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 3dsn_1_C DATA FIRST_RESID 18 DATA SEQUENCE RITLTYKEGA PITIMDNGNI DTELLVGTLT LGGYKTGTTS TSVNFTDAAG DATA SEQUENCE DPMYLTFTSQ DGNNHQFTTK VIGKDSRDFD ISPKVNGENL VGDDVVLATG DATA SEQUENCE SQDFFVRSIG SKGGKLAAGK YTDAVTVTVS NQ 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.308 176.300 0.013 0.000 0.893 18 R CA 0.000 56.105 56.100 0.008 0.000 0.921 18 R CB 0.000 30.303 30.300 0.005 0.000 0.687 19 I N 3.855 124.442 120.570 0.029 0.000 2.496 19 I HA 0.158 4.329 4.170 0.001 0.000 0.285 19 I C 0.981 177.128 176.117 0.050 0.000 1.080 19 I CA 0.291 61.622 61.300 0.052 0.000 1.404 19 I CB 1.074 39.109 38.000 0.059 0.000 1.403 19 I HN 0.671 nan 8.210 nan 0.000 0.539 20 T N 4.687 119.279 114.554 0.062 0.000 2.888 20 T HA 0.718 5.068 4.350 0.001 0.000 0.284 20 T C -0.701 174.068 174.700 0.116 0.000 1.017 20 T CA -0.831 61.311 62.100 0.069 0.000 1.022 20 T CB 2.208 71.105 68.868 0.047 0.000 1.013 20 T HN 0.315 nan 8.240 nan 0.000 0.465 21 L N 2.845 124.141 121.223 0.122 0.000 2.504 21 L HA 0.611 4.951 4.340 0.001 0.000 0.265 21 L C 0.036 177.000 176.870 0.155 0.000 0.975 21 L CA 0.015 54.958 54.840 0.172 0.000 0.864 21 L CB 1.677 43.850 42.059 0.191 0.000 1.212 21 L HN 1.210 nan 8.230 nan 0.000 0.416 22 T N 1.248 115.902 114.554 0.167 0.000 2.919 22 T HA 0.725 5.076 4.350 0.001 0.000 0.282 22 T C -1.091 173.760 174.700 0.252 0.000 1.020 22 T CA -0.616 61.587 62.100 0.171 0.000 0.994 22 T CB 1.798 70.738 68.868 0.119 0.000 1.180 22 T HN 0.454 nan 8.240 nan 0.000 0.566 23 Y N -0.346 120.000 120.300 0.076 0.000 2.513 23 Y HA 0.597 5.147 4.550 0.001 0.000 0.340 23 Y C -1.176 174.771 175.900 0.078 0.000 1.055 23 Y CA -1.010 57.139 58.100 0.081 0.000 1.020 23 Y CB 1.882 40.396 38.460 0.089 0.000 1.301 23 Y HN 0.962 nan 8.280 nan 0.000 0.453 24 K N 5.211 125.267 120.400 -0.573 0.000 2.535 24 K HA 0.261 4.582 4.320 0.001 0.000 0.253 24 K C -1.017 175.142 176.600 -0.736 0.000 0.953 24 K CA -0.567 55.456 56.287 -0.440 0.000 0.863 24 K CB 1.216 33.602 32.500 -0.190 0.000 1.111 24 K HN 0.860 nan 8.250 nan 0.000 0.431 25 E N 2.684 122.622 120.200 -0.437 0.000 2.414 25 E HA 0.088 4.439 4.350 0.001 0.000 0.263 25 E C 0.089 176.630 176.600 -0.098 0.000 1.000 25 E CA -0.003 56.304 56.400 -0.154 0.000 0.914 25 E CB 0.666 30.458 29.700 0.152 0.000 0.948 25 E HN 0.766 nan 8.360 nan 0.000 0.444 26 G N 2.427 111.197 108.800 -0.050 0.000 2.509 26 G HA2 0.467 4.428 3.960 0.001 0.000 0.269 26 G HA3 0.467 4.428 3.960 0.001 0.000 0.269 26 G C -0.480 174.407 174.900 -0.021 0.000 1.416 26 G CA -0.087 44.991 45.100 -0.036 0.000 1.052 26 G HN 0.755 nan 8.290 nan 0.000 0.542 27 A N 0.131 122.931 122.820 -0.033 0.000 2.425 27 A HA 0.537 4.857 4.320 0.001 0.000 0.242 27 A C -1.771 175.789 177.584 -0.040 0.000 1.077 27 A CA -0.675 51.341 52.037 -0.034 0.000 0.781 27 A CB -0.480 18.493 19.000 -0.044 0.000 1.020 27 A HN 0.466 nan 8.150 nan 0.000 0.494 28 P HA 0.115 nan 4.420 nan 0.000 0.265 28 P C -0.682 176.566 177.300 -0.088 0.000 1.187 28 P CA 0.137 63.210 63.100 -0.045 0.000 0.766 28 P CB 0.142 31.825 31.700 -0.028 0.000 0.820 29 I N 2.280 122.769 120.570 -0.134 0.000 2.315 29 I HA 0.155 4.325 4.170 0.001 0.000 0.291 29 I C 0.767 176.777 176.117 -0.178 0.000 1.006 29 I CA -0.274 60.905 61.300 -0.201 0.000 1.265 29 I CB 0.271 38.056 38.000 -0.358 0.000 1.387 29 I HN 0.171 nan 8.210 nan 0.000 0.475 30 T N 7.440 121.903 114.554 -0.151 0.000 2.749 30 T HA 0.475 4.826 4.350 0.001 0.000 0.295 30 T C 0.580 175.194 174.700 -0.143 0.000 0.936 30 T CA -0.217 61.810 62.100 -0.122 0.000 1.060 30 T CB 0.354 69.168 68.868 -0.090 0.000 0.904 30 T HN 0.238 nan 8.240 nan 0.000 0.500 31 I N 4.361 124.852 120.570 -0.132 0.000 2.496 31 I HA 0.185 4.355 4.170 0.001 0.000 0.285 31 I C 0.767 176.827 176.117 -0.096 0.000 1.080 31 I CA -0.254 60.967 61.300 -0.133 0.000 1.404 31 I CB 0.721 38.648 38.000 -0.122 0.000 1.403 31 I HN 0.471 nan 8.210 nan 0.000 0.539 32 M N 4.045 123.589 119.600 -0.094 0.000 2.197 32 M HA 0.075 4.555 4.480 0.001 0.000 0.305 32 M C 1.111 177.377 176.300 -0.056 0.000 1.162 32 M CA -0.041 55.217 55.300 -0.070 0.000 1.099 32 M CB 0.441 33.000 