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 1swr_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 16 G C 0.000 174.756 174.900 -0.240 0.000 0.946 16 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 17 I N 1.642 121.950 120.570 -0.436 0.000 2.494 17 I HA 0.108 4.268 4.170 -0.017 0.000 0.250 17 I C 1.424 177.469 176.117 -0.120 0.000 1.112 17 I CA 0.888 61.959 61.300 -0.382 0.000 1.438 17 I CB -0.057 37.550 38.000 -0.655 0.000 1.111 17 I HN -0.045 nan 8.210 nan 0.000 0.431 18 T N 1.588 116.013 114.554 -0.216 0.000 2.946 18 T HA 0.393 4.732 4.350 -0.017 0.000 0.311 18 T C 0.334 174.933 174.700 -0.167 0.000 1.063 18 T CA 0.930 62.908 62.100 -0.204 0.000 1.139 18 T CB 0.511 69.268 68.868 -0.184 0.000 0.994 18 T HN 0.687 nan 8.240 nan 0.000 0.547 19 G N 2.344 111.011 108.800 -0.221 0.000 2.280 19 G HA2 0.067 4.017 3.960 -0.017 0.000 0.277 19 G HA3 0.067 4.017 3.960 -0.017 0.000 0.277 19 G C -0.680 174.016 174.900 -0.340 0.000 1.288 19 G CA -0.734 44.202 45.100 -0.274 0.000 1.075 19 G HN 0.776 nan 8.290 nan 0.000 0.480 20 T N 0.682 114.972 114.554 -0.440 0.000 2.795 20 T HA 0.642 4.981 4.350 -0.017 0.000 0.282 20 T C -1.054 173.230 174.700 -0.694 0.000 0.980 20 T CA 0.261 62.075 62.100 -0.477 0.000 1.012 20 T CB 0.945 69.588 68.868 -0.375 0.000 0.936 20 T HN 0.510 nan 8.240 nan 0.000 0.457 21 W N 1.600 122.529 121.300 -0.618 0.000 3.031 21 W HA 0.645 5.295 4.660 -0.016 0.000 0.337 21 W C -1.441 174.766 176.519 -0.520 0.000 1.187 21 W CA -0.945 56.168 57.345 -0.387 0.000 1.166 21 W CB 1.278 30.705 29.460 -0.055 0.000 1.437 21 W HN 0.539 nan 8.180 nan 0.000 0.551 22 Y N 1.833 122.460 120.300 0.546 0.000 2.442 22 Y HA 0.323 4.867 4.550 -0.010 0.000 0.344 22 Y C 0.426 176.559 175.900 0.389 0.000 0.976 22 Y CA -1.309 57.026 58.100 0.392 0.000 1.040 22 Y CB 1.251 39.829 38.460 0.197 0.000 1.228 22 Y HN 0.443 nan 8.280 nan 0.000 0.451 23 N N 0.727 119.615 118.700 0.313 0.000 2.593 23 N HA 0.127 4.857 4.740 -0.017 0.000 0.304 23 N C 0.587 176.141 175.510 0.074 0.000 1.296 23 N CA -0.517 52.485 53.050 -0.079 0.000 0.950 23 N CB 0.350 38.516 38.487 -0.536 0.000 1.127 23 N HN 0.625 nan 8.380 nan 0.000 0.587 24 Q N -0.751 119.066 119.800 0.030 0.000 2.352 24 Q HA 0.179 4.509 4.340 -0.017 0.000 0.212 24 Q C 1.021 177.059 176.000 0.064 0.000 0.888 24 Q CA 0.612 56.450 55.803 0.058 0.000 0.934 24 Q CB -0.227 28.545 28.738 0.055 0.000 1.093 24 Q HN 0.696 nan 8.270 nan 0.000 0.523 25 L N 0.069 121.338 121.223 0.076 0.000 2.509 25 L HA 0.272 4.602 4.340 -0.017 0.000 0.222 25 L C 1.105 178.028 176.870 0.089 0.000 1.123 25 L CA 0.686 55.575 54.840 0.081 0.000 0.856 25 L CB -0.155 41.962 42.059 0.098 0.000 0.985 25 L HN 0.457 nan 8.230 nan 0.000 0.456 26 G N -0.066 108.801 108.800 0.112 0.000 2.141 26 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.242 26 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.242 26 G C 0.257 175.260 174.900 0.171 0.000 0.982 26 G CA 0.233 45.411 45.100 0.130 0.000 0.662 26 G HN 0.315 nan 8.290 nan 0.000 0.527 27 S N -0.025 115.784 115.700 0.181 0.000 2.600 27 S HA 0.614 5.074 4.470 -0.017 0.000 0.265 27 S C 0.400 175.065 174.600 0.108 0.000 1.325 27 S CA 0.473 58.761 58.200 0.147 0.000 1.002 27 S CB 1.463 64.799 63.200 0.227 0.000 0.921 27 S HN 0.443 nan 8.310 nan 0.000 0.554 28 T N 2.505 117.005 114.554 -0.089 0.000 2.812 28 T HA 0.468 4.808 4.350 -0.017 0.000 0.282 28 T C -1.330 173.168 174.700 -0.336 0.000 0.990 28 T CA -0.308 61.724 62.100 -0.113 0.000 0.960 28 T CB 0.521 69.383 68.868 -0.010 0.000 0.948 28 T HN 0.428 nan 8.240 nan 0.000 0.438 29 F N 4.879 124.557 119.950 -0.452 0.000 2.382 29 F HA 0.641 5.144 4.527 -0.040 0.000 0.361 29 F C -1.243 174.347 175.800 -0.350 0.000 1.109 29 F CA -2.006 55.689 58.000 -0.508 0.000 1.031 29 F CB 0.234 38.846 39.000 -0.647 0.000 1.234 29 F HN 0.426 nan 8.300 nan 0.000 0.445 30 I N 7.648 128.006 120.570 -0.354 0.000 2.359 30 I HA 0.422 4.581 4.170 -0.017 0.000 0.284 30 I C -0.876 174.924 176.117 -0.529 0.000 1.018 30 I CA -0.778 60.275 61.300 -0.411 0.000 1.173 30 I CB 1.275 39.139 38.000 -0.227 0.000 1.326 