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 2x9u_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 1.151 119.855 118.700 0.007 0.000 2.166 2 N HA -0.007 4.733 4.740 0.000 0.000 0.186 2 N C -0.089 175.425 175.510 0.007 0.000 1.019 2 N CA 1.011 54.064 53.050 0.006 0.000 0.856 2 N CB 0.059 38.550 38.487 0.005 0.000 0.993 2 N HN 0.368 nan 8.380 nan 0.000 0.426 3 R N 0.287 120.793 120.500 0.009 0.000 2.320 3 R HA 0.304 4.644 4.340 0.000 0.000 0.319 3 R C 0.934 177.242 176.300 0.012 0.000 0.969 3 R CA -0.362 55.744 56.100 0.010 0.000 0.857 3 R CB 0.813 31.119 30.300 0.011 0.000 1.160 3 R HN 0.056 nan 8.270 nan 0.000 0.491 4 G N 1.531 110.338 108.800 0.012 0.000 2.470 4 G HA2 -0.227 3.734 3.960 0.000 0.000 0.220 4 G HA3 -0.227 3.734 3.960 0.000 0.000 0.220 4 G C 1.121 176.031 174.900 0.017 0.000 1.121 4 G CA 0.914 46.022 45.100 0.013 0.000 0.766 4 G HN 0.588 nan 8.290 nan 0.000 0.553 5 A N 0.444 123.274 122.820 0.017 0.000 1.935 5 A HA 0.270 4.590 4.320 0.000 0.000 0.214 5 A C 2.255 179.853 177.584 0.023 0.000 1.178 5 A CA 1.002 53.051 52.037 0.021 0.000 0.640 5 A CB -0.322 18.690 19.000 0.020 0.000 0.825 5 A HN 0.411 nan 8.150 nan 0.000 0.447 6 L N 0.043 121.277 121.223 0.019 0.000 1.990 6 L HA -0.193 4.147 4.340 0.000 0.000 0.213 6 L C 2.191 179.073 176.870 0.020 0.000 1.072 6 L CA 2.112 56.963 54.840 0.017 0.000 0.755 6 L CB -0.358 41.708 42.059 0.013 0.000 0.889 6 L HN 0.420 nan 8.230 nan 0.000 0.432 7 I N -0.249 120.333 120.570 0.020 0.000 2.454 7 I HA -0.266 3.904 4.170 0.000 0.000 0.254 7 I C 2.430 178.567 176.117 0.033 0.000 1.156 7 I CA 1.173 62.486 61.300 0.023 0.000 1.433 7 I CB -0.411 37.602 38.000 0.020 0.000 1.082 7 I HN 0.301 nan 8.210 nan 0.000 0.432 8 K N 0.613 121.035 120.400 0.037 0.000 2.186 8 K HA 0.051 4.371 4.320 0.000 0.000 0.202 8 K C 2.129 178.768 176.600 0.064 0.000 1.052 8 K CA 0.752 57.069 56.287 0.051 0.000 0.965 8 K CB 0.125 32.654 32.500 0.048 0.000 0.746 8 K HN 0.302 nan 8.250 nan 0.000 0.457 9 L N 0.481 121.734 121.223 0.049 0.000 2.005 9 L HA -0.167 4.173 4.340 0.000 0.000 0.207 9 L C 2.368 179.256 176.870 0.029 0.000 1.072 9 L CA 0.859 55.725 54.840 0.043 0.000 0.744 9 L CB -0.541 41.536 42.059 0.031 0.000 0.895 9 L HN -0.063 nan 8.230 nan 0.000 0.433 10 V N 0.165 120.093 119.914 0.024 0.000 2.252 10 V HA -0.345 3.775 4.120 0.000 0.000 0.249 10 V C 2.575 178.686 176.094 0.027 0.000 1.056 10 V CA 2.169 64.478 62.300 0.015 0.000 1.022 10 V CB -0.431 31.400 31.823 0.014 0.000 0.641 10 V HN 0.492 nan 8.190 nan 0.000 0.445 11 E N 1.062 121.292 120.200 0.050 0.000 2.082 11 E HA -0.222 4.128 4.350 0.000 0.000 0.215 11 E C 1.298 177.978 176.600 0.133 0.000 1.048 11 E CA 1.828 58.279 56.400 0.086 0.000 0.869 11 E CB -0.585 29.169 29.700 0.088 0.000 0.773 11 E HN 0.572 nan 8.360 nan 0.000 0.466 12 S N 1.352 117.120 115.700 0.113 0.000 2.670 12 S HA 0.083 4.553 4.470 0.000 0.000 0.328 12 S C 0.262 174.840 174.600 -0.038 0.000 1.179 12 S CA -0.080 58.156 58.200 0.060 0.000 1.194 12 S CB -0.005 63.203 63.200 0.013 0.000 1.359 12 S HN 0.159 nan 8.310 nan 0.000 0.555 13 R N 1.989 122.535 120.500 0.077 0.000 2.652 13 R HA 0.152 4.492 4.340 0.000 0.000 0.372 13 R C -0.806 175.323 176.300 -0.285 0.000 1.104 13 R CA -0.001 56.013 56.100 -0.143 0.000 1.072 13 R CB -0.007 30.172 30.300 -0.203 0.000 1.367 13 R HN 0.569 nan 8.270 nan 0.000 0.577 14 Y N -0.108 120.017 120.300 -0.293 0.000 2.734 14 Y HA 0.161 4.711 4.550 0.000 0.000 0.278 14 Y C 0.881 176.668 175.900 -0.188 0.000 1.108 14 Y CA -1.427 56.560 58.100 -0.188 0.000 1.211 14 Y CB 0.066 38.467 38.460 -0.099 0.000 1.182 14 Y HN -0.224 nan 8.280 nan 0.000 0.547 15 V N -1.035 118.829 119.914 -0.084 0.000 2.775 15 V HA 0.513 4.633 4.120 0.000 0.000 0.299 15 V C 0.360 176.529 176.094 0.125 0.000 1.062 15 V CA -1.063 61.279 62.300 0.069 0.000 1.063 15 V CB 1.153 32.967 31.823 -0.015 0.000 0.994 15 V HN 0.111 nan 8.190 nan 0.000 0.483 16 R N 2.191 122.755 120.500 0.107 0.000 2.573 16 R HA 0.615 4.955 4.340 0.000 0.000 0.272 16 R C 0.391 176.664 176.300 -0.046 0.000 1.009 16 R CA 0.232 56.288 56.100 -0.073 0.000 1.059 16 R CB 1.409 31.518 30.300 -0.319 0.000 1.112 16 R HN 1.019 nan 8.270 nan 0.000 0.517 17 T N -0.500 114.027 114.554 -0.045 0.000 4.381 17 T HA 0.094 4.444 4.350 0.000 0.000 0.309 17 T C -0.580 174.103 174.700 -0.030 0.000 0.912 17 T CA -0.221 61.860 62.100 -0.031 0.000 0.976 17 T CB -0.272 68.586 68.868 -0.017 0.000 1.051 17 T HN 0.716 nan 8.240 nan 0.000 0.447 18 D N 0.220 120.598 120.400 -0.037 0.000 2.410 18 D HA 0.145 4.785 4.640 0.000 0.000 0.275 18 D C 0.440 176.726 176.300 -0.023 0.000 1.152 18 D CA -0.261 53.724 54.000 -0.025 0.000 0.825 18 D CB 0.169 40.958 40.800 -0.018 0.000 1.312 