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 3blz_1_I DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.047 0.000 1.280 3 N CA 0.000 53.072 53.050 0.037 0.000 0.885 3 N CB 0.000 38.502 38.487 0.025 0.000 1.341 4 T N 1.060 115.651 114.554 0.061 0.000 2.912 4 T HA 0.643 4.994 4.350 0.002 0.000 0.288 4 T C -0.365 174.391 174.700 0.093 0.000 1.030 4 T CA 0.156 62.302 62.100 0.077 0.000 1.020 4 T CB 1.646 70.569 68.868 0.090 0.000 1.056 4 T HN 0.332 nan 8.240 nan 0.000 0.480 5 T N 1.482 116.097 114.554 0.100 0.000 2.912 5 T HA 0.356 4.708 4.350 0.002 0.000 0.280 5 T C 0.949 175.734 174.700 0.141 0.000 0.989 5 T CA -0.585 61.589 62.100 0.123 0.000 0.995 5 T CB 0.713 69.648 68.868 0.113 0.000 1.077 5 T HN 0.601 nan 8.240 nan 0.000 0.531 6 Y N 1.250 121.579 120.300 0.047 0.000 2.081 6 Y HA -0.162 4.389 4.550 0.002 0.000 0.280 6 Y C 2.510 178.428 175.900 0.031 0.000 1.163 6 Y CA 2.084 60.204 58.100 0.034 0.000 1.135 6 Y CB -0.781 37.679 38.460 0.000 0.000 0.970 6 Y HN 0.484 nan 8.280 nan 0.000 0.498 7 V N 0.148 120.156 119.914 0.158 0.000 2.332 7 V HA -0.375 3.746 4.120 0.002 0.000 0.248 7 V C 2.177 178.339 176.094 0.113 0.000 1.055 7 V CA 2.341 64.687 62.300 0.078 0.000 1.038 7 V CB -0.743 31.152 31.823 0.120 0.000 0.651 7 V HN 0.471 nan 8.190 nan 0.000 0.450 8 Q N -0.732 119.148 119.800 0.133 0.000 2.084 8 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 8 Q C 2.401 178.469 176.000 0.113 0.000 0.978 8 Q CA 1.511 57.403 55.803 0.149 0.000 0.844 8 Q CB -0.165 28.646 28.738 0.122 0.000 0.898 8 Q HN 0.593 nan 8.270 nan 0.000 0.426 9 E N 0.017 120.247 120.200 0.050 0.000 2.072 9 E HA -0.178 4.173 4.350 0.002 0.000 0.191 9 E C 1.726 178.190 176.600 -0.226 0.000 0.985 9 E CA 0.806 57.212 56.400 0.011 0.000 0.801 9 E CB -0.388 29.320 29.700 0.014 0.000 0.750 9 E HN 0.410 nan 8.360 nan 0.000 0.452 10 Y N 1.819 121.878 120.300 -0.402 0.000 2.069 10 Y HA -0.306 4.245 4.550 0.002 0.000 0.278 10 Y C 2.407 178.098 175.900 -0.347 0.000 1.175 10 Y CA 2.128 59.951 58.100 -0.462 0.000 1.134 10 Y CB -0.263 37.905 38.460 -0.486 0.000 0.965 10 Y HN 0.182 nan 8.280 nan 0.000 0.498 11 H N -0.679 118.417 119.070 0.044 0.000 2.423 11 H HA 0.001 4.558 4.556 0.002 0.000 0.297 11 H C 2.306 177.573 175.328 -0.101 0.000 1.075 11 H CA 1.053 57.099 56.048 -0.003 0.000 1.342 11 H CB -0.634 29.183 29.762 0.092 0.000 1.395 11 H HN 0.532 nan 8.280 nan 0.000 0.530 12 A N 1.047 123.878 122.820 0.019 0.000 1.873 12 A HA -0.091 4.230 4.320 0.002 0.000 0.215 12 A C 2.627 180.139 177.584 -0.120 0.000 1.186 12 A CA 1.045 53.099 52.037 0.028 0.000 0.616 12 A CB -0.706 18.407 19.000 0.189 0.000 0.823 12 A HN 0.267 nan 8.150 nan 0.000 0.442 13 I N -0.373 119.953 120.570 -0.406 0.000 2.226 13 I HA -0.213 3.958 4.170 0.002 0.000 0.245 13 I C 2.306 178.169 176.117 -0.425 0.000 1.100 13 I CA 1.048 62.017 61.300 -0.551 0.000 1.374 13 I CB -0.326 37.154 38.000 -0.866 0.000 1.057 13 I HN 0.140 nan 8.210 nan 0.000 0.413 14 V N 0.787 120.425 119.914 -0.460 0.000 2.392 14 V HA -0.319 3.803 4.120 0.002 0.000 0.249 14 V C 2.490 178.476 176.094 -0.180 0.000 1.059 14 V CA 2.186 64.276 62.300 -0.349 0.000 1.051 14 V CB -0.656 30.962 31.823 -0.341 0.000 0.658 14 V HN 0.505 nan 8.190 nan 0.000 0.455 15 E N -0.070 120.059 120.200 -0.118 0.000 2.110 15 E HA -0.192 4.159 4.350 0.002 0.000 0.193 15 E C 2.146 178.701 176.600 -0.075 0.000 0.988 15 E CA 1.648 58.011 56.400 -0.062 0.000 0.804 15 E CB 0.003 29.691 29.700 -0.020 0.000 0.745 15 E HN 0.445 nan 8.360 nan 0.000 0.458 16 V N 1.106 120.956 119.914 -0.106 0.000 2.270 16 V HA -0.252 3.869 4.120 0.002 0.000 0.245 16 V C 2.435 178.426 176.094 -0.173 0.000 1.043 16 V CA 1.560 63.788 62.300 -0.120 0.000 1.014 16 V CB -0.457 31.293 31.823 -0.121 0.000 0.645 16 V HN 0.346 nan 8.190 nan 0.000 0.447 17 L N 0.018 121.091 121.223 -0.250 0.000 2.191 17 L HA -0.150 4.191 4.340 0.002 0.000 0.212 17 L C 2.698 179.507 176.870 -0.102 0.000 1.103 17 L CA 1.518 56.190 54.840 -0.280 0.000 0.769 17 L CB -0.665 41.160 42.059 -0.391 0.000 0.908 17 L HN 0.383 nan 8.230 nan 0.000 0.438 18 S N 0.268 115.916 