32.600 -0.067 0.000 1.430 32 M HN 0.504 nan 8.290 nan 0.000 0.481 33 D N 0.717 121.091 120.400 -0.044 0.000 2.182 33 D HA -0.183 4.458 4.640 0.001 0.000 0.201 33 D C 1.317 177.598 176.300 -0.030 0.000 0.986 33 D CA 1.572 55.551 54.000 -0.034 0.000 0.847 33 D CB 0.034 40.818 40.800 -0.027 0.000 0.942 33 D HN 0.665 nan 8.370 nan 0.000 0.467 34 N N -0.557 118.124 118.700 -0.032 0.000 2.521 34 N HA 0.033 4.774 4.740 0.001 0.000 0.188 34 N C 1.435 176.928 175.510 -0.028 0.000 1.146 34 N CA 1.079 54.114 53.050 -0.026 0.000 0.893 34 N CB -0.132 38.341 38.487 -0.023 0.000 0.975 34 N HN 0.227 nan 8.380 nan 0.000 0.451 35 G N -0.928 107.847 108.800 -0.041 0.000 2.179 35 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 35 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 35 G C 0.032 174.897 174.900 -0.058 0.000 0.977 35 G CA 0.294 45.365 45.100 -0.048 0.000 0.641 35 G HN 0.660 nan 8.290 nan 0.000 0.533 36 N N 0.369 119.033 118.700 -0.060 0.000 2.491 36 N HA 0.767 5.507 4.740 0.001 0.000 0.279 36 N C 0.576 176.016 175.510 -0.117 0.000 1.236 36 N CA -0.284 52.723 53.050 -0.073 0.000 0.982 36 N CB 0.849 39.304 38.487 -0.052 0.000 1.194 36 N HN 0.763 nan 8.380 nan 0.000 0.582 37 I N -2.503 117.980 120.570 -0.146 0.000 2.957 37 I HA 0.540 4.710 4.170 0.001 0.000 0.310 37 I C -0.361 175.669 176.117 -0.144 0.000 1.063 37 I CA -0.937 60.248 61.300 -0.192 0.000 1.033 37 I CB 1.689 39.488 38.000 -0.335 0.000 1.230 37 I HN 0.197 nan 8.210 nan 0.000 0.447 38 D N 2.632 122.949 120.400 -0.140 0.000 2.382 38 D HA 0.201 4.842 4.640 0.001 0.000 0.240 38 D C -0.051 176.190 176.300 -0.098 0.000 1.146 38 D CA 0.321 54.259 54.000 -0.103 0.000 0.897 38 D CB 1.415 42.158 40.800 -0.095 0.000 1.197 38 D HN 0.771 nan 8.370 nan 0.000 0.432 39 T N -0.286 114.228 114.554 -0.066 0.000 2.882 39 T HA 0.253 4.603 4.350 0.001 0.000 0.287 39 T C 0.472 175.148 174.700 -0.040 0.000 1.014 39 T CA -0.546 61.527 62.100 -0.046 0.000 1.049 39 T CB 1.164 70.017 68.868 -0.025 0.000 1.001 39 T HN 0.430 nan 8.240 nan 0.000 0.525 40 E N -1.058 119.130 120.200 -0.019 0.000 3.801 40 E HA -0.159 4.191 4.350 0.001 0.000 0.319 40 E C -0.067 176.514 176.600 -0.031 0.000 0.784 40 E CA 0.445 56.838 56.400 -0.011 0.000 1.183 40 E CB -2.003 27.689 29.700 -0.013 0.000 1.601 40 E HN 0.755 nan 8.360 nan 0.000 0.441 41 L N 1.177 122.368 121.223 -0.053 0.000 2.453 41 L HA 0.058 4.398 4.340 0.001 0.000 0.272 41 L C 0.994 177.838 176.870 -0.043 0.000 1.182 41 L CA -0.395 54.403 54.840 -0.070 0.000 0.858 41 L CB 0.080 42.071 42.059 -0.114 0.000 1.120 41 L HN 0.028 nan 8.230 nan 0.000 0.474 42 L N 4.608 125.804 121.223 -0.045 0.000 2.454 42 L HA 0.070 4.410 4.340 0.001 0.000 0.284 42 L C 0.759 177.626 176.870 -0.006 0.000 1.139 42 L CA 0.535 55.369 54.840 -0.009 0.000 0.911 42 L CB 0.841 42.875 42.059 -0.041 0.000 1.262 42 L HN 0.432 nan 8.230 nan 0.000 0.453 43 V N 4.392 124.320 119.914 0.022 0.000 2.379 43 V HA 0.265 4.385 4.120 0.001 0.000 0.245 43 V C 1.300 177.447 176.094 0.089 0.000 1.044 43 V CA 1.275 63.581 62.300 0.011 0.000 1.036 43 V CB -1.026 30.784 31.823 -0.022 0.000 0.664 43 V HN 0.940 nan 8.190 nan 0.000 0.453 44 G N -1.555 107.318 108.800 0.121 0.000 2.349 44 G HA2 0.477 4.438 3.960 0.001 0.000 0.294 44 G HA3 0.477 4.438 3.960 0.001 0.000 0.294 44 G C -1.319 173.599 174.900 0.029 0.000 1.380 44 G CA -0.208 44.871 45.100 -0.034 0.000 0.811 44 G HN -0.071 nan 8.290 nan 0.000 0.519 45 T N 0.996 115.423 114.554 -0.212 0.000 2.840 45 T HA 0.566 4.916 4.350 0.001 0.000 0.287 45 T C -0.178 174.512 174.700 -0.017 0.000 0.991 45 T CA -0.322 61.765 62.100 -0.022 0.000 0.964 45 T CB 1.241 70.129 68.868 0.033 0.000 0.954 45 T HN 0.460 nan 8.240 nan 0.000 0.438 46 L N 3.001 124.299 121.223 0.125 0.000 2.292 46 L HA 0.480 4.821 4.340 0.001 0.000 0.284 46 L C 0.395 177.351 176.870 0.145 0.000 1.065 46 L CA -0.435 54.531 54.840 0.209 0.000 0.806 46 L CB 0.983 43.121 42.059 0.132 0.000 1.175 46 L HN 0.594 nan 8.230 nan 0.000 0.431 47 T N 4.388 119.041 114.554 0.166 0.000 2.788 47 T HA 0.411 4.761 4.350 0.001 0.000 0.296 47 T C -0.446 174.391 174.700 0.228 0.000 1.009 47 T CA -0.389 61.790 62.100 0.133 0.000 0.949 