18 D HN 0.402 nan 8.370 nan 0.000 0.532 19 L N 2.209 123.411 121.223 -0.035 0.000 2.349 19 L HA 0.359 4.699 4.340 0.000 0.000 0.275 19 L C -2.026 174.848 176.870 0.006 0.000 1.115 19 L CA -1.552 53.278 54.840 -0.016 0.000 0.820 19 L CB 0.244 42.287 42.059 -0.026 0.000 1.135 19 L HN -0.320 nan 8.230 nan 0.000 0.445 20 P HA -0.050 nan 4.420 nan 0.000 0.264 20 P C -0.490 176.875 177.300 0.107 0.000 1.183 20 P CA -0.032 63.106 63.100 0.063 0.000 0.763 20 P CB 0.408 32.146 31.700 0.062 0.000 0.807 21 E N 3.161 123.376 120.200 0.025 0.000 2.257 21 E HA 0.292 4.643 4.350 0.000 0.000 0.278 21 E C -0.873 175.738 176.600 0.018 0.000 1.049 21 E CA -0.351 56.010 56.400 -0.065 0.000 0.876 21 E CB -0.004 29.658 29.700 -0.064 0.000 1.035 21 E HN 0.341 nan 8.360 nan 0.000 0.419 22 F N 2.399 122.285 119.950 -0.107 0.000 2.664 22 F HA 0.687 5.214 4.527 0.000 0.000 0.317 22 F C -1.096 174.657 175.800 -0.077 0.000 1.108 22 F CA -1.243 56.702 58.000 -0.092 0.000 0.957 22 F CB 1.161 40.090 39.000 -0.118 0.000 1.365 22 F HN 0.412 nan 8.300 nan 0.000 0.475 23 R N -0.432 120.191 120.500 0.204 0.000 2.664 23 R HA 0.394 4.734 4.340 0.000 0.000 0.266 23 R C -3.140 173.255 176.300 0.158 0.000 1.046 23 R CA -1.767 54.396 56.100 0.104 0.000 0.885 23 R CB 0.872 31.171 30.300 -0.002 0.000 1.254 23 R HN 0.369 nan 8.270 nan 0.000 0.465 24 P HA -0.264 nan 4.420 nan 0.000 0.021 24 P C -0.085 177.257 177.300 0.070 0.000 0.652 24 P CA 2.091 65.244 63.100 0.088 0.000 1.027 24 P CB -0.579 31.155 31.700 0.056 0.000 1.888 25 G N -1.091 107.762 108.800 0.088 0.000 2.560 25 G HA2 0.247 4.207 3.960 0.000 0.000 0.212 25 G HA3 0.247 4.207 3.960 0.000 0.000 0.212 25 G C -0.445 174.469 174.900 0.024 0.000 2.038 25 G CA 0.265 45.397 45.100 0.053 0.000 0.728 25 G HN 0.247 nan 8.290 nan 0.000 0.784 26 D N -0.359 120.046 120.400 0.009 0.000 3.117 26 D HA 0.233 4.873 4.640 0.000 0.000 0.241 26 D C 0.023 176.276 176.300 -0.080 0.000 1.385 26 D CA -0.273 53.706 54.000 -0.035 0.000 0.855 26 D CB 0.272 41.050 40.800 -0.035 0.000 1.498 26 D HN 0.281 nan 8.370 nan 0.000 0.584 27 T N -0.450 114.017 114.554 -0.145 0.000 2.833 27 T HA 0.687 5.037 4.350 0.000 0.000 0.312 27 T C -0.306 174.291 174.700 -0.172 0.000 1.085 27 T CA -0.185 61.778 62.100 -0.228 0.000 0.955 27 T CB 0.787 69.339 68.868 -0.527 0.000 1.353 27 T HN 0.072 nan 8.240 nan 0.000 0.544 28 V N 2.145 121.953 119.914 -0.176 0.000 3.572 28 V HA 0.419 4.539 4.120 0.000 0.000 0.245 28 V C -0.881 175.144 176.094 -0.116 0.000 0.932 28 V CA -0.675 61.545 62.300 -0.133 0.000 1.085 28 V CB 1.178 32.924 31.823 -0.129 0.000 0.913 28 V HN 0.866 nan 8.190 nan 0.000 0.505 29 R N 1.846 122.281 120.500 -0.110 0.000 2.643 29 R HA 0.788 5.128 4.340 0.000 0.000 0.269 29 R C 0.047 176.270 176.300 -0.127 0.000 1.037 29 R CA 0.217 56.251 56.100 -0.110 0.000 0.894 29 R CB 2.101 32.327 30.300 -0.125 0.000 1.238 29 R HN 1.164 nan 8.270 nan 0.000 0.459 30 V N 0.603 120.468 119.914 -0.081 0.000 3.011 30 V HA -0.173 3.947 4.120 0.000 0.000 0.198 30 V C 0.223 176.223 176.094 -0.158 0.000 1.992 30 V CA 1.354 63.603 62.300 -0.085 0.000 1.556 30 V CB -0.923 30.864 31.823 -0.060 0.000 1.212 30 V HN 1.248 nan 8.190 nan 0.000 0.479 31 S N -1.451 114.109 115.700 -0.233 0.000 4.209 31 S HA 0.694 5.164 4.470 0.000 0.000 0.225 31 S C 0.209 174.481 174.600 -0.546 0.000 1.128 31 S CA 0.522 58.304 58.200 -0.698 0.000 1.240 31 S CB 0.731 63.420 63.200 -0.850 0.000 1.892 31 S HN 2.071 nan 8.310 nan 0.000 0.639 32 Y N -1.383 118.964 120.300 0.079 0.000 3.222 32 Y HA 0.515 5.065 4.550 0.000 0.000 0.175 32 Y C -0.853 175.076 175.900 0.049 0.000 1.017 32 Y CA -0.388 57.749 58.100 0.061 0.000 1.751 32 Y CB -0.760 37.739 38.460 0.066 0.000 1.390 32 Y HN 0.458 nan 8.280 nan 0.000 0.326 33 K N 1.962 122.535 120.400 0.289 0.000 6.121 33 K HA -0.066 4.254 4.320 0.000 0.000 0.674 33 K C -0.875 175.814 176.600 0.148 0.000 2.018 33 K CA 0.724 57.122 56.287 0.184 0.000 1.539 33 K CB -0.848 31.678 32.500 0.042 0.000 1.825 33 K HN 0.299 nan 8.250 nan 0.000 0.297 34 V N 3.941 123.936 119.914 0.134 0.000 2.532 34 V HA 0.690 4.810 4.120 0.000 0.000 0.295 34 V C 0.503 176.632 176.094 0.059 0.000 1.041 34 V CA -0.126 62.224 62.300 0.084 0.000 0.926 34 V CB 1.690 33.553 31.823 0.067 0.000 0.992 34 V HN 0.844 nan 8.190 nan 0.000 0.457 35 K N 2.475 122.901 120.400 0.044 0.000 2.931 35 K HA 0.295 4.615 4.320 0.000 0.000 0.292 35 K C 0.126 176.743 176.600 0.027 0.000 1.077 35 K CA -0.154 56.153 56.287 0.033 0.000 0.829 35 K CB 0.897 33.417 32.500 0.032 0.000 1.488 35 K HN 0.486 nan 8.250 nan 0.000 0.358 36 E N -0.347 119.866 120.200 0.021 0.000 3.991 36 E HA -0.277 4.073 4.350 0.000 0.000 0.331 36 E C 0.394 177.005 176.600 0.018 0.000 0.628 