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 1a2t_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.992 176.870 0.203 0.000 1.165 7 L CA 0.000 54.935 54.840 0.158 0.000 0.813 7 L CB 0.000 42.152 42.059 0.155 0.000 0.961 8 H N 2.304 121.442 119.070 0.113 0.000 2.771 8 H HA 0.290 nan 4.556 nan 0.000 0.361 8 H C -1.660 173.721 175.328 0.088 0.000 1.108 8 H CA -0.034 56.065 56.048 0.084 0.000 1.201 8 H CB 3.226 33.046 29.762 0.097 0.000 1.681 8 H HN 0.286 8.746 8.280 0.300 0.000 0.534 9 K N 4.188 124.341 120.400 -0.412 0.000 2.144 9 K HA 0.225 nan 4.320 nan 0.000 0.270 9 K C -0.474 175.951 176.600 -0.293 0.000 1.005 9 K CA -0.739 55.377 56.287 -0.286 0.000 0.932 9 K CB 1.005 33.308 32.500 -0.329 0.000 1.021 9 K HN 0.223 8.157 8.250 -0.526 0.000 0.462 10 E N 1.330 121.506 120.200 -0.040 0.000 2.314 10 E HA 0.431 nan 4.350 nan 0.000 0.272 10 E C -2.960 173.693 176.600 0.088 0.000 0.884 10 E CA -2.898 53.567 56.400 0.109 0.000 0.753 10 E CB 2.743 32.657 29.700 0.356 0.000 1.213 10 E HN 0.365 8.706 8.360 -0.031 0.000 0.432 11 P HA 0.173 nan 4.420 nan 0.000 0.272 11 P C -1.915 175.449 177.300 0.107 0.000 1.223 11 P CA -0.039 63.097 63.100 0.059 0.000 0.784 11 P CB 0.394 32.119 31.700 0.042 0.000 0.923 12 A N 0.690 123.543 122.820 0.055 0.000 2.602 12 A HA 0.602 nan 4.320 nan 0.000 0.290 12 A C -2.253 175.346 177.584 0.025 0.000 1.114 12 A CA -0.740 51.336 52.037 0.066 0.000 0.683 12 A CB 3.560 22.543 19.000 -0.028 0.000 1.281 12 A HN -0.018 8.144 8.150 0.020 0.000 0.416 13 T N 0.524 115.098 114.554 0.034 0.000 2.879 13 T HA 0.418 nan 4.350 nan 0.000 0.290 13 T C -0.975 173.737 174.700 0.020 0.000 0.993 13 T CA -0.432 61.681 62.100 0.023 0.000 0.975 13 T CB 1.850 70.737 68.868 0.032 0.000 0.981 13 T HN 0.003 8.280 8.240 0.062 0.000 0.439 14 L N 7.100 128.326 121.223 0.006 0.000 2.513 14 L HA 0.012 nan 4.340 nan 0.000 0.272 14 L C -0.952 175.932 176.870 0.024 0.000 1.187 14 L CA 1.438 56.283 54.840 0.008 0.000 0.895 14 L CB 0.231 42.289 42.059 -0.002 0.000 1.147 14 L HN 0.604 8.834 8.230 -0.000 0.000 0.483 15 I N 5.310 125.902 120.570 0.037 0.000 3.194 15 I HA 0.117 nan 4.170 nan 0.000 0.271 15 I C -0.560 175.577 176.117 0.033 0.000 1.150 15 I CA 1.153 62.477 61.300 0.041 0.000 1.440 15 I CB 1.522 39.557 38.000 0.059 0.000 1.276 15 I HN 0.443 8.678 8.210 0.043 0.000 0.457 16 K N -0.561 119.861 120.400 0.037 0.000 2.579 16 K HA 0.124 nan 4.320 nan 0.000 0.257 16 K C -2.589 174.031 176.600 0.032 0.000 0.950 16 K CA -0.119 56.186 56.287 0.030 0.000 0.862 16 K CB 3.108 35.627 32.500 0.032 0.000 1.317 16 K HN -0.394 7.883 8.250 0.046 0.000 0.436 17 A N 6.771 129.605 122.820 0.024 0.000 2.362 17 A HA 0.417 nan 4.320 nan 0.000 0.276 17 A C -0.567 177.033 177.584 0.027 0.000 1.153 17 A CA -0.036 52.017 52.037 0.026 0.000 0.813 17 A CB 0.116 19.127 19.000 0.018 0.000 1.081 17 A HN 0.848 9.009 8.150 0.018 0.000 0.507 18 I N 3.054 123.643 120.570 0.031 0.000 2.685 18 I HA 0.140 nan 4.170 nan 0.000 0.251 18 I C 0.234 176.367 176.117 0.026 0.000 1.102 18 I CA 1.421 62.736 61.300 0.026 0.000 1.442 18 I CB 1.051 39.067 38.000 0.025 0.000 1.194 18 I HN 0.382 8.614 8.210 0.037 0.000 0.448 19 D N -3.708 116.710 120.400 0.031 0.000 2.921 19 D HA 0.118 nan 4.640 nan 0.000 0.329 19 D C 1.152 177.479 176.300 0.045 0.000 1.293 19 D CA -1.039 52.981 54.000 0.034 0.000 0.964 19 D CB 1.182 41.998 40.800 0.028 0.000 1.435 19 D HN -0.456 7.935 8.370 0.034 0.000 0.548 20 G N -3.390 105.440 108.800 0.050 0.000 2.442 20 G HA2 -0.337 nan 3.960 nan 0.000 0.219 20 G HA3 -0.337 nan 3.960 nan 0.000 0.219 20 G C 0.078 175.013 174.900 0.058 0.000 1.141 20 G CA 2.624 47.761 45.100 0.063 0.000 0.763 20 G HN 0.261 8.578 8.290 0.045 0.000 0.554 21 D N -3.520 116.907 120.400 0.046 0.000 2.500 21 D HA 0.205 nan 4.640 nan 0.000 0.217 21 D C -0.706 175.620 176.300 0.043 0.000 1.159 21 D CA -0.798 53.229 54.000 0.045 0.000 0.828 21 D CB 0.654 41.482 40.800 0.046 0.000 1.039 21 D HN -0.409 8.105 8.370 0.041 -0.120 0.512 25 L N 0.655 122.002 121.223 0.206 0.000 2.371 25 L HA 0.795 nan 4.340 nan 0.000 0.262 25 L C -1.974 175.021 176.870 0.207 0.000 1.006 25 L CA -1.323 53.606 54.840 0.148 0.000 0.818 25 L CB 4.138 46.212 42.059 0.024 0.000 1.354 25 L HN 0.803 9.215 8.230 0.303 0.000 0.415 26 M N 2.146 121.837 119.600 0.152 0.000 2.077 26 M HA 0.293 nan 4.480 nan 0.000 0.348 26 M C -2.237 174.201 176.300 0.230 0.000 1.252 26 M CA -1.439 53.959 55.300 0.163 0.000 1.096 26 M CB 0.615 33.272 32.600 0.095 0.000 1.568 26 M HN 0.721 8.958 8.290 0.103 0.115 