47 T CB 1.109 70.017 68.868 0.066 0.000 0.946 47 T HN 0.194 nan 8.240 nan 0.000 0.453 48 L N 3.746 125.166 121.223 0.327 0.000 2.312 48 L HA 0.807 5.147 4.340 0.001 0.000 0.281 48 L C 0.350 177.413 176.870 0.321 0.000 1.070 48 L CA 0.434 55.512 54.840 0.397 0.000 0.805 48 L CB 0.625 43.042 42.059 0.596 0.000 1.174 48 L HN 0.749 nan 8.230 nan 0.000 0.434 49 G N 1.365 110.277 108.800 0.187 0.000 2.708 49 G HA2 0.519 4.479 3.960 0.001 0.000 0.289 49 G HA3 0.519 4.479 3.960 0.001 0.000 0.289 49 G C 0.118 174.941 174.900 -0.129 0.000 1.416 49 G CA -0.248 44.806 45.100 -0.076 0.000 0.829 49 G HN 1.240 nan 8.290 nan 0.000 0.480 50 G N -1.609 107.002 108.800 -0.316 0.000 2.143 50 G HA2 -0.121 3.840 3.960 0.001 0.000 0.249 50 G HA3 -0.121 3.840 3.960 0.001 0.000 0.249 50 G C 0.279 175.108 174.900 -0.117 0.000 0.981 50 G CA 1.059 46.052 45.100 -0.178 0.000 0.665 50 G HN 1.815 nan 8.290 nan 0.000 0.528 51 Y N -0.329 119.982 120.300 0.018 0.000 2.307 51 Y HA 0.731 5.281 4.550 0.001 0.000 0.324 51 Y C 0.765 176.672 175.900 0.011 0.000 1.238 51 Y CA -1.693 56.415 58.100 0.013 0.000 1.280 51 Y CB 0.683 39.154 38.460 0.019 0.000 1.248 51 Y HN 0.299 nan 8.280 nan 0.000 0.508 52 K N 1.287 121.812 120.400 0.209 0.000 2.469 52 K HA 0.079 4.399 4.320 0.001 0.000 0.274 52 K C -0.472 176.239 176.600 0.184 0.000 0.983 52 K CA -0.083 56.283 56.287 0.133 0.000 0.974 52 K CB 0.268 32.820 32.500 0.086 0.000 0.913 52 K HN 0.894 nan 8.250 nan 0.000 0.493 53 T N 1.860 116.481 114.554 0.112 0.000 2.940 53 T HA 0.251 4.601 4.350 0.001 0.000 0.309 53 T C 1.165 175.921 174.700 0.093 0.000 1.056 53 T CA 0.207 62.373 62.100 0.110 0.000 1.137 53 T CB 0.759 69.664 68.868 0.062 0.000 0.976 53 T HN 0.892 nan 8.240 nan 0.000 0.547 54 G N 2.259 111.112 108.800 0.089 0.000 2.199 54 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 54 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 54 G C 0.359 175.278 174.900 0.033 0.000 0.982 54 G CA 0.068 45.200 45.100 0.053 0.000 0.632 54 G HN 0.955 nan 8.290 nan 0.000 0.529 55 T N 2.419 116.999 114.554 0.043 0.000 2.905 55 T HA 0.426 4.777 4.350 0.001 0.000 0.299 55 T C 1.021 175.667 174.700 -0.090 0.000 1.024 55 T CA 1.119 63.195 62.100 -0.040 0.000 1.151 55 T CB 0.850 69.663 68.868 -0.092 0.000 0.987 55 T HN 1.022 nan 8.240 nan 0.000 0.535 56 T N -0.652 113.857 114.554 -0.075 0.000 2.944 56 T HA 0.397 4.748 4.350 0.001 0.000 0.284 56 T C 1.705 176.365 174.700 -0.067 0.000 1.010 56 T CA -0.398 61.669 62.100 -0.055 0.000 1.025 56 T CB 1.427 70.278 68.868 -0.029 0.000 1.079 56 T HN 0.462 nan 8.240 nan 0.000 0.516 57 S N 0.255 115.943 115.700 -0.020 0.000 2.440 57 S HA -0.163 4.308 4.470 0.001 0.000 0.238 57 S C 1.856 176.428 174.600 -0.046 0.000 1.010 57 S CA 1.513 59.718 58.200 0.009 0.000 0.972 57 S CB -1.501 61.747 63.200 0.079 0.000 0.774 57 S HN 1.039 nan 8.310 nan 0.000 0.501 58 T N -2.075 112.449 114.554 -0.049 0.000 3.100 58 T HA 0.233 4.584 4.350 0.001 0.000 0.253 58 T C 1.542 176.192 174.700 -0.083 0.000 1.118 58 T CA 0.667 62.731 62.100 -0.061 0.000 1.058 58 T CB -0.360 68.483 68.868 -0.042 0.000 0.953 58 T HN 0.317 nan 8.240 nan 0.000 0.515 59 S N 0.732 116.375 115.700 -0.095 0.000 2.593 59 S HA 0.269 4.739 4.470 0.001 0.000 0.217 59 S C 0.402 174.907 174.600 -0.158 0.000 0.966 59 S CA -0.284 57.852 58.200 -0.107 0.000 0.914 59 S CB 0.015 63.160 63.200 -0.092 0.000 0.776 59 S HN 0.433 nan 8.310 nan 0.000 0.523 60 V N 3.142 122.933 119.914 -0.205 0.000 2.357 60 V HA 0.462 4.583 4.120 0.001 0.000 0.284 60 V C -0.441 175.424 176.094 -0.381 0.000 1.018 60 V CA -0.900 61.193 62.300 -0.344 0.000 0.841 60 V CB 1.373 32.957 31.823 -0.399 0.000 0.991 60 V HN 0.137 nan 8.190 nan 0.000 0.437 61 N N 4.007 122.455 118.700 -0.420 0.000 2.531 61 N HA 0.464 5.204 4.740 0.001 0.000 0.268 61 N C -1.227 174.060 175.510 -0.373 0.000 1.023 61 N CA -0.455 52.414 53.050 -0.303 0.000 0.896 61 N CB 0.841 39.221 38.487 -0.177 0.000 1.233 61 N HN 0.416 nan 8.380 nan 0.000 0.512 62 F N 1.650 121.512 119.950 -0.147 0.000 2.424 62 F HA 0.314 4.842 4.527 0.001 0.000 0.356 62 F C 1.299 177.040 175.800 -0.098 0.000 1.110 62 F CA -0.205 57.721 58.000 -0.124 0.000 