36 E CA 2.360 58.771 56.400 0.018 0.000 1.192 36 E CB -1.517 28.195 29.700 0.020 0.000 1.683 36 E HN 1.868 nan 8.360 nan 0.000 0.416 37 G N 0.999 109.811 108.800 0.020 0.000 2.842 37 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 37 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 37 G C -0.107 174.805 174.900 0.021 0.000 1.135 37 G CA 1.140 46.251 45.100 0.018 0.000 1.048 37 G HN 0.899 nan 8.290 nan 0.000 0.530 38 N N -1.189 117.527 118.700 0.026 0.000 2.560 38 N HA 0.404 5.144 4.740 0.000 0.000 0.209 38 N C 0.641 176.173 175.510 0.036 0.000 1.759 38 N CA -0.213 52.854 53.050 0.028 0.000 1.404 38 N CB 0.433 38.937 38.487 0.028 0.000 1.675 38 N HN 0.861 nan 8.380 nan 0.000 0.836 39 R N 0.130 120.657 120.500 0.045 0.000 2.618 39 R HA 0.124 4.464 4.340 0.000 0.000 0.057 39 R C -1.109 175.234 176.300 0.071 0.000 0.513 39 R CA 0.066 56.203 56.100 0.061 0.000 0.756 39 R CB -1.208 29.125 30.300 0.055 0.000 0.845 39 R HN 0.563 nan 8.270 nan 0.000 0.605 40 T N -2.794 111.795 114.554 0.059 0.000 2.769 40 T HA 0.555 4.905 4.350 0.000 0.000 0.258 40 T C 0.735 175.465 174.700 0.050 0.000 1.008 40 T CA -0.101 62.031 62.100 0.055 0.000 1.021 40 T CB 1.270 70.162 68.868 0.040 0.000 1.788 40 T HN 0.106 nan 8.240 nan 0.000 0.577 41 R N -0.090 120.432 120.500 0.036 0.000 3.177 41 R HA -0.184 4.156 4.340 0.000 0.000 0.315 41 R C 0.620 176.931 176.300 0.018 0.000 0.603 41 R CA 1.188 57.303 56.100 0.026 0.000 1.571 41 R CB -2.472 27.845 30.300 0.027 0.000 1.574 41 R HN 1.564 nan 8.270 nan 0.000 0.440 42 I N 1.470 122.053 120.570 0.022 0.000 3.539 42 I HA -0.305 3.865 4.170 0.000 0.000 0.126 42 I C 0.070 176.170 176.117 -0.028 0.000 0.980 42 I CA 1.549 62.846 61.300 -0.006 0.000 2.747 42 I CB -0.297 37.711 38.000 0.012 0.000 1.156 42 I HN 0.448 nan 8.210 nan 0.000 0.344 43 Q N 5.269 125.032 119.800 -0.061 0.000 2.260 43 Q HA 0.368 4.708 4.340 0.000 0.000 0.242 43 Q C -0.648 175.335 176.000 -0.029 0.000 0.932 43 Q CA -0.726 55.056 55.803 -0.035 0.000 0.891 43 Q CB 1.216 29.936 28.738 -0.028 0.000 1.222 43 Q HN 0.713 nan 8.270 nan 0.000 0.453 44 D N 1.853 122.262 120.400 0.015 0.000 2.181 44 D HA 0.333 4.973 4.640 0.000 0.000 0.248 44 D C -1.510 174.870 176.300 0.134 0.000 1.020 44 D CA -0.104 53.916 54.000 0.034 0.000 0.891 44 D CB 1.018 41.815 40.800 -0.004 0.000 1.187 44 D HN 0.388 nan 8.370 nan 0.000 0.443 45 F N 1.542 121.467 119.950 -0.042 0.000 2.610 45 F HA 0.198 4.725 4.527 0.000 0.000 0.355 45 F C -0.288 175.495 175.800 -0.028 0.000 1.140 45 F CA -0.765 57.233 58.000 -0.002 0.000 1.037 45 F CB 1.225 40.288 39.000 0.105 0.000 1.287 45 F HN 0.124 nan 8.300 nan 0.000 0.457 46 E N 3.927 123.861 120.200 -0.444 0.000 2.130 46 E HA 0.644 4.994 4.350 0.000 0.000 0.284 46 E C -0.149 176.155 176.600 -0.493 0.000 1.018 46 E CA -0.218 55.966 56.400 -0.359 0.000 0.817 46 E CB 0.847 30.400 29.700 -0.245 0.000 1.078 46 E HN 0.882 nan 8.360 nan 0.000 0.396 47 G N 2.927 111.532 108.800 -0.325 0.000 2.506 47 G HA2 0.335 4.295 3.960 0.000 0.000 0.292 47 G HA3 0.335 4.295 3.960 0.000 0.000 0.292 47 G C -1.454 173.383 174.900 -0.106 0.000 1.425 47 G CA -0.946 44.005 45.100 -0.250 0.000 0.788 47 G HN 0.385 nan 8.290 nan 0.000 0.490 48 I N 0.356 120.884 120.570 -0.070 0.000 2.519 48 I HA 0.372 4.542 4.170 0.000 0.000 0.287 48 I C 0.748 176.880 176.117 0.025 0.000 1.047 48 I CA -0.636 60.644 61.300 -0.033 0.000 1.381 48 I CB 1.714 39.684 38.000 -0.051 0.000 1.417 48 I HN 0.253 nan 8.210 nan 0.000 0.540 49 V N 7.474 127.422 119.914 0.058 0.000 2.389 49 V HA 0.173 4.293 4.120 0.000 0.000 0.264 49 V C 0.888 177.028 176.094 0.077 0.000 1.049 49 V CA 0.081 62.469 62.300 0.147 0.000 0.932 49 V CB 0.398 32.383 31.823 0.269 0.000 1.011 49 V HN 0.661 nan 8.190 nan 0.000 0.475 50 I N 6.225 126.813 120.570 0.031 0.000 2.500 50 I HA 0.203 4.373 4.170 0.000 0.000 0.252 50 I C 1.192 177.221 176.117 -0.147 0.000 1.142 50 I CA 1.018 62.257 61.300 -0.102 0.000 1.451 50 I CB -0.355 37.571 38.000 -0.123 0.000 1.093 50 I HN 0.787 nan 8.210 nan 0.000 0.430 51 R N 0.010 120.504 120.500 -0.010 0.000 2.728 51 R HA 0.398 4.739 4.340 0.000 0.000 0.274 51 R C -2.188 174.211 176.300 0.165 0.000 1.032 51 R CA -0.567 55.535 56.100 0.004 0.000 0.866 51 R CB 0.749 30.964 30.300 -0.142 0.000 1.263 51 R HN -0.030 nan 8.270 nan 0.000 0.475 52 I N 2.875 123.525 120.570 0.134 0.000 2.531 52 I HA 0.397 4.567 4.170 0.000 0.000 0.283 52 I C -0.203 175.979 176.117 0.107 0.000 1.083 52 I CA -0.655 60.747 61.300 0.171 0.000 1.071 52 I CB 1.985 40.044 38.000 0.100 0.000 1.210 52 I HN 0.418 nan 8.210 nan 0.000 0.450 53 R N 5.161 125.734 120.500 0.121 0.000 2.390 53 R HA 0.553 4.893 4.340 0.000 0.000 0.291 53 R C -0.404 175.940 176.300 0.073 