115.700 -0.088 0.000 2.370 18 S HA -0.232 4.239 4.470 0.002 0.000 0.226 18 S C 2.011 176.603 174.600 -0.012 0.000 1.033 18 S CA 1.584 59.761 58.200 -0.038 0.000 1.011 18 S CB -0.012 63.165 63.200 -0.038 0.000 0.852 18 S HN 0.375 nan 8.310 nan 0.000 0.457 19 K N -0.657 119.737 120.400 -0.011 0.000 2.057 19 K HA -0.133 4.188 4.320 0.002 0.000 0.207 19 K C 2.031 178.668 176.600 0.061 0.000 1.049 19 K CA 1.678 57.972 56.287 0.013 0.000 0.931 19 K CB -0.430 32.076 32.500 0.010 0.000 0.714 19 K HN 0.572 nan 8.250 nan 0.000 0.440 20 Y N 2.557 122.841 120.300 -0.028 0.000 2.145 20 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 20 Y C 1.769 177.708 175.900 0.065 0.000 1.145 20 Y CA 1.558 59.696 58.100 0.062 0.000 1.148 20 Y CB -0.310 38.148 38.460 -0.003 0.000 0.981 20 Y HN 0.060 nan 8.280 nan 0.000 0.507 21 N N 0.632 119.284 118.700 -0.080 0.000 2.104 21 N HA -0.210 4.531 4.740 0.002 0.000 0.190 21 N C 1.929 177.374 175.510 -0.108 0.000 1.024 21 N CA 1.707 54.681 53.050 -0.127 0.000 0.853 21 N CB -0.558 37.932 38.487 0.005 0.000 1.008 21 N HN 0.637 nan 8.380 nan 0.000 0.424 22 E N 0.197 120.362 120.200 -0.058 0.000 2.072 22 E HA -0.086 4.265 4.350 0.002 0.000 0.191 22 E C 1.934 178.506 176.600 -0.047 0.000 0.985 22 E CA 1.049 57.427 56.400 -0.037 0.000 0.801 22 E CB -0.241 29.447 29.700 -0.020 0.000 0.750 22 E HN 0.352 nan 8.360 nan 0.000 0.452 23 G N 0.350 109.113 108.800 -0.062 0.000 2.442 23 G HA2 -0.244 3.717 3.960 0.002 0.000 0.219 23 G HA3 -0.244 3.717 3.960 0.002 0.000 0.219 23 G C 1.521 176.372 174.900 -0.081 0.000 1.141 23 G CA 0.819 45.882 45.100 -0.063 0.000 0.763 23 G HN 0.424 nan 8.290 nan 0.000 0.554 24 G N 0.307 109.013 108.800 -0.155 0.000 2.402 24 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 24 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 24 G C 1.680 176.604 174.900 0.041 0.000 1.162 24 G CA 1.179 46.218 45.100 -0.101 0.000 0.777 24 G HN 0.515 nan 8.290 nan 0.000 0.539 25 K N 0.532 120.931 120.400 -0.001 0.000 2.097 25 K HA -0.000 4.321 4.320 0.002 0.000 0.205 25 K C 2.063 178.682 176.600 0.031 0.000 1.050 25 K CA 0.971 57.272 56.287 0.024 0.000 0.938 25 K CB -0.086 32.419 32.500 0.009 0.000 0.718 25 K HN 0.183 nan 8.250 nan 0.000 0.442 26 K N -0.071 120.340 120.400 0.020 0.000 2.444 26 K HA 0.145 4.466 4.320 0.002 0.000 0.193 26 K C 0.140 176.764 176.600 0.041 0.000 1.024 26 K CA 0.476 56.778 56.287 0.025 0.000 1.077 26 K CB 0.489 32.994 32.500 0.008 0.000 0.833 26 K HN 0.258 nan 8.250 nan 0.000 0.517 27 A N 2.902 125.758 122.820 0.061 0.000 2.560 27 A HA -0.187 4.134 4.320 0.002 0.000 0.299 27 A C -0.487 177.115 177.584 0.029 0.000 1.484 27 A CA 1.145 53.233 52.037 0.084 0.000 0.749 27 A CB -1.542 17.543 19.000 0.141 0.000 1.072 27 A HN 0.433 nan 8.150 nan 0.000 0.426 28 D N -0.445 119.947 120.400 -0.012 0.000 2.386 28 D HA 0.451 5.092 4.640 0.002 0.000 0.247 28 D C 1.124 177.374 176.300 -0.082 0.000 1.336 28 D CA 0.339 54.317 54.000 -0.037 0.000 0.976 28 D CB 1.036 41.820 40.800 -0.027 0.000 1.257 28 D HN 0.536 nan 8.370 nan 0.000 0.570 29 S N 1.631 117.259 115.700 -0.119 0.000 2.419 29 S HA -0.157 4.314 4.470 0.002 0.000 0.233 29 S C 1.676 176.077 174.600 -0.331 0.000 1.016 29 S CA 1.307 59.360 58.200 -0.244 0.000 0.974 29 S CB -0.249 62.789 63.200 -0.269 0.000 0.786 29 S HN 0.419 nan 8.310 nan 0.000 0.492 30 T N 2.318 116.748 114.554 -0.208 0.000 2.759 30 T HA 0.105 4.456 4.350 0.002 0.000 0.269 30 T C 0.975 175.594 174.700 -0.135 0.000 1.042 30 T CA 1.081 63.078 62.100 -0.172 0.000 1.140 30 T CB -0.505 68.303 68.868 -0.101 0.000 0.864 30 T HN 0.429 nan 8.240 nan 0.000 0.455 34 P HA 0.048 nan 4.420 nan 0.000 0.222 34 P C 0.701 178.049 177.300 0.080 0.000 1.147 34 P CA 1.757 64.901 63.100 0.075 0.000 0.790 34 P CB 0.062 31.778 31.700 0.027 0.000 0.780 35 A N -1.863 121.000 122.820 0.073 0.000 2.066 35 A HA -0.008 4.313 4.320 0.002 0.000 0.218 35 A C 0.622 178.067 177.584 -0.231 0.000 1.157 35 A CA 0.753 52.711 52.037 -0.132 0.000 0.670 35 A CB -0.890 17.924 19.000 -0.309 0.000 0.804 35 A HN 0.102 nan 8.150 nan 0.000 0.453 36 F N -0.450 119.591 119.950 