0.456 27 Y N 8.933 129.329 120.300 0.160 0.000 2.331 27 Y HA 0.204 nan 4.550 nan 0.000 0.334 27 Y C -1.018 174.980 175.900 0.162 0.000 0.960 27 Y CA -0.804 57.406 58.100 0.184 0.000 1.130 27 Y CB 2.120 40.797 38.460 0.360 0.000 1.164 27 Y HN 0.897 9.294 8.280 0.358 0.098 0.458 28 K N 8.854 128.995 120.400 -0.431 0.000 3.071 28 K HA -0.353 nan 4.320 nan 0.000 0.265 28 K C -0.417 176.109 176.600 -0.123 0.000 1.060 28 K CA 0.079 56.153 56.287 -0.356 0.000 0.767 28 K CB -2.155 30.033 32.500 -0.521 0.000 1.241 28 K HN 1.007 9.055 8.250 -0.338 0.000 0.486 29 G N -5.383 103.388 108.800 -0.048 0.000 2.198 29 G HA2 -0.403 nan 3.960 nan 0.000 0.260 29 G HA3 -0.403 nan 3.960 nan 0.000 0.260 29 G C -0.739 174.175 174.900 0.024 0.000 1.025 29 G CA 0.339 45.437 45.100 -0.003 0.000 0.769 29 G HN 0.223 8.477 8.290 -0.043 0.010 0.507 30 Q N -0.725 119.110 119.800 0.058 0.000 2.271 30 Q HA 0.408 nan 4.340 nan 0.000 0.268 30 Q C -2.572 173.514 176.000 0.143 0.000 1.021 30 Q CA -3.431 52.424 55.803 0.088 0.000 0.802 30 Q CB 2.352 31.142 28.738 0.087 0.000 1.282 30 Q HN -0.600 7.570 8.270 0.069 0.142 0.431 31 P HA 0.493 nan 4.420 nan 0.000 0.280 31 P C -1.366 176.022 177.300 0.146 0.000 1.244 31 P CA -0.159 63.022 63.100 0.136 0.000 0.784 31 P CB 0.436 32.191 31.700 0.092 0.000 0.913 32 M N 0.019 119.735 119.600 0.193 0.000 2.603 32 M HA 0.383 nan 4.480 nan 0.000 0.275 32 M C -2.214 174.183 176.300 0.162 0.000 1.226 32 M CA -0.349 55.033 55.300 0.136 0.000 0.870 32 M CB 3.527 36.181 32.600 0.090 0.000 1.716 32 M HN 0.578 9.017 8.290 0.249 0.000 0.482 33 T N 0.379 114.967 114.554 0.055 0.000 2.889 33 T HA 0.337 nan 4.350 nan 0.000 0.291 33 T C -1.320 173.366 174.700 -0.023 0.000 0.995 33 T CA -1.206 60.943 62.100 0.082 0.000 1.092 33 T CB 0.845 69.740 68.868 0.045 0.000 0.954 33 T HN 0.360 8.604 8.240 0.007 0.000 0.506 34 F N 3.155 123.110 119.950 0.009 0.000 2.522 34 F HA 0.787 nan 4.527 nan 0.000 0.324 34 F C -1.144 174.644 175.800 -0.020 0.000 1.077 34 F CA -1.165 56.827 58.000 -0.013 0.000 0.944 34 F CB 3.491 42.460 39.000 -0.052 0.000 1.175 34 F HN 0.047 8.531 8.300 0.305 0.000 0.468 35 R N 2.146 122.726 120.500 0.133 0.000 2.513 35 R HA 0.445 nan 4.340 nan 0.000 0.301 35 R C -1.543 174.793 176.300 0.060 0.000 0.968 35 R CA -2.321 53.818 56.100 0.064 0.000 0.872 35 R CB 2.634 32.940 30.300 0.009 0.000 1.177 35 R HN 0.997 9.338 8.270 0.119 0.000 0.444 36 L N 5.647 126.894 121.223 0.041 0.000 2.455 36 L HA 0.093 nan 4.340 nan 0.000 0.272 36 L C -0.052 176.810 176.870 -0.014 0.000 1.174 36 L CA 0.372 55.218 54.840 0.010 0.000 0.869 36 L CB -0.171 41.904 42.059 0.027 0.000 1.130 36 L HN 0.240 8.497 8.230 0.045 0.000 0.474 37 L N 3.725 124.882 121.223 -0.109 0.000 2.439 37 L HA -0.154 nan 4.340 nan 0.000 0.269 37 L C 0.296 177.167 176.870 0.003 0.000 1.179 37 L CA 0.822 55.576 54.840 -0.143 0.000 0.828 37 L CB 0.474 42.223 42.059 -0.517 0.000 1.106 37 L HN 0.113 8.236 8.230 -0.179 0.000 0.467 38 L N -4.244 117.010 121.223 0.052 0.000 4.555 38 L HA -0.330 nan 4.340 nan 0.000 0.431 38 L C -0.698 176.229 176.870 0.095 0.000 1.136 38 L CA 0.838 55.735 54.840 0.094 0.000 0.972 38 L CB -1.940 40.221 42.059 0.169 0.000 1.999 38 L HN 0.469 8.719 8.230 0.033 0.000 0.900 39 V N -9.231 110.748 119.914 0.109 0.000 3.160 39 V HA 0.765 nan 4.120 nan 0.000 0.310 39 V C -2.277 173.895 176.094 0.129 0.000 1.181 39 V CA -3.015 59.340 62.300 0.091 0.000 1.047 39 V CB 4.466 36.332 31.823 0.071 0.000 1.068 39 V HN -0.993 7.219 8.190 0.115 0.047 0.441 40 D N 0.270 120.719 120.400 0.080 0.000 2.478 40 D HA 0.474 nan 4.640 nan 0.000 0.240 40 D C -1.090 175.229 176.300 0.031 0.000 1.364 40 D CA -0.653 53.407 54.000 0.099 0.000 0.987 40 D CB 3.481 44.353 40.800 0.120 0.000 1.328 40 D HN 0.138 8.532 8.370 0.041 0.000 0.584 41 T N 2.313 116.888 114.554 0.034 0.000 2.913 41 T HA 0.473 nan 4.350 nan 0.000 0.287 41 T C -1.831 172.878 174.700 0.014 0.000 1.008 41 T CA -2.966 59.138 62.100 0.007 0.000 1.067 41 T CB -0.671 68.208 68.868 0.018 0.000 0.996 41 T HN -0.356 8.148 8.240 0.052 -0.232 0.513 42 P HA -0.039 nan 4.420 nan 0.000 0.269 42 P C -1.428 175.884 177.300 0.021 0.000 1.215 42 P CA -0.354 62.754 63.100 0.012 0.000 0.780 42 P CB 0.691 32.404 31.700 0.022 0.000 0.898 43 E N 2.103 122.315 120.200 0.020 0.000 2.373 43 E HA -0.032 nan 4.350 nan 0.000 0.267 43 E C 0.831 177.446 176.600 0.025 0.000 1.032 43 E CA 0.317 56.733 56.400 0.027 0.000 0.889 43 E CB 1.640 31.359 29.700 0.031 0.000 0.984 43 E HN 0.175 8.903 8.360 0.015 -0.359 0.425 44 T N -0.520 114.050 114.554 0.028 0.000 3.080 44 T HA 0.306 nan 4.350 nan 0.000 0.280 44 T C 0.361 175.073 174.700 0.020 0.000 0.926 44 T CA 0.616 62.728 62.100 0.019 0.000 0.883 44 T CB 0.271 69.148 68.868 0.015 0.000 1.194 44 T HN 0.186 8.445 8.240 0.031 0.000 0.541 45 K N -0.189 120.230 120.400 0.033 0.000 2.325 45 K HA 0.208 nan 4.320 nan 0.000 0.203 45 K C -0.209 176.408 176.600 0.027 0.000 1.128 45 K CA 0.037 56.337 56.287 0.021 0.000 0.931 45 K CB 0.990 33.497 32.500 0.012 0.000 1.125 45 K HN -0.374 8.149 8.250 0.044 -0.247 0.487 46 H N 4.240 123.297 119.070 -0.022 0.000 2.899 46 H HA 0.212 nan 4.556 nan 0.000 0.303 46 H C -0.904 174.417 175.328 -0.012 0.000 1.042 46 H CA -0.772 55.264 56.048 -0.020 0.000 1.479 46 H CB 1.103 30.851 29.762 -0.024 0.000 1.493 46 H HN -0.572 8.122 8.280 0.159 -0.319 0.534 47 P HA -0.185 nan 4.420 nan 0.000 0.218 47 P C 0.130 177.517 177.300 0.144 0.000 1.148 47 P CA 1.891 65.004 63.100 0.020 0.000 0.822 47 P CB 0.232 31.890 31.700 -0.070 0.000 0.784 48 K N -2.886 117.745 120.400 0.385 0.000 2.209 48 K HA -0.216 nan 4.320 nan 0.000 0.204 48 K C 1.140 177.817 176.600 0.127 0.000 1.048 48 K CA 2.091 58.533 56.287 0.259 0.000 0.940 48 K CB 0.392 33.047 32.500 0.259 0.000 0.729 48 K HN -0.336 8.250 8.250 0.588 0.017 0.451 49 K N -5.061 115.421 120.400 0.137 0.000 2.399 49 K HA 0.008 nan 4.320 nan 0.000 0.196 49 K C 0.094 176.723 176.600 0.047 0.000 1.103 49 K CA -0.163 56.157 56.287 0.054 0.000 0.986 49 K CB 2.261 34.775 32.500 0.022 0.000 0.952 49 K HN -0.470 7.776 8.250 0.238 0.147 0.541 50 G N 0.295 109.134 108.800 0.064 0.000 2.750 50 G HA2 -0.399 nan 3.960 nan 0.000 0.228 50 G HA3 -0.399 nan 3.960 nan 0.000 0.228 50 G C -1.366 173.547 174.900 0.022 0.000 1.367 50 G CA -0.410 44.710 45.100 0.033 0.000 0.871 50 G HN -0.368 7.796 8.290 0.104 0.188 0.560 51 V N 1.442 121.358 119.914 0.004 0.000 2.356 51 V HA -0.095 nan 4.120 nan 0.000 0.258 51 V C -0.329 175.755 176.094 -0.017 0.000 1.065 51 V CA -0.091 62.206 62.300 -0.005 0.000 0.935 51 V CB -0.868 30.946 31.823 -0.015 0.000 1.061 51 V HN 0.098 8.288 8.190 -0.001 0.000 0.484 52 E N 7.704 127.897 120.200 -0.011 0.000 2.373 52 E HA 0.046 nan 4.350 nan 0.000 0.263 52 E C -0.191 176.384 176.600 -0.042 0.000 1.073 52 E CA -0.457 55.931 56.400 -0.020 0.000 0.894 52 E CB 1.582 31.279 29.700 -0.006 0.000 1.008 52 E HN 0.102 8.463 8.360 0.001 0.000 0.420 53 K N 2.464 122.821 120.400 -0.071 0.000 2.472 53 K HA -0.249 nan 4.320 nan 0.000 0.280 53 K C 0.012 176.564 176.600 -0.080 0.000 1.028 53 K CA 1.509 57.683 56.287 -0.190 0.000 1.045 53 K CB -0.315 32.050 32.500 -0.225 0.000 0.902 53 K HN 0.435 8.652 8.250 -0.055 0.000 0.478 54 Y N -0.344 119.916 120.300 -0.067 0.000 4.936 54 Y HA -0.368 nan 4.550 nan 0.000 0.266 54 Y C 0.877 176.743 175.900 -0.057 0.000 0.909 54 Y CA 1.490 59.546 58.100 -0.074 0.000 1.828 54 Y CB -2.089 36.300 38.460 -0.119 0.000 1.283 54 Y HN 0.169 8.216 8.280 -0.389 0.000 0.511 55 G N -0.673 108.160 108.800 0.055 0.000 2.459 55 G HA2 -0.257 nan 3.960 nan 0.000 0.217 55 G HA3 -0.257 nan 3.960 nan 0.000 0.217 55 G C -1.512 173.412 174.900 0.040 0.000 1.183 55 G CA 2.915 48.038 45.100 0.038 0.000 0.776 55 G HN 0.242 8.464 8.290 0.013 0.076 0.552 56 P HA -0.211 nan 4.420 nan 0.000 0.216 56 P C 1.568 178.900 177.300 0.054 0.000 1.150 56 P CA 2.639 65.756 63.100 0.027 0.000 0.837 56 P CB -0.166 31.536 31.700 0.003 0.000 0.786 57 E N -1.892 118.351 120.200 0.072 0.000 2.077 57 E HA -0.329 nan 4.350 nan 0.000 0.193 57 E C 1.905 178.578 176.600 0.120 0.000 0.989 57 E CA 3.644 60.109 56.400 0.109 0.000 0.800 57 E CB -1.061 28.738 29.700 0.165 0.000 0.746 57 E HN 0.031 8.414 8.360 0.061 0.013 0.452 58 A N -0.603 122.272 122.820 0.092 0.000 1.898 58 A HA -0.246 nan 4.320 nan 0.000 0.216 58 A C 2.155 179.813 177.584 0.122 0.000 1.181 58 A CA 3.157 55.239 52.037 0.076 0.000 0.620 58 A CB -0.828 18.192 19.000 0.033 0.000 0.819 58 A HN 0.275 8.480 8.150 0.091 0.000 0.442 59 S N -0.379 115.375 115.700 0.090 0.000 2.368 59 S HA -0.426 nan 4.470 nan 0.000 0.225 59 S C 2.039 176.694 174.600 0.092 0.000 1.030 59 S CA 3.467 61.715 58.200 0.079 0.000 0.999 59 S CB -0.094 63.137 63.200 0.052 0.000 0.844 59 S HN -0.151 8.203 8.310 0.073 0.000 0.459 60 A N 1.458 124.338 122.820 0.099 0.000 1.902 60 A HA -0.230 nan 4.320 nan 0.000 0.217 60 A C 1.561 179.211 177.584 0.109 0.000 1.181 60 A CA 2.920 55.009 52.037 0.087 0.000 0.623 60 A CB -0.859 18.190 19.000 0.082 0.000 0.818 60 A HN -0.171 8.037 8.150 0.097 0.000 0.443 61 F N -1.229 118.728 