0.000 1.070 53 R CA -0.490 55.661 56.100 0.086 0.000 1.014 53 R CB 1.094 31.442 30.300 0.081 0.000 1.007 53 R HN 0.467 nan 8.270 nan 0.000 0.466 54 R N 1.705 122.235 120.500 0.050 0.000 2.514 54 R HA 0.271 4.612 4.340 0.000 0.000 0.301 54 R C -0.058 176.263 176.300 0.034 0.000 0.962 54 R CA -0.631 55.494 56.100 0.041 0.000 0.882 54 R CB 1.289 31.605 30.300 0.027 0.000 1.143 54 R HN 0.494 nan 8.270 nan 0.000 0.452 55 N N 1.649 120.371 118.700 0.036 0.000 2.581 55 N HA 0.061 4.801 4.740 0.000 0.000 0.274 55 N C 0.439 175.982 175.510 0.055 0.000 1.629 55 N CA 0.773 53.840 53.050 0.028 0.000 0.884 55 N CB 1.038 39.524 38.487 -0.002 0.000 1.423 55 N HN 0.920 nan 8.380 nan 0.000 0.507 56 G N 1.686 110.529 108.800 0.073 0.000 4.011 56 G HA2 -0.370 3.590 3.960 0.000 0.000 0.348 56 G HA3 -0.370 3.590 3.960 0.000 0.000 0.348 56 G C 0.385 175.392 174.900 0.179 0.000 1.310 56 G CA 0.962 46.127 45.100 0.107 0.000 1.056 56 G HN 0.442 nan 8.290 nan 0.000 0.728 57 F N 3.148 123.075 119.950 -0.038 0.000 2.272 57 F HA 0.363 4.890 4.527 0.000 0.000 0.316 57 F C 1.733 177.451 175.800 -0.137 0.000 1.068 57 F CA 0.077 57.989 58.000 -0.147 0.000 1.114 57 F CB 0.286 39.206 39.000 -0.134 0.000 1.611 57 F HN 0.770 nan 8.300 nan 0.000 0.519 58 N N 1.268 119.447 118.700 -0.868 0.000 2.691 58 N HA -0.274 4.466 4.740 0.000 0.000 0.259 58 N C -0.549 174.847 175.510 -0.190 0.000 0.961 58 N CA 0.283 52.949 53.050 -0.640 0.000 0.828 58 N CB -1.767 36.282 38.487 -0.731 0.000 0.936 58 N HN 0.587 nan 8.380 nan 0.000 0.553 59 T N -1.630 112.911 114.554 -0.021 0.000 2.928 59 T HA 0.512 4.862 4.350 0.000 0.000 0.284 59 T C 0.420 175.215 174.700 0.159 0.000 1.008 59 T CA 0.097 62.239 62.100 0.070 0.000 1.057 59 T CB 2.059 70.989 68.868 0.103 0.000 1.018 59 T HN 0.347 nan 8.240 nan 0.000 0.493 60 T N 0.302 114.965 114.554 0.182 0.000 2.888 60 T HA 0.824 5.174 4.350 0.000 0.000 0.288 60 T C -0.742 174.211 174.700 0.422 0.000 1.063 60 T CA -1.032 61.239 62.100 0.285 0.000 1.010 60 T CB 1.440 70.391 68.868 0.138 0.000 1.214 60 T HN 1.053 nan 8.240 nan 0.000 0.533 61 F N -1.297 118.781 119.950 0.214 0.000 2.641 61 F HA 0.747 5.274 4.527 0.000 0.000 0.308 61 F C -0.820 175.140 175.800 0.267 0.000 1.105 61 F CA -0.977 57.172 58.000 0.249 0.000 0.964 61 F CB 1.634 40.865 39.000 0.385 0.000 1.294 61 F HN 0.905 nan 8.300 nan 0.000 0.442 62 T N 0.625 115.271 114.554 0.154 0.000 2.876 62 T HA 0.799 5.149 4.350 0.000 0.000 0.289 62 T C -1.380 173.409 174.700 0.149 0.000 1.014 62 T CA -0.717 61.400 62.100 0.027 0.000 0.986 62 T CB 1.621 70.497 68.868 0.014 0.000 1.021 62 T HN 0.813 nan 8.240 nan 0.000 0.458 63 V N 2.676 122.713 119.914 0.205 0.000 2.555 63 V HA 0.695 4.815 4.120 0.000 0.000 0.302 63 V C 0.154 176.452 176.094 0.340 0.000 1.038 63 V CA -1.123 61.372 62.300 0.323 0.000 0.887 63 V CB 1.560 33.709 31.823 0.544 0.000 0.991 63 V HN 1.053 nan 8.190 nan 0.000 0.434 64 R N 2.840 123.436 120.500 0.161 0.000 2.589 64 R HA 0.783 5.123 4.340 0.000 0.000 0.293 64 R C -0.779 175.511 176.300 -0.017 0.000 0.963 64 R CA -0.579 55.582 56.100 0.101 0.000 0.905 64 R CB 1.559 31.878 30.300 0.031 0.000 1.144 64 R HN 0.807 nan 8.270 nan 0.000 0.459 65 K N 1.635 122.020 120.400 -0.026 0.000 2.555 65 K HA 0.424 4.744 4.320 0.000 0.000 0.279 65 K C -2.035 174.530 176.600 -0.059 0.000 0.986 65 K CA -0.668 55.533 56.287 -0.143 0.000 0.880 65 K CB 2.069 34.332 32.500 -0.394 0.000 1.474 65 K HN 0.280 nan 8.250 nan 0.000 0.433 66 V N 2.432 122.294 119.914 -0.086 0.000 2.349 66 V HA 0.381 4.501 4.120 0.000 0.000 0.284 66 V C -0.802 175.244 176.094 -0.081 0.000 1.014 66 V CA -0.752 61.519 62.300 -0.048 0.000 0.826 66 V CB 1.493 33.291 31.823 -0.043 0.000 1.009 66 V HN 0.765 nan 8.190 nan 0.000 0.431 67 S N 5.300 120.986 115.700 -0.022 0.000 2.681 67 S HA 0.453 4.923 4.470 0.000 0.000 0.313 67 S C 0.254 174.918 174.600 0.106 0.000 1.137 67 S CA -0.203 57.975 58.200 -0.037 0.000 1.045 67 S CB -0.454 62.826 63.200 0.132 0.000 1.208 67 S HN 0.769 nan 8.310 nan 0.000 0.523 68 Y N 1.014 121.310 120.300 -0.007 0.000 2.783 68 Y HA -0.386 4.165 4.550 0.000 0.000 0.474 68 Y C 1.744 177.642 175.900 -0.003 0.000 1.145 68 Y CA 1.656 59.753 58.100 -0.005 0.000 2.768 68 Y CB -1.582 36.878 38.460 -0.001 0.000 1.125 68 Y HN 0.609 nan 8.280 nan 0.000 0.605 69 G N -0.643 108.276 108.800 0.198 0.000 4.165 69 G HA2 0.516 4.476 3.960 0.000 0.000 0.287 69 G HA3 0.516 4.476 3.960 0.000 0.000 0.287 69 G C -1.156 173.789 174.900 0.075 0.000 1.019 69 G CA 0.580 45.740 45.100 0.100 0.000 0.806 69 G HN 0.317 nan 8.290 nan 0.000 0.447 70 V N 0.433 120.399 119.914 0.087 0.000 2.735 70 V HA 0.789 4.909 4.120 0.000 0.000 0.310 70 V C 0.667 176.794 176.094 0.056 0.000 1.061 70 V