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 3ljd_1_B DATA FIRST_RESID 3 DATA SEQUENCE MHVKERYKNF LNQHVGPDMS VQRcNSEIGP NNRKITLSGT DNGcKPVNTF DATA SEQUENCE ILANKRLIKT VcGRAGSPQG NMVRSNQPFP VVKcVLNNGE RHPYcEYRGT DATA SEQUENCE RSTRYIVLKc EEGWPVHYHE DEVNVG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.271 176.300 -0.049 0.000 1.140 3 M CA 0.000 55.320 55.300 0.033 0.000 0.988 3 M CB 0.000 nan 32.600 nan 0.000 1.302 4 H N 1.561 120.640 119.070 0.015 0.000 2.821 4 H HA 0.557 5.113 4.556 -0.000 0.000 0.262 4 H C 1.261 176.596 175.328 0.011 0.000 1.402 4 H CA 0.287 56.340 56.048 0.008 0.000 1.293 4 H CB 0.522 30.288 29.762 0.006 0.000 1.533 4 H HN 0.577 nan 8.280 nan 0.000 0.528 5 V N 2.557 122.505 119.914 0.056 0.000 2.287 5 V HA -0.313 3.807 4.120 0.000 0.000 0.248 5 V C 1.947 178.041 176.094 -0.000 0.000 1.053 5 V CA 1.875 64.198 62.300 0.039 0.000 1.027 5 V CB -0.222 31.608 31.823 0.012 0.000 0.646 5 V HN 0.682 nan 8.190 nan 0.000 0.447 6 K N -0.041 120.325 120.400 -0.056 0.000 2.097 6 K HA -0.209 4.111 4.320 0.000 0.000 0.206 6 K C 2.134 178.741 176.600 0.011 0.000 1.049 6 K CA 1.750 57.978 56.287 -0.099 0.000 0.933 6 K CB -0.211 32.222 32.500 -0.111 0.000 0.717 6 K HN 0.457 nan 8.250 nan 0.000 0.442 7 E N 0.494 120.724 120.200 0.050 0.000 2.107 7 E HA -0.057 4.293 4.350 0.000 0.000 0.191 7 E C 1.899 178.536 176.600 0.062 0.000 0.982 7 E CA 0.896 57.322 56.400 0.044 0.000 0.809 7 E CB 0.115 29.839 29.700 0.041 0.000 0.756 7 E HN 0.168 nan 8.360 nan 0.000 0.459 8 R N -0.693 119.870 120.500 0.106 0.000 2.115 8 R HA -0.121 4.219 4.340 0.000 0.000 0.230 8 R C 2.064 178.475 176.300 0.185 0.000 1.111 8 R CA 1.169 57.354 56.100 0.142 0.000 0.976 8 R CB -0.293 30.103 30.300 0.160 0.000 0.870 8 R HN 0.245 nan 8.270 nan 0.000 0.445 9 Y N 1.848 122.176 120.300 0.046 0.000 2.200 9 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 9 Y C 2.165 178.132 175.900 0.112 0.000 1.137 9 Y CA 1.481 59.625 58.100 0.073 0.000 1.163 9 Y CB -0.046 38.349 38.460 -0.107 0.000 0.988 9 Y HN -0.229 nan 8.280 nan 0.000 0.518 10 K N 0.844 121.166 120.400 -0.129 0.000 2.097 10 K HA -0.200 4.120 4.320 0.000 0.000 0.206 10 K C 1.888 178.407 176.600 -0.136 0.000 1.049 10 K CA 1.853 58.024 56.287 -0.195 0.000 0.933 10 K CB -0.648 31.807 32.500 -0.075 0.000 0.717 10 K HN 0.355 nan 8.250 nan 0.000 0.442 11 N N -0.688 117.987 118.700 -0.042 0.000 2.244 11 N HA -0.117 4.623 4.740 0.000 0.000 0.183 11 N C 1.454 176.950 175.510 -0.023 0.000 1.016 11 N CA 1.043 54.074 53.050 -0.031 0.000 0.866 11 N CB -0.247 38.254 38.487 0.023 0.000 0.980 11 N HN 0.261 nan 8.380 nan 0.000 0.430 12 F N 0.762 120.665 119.950 -0.078 0.000 2.146 12 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 12 F C 1.784 177.528 175.800 -0.094 0.000 1.096 12 F CA 1.038 59.044 58.000 0.010 0.000 1.275 12 F CB -0.151 38.904 39.000 0.091 0.000 1.008 12 F HN 0.017 nan 8.300 nan 0.000 0.480 13 L N 0.191 121.364 121.223 -0.084 0.000 2.012 13 L HA -0.273 4.067 4.340 0.000 0.000 0.210 13 L C 2.246 179.007 176.870 -0.181 0.000 1.073 13 L CA 1.905 56.655 54.840 -0.150 0.000 0.748 13 L CB -0.991 40.931 42.059 -0.227 0.000 0.891 13 L HN 0.236 nan 8.230 nan 0.000 0.431 14 N N -0.143 118.448 118.700 -0.182 0.000 2.188 14 N HA -0.190 4.550 4.740 0.000 0.000 0.184 14 N C 1.883 177.242 175.510 -0.252 0.000 1.018 14 N CA 1.311 54.265 53.050 -0.161 0.000 0.858 14 N CB 0.076 38.482 38.487 -0.134 0.000 0.989 14 N HN 0.327 nan 8.380 nan 0.000 0.426 15 Q N -1.838 117.680 119.800 -0.470 0.000 2.269 15 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 15 Q C 0.589 175.831 176.000 -1.263 0.000 0.946 15 Q CA 0.810 56.099 55.803 -0.857 0.000 0.877 15 Q CB 0.307 28.368 28.738 -1.129 0.000 0.963 15 Q HN 0.583 nan 8.270 nan 0.000 0.472 16 H N -1.594 117.056 119.070 -0.699 0.000 3.233 16 H HA 0.258 4.814 4.556 -0.000 0.000 0.263 16 H C -0.556 174.499 175.328 -0.455 0.000 1.168 16 H CA 0.055 55.610 56.048 -0.823 0.000 1.159 16 H CB 1.197 30.194 29.762 -1.276 0.000 1.593 16 H HN -0.111 nan 8.280 nan 0.000 0.580 17 V N 1.303 121.129 119.914 -0.148 0.000 2.328 17 V HA 0.582 4.702 4.120 0.000 0.000 0.278 17 V C 0.542 176.698 176.094 0.103 0.000 1.021 17 V CA -0.469 61.842 62.300 0.019 0.000 0.838 17 V CB 1.436 33.289 31.823 0.051 0.000 0.999 17 V HN 0.450 