0.152 0.000 2.443 36 F HA 0.464 4.992 4.527 0.002 0.000 0.335 36 F C 0.947 176.820 175.800 0.121 0.000 1.104 36 F CA -0.695 57.400 58.000 0.158 0.000 1.013 36 F CB 1.533 40.675 39.000 0.236 0.000 1.136 36 F HN -0.060 nan 8.300 nan 0.000 0.470 37 S N 1.037 116.890 115.700 0.255 0.000 2.563 37 S HA -0.018 4.453 4.470 0.002 0.000 0.284 37 S C 1.401 176.104 174.600 0.172 0.000 1.331 37 S CA 0.036 58.338 58.200 0.171 0.000 1.047 37 S CB 0.476 63.749 63.200 0.122 0.000 0.859 37 S HN 0.811 nan 8.310 nan 0.000 0.514 38 S N 3.424 119.195 115.700 0.119 0.000 2.442 38 S HA -0.131 4.340 4.470 0.002 0.000 0.236 38 S C 1.265 175.896 174.600 0.050 0.000 1.007 38 S CA 0.959 59.212 58.200 0.089 0.000 0.965 38 S CB -0.355 62.884 63.200 0.066 0.000 0.773 38 S HN 0.857 nan 8.310 nan 0.000 0.504 39 Q N 0.786 120.618 119.800 0.054 0.000 2.319 39 Q HA 0.461 4.802 4.340 0.002 0.000 0.202 39 Q C 0.516 176.537 176.000 0.036 0.000 0.896 39 Q CA -0.006 55.818 55.803 0.034 0.000 0.942 39 Q CB 0.327 29.087 28.738 0.037 0.000 1.083 39 Q HN 0.686 nan 8.270 nan 0.000 0.510 40 A N 1.595 124.450 122.820 0.058 0.000 2.483 40 A HA 0.282 4.603 4.320 0.002 0.000 0.238 40 A C 0.512 178.069 177.584 -0.045 0.000 1.070 40 A CA 0.151 52.231 52.037 0.072 0.000 0.770 40 A CB 0.224 19.361 19.000 0.230 0.000 1.008 40 A HN 0.238 nan 8.150 nan 0.000 0.497 41 T N -0.411 114.117 114.554 -0.044 0.000 2.932 41 T HA 0.676 5.027 4.350 0.002 0.000 0.289 41 T C -0.385 174.179 174.700 -0.228 0.000 1.039 41 T CA -0.579 61.411 62.100 -0.183 0.000 1.024 41 T CB 1.255 70.077 68.868 -0.077 0.000 1.090 41 T HN 0.856 nan 8.240 nan 0.000 0.496 42 I N 1.510 121.800 120.570 -0.466 0.000 2.466 42 I HA 0.716 4.887 4.170 0.002 0.000 0.289 42 I C -2.007 173.774 176.117 -0.562 0.000 1.026 42 I CA -1.259 59.829 61.300 -0.353 0.000 1.078 42 I CB 1.083 38.888 38.000 -0.325 0.000 1.249 42 I HN 0.674 nan 8.210 nan 0.000 0.429 43 F N 4.923 124.863 119.950 -0.017 0.000 2.578 43 F HA 0.836 5.364 4.527 0.002 0.000 0.311 43 F C 0.368 176.010 175.800 -0.263 0.000 1.094 43 F CA -0.489 57.470 58.000 -0.069 0.000 0.923 43 F CB 2.257 41.207 39.000 -0.084 0.000 1.230 43 F HN 0.474 nan 8.300 nan 0.000 0.450 44 G N 0.589 109.286 108.800 -0.170 0.000 2.921 44 G HA2 0.673 4.634 3.960 0.002 0.000 0.291 44 G HA3 0.673 4.634 3.960 0.002 0.000 0.291 44 G C -2.121 172.655 174.900 -0.207 0.000 1.370 44 G CA -0.832 43.872 45.100 -0.660 0.000 0.847 44 G HN 0.449 nan 8.290 nan 0.000 0.532 45 V N 1.483 121.286 119.914 -0.184 0.000 2.513 45 V HA 0.443 4.564 4.120 0.002 0.000 0.299 45 V C -0.385 175.712 176.094 0.004 0.000 1.035 45 V CA -0.725 61.545 62.300 -0.049 0.000 0.889 45 V CB 1.471 33.277 31.823 -0.028 0.000 0.988 45 V HN 0.963 nan 8.190 nan 0.000 0.440 46 D N 3.074 123.494 120.400 0.034 0.000 2.478 46 D HA 0.137 4.778 4.640 0.002 0.000 0.269 46 D C 1.110 177.440 176.300 0.049 0.000 1.232 46 D CA -0.498 53.536 54.000 0.058 0.000 1.059 46 D CB 1.219 42.056 40.800 0.061 0.000 1.104 46 D HN 0.147 nan 8.370 nan 0.000 0.566 47 V N -0.158 119.789 119.914 0.056 0.000 2.720 47 V HA -0.168 3.953 4.120 0.002 0.000 0.256 47 V C 0.549 176.666 176.094 0.038 0.000 1.082 47 V CA 1.879 64.208 62.300 0.049 0.000 1.101 47 V CB -0.624 31.230 31.823 0.053 0.000 0.693 47 V HN 0.427 nan 8.190 nan 0.000 0.479 48 D N 0.699 121.120 120.400 0.034 0.000 2.325 48 D HA 0.092 4.734 4.640 0.002 0.000 0.234 48 D C 0.805 177.117 176.300 0.020 0.000 1.122 48 D CA 0.129 54.144 54.000 0.025 0.000 0.850 48 D CB -0.371 40.443 40.800 0.024 0.000 0.921 48 D HN 0.485 nan 8.370 nan 0.000 0.513 49 N N 0.472 119.185 118.700 0.022 0.000 2.741 49 N HA -0.200 4.541 4.740 0.002 0.000 0.251 49 N C -0.288 175.223 175.510 0.003 0.000 1.112 49 N CA 0.812 53.870 53.050 0.013 0.000 0.750 49 N CB -0.931 37.563 38.487 0.011 0.000 1.119 49 N HN 0.393 nan 8.380 nan 0.000 0.561 50 K N 0.453 120.858 120.400 0.008 0.000 2.138 50 K HA 0.380 4.701 4.320 0.002 0.000 0.263 50 K C 0.234 176.837 176.600 0.005 0.000 0.965 50 K CA -0.941 55.347 56.287 0.002 0.000 0.868 50 K CB 1.594 34.101 32.500 0.011 0.000 1.083 50 K HN -0.032 nan 8.250 nan 0.000 