1.161 62 F CB 1.135 40.050 39.000 -0.142 0.000 1.115 62 F HN 0.285 nan 8.300 nan 0.000 0.507 63 T N -0.176 114.418 114.554 0.068 0.000 2.907 63 T HA 0.740 5.091 4.350 0.001 0.000 0.292 63 T C -1.138 173.560 174.700 -0.004 0.000 1.043 63 T CA -0.874 61.234 62.100 0.013 0.000 1.003 63 T CB 2.383 71.238 68.868 -0.022 0.000 1.084 63 T HN 0.507 nan 8.240 nan 0.000 0.483 64 D N 0.300 120.684 120.400 -0.027 0.000 2.610 64 D HA 0.595 5.235 4.640 0.001 0.000 0.271 64 D C 1.218 177.488 176.300 -0.050 0.000 1.174 64 D CA -0.552 53.413 54.000 -0.057 0.000 0.949 64 D CB 1.010 41.749 40.800 -0.102 0.000 1.430 64 D HN 0.661 nan 8.370 nan 0.000 0.467 65 A N 0.346 123.130 122.820 -0.061 0.000 1.902 65 A HA 0.112 4.432 4.320 0.001 0.000 0.217 65 A C 2.149 179.712 177.584 -0.037 0.000 1.181 65 A CA 2.780 54.788 52.037 -0.048 0.000 0.623 65 A CB -1.382 17.585 19.000 -0.055 0.000 0.818 65 A HN 0.808 nan 8.150 nan 0.000 0.443 66 A N -1.536 121.260 122.820 -0.040 0.000 1.948 66 A HA 0.204 4.525 4.320 0.001 0.000 0.220 66 A C 2.323 179.905 177.584 -0.004 0.000 1.177 66 A CA 2.063 54.089 52.037 -0.019 0.000 0.636 66 A CB -1.347 17.645 19.000 -0.014 0.000 0.815 66 A HN 2.078 nan 8.150 nan 0.000 0.449 67 G N -0.947 107.849 108.800 -0.006 0.000 2.153 67 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 67 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 67 G C -0.075 174.833 174.900 0.014 0.000 0.994 67 G CA 0.559 45.658 45.100 -0.002 0.000 0.698 67 G HN 0.643 nan 8.290 nan 0.000 0.521 68 D N 1.302 121.726 120.400 0.041 0.000 2.382 68 D HA 0.404 5.045 4.640 0.001 0.000 0.259 68 D C -1.807 174.514 176.300 0.036 0.000 1.224 68 D CA -1.323 52.725 54.000 0.080 0.000 0.894 68 D CB 0.807 41.706 40.800 0.165 0.000 1.127 68 D HN 0.164 nan 8.370 nan 0.000 0.487 69 P HA 0.044 nan 4.420 nan 0.000 0.264 69 P C 0.338 177.473 177.300 -0.275 0.000 1.193 69 P CA 0.302 63.348 63.100 -0.091 0.000 0.763 69 P CB 0.484 32.145 31.700 -0.064 0.000 0.810 70 M N -0.498 118.896 119.600 -0.343 0.000 2.966 70 M HA -0.253 4.227 4.480 0.001 0.000 0.199 70 M C -0.771 175.106 176.300 -0.706 0.000 0.610 70 M CA 1.559 56.482 55.300 -0.629 0.000 0.760 70 M CB -1.684 30.346 32.600 -0.949 0.000 2.724 70 M HN 0.338 nan 8.290 nan 0.000 0.289 71 Y N 0.355 120.676 120.300 0.035 0.000 2.477 71 Y HA 0.736 5.286 4.550 0.001 0.000 0.347 71 Y C -0.156 175.763 175.900 0.032 0.000 0.981 71 Y CA -1.281 56.846 58.100 0.045 0.000 1.033 71 Y CB 1.298 39.789 38.460 0.051 0.000 1.245 71 Y HN -0.044 nan 8.280 nan 0.000 0.455 72 L N 2.832 124.187 121.223 0.220 0.000 2.307 72 L HA 0.561 4.901 4.340 0.001 0.000 0.282 72 L C -0.374 176.562 176.870 0.111 0.000 1.051 72 L CA -0.473 54.428 54.840 0.101 0.000 0.804 72 L CB 1.562 43.653 42.059 0.054 0.000 1.197 72 L HN 0.665 nan 8.230 nan 0.000 0.431 73 T N 2.467 117.009 114.554 -0.021 0.000 2.779 73 T HA 0.539 4.889 4.350 0.001 0.000 0.280 73 T C -0.576 174.001 174.700 -0.206 0.000 0.987 73 T CA -0.310 61.764 62.100 -0.043 0.000 0.966 73 T CB 0.718 69.573 68.868 -0.021 0.000 0.933 73 T HN 0.060 nan 8.240 nan 0.000 0.442 74 F N 1.776 121.462 119.950 -0.440 0.000 2.422 74 F HA 0.581 5.109 4.527 0.001 0.000 0.333 74 F C 0.966 176.672 175.800 -0.156 0.000 1.095 74 F CA -0.631 57.122 58.000 -0.411 0.000 1.038 74 F CB 1.841 40.298 39.000 -0.906 0.000 1.156 74 F HN 0.385 nan 8.300 nan 0.000 0.483 75 T N 0.884 115.508 114.554 0.117 0.000 2.876 75 T HA 0.396 4.746 4.350 0.001 0.000 0.289 75 T C -0.459 174.130 174.700 -0.185 0.000 1.014 75 T CA -1.033 61.092 62.100 0.040 0.000 0.986 75 T CB 1.453 70.297 68.868 -0.041 0.000 1.021 75 T HN 0.621 nan 8.240 nan 0.000 0.458 76 S N 2.618 118.014 115.700 -0.508 0.000 2.576 76 S HA 0.094 4.564 4.470 0.001 0.000 0.272 76 S C 0.437 174.847 174.600 -0.317 0.000 1.352 76 S CA -0.439 57.287 58.200 -0.790 0.000 1.021 76 S CB 0.497 63.354 63.200 -0.572 0.000 0.887 76 S HN 0.585 nan 8.310 nan 0.000 0.542 77 Q N 0.841 120.498 119.800 -0.238 0.000 2.201 77 Q HA 0.151 4.491 4.340 0.001 0.000 0.236 77 Q C -0.225 175.732 176.000 -0.072 0.000 0.857 77 Q CA 0.036 55.773 55.803 -0.111 0.000 1.025 77 Q CB 0.229 28.931 28.738 -0.060 0.000 1.124 77 Q HN 0.952 nan 