nan 8.190 nan 0.000 0.447 18 G N 6.033 114.910 108.800 0.128 0.000 4.142 18 G HA2 0.404 4.364 3.960 0.000 0.000 0.310 18 G HA3 0.404 4.364 3.960 0.000 0.000 0.310 18 G C -1.952 172.961 174.900 0.021 0.000 1.384 18 G CA -0.935 44.196 45.100 0.052 0.000 0.838 18 G HN 0.585 nan 8.290 nan 0.000 0.512 19 P HA -0.091 nan 4.420 nan 0.000 0.218 19 P C 0.837 178.140 177.300 0.005 0.000 1.146 19 P CA 1.405 64.527 63.100 0.036 0.000 0.813 19 P CB 0.397 32.123 31.700 0.043 0.000 0.778 20 D N -3.389 116.992 120.400 -0.032 0.000 2.720 20 D HA 0.077 4.717 4.640 0.000 0.000 0.285 20 D C 0.283 176.529 176.300 -0.091 0.000 1.359 20 D CA -0.247 53.724 54.000 -0.048 0.000 0.818 20 D CB -0.461 40.313 40.800 -0.043 0.000 1.108 20 D HN -0.074 nan 8.370 nan 0.000 0.474 21 M N 1.165 120.692 119.600 -0.120 0.000 2.202 21 M HA 0.341 4.821 4.480 0.000 0.000 0.316 21 M C 0.496 176.718 176.300 -0.131 0.000 1.138 21 M CA 0.030 55.207 55.300 -0.205 0.000 1.151 21 M CB 1.365 33.747 32.600 -0.364 0.000 1.422 21 M HN 0.279 nan 8.290 nan 0.000 0.471 22 S N -0.310 115.301 115.700 -0.148 0.000 2.607 22 S HA 0.475 4.945 4.470 0.000 0.000 0.273 22 S C 0.575 175.130 174.600 -0.075 0.000 1.148 22 S CA -0.437 57.713 58.200 -0.082 0.000 0.833 22 S CB 1.000 64.162 63.200 -0.064 0.000 1.130 22 S HN 0.584 nan 8.310 nan 0.000 0.470 23 V N -0.912 118.984 119.914 -0.031 0.000 2.490 23 V HA -0.117 4.003 4.120 0.000 0.000 0.250 23 V C 1.859 177.946 176.094 -0.012 0.000 1.061 23 V CA 1.745 64.040 62.300 -0.008 0.000 1.064 23 V CB -1.527 30.304 31.823 0.014 0.000 0.670 23 V HN 0.804 nan 8.190 nan 0.000 0.461 24 Q N 0.413 120.199 119.800 -0.023 0.000 2.436 24 Q HA 0.110 4.450 4.340 0.000 0.000 0.209 24 Q C 2.122 178.102 176.000 -0.034 0.000 0.965 24 Q CA 1.012 56.804 55.803 -0.017 0.000 0.910 24 Q CB -0.305 28.421 28.738 -0.019 0.000 0.980 24 Q HN 0.667 nan 8.270 nan 0.000 0.491 25 R N -1.419 119.036 120.500 -0.075 0.000 2.393 25 R HA 0.192 4.532 4.340 0.000 0.000 0.244 25 R C 1.232 177.452 176.300 -0.135 0.000 0.920 25 R CA -0.146 55.885 56.100 -0.114 0.000 1.076 25 R CB 0.031 30.223 30.300 -0.179 0.000 1.119 25 R HN 0.231 nan 8.270 nan 0.000 0.524 26 c N 1.185 119.740 118.600 -0.076 0.000 2.413 26 c HA -0.106 4.464 4.570 0.000 0.000 0.276 26 c C 2.198 176.283 174.090 -0.008 0.000 1.236 26 c CA 0.918 57.213 56.329 -0.056 0.000 1.735 26 c CB -0.607 41.920 42.510 0.029 0.000 2.031 26 c HN 0.556 nan 8.230 nan 0.000 0.474 27 N N 1.249 120.001 118.700 0.086 0.000 2.106 27 N HA -0.097 4.643 4.740 0.000 0.000 0.188 27 N C 1.999 177.557 175.510 0.080 0.000 1.029 27 N CA 1.918 55.062 53.050 0.157 0.000 0.848 27 N CB -0.770 37.801 38.487 0.140 0.000 1.007 27 N HN 0.682 nan 8.380 nan 0.000 0.423 28 S N 0.625 116.336 115.700 0.019 0.000 2.382 28 S HA -0.097 4.373 4.470 0.000 0.000 0.228 28 S C 1.934 176.513 174.600 -0.034 0.000 1.027 28 S CA 1.083 59.278 58.200 -0.008 0.000 0.991 28 S CB -0.217 62.965 63.200 -0.030 0.000 0.823 28 S HN 0.182 nan 8.310 nan 0.000 0.469 29 E N 1.392 121.540 120.200 -0.087 0.000 2.112 29 E HA 0.161 4.511 4.350 0.000 0.000 0.190 29 E C 1.762 178.350 176.600 -0.020 0.000 0.979 29 E CA 0.851 57.176 56.400 -0.126 0.000 0.814 29 E CB -0.437 29.053 29.700 -0.349 0.000 0.762 29 E HN 0.669 nan 8.360 nan 0.000 0.460 30 I N 0.171 120.757 120.570 0.027 0.000 2.546 30 I HA -0.018 4.152 4.170 0.000 0.000 0.255 30 I C 1.511 177.706 176.117 0.131 0.000 1.163 30 I CA 0.485 61.832 61.300 0.078 0.000 1.457 30 I CB -0.418 37.552 38.000 -0.050 0.000 1.092 30 I HN 0.079 nan 8.210 nan 0.000 0.434 31 G N 1.211 110.081 108.800 0.117 0.000 2.653 31 G HA2 0.076 4.036 3.960 0.000 0.000 0.265 31 G HA3 0.076 4.036 3.960 0.000 0.000 0.265 31 G C -1.647 173.221 174.900 -0.053 0.000 1.237 31 G CA -0.549 44.623 45.100 0.121 0.000 0.946 31 G HN 0.058 nan 8.290 nan 0.000 0.522 32 P HA -0.037 nan 4.420 nan 0.000 0.234 32 P C 0.622 177.862 177.300 -0.100 0.000 1.167 32 P CA 0.594 63.590 63.100 -0.174 0.000 0.763 32 P CB 0.288 31.873 31.700 -0.192 0.000 0.835 33 N N -0.590 118.073 118.700 -0.061 0.000 2.398 33 N HA 0.044 4.784 4.740 0.000 0.000 0.188 33 N C 0.955 176.435 175.510 -0.051 0.000 1.122 33 N CA 0.283 53.304 53.050 -0.049 0.000 0.866 33 N CB 0.116 38.583 38.487 -0.033 0.000 0.970 33 N HN 0.286 nan 8.380 nan 0.000 0.462 34 N N 0.085 