30 I HN 0.360 nan 8.210 nan 0.000 0.462 31 V N 1.780 121.278 119.914 -0.695 0.000 2.914 31 V HA 0.666 4.776 4.120 -0.017 0.000 0.314 31 V C -0.153 175.704 176.094 -0.395 0.000 1.084 31 V CA -0.563 61.354 62.300 -0.638 0.000 0.963 31 V CB 1.818 33.076 31.823 -0.940 0.000 1.025 31 V HN 0.571 nan 8.190 nan 0.000 0.432 32 T N 2.630 117.005 114.554 -0.299 0.000 2.791 32 T HA 0.687 5.027 4.350 -0.017 0.000 0.288 32 T C 0.056 174.628 174.700 -0.213 0.000 0.999 32 T CA -0.020 61.948 62.100 -0.219 0.000 0.952 32 T CB 1.296 70.078 68.868 -0.143 0.000 0.938 32 T HN 1.218 nan 8.240 nan 0.000 0.444 33 A N 3.129 125.793 122.820 -0.259 0.000 2.343 33 A HA 0.659 4.968 4.320 -0.017 0.000 0.305 33 A C 0.906 178.452 177.584 -0.065 0.000 1.308 33 A CA -0.607 51.247 52.037 -0.305 0.000 0.949 33 A CB -0.132 18.484 19.000 -0.641 0.000 1.148 33 A HN 0.910 nan 8.150 nan 0.000 0.545 34 G N 1.056 109.910 108.800 0.090 0.000 2.432 34 G HA2 0.463 4.413 3.960 -0.017 0.000 0.257 34 G HA3 0.463 4.413 3.960 -0.017 0.000 0.257 34 G C 1.110 176.129 174.900 0.199 0.000 1.238 34 G CA 0.126 45.294 45.100 0.114 0.000 0.838 34 G HN 1.285 nan 8.290 nan 0.000 0.547 35 A N 1.999 124.884 122.820 0.108 0.000 1.958 35 A HA -0.213 4.097 4.320 -0.017 0.000 0.221 35 A C 2.106 179.708 177.584 0.030 0.000 1.178 35 A CA 2.324 54.409 52.037 0.080 0.000 0.642 35 A CB -0.558 18.465 19.000 0.037 0.000 0.816 35 A HN 0.670 nan 8.150 nan 0.000 0.453 36 D N -1.221 119.191 120.400 0.020 0.000 2.200 36 D HA -0.145 4.485 4.640 -0.017 0.000 0.192 36 D C 1.520 177.779 176.300 -0.068 0.000 1.008 36 D CA 2.668 56.665 54.000 -0.004 0.000 0.872 36 D CB -0.462 40.354 40.800 0.027 0.000 0.923 36 D HN 0.920 nan 8.370 nan 0.000 0.447 37 G N -1.640 107.092 108.800 -0.114 0.000 2.179 37 G HA2 -0.112 3.838 3.960 -0.017 0.000 0.220 37 G HA3 -0.112 3.838 3.960 -0.017 0.000 0.220 37 G C 0.349 175.273 174.900 0.040 0.000 0.990 37 G CA 0.625 45.485 45.100 -0.400 0.000 0.646 37 G HN 0.760 nan 8.290 nan 0.000 0.517 38 A N 0.311 123.234 122.820 0.173 0.000 2.354 38 A HA 0.748 5.058 4.320 -0.017 0.000 0.269 38 A C -0.252 177.458 177.584 0.209 0.000 1.109 38 A CA 0.089 52.227 52.037 0.169 0.000 0.800 38 A CB 0.735 19.787 19.000 0.087 0.000 1.045 38 A HN 0.798 nan 8.150 nan 0.000 0.489 39 L N 2.536 123.842 121.223 0.138 0.000 2.356 39 L HA 0.654 4.983 4.340 -0.017 0.000 0.277 39 L C 0.495 177.369 176.870 0.006 0.000 0.996 39 L CA 0.210 55.069 54.840 0.032 0.000 0.822 39 L CB 1.523 43.617 42.059 0.058 0.000 1.256 39 L HN 0.932 nan 8.230 nan 0.000 0.413 40 T N -0.227 114.290 114.554 -0.062 0.000 2.906 40 T HA 1.009 5.349 4.350 -0.017 0.000 0.295 40 T C -0.109 174.526 174.700 -0.109 0.000 1.075 40 T CA -0.285 61.783 62.100 -0.053 0.000 1.005 40 T CB 2.547 71.392 68.868 -0.038 0.000 1.136 40 T HN 0.959 nan 8.240 nan 0.000 0.498 41 G N 0.583 109.340 108.800 -0.073 0.000 2.368 41 G HA2 0.507 4.457 3.960 -0.017 0.000 0.269 41 G HA3 0.507 4.457 3.960 -0.017 0.000 0.269 41 G C -0.884 173.999 174.900 -0.029 0.000 1.291 41 G CA -0.108 44.934 45.100 -0.097 0.000 0.903 41 G HN 1.617 nan 8.290 nan 0.000 0.483 42 T N -2.672 111.870 114.554 -0.020 0.000 2.903 42 T HA 0.694 5.034 4.350 -0.017 0.000 0.299 42 T C -1.602 173.182 174.700 0.141 0.000 1.093 42 T CA -0.609 61.530 62.100 0.064 0.000 1.002 42 T CB 2.477 71.368 68.868 0.038 0.000 1.127 42 T HN 1.164 nan 8.240 nan 0.000 0.488 43 Y N 0.349 120.709 120.300 0.101 0.000 2.409 43 Y HA 0.597 5.138 4.550 -0.015 0.000 0.343 43 Y C -0.327 175.744 175.900 0.285 0.000 0.973 43 Y CA -0.801 57.390 58.100 0.151 0.000 1.064 43 Y CB 2.080 40.587 38.460 0.078 0.000 1.207 43 Y HN 0.893 nan 8.280 nan 0.000 0.452 44 E N 3.152 123.370 120.200 0.031 0.000 2.145 44 E HA 0.295 4.635 4.350 -0.017 0.000 0.262 44 E C -1.357 175.361 176.600 0.197 0.000 0.883 44 E CA -0.439 56.082 56.400 0.200 0.000 0.748 44 E CB 1.142 30.895 29.700 0.087 0.000 1.140 44 E HN 0.466 nan 8.360 nan 0.000 0.417 45 S N 2.889 118.861 115.700 0.453 0.000 2.429 45 S HA 0.417 4.877 4.470 -0.017 0.000 0.302 45 S C 1.049 175.761 174.600 0.186 0.000 1.115 45 S CA -0.022 58.402 58.200 