CA -0.736 61.604 62.300 0.066 0.000 0.913 70 V CB 1.696 33.564 31.823 0.074 0.000 1.005 70 V HN 0.207 nan 8.190 nan 0.000 0.428 71 G N 2.077 110.904 108.800 0.045 0.000 2.444 71 G HA2 0.580 4.540 3.960 0.000 0.000 0.268 71 G HA3 0.580 4.540 3.960 0.000 0.000 0.268 71 G C -0.856 174.083 174.900 0.065 0.000 1.203 71 G CA -0.297 44.829 45.100 0.043 0.000 0.835 71 G HN 0.742 nan 8.290 nan 0.000 0.543 72 V N 1.308 121.279 119.914 0.095 0.000 2.668 72 V HA 0.441 4.561 4.120 0.000 0.000 0.304 72 V C -0.597 175.620 176.094 0.205 0.000 1.071 72 V CA -0.957 61.431 62.300 0.146 0.000 0.894 72 V CB 1.760 33.721 31.823 0.230 0.000 1.008 72 V HN 0.830 nan 8.190 nan 0.000 0.425 73 E N 3.773 124.038 120.200 0.109 0.000 2.187 73 E HA 0.639 4.989 4.350 0.000 0.000 0.268 73 E C -0.999 175.551 176.600 -0.083 0.000 0.896 73 E CA -0.984 55.465 56.400 0.082 0.000 0.766 73 E CB 2.555 32.282 29.700 0.046 0.000 1.142 73 E HN 0.384 nan 8.360 nan 0.000 0.408 74 R N 2.342 122.724 120.500 -0.197 0.000 2.637 74 R HA 0.563 4.903 4.340 0.000 0.000 0.291 74 R C -0.628 175.319 176.300 -0.589 0.000 0.963 74 R CA -0.739 54.993 56.100 -0.613 0.000 0.901 74 R CB 1.438 30.989 30.300 -1.248 0.000 1.160 74 R HN 0.578 nan 8.270 nan 0.000 0.457 75 I N 3.824 123.982 120.570 -0.688 0.000 2.389 75 I HA 0.374 4.544 4.170 0.000 0.000 0.288 75 I C -0.723 175.001 176.117 -0.655 0.000 0.999 75 I CA -0.581 60.420 61.300 -0.500 0.000 1.129 75 I CB 1.083 38.933 38.000 -0.251 0.000 1.288 75 I HN 0.298 nan 8.210 nan 0.000 0.444 76 F N 6.528 126.222 119.950 -0.426 0.000 2.522 76 F HA 0.441 4.968 4.527 0.000 0.000 0.324 76 F C -1.811 173.982 175.800 -0.011 0.000 1.077 76 F CA -2.026 55.810 58.000 -0.274 0.000 0.944 76 F CB 1.192 39.925 39.000 -0.445 0.000 1.175 76 F HN 0.243 nan 8.300 nan 0.000 0.468 77 P HA 0.055 nan 4.420 nan 0.000 0.229 77 P C 0.859 178.470 177.300 0.518 0.000 1.160 77 P CA 0.883 64.161 63.100 0.296 0.000 0.777 77 P CB 0.511 32.311 31.700 0.168 0.000 0.814 78 L N -3.948 117.683 121.223 0.680 0.000 4.892 78 L HA -0.221 4.119 4.340 0.000 0.000 0.403 78 L C -0.914 176.191 176.870 0.393 0.000 0.913 78 L CA 0.770 55.974 54.840 0.608 0.000 1.653 78 L CB -1.323 41.074 42.059 0.563 0.000 1.780 78 L HN 0.285 nan 8.230 nan 0.000 0.597 79 H N -2.436 116.815 119.070 0.302 0.000 2.996 79 H HA 0.605 5.161 4.556 0.000 0.000 0.368 79 H C 0.473 175.931 175.328 0.216 0.000 1.185 79 H CA 0.281 56.490 56.048 0.268 0.000 1.160 79 H CB 1.812 31.798 29.762 0.373 0.000 1.820 79 H HN 0.021 nan 8.280 nan 0.000 0.547 80 S N 0.729 116.603 115.700 0.290 0.000 1.402 80 S HA -0.185 4.285 4.470 0.000 0.000 0.247 80 S C -1.125 173.558 174.600 0.139 0.000 0.661 80 S CA 1.463 59.782 58.200 0.198 0.000 1.198 80 S CB -1.943 61.367 63.200 0.183 0.000 1.282 80 S HN 0.665 nan 8.310 nan 0.000 0.501 81 P HA 0.318 nan 4.420 nan 0.000 0.220 81 P C -0.001 177.557 177.300 0.430 0.000 1.154 81 P CA 0.487 63.648 63.100 0.100 0.000 0.837 81 P CB -0.244 31.146 31.700 -0.516 0.000 0.815 82 L N -0.005 121.517 121.223 0.500 0.000 2.490 82 L HA 0.093 4.434 4.340 0.000 0.000 0.274 82 L C 1.482 178.457 176.870 0.176 0.000 1.201 82 L CA 0.045 55.089 54.840 0.340 0.000 0.869 82 L CB -1.262 40.935 42.059 0.231 0.000 1.123 82 L HN 0.006 nan 8.230 nan 0.000 0.484 83 I N 0.333 120.968 120.570 0.109 0.000 2.260 83 I HA 0.068 4.238 4.170 0.000 0.000 0.237 83 I C 1.050 177.188 176.117 0.035 0.000 1.075 83 I CA 0.395 61.737 61.300 0.069 0.000 1.376 83 I CB -0.154 37.877 38.000 0.052 0.000 1.107 83 I HN 0.854 nan 8.210 nan 0.000 0.420 84 Q N 0.963 120.769 119.800 0.010 0.000 2.814 84 Q HA 0.562 4.902 4.340 0.000 0.000 0.283 84 Q C -0.938 175.041 176.000 -0.034 0.000 1.071 84 Q CA -1.062 54.735 55.803 -0.009 0.000 0.849 84 Q CB 1.848 30.578 28.738 -0.014 0.000 1.437 84 Q HN 0.208 nan 8.270 nan 0.000 0.492 85 K N 0.571 120.944 120.400 -0.045 0.000 3.307 85 K HA 0.324 4.644 4.320 0.000 0.000 0.188 85 K C -0.655 175.891 176.600 -0.089 0.000 1.063 85 K CA -0.170 56.066 56.287 -0.085 0.000 0.949 85 K CB 0.849 33.294 32.500 -0.092 0.000 0.707 85 K HN 0.632 nan 8.250 nan 0.000 0.441 86 I N 2.771 123.301 120.570 -0.066 0.000 2.880 86 I HA -0.131 4.039 4.170 0.000 0.000 0.296 86 I C -0.487 175.579 176.117 -0.085 0.000 1.220 86 I CA 0.698 61.962 61.300 -0.059 0.000 1.435 86 I CB 0.453 38.425 38.000 -0.045 0.000 1.339 86 I HN 0.340 nan 8.210 nan 0.000 0.583 87 D N 7.091 127.447 120.400 -0.074 0.000 2.391 87 D HA 0.246 4.886 4.640 0.000 0.000 0.245 87 D C 0.797 177.059 176.300 -0.064 0.000 1.069 87 D CA -0.664 53.282 54.000 -0.091 0.000 0.831 87 D CB 1.346 42.088 40.800 -0.096 0.000 1.204 87 D HN 0.231 nan 8.370 nan 0.000 0.503 88 I N 1.603 122.130 120.570 -0.072 0.000 2.039 88 I HA -0.133 