0.443 51 L N 1.859 123.075 121.223 -0.012 0.000 2.525 51 L HA 0.031 4.372 4.340 0.002 0.000 0.278 51 L C -0.102 176.817 176.870 0.082 0.000 1.218 51 L CA 1.427 56.264 54.840 -0.004 0.000 0.878 51 L CB 0.553 42.556 42.059 -0.092 0.000 1.127 51 L HN 0.637 nan 8.230 nan 0.000 0.492 52 T N 3.718 118.371 114.554 0.164 0.000 2.952 52 T HA 0.779 5.130 4.350 0.002 0.000 0.305 52 T C -0.312 174.532 174.700 0.240 0.000 1.064 52 T CA 0.216 62.427 62.100 0.184 0.000 1.008 52 T CB 0.875 69.810 68.868 0.111 0.000 1.078 52 T HN 1.233 nan 8.240 nan 0.000 0.459 53 G N 2.028 110.887 108.800 0.098 0.000 2.247 53 G HA2 0.532 4.493 3.960 0.002 0.000 0.229 53 G HA3 0.532 4.493 3.960 0.002 0.000 0.229 53 G C 0.112 174.763 174.900 -0.416 0.000 1.345 53 G CA 0.343 45.298 45.100 -0.241 0.000 1.100 53 G HN 2.046 nan 8.290 nan 0.000 0.473 54 G N -0.672 107.535 108.800 -0.989 0.000 2.295 54 G HA2 0.516 4.477 3.960 0.002 0.000 0.155 54 G HA3 0.516 4.477 3.960 0.002 0.000 0.155 54 G C -3.050 171.546 174.900 -0.507 0.000 1.307 54 G CA 0.591 45.326 45.100 -0.608 0.000 1.140 54 G HN 1.231 nan 8.290 nan 0.000 0.470 55 P HA 0.253 nan 4.420 nan 0.000 0.266 55 P C 0.813 177.879 177.300 -0.390 0.000 1.195 55 P CA -0.110 62.829 63.100 -0.270 0.000 0.768 55 P CB 0.931 32.520 31.700 -0.185 0.000 0.838 56 I N 2.324 122.625 120.570 -0.449 0.000 2.530 56 I HA -0.252 3.919 4.170 0.002 0.000 0.257 56 I C 2.313 177.793 176.117 -1.062 0.000 1.179 56 I CA 1.545 62.389 61.300 -0.761 0.000 1.440 56 I CB -0.856 36.665 38.000 -0.797 0.000 1.087 56 I HN 0.321 nan 8.210 nan 0.000 0.440 57 Q N 0.727 120.126 119.800 -0.668 0.000 2.152 57 Q HA -0.168 4.174 4.340 0.002 0.000 0.206 57 Q C 2.254 178.017 176.000 -0.395 0.000 0.985 57 Q CA 2.143 57.670 55.803 -0.460 0.000 0.863 57 Q CB -1.100 27.545 28.738 -0.156 0.000 0.904 57 Q HN 0.526 nan 8.270 nan 0.000 0.422 58 G N 0.588 109.165 108.800 -0.371 0.000 2.469 58 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 58 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 58 G C 1.319 176.026 174.900 -0.321 0.000 1.136 58 G CA 1.036 45.963 45.100 -0.287 0.000 0.759 58 G HN 0.447 nan 8.290 nan 0.000 0.562 59 L N -0.260 120.678 121.223 -0.476 0.000 2.017 59 L HA 0.103 4.444 4.340 0.002 0.000 0.208 59 L C 2.475 179.189 176.870 -0.259 0.000 1.073 59 L CA 1.572 56.146 54.840 -0.444 0.000 0.745 59 L CB -0.719 41.000 42.059 -0.567 0.000 0.894 59 L HN 0.155 nan 8.230 nan 0.000 0.432 60 F N 0.321 120.105 119.950 -0.276 0.000 2.216 60 F HA -0.160 4.368 4.527 0.002 0.000 0.300 60 F C 2.364 178.058 175.800 -0.177 0.000 1.085 60 F CA 0.980 58.852 58.000 -0.214 0.000 1.326 60 F CB -1.451 37.447 39.000 -0.170 0.000 1.027 60 F HN 0.215 nan 8.300 nan 0.000 0.497 61 D N 0.087 120.488 120.400 0.002 0.000 2.117 61 D HA -0.116 4.525 4.640 0.002 0.000 0.197 61 D C 2.577 178.836 176.300 -0.069 0.000 0.987 61 D CA 1.050 55.031 54.000 -0.033 0.000 0.829 61 D CB -0.525 40.244 40.800 -0.052 0.000 0.961 61 D HN 0.106 nan 8.370 nan 0.000 0.460 62 V N 1.412 121.238 119.914 -0.147 0.000 2.427 62 V HA -0.187 3.934 4.120 0.002 0.000 0.248 62 V C 2.386 178.301 176.094 -0.298 0.000 1.051 62 V CA 0.846 63.027 62.300 -0.198 0.000 1.048 62 V CB -0.153 31.485 31.823 -0.308 0.000 0.666 62 V HN 0.176 nan 8.190 nan 0.000 0.456 63 I N 0.243 120.594 120.570 -0.366 0.000 2.252 63 I HA -0.162 4.010 4.170 0.002 0.000 0.245 63 I C 2.206 178.278 176.117 -0.074 0.000 1.102 63 I CA 1.667 62.752 61.300 -0.357 0.000 1.385 63 I CB -1.123 36.729 38.000 -0.246 0.000 1.064 63 I HN 0.348 nan 8.210 nan 0.000 0.414 64 D N 0.531 120.907 120.400 -0.040 0.000 2.162 64 D HA -0.075 4.566 4.640 0.002 0.000 0.203 64 D C 1.650 177.976 176.300 0.044 0.000 0.967 64 D CA 0.887 54.893 54.000 0.009 0.000 0.840 64 D CB -0.116 40.684 40.800 -0.000 0.000 0.972 64 D HN 0.336 nan 8.370 nan 0.000 0.482 65 N N -0.374 118.352 118.700 0.043 0.000 2.282 65 N HA 0.031 4.772 4.740 0.002 0.000 0.185 65 N C 1.413 176.991 175.510 0.113 0.000 1.099 65 N CA 0.167 53.256 53.050 0.065 0.000 0.878 65 N CB 1.579 40.091 38.487 0.041 0.000 0.993 65 N HN 0.079 nan 8.380 nan 0.000 0.481 66 