119.950 0.012 0.000 2.075 61 F HA -0.453 nan 4.527 nan 0.000 0.297 61 F C 1.704 177.507 175.800 0.004 0.000 1.113 61 F CA 4.284 62.289 58.000 0.008 0.000 1.218 61 F CB 0.317 39.321 39.000 0.008 0.000 0.984 61 F HN -0.196 8.283 8.300 0.298 0.000 0.472 62 T N 2.452 117.142 114.554 0.226 0.000 2.708 62 T HA -0.465 nan 4.350 nan 0.000 0.266 62 T C 1.695 176.396 174.700 0.002 0.000 1.037 62 T CA 5.154 67.319 62.100 0.109 0.000 1.146 62 T CB -0.667 68.275 68.868 0.122 0.000 0.865 62 T HN -0.086 8.336 8.240 0.304 0.000 0.435 63 K N 1.140 121.547 120.400 0.012 0.000 2.009 63 K HA -0.451 nan 4.320 nan 0.000 0.210 63 K C 2.025 178.598 176.600 -0.046 0.000 1.049 63 K CA 3.715 59.997 56.287 -0.008 0.000 0.929 63 K CB -0.018 32.486 32.500 0.007 0.000 0.714 63 K HN -0.052 8.226 8.250 0.046 0.000 0.440 64 K N -1.366 118.987 120.400 -0.078 0.000 2.032 64 K HA -0.349 nan 4.320 nan 0.000 0.209 64 K C 2.507 179.021 176.600 -0.144 0.000 1.048 64 K CA 3.047 59.266 56.287 -0.113 0.000 0.927 64 K CB -0.287 32.120 32.500 -0.154 0.000 0.712 64 K HN -0.306 7.904 8.250 -0.067 0.000 0.441 65 M N -0.730 118.744 119.600 -0.209 0.000 2.086 65 M HA -0.382 nan 4.480 nan 0.000 0.261 65 M C 1.759 178.001 176.300 -0.097 0.000 1.067 65 M CA 3.679 58.865 55.300 -0.191 0.000 1.116 65 M CB 0.426 32.881 32.600 -0.240 0.000 1.348 65 M HN -0.492 7.646 8.290 -0.254 0.000 0.407 66 V N -7.227 112.647 119.914 -0.068 0.000 2.591 66 V HA -0.172 nan 4.120 nan 0.000 0.249 66 V C 2.601 178.674 176.094 -0.035 0.000 1.053 66 V CA 2.511 64.786 62.300 -0.042 0.000 1.068 66 V CB -0.831 30.975 31.823 -0.028 0.000 0.689 66 V HN 0.116 8.265 8.190 -0.068 0.000 0.462 67 E N 1.088 121.266 120.200 -0.037 0.000 2.208 67 E HA -0.198 nan 4.350 nan 0.000 0.193 67 E C 1.622 178.205 176.600 -0.030 0.000 0.988 67 E CA 2.472 58.856 56.400 -0.028 0.000 0.828 67 E CB -0.117 29.569 29.700 -0.023 0.000 0.763 67 E HN 0.406 8.739 8.360 -0.045 0.000 0.478 68 N N -2.618 116.057 118.700 -0.042 0.000 2.280 68 N HA 0.015 nan 4.740 nan 0.000 0.192 68 N C -1.118 174.372 175.510 -0.033 0.000 1.109 68 N CA -0.080 52.947 53.050 -0.038 0.000 0.855 68 N CB 0.565 39.023 38.487 -0.049 0.000 0.974 68 N HN -0.582 7.742 8.380 -0.054 0.023 0.482 69 A N -1.068 121.732 122.820 -0.032 0.000 2.425 69 A HA 0.043 nan 4.320 nan 0.000 0.249 69 A C -0.252 177.322 177.584 -0.017 0.000 1.084 69 A CA -0.097 51.925 52.037 -0.024 0.000 0.781 69 A CB 0.576 19.564 19.000 -0.021 0.000 1.019 69 A HN -0.625 7.444 8.150 -0.034 0.060 0.490 70 K N 0.352 120.744 120.400 -0.014 0.000 2.186 70 K HA -0.129 nan 4.320 nan 0.000 0.202 70 K C 0.091 176.685 176.600 -0.009 0.000 1.052 70 K CA 1.574 57.854 56.287 -0.011 0.000 0.965 70 K CB 0.551 33.045 32.500 -0.010 0.000 0.746 70 K HN 0.142 8.843 8.250 -0.014 -0.459 0.457 71 K N -1.579 118.816 120.400 -0.009 0.000 2.482 71 K HA 0.276 nan 4.320 nan 0.000 0.251 71 K C -2.070 174.528 176.600 -0.004 0.000 0.936 71 K CA -0.760 55.522 56.287 -0.008 0.000 0.791 71 K CB 2.950 35.443 32.500 -0.011 0.000 1.213 71 K HN -0.400 8.074 8.250 -0.009 -0.228 0.428 72 I N 3.510 124.075 120.570 -0.008 0.000 2.474 72 I HA 0.549 nan 4.170 nan 0.000 0.294 72 I C -1.639 174.468 176.117 -0.016 0.000 1.005 72 I CA -1.016 60.277 61.300 -0.012 0.000 1.113 72 I CB 2.676 40.656 38.000 -0.034 0.000 1.289 72 I HN 0.674 8.878 8.210 -0.009 0.000 0.436 73 E N 4.410 124.610 120.200 0.001 0.000 2.340 73 E HA 0.771 nan 4.350 nan 0.000 0.273 73 E C -1.763 174.829 176.600 -0.014 0.000 0.891 73 E CA -1.526 54.868 56.400 -0.010 0.000 0.757 73 E CB 4.141 33.825 29.700 -0.028 0.000 1.231 73 E HN 0.083 8.466 8.360 0.040 0.000 0.439 74 V N -2.370 117.472 119.914 -0.120 0.000 2.628 74 V HA 0.894 nan 4.120 nan 0.000 0.306 74 V C -2.103 173.886 176.094 -0.176 0.000 1.045 74 V CA -3.074 59.056 62.300 -0.282 0.000 0.905 74 V CB 2.427 33.813 31.823 -0.729 0.000 0.997 74 V HN 0.899 9.033 8.190 -0.093 0.000 0.436 75 E N 4.055 124.197 120.200 -0.096 0.000 2.279 75 E HA 0.506 nan 4.350 nan 0.000 0.252 75 E C -1.139 175.491 176.600 0.049 0.000 0.894 75 E CA -1.659 54.794 56.400 0.089 0.000 0.785 75 E CB 3.694 33.631 29.700 0.396 0.000 1.237 75 E HN 0.306 8.610 8.360 -0.093 0.000 0.418 76 F N 5.600 125.662 119.950 0.187 0.000 2.406 76 F HA 0.191 nan 4.527 nan 0.000 0.327 76 F C -0.430 175.465 175.800 0.159 0.000 1.153 76 F CA 1.414 59.491 58.000 0.128 0.000 1.218 76 F CB 0.538 39.601 39.000 0.106 0.000 1.215 76 F HN 0.516 8.928 8.300 0.186 0.000 0.570 77 D N 0.270 120.851 120.400 0.302 0.000 2.507 77 D HA 0.150 nan 4.640 nan 0.000 