118.750 118.700 -0.058 0.000 2.719 34 N HA 0.202 4.942 4.740 0.000 0.000 0.133 34 N C 0.966 176.437 175.510 -0.064 0.000 1.637 34 N CA -0.276 52.738 53.050 -0.059 0.000 1.184 34 N CB 0.536 38.986 38.487 -0.061 0.000 0.995 34 N HN -0.091 nan 8.380 nan 0.000 0.423 35 R N 1.454 121.922 120.500 -0.053 0.000 2.275 35 R HA 0.195 4.535 4.340 0.000 0.000 0.199 35 R C -0.257 175.992 176.300 -0.085 0.000 0.989 35 R CA 0.227 56.294 56.100 -0.054 0.000 1.016 35 R CB 0.103 30.396 30.300 -0.011 0.000 0.918 35 R HN 0.358 nan 8.270 nan 0.000 0.473 36 K N 1.093 121.420 120.400 -0.121 0.000 3.156 36 K HA -0.182 4.138 4.320 0.000 0.000 0.266 36 K C -0.549 175.959 176.600 -0.155 0.000 0.966 36 K CA 0.592 56.732 56.287 -0.246 0.000 0.719 36 K CB -1.751 30.605 32.500 -0.239 0.000 1.333 36 K HN 0.315 nan 8.250 nan 0.000 0.468 37 I N 1.707 122.256 120.570 -0.036 0.000 2.533 37 I HA -0.018 4.152 4.170 0.000 0.000 0.284 37 I C 1.188 177.404 176.117 0.166 0.000 1.109 37 I CA 0.490 61.787 61.300 -0.006 0.000 1.412 37 I CB 0.695 38.645 38.000 -0.083 0.000 1.396 37 I HN 0.241 nan 8.210 nan 0.000 0.543 38 T N 4.517 119.127 114.554 0.094 0.000 2.893 38 T HA 0.483 4.833 4.350 0.000 0.000 0.291 38 T C -0.550 174.188 174.700 0.063 0.000 1.028 38 T CA -0.958 61.229 62.100 0.146 0.000 0.995 38 T CB 1.714 70.652 68.868 0.117 0.000 1.051 38 T HN 0.311 nan 8.240 nan 0.000 0.470 39 L N 2.770 124.030 121.223 0.061 0.000 2.455 39 L HA 0.430 4.770 4.340 0.000 0.000 0.272 39 L C 0.748 177.640 176.870 0.037 0.000 1.174 39 L CA 0.489 55.353 54.840 0.040 0.000 0.869 39 L CB 0.540 42.617 42.059 0.031 0.000 1.130 39 L HN 0.947 nan 8.230 nan 0.000 0.474 40 S N 3.722 119.445 115.700 0.039 0.000 2.558 40 S HA 0.393 4.864 4.470 0.000 0.000 0.288 40 S C 1.212 175.830 174.600 0.031 0.000 1.318 40 S CA 0.535 58.758 58.200 0.038 0.000 1.056 40 S CB -0.092 63.140 63.200 0.053 0.000 0.853 40 S HN 1.619 nan 8.310 nan 0.000 0.505 41 G N 2.367 111.181 108.800 0.024 0.000 2.179 41 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 41 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 41 G C 0.213 175.124 174.900 0.018 0.000 0.977 41 G CA 0.707 45.818 45.100 0.019 0.000 0.641 41 G HN 1.544 nan 8.290 nan 0.000 0.533 42 T N -2.710 111.856 114.554 0.021 0.000 2.906 42 T HA 0.619 4.969 4.350 0.000 0.000 0.295 42 T C 0.567 175.281 174.700 0.024 0.000 1.075 42 T CA 0.370 62.483 62.100 0.022 0.000 1.005 42 T CB 2.151 71.035 68.868 0.027 0.000 1.136 42 T HN 0.271 nan 8.240 nan 0.000 0.498 43 D N 0.111 120.525 120.400 0.023 0.000 2.360 43 D HA 0.000 4.640 4.640 0.000 0.000 0.210 43 D C 0.650 176.976 176.300 0.043 0.000 1.047 43 D CA 0.081 54.094 54.000 0.021 0.000 0.854 43 D CB 0.038 40.843 40.800 0.008 0.000 0.936 43 D HN 0.634 nan 8.370 nan 0.000 0.514 44 N N 0.050 118.789 118.700 0.066 0.000 2.039 44 N HA 0.089 4.829 4.740 0.000 0.000 0.228 44 N C 0.471 176.051 175.510 0.117 0.000 1.369 44 N CA -0.300 52.821 53.050 0.119 0.000 0.806 44 N CB -0.012 38.515 38.487 0.065 0.000 1.190 44 N HN 0.038 nan 8.380 nan 0.000 0.506 45 G N 0.426 109.266 108.800 0.066 0.000 2.476 45 G HA2 0.416 4.376 3.960 0.000 0.000 0.269 45 G HA3 0.416 4.376 3.960 0.000 0.000 0.269 45 G C -0.289 174.574 174.900 -0.061 0.000 1.195 45 G CA -0.314 44.786 45.100 -0.000 0.000 0.843 45 G HN 0.310 nan 8.290 nan 0.000 0.545 46 c N 1.467 119.994 118.600 -0.122 0.000 2.499 46 c HA 0.308 4.878 4.570 0.000 0.000 0.386 46 c C 0.981 175.074 174.090 0.006 0.000 1.293 46 c CA -0.739 55.519 56.329 -0.119 0.000 1.884 46 c CB -0.416 42.008 42.510 -0.144 0.000 2.509 46 c HN 0.630 nan 8.230 nan 0.000 0.566 47 K N 4.399 124.847 120.400 0.079 0.000 2.355 47 K HA 0.109 4.429 4.320 0.000 0.000 0.270 47 K C -1.250 175.433 176.600 0.138 0.000 1.003 47 K CA -0.600 55.737 56.287 0.085 0.000 0.957 47 K CB 0.750 33.281 32.500 0.052 0.000 0.939 47 K HN 0.503 nan 8.250 nan 0.000 0.482 48 P HA -0.055 nan 4.420 nan 0.000 0.224 48 P C -0.003 177.379 177.300 0.137 0.000 1.157 48 P CA 0.682 63.830 63.100 0.080 0.000 0.799 48 P CB 0.462 32.185 31.700 0.037 0.000 0.809 49 V N -0.472 119.508 119.914 0.109 0.000 2.969 49 V HA 0.620 4.740 4.120 0.000 0.000 0.304 49 V C -2.095 173.985 176.094 -0.022 0.000 1.192 49 V CA -0.818 61.530 62.300 0.080 0.000 0.962 49 V CB 2.277 34.127 31.823 0.046 0.000 1.045 