8.270 nan 0.000 0.473 78 D N -2.088 118.265 120.400 -0.078 0.000 2.431 78 D HA 0.162 4.802 4.640 0.001 0.000 0.213 78 D C 1.157 177.430 176.300 -0.045 0.000 1.130 78 D CA 0.322 54.300 54.000 -0.037 0.000 0.834 78 D CB 0.311 41.111 40.800 0.001 0.000 0.985 78 D HN 0.169 nan 8.370 nan 0.000 0.504 79 G N 0.804 109.563 108.800 -0.068 0.000 2.184 79 G HA2 -0.377 3.583 3.960 0.001 0.000 0.264 79 G HA3 -0.377 3.583 3.960 0.001 0.000 0.264 79 G C 0.865 175.706 174.900 -0.098 0.000 0.975 79 G CA 0.375 45.434 45.100 -0.069 0.000 0.642 79 G HN 0.417 nan 8.290 nan 0.000 0.536 80 N N 0.298 118.911 118.700 -0.144 0.000 2.280 80 N HA 0.205 4.945 4.740 0.001 0.000 0.192 80 N C 0.982 176.263 175.510 -0.381 0.000 1.109 80 N CA 0.486 53.375 53.050 -0.268 0.000 0.855 80 N CB 0.037 38.326 38.487 -0.330 0.000 0.974 80 N HN 0.432 nan 8.380 nan 0.000 0.482 81 N N 0.737 119.297 118.700 -0.233 0.000 2.708 81 N HA -0.239 4.502 4.740 0.001 0.000 0.249 81 N C -1.297 174.141 175.510 -0.120 0.000 1.097 81 N CA 0.438 53.397 53.050 -0.151 0.000 0.710 81 N CB -1.088 37.336 38.487 -0.106 0.000 1.032 81 N HN 0.387 nan 8.380 nan 0.000 0.551 82 H N 0.712 119.809 119.070 0.045 0.000 2.848 82 H HA 0.213 4.769 4.556 0.001 0.000 0.341 82 H C 0.482 175.978 175.328 0.279 0.000 1.060 82 H CA 0.551 56.700 56.048 0.169 0.000 1.444 82 H CB 0.581 30.498 29.762 0.258 0.000 1.446 82 H HN 0.403 nan 8.280 nan 0.000 0.583 83 Q N 2.190 122.232 119.800 0.404 0.000 2.397 83 Q HA 0.446 4.786 4.340 0.001 0.000 0.275 83 Q C -0.949 175.261 176.000 0.350 0.000 1.090 83 Q CA -0.902 55.097 55.803 0.326 0.000 0.809 83 Q CB 2.817 31.644 28.738 0.148 0.000 1.362 83 Q HN 0.548 nan 8.270 nan 0.000 0.431 84 F N -1.833 118.241 119.950 0.207 0.000 2.599 84 F HA 0.784 5.311 4.527 0.000 0.000 0.311 84 F C -0.401 175.475 175.800 0.127 0.000 1.076 84 F CA -0.968 57.081 58.000 0.081 0.000 0.937 84 F CB 1.291 40.257 39.000 -0.056 0.000 1.282 84 F HN 0.428 nan 8.300 nan 0.000 0.460 85 T N -0.719 113.953 114.554 0.196 0.000 2.944 85 T HA 0.821 5.172 4.350 0.001 0.000 0.284 85 T C -0.385 174.441 174.700 0.211 0.000 1.010 85 T CA -0.150 62.022 62.100 0.120 0.000 1.025 85 T CB 1.603 70.451 68.868 -0.034 0.000 1.079 85 T HN 1.151 nan 8.240 nan 0.000 0.516 86 T N -1.464 113.229 114.554 0.231 0.000 2.894 86 T HA 0.654 5.004 4.350 0.001 0.000 0.309 86 T C -0.962 173.929 174.700 0.318 0.000 1.208 86 T CA -1.213 61.042 62.100 0.258 0.000 1.016 86 T CB 1.840 70.895 68.868 0.311 0.000 1.192 86 T HN 1.049 nan 8.240 nan 0.000 0.491 87 K N 0.503 121.073 120.400 0.284 0.000 2.211 87 K HA 0.801 5.122 4.320 0.001 0.000 0.237 87 K C -1.287 175.418 176.600 0.175 0.000 1.002 87 K CA -1.072 55.379 56.287 0.274 0.000 0.885 87 K CB 1.906 34.582 32.500 0.294 0.000 1.136 87 K HN 0.383 nan 8.250 nan 0.000 0.448 88 V N 2.588 122.570 119.914 0.113 0.000 2.380 88 V HA 0.411 4.531 4.120 0.001 0.000 0.286 88 V C -0.759 175.413 176.094 0.129 0.000 1.015 88 V CA -0.623 61.708 62.300 0.053 0.000 0.834 88 V CB 0.681 32.404 31.823 -0.166 0.000 1.009 88 V HN 0.673 nan 8.190 nan 0.000 0.428 89 I N 3.859 124.569 120.570 0.233 0.000 2.512 89 I HA 0.610 4.780 4.170 0.001 0.000 0.287 89 I C 0.692 177.033 176.117 0.374 0.000 1.069 89 I CA -0.308 61.167 61.300 0.293 0.000 1.056 89 I CB 2.182 40.328 38.000 0.244 0.000 1.229 89 I HN 0.675 nan 8.210 nan 0.000 0.429 90 G N 5.151 114.174 108.800 0.371 0.000 2.535 90 G HA2 0.596 4.556 3.960 0.001 0.000 0.303 90 G HA3 0.596 4.556 3.960 0.001 0.000 0.303 90 G C -0.765 174.274 174.900 0.231 0.000 1.237 90 G CA -0.434 44.737 45.100 0.119 0.000 0.986 90 G HN 0.347 nan 8.290 nan 0.000 0.494 91 K N 0.770 121.295 120.400 0.208 0.000 2.397 91 K HA 0.275 4.596 4.320 0.001 0.000 0.253 91 K C -0.747 175.921 176.600 0.113 0.000 0.932 91 K CA -0.641 55.765 56.287 0.198 0.000 0.795 91 K CB 2.209 34.851 32.500 0.236 0.000 1.159 91 K HN 0.786 nan 8.250 nan 0.000 0.424 92 D N -0.110 120.359 120.400 0.116 0.000 2.433 92 D HA 0.015 4.655 4.640 0.001 0.000 0.255 92 D C 0.935 177.269 176.300 0.057 0.000 1.226 92 D CA -0.313 53.742 54.000 0.091 0.000 1.015 92 D CB 0.433 41.316 40.800 0.138 0.000 1.091 92 D HN 0.323 nan 8.370 nan 0.000 0.527 93 S N -0.793 114.936 115.700 0.047 0.000 2.442 93 S HA -0.152 4.319 4.470 0.001 0.000 0.236 93 S C 1.336 175.925 174.600 -0.017 0.000 1.007 93 S CA 0.425 58.636 58.200 0.019 0.000 0.965 93 S CB -0.435 62.780 63.200 0.025 0.000 0.773 93 S HN 0.526 nan 8.310 nan 0.000 0.504 94 R N 0.798 121.278 120.500 -0.033 0.000 2.426 94 R HA 0.208 4.548 4.340 0.001 0.000 0.263 94 R C -0.282 175.782 176.300 -0.393 0.000 0.961 94 R CA 0.403 56.397 56.100 -0.177 0.000 1.086 94 R CB -0.291 29.928 30.300 -0.136 0.000 1.186 94 R HN 0.311 nan 8.270 nan 0.000 0.537 95 D N -0.059 120.217 120.400 -0.206 0.000 2.945 95 D HA -0.194 4.446 4.640 0.001 0.000 0.225 95 D C -0.927 175.251 176.300 -0.203 0.000 1.158 95 D CA 0.765 54.659 54.000 -0.176 0.000 0.805 95 D CB -1.137 39.553 40.800 -0.183 0.000 1.098 95 D HN 0.194 nan 8.370 nan 0.000 0.426 96 F N 0.528 120.506 119.950 0.046 0.000 2.371 96 F HA 0.290 4.817 4.527 0.001 0.000 0.329 96 F C 1.413 177.255 175.800 0.071 0.000 1.107 96 F CA -0.997 57.033 58.000 0.050 0.000 1.137 96 F CB 0.624 39.649 39.000 0.042 0.000 1.214 96 F HN -0.194 nan 8.300 nan 0.000 0.536 97 D N 2.513 123.092 120.400 0.299 0.000 2.455 97 D HA 0.163 4.803 4.640 0.001 0.000 0.241 97 D C -0.107 176.313 176.300 0.201 0.000 1.138 97 D CA 0.586 54.717 54.000 0.218 0.000 0.877 97 D CB 0.704 41.612 40.800 0.180 0.000 1.187 97 D HN 0.226 nan 8.370 nan 0.000 0.451 98 I N 1.305 121.999 120.570 0.207 0.000 2.355 98 I HA 0.091 4.262 4.170 0.001 0.000 0.288 98 I C 0.274 176.537 176.117 0.244 0.000 0.999 98 I CA -0.481 60.946 61.300 0.211 0.000 1.163 98 I CB 1.424 39.556 38.000 0.221 0.000 1.316 98 I HN 0.080 nan 8.210 nan 0.000 0.454 99 S N 8.784 124.582 115.700 0.164 0.000 2.474 99 S HA 0.432 4.903 4.470 0.001 0.000 0.320 99 S C -2.221 172.419 174.600 0.066 0.000 1.067 99 S CA -1.593 56.676 58.200 0.115 0.000 1.127 99 S CB 0.486 63.729 63.200 0.072 0.000 0.971 99 S HN 0.342 nan 8.310 nan 0.000 0.472 100 P HA 0.157 nan 4.420 nan 0.000 0.272 100 P C -0.741 176.528 177.300 -0.052 0.000 1.240 100 P CA -0.518 62.534 63.100 -0.080 0.000 0.791 100 P CB 0.534 32.068 31.700 -0.277 0.000 0.978 101 K N 0.561 120.911 120.400 -0.083 0.000 2.412 101 K HA 0.256 4.577 4.320 0.001 0.000 0.281 101 K C -0.375 176.204 176.600 -0.034 0.000 1.027 101 K CA -0.217 56.027 56.287 -0.070 0.000 0.989 101 K CB 0.239 32.685 32.500 -0.090 0.000 0.935 101 K HN 0.242 nan 8.250 nan 0.000 0.475 102 V N 4.192 124.086 119.914 -0.033 0.000 2.407 102 V HA 0.090 4.211 4.120 0.001 0.000 0.291 102 V C 0.051 176.118 176.094 -0.045 0.000 1.018 102 V CA -0.983 61.317 62.300 -0.001 0.000 0.842 102 V CB 1.060 32.877 31.823 -0.010 0.000 0.996 102 V HN 0.834 nan 8.190 nan 0.000 0.426 103 N N 4.267 122.953 118.700 -0.023 0.000 2.714 103 N HA -0.229 4.512 4.740 0.001 0.000 0.252 103 N C 1.221 176.701 175.510 -0.049 0.000 1.014 103 N CA 1.444 54.473 53.050 -0.035 0.000 0.735 103 N CB -0.861 37.610 38.487 -0.026 0.000 0.924 103 N HN 1.514 nan 8.380 nan 0.000 0.540 104 G N -1.280 107.486 108.800 -0.056 0.000 2.225 104 G HA2 -0.304 3.656 3.960 0.001 0.000 0.254 104 G HA3 -0.304 3.656 3.960 0.001 0.000 0.254 104 G C -0.099 174.765 174.900 -0.062 0.000 0.988 104 G CA 0.843 45.909 45.100 -0.057 0.000 0.625 104 G HN 0.576 nan 8.290 nan 0.000 0.527 105 E N -0.472 119.683 120.200 -0.075 0.000 2.410 105 E HA 0.638 4.989 4.350 0.001 0.000 0.269 105 E C -0.610 175.935 176.600 -0.093 0.000 0.937 105 E CA -0.927 55.424 56.400 -0.082 0.000 0.793 105 E CB 1.945 31.590 29.700 -0.092 0.000 1.314 105 E HN 0.201 nan 8.360 nan 0.000 0.447 106 N N 0.387 119.039 118.700 -0.080 0.000 2.591 106 N HA 0.337 5.078 4.740 0.001 0.000 0.263 106 N C -1.468 174.016 175.510 -0.043 0.000 1.308 106 N CA -0.512 52.505 53.050 -0.055 0.000 0.837 106 N CB 1.647 40.111 38.487 -0.038 0.000 1.548 106 N HN 0.238 nan 8.380 nan 0.000 0.493 107 L N 1.710 122.923 121.223 -0.017 0.000 2.371 107 L HA 0.340 4.681 4.340 0.001 0.000 0.272 107 L C 0.153 177.025 176.870 0.003 0.000 1.124 107 L CA -0.757 54.084 54.840 0.002 0.000 0.816 107 L CB 1.331 43.407 42.059 0.029 0.000 1.129 107 L HN 0.272 nan 8.230 nan 0.000 0.448 108 V N 2.709 122.624 119.914 0.002 0.000 2.529 108 V HA 