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 1tq8_1_C DATA FIRST_RESID 13 DATA SEQUENCE SLSAYKTVVV GTDGSDSSXR AVDRAAQIAG ADAKLIIASA YLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTAPIYEI LHDAKERAHN AGAKNVEERP IVGAPVDALV DATA SEQUENCE NLADEEKADL LVVGNVGLST IAGRLLGSVP ANVSRRAKVD VLIVHTT 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.579 174.600 -0.035 0.000 1.055 13 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 13 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 14 L N 2.931 124.126 121.223 -0.047 0.000 2.410 14 L HA 0.528 4.867 4.340 -0.000 0.000 0.273 14 L C 0.746 177.567 176.870 -0.080 0.000 1.152 14 L CA 0.081 54.880 54.840 -0.069 0.000 0.855 14 L CB 1.351 43.357 42.059 -0.088 0.000 1.129 14 L HN 0.424 nan 8.230 nan 0.000 0.463 15 S N 2.771 118.419 115.700 -0.086 0.000 2.687 15 S HA 0.688 5.157 4.470 -0.000 0.000 0.283 15 S C 0.158 174.673 174.600 -0.141 0.000 1.170 15 S CA -0.496 57.654 58.200 -0.082 0.000 1.008 15 S CB 1.481 64.652 63.200 -0.050 0.000 1.026 15 S HN 0.675 nan 8.310 nan 0.000 0.541 16 A N 1.671 124.426 122.820 -0.109 0.000 2.429 16 A HA 0.390 4.710 4.320 -0.000 0.000 0.242 16 A C -0.592 176.925 177.584 -0.110 0.000 1.088 16 A CA -0.068 51.891 52.037 -0.130 0.000 0.784 16 A CB -0.388 18.595 19.000 -0.028 0.000 1.038 16 A HN 0.822 nan 8.150 nan 0.000 0.501 17 Y N 0.342 120.648 120.300 0.010 0.000 2.578 17 Y HA 0.078 4.627 4.550 -0.000 0.000 0.339 17 Y C 1.513 177.415 175.900 0.004 0.000 1.231 17 Y CA 0.033 58.139 58.100 0.009 0.000 1.461 17 Y CB 0.645 39.109 38.460 0.007 0.000 1.323 17 Y HN 0.610 nan 8.280 nan 0.000 0.590 18 K N 0.432 120.939 120.400 0.178 0.000 2.225 18 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 18 K C 0.126 176.768 176.600 0.070 0.000 1.047 18 K CA 0.701 57.044 56.287 0.093 0.000 0.970 18 K CB 0.034 32.572 32.500 0.063 0.000 0.939 18 K HN 0.486 nan 8.250 nan 0.000 0.472 19 T N 2.512 117.103 114.554 0.062 0.000 2.821 19 T HA 0.381 4.731 4.350 -0.000 0.000 0.307 19 T C -0.540 174.152 174.700 -0.014 0.000 1.034 19 T CA -0.471 61.641 62.100 0.019 0.000 0.953 19 T CB 1.543 70.416 68.868 0.008 0.000 0.968 19 T HN -0.272 nan 8.240 nan 0.000 0.462 20 V N 4.485 124.381 119.914 -0.030 0.000 2.370 20 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 20 V C 0.093 176.145 176.094 -0.070 0.000 1.029 20 V CA -0.753 61.500 62.300 -0.079 0.000 0.870 20 V CB 1.425 33.203 31.823 -0.075 0.000 0.984 20 V HN 0.637 nan 8.190 nan 0.000 0.451 21 V N 5.861 125.726 119.914 -0.081 0.000 2.398 21 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 21 V C -0.116 175.937 176.094 -0.068 0.000 1.026 21 V CA -0.549 61.713 62.300 -0.063 0.000 0.868 21 V CB 1.862 33.651 31.823 -0.055 0.000 0.982 21 V HN 0.612 nan 8.190 nan 0.000 0.443 22 V N 4.143 124.023 119.914 -0.056 0.000 2.680 22 V HA 0.946 5.065 4.120 -0.000 0.000 0.309 22 V C 0.337 176.407 176.094 -0.041 0.000 1.052 22 V CA 0.023 62.292 62.300 -0.052 0.000 0.908 22 V CB 2.094 33.886 31.823 -0.052 0.000 1.001 22 V HN 0.963 nan 8.190 nan 0.000 0.431 23 G N 2.415 111.193 108.800 -0.036 0.000 2.400 23 G HA2 0.651 4.611 3.960 -0.000 0.000 0.333 23 G HA3 0.651 4.611 3.960 -0.000 0.000 0.333 23 G C -0.645 174.240 174.900 -0.025 0.000 1.143 23 G CA -0.212 44.871 45.100 -0.028 0.000 0.914 23 G HN 1.030 nan 8.290 nan 0.000 0.480 24 T N -0.929 113.613 114.554 -0.021 0.000 2.885 24 T HA 0.426 4.776 4.350 -0.000 0.000 0.322 24 T C -0.855 173.836 174.700 -0.015 0.000 1.387 24 T CA -0.303 61.786 62.100 -0.018 0.000 1.041 24 T CB 1.948 70.805 68.868 -0.019 0.000 1.287 24 T HN 0.573 nan 8.240 nan 0.000 0.491 25 D N 0.811 121.203 120.400 -0.012 0.000 2.503 25 D HA 0.308 4.947 4.640 -0.000 0.000 0.218 25 D C 1.414 177.710 176.300 -0.007 0.000 1.183 25 D CA 0.736 54.729 54.000 -0.011 0.000 0.827 25 D CB 0.008 40.800 40.800 -0.013 0.000 1.034 25 D HN 1.164 nan 8.370 nan 0.000 0.510 26 G N 0.663 109.461 108.800 -0.005 0.000 2.241 26 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 26 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 26 G C 0.600 175.501 174.900 0.001 0.000 0.998 26 G CA 0.445 45.546 45.100 0.001 0.000 0.621 26 G HN 0.874 nan 8.290 nan 0.000 0.519 27 S N 0.453 116.151 115.700 -0.003 0.000 2.617 27 S HA 0.422 4.891 4.470 -0.000 0.000 0.255 27 S C 1.076 175.674 174.600 -0.003 0.000 1.318 27 S CA 0.674 58.872 58.200 -0.003 0.000 0.978 