0.374 0.000 1.095 45 S CB 1.261 64.668 63.200 0.345 0.000 0.987 45 S HN 0.648 nan 8.310 nan 0.000 0.474 46 A N 4.661 127.565 122.820 0.139 0.000 1.948 46 A HA 0.068 4.378 4.320 -0.017 0.000 0.220 46 A C 1.105 178.715 177.584 0.044 0.000 1.177 46 A CA 1.925 54.016 52.037 0.089 0.000 0.636 46 A CB -0.862 18.195 19.000 0.094 0.000 0.815 46 A HN 1.407 nan 8.150 nan 0.000 0.449 47 V N -5.584 114.339 119.914 0.014 0.000 3.046 47 V HA 0.827 4.936 4.120 -0.017 0.000 0.316 47 V C 0.382 176.394 176.094 -0.136 0.000 1.104 47 V CA -0.334 61.940 62.300 -0.043 0.000 1.006 47 V CB 0.690 32.491 31.823 -0.036 0.000 1.058 47 V HN 2.110 nan 8.190 nan 0.000 0.440 48 G N 1.868 110.577 108.800 -0.152 0.000 2.760 48 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.246 48 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.246 48 G C -0.252 174.533 174.900 -0.192 0.000 1.359 48 G CA 0.127 45.090 45.100 -0.229 0.000 0.861 48 G HN 1.707 nan 8.290 nan 0.000 0.541 49 N N 1.308 119.872 118.700 -0.225 0.000 2.971 49 N HA 0.547 5.276 4.740 -0.017 0.000 0.294 49 N C 0.177 175.623 175.510 -0.107 0.000 1.210 49 N CA 1.080 54.050 53.050 -0.132 0.000 1.157 49 N CB -0.678 37.739 38.487 -0.116 0.000 1.450 49 N HN 1.479 nan 8.380 nan 0.000 0.527 50 A N 1.477 124.278 122.820 -0.032 0.000 2.594 50 A HA 0.679 4.989 4.320 -0.017 0.000 0.295 50 A C -1.166 176.551 177.584 0.222 0.000 1.071 50 A CA -0.786 51.325 52.037 0.124 0.000 0.685 50 A CB 1.371 20.329 19.000 -0.071 0.000 1.285 50 A HN 0.455 nan 8.150 nan 0.000 0.405 51 E N 1.225 121.672 120.200 0.411 0.000 2.406 51 E HA 0.545 4.885 4.350 -0.017 0.000 0.297 51 E C -0.290 176.479 176.600 0.282 0.000 0.917 51 E CA 0.284 56.834 56.400 0.250 0.000 0.795 51 E CB 1.352 31.141 29.700 0.149 0.000 1.285 51 E HN 1.706 nan 8.360 nan 0.000 0.400 52 S N 1.833 117.635 115.700 0.171 0.000 3.633 52 S HA -0.193 4.267 4.470 -0.017 0.000 0.637 52 S C -0.470 174.277 174.600 0.245 0.000 2.289 52 S CA 0.471 58.752 58.200 0.136 0.000 2.476 52 S CB -0.152 63.123 63.200 0.124 0.000 0.330 52 S HN 0.691 nan 8.310 nan 0.000 1.787 53 R N 0.027 120.612 120.500 0.142 0.000 2.459 53 R HA 0.577 4.906 4.340 -0.017 0.000 0.281 53 R C -1.147 175.155 176.300 0.003 0.000 1.050 53 R CA -0.119 56.083 56.100 0.170 0.000 1.055 53 R CB 0.557 30.915 30.300 0.097 0.000 1.045 53 R HN 0.471 nan 8.270 nan 0.000 0.495 54 Y N -0.225 120.164 120.300 0.148 0.000 2.512 54 Y HA 0.256 4.764 4.550 -0.070 0.000 0.348 54 Y C -0.036 175.876 175.900 0.019 0.000 0.990 54 Y CA -0.958 57.182 58.100 0.066 0.000 1.033 54 Y CB 1.617 40.075 38.460 -0.004 0.000 1.259 54 Y HN 0.183 nan 8.280 nan 0.000 0.461 55 V N 4.682 124.664 119.914 0.113 0.000 2.637 55 V HA 0.219 4.328 4.120 -0.017 0.000 0.296 55 V C -0.188 175.937 176.094 0.053 0.000 1.046 55 V CA -0.185 62.150 62.300 0.058 0.000 1.066 55 V CB 0.295 32.133 31.823 0.025 0.000 0.968 55 V HN 0.573 nan 8.190 nan 0.000 0.483 56 L N 3.326 124.584 121.223 0.060 0.000 2.323 56 L HA 1.030 5.360 4.340 -0.017 0.000 0.265 56 L C -0.365 176.551 176.870 0.076 0.000 1.012 56 L CA -0.195 54.695 54.840 0.084 0.000 0.820 56 L CB 2.319 44.450 42.059 0.119 0.000 1.334 56 L HN 0.515 nan 8.230 nan 0.000 0.427 57 T N -0.127 114.501 114.554 0.124 0.000 2.894 57 T HA 0.875 5.215 4.350 -0.017 0.000 0.309 57 T C -0.578 174.237 174.700 0.191 0.000 1.208 57 T CA 0.117 62.287 62.100 0.116 0.000 1.016 57 T CB 1.525 70.438 68.868 0.075 0.000 1.192 57 T HN 1.337 nan 8.240 nan 0.000 0.491 58 G N 2.376 111.285 108.800 0.182 0.000 2.561 58 G HA2 0.698 4.648 3.960 -0.017 0.000 0.310 58 G HA3 0.698 4.648 3.960 -0.017 0.000 0.310 58 G C -2.036 172.984 174.900 0.200 0.000 1.292 58 G CA -0.718 44.524 45.100 0.236 0.000 0.811 58 G HN 0.690 nan 8.290 nan 0.000 0.482 59 R N -1.115 119.521 120.500 0.227 0.000 2.740 59 R HA 0.626 4.956 4.340 -0.017 0.000 0.273 59 R C -1.633 174.845 176.300 0.296 0.000 0.998 59 R CA -0.661 55.564 56.100 0.208 0.000 0.900 59 R CB 1.691 32.062 30.300 0.117 0.000 1.223 59 R HN 0.878 nan 8.270 nan 0.000 0.466 60 Y N -2.226 118.112 120.300 0.063 0.000 2.588 60 Y HA 0.424 4.961 4.550 -0.022 0.000 