V N -0.268 119.748 119.914 0.169 0.000 2.996 66 V HA 0.250 4.371 4.120 0.002 0.000 0.235 66 V C 0.245 176.592 176.094 0.421 0.000 1.205 66 V CA 0.241 62.712 62.300 0.285 0.000 1.225 66 V CB 0.102 32.124 31.823 0.331 0.000 0.995 66 V HN -0.103 nan 8.190 nan 0.000 0.484 67 F N 2.497 122.489 119.950 0.070 0.000 2.406 67 F HA 0.422 4.950 4.527 0.002 0.000 0.327 67 F C 0.802 176.627 175.800 0.042 0.000 1.153 67 F CA -1.236 56.774 58.000 0.016 0.000 1.218 67 F CB 0.159 39.145 39.000 -0.022 0.000 1.215 67 F HN 0.313 nan 8.300 nan 0.000 0.570 68 H N -0.325 118.843 119.070 0.163 0.000 2.731 68 H HA 0.481 5.038 4.556 0.002 0.000 0.368 68 H C -3.032 172.341 175.328 0.076 0.000 1.168 68 H CA -2.904 53.197 56.048 0.089 0.000 1.181 68 H CB 1.001 30.782 29.762 0.031 0.000 1.743 68 H HN 0.185 nan 8.280 nan 0.000 0.547 69 P HA 0.020 nan 4.420 nan 0.000 0.264 69 P C -0.532 176.840 177.300 0.120 0.000 1.193 69 P CA 0.213 63.377 63.100 0.107 0.000 0.763 69 P CB 0.460 32.215 31.700 0.091 0.000 0.810 70 S N 5.642 121.372 115.700 0.050 0.000 2.426 70 S HA 0.242 4.713 4.470 0.002 0.000 0.236 70 S C -1.450 173.170 174.600 0.034 0.000 1.368 70 S CA -0.983 57.239 58.200 0.037 0.000 1.154 70 S CB 0.782 63.959 63.200 -0.039 0.000 1.037 70 S HN 0.424 nan 8.310 nan 0.000 0.481 71 P HA -0.126 nan 4.420 nan 0.000 0.218 71 P C 0.600 177.912 177.300 0.019 0.000 1.148 71 P CA 1.142 64.258 63.100 0.027 0.000 0.822 71 P CB 0.253 31.968 31.700 0.025 0.000 0.784 72 E N -0.464 119.746 120.200 0.017 0.000 2.489 72 E HA 0.219 4.570 4.350 0.002 0.000 0.193 72 E C 0.687 177.293 176.600 0.010 0.000 1.057 72 E CA -0.404 56.002 56.400 0.010 0.000 0.866 72 E CB -0.078 29.624 29.700 0.004 0.000 0.916 72 E HN 0.182 nan 8.360 nan 0.000 0.500 73 A N 2.133 124.961 122.820 0.014 0.000 2.511 73 A HA 0.082 4.403 4.320 0.002 0.000 0.242 73 A C 0.091 177.692 177.584 0.027 0.000 1.069 73 A CA 0.353 52.404 52.037 0.022 0.000 0.763 73 A CB 0.311 19.329 19.000 0.030 0.000 1.001 73 A HN -0.057 nan 8.150 nan 0.000 0.498 74 K N 1.117 121.538 120.400 0.034 0.000 2.471 74 K HA 0.605 4.926 4.320 0.002 0.000 0.252 74 K C -0.839 175.793 176.600 0.053 0.000 0.938 74 K CA -0.295 56.013 56.287 0.036 0.000 0.796 74 K CB 2.357 34.871 32.500 0.025 0.000 1.161 74 K HN 0.805 nan 8.250 nan 0.000 0.425 75 A N 1.535 124.390 122.820 0.057 0.000 2.340 75 A HA 0.862 5.183 4.320 0.002 0.000 0.331 75 A C -1.054 176.570 177.584 0.066 0.000 1.140 75 A CA -0.668 51.416 52.037 0.079 0.000 0.801 75 A CB 1.468 20.520 19.000 0.087 0.000 1.234 75 A HN 0.679 nan 8.150 nan 0.000 0.469 76 A N 2.029 124.893 122.820 0.074 0.000 2.335 76 A HA 0.630 4.952 4.320 0.002 0.000 0.304 76 A C -0.546 177.080 177.584 0.069 0.000 1.118 76 A CA -0.402 51.674 52.037 0.064 0.000 0.757 76 A CB 0.379 19.413 19.000 0.057 0.000 1.188 76 A HN 0.721 nan 8.150 nan 0.000 0.460 77 I N 3.550 124.155 120.570 0.058 0.000 2.293 77 I HA 0.104 4.275 4.170 0.002 0.000 0.299 77 I C 1.536 177.697 176.117 0.074 0.000 1.153 77 I CA -0.094 61.231 61.300 0.042 0.000 1.302 77 I CB 0.853 38.844 38.000 -0.016 0.000 1.460 77 I HN 0.813 nan 8.210 nan 0.000 0.552 78 A N 6.705 129.571 122.820 0.077 0.000 1.930 78 A HA -0.051 4.270 4.320 0.002 0.000 0.217 78 A C 1.285 178.932 177.584 0.104 0.000 1.175 78 A CA 1.116 53.205 52.037 0.086 0.000 0.627 78 A CB 0.078 19.127 19.000 0.082 0.000 0.815 78 A HN 0.743 nan 8.150 nan 0.000 0.443 79 R N -1.176 119.392 120.500 0.113 0.000 2.561 79 R HA 0.585 4.927 4.340 0.002 0.000 0.266 79 R C -2.349 174.017 176.300 0.110 0.000 1.091 79 R CA -0.581 55.597 56.100 0.130 0.000 0.927 79 R CB 0.964 31.348 30.300 0.140 0.000 1.240 79 R HN 0.183 nan 8.270 nan 0.000 0.449 80 I N 3.210 123.858 120.570 0.130 0.000 2.468 80 I HA 0.271 4.443 4.170 0.002 0.000 0.284 80 I C -1.092 175.084 176.117 0.097 0.000 1.038 80 I CA -0.894 60.430 61.300 0.040 0.000 1.083 80 I CB 2.081 40.017 38.000 -0.105 0.000 1.223 80 I HN 0.467 nan 8.210 nan 0.000 0.443 81 D N 7.266 127.708 120.400 0.070 0.000 2.232 81 D HA 0.593 5.234 4.640 0.002 0.000 0.242 81 D C -0.473 175.847 176.300 0.035 0.000 1.093 81 D CA 0.144 54.214 54.000 