27 S CB 0.862 64.059 63.200 -0.005 0.000 0.961 27 S HN 0.092 nan 8.310 nan 0.000 0.582 28 D N 0.863 121.261 120.400 -0.002 0.000 2.097 28 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 28 D C 2.194 178.492 176.300 -0.005 0.000 0.984 28 D CA 1.654 55.653 54.000 -0.002 0.000 0.826 28 D CB -0.935 39.864 40.800 -0.001 0.000 0.973 28 D HN 0.549 nan 8.370 nan 0.000 0.460 29 S N 0.083 115.780 115.700 -0.006 0.000 2.359 29 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 29 S C 1.265 175.859 174.600 -0.010 0.000 1.038 29 S CA 1.131 59.326 58.200 -0.007 0.000 1.051 29 S CB -0.246 62.949 63.200 -0.008 0.000 0.944 29 S HN 0.148 nan 8.310 nan 0.000 0.433 33 A N 1.544 124.354 122.820 -0.016 0.000 1.940 33 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 33 A C 2.077 179.645 177.584 -0.027 0.000 1.176 33 A CA 1.887 53.911 52.037 -0.022 0.000 0.631 33 A CB -0.451 18.534 19.000 -0.024 0.000 0.814 33 A HN 0.069 nan 8.150 nan 0.000 0.446 34 V N 0.458 120.356 119.914 -0.027 0.000 2.358 34 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 34 V C 2.209 178.284 176.094 -0.032 0.000 1.047 34 V CA 2.207 64.487 62.300 -0.034 0.000 1.035 34 V CB -0.773 31.030 31.823 -0.034 0.000 0.658 34 V HN 0.505 nan 8.190 nan 0.000 0.452 35 D N -0.017 120.370 120.400 -0.023 0.000 2.092 35 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 35 D C 2.311 178.602 176.300 -0.015 0.000 0.994 35 D CA 1.602 55.592 54.000 -0.017 0.000 0.828 35 D CB -0.305 40.489 40.800 -0.010 0.000 0.963 35 D HN 0.205 nan 8.370 nan 0.000 0.450 36 R N 1.291 121.782 120.500 -0.014 0.000 2.083 36 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 36 R C 2.011 178.302 176.300 -0.016 0.000 1.137 36 R CA 1.956 58.049 56.100 -0.011 0.000 0.951 36 R CB -0.947 29.346 30.300 -0.011 0.000 0.851 36 R HN 0.109 nan 8.270 nan 0.000 0.434 37 A N 0.084 122.887 122.820 -0.029 0.000 1.908 37 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 37 A C 2.389 179.954 177.584 -0.032 0.000 1.181 37 A CA 1.947 53.960 52.037 -0.039 0.000 0.627 37 A CB -1.078 17.892 19.000 -0.051 0.000 0.818 37 A HN 0.514 nan 8.150 nan 0.000 0.445 38 A N -1.142 121.659 122.820 -0.033 0.000 1.873 38 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 38 A C 2.189 179.766 177.584 -0.012 0.000 1.186 38 A CA 1.744 53.761 52.037 -0.034 0.000 0.616 38 A CB -0.589 18.386 19.000 -0.042 0.000 0.823 38 A HN 0.524 nan 8.150 nan 0.000 0.442 39 Q N 0.028 119.825 119.800 -0.005 0.000 2.197 39 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 39 Q C 1.900 177.911 176.000 0.020 0.000 0.984 39 Q CA 1.903 57.710 55.803 0.008 0.000 0.869 39 Q CB -0.255 28.488 28.738 0.008 0.000 0.906 39 Q HN 0.756 nan 8.270 nan 0.000 0.426 40 I N -0.034 120.550 120.570 0.023 0.000 2.400 40 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 40 I C 2.408 178.559 176.117 0.058 0.000 1.109 40 I CA 0.773 62.105 61.300 0.053 0.000 1.425 40 I CB -0.425 37.610 38.000 0.059 0.000 1.094 40 I HN 0.095 nan 8.210 nan 0.000 0.425 41 A N 0.789 123.626 122.820 0.029 0.000 1.972 41 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 41 A C 1.924 179.524 177.584 0.026 0.000 1.169 41 A CA 1.362 53.416 52.037 0.027 0.000 0.635 41 A CB -1.146 17.852 19.000 -0.003 0.000 0.810 41 A HN 0.521 nan 8.150 nan 0.000 0.446 42 G N -1.233 107.578 108.800 0.019 0.000 2.652 42 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.318 42 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.318 42 G C 1.241 176.153 174.900 0.020 0.000 1.295 42 G CA 1.678 46.790 45.100 0.020 0.000 0.999 42 G HN 1.580 nan 8.290 nan 0.000 0.548 43 A N -1.960 120.874 122.820 0.023 0.000 2.108 43 A HA 0.412 4.732 4.320 -0.000 0.000 0.206 43 A C 1.537 179.136 177.584 0.024 0.000 1.212 43 A CA 1.444 53.496 52.037 0.026 0.000 0.843 43 A CB 0.391 19.407 19.000 0.025 0.000 0.902 43 A HN 0.493 nan 8.150 nan 0.000 0.477 44 D N 0.585 120.999 120.400 0.023 0.000 2.358 44 D HA 0.442 5.082 4.640 -0.000 0.000 0.224 44 D C 0.190 176.506 176.300 0.027 0.000 1.123 44 D CA 0.625 54.639 54.000 0.022 0.000 0.833 44 D CB 0.599 41.410 40.800 0.019 0.000 0.946 44 D HN 0.393 nan 8.370 nan 0.000 0.505 45 A N 0.426 123.263 122.820 0.028 0.000 2.498 45 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 45 A C -0.469 177.127 177.584 0.020 0.000 1.075 45 A CA -0.750 51.307 52.037 0.033 0.000 0.714 45 A CB 2.202 21.232 19.000 