4.037 4.170 0.000 0.000 0.233 88 I C 0.816 176.908 176.117 -0.042 0.000 1.040 88 I CA 1.009 62.274 61.300 -0.057 0.000 1.308 88 I CB -0.949 37.011 38.000 -0.067 0.000 1.035 88 I HN 0.397 nan 8.210 nan 0.000 0.392 89 V N 1.457 121.348 119.914 -0.039 0.000 2.447 89 V HA 0.296 4.416 4.120 0.000 0.000 0.292 89 V C 0.608 176.695 176.094 -0.012 0.000 1.021 89 V CA -0.702 61.584 62.300 -0.024 0.000 0.850 89 V CB 1.380 33.189 31.823 -0.022 0.000 1.005 89 V HN 0.301 nan 8.190 nan 0.000 0.426 90 Q N 2.279 122.078 119.800 -0.002 0.000 2.576 90 Q HA -0.057 4.283 4.340 0.000 0.000 0.219 90 Q C 1.455 177.465 176.000 0.016 0.000 0.976 90 Q CA 0.377 56.189 55.803 0.014 0.000 0.977 90 Q CB 0.048 28.797 28.738 0.018 0.000 0.988 90 Q HN 0.710 nan 8.270 nan 0.000 0.555 91 R N 0.071 120.576 120.500 0.008 0.000 2.343 91 R HA -0.133 4.208 4.340 0.000 0.000 0.182 91 R C 1.615 177.928 176.300 0.021 0.000 0.893 91 R CA 0.993 57.099 56.100 0.011 0.000 1.022 91 R CB -0.912 29.391 30.300 0.004 0.000 0.658 91 R HN 0.369 nan 8.270 nan 0.000 0.521 92 G N 1.281 110.093 108.800 0.019 0.000 2.352 92 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 92 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 92 G C 0.068 174.993 174.900 0.041 0.000 0.991 92 G CA 0.526 45.643 45.100 0.028 0.000 0.796 92 G HN 0.159 nan 8.290 nan 0.000 0.511 93 R N 0.362 120.884 120.500 0.038 0.000 2.543 93 R HA 0.434 4.774 4.340 0.000 0.000 0.348 93 R C 0.569 176.904 176.300 0.059 0.000 0.981 93 R CA 0.914 57.039 56.100 0.041 0.000 1.019 93 R CB -0.659 29.660 30.300 0.033 0.000 0.944 93 R HN 0.636 nan 8.270 nan 0.000 0.425 94 A N 4.297 127.158 122.820 0.068 0.000 2.350 94 A HA 0.568 4.888 4.320 0.000 0.000 0.318 94 A C 0.446 178.077 177.584 0.078 0.000 1.132 94 A CA -0.683 51.414 52.037 0.100 0.000 0.811 94 A CB 1.169 20.245 19.000 0.125 0.000 1.313 94 A HN 0.630 nan 8.150 nan 0.000 0.454 95 R N 0.002 120.551 120.500 0.082 0.000 2.393 95 R HA 0.129 4.470 4.340 0.000 0.000 0.244 95 R C -0.289 176.042 176.300 0.051 0.000 0.920 95 R CA 0.292 56.421 56.100 0.048 0.000 1.076 95 R CB -0.085 30.227 30.300 0.019 0.000 1.119 95 R HN 0.775 nan 8.270 nan 0.000 0.524 96 R N -2.410 118.142 120.500 0.086 0.000 2.707 96 R HA 0.616 4.956 4.340 0.000 0.000 0.272 96 R C 0.207 176.562 176.300 0.091 0.000 1.011 96 R CA -0.313 55.840 56.100 0.089 0.000 0.893 96 R CB 0.913 31.276 30.300 0.104 0.000 1.233 96 R HN -0.193 nan 8.270 nan 0.000 0.464 97 A N 1.765 124.628 122.820 0.072 0.000 1.835 97 A HA -0.057 4.263 4.320 0.000 0.000 0.215 97 A C 0.293 177.896 177.584 0.032 0.000 1.199 97 A CA 1.323 53.392 52.037 0.053 0.000 0.615 97 A CB -0.302 18.730 19.000 0.053 0.000 0.838 97 A HN 0.503 nan 8.150 nan 0.000 0.444 98 K N 0.021 120.446 120.400 0.043 0.000 2.211 98 K HA 0.515 4.836 4.320 0.000 0.000 0.275 98 K C -1.192 175.385 176.600 -0.039 0.000 1.024 98 K CA -0.204 56.034 56.287 -0.081 0.000 0.887 98 K CB 1.290 33.831 32.500 0.068 0.000 1.084 98 K HN 0.292 nan 8.250 nan 0.000 0.463 99 L N 1.437 122.535 121.223 -0.208 0.000 2.637 99 L HA 0.394 4.734 4.340 0.000 0.000 0.241 99 L C -0.445 176.269 176.870 -0.260 0.000 1.398 99 L CA -0.389 54.420 54.840 -0.052 0.000 0.895 99 L CB -0.345 41.681 42.059 -0.055 0.000 1.183 99 L HN 0.484 nan 8.230 nan 0.000 0.497 100 Y N -0.180 120.137 120.300 0.028 0.000 2.516 100 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 100 Y C 2.103 177.987 175.900 -0.026 0.000 1.131 100 Y CA 0.545 58.636 58.100 -0.015 0.000 1.281 100 Y CB -0.776 37.708 38.460 0.041 0.000 1.013 100 Y HN 0.563 nan 8.280 nan 0.000 0.554 101 F N 0.890 120.951 119.950 0.185 0.000 2.287 101 F HA -0.241 4.286 4.527 0.000 0.000 0.301 101 F C 1.846 177.694 175.800 0.079 0.000 1.069 101 F CA 0.936 59.004 58.000 0.113 0.000 1.372 101 F CB -1.359 37.690 39.000 0.083 0.000 1.056 101 F HN 0.162 nan 8.300 nan 0.000 0.523 102 I N -0.297 119.956 120.570 -0.529 0.000 2.493 102 I HA -0.130 4.040 4.170 0.000 0.000 0.254 102 I C 2.291 178.361 176.117 -0.078 0.000 1.160 102 I CA 0.971 62.079 61.300 -0.320 0.000 1.445 102 I CB -0.744 37.010 38.000 -0.411 0.000 1.086 102 I HN 0.054 nan 8.210 nan 0.000 0.433 103 R N 1.621 122.102 120.500 -0.031 0.000 2.226 103 R HA -0.108 4.232 4.340 0.000 0.000 0.246 103 R C 0.869 177.192 176.300 0.037 0.000 1.161 103 R CA 1.448 57.561 56.100 0.021 0.000 0.997 103 R CB -0.620 29.715 30.300 0.060 0.000 0.870 103 R HN 0.609 nan 8.270 nan 0.000 0.465 104 N N -0.304 118.432 118.700 0.059 0.000 2.187 104 N HA 0.122 4.862 4.740 0.000 0.000 0.212 104 N C 0.102 175.651 175.510 0.064 0.000 1.152 104 N CA 0.267 53.355 53.050 0.063 0.000 0.872 104 N CB 1.122 39.655 38.487 0.077 0.000 1.025 104 N HN 0.144 nan 8.380 nan 0.000 0.514 105 L N 0.908 