0.343 60 Y C -0.690 175.238 175.900 0.047 0.000 1.065 60 Y CA -1.657 56.481 58.100 0.063 0.000 1.038 60 Y CB 0.965 39.453 38.460 0.046 0.000 1.297 60 Y HN 0.423 nan 8.280 nan 0.000 0.467 61 D N 1.602 122.005 120.400 0.005 0.000 2.346 61 D HA 0.084 4.713 4.640 -0.017 0.000 0.267 61 D C 0.740 176.916 176.300 -0.206 0.000 1.320 61 D CA 0.678 54.624 54.000 -0.091 0.000 0.951 61 D CB 0.704 41.530 40.800 0.044 0.000 1.079 61 D HN 0.691 nan 8.370 nan 0.000 0.509 62 S N 2.299 117.727 115.700 -0.453 0.000 2.650 62 S HA 0.241 4.701 4.470 -0.017 0.000 0.219 62 S C 0.793 175.345 174.600 -0.080 0.000 0.960 62 S CA -0.096 57.886 58.200 -0.363 0.000 0.925 62 S CB 0.305 63.224 63.200 -0.467 0.000 0.775 62 S HN 0.439 nan 8.310 nan 0.000 0.525 63 A N 2.260 125.054 122.820 -0.043 0.000 3.365 63 A HA 0.545 4.855 4.320 -0.017 0.000 0.258 63 A C -2.630 174.970 177.584 0.027 0.000 0.964 63 A CA -1.142 50.896 52.037 0.002 0.000 0.988 63 A CB 0.329 19.320 19.000 -0.014 0.000 1.193 63 A HN 0.411 nan 8.150 nan 0.000 0.508 64 P HA 0.398 nan 4.420 nan 0.000 0.273 64 P C 0.397 177.734 177.300 0.062 0.000 1.250 64 P CA 0.017 63.162 63.100 0.075 0.000 0.793 64 P CB 0.749 32.522 31.700 0.122 0.000 1.011 65 A N 1.032 123.886 122.820 0.057 0.000 2.531 65 A HA 0.183 4.492 4.320 -0.017 0.000 0.236 65 A C 1.570 179.185 177.584 0.052 0.000 1.062 65 A CA 0.635 52.700 52.037 0.047 0.000 0.760 65 A CB -0.698 18.327 19.000 0.041 0.000 0.995 65 A HN 0.676 nan 8.150 nan 0.000 0.501 66 T N -0.836 113.744 114.554 0.043 0.000 3.043 66 T HA -0.077 4.263 4.350 -0.017 0.000 0.263 66 T C 0.999 175.721 174.700 0.037 0.000 1.094 66 T CA 0.992 63.117 62.100 0.042 0.000 1.127 66 T CB -0.258 68.630 68.868 0.034 0.000 0.905 66 T HN 0.780 nan 8.240 nan 0.000 0.490 67 D N 1.857 122.277 120.400 0.033 0.000 2.390 67 D HA 0.105 4.735 4.640 -0.017 0.000 0.235 67 D C 1.647 177.963 176.300 0.028 0.000 1.040 67 D CA 0.815 54.832 54.000 0.028 0.000 0.923 67 D CB -0.912 39.903 40.800 0.025 0.000 0.886 67 D HN 0.632 nan 8.370 nan 0.000 0.532 68 G N -0.574 108.247 108.800 0.034 0.000 2.234 68 G HA2 -0.283 3.667 3.960 -0.017 0.000 0.235 68 G HA3 -0.283 3.667 3.960 -0.017 0.000 0.235 68 G C 0.550 175.468 174.900 0.030 0.000 0.997 68 G CA 0.225 45.343 45.100 0.030 0.000 0.623 68 G HN 0.472 nan 8.290 nan 0.000 0.514 69 S N 0.721 116.442 115.700 0.035 0.000 2.563 69 S HA 0.456 4.916 4.470 -0.017 0.000 0.269 69 S C 1.268 175.897 174.600 0.049 0.000 1.364 69 S CA 0.400 58.623 58.200 0.038 0.000 1.010 69 S CB 0.656 63.881 63.200 0.042 0.000 0.877 69 S HN 1.360 nan 8.310 nan 0.000 0.549 70 G N 0.165 108.996 108.800 0.052 0.000 2.557 70 G HA2 0.445 4.395 3.960 -0.017 0.000 0.292 70 G HA3 0.445 4.395 3.960 -0.017 0.000 0.292 70 G C -0.761 174.213 174.900 0.125 0.000 1.237 70 G CA -0.491 44.649 45.100 0.067 0.000 0.978 70 G HN 0.571 nan 8.290 nan 0.000 0.498 71 T N 0.881 115.554 114.554 0.199 0.000 2.753 71 T HA 0.539 4.879 4.350 -0.017 0.000 0.297 71 T C 0.562 175.403 174.700 0.234 0.000 0.981 71 T CA -0.016 62.235 62.100 0.251 0.000 0.956 71 T CB 0.808 69.900 68.868 0.373 0.000 0.936 71 T HN 0.796 nan 8.240 nan 0.000 0.463 72 A N 4.299 127.228 122.820 0.182 0.000 2.477 72 A HA 0.640 4.950 4.320 -0.017 0.000 0.246 72 A C -0.283 177.426 177.584 0.209 0.000 1.078 72 A CA -0.174 51.962 52.037 0.165 0.000 0.770 72 A CB -0.321 18.748 19.000 0.114 0.000 1.011 72 A HN 0.757 nan 8.150 nan 0.000 0.494 73 L N -0.502 120.850 121.223 0.216 0.000 2.765 73 L HA 1.029 5.359 4.340 -0.017 0.000 0.263 73 L C -0.077 176.940 176.870 0.244 0.000 1.068 73 L CA -0.134 54.866 54.840 0.266 0.000 0.903 73 L CB 0.918 43.166 42.059 0.316 0.000 1.512 73 L HN 1.259 nan 8.230 nan 0.000 0.404 74 G N -1.558 107.423 108.800 0.302 0.000 2.632 74 G HA2 0.622 4.571 3.960 -0.017 0.000 0.292 74 G HA3 0.622 4.571 3.960 -0.017 0.000 0.292 74 G C -2.515 172.620 174.900 0.392 0.000 1.465 74 G CA -0.111 45.135 45.100 0.243 0.000 0.824 74 G HN 1.407 nan 8.290 nan 0.000 0.509 75 W N -0.459 120.914 121.300 0.122 0.000 3.042 75 W HA 0.830 5.424 4.660 -0.111 0.000 0.342 75 W C -1.034 175.581 176.519 0.160 0.000 