0.280 77 D C 0.729 177.141 176.300 0.186 0.000 1.219 77 D CA -1.261 52.884 54.000 0.241 0.000 1.085 77 D CB 2.590 43.497 40.800 0.178 0.000 1.134 77 D HN 0.231 8.771 8.370 0.283 0.000 0.583 78 K N -1.573 118.905 120.400 0.130 0.000 2.426 78 K HA 0.005 nan 4.320 nan 0.000 0.193 78 K C 0.580 177.220 176.600 0.067 0.000 1.028 78 K CA 0.444 56.786 56.287 0.092 0.000 1.047 78 K CB 0.258 32.801 32.500 0.072 0.000 0.821 78 K HN 0.205 8.529 8.250 0.125 0.000 0.513 79 G N 1.557 110.399 108.800 0.071 0.000 2.945 79 G HA2 0.157 nan 3.960 nan 0.000 0.156 79 G HA3 0.157 nan 3.960 nan 0.000 0.156 79 G C -1.551 173.366 174.900 0.027 0.000 1.375 79 G CA -0.730 44.398 45.100 0.047 0.000 1.039 79 G HN 0.003 8.594 8.290 0.091 -0.246 0.586 80 Q N -1.304 118.505 119.800 0.015 0.000 2.361 80 Q HA -0.130 nan 4.340 nan 0.000 0.276 80 Q C -0.058 175.941 176.000 -0.001 0.000 1.022 80 Q CA 1.234 57.029 55.803 -0.013 0.000 0.898 80 Q CB 0.502 29.224 28.738 -0.026 0.000 1.246 80 Q HN 0.001 8.284 8.270 0.022 0.000 0.410 81 R N -1.202 119.259 120.500 -0.065 0.000 2.300 81 R HA 0.033 nan 4.340 nan 0.000 0.199 81 R C -0.549 175.739 176.300 -0.020 0.000 0.920 81 R CA 0.595 56.646 56.100 -0.082 0.000 1.046 81 R CB 0.780 30.783 30.300 -0.496 0.000 0.984 81 R HN 0.533 8.743 8.270 -0.100 0.000 0.493 82 T N -6.821 107.704 114.554 -0.049 0.000 2.883 82 T HA 0.493 nan 4.350 nan 0.000 0.301 82 T C -1.529 173.145 174.700 -0.044 0.000 1.158 82 T CA -2.622 59.443 62.100 -0.058 0.000 1.007 82 T CB 2.702 71.518 68.868 -0.087 0.000 1.186 82 T HN -0.689 7.517 8.240 -0.056 0.000 0.499 83 D N 1.239 121.618 120.400 -0.034 0.000 2.529 83 D HA 0.344 nan 4.640 nan 0.000 0.273 83 D C 1.276 177.522 176.300 -0.090 0.000 1.197 83 D CA -2.082 51.896 54.000 -0.036 0.000 1.070 83 D CB 1.172 41.987 40.800 0.025 0.000 1.134 83 D HN 0.107 8.458 8.370 -0.032 0.000 0.590 84 K N -2.853 117.434 120.400 -0.188 0.000 2.280 84 K HA -0.239 nan 4.320 nan 0.000 0.202 84 K C 0.247 176.604 176.600 -0.405 0.000 1.047 84 K CA 2.531 58.617 56.287 -0.335 0.000 0.942 84 K CB -0.449 31.769 32.500 -0.469 0.000 0.739 84 K HN 0.547 8.692 8.250 -0.175 0.000 0.457 85 Y N -2.149 118.119 120.300 -0.053 0.000 2.461 85 Y HA -0.023 nan 4.550 nan 0.000 0.277 85 Y C -0.077 175.793 175.900 -0.050 0.000 1.182 85 Y CA -0.974 57.100 58.100 -0.044 0.000 1.276 85 Y CB -0.087 38.349 38.460 -0.040 0.000 1.087 85 Y HN -0.746 7.615 8.280 -0.087 -0.134 0.519 86 G N -0.870 107.944 108.800 0.023 0.000 2.143 86 G HA2 -0.404 nan 3.960 nan 0.000 0.248 86 G HA3 -0.404 nan 3.960 nan 0.000 0.248 86 G C -0.400 174.475 174.900 -0.042 0.000 0.991 86 G CA 0.113 45.205 45.100 -0.014 0.000 0.689 86 G HN -0.078 8.027 8.290 -0.028 0.168 0.522 87 R N 0.272 120.755 120.500 -0.029 0.000 2.357 87 R HA 0.101 nan 4.340 nan 0.000 0.296 87 R C 0.015 176.189 176.300 -0.210 0.000 1.052 87 R CA -0.919 55.115 56.100 -0.110 0.000 0.988 87 R CB 0.784 31.061 30.300 -0.037 0.000 1.025 87 R HN -0.318 8.245 8.270 0.030 -0.275 0.469 88 G N 1.320 109.808 108.800 -0.521 0.000 2.406 88 G HA2 0.154 nan 3.960 nan 0.000 0.251 88 G HA3 0.154 nan 3.960 nan 0.000 0.251 88 G C -2.251 172.546 174.900 -0.171 0.000 1.271 88 G CA -0.266 44.473 45.100 -0.603 0.000 0.859 88 G HN 0.517 8.389 8.290 -0.696 0.000 0.540 89 L N 5.289 126.569 121.223 0.095 0.000 2.276 89 L HA 0.549 nan 4.340 nan 0.000 0.286 89 L C -2.211 174.717 176.870 0.096 0.000 1.024 89 L CA -0.626 54.270 54.840 0.094 0.000 0.826 89 L CB -0.258 41.842 42.059 0.067 0.000 1.211 89 L HN 0.512 8.753 8.230 0.203 0.111 0.422 90 A N 2.175 124.976 122.820 -0.031 0.000 2.588 90 A HA 0.638 nan 4.320 nan 0.000 0.290 90 A C -2.269 175.133 177.584 -0.303 0.000 1.136 90 A CA -0.787 51.112 52.037 -0.230 0.000 0.681 90 A CB 3.674 22.460 19.000 -0.357 0.000 1.282 90 A HN -0.124 8.037 8.150 0.019 0.000 0.421 91 Y N -2.429 117.850 120.300 -0.035 0.000 2.328 91 Y HA 0.452 nan 4.550 nan 0.000 0.337 91 Y C -1.013 174.767 175.900 -0.201 0.000 1.008 91 Y CA -0.813 57.234 58.100 -0.089 0.000 1.129 91 Y CB 1.113 39.596 38.460 0.039 0.000 1.185 91 Y HN 0.222 8.369 8.280 -0.040 0.109 0.476 92 I N 2.626 123.095 120.570 -0.167 0.000 2.404 92 I HA 0.392 nan 4.170 nan 0.000 0.293 92 I C -1.565 174.376 176.117 -0.294 0.000 0.992 92 I CA -1.076 60.120 61.300 -0.174 0.000 1.149 92 I CB 2.408 40.312 38.000 -0.160 0.000 1.315 92 I HN 0.126 8.519 8.210 -0.146 -0.270 0.446 93 Y N 5.810 126.081 120.300 -0.048 0.000 2.377 93 Y HA 0.468 nan 4.550 nan 0.000 0.339 93 Y C -1.646 174.225 175.900 -0.048 0.000 1.011 93 Y CA -1.977 56.101 