C 2.534 179.468 176.870 0.107 0.000 1.077 112 L CA 1.000 55.876 54.840 0.060 0.000 0.747 112 L CB -0.536 41.563 42.059 0.066 0.000 0.896 112 L HN 0.362 nan 8.230 nan 0.000 0.432 113 L N -0.962 120.299 121.223 0.064 0.000 2.083 113 L HA -0.185 4.158 4.340 0.006 0.000 0.209 113 L C 2.604 179.511 176.870 0.062 0.000 1.083 113 L CA 1.388 56.249 54.840 0.035 0.000 0.752 113 L CB -0.783 41.250 42.059 -0.044 0.000 0.899 113 L HN 0.245 nan 8.230 nan 0.000 0.433 114 T N 0.099 114.681 114.554 0.047 0.000 2.777 114 T HA -0.114 4.240 4.350 0.006 0.000 0.266 114 T C 1.921 176.670 174.700 0.082 0.000 1.040 114 T CA 1.216 63.345 62.100 0.048 0.000 1.141 114 T CB -0.166 68.717 68.868 0.026 0.000 0.868 114 T HN 0.183 nan 8.240 nan 0.000 0.444 115 I N -0.090 120.531 120.570 0.085 0.000 2.163 115 I HA -0.203 3.971 4.170 0.006 0.000 0.243 115 I C 2.491 178.692 176.117 0.140 0.000 1.085 115 I CA 1.291 62.638 61.300 0.078 0.000 1.347 115 I CB -0.360 37.660 38.000 0.033 0.000 1.044 115 I HN 0.390 nan 8.210 nan 0.000 0.408 116 W N 2.458 123.732 121.300 -0.043 0.000 2.333 116 W HA -0.293 4.371 4.660 0.006 0.000 0.316 116 W C 2.253 178.749 176.519 -0.039 0.000 1.215 116 W CA 2.375 59.684 57.345 -0.059 0.000 1.278 116 W CB -0.760 28.633 29.460 -0.111 0.000 1.154 116 W HN 0.297 nan 8.180 nan 0.000 0.486 117 D N -0.551 120.012 120.400 0.273 0.000 2.149 117 D HA -0.240 4.403 4.640 0.006 0.000 0.198 117 D C 2.264 178.649 176.300 0.143 0.000 0.990 117 D CA 2.082 56.172 54.000 0.151 0.000 0.839 117 D CB -0.323 40.511 40.800 0.056 0.000 0.948 117 D HN -0.090 nan 8.370 nan 0.000 0.460 118 M N 0.092 119.773 119.600 0.134 0.000 2.175 118 M HA -0.016 4.467 4.480 0.006 0.000 0.264 118 M C 1.725 178.127 176.300 0.170 0.000 1.063 118 M CA 0.810 56.184 55.300 0.122 0.000 1.119 118 M CB -0.406 32.253 32.600 0.097 0.000 1.377 118 M HN 0.162 nan 8.290 nan 0.000 0.415 119 V N -3.865 116.164 119.914 0.191 0.000 3.121 119 V HA 0.214 4.338 4.120 0.006 0.000 0.344 119 V C 1.544 177.768 176.094 0.216 0.000 1.390 119 V CA -0.233 62.233 62.300 0.277 0.000 1.177 119 V CB -0.574 31.379 31.823 0.216 0.000 1.163 119 V HN 0.212 nan 8.190 nan 0.000 0.484 120 K N 2.349 122.871 120.400 0.203 0.000 2.044 120 K HA -0.205 4.119 4.320 0.006 0.000 0.210 120 K C 2.169 178.875 176.600 0.176 0.000 1.049 120 K CA 2.494 58.961 56.287 0.300 0.000 0.927 120 K CB -0.110 32.564 32.500 0.290 0.000 0.713 120 K HN 0.797 nan 8.250 nan 0.000 0.443 121 K N -0.684 119.666 120.400 -0.083 0.000 2.362 121 K HA -0.149 4.174 4.320 0.006 0.000 0.200 121 K C 1.204 177.625 176.600 -0.299 0.000 1.046 121 K CA 1.433 57.572 56.287 -0.247 0.000 0.952 121 K CB -0.093 32.167 32.500 -0.399 0.000 0.753 121 K HN 0.248 nan 8.250 nan 0.000 0.466 122 Y N 0.790 121.124 120.300 0.056 0.000 2.510 122 Y HA 0.167 4.721 4.550 0.006 0.000 0.273 122 Y C 1.932 177.846 175.900 0.023 0.000 1.119 122 Y CA -0.128 57.985 58.100 0.022 0.000 1.286 122 Y CB 0.391 38.853 38.460 0.003 0.000 1.061 122 Y HN 0.058 nan 8.280 nan 0.000 0.542 123 E N 0.850 121.155 120.200 0.176 0.000 2.276 123 E HA 0.026 4.380 4.350 0.006 0.000 0.193 123 E C 0.248 176.928 176.600 0.134 0.000 0.983 123 E CA 0.299 56.803 56.400 0.174 0.000 0.861 123 E CB 