122.168 121.223 0.062 0.000 3.088 105 L HA 0.128 4.468 4.340 0.000 0.000 0.337 105 L C -0.149 176.744 176.870 0.038 0.000 1.293 105 L CA -0.164 54.713 54.840 0.062 0.000 0.784 105 L CB 0.645 42.765 42.059 0.101 0.000 1.215 105 L HN -0.056 nan 8.230 nan 0.000 0.581 106 S N 0.253 115.964 115.700 0.018 0.000 2.465 106 S HA 0.357 4.827 4.470 0.000 0.000 0.307 106 S C -0.056 174.546 174.600 0.004 0.000 1.187 106 S CA -0.159 58.040 58.200 -0.000 0.000 1.141 106 S CB 0.199 63.394 63.200 -0.007 0.000 1.108 106 S HN 0.576 nan 8.310 nan 0.000 0.525 107 D N 3.724 124.127 120.400 0.004 0.000 5.031 107 D HA -0.037 4.603 4.640 0.000 0.000 0.352 107 D C 1.030 177.334 176.300 0.007 0.000 1.806 107 D CA -0.576 53.427 54.000 0.005 0.000 1.004 107 D CB -0.462 40.345 40.800 0.012 0.000 1.536 107 D HN 0.511 nan 8.370 nan 0.000 0.691 108 R N 0.966 121.473 120.500 0.012 0.000 2.153 108 R HA 0.135 4.475 4.340 0.000 0.000 0.218 108 R C 1.571 177.886 176.300 0.024 0.000 1.072 108 R CA 1.314 57.422 56.100 0.013 0.000 0.990 108 R CB -0.323 29.984 30.300 0.012 0.000 0.889 108 R HN 0.308 nan 8.270 nan 0.000 0.452 109 E N 1.193 121.414 120.200 0.034 0.000 2.077 109 E HA -0.129 4.221 4.350 0.000 0.000 0.193 109 E C 1.938 178.581 176.600 0.071 0.000 0.989 109 E CA 1.062 57.495 56.400 0.055 0.000 0.800 109 E CB -0.043 29.697 29.700 0.066 0.000 0.746 109 E HN 0.264 nan 8.360 nan 0.000 0.452 110 I N 1.113 121.714 120.570 0.052 0.000 2.127 110 I HA -0.274 3.896 4.170 0.000 0.000 0.241 110 I C 2.370 178.508 176.117 0.036 0.000 1.075 110 I CA 1.506 62.829 61.300 0.037 0.000 1.334 110 I CB -0.933 37.061 38.000 -0.009 0.000 1.040 110 I HN 0.095 nan 8.210 nan 0.000 0.405 111 R N -0.051 120.462 120.500 0.021 0.000 2.105 111 R HA -0.165 4.175 4.340 0.000 0.000 0.239 111 R C 2.455 178.772 176.300 0.029 0.000 1.135 111 R CA 1.195 57.304 56.100 0.016 0.000 0.967 111 R CB -0.248 30.056 30.300 0.007 0.000 0.861 111 R HN 0.294 nan 8.270 nan 0.000 0.442 112 R N 0.403 120.927 120.500 0.039 0.000 2.090 112 R HA -0.079 4.261 4.340 0.000 0.000 0.228 112 R C 1.571 177.905 176.300 0.057 0.000 1.110 112 R CA 1.112 57.237 56.100 0.041 0.000 0.973 112 R CB 0.209 30.533 30.300 0.040 0.000 0.869 112 R HN -0.013 nan 8.270 nan 0.000 0.440 113 K N 0.223 120.677 120.400 0.089 0.000 2.098 113 K HA 0.059 4.379 4.320 0.000 0.000 0.203 113 K C 0.688 177.355 176.600 0.112 0.000 1.051 113 K CA 0.626 56.990 56.287 0.129 0.000 0.957 113 K CB 0.130 32.785 32.500 0.259 0.000 0.738 113 K HN 0.190 nan 8.250 nan 0.000 0.447 114 L N 3.296 124.569 121.223 0.083 0.000 2.315 114 L HA 0.205 4.545 4.340 0.000 0.000 0.278 114 L C 0.153 177.043 176.870 0.033 0.000 1.088 114 L CA -0.361 54.511 54.840 0.054 0.000 0.899 114 L CB 0.405 42.478 42.059 0.025 0.000 1.277 114 L HN -0.081 nan 8.230 nan 0.000 0.431 115 R N 1.684 122.204 120.500 0.033 0.000 2.856 115 R HA 0.621 4.961 4.340 0.000 0.000 0.258 115 R C -0.215 176.096 176.300 0.018 0.000 1.066 115 R CA -0.921 55.192 56.100 0.022 0.000 1.045 115 R CB 1.744 32.057 30.300 0.022 0.000 1.178 115 R HN 0.516 nan 8.270 nan 0.000 0.499 116 A N 1.231 124.057 122.820 0.011 0.000 2.548 116 A HA -0.053 4.267 4.320 0.000 0.000 0.247 116 A C 0.156 177.747 177.584 0.012 0.000 1.067 116 A CA 0.256 52.298 52.037 0.009 0.000 0.757 116 A CB -0.233 18.770 19.000 0.004 0.000 0.996 116 A HN 0.510 nan 8.150 nan 0.000 0.504 117 D N 2.790 123.197 120.400 0.013 0.000 2.619 117 D HA 0.096 4.736 4.640 0.000 0.000 0.224 117 D C 1.465 177.771 176.300 0.010 0.000 1.133 117 D CA -0.139 53.869 54.000 0.014 0.000 1.017 117 D CB -0.079 40.732 40.800 0.017 0.000 1.077 117 D HN 0.559 nan 8.370 nan 0.000 0.503 118 R N 1.375 121.880 120.500 0.008 0.000 2.159 118 R HA -0.253 4.087 4.340 0.000 0.000 0.249 118 R C 1.911 178.214 176.300 0.005 0.000 1.136 118 R CA 1.418 57.521 56.100 0.005 0.000 0.951 118 R CB -0.227 30.076 30.300 0.004 0.000 0.876 118 R HN 0.386 nan 8.270 nan 0.000 0.440 119 K N 0.784 121.187 120.400 0.006 0.000 2.015 119 K HA -0.196 4.124 4.320 0.000 0.000 0.216 119 K C 2.073 178.676 176.600 0.005 0.000 1.052 119 K CA 1.835 58.125 56.287 0.005 0.000 0.937 119 K CB -0.101 32.402 32.500 0.006 0.000 0.719 119 K HN 0.153 nan 8.250 nan 0.000 0.446 120 R N 0.146 120.650 120.500 0.007 0.000 2.285 120 R HA -0.016 4.324 4.340 0.000 0.000 0.213 120 R C 2.198 178.502 176.300 0.007 0.000 1.068 120 R CA 0.786 56.891 56.100 0.008 0.000 1.004 120 R CB -0.088 30.220 30.300 0.013 0.000 0.873 120 R HN 0.384 nan 8.270 nan 0.000 0.467 121 I N 0.509 121.083 120.570 0.005 0.000 2.494 121 I HA -0.169 4.001 4.170 0.000 0.000 0.250 121 I C 1.453 177.570 176.117 0.001 0.000 1.112 121 I CA 0.871 62.173 61.300 0.003 0.000 1.438 121 I CB -0.193 37.808 38.000 0.002 