0.118 0.000 0.845 81 D CB 1.675 42.532 40.800 0.096 0.000 1.124 81 D HN 0.292 nan 8.370 nan 0.000 0.467 82 I N 2.000 122.614 120.570 0.074 0.000 2.447 82 I HA 0.345 4.516 4.170 0.002 0.000 0.287 82 I C -0.840 175.361 176.117 0.141 0.000 1.023 82 I CA -0.951 60.329 61.300 -0.034 0.000 1.083 82 I CB 2.080 39.864 38.000 -0.359 0.000 1.245 82 I HN -0.073 nan 8.210 nan 0.000 0.434 83 V N 5.693 125.698 119.914 0.151 0.000 2.398 83 V HA 0.624 4.745 4.120 0.002 0.000 0.282 83 V C 0.803 176.997 176.094 0.167 0.000 1.014 83 V CA 0.032 62.425 62.300 0.155 0.000 0.838 83 V CB 0.643 32.538 31.823 0.119 0.000 1.018 83 V HN 1.136 nan 8.190 nan 0.000 0.432 84 G N 5.164 114.062 108.800 0.163 0.000 2.602 84 G HA2 -0.382 3.579 3.960 0.002 0.000 0.310 84 G HA3 -0.382 3.579 3.960 0.002 0.000 0.310 84 G C 1.083 176.081 174.900 0.162 0.000 1.183 84 G CA 1.175 46.354 45.100 0.131 0.000 0.979 84 G HN 1.351 nan 8.290 nan 0.000 0.545 85 T N -0.761 113.833 114.554 0.067 0.000 3.129 85 T HA 0.653 5.005 4.350 0.002 0.000 0.251 85 T C 0.704 175.447 174.700 0.073 0.000 1.117 85 T CA 1.495 63.551 62.100 -0.073 0.000 1.034 85 T CB 0.146 68.945 68.868 -0.115 0.000 0.968 85 T HN 1.961 nan 8.240 nan 0.000 0.526 86 A N 0.472 123.460 122.820 0.281 0.000 2.374 86 A HA 0.946 5.267 4.320 0.002 0.000 0.317 86 A C -0.331 177.454 177.584 0.336 0.000 1.094 86 A CA -0.661 51.563 52.037 0.311 0.000 0.765 86 A CB 1.555 20.648 19.000 0.156 0.000 1.268 86 A HN 0.859 nan 8.150 nan 0.000 0.438 87 A N 0.690 123.657 122.820 0.245 0.000 2.594 87 A HA 0.854 5.175 4.320 0.002 0.000 0.295 87 A C -0.411 177.190 177.584 0.029 0.000 1.071 87 A CA 0.119 52.164 52.037 0.013 0.000 0.685 87 A CB 1.302 20.067 19.000 -0.391 0.000 1.285 87 A HN 2.228 nan 8.150 nan 0.000 0.405 88 S N 0.265 115.974 115.700 0.016 0.000 2.538 88 S HA 0.880 5.351 4.470 0.002 0.000 0.288 88 S C -0.465 174.180 174.600 0.076 0.000 1.108 88 S CA 0.022 58.266 58.200 0.073 0.000 0.971 88 S CB 1.624 64.876 63.200 0.086 0.000 1.041 88 S HN 2.282 nan 8.310 nan 0.000 0.483 89 A N 2.549 125.457 122.820 0.146 0.000 2.401 89 A HA 0.870 5.191 4.320 0.002 0.000 0.310 89 A C -0.475 177.292 177.584 0.305 0.000 1.075 89 A CA -1.001 51.114 52.037 0.130 0.000 0.746 89 A CB 1.578 20.544 19.000 -0.056 0.000 1.277 89 A HN 0.974 nan 8.150 nan 0.000 0.425 90 R N 1.933 122.567 120.500 0.222 0.000 2.494 90 R HA 0.738 5.079 4.340 0.002 0.000 0.305 90 R C -1.801 174.559 176.300 0.100 0.000 0.959 90 R CA -0.453 55.733 56.100 0.144 0.000 0.864 90 R CB 0.886 31.263 30.300 0.129 0.000 1.159 90 R HN 0.678 nan 8.270 nan 0.000 0.446 91 I N 3.413 124.058 120.570 0.124 0.000 2.466 91 I HA 0.274 4.445 4.170 0.002 0.000 0.289 91 I C -1.080 175.123 176.117 0.144 0.000 1.026 91 I CA -0.938 60.456 61.300 0.157 0.000 1.078 91 I CB 2.336 40.502 38.000 0.277 0.000 1.249 91 I HN 0.595 nan 8.210 nan 0.000 0.429 92 D N 3.937 124.411 120.400 0.123 0.000 2.192 92 D HA 0.574 5.215 4.640 0.002 0.000 0.246 92 D C -0.830 175.562 176.300 0.153 0.000 1.042 92 D CA -0.002 54.078 54.000 0.134 0.000 0.847 92 D CB 1.978 42.823 40.800 0.076 0.000 1.186 92 D HN 0.360 nan 8.370 nan 0.000 0.461 93 T N 1.487 116.159 114.554 0.197 0.000 2.921 93 T HA 0.405 4.756 4.350 0.002 0.000 0.297 93 T C -1.126 173.649 174.700 0.126 0.000 1.013 93 T CA -0.901 61.309 62.100 0.184 0.000 0.990 93 T CB 1.438 70.475 68.868 0.282 0.000 1.023 93 T HN 0.129 nan 8.240 nan 0.000 0.447 94 D N 1.937 122.375 120.400 0.064 0.000 2.198 94 D HA 0.350 4.991 4.640 0.002 0.000 0.247 94 D C -0.046 176.262 176.300 0.012 0.000 1.010 94 D CA -0.180 53.827 54.000 0.012 0.000 0.880 94 D CB 1.057 41.853 40.800 -0.007 0.000 1.209 94 D HN 0.574 nan 8.370 nan 0.000 0.451 95 D N 0.947 121.332 120.400 -0.026 0.000 2.699 95 D HA -0.224 4.417 4.640 0.002 0.000 0.239 95 D C -0.095 176.185 176.300 -0.033 0.000 1.136 95 D CA 0.470 54.444 54.000 -0.042 0.000 0.668 95 D CB -1.104 39.679 40.800 -0.028 0.000 1.060 95 D HN 0.379 nan 8.370 nan 0.000 0.429 96 I N -0.065 120.496 120.570 -0.015 0.000 2.330 96 I HA 0.096 4.267 4.170 0.002 0.000 0.286 96 I C 0.172 176.159 176.117 -0.217 0.000 