49 V HN -0.048 nan 8.190 nan 0.000 0.428 50 N N 2.505 121.129 118.700 -0.127 0.000 2.519 50 N HA 0.585 5.325 4.740 0.000 0.000 0.291 50 N C -1.214 174.050 175.510 -0.409 0.000 1.107 50 N CA -0.249 52.611 53.050 -0.316 0.000 0.904 50 N CB 2.307 40.500 38.487 -0.491 0.000 1.500 50 N HN 0.698 nan 8.380 nan 0.000 0.510 51 T N 3.256 117.551 114.554 -0.432 0.000 2.799 51 T HA 0.413 4.763 4.350 0.000 0.000 0.286 51 T C -0.713 173.624 174.700 -0.606 0.000 0.973 51 T CA -0.011 61.818 62.100 -0.452 0.000 1.035 51 T CB 0.085 68.637 68.868 -0.526 0.000 0.932 51 T HN 0.244 nan 8.240 nan 0.000 0.469 52 F N 2.700 122.502 119.950 -0.246 0.000 2.410 52 F HA 0.487 5.014 4.527 0.000 0.000 0.349 52 F C 0.560 176.263 175.800 -0.162 0.000 1.117 52 F CA -1.062 56.808 58.000 -0.217 0.000 1.104 52 F CB 0.634 39.532 39.000 -0.170 0.000 1.122 52 F HN 0.366 nan 8.300 nan 0.000 0.483 53 I N 4.693 125.268 120.570 0.009 0.000 2.371 53 I HA 0.085 4.255 4.170 0.000 0.000 0.290 53 I C -0.406 175.793 176.117 0.137 0.000 1.028 53 I CA -0.578 60.766 61.300 0.074 0.000 1.345 53 I CB 0.787 38.818 38.000 0.052 0.000 1.407 53 I HN 0.314 nan 8.210 nan 0.000 0.501 54 L N 7.514 128.828 121.223 0.153 0.000 2.480 54 L HA 0.473 4.813 4.340 0.000 0.000 0.243 54 L C 0.411 177.371 176.870 0.151 0.000 1.315 54 L CA 0.236 55.147 54.840 0.119 0.000 1.231 54 L CB -1.266 40.842 42.059 0.080 0.000 1.444 54 L HN 0.720 nan 8.230 nan 0.000 0.409 55 A N 1.105 124.032 122.820 0.178 0.000 2.610 55 A HA 0.553 4.873 4.320 0.000 0.000 0.291 55 A C -0.530 177.162 177.584 0.180 0.000 1.086 55 A CA -0.870 51.292 52.037 0.208 0.000 0.677 55 A CB 0.831 20.076 19.000 0.407 0.000 1.278 55 A HN 0.307 nan 8.150 nan 0.000 0.414 56 N N 0.118 118.917 118.700 0.165 0.000 2.479 56 N HA 0.119 4.859 4.740 0.000 0.000 0.257 56 N C 1.324 176.947 175.510 0.189 0.000 1.232 56 N CA 0.531 53.670 53.050 0.148 0.000 0.920 56 N CB 0.747 39.306 38.487 0.119 0.000 1.105 56 N HN 0.660 nan 8.380 nan 0.000 0.444 57 K N 2.583 123.098 120.400 0.192 0.000 2.152 57 K HA -0.171 4.149 4.320 0.000 0.000 0.206 57 K C 1.239 177.982 176.600 0.239 0.000 1.048 57 K CA 1.126 57.565 56.287 0.254 0.000 0.933 57 K CB -0.043 32.633 32.500 0.295 0.000 0.721 57 K HN 0.501 nan 8.250 nan 0.000 0.447 58 R N 0.418 121.025 120.500 0.179 0.000 2.090 58 R HA -0.025 4.315 4.340 0.000 0.000 0.228 58 R C 2.420 178.794 176.300 0.123 0.000 1.110 58 R CA 0.977 57.154 56.100 0.127 0.000 0.973 58 R CB -0.398 29.957 30.300 0.091 0.000 0.869 58 R HN 0.167 nan 8.270 nan 0.000 0.440 59 L N 1.118 122.438 121.223 0.162 0.000 2.056 59 L HA -0.104 4.236 4.340 0.000 0.000 0.207 59 L C 1.968 179.003 176.870 0.275 0.000 1.078 59 L CA 1.589 56.552 54.840 0.206 0.000 0.749 59 L CB -0.134 42.059 42.059 0.224 0.000 0.901 59 L HN 0.090 nan 8.230 nan 0.000 0.433 60 I N -0.526 120.199 120.570 0.258 0.000 2.226 60 I HA -0.309 3.861 4.170 0.000 0.000 0.245 60 I C 2.511 178.684 176.117 0.095 0.000 1.100 60 I CA 1.433 62.822 61.300 0.148 0.000 1.374 60 I CB -0.418 37.697 38.000 0.191 0.000 1.057 60 I HN 0.275 nan 8.210 nan 0.000 0.413 61 K N 0.826 121.290 120.400 0.106 0.000 2.147 61 K HA -0.200 4.120 4.320 0.000 0.000 0.205 61 K C 2.054 178.632 176.600 -0.036 0.000 1.049 61 K CA 1.896 58.187 56.287 0.006 0.000 0.936 61 K CB -0.125 32.349 32.500 -0.043 0.000 0.722 61 K HN 0.468 nan 8.250 nan 0.000 0.446 62 T N -2.097 112.468 114.554 0.019 0.000 3.007 62 T HA -0.050 4.300 4.350 0.000 0.000 0.270 62 T C 1.755 176.470 174.700 0.026 0.000 1.107 62 T CA 0.945 63.051 62.100 0.011 0.000 1.118 62 T CB -0.212 68.685 68.868 0.048 0.000 0.889 62 T HN -0.017 nan 8.240 nan 0.000 0.506 63 V N 0.785 120.726 119.914 0.044 0.000 2.594 63 V HA -0.142 3.978 4.120 0.000 0.000 0.253 63 V C 2.860 178.945 176.094 -0.015 0.000 1.069 63 V CA 1.208 63.528 62.300 0.033 0.000 1.082 63 V CB -0.926 30.893 31.823 -0.005 0.000 0.680 63 V HN 0.677 nan 8.190 nan 0.000 0.469 64 c N 0.101 118.670 118.600 -0.051 0.000 2.472 64 c HA 0.274 4.844 4.570 0.000 0.000 0.278 64 c C 1.939 175.986 174.090 -0.072 0.000 1.447 64 c CA 0.356 56.640 56.329 -0.075 0.000 1.773 64 c CB -1.561 40.881 42.510 -0.113 0.000 1.793 64 c HN 0.683 nan 8.230 nan 0.000 0.544 65 G N 0.541 109.305 108.800 -0.060 0.000 3.414 65 G HA2 0.214 4.174 3.960 0.000 0.000 0.196 65 G HA3 0.214 