0.202 4.323 4.120 0.001 0.000 0.292 108 V C 1.121 177.213 176.094 -0.003 0.000 1.028 108 V CA 1.237 63.536 62.300 -0.003 0.000 1.074 108 V CB 0.409 32.230 31.823 -0.003 0.000 0.958 108 V HN 1.100 nan 8.190 nan 0.000 0.481 109 G N 4.035 112.828 108.800 -0.011 0.000 2.157 109 G HA2 -0.172 3.788 3.960 0.001 0.000 0.239 109 G HA3 -0.172 3.788 3.960 0.001 0.000 0.239 109 G C 0.036 174.924 174.900 -0.021 0.000 0.982 109 G CA 0.106 45.191 45.100 -0.024 0.000 0.650 109 G HN 0.730 nan 8.290 nan 0.000 0.527 110 D N 1.621 122.026 120.400 0.008 0.000 2.755 110 D HA 0.258 4.898 4.640 0.001 0.000 0.257 110 D C -0.420 175.906 176.300 0.044 0.000 1.291 110 D CA -0.208 53.814 54.000 0.038 0.000 0.836 110 D CB 0.406 41.249 40.800 0.071 0.000 1.059 110 D HN 0.351 nan 8.370 nan 0.000 0.486 111 D N 0.823 121.233 120.400 0.018 0.000 2.225 111 D HA 0.375 5.015 4.640 0.001 0.000 0.248 111 D C 0.466 176.778 176.300 0.020 0.000 1.096 111 D CA -0.326 53.684 54.000 0.016 0.000 0.863 111 D CB 2.314 43.113 40.800 -0.002 0.000 1.156 111 D HN -0.141 nan 8.370 nan 0.000 0.450 112 V N 0.031 119.964 119.914 0.031 0.000 3.147 112 V HA 0.242 4.363 4.120 0.001 0.000 0.299 112 V C 0.031 176.141 176.094 0.026 0.000 1.302 112 V CA -1.235 61.087 62.300 0.036 0.000 1.015 112 V CB 1.755 33.617 31.823 0.064 0.000 1.086 112 V HN 0.262 nan 8.190 nan 0.000 0.437 113 V N 3.280 123.208 119.914 0.023 0.000 2.655 113 V HA 0.200 4.320 4.120 0.001 0.000 0.300 113 V C 0.441 176.546 176.094 0.019 0.000 1.044 113 V CA -0.134 62.175 62.300 0.016 0.000 1.095 113 V CB 0.798 32.636 31.823 0.026 0.000 0.952 113 V HN 0.630 nan 8.190 nan 0.000 0.485 114 L N 3.704 124.920 121.223 -0.013 0.000 2.452 114 L HA 0.417 4.757 4.340 0.001 0.000 0.267 114 L C 1.102 178.015 176.870 0.072 0.000 1.188 114 L CA -0.247 54.582 54.840 -0.018 0.000 0.821 114 L CB 0.357 42.283 42.059 -0.222 0.000 1.102 114 L HN 0.836 nan 8.230 nan 0.000 0.470 115 A N 1.852 124.716 122.820 0.073 0.000 2.615 115 A HA 0.054 4.375 4.320 0.001 0.000 0.230 115 A C 0.411 178.109 177.584 0.190 0.000 1.062 115 A CA 0.021 52.117 52.037 0.098 0.000 0.758 115 A CB -0.358 18.674 19.000 0.052 0.000 0.995 115 A HN 0.725 nan 8.150 nan 0.000 0.511 116 T N 1.675 116.298 114.554 0.114 0.000 2.834 116 T HA 0.463 4.814 4.350 0.001 0.000 0.298 116 T C 1.629 176.332 174.700 0.005 0.000 0.966 116 T CA 1.040 63.192 62.100 0.087 0.000 1.141 116 T CB 0.700 69.594 68.868 0.042 0.000 0.905 116 T HN 2.084 nan 8.240 nan 0.000 0.535 117 G N 3.342 112.065 108.800 -0.128 0.000 3.329 117 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 117 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 117 G C 0.315 174.959 174.900 -0.427 0.000 1.358 117 G CA 0.414 45.348 45.100 -0.276 0.000 0.856 117 G HN 1.604 nan 8.290 nan 0.000 0.551 118 S N -0.833 114.768 115.700 -0.165 0.000 2.579 118 S HA 0.741 5.211 4.470 0.001 0.000 0.272 118 S C -1.219 173.453 174.600 0.120 0.000 1.141 118 S CA 0.409 58.587 58.200 -0.036 0.000 0.843 118 S CB 2.580 65.757 63.200 -0.039 0.000 1.122 118 S HN 1.441 nan 8.310 nan 0.000 0.468 119 Q N 0.811 120.689 119.800 0.130 0.000 2.268 119 Q HA 0.479 4.820 4.340 0.001 0.000 0.266 119 Q C -2.242 173.561 176.000 -0.328 0.000 1.006 119 Q CA -0.168 55.560 55.803 -0.125 0.000 0.824 119 Q CB 1.745 30.375 28.738 -0.180 0.000 1.306 119 Q HN 0.703 nan 8.270 nan 0.000 0.424 120 D N 3.233 123.369 120.400 -0.440 0.000 2.308 120 D HA 0.311 4.952 4.640 0.001 0.000 0.251 120 D C -0.939 174.771 176.300 -0.983 0.000 1.127 120 D CA 0.514 54.185 54.000 -0.548 0.000 0.876 120 D CB 0.410 40.920 40.800 -0.484 0.000 1.176 120 D HN 0.394 nan 8.370 nan 0.000 0.446 121 F N 1.889 121.552 119.950 -0.479 0.000 2.493 121 F HA 0.378 4.905 4.527 0.001 0.000 0.329 121 F C -0.117 175.380 175.800 -0.504 0.000 1.126 121 F CA -1.065 56.657 58.000 -0.463 0.000 0.937 121 F CB 0.987 39.858 39.000 -0.215 0.000 1.146 121 F HN 0.130 nan 8.300 nan 0.000 0.442 122 F N 2.708 122.763 119.950 0.176 0.000 2.410 122 F HA 0.443 4.970 4.527 0.001 0.000 0.348 122 F C 0.102 175.973 175.800 0.119 0.000 1.106 122 F CA -1.081 56.985 58.000 0.110 0.000 1.163 122 F CB 0.680 39.720 39.000 0.067 0.000 1.129 122 F HN 