1.025 96 I CA -0.141 61.147 61.300 -0.020 0.000 1.197 96 I CB 0.637 38.741 38.000 0.173 0.000 1.358 96 I HN 0.055 nan 8.210 nan 0.000 0.467 97 S N 5.294 120.719 115.700 -0.458 0.000 3.486 97 S HA -0.219 4.252 4.470 0.002 0.000 0.371 97 S C 1.149 175.438 174.600 -0.520 0.000 1.001 97 S CA 0.985 58.719 58.200 -0.777 0.000 1.164 97 S CB -1.581 60.881 63.200 -1.230 0.000 0.911 97 S HN 1.466 nan 8.310 nan 0.000 0.472 98 G N -1.325 107.260 108.800 -0.360 0.000 2.159 98 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 98 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 98 G C -0.109 174.426 174.900 -0.609 0.000 0.977 98 G CA 0.319 45.151 45.100 -0.447 0.000 0.652 98 G HN 0.631 nan 8.290 nan 0.000 0.531 99 F N -0.124 119.646 119.950 -0.300 0.000 2.507 99 F HA 0.746 5.274 4.527 0.002 0.000 0.327 99 F C 0.689 176.219 175.800 -0.449 0.000 1.068 99 F CA -1.102 56.620 58.000 -0.463 0.000 0.965 99 F CB 1.566 40.102 39.000 -0.774 0.000 1.192 99 F HN 0.062 nan 8.300 nan 0.000 0.476 100 R N 2.312 122.654 120.500 -0.263 0.000 2.387 100 R HA 0.625 4.966 4.340 0.002 0.000 0.314 100 R C -2.054 174.119 176.300 -0.212 0.000 0.958 100 R CA -0.340 55.655 56.100 -0.175 0.000 0.846 100 R CB 0.667 30.909 30.300 -0.096 0.000 1.147 100 R HN 0.534 nan 8.270 nan 0.000 0.447 101 F N 0.855 120.970 119.950 0.275 0.000 2.577 101 F HA 0.433 4.962 4.527 0.002 0.000 0.318 101 F C 0.038 176.035 175.800 0.328 0.000 1.065 101 F CA -0.636 57.560 58.000 0.326 0.000 0.929 101 F CB 2.687 41.813 39.000 0.210 0.000 1.237 101 F HN 0.308 nan 8.300 nan 0.000 0.468 102 T N 1.597 116.484 114.554 0.555 0.000 2.807 102 T HA 0.452 4.803 4.350 0.002 0.000 0.279 102 T C -1.333 173.410 174.700 0.070 0.000 0.993 102 T CA -0.755 61.493 62.100 0.248 0.000 0.970 102 T CB 1.192 70.170 68.868 0.184 0.000 0.950 102 T HN 0.288 nan 8.240 nan 0.000 0.441 103 D N 1.689 122.038 120.400 -0.086 0.000 2.362 103 D HA 0.512 5.153 4.640 0.002 0.000 0.247 103 D C -0.949 175.120 176.300 -0.386 0.000 1.050 103 D CA -0.313 53.582 54.000 -0.175 0.000 0.839 103 D CB 1.587 42.350 40.800 -0.061 0.000 1.283 103 D HN 0.303 nan 8.370 nan 0.000 0.477 104 F N 1.204 121.063 119.950 -0.151 0.000 2.482 104 F HA 0.491 5.019 4.527 0.002 0.000 0.331 104 F C -0.298 175.330 175.800 -0.286 0.000 1.115 104 F CA -0.797 57.160 58.000 -0.071 0.000 0.955 104 F CB 1.199 40.188 39.000 -0.017 0.000 1.136 104 F HN 0.106 nan 8.300 nan 0.000 0.452 105 F N 1.821 121.862 119.950 0.151 0.000 2.520 105 F HA 0.450 4.978 4.527 0.002 0.000 0.322 105 F C -0.084 175.745 175.800 0.048 0.000 1.103 105 F CA -0.982 57.043 58.000 0.042 0.000 0.926 105 F CB 1.468 40.423 39.000 -0.076 0.000 1.154 105 F HN 0.293 nan 8.300 nan 0.000 0.453 106 N N 3.314 122.139 118.700 0.208 0.000 2.419 106 N HA 0.636 5.377 4.740 0.002 0.000 0.277 106 N C -1.272 174.333 175.510 0.160 0.000 1.006 106 N CA -0.391 52.751 53.050 0.154 0.000 0.923 106 N CB 1.604 40.158 38.487 0.112 0.000 1.140 106 N HN 0.395 nan 8.380 nan 0.000 0.488 107 L N 1.781 123.097 121.223 0.155 0.000 2.354 107 L HA 0.631 4.972 4.340 0.002 0.000 0.269 107 L C -0.422 176.643 176.870 0.326 0.000 1.005 107 L CA -0.533 54.431 54.840 0.207 0.000 0.819 107 L CB 1.837 43.995 42.059 0.164 0.000 1.311 107 L HN 0.228 nan 8.230 nan 0.000 0.423 108 L N 1.444 122.842 121.223 0.292 0.000 2.370 108 L HA 0.531 4.873 4.340 0.002 0.000 0.266 108 L C -0.289 176.511 176.870 -0.117 0.000 1.002 108 L CA -0.761 54.168 54.840 0.148 0.000 0.818 108 L CB 2.227 44.313 42.059 0.045 0.000 1.325 108 L HN 0.513 nan 8.230 nan 0.000 0.418 109 K N 2.294 122.306 120.400 -0.647 0.000 2.231 109 K HA 0.405 4.726 4.320 0.002 0.000 0.275 109 K C -1.303 175.011 176.600 -0.476 0.000 1.105 109 K CA -0.326 55.349 56.287 -1.020 0.000 0.931 109 K CB 0.614 32.127 32.500 -1.644 0.000 1.296 109 K HN 0.319 nan 8.250 nan 0.000 0.446 110 V N 4.718 124.451 119.914 -0.302 0.000 2.350 110 V HA 0.096 4.218 4.120 0.002 0.000 0.276 110 V C 0.091 176.095 176.094 -0.150 0.000 1.028 110 V CA -0.540 61.659 62.300 -0.168 0.000 0.860 110 V CB 1.041 32.810 31.823 -0.089 0.000 0.990 110 V HN 0.915 nan 8.190 nan 0.000 