4.174 3.960 0.000 0.000 0.196 65 G C 1.111 175.997 174.900 -0.024 0.000 1.486 65 G CA -0.060 45.008 45.100 -0.053 0.000 0.811 65 G HN 0.378 nan 8.290 nan 0.000 0.704 66 R N 0.037 120.525 120.500 -0.019 0.000 2.285 66 R HA 0.256 4.596 4.340 0.000 0.000 0.213 66 R C 1.554 177.864 176.300 0.018 0.000 1.068 66 R CA 1.342 57.440 56.100 -0.003 0.000 1.004 66 R CB -0.165 30.132 30.300 -0.006 0.000 0.873 66 R HN 0.262 nan 8.270 nan 0.000 0.467 67 A N 0.987 123.828 122.820 0.034 0.000 2.415 67 A HA 0.398 4.718 4.320 0.000 0.000 0.248 67 A C 0.435 178.073 177.584 0.090 0.000 1.299 67 A CA 0.105 52.185 52.037 0.072 0.000 0.899 67 A CB 0.259 19.322 19.000 0.104 0.000 0.997 67 A HN 0.479 nan 8.150 nan 0.000 0.506 68 G N -1.672 107.159 108.800 0.052 0.000 2.680 68 G HA2 0.555 4.515 3.960 0.000 0.000 0.290 68 G HA3 0.555 4.515 3.960 0.000 0.000 0.290 68 G C -0.975 173.938 174.900 0.021 0.000 1.355 68 G CA -0.318 44.809 45.100 0.046 0.000 0.903 68 G HN 0.125 nan 8.290 nan 0.000 0.474 69 S N 0.661 116.368 115.700 0.013 0.000 2.570 69 S HA 0.743 5.213 4.470 0.000 0.000 0.286 69 S C -2.812 171.779 174.600 -0.016 0.000 1.099 69 S CA -0.909 57.288 58.200 -0.004 0.000 0.913 69 S CB 2.674 65.869 63.200 -0.008 0.000 1.085 69 S HN 0.512 nan 8.310 nan 0.000 0.480 70 P HA 0.181 nan 4.420 nan 0.000 0.271 70 P C -1.221 176.058 177.300 -0.035 0.000 1.218 70 P CA -0.180 62.903 63.100 -0.027 0.000 0.780 70 P CB 0.296 31.981 31.700 -0.025 0.000 0.901 71 Q N 1.707 121.482 119.800 -0.041 0.000 2.786 71 Q HA 0.449 4.789 4.340 0.000 0.000 0.240 71 Q C 0.395 176.362 176.000 -0.055 0.000 0.928 71 Q CA -0.221 55.550 55.803 -0.053 0.000 0.721 71 Q CB 0.422 29.121 28.738 -0.066 0.000 1.318 71 Q HN 0.785 nan 8.270 nan 0.000 0.474 72 G N 3.609 112.382 108.800 -0.046 0.000 2.574 72 G HA2 -0.408 3.552 3.960 0.000 0.000 0.286 72 G HA3 -0.408 3.552 3.960 0.000 0.000 0.286 72 G C 0.372 175.250 174.900 -0.035 0.000 1.212 72 G CA 0.408 45.483 45.100 -0.042 0.000 0.979 72 G HN 0.827 nan 8.290 nan 0.000 0.557 73 N N 1.012 119.692 118.700 -0.034 0.000 2.398 73 N HA 0.081 4.821 4.740 0.000 0.000 0.188 73 N C 1.002 176.497 175.510 -0.025 0.000 1.122 73 N CA 0.995 54.029 53.050 -0.026 0.000 0.866 73 N CB -0.131 38.343 38.487 -0.023 0.000 0.970 73 N HN 0.607 nan 8.380 nan 0.000 0.462 74 M N -0.061 119.518 119.600 -0.034 0.000 2.823 74 M HA 0.426 4.906 4.480 0.000 0.000 0.282 74 M C -0.332 175.946 176.300 -0.037 0.000 1.177 74 M CA -1.049 54.233 55.300 -0.031 0.000 0.871 74 M CB 1.340 33.914 32.600 -0.043 0.000 1.595 74 M HN -0.191 nan 8.290 nan 0.000 0.524 75 V N 0.897 120.788 119.914 -0.039 0.000 2.656 75 V HA 0.561 4.681 4.120 0.000 0.000 0.307 75 V C -0.993 175.080 176.094 -0.035 0.000 1.051 75 V CA -0.701 61.578 62.300 -0.035 0.000 0.893 75 V CB 2.412 34.216 31.823 -0.032 0.000 0.999 75 V HN 0.843 nan 8.190 nan 0.000 0.426 76 R N 3.889 124.379 120.500 -0.017 0.000 2.514 76 R HA 0.622 4.962 4.340 0.000 0.000 0.301 76 R C 0.019 176.361 176.300 0.071 0.000 0.962 76 R CA -0.154 55.954 56.100 0.013 0.000 0.882 76 R CB 1.698 31.997 30.300 -0.003 0.000 1.143 76 R HN 0.917 nan 8.270 nan 0.000 0.452 77 S N 2.920 118.702 115.700 0.136 0.000 2.572 77 S HA 0.047 4.517 4.470 0.000 0.000 0.279 77 S C 0.518 175.298 174.600 0.300 0.000 1.341 77 S CA -0.616 57.718 58.200 0.223 0.000 1.043 77 S CB 1.001 64.393 63.200 0.320 0.000 0.887 77 S HN 0.706 nan 8.310 nan 0.000 0.516 78 N N 1.376 120.221 118.700 0.242 0.000 2.409 78 N HA 0.016 4.756 4.740 0.000 0.000 0.179 78 N C 0.088 175.799 175.510 0.335 0.000 1.032 78 N CA 0.825 54.008 53.050 0.221 0.000 0.898 78 N CB -0.151 38.414 38.487 0.129 0.000 0.971 78 N HN 0.642 nan 8.380 nan 0.000 0.441 79 Q N 0.188 120.167 119.800 0.298 0.000 2.348 79 Q HA 0.461 4.801 4.340 0.000 0.000 0.271 79 Q C -2.495 173.477 176.000 -0.046 0.000 1.067 79 Q CA -1.957 53.926 55.803 0.133 0.000 0.839 79 Q CB 2.002 30.720 28.738 -0.033 0.000 1.354 79 Q HN 0.061 nan 8.270 nan 0.000 0.447 80 P HA 0.340 nan 4.420 nan 0.000 0.277 80 P C -0.955 176.216 177.300 -0.216 0.000 1.240 80 P CA -0.132 62.663 63.100 -0.509 0.000 0.798 80 P CB 0.551 31.838 31.700 -0.689 0.000 0.979 81 F N 1.568 121.432 119.950 -0.143 0.000 2.546 81 F HA 0.418 4.945 4.527 0.000 0.000 0.320 81 F C -1.818 173.970 175.800 -0.020 0.000 1.076 81 F CA -2.459 