1.240 75 W CA -1.288 56.114 57.345 0.095 0.000 1.166 75 W CB 1.243 30.713 29.460 0.016 0.000 1.469 75 W HN 0.603 nan 8.180 nan 0.000 0.579 76 T N 1.739 116.481 114.554 0.312 0.000 2.893 76 T HA 0.586 4.926 4.350 -0.017 0.000 0.293 76 T C -1.518 173.272 174.700 0.150 0.000 1.027 76 T CA -0.620 61.573 62.100 0.155 0.000 0.988 76 T CB 1.827 70.737 68.868 0.069 0.000 1.043 76 T HN 0.429 nan 8.240 nan 0.000 0.461 77 V N 2.315 122.230 119.914 0.003 0.000 2.444 77 V HA 0.732 4.842 4.120 -0.017 0.000 0.294 77 V C 0.020 175.795 176.094 -0.530 0.000 1.022 77 V CA -0.961 61.143 62.300 -0.327 0.000 0.850 77 V CB 1.466 32.849 31.823 -0.734 0.000 0.992 77 V HN 1.100 nan 8.190 nan 0.000 0.426 78 A N 4.224 126.823 122.820 -0.368 0.000 2.289 78 A HA 0.557 4.867 4.320 -0.017 0.000 0.298 78 A C -0.538 176.841 177.584 -0.342 0.000 1.208 78 A CA -0.429 51.439 52.037 -0.283 0.000 0.845 78 A CB 0.171 19.131 19.000 -0.065 0.000 1.125 78 A HN 0.923 nan 8.150 nan 0.000 0.517 79 W N 2.646 123.939 121.300 -0.012 0.000 1.564 79 W HA 0.347 5.135 4.660 0.215 0.000 0.448 79 W C 0.735 177.381 176.519 0.211 0.000 0.601 79 W CA 0.052 57.340 57.345 -0.094 0.000 2.326 79 W CB 0.057 29.359 29.460 -0.262 0.000 1.355 79 W HN 0.591 nan 8.180 nan 0.000 0.382 80 K N 2.966 123.631 120.400 0.443 0.000 2.471 80 K HA 0.251 4.561 4.320 -0.017 0.000 0.252 80 K C -0.429 176.294 176.600 0.206 0.000 0.938 80 K CA -0.481 55.983 56.287 0.296 0.000 0.796 80 K CB 0.794 33.379 32.500 0.142 0.000 1.161 80 K HN 0.198 nan 8.250 nan 0.000 0.425 81 N N 1.727 120.454 118.700 0.045 0.000 3.418 81 N HA 0.204 4.934 4.740 -0.017 0.000 0.316 81 N C -0.090 175.315 175.510 -0.174 0.000 1.601 81 N CA -0.640 52.302 53.050 -0.180 0.000 0.805 81 N CB 0.001 38.165 38.487 -0.538 0.000 1.873 81 N HN 0.318 nan 8.380 nan 0.000 0.615 82 N N -0.997 117.507 118.700 -0.327 0.000 2.244 82 N HA -0.027 4.703 4.740 -0.017 0.000 0.183 82 N C 0.769 176.070 175.510 -0.347 0.000 1.016 82 N CA 1.178 53.992 53.050 -0.392 0.000 0.866 82 N CB -0.407 37.716 38.487 -0.606 0.000 0.980 82 N HN 0.471 nan 8.380 nan 0.000 0.430 83 Y N -0.161 120.107 120.300 -0.053 0.000 2.475 83 Y HA 0.240 4.777 4.550 -0.022 0.000 0.289 83 Y C 1.180 177.092 175.900 0.021 0.000 1.121 83 Y CA 0.345 58.436 58.100 -0.015 0.000 1.257 83 Y CB 0.334 38.784 38.460 -0.017 0.000 1.026 83 Y HN -0.103 nan 8.280 nan 0.000 0.555 84 R N -0.062 120.529 120.500 0.152 0.000 2.709 84 R HA 0.246 4.576 4.340 -0.017 0.000 0.270 84 R C -2.226 174.166 176.300 0.153 0.000 1.038 84 R CA -0.663 55.533 56.100 0.161 0.000 0.872 84 R CB 1.106 31.551 30.300 0.242 0.000 1.259 84 R HN 0.024 nan 8.270 nan 0.000 0.473 85 N N 1.314 120.048 118.700 0.056 0.000 2.558 85 N HA 0.326 5.055 4.740 -0.017 0.000 0.285 85 N C -0.612 174.774 175.510 -0.206 0.000 1.112 85 N CA 0.048 53.079 53.050 -0.032 0.000 0.857 85 N CB 2.052 40.455 38.487 -0.140 0.000 1.376 85 N HN 0.654 nan 8.380 nan 0.000 0.526 86 A N 2.144 124.947 122.820 -0.027 0.000 2.235 86 A HA 0.085 4.395 4.320 -0.017 0.000 0.208 86 A C 0.089 177.661 177.584 -0.020 0.000 1.172 86 A CA 0.256 52.264 52.037 -0.049 0.000 0.786 86 A CB -0.655 18.336 19.000 -0.014 0.000 0.804 86 A HN 0.807 nan 8.150 nan 0.000 0.479 87 H N 0.121 119.265 119.070 0.124 0.000 2.692 87 H HA -0.147 4.399 4.556 -0.017 0.000 0.316 87 H C 0.214 175.598 175.328 0.092 0.000 1.176 87 H CA 0.851 56.955 56.048 0.093 0.000 1.142 87 H CB -2.123 27.675 29.762 0.060 0.000 1.475 87 H HN 0.851 nan 8.280 nan 0.000 0.423 88 S N -1.694 114.142 115.700 0.226 0.000 2.625 88 S HA 0.924 5.383 4.470 -0.017 0.000 0.271 88 S C -0.771 174.016 174.600 0.311 0.000 1.161 88 S CA -0.419 57.909 58.200 0.214 0.000 0.820 88 S CB 3.196 66.476 63.200 0.133 0.000 1.137 88 S HN 0.966 nan 8.310 nan 0.000 0.470 89 A N 0.752 123.708 122.820 0.227 0.000 2.488 89 A HA 0.783 5.093 4.320 -0.017 0.000 0.298 89 A C -0.635 176.991 177.584 0.070 0.000 1.044 89 A CA -0.654 51.448 52.037 0.108 0.000 0.693 89 A CB 1.668 20.678 19.000 0.016 0.000 1.272 89 A HN 0.809 nan 8.150 nan 0.000 0.402 90 T N 2.309 116.864 114.554 0.002 0.000 2.797 90 T HA 0.681 5.020 4.350 -0.017 0.000 0.279 90 T C 0.026 174.491 174.700 -0.392 0.000 0.991 90 T CA -0.020 61.896 62.100 -0.306 0.000 0.979 90 T CB 1.188 69.663 68.868 -0.655 0.000 0.943 90 T HN 0.988 nan 8.240 nan 0.000 0.444 91 T N 0.691 115.009 114.554 -0.394 0.000 2.807 91 T HA 0.585 4.924 4.350 -0.017 0.000 0.279 91 T C -0.805 173.633 174.700 -0.438 0.000 0.993 91 T CA -0.892 61.033 62.100 -0.292 0.000 0.970 91 T CB 1.059 69.847 68.868 -0.134 0.000 0.950 91 T HN 0.528 nan 8.240 nan 0.000 0.441 92 W N 1.898 122.821 121.300 -0.627 0.000 2.478 92 W HA 0.564 5.171 4.660 -0.088 0.000 0.318 92 W C 0.186 176.390 176.519 -0.524 0.000 1.062 92 W CA -0.842 56.093 57.345 -0.684 0.000 1.210 92 W CB 2.101 30.655 29.460 -1.510 0.000 1.325 92 W HN 0.702 nan 8.180 nan 0.000 0.496 93 S N 2.001 117.669 115.700 -0.053 0.000 2.502 93 S HA 0.871 5.330 4.470 -0.017 0.000 0.304 93 S C -0.082 174.555 174.600 0.062 0.000 1.097 93 S CA -0.014 58.185 58.200 -0.001 0.000 1.045 93 S CB 1.373 64.572 63.200 -0.003 0.000 1.019 93 S HN 0.746 nan 8.310 nan 0.000 0.481 94 G N 2.764 111.628 108.800 0.105 0.000 2.510 94 G HA2 0.560 4.510 3.960 -0.017 0.000 0.277 94 G HA3 0.560 4.510 3.960 -0.017 0.000 0.277 94 G C -2.151 172.845 174.900 0.160 0.000 1.223 94 G CA -0.671 44.514 45.100 0.140 0.000 0.887 94 G HN 0.881 nan 8.290 nan 0.000 0.485 95 Q N -1.227 118.677 119.800 0.173 0.000 2.353 95 Q HA 0.566 4.896 4.340 -0.017 0.000 0.275 95 Q C -1.956 174.156 176.000 0.186 0.000 1.029 95 Q CA -1.016 54.892 55.803 0.174 0.000 0.848 95 Q CB 2.543 31.355 28.738 0.125 0.000 1.390 95 Q HN 0.743 nan 8.270 nan 0.000 0.401 96 Y N 1.644 121.989 120.300 0.075 0.000 2.308 96 Y HA 0.574 5.114 4.550 -0.017 0.000 0.329 96 Y C -1.351 174.598 175.900 0.082 0.000 1.111 96 Y CA -0.526 57.599 58.100 0.041 0.000 1.179 96 Y CB 1.388 39.852 38.460 0.006 0.000 1.201 96 Y HN 0.517 nan 8.280 nan 0.000 0.483 97 V N 7.227 126.742 119.914 -0.665 0.000 2.409 97 V HA 0.472 4.582 4.120 -0.017 0.000 0.290 97 V C 0.541 176.203 176.094 -0.719 0.000 1.017 97 V CA -0.475 61.513 62.300 -0.520 0.000 0.841 97 V CB 0.938 32.655 31.823 -0.175 0.000 1.003 97 V HN 1.098 nan 8.190 nan 0.000 0.426 98 G N 2.605 111.027 108.800 -0.630 0.000 2.653 98 G HA2 0.702 4.652 3.960 -0.017 0.000 0.265 98 G HA3 0.702 4.652 3.960 -0.017 0.000 0.265 98 G C 0.321 175.179 174.900 -0.068 0.000 1.237 98 G CA 0.418 45.374 45.100 -0.241 0.000 0.946 98 G HN 1.550 nan 8.290 nan 0.000 0.522 99 G N -2.211 106.600 108.800 0.018 0.000 2.331 99 G HA2 0.438 4.388 3.960 -0.017 0.000 0.402 99 G HA3 0.438 4.388 3.960 -0.017 0.000 0.402 99 G C 0.839 175.763 174.900 0.040 0.000 1.275 99 G CA 0.485 45.600 45.100 0.025 0.000 1.003 99 G HN 1.590 nan 8.290 nan 0.000 0.500 100 A N -0.993 121.847 122.820 0.034 0.000 1.902 100 A HA 0.244 4.553 4.320 -0.017 0.000 0.217 100 A C 1.200 178.810 177.584 0.043 0.000 1.181 100 A CA 2.175 54.232 52.037 0.034 0.000 0.623 100 A CB -0.172 18.843 19.000 0.026 0.000 0.818 100 A HN 0.515 nan 8.150 nan 0.000 0.443 101 E N 0.787 121.018 120.200 0.051 0.000 2.136 101 E HA 0.477 4.817 4.350 -0.017 0.000 0.246 101 E C -0.520 176.142 176.600 0.104 0.000 1.017 101 E CA -0.217 56.228 56.400 0.075 0.000 0.883 101 E CB 0.568 30.311 29.700 0.071 0.000 1.199 101 E HN 0.443 nan 8.360 nan 0.000 0.447 102 A N 3.726 126.629 122.820 0.138 0.000 2.511 102 A HA 0.308 4.617 4.320 -0.017 0.000 0.242 102 A C 0.173 177.985 177.584 0.381 0.000 1.069 102 A CA 0.226 52.398 52.037 0.225 0.000 0.763 102 A CB 0.360 19.578 19.000 0.363 0.000 1.001 102 A HN 0.508 nan 8.150 nan 0.000 0.498 103 R N 0.589 121.264 120.500 0.292 0.000 2.771 103 R HA 0.622 4.951 4.340 -0.017 0.000 0.274 103 R C -1.386 175.017 176.300 0.172 0.000 0.987 103 R CA -0.511 55.789 56.100 0.334 0.000 0.908 103 R CB 2.027 32.451 30.300 0.208 0.000 1.213 103 R HN 0.639 nan 8.270 nan 0.000 0.468 104 I N 1.929 122.593 120.570 0.156 0.000 2.354 104 I HA 0.303 4.463 4.170 -0.017 0.000 0.286 104 I C -0.573 175.728 176.117 0.306 0.000 1.007 104 I CA -0.666 60.719 61.300 0.141 0.000 1.167 104 I CB 1.314 39.285 38.000 -0.049 0.000 1.320 104 I HN 0.347 nan 8.210 nan 