0.453 111 E N 3.944 124.068 120.200 -0.128 0.000 2.269 111 E HA -0.298 4.053 4.350 0.002 0.000 0.223 111 E C 1.253 177.785 176.600 -0.114 0.000 1.244 111 E CA 0.565 56.906 56.400 -0.098 0.000 0.713 111 E CB -1.254 28.408 29.700 -0.064 0.000 1.178 111 E HN 1.442 nan 8.360 nan 0.000 0.370 112 G N -0.089 108.609 108.800 -0.169 0.000 2.179 112 G HA2 -0.354 3.608 3.960 0.002 0.000 0.260 112 G HA3 -0.354 3.608 3.960 0.002 0.000 0.260 112 G C 0.103 174.882 174.900 -0.201 0.000 0.977 112 G CA 0.836 45.832 45.100 -0.173 0.000 0.641 112 G HN 0.287 nan 8.290 nan 0.000 0.533 113 K N -0.787 119.484 120.400 -0.215 0.000 2.397 113 K HA 0.466 4.787 4.320 0.002 0.000 0.253 113 K C -0.688 175.802 176.600 -0.182 0.000 0.932 113 K CA -0.980 55.219 56.287 -0.146 0.000 0.795 113 K CB 1.492 33.964 32.500 -0.047 0.000 1.159 113 K HN 0.145 nan 8.250 nan 0.000 0.424 114 W N 1.509 122.776 121.300 -0.054 0.000 2.216 114 W HA 0.190 4.851 4.660 0.002 0.000 0.326 114 W C 0.753 177.224 176.519 -0.078 0.000 1.319 114 W CA 0.456 57.758 57.345 -0.071 0.000 1.213 114 W CB 1.155 30.555 29.460 -0.099 0.000 1.171 114 W HN 0.339 nan 8.180 nan 0.000 0.557 115 T N 2.179 116.841 114.554 0.179 0.000 2.933 115 T HA 0.453 4.804 4.350 0.002 0.000 0.305 115 T C -1.137 173.602 174.700 0.065 0.000 1.092 115 T CA -0.727 61.415 62.100 0.071 0.000 1.008 115 T CB 0.788 69.688 68.868 0.053 0.000 1.102 115 T HN 0.087 nan 8.240 nan 0.000 0.469 116 V N 5.564 125.455 119.914 -0.038 0.000 2.508 116 V HA 0.226 4.347 4.120 0.002 0.000 0.281 116 V C 1.551 177.729 176.094 0.140 0.000 1.041 116 V CA 0.193 62.495 62.300 0.003 0.000 1.016 116 V CB 1.040 32.713 31.823 -0.250 0.000 0.984 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.269 121.274 119.914 0.152 0.000 3.635 117 V HA 0.422 4.543 4.120 0.002 0.000 0.266 117 V C 0.601 176.780 176.094 0.142 0.000 1.316 117 V CA 0.658 63.044 62.300 0.144 0.000 1.060 117 V CB 0.758 32.644 31.823 0.104 0.000 0.820 117 V HN 0.727 nan 8.190 nan 0.000 0.447 118 S N 0.537 116.327 115.700 0.150 0.000 2.566 118 S HA 0.548 5.020 4.470 0.002 0.000 0.273 118 S C -1.173 173.467 174.600 0.067 0.000 1.157 118 S CA -0.652 57.615 58.200 0.111 0.000 0.938 118 S CB 1.848 65.106 63.200 0.097 0.000 1.087 118 S HN 0.568 nan 8.310 nan 0.000 0.474 119 K N 5.119 125.510 120.400 -0.014 0.000 2.324 119 K HA 0.687 5.008 4.320 0.002 0.000 0.253 119 K C -0.802 175.729 176.600 -0.114 0.000 0.932 119 K CA -0.849 55.283 56.287 -0.259 0.000 0.799 119 K CB 1.073 33.348 32.500 -0.375 0.000 1.154 119 K HN 0.787 nan 8.250 nan 0.000 0.425 120 I N 0.848 121.351 120.570 -0.111 0.000 2.846 120 I HA 0.681 4.852 4.170 0.002 0.000 0.307 120 I C -1.455 174.690 176.117 0.047 0.000 1.053 120 I CA -1.090 60.213 61.300 0.005 0.000 1.050 120 I CB 1.803 39.827 38.000 0.040 0.000 1.239 120 I HN 0.698 nan 8.210 nan 0.000 0.439 121 Y N 0.713 121.011 120.300 -0.002 0.000 2.597 121 Y HA 0.696 5.247 4.550 0.002 0.000 0.340 121 Y C -1.445 174.546 175.900 0.151 0.000 1.097 121 Y CA -1.237 56.876 58.100 0.021 0.000 1.037 121 Y CB 0.822 39.220 38.460 -0.104 0.000 1.305 121 Y HN 0.842 nan 8.280 nan 0.000 0.463 122 H N 0.265 119.445 119.070 0.183 0.000 2.529 122 H HA 0.645 5.202 4.556 0.001 0.000 0.348 122 H C -1.320 174.186 175.328 0.296 0.000 1.079 122 H CA -0.527 55.587 56.048 0.109 0.000 1.198 122 H CB 1.964 31.708 29.762 -0.030 0.000 1.521 122 H HN 0.852 nan 8.280 nan 0.000 0.514 123 T N 5.671 120.071 114.554 -0.257 0.000 2.728 123 T HA 0.158 4.510 4.350 0.002 0.000 0.296 123 T C -0.227 174.167 174.700 -0.510 0.000 0.940 123 T CA -0.615 61.401 62.100 -0.140 0.000 1.013 123 T CB -0.117 68.799 68.868 0.079 0.000 0.912 123 T HN 0.538 nan 8.240 nan 0.000 0.484 124 H N 4.140 123.114 119.070 -0.161 0.000 2.629 124 H HA 0.197 4.754 4.556 0.002 0.000 0.357 124 H C -1.657 173.655 175.328 -0.026 0.000 1.121 124 H CA -1.424 54.619 56.048 -0.009 0.000 1.406 124 H CB 0.670 30.473 29.762 0.068 0.000 1.456 124 H HN 0.458 nan 8.280 nan 0.000 0.579 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.141 63.100 0.069 0.000 0.800 125 P CB 0.000 31.745 31.700 0.076 0.000 0.726