55.518 58.000 -0.037 0.000 0.928 81 F CB 2.177 41.198 39.000 0.034 0.000 1.189 81 F HN 0.150 nan 8.300 nan 0.000 0.465 82 P HA 0.242 nan 4.420 nan 0.000 0.276 82 P C -1.200 176.185 177.300 0.143 0.000 1.230 82 P CA -0.089 63.069 63.100 0.096 0.000 0.776 82 P CB 1.467 33.198 31.700 0.051 0.000 0.888 83 V N 0.600 120.577 119.914 0.106 0.000 3.114 83 V HA 0.611 4.731 4.120 0.000 0.000 0.308 83 V C -0.957 175.182 176.094 0.076 0.000 1.168 83 V CA -1.061 61.298 62.300 0.099 0.000 1.015 83 V CB 2.208 34.092 31.823 0.101 0.000 1.050 83 V HN 0.193 nan 8.190 nan 0.000 0.433 84 V N 2.655 122.620 119.914 0.085 0.000 2.350 84 V HA 0.491 4.611 4.120 0.000 0.000 0.285 84 V C -0.028 176.120 176.094 0.091 0.000 1.014 84 V CA -0.484 61.867 62.300 0.086 0.000 0.831 84 V CB 1.411 33.283 31.823 0.082 0.000 1.000 84 V HN 1.020 nan 8.190 nan 0.000 0.433 85 K N 4.537 124.973 120.400 0.059 0.000 2.234 85 K HA 0.484 4.804 4.320 0.000 0.000 0.277 85 K C -1.025 175.608 176.600 0.054 0.000 1.038 85 K CA -0.367 55.940 56.287 0.033 0.000 0.888 85 K CB 0.836 33.364 32.500 0.047 0.000 1.091 85 K HN 0.702 nan 8.250 nan 0.000 0.467 86 c N 4.507 123.124 118.600 0.028 0.000 2.281 86 c HA 0.461 5.031 4.570 0.000 0.000 0.325 86 c C -0.287 173.920 174.090 0.195 0.000 1.282 86 c CA -0.938 55.431 56.329 0.066 0.000 1.640 86 c CB 0.344 42.762 42.510 -0.154 0.000 2.288 86 c HN 0.513 nan 8.230 nan 0.000 0.507 87 V N 4.777 124.871 119.914 0.301 0.000 2.459 87 V HA 0.348 4.468 4.120 0.000 0.000 0.295 87 V C 0.010 176.239 176.094 0.225 0.000 1.029 87 V CA -0.586 61.867 62.300 0.254 0.000 0.874 87 V CB 1.636 33.530 31.823 0.118 0.000 0.985 87 V HN 0.727 nan 8.190 nan 0.000 0.438 88 L N 4.052 125.311 121.223 0.061 0.000 2.455 88 L HA 0.219 4.559 4.340 0.000 0.000 0.272 88 L C 0.850 177.591 176.870 -0.215 0.000 1.174 88 L CA 0.895 55.515 54.840 -0.366 0.000 0.869 88 L CB 0.272 42.171 42.059 -0.267 0.000 1.130 88 L HN 0.772 nan 8.230 nan 0.000 0.474 89 N N 2.432 120.972 118.700 -0.266 0.000 2.382 89 N HA 0.147 4.887 4.740 0.000 0.000 0.200 89 N C -0.624 174.807 175.510 -0.132 0.000 1.122 89 N CA -0.009 52.959 53.050 -0.137 0.000 0.870 89 N CB 0.374 38.807 38.487 -0.088 0.000 1.176 89 N HN 0.735 nan 8.380 nan 0.000 0.474 90 N N -0.950 117.642 118.700 -0.181 0.000 2.504 90 N HA 0.540 5.280 4.740 0.000 0.000 0.268 90 N C -1.691 173.737 175.510 -0.137 0.000 1.184 90 N CA 0.395 53.370 53.050 -0.125 0.000 0.875 90 N CB 1.978 40.413 38.487 -0.086 0.000 1.630 90 N HN 0.287 nan 8.380 nan 0.000 0.486 91 G N 1.390 110.140 108.800 -0.084 0.000 2.788 91 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 91 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 91 G C 0.050 174.921 174.900 -0.049 0.000 1.147 91 G CA 0.120 45.200 45.100 -0.033 0.000 0.755 91 G HN 0.663 nan 8.290 nan 0.000 0.634 92 E N 0.339 120.540 120.200 0.003 0.000 2.453 92 E HA 0.102 4.452 4.350 0.000 0.000 0.211 92 E C 1.037 177.624 176.600 -0.020 0.000 0.897 92 E CA 0.707 57.097 56.400 -0.016 0.000 1.063 92 E CB 0.556 30.258 29.700 0.003 0.000 1.080 92 E HN 1.083 nan 8.360 nan 0.000 0.512 93 R N 0.012 120.523 120.500 0.020 0.000 2.808 93 R HA 0.442 4.782 4.340 0.000 0.000 0.272 93 R C -0.377 175.836 176.300 -0.145 0.000 0.995 93 R CA -0.829 55.247 56.100 -0.040 0.000 0.917 93 R CB 0.768 31.090 30.300 0.038 0.000 1.217 93 R HN -0.111 nan 8.270 nan 0.000 0.471 94 H N 1.636 120.644 119.070 -0.103 0.000 2.871 94 H HA 0.056 4.612 4.556 -0.000 0.000 0.355 94 H C -1.573 173.452 175.328 -0.506 0.000 1.092 94 H CA -0.809 55.113 56.048 -0.210 0.000 1.420 94 H CB 0.945 30.631 29.762 -0.127 0.000 1.400 94 H HN 0.460 nan 8.280 nan 0.000 0.604 95 P HA 0.076 nan 4.420 nan 0.000 0.243 95 P C -0.375 176.766 177.300 -0.265 0.000 1.672 95 P CA 0.147 63.075 63.100 -0.286 0.000 1.000 95 P CB -0.199 31.365 31.700 -0.227 0.000 1.562 96 Y N -1.320 118.990 120.300 0.017 0.000 2.524 96 Y HA 0.170 4.720 4.550 -0.000 0.000 0.266 96 Y C 1.202 177.061 175.900 -0.068 0.000 1.180 96 Y CA -1.468 56.620 58.100 -0.020 0.000 1.244 96 Y CB -0.992 37.447 38.460 -0.035 0.000 1.125 96 Y HN 0.019 nan 8.280 nan 0.000 0.524 97 c N 2.395 120.995 118.600 0.000 0.000 2.624 97 c HA 0.282 4.852 4.570 0.000 0.000 0.397 97 c C 0.666 174.713 174.090 -0.071 0.000 1.331 97 c CA -0.609 55.660 56.329 -0.100 0.000 