0.050 0.000 1.299 45 A HN -0.053 nan 8.150 nan 0.000 0.407 46 K N 0.781 121.191 120.400 0.017 0.000 2.258 46 K HA 0.514 4.834 4.320 -0.000 0.000 0.284 46 K C -1.426 175.169 176.600 -0.009 0.000 1.051 46 K CA -0.387 55.903 56.287 0.005 0.000 0.923 46 K CB 0.693 33.197 32.500 0.007 0.000 1.046 46 K HN 0.538 nan 8.250 nan 0.000 0.474 47 L N 7.136 128.344 121.223 -0.025 0.000 2.295 47 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 47 L C -1.241 175.602 176.870 -0.045 0.000 1.018 47 L CA -0.240 54.575 54.840 -0.043 0.000 0.841 47 L CB 0.931 42.952 42.059 -0.063 0.000 1.218 47 L HN 0.596 nan 8.230 nan 0.000 0.424 48 I N 6.434 126.981 120.570 -0.038 0.000 2.307 48 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 48 I C -0.283 175.812 176.117 -0.036 0.000 1.021 48 I CA -0.343 60.938 61.300 -0.031 0.000 1.224 48 I CB 1.058 39.044 38.000 -0.023 0.000 1.376 48 I HN 0.493 nan 8.210 nan 0.000 0.470 49 I N 6.237 126.787 120.570 -0.034 0.000 2.325 49 I HA 0.441 4.610 4.170 -0.000 0.000 0.291 49 I C 0.485 176.589 176.117 -0.021 0.000 1.019 49 I CA -0.101 61.180 61.300 -0.033 0.000 1.302 49 I CB 1.185 39.162 38.000 -0.038 0.000 1.401 49 I HN 0.594 nan 8.210 nan 0.000 0.485 50 A N 4.864 127.670 122.820 -0.023 0.000 2.337 50 A HA 0.821 5.141 4.320 -0.000 0.000 0.331 50 A C -0.441 177.131 177.584 -0.019 0.000 1.137 50 A CA -0.472 51.554 52.037 -0.019 0.000 0.807 50 A CB 1.743 20.732 19.000 -0.019 0.000 1.250 50 A HN 0.570 nan 8.150 nan 0.000 0.468 51 S N -0.241 115.448 115.700 -0.019 0.000 2.546 51 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 51 S C -0.484 174.114 174.600 -0.003 0.000 1.140 51 S CA 0.095 58.285 58.200 -0.017 0.000 0.920 51 S CB 1.269 64.453 63.200 -0.026 0.000 1.083 51 S HN 1.882 nan 8.310 nan 0.000 0.476 52 A N 3.449 126.272 122.820 0.004 0.000 2.409 52 A HA 0.488 4.808 4.320 -0.000 0.000 0.262 52 A C -0.838 176.780 177.584 0.057 0.000 1.113 52 A CA -0.113 51.938 52.037 0.023 0.000 0.790 52 A CB -0.081 18.920 19.000 0.001 0.000 1.046 52 A HN 0.914 nan 8.150 nan 0.000 0.496 53 Y N 4.216 124.478 120.300 -0.064 0.000 2.425 53 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 53 Y C -0.817 175.054 175.900 -0.047 0.000 0.976 53 Y CA -1.446 56.611 58.100 -0.071 0.000 1.190 53 Y CB 0.739 39.153 38.460 -0.077 0.000 1.136 53 Y HN 0.538 nan 8.280 nan 0.000 0.517 54 L N 6.812 127.789 121.223 -0.410 0.000 2.563 54 L HA 0.589 4.929 4.340 -0.000 0.000 0.259 54 L C -2.510 174.136 176.870 -0.373 0.000 1.034 54 L CA -1.827 52.780 54.840 -0.389 0.000 0.899 54 L CB -0.214 41.739 42.059 -0.178 0.000 1.159 54 L HN 0.413 nan 8.230 nan 0.000 0.456 77 A N 4.422 127.379 122.820 0.228 0.000 2.561 77 A HA 0.505 4.825 4.320 -0.000 0.000 0.234 77 A C -1.180 176.489 177.584 0.142 0.000 1.055 77 A CA -0.689 51.454 52.037 0.176 0.000 0.756 77 A CB -0.445 18.631 19.000 0.126 0.000 0.986 77 A HN 0.753 nan 8.150 nan 0.000 0.505 78 P HA -0.140 nan 4.420 nan 0.000 0.223 78 P C 1.266 178.585 177.300 0.031 0.000 1.144 78 P CA 0.701 63.840 63.100 0.065 0.000 0.783 78 P CB 0.072 31.803 31.700 0.051 0.000 0.771 79 I N -2.009 118.543 120.570 -0.030 0.000 2.394 79 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 79 I C 1.609 177.618 176.117 -0.179 0.000 1.136 79 I CA 1.345 62.573 61.300 -0.120 0.000 1.425 79 I CB -0.096 37.795 38.000 -0.181 0.000 1.079 79 I HN -0.055 nan 8.210 nan 0.000 0.425 80 Y N 0.727 121.050 120.300 0.038 0.000 2.421 80 Y HA -0.230 4.319 4.550 -0.000 0.000 0.292 80 Y C 2.510 178.448 175.900 0.063 0.000 1.136 80 Y CA 1.436 59.557 58.100 0.034 0.000 1.255 80 Y CB -0.155 38.310 38.460 0.008 0.000 0.991 80 Y HN 0.305 nan 8.280 nan 0.000 0.552 81 E N 0.568 120.865 120.200 0.161 0.000 2.158 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 81 E C 1.926 178.611 176.600 0.140 0.000 0.982 81 E CA 0.785 57.268 56.400 0.139 0.000 0.823 81 E CB -0.121 29.632 29.700 0.087 0.000 0.766 81 E HN 0.487 nan 8.360 nan 0.000 0.468 82 I N 0.835 121.456 120.570 0.084 0.000 2.252 82 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 82 I C 2.281 178.433 176.117 0.059 0.000 1.102 82 I CA 0.786 62.120 61.300 0.056 0.000 1.385 82 I CB -0.109 37.903 38.000 0.020 0.000 1.064 82 I HN 0.207 nan 8.210 nan 0.000 0.414 83 L N -0.145 121.118 121.223 0.065 0.000 2.141 83 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 83 L C 2.665 179.593 176.870 0.096 0.000 