58.100 -0.037 0.000 1.093 93 Y CB 2.550 40.983 38.460 -0.045 0.000 1.201 93 Y HN 0.749 9.152 8.280 0.205 0.000 0.455 94 A N 2.726 125.601 122.820 0.092 0.000 2.293 94 A HA 0.391 nan 4.320 nan 0.000 0.312 94 A C -1.519 176.089 177.584 0.041 0.000 1.309 94 A CA -1.456 50.602 52.037 0.035 0.000 0.839 94 A CB 0.929 19.925 19.000 -0.007 0.000 1.155 94 A HN 0.973 9.068 8.150 0.085 0.107 0.501 95 D N 4.717 125.135 120.400 0.030 0.000 2.708 95 D HA -0.410 nan 4.640 nan 0.000 0.236 95 D C 0.252 176.569 176.300 0.028 0.000 1.146 95 D CA 1.619 55.628 54.000 0.015 0.000 0.662 95 D CB -1.511 39.290 40.800 0.001 0.000 1.059 95 D HN 0.930 9.315 8.370 0.025 0.000 0.428 96 G N -6.614 102.218 108.800 0.054 0.000 2.184 96 G HA2 -0.510 nan 3.960 nan 0.000 0.264 96 G HA3 -0.510 nan 3.960 nan 0.000 0.264 96 G C -0.954 174.042 174.900 0.159 0.000 0.975 96 G CA 0.307 45.440 45.100 0.055 0.000 0.642 96 G HN 0.456 8.777 8.290 0.066 0.009 0.536 97 K N 1.251 121.745 120.400 0.157 0.000 2.235 97 K HA 0.217 nan 4.320 nan 0.000 0.266 97 K C -1.014 175.641 176.600 0.092 0.000 0.980 97 K CA -1.731 54.634 56.287 0.129 0.000 0.849 97 K CB 1.361 33.899 32.500 0.063 0.000 1.098 97 K HN -0.199 7.925 8.250 0.117 0.196 0.445 98 M N 5.746 125.344 119.600 -0.004 0.000 2.292 98 M HA -0.054 nan 4.480 nan 0.000 0.342 98 M C 0.606 176.823 176.300 -0.139 0.000 1.538 98 M CA 0.943 56.038 55.300 -0.340 0.000 1.163 98 M CB 0.324 32.664 32.600 -0.432 0.000 1.823 98 M HN 0.697 9.030 8.290 0.071 0.000 0.462 99 V N 7.462 127.297 119.914 -0.131 0.000 2.332 99 V HA -0.623 nan 4.120 nan 0.000 0.248 99 V C 1.672 177.780 176.094 0.023 0.000 1.055 99 V CA 4.642 66.937 62.300 -0.009 0.000 1.038 99 V CB -0.787 31.029 31.823 -0.011 0.000 0.651 99 V HN 1.041 9.104 8.190 -0.211 0.000 0.450 100 N N -1.855 116.838 118.700 -0.011 0.000 2.061 100 N HA -0.407 nan 4.740 nan 0.000 0.193 100 N C 1.916 177.453 175.510 0.044 0.000 1.030 100 N CA 3.599 56.675 53.050 0.043 0.000 0.856 100 N CB -0.793 37.762 38.487 0.113 0.000 1.023 100 N HN -0.055 8.281 8.380 -0.073 0.000 0.424 101 E N 0.186 120.405 120.200 0.033 0.000 2.047 101 E HA -0.263 nan 4.350 nan 0.000 0.191 101 E C 1.547 178.160 176.600 0.022 0.000 0.987 101 E CA 2.507 58.924 56.400 0.028 0.000 0.799 101 E CB -0.324 29.421 29.700 0.075 0.000 0.752 101 E HN -0.615 7.747 8.360 0.003 0.000 0.449 102 A N 0.146 123.005 122.820 0.065 0.000 1.927 102 A HA -0.296 nan 4.320 nan 0.000 0.220 102 A C 2.661 180.261 177.584 0.025 0.000 1.185 102 A CA 3.178 55.292 52.037 0.129 0.000 0.639 102 A CB -0.799 18.363 19.000 0.270 0.000 0.820 102 A HN -0.105 8.082 8.150 0.061 0.000 0.451 103 L N -2.467 118.757 121.223 0.001 0.000 2.027 103 L HA -0.276 nan 4.340 nan 0.000 0.206 103 L C 2.210 178.986 176.870 -0.157 0.000 1.074 103 L CA 2.908 57.654 54.840 -0.158 0.000 0.745 103 L CB -0.505 41.532 42.059 -0.037 0.000 0.898 103 L HN -0.296 7.966 8.230 0.068 0.009 0.433 104 V N -0.686 119.192 119.914 -0.060 0.000 2.343 104 V HA -0.451 nan 4.120 nan 0.000 0.247 104 V C 2.988 179.066 176.094 -0.027 0.000 1.051 104 V CA 4.199 66.486 62.300 -0.021 0.000 1.036 104 V CB -0.698 31.127 31.823 0.003 0.000 0.654 104 V HN -0.559 7.615 8.190 -0.027 0.000 0.451 105 R N 0.458 120.925 120.500 -0.055 0.000 2.105 105 R HA -0.250 nan 4.340 nan 0.000 0.239 105 R C 1.815 178.074 176.300 -0.068 0.000 1.135 105 R CA 2.324 58.392 56.100 -0.053 0.000 0.967 105 R CB -0.426 29.852 30.300 -0.037 0.000 0.861 105 R HN 0.483 8.617 8.270 -0.052 0.105 0.442 106 Q N -4.934 114.772 119.800 -0.156 0.000 2.451 106 Q HA 0.031 nan 4.340 nan 0.000 0.206 106 Q C 0.770 176.654 176.000 -0.194 0.000 0.947 106 Q CA -0.314 55.357 55.803 -0.221 0.000 0.937 106 Q CB 0.379 28.815 28.738 -0.503 0.000 1.025 106 Q HN -0.622 7.424 8.270 -0.199 0.105 0.511 107 G N -2.569 106.159 108.800 -0.120 0.000 2.160 107 G HA2 -0.350 nan 3.960 nan 0.000 0.244 107 G HA3 -0.350 nan 3.960 nan 0.000 0.244 107 G C -0.501 174.171 174.900 -0.380 0.000 1.022 107 G CA 0.680 45.699 45.100 -0.134 0.000 0.741 107 G HN -0.150 7.900 8.290 -0.075 0.195 0.508 108 L N -2.352 118.678 121.223 -0.322 0.000 2.640 108 L HA 0.207 nan 4.340 nan 0.000 0.230 108 L C -1.821 174.923 176.870 -0.210 0.000 1.123 108 L CA -0.585 54.066 54.840 -0.314 0.000 0.900 108 L CB 0.124 41.982 42.059 -0.335 0.000 1.146 108 L HN -0.208 7.835 8.230 -0.276 0.021 0.484 109 A N -3.468 119.245 122.820 -0.178 0.000 2.604 109 A HA 0.293 nan 4.320 nan 0.000 0.295 109 A C -2.565 174.991 177.584 -0.046 0.000 1.067 109 A CA -0.669 51.310 52.037 -0.097 0.000 0.683 