0.000 0.458 105 N N 5.253 124.090 118.700 0.229 0.000 2.422 105 N HA 0.395 5.125 4.740 -0.017 0.000 0.266 105 N C -0.381 175.273 175.510 0.239 0.000 1.007 105 N CA -0.068 53.114 53.050 0.219 0.000 0.941 105 N CB 2.086 40.654 38.487 0.135 0.000 1.115 105 N HN 0.638 nan 8.380 nan 0.000 0.492 106 T N -0.761 113.969 114.554 0.293 0.000 2.906 106 T HA 0.423 4.763 4.350 -0.017 0.000 0.295 106 T C -0.686 174.153 174.700 0.231 0.000 1.061 106 T CA -0.932 61.346 62.100 0.297 0.000 1.000 106 T CB 2.287 71.447 68.868 0.488 0.000 1.103 106 T HN 0.235 nan 8.240 nan 0.000 0.486 107 Q N 1.598 121.472 119.800 0.122 0.000 2.345 107 Q HA 0.490 4.820 4.340 -0.017 0.000 0.268 107 Q C -0.952 175.016 176.000 -0.053 0.000 1.054 107 Q CA -0.868 54.921 55.803 -0.024 0.000 0.835 107 Q CB 2.538 31.232 28.738 -0.074 0.000 1.339 107 Q HN 0.878 nan 8.270 nan 0.000 0.447 108 W N 1.743 122.918 121.300 -0.208 0.000 2.962 108 W HA 0.692 5.352 4.660 0.000 0.000 0.341 108 W C -1.948 174.365 176.519 -0.344 0.000 1.155 108 W CA -1.075 55.998 57.345 -0.454 0.000 1.165 108 W CB 0.783 29.665 29.460 -0.965 0.000 1.435 108 W HN 0.402 nan 8.180 nan 0.000 0.546 109 L N 3.865 125.113 121.223 0.042 0.000 2.325 109 L HA 0.376 4.706 4.340 -0.017 0.000 0.281 109 L C -0.754 176.148 176.870 0.053 0.000 1.004 109 L CA -0.982 53.885 54.840 0.046 0.000 0.823 109 L CB 1.618 43.651 42.059 -0.044 0.000 1.236 109 L HN 0.267 nan 8.230 nan 0.000 0.415 110 L N 3.505 124.818 121.223 0.150 0.000 2.295 110 L HA 0.527 4.856 4.340 -0.017 0.000 0.281 110 L C -0.327 176.556 176.870 0.022 0.000 1.018 110 L CA 0.259 55.105 54.840 0.011 0.000 0.841 110 L CB 1.447 43.464 42.059 -0.071 0.000 1.218 110 L HN 0.432 nan 8.230 nan 0.000 0.424 111 T N 3.405 117.966 114.554 0.011 0.000 2.767 111 T HA 0.526 4.865 4.350 -0.017 0.000 0.284 111 T C -0.042 174.678 174.700 0.034 0.000 0.973 111 T CA -0.303 61.807 62.100 0.018 0.000 0.996 111 T CB 0.921 69.796 68.868 0.011 0.000 0.927 111 T HN 0.663 nan 8.240 nan 0.000 0.456 112 S N 1.767 117.484 115.700 0.028 0.000 2.525 112 S HA 0.600 5.060 4.470 -0.017 0.000 0.290 112 S C 0.798 175.424 174.600 0.044 0.000 1.152 112 S CA -0.906 57.320 58.200 0.045 0.000 1.072 112 S CB 1.375 64.592 63.200 0.029 0.000 1.027 112 S HN 0.892 nan 8.310 nan 0.000 0.500 113 G N 2.207 111.045 108.800 0.064 0.000 2.334 113 G HA2 0.424 4.373 3.960 -0.017 0.000 0.261 113 G HA3 0.424 4.373 3.960 -0.017 0.000 0.261 113 G C 0.162 175.071 174.900 0.016 0.000 1.257 113 G CA -0.162 44.958 45.100 0.034 0.000 0.935 113 G HN 0.693 nan 8.290 nan 0.000 0.480 114 T N -0.617 113.939 114.554 0.003 0.000 2.901 114 T HA 0.746 5.086 4.350 -0.017 0.000 0.293 114 T C 0.508 175.202 174.700 -0.010 0.000 1.084 114 T CA -0.167 61.931 62.100 -0.002 0.000 1.008 114 T CB 1.687 70.556 68.868 0.002 0.000 1.170 114 T HN 0.750 nan 8.240 nan 0.000 0.509 115 T N -0.278 114.270 114.554 -0.010 0.000 2.816 115 T HA 0.422 4.762 4.350 -0.017 0.000 0.282 115 T C 0.539 175.234 174.700 -0.008 0.000 0.993 115 T CA -0.472 61.622 62.100 -0.011 0.000 0.994 115 T CB 0.549 69.411 68.868 -0.010 0.000 1.025 115 T HN 0.561 nan 8.240 nan 0.000 0.529 116 E N -0.136 120.060 120.200 -0.007 0.000 2.489 116 E HA 0.313 4.653 4.350 -0.017 0.000 0.193 116 E C 1.836 178.432 176.600 -0.005 0.000 1.057 116 E CA 0.394 56.791 56.400 -0.006 0.000 0.866 116 E CB -0.703 28.993 29.700 -0.006 0.000 0.916 116 E HN 0.724 nan 8.360 nan 0.000 0.500 117 A N 1.390 124.206 122.820 -0.005 0.000 1.832 117 A HA -0.122 4.188 4.320 -0.017 0.000 0.214 117 A C 1.611 179.193 177.584 -0.005 0.000 1.200 117 A CA 1.160 53.194 52.037 -0.005 0.000 0.610 117 A CB -0.229 18.769 19.000 -0.004 0.000 0.842 117 A HN 0.175 nan 8.150 nan 0.000 0.444 118 N N 0.394 119.091 118.700 -0.004 0.000 2.370 118 N HA 0.178 4.908 4.740 -0.017 0.000 0.198 118 N C 1.226 176.734 175.510 -0.004 0.000 1.156 118 N CA 0.746 53.794 53.050 -0.004 0.000 0.839 118 N CB 0.106 38.591 38.487 -0.002 0.000 0.989 118 N HN 0.474 nan 8.380 nan 0.000 0.468 119 A N 0.817 123.634 122.820 -0.004 0.000 2.172 119 A HA 0.069 4.379 4.320 -0.017 0.000 0.216 119 A C 2.230 179.811 