0.000 1.111 121 I HN 0.033 nan 8.210 nan 0.000 0.431 122 D N 1.229 121.630 120.400 0.001 0.000 2.149 122 D HA -0.221 4.419 4.640 0.000 0.000 0.198 122 D C 2.134 178.433 176.300 -0.000 0.000 0.990 122 D CA 1.349 55.349 54.000 0.000 0.000 0.839 122 D CB -0.283 40.517 40.800 0.000 0.000 0.948 122 D HN 0.559 nan 8.370 nan 0.000 0.460 123 Q N 0.545 120.346 119.800 0.000 0.000 2.230 123 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 123 Q C 1.282 177.281 176.000 -0.001 0.000 0.963 123 Q CA 0.732 56.534 55.803 -0.000 0.000 0.866 123 Q CB -0.054 28.684 28.738 -0.000 0.000 0.931 123 Q HN 0.223 nan 8.270 nan 0.000 0.452 124 D N 0.649 121.049 120.400 -0.000 0.000 2.219 124 D HA -0.077 4.563 4.640 0.000 0.000 0.205 124 D C 1.822 178.120 176.300 -0.003 0.000 0.970 124 D CA 0.619 54.619 54.000 -0.001 0.000 0.851 124 D CB 0.162 40.962 40.800 0.000 0.000 0.943 124 D HN 0.200 nan 8.370 nan 0.000 0.488 125 R N 0.943 121.441 120.500 -0.003 0.000 2.082 125 R HA 0.059 4.400 4.340 0.000 0.000 0.218 125 R C 2.366 178.664 176.300 -0.003 0.000 1.171 125 R CA 0.957 57.055 56.100 -0.003 0.000 0.914 125 R CB -1.276 29.022 30.300 -0.003 0.000 0.806 125 R HN 0.043 nan 8.270 nan 0.000 0.453 126 A N 1.735 124.553 122.820 -0.003 0.000 1.985 126 A HA -0.243 4.077 4.320 0.000 0.000 0.223 126 A C 2.143 179.725 177.584 -0.003 0.000 1.189 126 A CA 2.365 54.401 52.037 -0.003 0.000 0.658 126 A CB -0.830 18.169 19.000 -0.002 0.000 0.820 126 A HN 0.511 nan 8.150 nan 0.000 0.464 127 A N -0.017 122.801 122.820 -0.003 0.000 2.263 127 A HA 0.124 4.444 4.320 0.000 0.000 0.205 127 A C 1.523 179.105 177.584 -0.004 0.000 1.226 127 A CA 1.476 53.511 52.037 -0.004 0.000 0.810 127 A CB -0.562 18.436 19.000 -0.004 0.000 0.784 127 A HN 0.764 nan 8.150 nan 0.000 0.486 128 E N -0.415 119.783 120.200 -0.004 0.000 2.112 128 E HA -0.102 4.248 4.350 0.000 0.000 0.190 128 E C 1.074 177.671 176.600 -0.005 0.000 0.979 128 E CA 0.507 56.905 56.400 -0.005 0.000 0.814 128 E CB -0.489 29.208 29.700 -0.005 0.000 0.762 128 E HN 0.259 nan 8.360 nan 0.000 0.460 129 R N 1.132 121.629 120.500 -0.004 0.000 2.828 129 R HA -0.236 4.104 4.340 0.000 0.000 0.233 129 R C -0.150 176.148 176.300 -0.004 0.000 0.821 129 R CA 0.616 56.714 56.100 -0.004 0.000 0.563 129 R CB -2.123 28.174 30.300 -0.004 0.000 1.117 129 R HN 0.418 nan 8.270 nan 0.000 0.508 130 A N 1.345 124.163 122.820 -0.004 0.000 2.543 130 A HA 0.502 4.822 4.320 0.000 0.000 0.258 130 A C 0.936 178.518 177.584 -0.004 0.000 1.391 130 A CA 0.277 52.311 52.037 -0.004 0.000 1.066 130 A CB -0.283 18.714 19.000 -0.004 0.000 0.972 130 A HN 0.789 nan 8.150 nan 0.000 0.560 131 A N 0.835 123.653 122.820 -0.004 0.000 2.797 131 A HA 0.305 4.625 4.320 0.000 0.000 0.296 131 A C 0.439 178.021 177.584 -0.003 0.000 1.580 131 A CA -0.245 51.790 52.037 -0.003 0.000 1.277 131 A CB -0.668 18.330 19.000 -0.003 0.000 1.101 131 A HN 0.453 nan 8.150 nan 0.000 0.562 132 K N 1.882 122.281 120.400 -0.003 0.000 2.408 132 K HA 0.021 4.341 4.320 0.000 0.000 0.231 132 K C 0.157 176.756 176.600 -0.003 0.000 1.261 132 K CA 0.329 56.614 56.287 -0.003 0.000 1.193 132 K CB -0.078 32.420 32.500 -0.003 0.000 1.431 132 K HN 0.750 nan 8.250 nan 0.000 0.243 133 E N 2.532 122.730 120.200 -0.003 0.000 1.924 133 E HA 0.028 4.378 4.350 0.000 0.000 0.261 133 E C -1.038 175.560 176.600 -0.003 0.000 1.088 133 E CA -0.264 56.135 56.400 -0.003 0.000 0.909 133 E CB 0.341 30.040 29.700 -0.003 0.000 1.112 133 E HN 0.155 nan 8.360 nan 0.000 0.425 134 E N 2.215 122.413 120.200 -0.002 0.000 2.302 134 E HA 0.429 4.779 4.350 0.000 0.000 0.263 134 E C -0.743 175.856 176.600 -0.002 0.000 0.897 134 E CA 0.285 56.683 56.400 -0.002 0.000 0.809 134 E CB 1.344 31.043 29.700 -0.002 0.000 1.270 134 E HN 0.457 nan 8.360 nan 0.000 0.410 135 A N 3.350 126.168 122.820 -0.002 0.000 3.061 135 A HA -0.265 4.055 4.320 0.000 0.000 0.244 135 A C 0.931 178.514 177.584 -0.002 0.000 1.357 135 A CA 1.824 53.860 52.037 -0.002 0.000 0.889 135 A CB -1.960 17.039 19.000 -0.002 0.000 1.092 135 A HN 0.524 nan 8.150 nan 0.000 0.694 136 Q N 0.070 119.869 119.800 -0.002 0.000 2.642 136 Q HA 0.302 4.642 4.340 0.000 0.000 0.202 136 Q C 1.009 177.008 176.000 -0.002 0.000 0.845 136 Q CA 1.462 57.264 55.803 -0.002 0.000 0.873 136 Q CB 0.014 28.751 28.738 -0.002 0.000 1.190 136 Q HN 0.570 nan 8.270 nan 0.000 0.642 137 K N 1.006 121.405 120.400 -0.002 0.000 2.997 137 K HA 0.640 4.960 4.320 0.000 0.000 0.249 137 K C -1.367 175.232 176.600 -0.002 0.000 1.284 137 K CA 0.219 56.505 56.287 -0.002 0.000 1.245 137 K CB -0.305 32.194 32.500 -0.002 0.000 1.670 137 K HN 0.389 nan 8.250 nan 0.000 0.385 138 A N 0.000 122.819 122.820 -0.002 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486