0.111 29.925 29.700 0.190 0.000 0.817 123 E HN 0.366 nan 8.360 nan 0.000 0.485 124 K N 2.584 122.979 120.400 -0.007 0.000 2.436 124 K HA -0.021 4.303 4.320 0.006 0.000 0.275 124 K C 0.179 176.714 176.600 -0.108 0.000 0.999 124 K CA 0.033 56.152 56.287 -0.280 0.000 0.980 124 K CB 0.407 32.736 32.500 -0.285 0.000 0.919 124 K HN 0.043 nan 8.250 nan 0.000 0.484 125 D N 1.165 121.492 120.400 -0.121 0.000 2.432 125 D HA -0.059 4.585 4.640 0.006 0.000 0.258 125 D C 0.944 177.216 176.300 -0.047 0.000 1.146 125 D CA -0.505 53.486 54.000 -0.016 0.000 1.015 125 D CB 0.502 41.314 40.800 0.020 0.000 1.107 125 D HN 0.562 nan 8.370 nan 0.000 0.529 126 E N 0.190 120.381 120.200 -0.015 0.000 2.333 126 E HA -0.251 4.103 4.350 0.006 0.000 0.200 126 E C 0.065 176.645 176.600 -0.033 0.000 1.010 126 E CA 0.940 57.328 56.400 -0.020 0.000 0.841 126 E CB -0.468 29.229 29.700 -0.005 0.000 0.757 126 E HN 0.380 nan 8.360 nan 0.000 0.508 127 N N 0.304 118.977 118.700 -0.045 0.000 2.236 127 N HA 0.106 4.850 4.740 0.006 0.000 0.196 127 N C 0.842 176.309 175.510 -0.071 0.000 1.114 127 N CA 0.819 53.840 53.050 -0.047 0.000 0.859 127 N CB 1.009 39.473 38.487 -0.038 0.000 0.982 127 N HN 0.429 nan 8.380 nan 0.000 0.493 128 G N 0.898 109.632 108.800 -0.110 0.000 2.148 128 G HA2 -0.287 3.676 3.960 0.006 0.000 0.254 128 G HA3 -0.287 3.676 3.960 0.006 0.000 0.254 128 G C 0.134 174.872 174.900 -0.270 0.000 0.981 128 G CA 0.203 45.206 45.100 -0.163 0.000 0.670 128 G HN 0.387 nan 8.290 nan 0.000 0.528 129 Q N -1.621 118.026 119.800 -0.255 0.000 2.166 129 Q HA 0.707 5.051 4.340 0.006 0.000 0.226 129 Q C -0.685 175.061 176.000 -0.424 0.000 0.989 129 Q CA -0.848 54.811 55.803 -0.241 0.000 0.966 129 Q CB 0.882 29.573 28.738 -0.078 0.000 1.173 129 Q HN 0.335 nan 8.270 nan 0.000 0.509 130 Y N 0.547 120.886 120.300 0.066 0.000 2.748 130 Y HA 0.239 4.793 4.550 0.007 0.000 0.359 130 Y C -1.676 174.201 175.900 -0.039 0.000 1.030 130 Y CA -1.574 56.569 58.100 0.072 0.000 1.169 130 Y CB 0.855 39.449 38.460 0.223 0.000 1.127 130 Y HN 0.559 nan 8.280 nan 0.000 0.644 131 P HA -0.061 nan 4.420 nan 0.000 0.231 131 P C 0.143 177.139 177.300 -0.508 0.000 1.168 131 P CA 1.304 64.165 63.100 -0.397 0.000 0.779 131 P CB 0.318 31.620 31.700 -0.663 0.000 0.844 132 Y N -0.734 119.590 120.300 0.040 0.000 2.535 132 Y HA 0.198 4.752 4.550 0.006 0.000 0.264 132 Y C 1.170 177.029 175.900 -0.069 0.000 1.087 132 Y CA -0.133 57.964 58.100 -0.004 0.000 1.285 132 Y CB -0.844 37.606 38.460 -0.017 0.000 1.200 132 Y HN -0.274 nan 8.280 nan 0.000 0.514 133 T N 2.820 117.382 114.554 0.014 0.000 2.834 133 T HA 0.248 4.602 4.350 0.006 0.000 0.298 133 T C -0.277 174.200 174.700 -0.371 0.000 0.966 133 T CA -0.164 61.709 62.100 -0.378 0.000 1.141 133 T CB 0.768 69.149 68.868 -0.812 0.000 0.905 133 T HN 0.277 nan 8.240 nan 0.000 0.535 134 E N 2.914 122.912 120.200 -0.336 0.000 2.347 134 E HA 0.291 4.644 4.350 0.006 0.000 0.285 134 E C -1.376 175.246 176.600 0.037 0.000 0.925 134 E CA -0.666 55.720 56.400 -0.023 0.000 0.779 134 E CB 1.432 31.168 29.700 0.060 0.000 1.233 134 E HN 0.533 nan 8.360 nan 0.000 0.414 135 I N 5.501 126.201 120.570 0.217 0.000 2.322 135 I HA 0.134 4.308 4.170 0.006 0.000 0.292 135 