177.584 -0.005 0.000 1.154 119 A CA 1.150 53.184 52.037 -0.004 0.000 0.701 119 A CB -0.212 18.785 19.000 -0.005 0.000 0.789 119 A HN 0.293 nan 8.150 nan 0.000 0.465 120 A N -0.443 122.373 122.820 -0.006 0.000 2.168 120 A HA 0.007 4.317 4.320 -0.017 0.000 0.215 120 A C 1.483 179.061 177.584 -0.009 0.000 1.152 120 A CA 1.126 53.158 52.037 -0.008 0.000 0.716 120 A CB -0.138 18.857 19.000 -0.009 0.000 0.794 120 A HN 0.454 nan 8.150 nan 0.000 0.465 121 K N -0.110 120.286 120.400 -0.007 0.000 2.896 121 K HA 0.129 4.438 4.320 -0.017 0.000 0.210 121 K C 0.803 177.401 176.600 -0.004 0.000 1.116 121 K CA 0.521 56.804 56.287 -0.007 0.000 1.050 121 K CB 0.629 33.125 32.500 -0.006 0.000 0.812 121 K HN 0.459 nan 8.250 nan 0.000 0.462 122 S N -0.699 115.000 115.700 -0.003 0.000 2.478 122 S HA 0.006 4.466 4.470 -0.017 0.000 0.222 122 S C 0.877 175.479 174.600 0.004 0.000 1.008 122 S CA 0.156 58.357 58.200 0.002 0.000 0.928 122 S CB 0.124 63.325 63.200 0.003 0.000 0.781 122 S HN 0.017 nan 8.310 nan 0.000 0.518 123 T N 2.549 117.103 114.554 0.000 0.000 2.809 123 T HA 0.606 4.946 4.350 -0.017 0.000 0.284 123 T C -0.642 174.061 174.700 0.005 0.000 0.992 123 T CA -0.551 61.552 62.100 0.003 0.000 0.957 123 T CB 1.488 70.352 68.868 -0.008 0.000 0.942 123 T HN 0.155 nan 8.240 nan 0.000 0.439 124 L N 2.902 124.150 121.223 0.041 0.000 2.360 124 L HA 0.814 5.144 4.340 -0.017 0.000 0.271 124 L C -0.161 176.717 176.870 0.014 0.000 1.057 124 L CA -0.938 53.937 54.840 0.059 0.000 0.803 124 L CB 1.625 43.784 42.059 0.167 0.000 1.207 124 L HN 0.340 nan 8.230 nan 0.000 0.445 125 V N 1.274 121.066 119.914 -0.203 0.000 2.876 125 V HA 0.997 5.107 4.120 -0.017 0.000 0.312 125 V C -0.249 175.251 176.094 -0.990 0.000 1.085 125 V CA 0.152 62.151 62.300 -0.503 0.000 0.945 125 V CB 1.889 33.528 31.823 -0.307 0.000 1.017 125 V HN 0.859 nan 8.190 nan 0.000 0.428 126 G N 3.491 111.289 108.800 -1.670 0.000 2.554 126 G HA2 0.646 4.595 3.960 -0.017 0.000 0.306 126 G HA3 0.646 4.595 3.960 -0.017 0.000 0.306 126 G C -1.737 172.351 174.900 -1.354 0.000 1.320 126 G CA -0.228 43.894 45.100 -1.631 0.000 0.800 126 G HN 1.496 nan 8.290 nan 0.000 0.481 127 H N -1.333 117.327 119.070 -0.684 0.000 2.806 127 H HA 0.794 5.340 4.556 -0.017 0.000 0.367 127 H C -1.890 173.523 175.328 0.143 0.000 1.136 127 H CA -1.015 54.896 56.048 -0.228 0.000 1.178 127 H CB 2.584 32.268 29.762 -0.131 0.000 1.718 127 H HN 0.283 nan 8.280 nan 0.000 0.540 128 D N 1.835 122.459 120.400 0.373 0.000 2.787 128 D HA 0.319 4.948 4.640 -0.017 0.000 0.246 128 D C -0.657 175.720 176.300 0.127 0.000 1.150 128 D CA -0.558 53.593 54.000 0.251 0.000 0.864 128 D CB 2.289 43.259 40.800 0.284 0.000 1.481 128 D HN 0.634 nan 8.370 nan 0.000 0.509 129 T N 1.938 116.490 114.554 -0.004 0.000 2.756 129 T HA 0.432 4.772 4.350 -0.017 0.000 0.290 129 T C -0.286 174.370 174.700 -0.073 0.000 0.985 129 T CA -0.436 61.699 62.100 0.059 0.000 0.955 129 T CB 0.127 69.068 68.868 0.122 0.000 0.930 129 T HN 0.055 nan 8.240 nan 0.000 0.451 130 F N 2.886 123.010 119.950 0.290 0.000 2.415 130 F HA 0.527 5.047 4.527 -0.011 0.000 0.348 130 F C 1.236 177.360 175.800 0.540 0.000 1.119 130 F CA -0.724 57.504 58.000 0.380 0.000 1.069 130 F CB 1.419 40.590 39.000 0.285 0.000 1.124 130 F HN 0.491 nan 8.300 nan 0.000 0.472 131 T N -0.581 114.413 114.554 0.735 0.000 2.916 131 T HA 0.354 4.694 4.350 -0.017 0.000 0.292 131 T C 0.704 175.686 174.700 0.470 0.000 1.055 131 T CA -1.100 61.364 62.100 0.606 0.000 1.009 131 T CB 1.955 71.029 68.868 0.344 0.000 1.118 131 T HN 0.457 nan 8.240 nan 0.000 0.497 132 K N 0.317 120.774 120.400 0.094 0.000 2.360 132 K HA 0.065 4.374 4.320 -0.017 0.000 0.201 132 K C 1.152 177.830 176.600 0.130 0.000 1.046 132 K CA 0.867 57.048 56.287 -0.175 0.000 0.945 132 K CB -0.576 31.761 32.500 -0.272 0.000 0.750 132 K HN 0.675 nan 8.250 nan 0.000 0.464 133 V N 0.000 120.032 119.914 0.196 0.000 2.409 133 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 133 V CA 0.000 62.347 62.300 0.079 0.000 1.235 133 V CB 0.000 31.828 31.823 0.009 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556