1.716 97 c CB -0.833 41.651 42.510 -0.044 0.000 2.452 97 c HN 0.323 nan 8.230 nan 0.000 0.586 98 E N 2.147 122.177 120.200 -0.284 0.000 2.222 98 E HA 0.514 4.864 4.350 0.000 0.000 0.267 98 E C -1.680 174.669 176.600 -0.419 0.000 0.884 98 E CA -0.381 55.924 56.400 -0.158 0.000 0.764 98 E CB 1.502 31.162 29.700 -0.067 0.000 1.169 98 E HN 0.686 nan 8.360 nan 0.000 0.413 99 Y N 1.248 121.558 120.300 0.018 0.000 2.536 99 Y HA 0.407 4.957 4.550 0.000 0.000 0.347 99 Y C 0.262 176.173 175.900 0.018 0.000 1.000 99 Y CA -1.037 57.074 58.100 0.018 0.000 1.051 99 Y CB 1.516 39.995 38.460 0.031 0.000 1.259 99 Y HN 0.338 nan 8.280 nan 0.000 0.468 100 R N 0.889 121.485 120.500 0.160 0.000 2.312 100 R HA 0.775 5.115 4.340 0.000 0.000 0.311 100 R C -0.326 176.052 176.300 0.130 0.000 1.004 100 R CA -0.788 55.378 56.100 0.110 0.000 0.902 100 R CB 1.124 31.462 30.300 0.063 0.000 1.073 100 R HN 0.776 nan 8.270 nan 0.000 0.457 101 G N 1.230 110.089 108.800 0.097 0.000 2.388 101 G HA2 0.499 4.459 3.960 0.000 0.000 0.330 101 G HA3 0.499 4.459 3.960 0.000 0.000 0.330 101 G C -1.039 173.896 174.900 0.059 0.000 1.142 101 G CA -0.567 44.581 45.100 0.080 0.000 0.908 101 G HN 0.503 nan 8.290 nan 0.000 0.473 102 T N 0.731 115.320 114.554 0.057 0.000 2.881 102 T HA 0.455 4.805 4.350 0.000 0.000 0.290 102 T C -0.257 174.470 174.700 0.046 0.000 1.000 102 T CA -0.637 61.492 62.100 0.048 0.000 0.978 102 T CB 1.861 70.759 68.868 0.050 0.000 0.997 102 T HN 0.547 nan 8.240 nan 0.000 0.443 103 R N 2.347 122.869 120.500 0.037 0.000 2.265 103 R HA 0.713 5.053 4.340 0.000 0.000 0.319 103 R C -0.592 175.731 176.300 0.038 0.000 1.006 103 R CA -0.031 56.090 56.100 0.035 0.000 0.880 103 R CB 0.075 30.389 30.300 0.024 0.000 1.077 103 R HN 0.770 nan 8.270 nan 0.000 0.454 104 S N 1.263 116.990 115.700 0.045 0.000 2.790 104 S HA 0.591 5.061 4.470 0.000 0.000 0.292 104 S C -1.232 173.395 174.600 0.045 0.000 1.197 104 S CA -0.989 57.238 58.200 0.045 0.000 0.851 104 S CB 1.620 64.852 63.200 0.053 0.000 1.217 104 S HN 0.484 nan 8.310 nan 0.000 0.526 105 T N 2.274 116.850 114.554 0.036 0.000 2.840 105 T HA 0.709 5.059 4.350 0.000 0.000 0.287 105 T C -0.994 173.710 174.700 0.008 0.000 0.991 105 T CA -0.805 61.302 62.100 0.012 0.000 0.964 105 T CB 0.819 69.674 68.868 -0.021 0.000 0.954 105 T HN 0.382 nan 8.240 nan 0.000 0.438 106 R N 1.717 122.227 120.500 0.016 0.000 2.698 106 R HA 0.328 4.668 4.340 0.000 0.000 0.275 106 R C -1.400 174.891 176.300 -0.016 0.000 1.001 106 R CA -0.917 55.208 56.100 0.041 0.000 0.896 106 R CB 1.263 31.646 30.300 0.138 0.000 1.218 106 R HN 0.617 nan 8.270 nan 0.000 0.462 107 Y N 2.695 123.075 120.300 0.133 0.000 2.496 107 Y HA 0.202 4.752 4.550 0.000 0.000 0.334 107 Y C 1.430 177.381 175.900 0.085 0.000 1.080 107 Y CA -0.246 57.934 58.100 0.134 0.000 1.355 107 Y CB 0.272 38.781 38.460 0.081 0.000 1.193 107 Y HN 0.408 nan 8.280 nan 0.000 0.523 108 I N 1.073 121.738 120.570 0.158 0.000 2.472 108 I HA 0.573 4.743 4.170 0.000 0.000 0.290 108 I C -0.853 175.208 176.117 -0.093 0.000 1.016 108 I CA -0.875 60.416 61.300 -0.016 0.000 1.348 108 I CB 1.143 39.103 38.000 -0.068 0.000 1.417 108 I HN 0.179 nan 8.210 nan 0.000 0.521 109 V N 6.663 126.427 119.914 -0.249 0.000 2.378 109 V HA 0.455 4.575 4.120 0.000 0.000 0.288 109 V C -0.124 175.816 176.094 -0.258 0.000 1.016 109 V CA -0.382 61.807 62.300 -0.184 0.000 0.840 109 V CB 1.162 32.907 31.823 -0.131 0.000 0.994 109 V HN 0.520 nan 8.190 nan 0.000 0.431 110 L N 3.919 125.058 121.223 -0.139 0.000 2.323 110 L HA 0.721 5.061 4.340 0.000 0.000 0.265 110 L C -0.286 176.578 176.870 -0.009 0.000 1.012 110 L CA -1.012 53.779 54.840 -0.081 0.000 0.820 110 L CB 1.408 43.411 42.059 -0.094 0.000 1.334 110 L HN 0.444 nan 8.230 nan 0.000 0.427 111 K N 0.184 120.620 120.400 0.060 0.000 2.159 111 K HA 0.694 5.014 4.320 0.000 0.000 0.266 111 K C -1.459 175.143 176.600 0.004 0.000 0.975 111 K CA -0.014 56.305 56.287 0.053 0.000 0.865 111 K CB 1.107 33.670 32.500 0.105 0.000 1.087 111 K HN 0.674 nan 8.250 nan 0.000 0.446 112 c N 2.961 121.556 118.600 -0.007 0.000 2.507 112 c HA 0.623 5.193 4.570 0.000 0.000 0.319 112 c C -0.951 173.151 174.090 0.019 0.000 1.208 112 c CA -0.656 55.665 56.329 -0.013 0.000 1.619 112 c CB 1.068 43.554 42.510 -0.040 0.000 2.230 112 c HN 0.936 