I C 1.305 177.511 176.117 0.148 0.000 1.060 135 I CA -0.157 61.245 61.300 0.171 0.000 1.309 135 I CB 0.816 38.947 38.000 0.217 0.000 1.415 135 I HN 0.543 nan 8.210 nan 0.000 0.492 136 K N 3.457 123.958 120.400 0.169 0.000 1.995 136 K HA 0.016 4.339 4.320 0.006 0.000 0.207 136 K C 0.444 177.122 176.600 0.129 0.000 1.041 136 K CA 1.100 57.493 56.287 0.176 0.000 0.942 136 K CB 0.151 32.814 32.500 0.272 0.000 0.731 136 K HN 0.697 nan 8.250 nan 0.000 0.439 137 S N 0.504 116.285 115.700 0.136 0.000 2.511 137 S HA 0.378 4.851 4.470 0.006 0.000 0.233 137 S C -0.529 174.119 174.600 0.081 0.000 1.104 137 S CA -0.881 57.372 58.200 0.088 0.000 1.129 137 S CB 0.172 63.408 63.200 0.061 0.000 1.159 137 S HN 0.123 nan 8.310 nan 0.000 0.451 138 I N 3.345 123.955 120.570 0.068 0.000 2.441 138 I HA 0.506 4.680 4.170 0.006 0.000 0.287 138 I C 0.533 176.676 176.117 0.042 0.000 1.049 138 I CA -0.252 61.081 61.300 0.056 0.000 1.381 138 I CB 0.764 38.792 38.000 0.047 0.000 1.409 138 I HN 0.574 nan 8.210 nan 0.000 0.523 139 R N 3.867 124.390 120.500 0.038 0.000 2.680 139 R HA 0.482 4.826 4.340 0.006 0.000 0.269 139 R C -1.533 174.784 176.300 0.028 0.000 1.026 139 R CA -0.857 55.261 56.100 0.030 0.000 0.889 139 R CB 2.290 32.606 30.300 0.026 0.000 1.241 139 R HN 0.248 nan 8.270 nan 0.000 0.463 140 V N 4.475 124.403 119.914 0.024 0.000 2.372 140 V HA 0.107 4.230 4.120 0.006 0.000 0.261 140 V C 1.463 177.570 176.094 0.021 0.000 1.055 140 V CA -0.024 62.290 62.300 0.023 0.000 0.930 140 V CB 0.483 32.319 31.823 0.020 0.000 1.031 140 V HN 0.725 nan 8.190 nan 0.000 0.479 141 I N 1.541 122.124 120.570 0.022 0.000 3.226 141 I HA 0.278 4.452 4.170 0.006 0.000 0.277 141 I C 0.814 176.941 176.117 0.017 0.000 1.243 141 I CA 0.714 62.025 61.300 0.019 0.000 1.459 141 I CB 0.102 38.114 38.000 0.021 0.000 1.093 141 I HN 0.656 nan 8.210 nan 0.000 0.453 142 N N 1.719 120.431 118.700 0.019 0.000 3.452 142 N HA 0.248 4.992 4.740 0.006 0.000 0.231 142 N C -2.010 173.511 175.510 0.018 0.000 1.264 142 N CA -0.503 52.557 53.050 0.017 0.000 0.928 142 N CB 2.082 40.578 38.487 0.016 0.000 1.547 142 N HN 0.345 nan 8.380 nan 0.000 0.509 143 K N 1.917 122.325 120.400 0.013 0.000 2.583 143 K HA 0.298 4.622 4.320 0.006 0.000 0.260 143 K C -0.794 175.808 176.600 0.003 0.000 0.931 143 K CA -0.827 55.467 56.287 0.011 0.000 0.849 143 K CB 0.904 33.412 32.500 0.013 0.000 1.347 143 K HN 0.206 nan 8.250 nan 0.000 0.425 144 I N 2.254 122.822 120.570 -0.004 0.000 2.948 144 I HA -0.086 4.088 4.170 0.006 0.000 0.303 144 I C 0.691 176.801 176.117 -0.012 0.000 1.224 144 I CA 0.553 61.845 61.300 -0.013 0.000 1.442 144 I CB 0.082 38.064 38.000 -0.029 0.000 1.328 144 I HN 0.728 nan 8.210 nan 0.000 0.578 145 K N 4.042 124.435 120.400 -0.012 0.000 2.205 145 K HA 0.293 4.617 4.320 0.006 0.000 0.279 145 K C -0.074 176.517 176.600 -0.015 0.000 1.027 145 K CA -0.245 56.036 56.287 -0.010 0.000 0.932 145 K CB 0.988 33.484 32.500 -0.007 0.000 1.032 145 K HN 0.802 nan 8.250 nan 0.000 0.466 146 T N 0.000 114.545 114.554 -0.015 0.000 3.816 146 T HA 0.000 4.354 4.350 0.006 0.000 0.228 146 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 146 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658