1.094 83 L CA 1.359 56.239 54.840 0.065 0.000 0.763 83 L CB -0.764 41.341 42.059 0.077 0.000 0.908 83 L HN 0.355 nan 8.230 nan 0.000 0.437 84 H N 0.101 119.212 119.070 0.068 0.000 2.357 84 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 84 H C 1.870 177.231 175.328 0.055 0.000 1.082 84 H CA 1.837 57.926 56.048 0.069 0.000 1.342 84 H CB 0.121 29.928 29.762 0.074 0.000 1.389 84 H HN 0.220 nan 8.280 nan 0.000 0.511 85 D N 0.409 120.833 120.400 0.040 0.000 2.117 85 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 85 D C 2.239 178.503 176.300 -0.060 0.000 0.982 85 D CA 1.285 55.275 54.000 -0.017 0.000 0.828 85 D CB -0.568 40.268 40.800 0.061 0.000 0.967 85 D HN 0.559 nan 8.370 nan 0.000 0.464 86 A N 1.137 123.937 122.820 -0.034 0.000 1.902 86 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 86 A C 2.121 179.657 177.584 -0.080 0.000 1.181 86 A CA 1.772 53.782 52.037 -0.044 0.000 0.623 86 A CB -0.480 18.503 19.000 -0.029 0.000 0.818 86 A HN 0.142 nan 8.150 nan 0.000 0.443 87 K N -0.220 120.119 120.400 -0.101 0.000 2.057 87 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 87 K C 1.932 178.458 176.600 -0.123 0.000 1.049 87 K CA 1.682 57.888 56.287 -0.135 0.000 0.931 87 K CB -0.140 32.305 32.500 -0.092 0.000 0.714 87 K HN 0.640 nan 8.250 nan 0.000 0.440 88 E N -0.236 119.892 120.200 -0.120 0.000 2.106 88 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 88 E C 2.129 178.730 176.600 0.002 0.000 0.984 88 E CA 0.507 56.894 56.400 -0.022 0.000 0.806 88 E CB 0.100 29.733 29.700 -0.111 0.000 0.750 88 E HN 0.167 nan 8.360 nan 0.000 0.458 89 R N 0.635 121.111 120.500 -0.039 0.000 2.073 89 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 89 R C 2.257 178.535 176.300 -0.036 0.000 1.134 89 R CA 1.242 57.327 56.100 -0.025 0.000 0.952 89 R CB -0.809 29.473 30.300 -0.029 0.000 0.850 89 R HN 0.155 nan 8.270 nan 0.000 0.433 90 A N 0.946 123.713 122.820 -0.089 0.000 1.940 90 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 90 A C 1.970 179.478 177.584 -0.125 0.000 1.176 90 A CA 1.429 53.387 52.037 -0.131 0.000 0.631 90 A CB -0.641 18.234 19.000 -0.208 0.000 0.814 90 A HN 0.321 nan 8.150 nan 0.000 0.446 91 H N -0.105 118.946 119.070 -0.032 0.000 2.326 91 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 91 H C 1.463 176.780 175.328 -0.018 0.000 1.081 91 H CA 1.449 57.482 56.048 -0.025 0.000 1.334 91 H CB -0.461 29.281 29.762 -0.033 0.000 1.385 91 H HN 0.610 nan 8.280 nan 0.000 0.504 92 N N 0.460 119.222 118.700 0.103 0.000 2.626 92 N HA -0.001 4.739 4.740 -0.000 0.000 0.193 92 N C 1.099 176.628 175.510 0.031 0.000 1.213 92 N CA 0.309 53.391 53.050 0.053 0.000 0.914 92 N CB 0.322 38.829 38.487 0.034 0.000 0.994 92 N HN 0.248 nan 8.380 nan 0.000 0.447 93 A N -0.508 122.327 122.820 0.024 0.000 2.287 93 A HA 0.467 4.787 4.320 -0.000 0.000 0.214 93 A C 1.479 179.072 177.584 0.015 0.000 1.228 93 A CA 0.625 52.668 52.037 0.011 0.000 0.939 93 A CB 0.583 19.580 19.000 -0.005 0.000 0.992 93 A HN 0.256 nan 8.150 nan 0.000 0.502 94 G N -1.678 107.138 108.800 0.027 0.000 2.367 94 G HA2 0.243 4.202 3.960 -0.000 0.000 0.181 94 G HA3 0.243 4.202 3.960 -0.000 0.000 0.181 94 G C 0.416 175.333 174.900 0.029 0.000 1.000 94 G CA -0.005 45.113 45.100 0.030 0.000 0.693 94 G HN 1.419 nan 8.290 nan 0.000 0.480 95 A N 0.628 123.449 122.820 0.001 0.000 2.450 95 A HA 0.676 4.996 4.320 -0.000 0.000 0.255 95 A C 1.276 178.866 177.584 0.010 0.000 1.096 95 A CA 0.753 52.772 52.037 -0.030 0.000 0.778 95 A CB 0.586 19.524 19.000 -0.103 0.000 1.031 95 A HN 0.141 nan 8.150 nan 0.000 0.494 96 K N 1.828 122.251 120.400 0.039 0.000 2.214 96 K HA 0.038 4.358 4.320 -0.000 0.000 0.210 96 K C -0.007 176.650 176.600 0.095 0.000 1.036 96 K CA 0.769 57.123 56.287 0.111 0.000 0.958 96 K CB -0.537 32.010 32.500 0.078 0.000 0.973 96 K HN 0.725 nan 8.250 nan 0.000 0.466 97 N N 2.058 120.781 118.700 0.039 0.000 3.103 97 N HA 0.072 4.812 4.740 -0.000 0.000 0.305 97 N C -0.839 174.664 175.510 -0.011 0.000 1.232 97 N CA 0.041 53.108 53.050 0.028 0.000 1.190 97 N CB 0.027 38.526 38.487 0.020 0.000 1.461 97 N HN -0.120 nan 8.380 nan 0.000 0.538 98 V N 0.696 120.585 119.914 -0.041 0.000 2.539 98 V HA 0.451 4.570 4.120 -0.000 0.000 0.292 98 V C 0.279 176.351 176.094 -0.037 0.000 1.045 98 V CA -0.767 61.467 62.300 -0.109 0.000 0.945 98 V CB 1.384 33.005 31.823 -0.336 0.000 0.993 98 V HN 