nan 8.230 nan 0.000 0.492 113 E N 0.856 121.091 120.200 0.058 0.000 2.290 113 E HA 0.323 4.673 4.350 0.000 0.000 0.274 113 E C -0.477 176.195 176.600 0.120 0.000 0.889 113 E CA -0.225 56.218 56.400 0.071 0.000 0.760 113 E CB 0.829 30.578 29.700 0.082 0.000 1.206 113 E HN 0.766 nan 8.360 nan 0.000 0.419 114 E N 2.458 122.701 120.200 0.073 0.000 2.539 114 E HA -0.326 4.024 4.350 0.000 0.000 0.253 114 E C 0.623 177.194 176.600 -0.047 0.000 1.145 114 E CA 0.594 57.038 56.400 0.074 0.000 0.738 114 E CB -1.531 28.282 29.700 0.187 0.000 1.308 114 E HN 1.047 nan 8.360 nan 0.000 0.409 115 G N -1.614 107.114 108.800 -0.120 0.000 2.195 115 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 115 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 115 G C -0.209 174.442 174.900 -0.416 0.000 0.984 115 G CA 0.190 45.105 45.100 -0.309 0.000 0.633 115 G HN 0.230 nan 8.290 nan 0.000 0.525 116 W N 1.702 122.914 121.300 -0.147 0.000 2.606 116 W HA 0.613 5.273 4.660 -0.000 0.000 0.332 116 W C -2.029 174.405 176.519 -0.142 0.000 1.052 116 W CA -2.528 54.695 57.345 -0.203 0.000 1.223 116 W CB 1.529 30.813 29.460 -0.294 0.000 1.383 116 W HN -0.081 nan 8.180 nan 0.000 0.524 117 P HA 0.069 nan 4.420 nan 0.000 0.281 117 P C 0.161 177.300 177.300 -0.269 0.000 1.252 117 P CA 0.048 62.928 63.100 -0.368 0.000 0.778 117 P CB 1.528 32.631 31.700 -0.996 0.000 0.895 118 V N -0.455 119.396 119.914 -0.106 0.000 3.398 118 V HA 0.412 4.532 4.120 0.000 0.000 0.298 118 V C 0.053 176.343 176.094 0.327 0.000 1.496 118 V CA 0.225 62.615 62.300 0.149 0.000 1.044 118 V CB -0.994 30.928 31.823 0.164 0.000 0.880 118 V HN 0.613 nan 8.190 nan 0.000 0.443 119 H N -0.443 118.740 119.070 0.188 0.000 3.068 119 H HA 0.601 5.157 4.556 0.000 0.000 0.342 119 H C -2.259 173.263 175.328 0.323 0.000 1.284 119 H CA -0.643 55.590 56.048 0.309 0.000 1.181 119 H CB 2.060 31.919 29.762 0.162 0.000 1.898 119 H HN 0.211 nan 8.280 nan 0.000 0.540 120 Y N 3.993 124.052 120.300 -0.402 0.000 2.341 120 Y HA 0.296 4.846 4.550 0.000 0.000 0.338 120 Y C -0.888 174.743 175.900 -0.448 0.000 0.965 120 Y CA -0.708 57.145 58.100 -0.412 0.000 1.108 120 Y CB 0.813 38.592 38.460 -1.134 0.000 1.180 120 Y HN 0.711 nan 8.280 nan 0.000 0.458 121 H N 6.664 125.411 119.070 -0.538 0.000 2.668 121 H HA 0.222 4.778 4.556 -0.000 0.000 0.303 121 H C -0.813 174.410 175.328 -0.175 0.000 1.074 121 H CA -0.309 55.602 56.048 -0.228 0.000 1.406 121 H CB 0.825 30.509 29.762 -0.129 0.000 1.442 121 H HN 0.766 nan 8.280 nan 0.000 0.482 122 E N 3.717 123.584 120.200 -0.555 0.000 2.283 122 E HA 0.089 4.439 4.350 0.000 0.000 0.271 122 E C -0.168 176.184 176.600 -0.414 0.000 1.031 122 E CA -0.781 55.467 56.400 -0.253 0.000 0.868 122 E CB 1.142 30.781 29.700 -0.101 0.000 1.094 122 E HN 0.651 nan 8.360 nan 0.000 0.401 123 D N 1.450 121.803 120.400 -0.078 0.000 2.400 123 D HA -0.039 4.601 4.640 0.000 0.000 0.238 123 D C 0.326 176.618 176.300 -0.013 0.000 1.157 123 D CA 0.392 54.400 54.000 0.012 0.000 0.889 123 D CB 0.540 41.374 40.800 0.058 0.000 1.199 123 D HN 0.338 nan 8.370 nan 0.000 0.436 124 E N 0.220 120.440 120.200 0.033 0.000 2.392 124 E HA 0.248 4.598 4.350 0.000 0.000 0.264 124 E C -0.587 176.033 176.600 0.032 0.000 1.024 124 E CA -0.471 55.948 56.400 0.032 0.000 0.903 124 E CB 0.661 30.391 29.700 0.051 0.000 0.963 124 E HN 0.255 nan 8.360 nan 0.000 0.432 125 V N 1.544 121.474 119.914 0.028 0.000 3.001 125 V HA 0.478 4.598 4.120 0.000 0.000 0.314 125 V C -0.553 175.556 176.094 0.025 0.000 1.099 125 V CA -1.124 61.194 62.300 0.030 0.000 0.989 125 V CB 1.920 33.764 31.823 0.035 0.000 1.040 125 V HN 0.737 nan 8.190 nan 0.000 0.434 126 N N 1.869 120.583 118.700 0.023 0.000 2.469 126 N HA 0.455 5.195 4.740 0.000 0.000 0.253 126 N C -0.434 175.082 175.510 0.009 0.000 0.970 126 N CA -0.251 52.808 53.050 0.015 0.000 0.940 126 N CB 1.836 40.332 38.487 0.016 0.000 1.128 126 N HN 0.960 nan 8.380 nan 0.000 0.503 127 V N 1.296 121.210 119.914 0.001 0.000 2.904 127 V HA 0.881 5.001 4.120 0.000 0.000 0.305 127 V C 0.949 177.028 176.094 -0.025 0.000 1.067 127 V CA 0.251 62.542 62.300 -0.015 0.000 1.044 127 V CB 0.623 32.431 31.823 -0.025 0.000 1.050 127 V HN 0.876 nan 8.190 nan 0.000 0.475 128 G N 0.000 108.774 108.800 -0.043 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925