109 A CB 2.796 21.771 19.000 -0.042 0.000 1.281 109 A HN -0.820 7.157 8.150 -0.179 0.065 0.407 110 K N -0.859 119.528 120.400 -0.021 0.000 2.267 110 K HA 0.555 nan 4.320 nan 0.000 0.246 110 K C -0.699 175.928 176.600 0.045 0.000 0.954 110 K CA -1.968 54.361 56.287 0.070 0.000 0.824 110 K CB 2.755 35.272 32.500 0.029 0.000 1.167 110 K HN -0.219 8.008 8.250 -0.038 0.000 0.431 111 V N 2.597 122.549 119.914 0.064 0.000 2.479 111 V HA 0.015 nan 4.120 nan 0.000 0.281 111 V C -0.999 175.071 176.094 -0.041 0.000 1.031 111 V CA 0.909 63.223 62.300 0.024 0.000 1.038 111 V CB -1.433 30.404 31.823 0.024 0.000 0.981 111 V HN 0.108 8.732 8.190 0.111 -0.368 0.478 112 A N 7.250 130.022 122.820 -0.081 0.000 2.583 112 A HA 0.381 nan 4.320 nan 0.000 0.289 112 A C -2.255 175.194 177.584 -0.225 0.000 1.151 112 A CA -0.406 51.474 52.037 -0.263 0.000 0.695 112 A CB 2.739 21.463 19.000 -0.459 0.000 1.290 112 A HN -0.205 7.809 8.150 -0.018 0.125 0.419 113 Y N -5.599 114.541 120.300 -0.266 0.000 3.037 113 Y HA -0.285 nan 4.550 nan 0.000 0.204 113 Y C -0.840 174.599 175.900 -0.768 0.000 1.275 113 Y CA -0.313 57.407 58.100 -0.633 0.000 1.066 113 Y CB -2.844 35.391 38.460 -0.375 0.000 1.305 113 Y HN 0.015 7.810 8.280 -0.809 0.000 0.499 114 V N 0.358 120.019 119.914 -0.422 0.000 2.326 114 V HA -0.095 nan 4.120 nan 0.000 0.249 114 V C -0.377 175.622 176.094 -0.158 0.000 1.114 114 V CA -0.594 61.582 62.300 -0.205 0.000 1.028 114 V CB -2.015 29.765 31.823 -0.071 0.000 1.170 114 V HN -0.472 7.501 8.190 -0.362 0.000 0.494 115 Y N 7.876 128.233 120.300 0.095 0.000 2.342 115 Y HA 0.184 nan 4.550 nan 0.000 0.338 115 Y C -0.829 175.106 175.900 0.059 0.000 0.965 115 Y CA -2.403 55.740 58.100 0.072 0.000 1.159 115 Y CB 1.144 39.645 38.460 0.069 0.000 1.157 115 Y HN -0.367 7.902 8.280 -0.017 0.000 0.486 116 K N 5.271 125.790 120.400 0.199 0.000 2.168 116 K HA 0.245 nan 4.320 nan 0.000 0.258 116 K C -1.652 175.013 176.600 0.109 0.000 1.010 116 K CA -1.897 54.467 56.287 0.128 0.000 0.929 116 K CB -0.640 31.916 32.500 0.093 0.000 0.998 116 K HN 0.454 8.826 8.250 0.204 0.000 0.479 117 P HA 0.054 nan 4.420 nan 0.000 0.255 117 P C -1.163 176.193 177.300 0.092 0.000 1.301 117 P CA 0.020 63.166 63.100 0.078 0.000 0.817 117 P CB 0.062 31.797 31.700 0.059 0.000 1.259 118 N N 3.447 122.215 118.700 0.113 0.000 3.245 118 N HA -0.023 nan 4.740 nan 0.000 0.296 118 N C -1.586 174.005 175.510 0.135 0.000 1.254 118 N CA -0.150 52.971 53.050 0.119 0.000 1.190 118 N CB -1.621 36.934 38.487 0.114 0.000 1.460 118 N HN -0.252 8.118 8.380 0.128 0.088 0.538 119 N N -1.792 116.989 118.700 0.135 0.000 2.286 119 N HA 0.132 nan 4.740 nan 0.000 0.245 119 N C 1.123 176.706 175.510 0.122 0.000 1.363 119 N CA -0.452 52.684 53.050 0.144 0.000 0.822 119 N CB 0.236 38.785 38.487 0.104 0.000 1.345 119 N HN -0.395 8.000 8.380 0.114 0.054 0.494 120 T N 3.746 118.348 114.554 0.080 0.000 2.685 120 T HA -0.282 nan 4.350 nan 0.000 0.268 120 T C 0.910 175.549 174.700 -0.101 0.000 1.034 120 T CA 4.805 66.862 62.100 -0.072 0.000 1.149 120 T CB -0.274 68.460 68.868 -0.222 0.000 0.860 120 T HN -0.021 8.555 8.240 0.122 -0.264 0.449 121 H N -1.749 117.342 119.070 0.036 0.000 2.505 121 H HA 0.434 nan 4.556 nan 0.000 0.289 121 H C 0.297 175.676 175.328 0.085 0.000 1.052 121 H CA -2.630 53.391 56.048 -0.044 0.000 1.156 121 H CB -0.753 28.801 29.762 -0.345 0.000 1.507 121 H HN -0.577 7.715 8.280 0.047 0.017 0.548 122 E N 1.351 121.668 120.200 0.195 0.000 2.070 122 E HA -0.479 nan 4.350 nan 0.000 0.197 122 E C 1.638 178.302 176.600 0.108 0.000 1.004 122 E CA 4.136 60.622 56.400 0.144 0.000 0.805 122 E CB -0.061 29.700 29.700 0.101 0.000 0.744 122 E HN -0.202 8.076 8.360 0.161 0.179 0.451 123 Q N -2.888 116.974 119.800 0.103 0.000 2.124 123 Q HA -0.296 nan 4.340 nan 0.000 0.202 123 Q C 2.376 178.420 176.000 0.073 0.000 0.977 123 Q CA 2.933 58.779 55.803 0.072 0.000 0.850 123 Q CB -1.164 27.613 28.738 0.064 0.000 0.901 123 Q HN 0.314 8.652 8.270 0.112 0.000 0.429 124 H N 1.032 120.116 119.070 0.024 0.000 2.321 124 H HA -0.209 nan 4.556 nan 0.000 0.300 124 H C 2.274 177.595 175.328 -0.010 0.000 1.087 124 H CA 3.313 59.357 56.048 -0.007 0.000 1.319 124 H CB -0.304 29.433 29.762 -0.042 0.000 1.379 124 H HN -0.180 8.238 8.280 0.229 0.000 0.501 125 L N -2.176 119.036 121.223 -0.019 0.000 2.093 125 L HA -0.380 nan 4.340 nan 0.000 0.208 125 L C 2.325 179.150 176.870 -0.075 0.000 1.085 125 L CA 2.966 57.771 54.840 -0.059 0.000 0.755 125 L CB -0.511 41.591 42.059 0.072 0.000 0.904 125 L HN -0.201 8.112 