0.550 nan 8.190 nan 0.000 0.464 99 E N 2.679 122.860 120.200 -0.032 0.000 2.343 99 E HA 0.557 4.907 4.350 -0.000 0.000 0.278 99 E C -1.140 175.461 176.600 0.001 0.000 0.910 99 E CA -0.969 55.432 56.400 0.002 0.000 0.757 99 E CB 2.239 31.945 29.700 0.011 0.000 1.218 99 E HN 0.775 nan 8.360 nan 0.000 0.435 100 E N 3.014 123.231 120.200 0.028 0.000 2.250 100 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 100 E C -0.618 176.008 176.600 0.043 0.000 1.033 100 E CA -1.093 55.329 56.400 0.037 0.000 0.888 100 E CB 2.050 31.796 29.700 0.077 0.000 1.151 100 E HN 0.515 nan 8.360 nan 0.000 0.412 101 R N 1.664 122.183 120.500 0.031 0.000 2.572 101 R HA 0.267 4.607 4.340 -0.000 0.000 0.273 101 R C -2.968 173.333 176.300 0.001 0.000 1.168 101 R CA -1.619 54.498 56.100 0.027 0.000 1.021 101 R CB 2.182 32.490 30.300 0.013 0.000 1.249 101 R HN 0.466 nan 8.270 nan 0.000 0.423 102 P HA 0.253 nan 4.420 nan 0.000 0.284 102 P C -0.569 176.720 177.300 -0.017 0.000 1.253 102 P CA -0.513 62.552 63.100 -0.058 0.000 0.800 102 P CB 0.702 32.316 31.700 -0.144 0.000 0.961 103 I N 3.456 124.028 120.570 0.003 0.000 2.353 103 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 103 I C 0.080 176.230 176.117 0.056 0.000 0.992 103 I CA -0.463 60.849 61.300 0.020 0.000 1.268 103 I CB 1.370 39.378 38.000 0.013 0.000 1.387 103 I HN 0.061 nan 8.210 nan 0.000 0.478 104 V N 5.479 125.424 119.914 0.051 0.000 2.555 104 V HA 0.820 4.939 4.120 -0.000 0.000 0.302 104 V C 0.553 176.681 176.094 0.057 0.000 1.038 104 V CA 0.337 62.687 62.300 0.082 0.000 0.887 104 V CB 1.517 33.381 31.823 0.068 0.000 0.991 104 V HN 1.089 nan 8.190 nan 0.000 0.434 105 G N 4.168 113.005 108.800 0.061 0.000 2.598 105 G HA2 0.103 4.063 3.960 -0.000 0.000 0.244 105 G HA3 0.103 4.063 3.960 -0.000 0.000 0.244 105 G C 0.351 175.261 174.900 0.016 0.000 1.302 105 G CA -0.080 45.039 45.100 0.032 0.000 0.903 105 G HN 1.984 nan 8.290 nan 0.000 0.575 106 A N 1.684 124.509 122.820 0.008 0.000 2.540 106 A HA 0.474 4.794 4.320 -0.000 0.000 0.264 106 A C 0.243 177.828 177.584 0.002 0.000 1.080 106 A CA 0.809 52.846 52.037 0.001 0.000 0.776 106 A CB -0.102 18.898 19.000 0.000 0.000 1.011 106 A HN 0.732 nan 8.150 nan 0.000 0.514 107 P HA -0.166 nan 4.420 nan 0.000 0.216 107 P C 1.543 178.840 177.300 -0.005 0.000 1.150 107 P CA 1.403 64.502 63.100 -0.001 0.000 0.837 107 P CB 0.036 31.733 31.700 -0.005 0.000 0.786 108 V N 1.220 121.130 119.914 -0.007 0.000 2.270 108 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 108 V C 2.333 178.422 176.094 -0.008 0.000 1.043 108 V CA 2.368 64.663 62.300 -0.009 0.000 1.014 108 V CB -1.383 30.435 31.823 -0.008 0.000 0.645 108 V HN 0.032 nan 8.190 nan 0.000 0.447 109 D N 0.359 120.756 120.400 -0.005 0.000 2.149 109 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 109 D C 2.177 178.475 176.300 -0.003 0.000 0.990 109 D CA 1.666 55.664 54.000 -0.004 0.000 0.839 109 D CB -0.340 40.459 40.800 -0.001 0.000 0.948 109 D HN 0.439 nan 8.370 nan 0.000 0.460 110 A N 0.500 123.319 122.820 -0.001 0.000 1.877 110 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 110 A C 2.166 179.747 177.584 -0.006 0.000 1.186 110 A CA 1.000 53.037 52.037 -0.000 0.000 0.620 110 A CB -0.801 18.203 19.000 0.005 0.000 0.822 110 A HN 0.243 nan 8.150 nan 0.000 0.443 111 L N -0.109 121.109 121.223 -0.009 0.000 2.042 111 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 111 L C 2.418 179.276 176.870 -0.020 0.000 1.076 111 L CA 1.819 56.650 54.840 -0.016 0.000 0.749 111 L CB -0.452 41.595 42.059 -0.019 0.000 0.893 111 L HN 0.160 nan 8.230 nan 0.000 0.432 112 V N -0.022 119.882 119.914 -0.017 0.000 2.407 112 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 112 V C 2.375 178.458 176.094 -0.017 0.000 1.055 112 V CA 1.926 64.214 62.300 -0.019 0.000 1.049 112 V CB -0.872 30.942 31.823 -0.015 0.000 0.662 112 V HN 0.646 nan 8.190 nan 0.000 0.455 113 N N 0.047 118.740 118.700 -0.012 0.000 2.142 113 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 113 N C 1.666 177.169 175.510 -0.011 0.000 1.023 113 N CA 1.384 54.429 53.050 -0.009 0.000 0.852 113 N CB -0.221 38.264 38.487 -0.004 0.000 0.998 113 N HN 0.352 nan 8.380 nan 0.000 0.424 114 L N 0.413 121.629 121.223 -0.012 0.000 2.056 114 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 114 L C 2.102 178.961 176.870 -0.019 0.000 1.078 114 L CA 1.929 56.761 54.840 -0.013 0.000 0.749 114 L CB -1.191 40.860 42.059 -0.014 0.000 0.901 114 L HN 0.230 nan 8.230 nan 0.000 0.433 115 A N -0.775 122.030 122.820 -0.026 0.000 1.902 115 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 115 A C 1.975 179.541 177.584 -0.031 0.000 1.181 115 A CA 1.852 53.868 52.037 -0.035 0.000 0.623 115 A CB -0.814 18.157 19.000 -0.048 0.000 0.818 115 A HN 0.529 nan 8.150 nan 0.000 0.443 116 D N -0.921 119.463 120.400 -0.026 0.000 2.178 116 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 116 D C 1.845 178.137 176.300 -0.014 0.000 0.974 116 D CA 1.366 55.354 54.000 -0.021 0.000 0.841 116 D CB -0.150 40.640 40.800 -0.017 0.000 0.953 116 D HN 0.546 nan 8.370 nan 0.000 0.478 117 E N 0.204 120.397 120.200 -0.011 0.000 2.230 117 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 117 E C 1.157 177.753 176.600 -0.006 0.000 0.987 117 E CA 0.655 57.051 56.400 -0.007 0.000 0.841 117 E CB 0.303 30.000 29.700 -0.005 0.000 0.783 117 E HN 0.044 nan 8.360 nan 0.000 0.481 118 E N 0.303 120.497 120.200 -0.009 0.000 2.501 118 E HA 0.044 4.394 4.350 -0.000 0.000 0.201 118 E C -0.347 176.248 176.600 -0.008 0.000 1.016 118 E CA 0.005 56.400 56.400 -0.008 0.000 0.920 118 E CB 0.599 30.293 29.700 -0.010 0.000 1.023 118 E HN 0.047 nan 8.360 nan 0.000 0.474 119 K N -0.329 120.064 120.400 -0.011 0.000 3.035 119 K HA -0.196 4.124 4.320 -0.000 0.000 0.262 119 K C 0.086 176.678 176.600 -0.012 0.000 1.024 119 K CA 0.806 57.087 56.287 -0.010 0.000 0.748 119 K CB -2.725 29.775 32.500 0.000 0.000 1.247 119 K HN 0.217 nan 8.250 nan 0.000 0.482 120 A N 1.403 124.208 122.820 -0.026 0.000 2.483 120 A HA 0.228 4.547 4.320 -0.000 0.000 0.238 120 A C 0.952 178.511 177.584 -0.042 0.000 1.070 120 A CA 0.502 52.519 52.037 -0.033 0.000 0.770 120 A CB 0.154 19.124 19.000 -0.050 0.000 1.008 120 A HN 0.377 nan 8.150 nan 0.000 0.497 121 D N -0.537 119.853 120.400 -0.018 0.000 2.513 121 D HA 0.395 5.035 4.640 -0.000 0.000 0.222 121 D C -0.485 175.762 176.300 -0.087 0.000 1.210 121 D CA -0.112 53.902 54.000 0.023 0.000 0.825 121 D CB 0.339 41.255 40.800 0.195 0.000 1.037 121 D HN 0.284 nan 8.370 nan 0.000 0.506 122 L N 0.532 121.626 121.223 -0.216 0.000 2.676 122 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 122 L C -2.175 174.554 176.870 -0.235 0.000 0.932 122 L CA -0.578 54.028 54.840 -0.389 0.000 0.932 122 L CB 1.565 43.103 42.059 -0.869 0.000 1.355 122 L HN 0.005 nan 8.230 nan 0.000 0.421 123 L N 5.306 126.423 121.223 -0.177 0.000 2.325 123 L HA 0.877 5.217 4.340 -0.000 0.000 0.278 123 L C -0.807 175.996 176.870 -0.113 0.000 1.023 123 L CA -1.119 53.650 54.840 -0.118 0.000 0.811 123 L CB 1.974 43.983 42.059 -0.082 0.000 1.249 123 L HN 0.351 nan 8.230 nan 0.000 0.431 124 V N 2.689 122.550 119.914 -0.089 0.000 2.760 124 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 124 V C -0.426 175.637 176.094 -0.051 0.000 1.077 124 V CA -0.669 61.588 62.300 -0.073 0.000 0.910 124 V CB 2.442 34.219 31.823 -0.077 0.000 1.008 124 V HN 0.570 nan 8.190 nan 0.000 0.424 125 V N 0.887 120.777 119.914 -0.040 0.000 3.049 125 V HA 1.022 5.141 4.120 -0.000 0.000 0.309 125 V C 0.157 176.236 176.094 -0.024 0.000 1.148 125 V CA -0.480 61.802 62.300 -0.030 0.000 0.990 125 V CB 1.812 33.620 31.823 -0.026 0.000 1.039 125 V HN 1.012 nan 8.190 nan 0.000 0.430 126 G N 1.079 109.867 108.800 -0.020 0.000 2.395 126 G HA2 0.400 4.359 3.960 -0.000 0.000 0.283 126 G HA3 0.400 4.359 3.960 -0.000 0.000 0.283 126 G C -0.290 174.602 174.900 -0.014 0.000 1.178 126 G CA -0.467 44.623 45.100 -0.016 0.000 0.837 126 G HN 0.887 nan 8.290 nan 0.000 0.518 127 N N -0.553 118.140 118.700 -0.011 0.000 2.453 127 N HA 0.343 5.082 4.740 -0.000 0.000 0.253 127 N C -0.469 175.036 175.510 -0.009 0.000 1.252 127 N CA 0.025 53.069 53.050 -0.009 0.000 0.917 127 N CB 1.445 39.928 38.487 -0.007 0.000 1.117 127 N HN 0.403 nan 8.380 nan 0.000 0.442 128 V N 0.152 120.061 119.914 -0.009 0.000 3.225 128 V HA 0.845 4.965 4.120 -0.000 0.000 0.293 128 V C -0.511 175.578 176.094 -0.008 0.000 1.405 128 V CA 0.211 62.506 62.300 -0.008 0.000 1.038 128 V CB 1.467 33.284 31.823 -0.010 0.000 1.123 128 V HN 0.896 nan 8.190 nan 0.000 0.447 129 G N 3.055 111.850 108.800 -0.007 0.000 2.441 129 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 129 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 129 G C -2.287 172.609 174.900 -0.007 0.000 1.393 129 G CA -0.686 44.410 45.100 -0.007 0.000 0.796 129 G HN 0.909 nan 8.290 nan 0.000 0.494 130 L N 0.525 121.744 121.223 -0.006 0.000 2.331 130 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 130 L C 1.238 178.105 176.870 -0.005 0.000 1.022 130 L CA -0.744 54.092 54.840 -0.006 0.000 0.812 130 L CB 2.256 44.311 42.059 -0.007 0.000 1.257 130 L HN 0.676 nan 8.230 nan 0.000 0.435 131 S N -2.016 113.681 115.700 -0.005 0.000 2.582 131 S HA 0.081 4.551 4.470 -0.000 0.000 0.234 131 S C 0.547 175.144 174.600 -0.004 0.000 0.961 131 S CA -0.427 57.771 58.200 -0.004 0.000 0.953 131 S CB -0.540 62.658 63.200 -0.004 0.000 0.800 131 S HN 0.752 nan 8.310 nan 0.000 0.471 132 T N -0.754 113.797 114.554 -0.004 0.000 2.847 132 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 132 T C 1.416 176.114 174.700 -0.004 0.000 0.984 132 T CA -0.848 61.250 62.100 -0.004 0.000 0.988 132 T CB 0.352 69.218 68.868 -0.004 0.000 1.040 132 T HN 0.077 nan 8.240 nan 0.000 0.528 133 I N 0.943 121.511 120.570 -0.003 0.000 2.118 133 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 133 I C 3.028 179.143 176.117 -0.003 0.000 1.070 133 I CA 1.899 63.197 61.300 -0.003 0.000 1.327 133 I CB -0.890 37.109 38.000 -0.003 0.000 1.034 133 I HN 0.873 nan 8.210 nan 0.000 0.405 134 A N 0.932 123.750 122.820 -0.004 0.000 1.877 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 134 A C 2.462 180.044 177.584 -0.004 0.000 1.186 134 A CA 1.855 53.890 52.037 -0.004 0.000 0.620 134 A CB -1.514 17.484 19.000 -0.004 0.000 0.822 134 A HN 0.469 nan 8.150 nan 0.000 0.443 135 G N -0.595 108.202 108.800 -0.005 0.000 2.476 135 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 135 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 135 G C 1.759 176.656 174.900 -0.005 0.000 1.164 135 G CA 0.964 46.061 45.100 -0.005 0.000 0.768 135 G HN 0.430 nan 8.290 nan 0.000 0.560 136 R N -0.570 119.927 120.500 -0.004 0.000 2.093 136 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 136 R C 2.475 178.773 176.300 -0.003 0.000 1.101 136 R CA 0.547 56.645 56.100 -0.003 0.000 0.979 136 R CB -0.815 29.483 30.300 -0.003 0.000 0.877 136 R HN 0.422 nan 8.270 nan 0.000 0.441 137 L N 0.963 122.184 121.223 -0.003 0.000 2.201 137 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 137 L C 1.719 178.587 176.870 -0.003 0.000 1.105 137 L CA 1.502 56.340 54.840 -0.003 0.000 0.775 137 L CB -0.137 41.921 42.059 -0.002 0.000 0.913 137 L HN 0.058 nan 8.230 nan 0.000 0.440 138 L N -0.852 120.369 121.223 -0.003 0.000 2.592 138 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 138 L C 1.365 178.233 176.870 -0.004 0.000 1.127 138 L CA -0.029 54.809 54.840 -0.003 0.000 0.884 138 L CB -0.789 41.268 42.059 -0.004 0.000 1.065 138 L HN 0.303 nan 8.230 nan 0.000 0.457 139 G N -0.036 108.762 108.800 -0.003 0.000 2.535 139 G HA2 0.308 4.268 3.960 -0.000 0.000 0.282 139 G HA3 0.308 4.268 3.960 -0.000 0.000 0.282 139 G C -0.104 174.795 174.900 -0.003 0.000 1.350 139 G CA -0.130 44.968 45.100 -0.004 0.000 1.039 139 G HN 0.217 nan 8.290 nan 0.000 0.509 140 S N -1.658 114.041 115.700 -0.003 0.000 2.593 140 S HA 0.369 4.839 4.470 -0.000 0.000 0.297 140 S C 1.072 175.671 174.600 -0.001 0.000 1.112 140 S CA -0.570 57.629 58.200 -0.002 0.000 1.043 140 S CB 1.824 65.023 63.200 -0.002 0.000 1.054 140 S HN 0.333 nan 8.310 nan 0.000 0.516 141 V N 2.300 122.214 119.914 0.000 0.000 2.343 141 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 141 V C -0.500 175.595 176.094 0.001 0.000 1.051 141 V CA 1.591 63.892 62.300 0.001 0.000 1.036 141 V CB -1.723 30.101 31.823 0.001 0.000 0.654 141 V HN 0.781 nan 8.190 nan 0.000 0.451 142 P HA -0.173 nan 4.420 nan 0.000 0.215 142 P C 1.692 178.992 177.300 -0.000 0.000 1.153 142 P CA 2.218 65.319 63.100 0.002 0.000 0.853 142 P CB -0.073 31.628 31.700 0.003 0.000 0.788 143 A N 0.156 122.975 122.820 -0.001 0.000 1.883 143 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 143 A C 2.348 179.931 177.584 -0.002 0.000 1.186 143 A CA 2.336 54.372 52.037 -0.003 0.000 0.624 143 A CB -1.861 17.137 19.000 -0.004 0.000 0.822 143 A HN 0.177 nan 8.150 nan 0.000 0.444 144 N N -0.243 118.456 118.700 -0.002 0.000 2.120 144 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 144 N C 1.477 176.987 175.510 -0.001 0.000 1.024 144 N CA 1.665 54.714 53.050 -0.001 0.000 0.852 144 N CB -0.301 38.185 38.487 -0.001 0.000 1.003 144 N HN 0.158 nan 8.380 nan 0.000 0.424 145 V N -0.299 119.615 119.914 0.000 0.000 2.407 145 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 145 V C 2.415 178.509 176.094 0.001 0.000 1.055 145 V CA 1.852 64.153 62.300 0.001 0.000 1.049 145 V CB -0.861 30.963 31.823 0.002 0.000 0.662 145 V HN 0.430 nan 8.190 nan 0.000 0.455 146 S N -0.356 115.344 115.700 0.000 0.000 2.370 146 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 146 S C 2.240 176.840 174.600 -0.001 0.000 1.033 146 S CA 2.073 60.273 58.200 0.000 0.000 1.011 146 S CB -0.295 62.904 63.200 -0.001 0.000 0.852 146 S HN 0.557 nan 8.310 nan 0.000 0.457 147 R N 0.124 120.623 120.500 -0.001 0.000 2.062 147 R HA 0.067 4.407 4.340 -0.000 0.000 0.229 147 R C 2.660 178.960 176.300 -0.001 0.000 1.128 147 R CA 1.141 57.240 56.100 -0.001 0.000 0.960 147 R CB -0.204 30.095 30.300 -0.002 0.000 0.855 147 R HN 0.376 nan 8.270 nan 0.000 0.432 148 R N -0.304 120.196 120.500 -0.000 0.000 2.091 148 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 148 R C 1.957 178.257 176.300 0.000 0.000 1.136 148 R CA 1.700 57.800 56.100 -0.000 0.000 0.959 148 R CB -0.185 30.115 30.300 0.000 0.000 0.856 148 R HN 0.211 nan 8.270 nan 0.000 0.437 149 A N 0.505 123.325 122.820 0.001 0.000 2.275 149 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 149 A C -0.046 177.539 177.584 0.001 0.000 1.201 149 A CA -0.167 51.871 52.037 0.001 0.000 0.843 149 A CB 0.073 19.074 19.000 0.002 0.000 0.873 149 A HN 0.220 nan 8.150 nan 0.000 0.492 150 K N -0.763 119.637 120.400 0.001 0.000 3.451 150 K HA -0.140 4.180 4.320 -0.000 0.000 0.273 150 K C -0.559 176.042 176.600 0.002 0.000 0.944 150 K CA 0.814 57.101 56.287 0.001 0.000 0.734 150 K CB -1.989 30.512 32.500 0.001 0.000 1.437 150 K HN 0.498 nan 8.250 nan 0.000 0.454 151 V N 0.127 120.042 119.914 0.002 0.000 3.114 151 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 151 V C -1.112 174.984 176.094 0.003 0.000 1.168 151 V CA -0.972 61.330 62.300 0.003 0.000 1.015 151 V CB 2.312 34.137 31.823 0.004 0.000 1.050 151 V HN 0.274 nan 8.190 nan 0.000 0.433 152 D N 2.053 122.456 120.400 0.004 0.000 2.283 152 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 152 D C -0.683 175.621 176.300 0.007 0.000 1.072 152 D CA 0.115 54.117 54.000 0.004 0.000 0.929 152 D CB 1.897 42.700 40.800 0.005 0.000 1.182 152 D HN 0.371 nan 8.370 nan 0.000 0.433 153 V N 1.914 121.831 119.914 0.005 0.000 2.531 153 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 153 V C -0.789 175.311 176.094 0.011 0.000 1.034 153 V CA -0.879 61.427 62.300 0.009 0.000 0.865 153 V CB 1.848 33.675 31.823 0.006 0.000 0.995 153 V HN 0.297 nan 8.190 nan 0.000 0.424 154 L N 6.772 128.007 121.223 0.021 0.000 2.305 154 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 154 L C -0.657 176.236 176.870 0.038 0.000 1.013 154 L CA 0.075 54.934 54.840 0.031 0.000 0.819 154 L CB 1.280 43.371 42.059 0.053 0.000 1.227 154 L HN 0.559 nan 8.230 nan 0.000 0.417 155 I N 6.038 126.631 120.570 0.038 0.000 2.330 155 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 155 I C -0.571 175.594 176.117 0.079 0.000 1.001 155 I CA -0.809 60.519 61.300 0.046 0.000 1.193 155 I CB 1.626 39.647 38.000 0.035 0.000 1.345 155 I HN 0.263 nan 8.210 nan 0.000 0.461 156 V N 6.397 126.359 119.914 0.080 0.000 2.406 156 V HA 0.153 4.273 4.120 -0.000 0.000 0.272 156 V C 0.423 176.567 176.094 0.084 0.000 1.043 156 V CA -0.676 61.687 62.300 0.106 0.000 0.915 156 V CB 0.735 32.591 31.823 0.055 0.000 0.988 156 V HN 0.665 nan 8.190 nan 0.000 0.466 157 H N 3.077 122.172 119.070 0.043 0.000 2.671 157 H HA 0.413 4.969 4.556 -0.000 0.000 0.372 157 H C 0.104 175.448 175.328 0.027 0.000 1.227 157 H CA -0.046 56.020 56.048 0.030 0.000 1.426 157 H CB 1.124 30.903 29.762 0.030 0.000 1.480 157 H HN 0.642 nan 8.280 nan 0.000 0.611 158 T N -1.198 113.267 114.554 -0.148 0.000 2.922 158 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 158 T C 0.593 175.228 174.700 -0.109 0.000 1.005 158 T CA -0.227 61.769 62.100 -0.174 0.000 0.982 158 T CB 0.621 69.456 68.868 -0.055 0.000 1.158 158 T HN 0.879 nan 8.240 nan 0.000 0.566 159 T N 0.000 114.514 114.554 -0.067 0.000 3.816 159 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 159 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 159 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658