8.230 0.138 0.000 0.435 126 R N -1.331 119.144 120.500 -0.042 0.000 2.092 126 R HA -0.352 nan 4.340 nan 0.000 0.231 126 R C 2.222 178.463 176.300 -0.097 0.000 1.119 126 R CA 3.849 59.915 56.100 -0.056 0.000 0.970 126 R CB -0.235 30.046 30.300 -0.033 0.000 0.864 126 R HN 0.177 8.366 8.270 -0.004 0.079 0.440 127 K N -0.317 120.015 120.400 -0.113 0.000 2.148 127 K HA -0.293 nan 4.320 nan 0.000 0.204 127 K C 2.227 178.736 176.600 -0.152 0.000 1.050 127 K CA 3.184 59.397 56.287 -0.124 0.000 0.942 127 K CB -0.653 31.784 32.500 -0.106 0.000 0.724 127 K HN -0.041 8.146 8.250 -0.104 0.000 0.446 128 S N 1.361 116.943 115.700 -0.197 0.000 2.371 128 S HA -0.316 nan 4.470 nan 0.000 0.224 128 S C 1.709 176.240 174.600 -0.116 0.000 1.029 128 S CA 3.402 61.501 58.200 -0.170 0.000 0.978 128 S CB -0.173 62.903 63.200 -0.207 0.000 0.833 128 S HN -0.487 7.588 8.310 -0.243 0.088 0.466 129 E N 2.188 122.327 120.200 -0.102 0.000 2.110 129 E HA -0.325 nan 4.350 nan 0.000 0.193 129 E C 1.923 178.381 176.600 -0.237 0.000 0.988 129 E CA 2.928 59.277 56.400 -0.085 0.000 0.804 129 E CB 0.021 29.696 29.700 -0.041 0.000 0.745 129 E HN -0.288 8.009 8.360 -0.105 0.000 0.458 130 A N -1.170 121.517 122.820 -0.223 0.000 1.902 130 A HA -0.290 nan 4.320 nan 0.000 0.217 130 A C 2.263 179.711 177.584 -0.225 0.000 1.181 130 A CA 3.227 55.111 52.037 -0.256 0.000 0.623 130 A CB -0.895 17.997 19.000 -0.179 0.000 0.818 130 A HN -0.059 7.988 8.150 -0.172 0.000 0.443 131 Q N -0.514 119.190 119.800 -0.160 0.000 2.119 131 Q HA -0.284 nan 4.340 nan 0.000 0.201 131 Q C 2.247 178.181 176.000 -0.109 0.000 0.972 131 Q CA 2.204 57.936 55.803 -0.118 0.000 0.847 131 Q CB -0.617 28.067 28.738 -0.089 0.000 0.903 131 Q HN -0.380 7.720 8.270 -0.148 0.082 0.433 132 A N -0.319 122.438 122.820 -0.105 0.000 1.902 132 A HA -0.318 nan 4.320 nan 0.000 0.217 132 A C 2.134 179.676 177.584 -0.071 0.000 1.181 132 A CA 3.273 55.297 52.037 -0.022 0.000 0.623 132 A CB -0.685 18.377 19.000 0.103 0.000 0.818 132 A HN -0.141 7.865 8.150 -0.114 0.076 0.443 133 K N -1.434 118.711 120.400 -0.425 0.000 2.026 133 K HA -0.340 nan 4.320 nan 0.000 0.208 133 K C 2.961 179.423 176.600 -0.229 0.000 1.048 133 K CA 3.260 59.193 56.287 -0.589 0.000 0.929 133 K CB -0.204 31.706 32.500 -0.984 0.000 0.713 133 K HN -0.063 7.885 8.250 -0.503 0.000 0.439 134 K N 0.690 120.967 120.400 -0.204 0.000 2.074 134 K HA -0.324 nan 4.320 nan 0.000 0.209 134 K C 2.477 179.037 176.600 -0.066 0.000 1.048 134 K CA 3.065 59.279 56.287 -0.121 0.000 0.926 134 K CB 0.019 32.452 32.500 -0.111 0.000 0.713 134 K HN 0.121 8.112 8.250 -0.252 0.107 0.444 135 E N -4.212 115.958 120.200 -0.050 0.000 2.489 135 E HA -0.087 nan 4.350 nan 0.000 0.193 135 E C -0.921 175.687 176.600 0.014 0.000 1.057 135 E CA -0.127 56.264 56.400 -0.016 0.000 0.866 135 E CB 0.110 29.802 29.700 -0.013 0.000 0.916 135 E HN -0.429 7.792 8.360 -0.069 0.098 0.500 136 K N -3.991 116.429 120.400 0.034 0.000 3.077 136 K HA -0.398 nan 4.320 nan 0.000 0.264 136 K C -0.373 176.285 176.600 0.096 0.000 1.008 136 K CA 0.374 56.715 56.287 0.091 0.000 0.740 136 K CB -3.112 29.423 32.500 0.057 0.000 1.273 136 K HN 0.021 8.036 8.250 -0.000 0.235 0.477 137 L N -1.860 119.430 121.223 0.113 0.000 2.331 137 L HA 0.051 nan 4.340 nan 0.000 0.278 137 L C 1.115 177.917 176.870 -0.114 0.000 1.106 137 L CA 0.332 55.185 54.840 0.020 0.000 0.824 137 L CB 0.248 42.310 42.059 0.006 0.000 1.142 137 L HN -0.026 8.297 8.230 0.154 0.000 0.443 138 N N 2.516 121.078 118.700 -0.229 0.000 1.742 138 N HA -0.574 nan 4.740 nan 0.000 0.145 138 N C 2.435 177.384 175.510 -0.935 0.000 0.356 138 N CA 3.343 56.004 53.050 -0.649 0.000 1.291 138 N CB -1.298 36.680 38.487 -0.850 0.000 1.350 138 N HN 0.503 8.815 8.380 -0.114 0.000 0.415 139 I N 1.165 121.036 120.570 -1.164 0.000 2.248 139 I HA -0.406 nan 4.170 nan 0.000 0.248 139 I C 1.160 176.818 176.117 -0.764 0.000 1.107 139 I CA 3.391 64.080 61.300 -1.018 0.000 1.373 139 I CB 0.144 37.418 38.000 -1.210 0.000 1.055 139 I HN 0.009 7.572 8.210 -1.079 0.000 0.418 140 W N -2.976 118.210 121.300 -0.189 0.000 3.353 140 W HA -0.024 nan 4.660 nan 0.000 0.304 140 W C -0.220 176.258 176.519 -0.068 0.000 1.273 140 W CA -1.168 56.114 57.345 -0.104 0.000 1.773 140 W CB 0.107 29.505 29.460 -0.103 0.000 1.095 140 W HN 0.060 7.814 8.180 -0.534 0.106 0.676 141 S N 0.000 115.740 115.700 0.066 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.246 58.200 0.076 0.000 1.107 141 S CB 0.000 63.238 63.200 0.063 0.000 0.593 141 S HN 0.000 8.080 8.310 -0.060 0.194 0.517