0.007 nan 8.300 nan 0.000 0.516 123 V N 5.369 125.450 119.914 0.278 0.000 2.368 123 V HA 0.330 4.451 4.120 0.001 0.000 0.266 123 V C 0.152 176.367 176.094 0.201 0.000 1.045 123 V CA -0.608 61.834 62.300 0.236 0.000 0.899 123 V CB 0.289 32.300 31.823 0.313 0.000 1.006 123 V HN 0.608 nan 8.190 nan 0.000 0.470 124 R N 3.008 123.615 120.500 0.179 0.000 2.514 124 R HA 0.457 4.797 4.340 0.001 0.000 0.301 124 R C 0.196 176.560 176.300 0.106 0.000 0.962 124 R CA -0.382 55.793 56.100 0.125 0.000 0.882 124 R CB 2.095 32.472 30.300 0.128 0.000 1.143 124 R HN 0.780 nan 8.270 nan 0.000 0.452 125 S N 2.126 117.852 115.700 0.043 0.000 2.562 125 S HA 0.215 4.686 4.470 0.001 0.000 0.281 125 S C 1.214 175.831 174.600 0.028 0.000 1.333 125 S CA -0.411 57.802 58.200 0.022 0.000 1.052 125 S CB 0.661 63.798 63.200 -0.105 0.000 0.884 125 S HN 0.576 nan 8.310 nan 0.000 0.506 126 I N 2.180 122.776 120.570 0.044 0.000 3.325 126 I HA 0.475 4.646 4.170 0.001 0.000 0.237 126 I C 1.405 177.505 176.117 -0.028 0.000 1.068 126 I CA 0.431 61.722 61.300 -0.014 0.000 1.511 126 I CB -0.190 37.752 38.000 -0.096 0.000 1.409 126 I HN 0.884 nan 8.210 nan 0.000 0.464 127 G N -0.193 108.612 108.800 0.008 0.000 2.315 127 G HA2 0.140 4.100 3.960 0.001 0.000 0.294 127 G HA3 0.140 4.100 3.960 0.001 0.000 0.294 127 G C -1.193 173.749 174.900 0.070 0.000 1.300 127 G CA -0.421 44.674 45.100 -0.008 0.000 0.843 127 G HN 0.057 nan 8.290 nan 0.000 0.527 128 S N -0.944 114.784 115.700 0.047 0.000 2.554 128 S HA 0.115 4.585 4.470 0.001 0.000 0.290 128 S C 1.429 176.079 174.600 0.084 0.000 1.309 128 S CA 0.920 59.178 58.200 0.097 0.000 1.047 128 S CB 0.878 64.112 63.200 0.056 0.000 0.828 128 S HN 0.704 nan 8.310 nan 0.000 0.509 129 K N 2.542 123.009 120.400 0.112 0.000 2.244 129 K HA 0.226 4.547 4.320 0.001 0.000 0.200 129 K C 0.701 177.340 176.600 0.065 0.000 1.052 129 K CA 0.649 56.981 56.287 0.074 0.000 0.980 129 K CB 0.165 32.714 32.500 0.081 0.000 0.838 129 K HN 0.727 nan 8.250 nan 0.000 0.481 130 G N 0.262 109.115 108.800 0.087 0.000 4.341 130 G HA2 0.474 4.435 3.960 0.001 0.000 0.252 130 G HA3 0.474 4.435 3.960 0.001 0.000 0.252 130 G C -0.576 174.381 174.900 0.096 0.000 2.181 130 G CA -0.053 45.092 45.100 0.074 0.000 0.602 130 G HN 0.486 nan 8.290 nan 0.000 0.346 131 G N 0.296 109.152 108.800 0.094 0.000 2.355 131 G HA2 0.155 4.115 3.960 0.001 0.000 0.619 131 G HA3 0.155 4.115 3.960 0.001 0.000 0.619 131 G C -0.571 174.389 174.900 0.100 0.000 1.337 131 G CA -1.201 43.962 45.100 0.104 0.000 0.993 131 G HN 0.465 nan 8.290 nan 0.000 0.599 132 K N -0.083 120.360 120.400 0.073 0.000 2.448 132 K HA 0.353 4.673 4.320 0.001 0.000 0.278 132 K C 0.486 177.066 176.600 -0.034 0.000 1.009 132 K CA -0.016 56.281 56.287 0.017 0.000 0.995 132 K CB 0.649 33.148 32.500 -0.001 0.000 0.917 132 K HN 0.372 nan 8.250 nan 0.000 0.481 133 L N 2.327 123.505 121.223 -0.074 0.000 2.350 133 L HA 0.300 4.641 4.340 0.001 0.000 0.275 133 L C 0.313 177.031 176.870 -0.254 0.000 1.099 133 L CA -0.553 54.211 54.840 -0.127 0.000 0.808 133 L CB 1.248 43.267 42.059 -0.067 0.000 1.149 133 L HN 0.694 nan 8.230 nan 0.000 0.442 134 A N 2.429 125.009 122.820 -0.399 0.000 2.312 134 A HA 0.773 5.094 4.320 0.001 0.000 0.328 134 A C 0.111 177.745 177.584 0.083 0.000 1.158 134 A CA -0.463 51.461 52.037 -0.189 0.000 0.821 134 A CB 1.131 20.000 19.000 -0.220 0.000 1.170 134 A HN 0.794 nan 8.150 nan 0.000 0.490 135 A N 0.711 123.567 122.820 0.059 0.000 2.448 135 A HA 0.659 4.980 4.320 0.001 0.000 0.239 135 A C 0.976 178.674 177.584 0.189 0.000 1.080 135 A CA 0.847 52.949 52.037 0.107 0.000 0.779 135 A CB -0.156 18.871 19.000 0.044 0.000 1.026 135 A HN 2.782 nan 8.150 nan 0.000 0.499 136 G N 0.662 109.597 108.800 0.225 0.000 2.302 136 G HA2 0.284 4.244 3.960 0.001 0.000 0.276 136 G HA3 0.284 4.244 3.960 0.001 0.000 0.276 136 G C -1.387 173.692 174.900 0.298 0.000 1.316 136 G CA -0.816 44.404 45.100 0.201 0.000 0.988 136 G HN 0.709 nan 8.290 nan 0.000 0.479 137 K N -0.090 120.431 120.400 0.203 0.000 2.156 137 K HA 0.654 4.974 4.320 0.001 0.000 0.271 137 K C -1.400 175.324 176.600 0.206 0.000 0.995 137 K CA -0.282 56.148 56.287 0.238 0.000 0.890 137 K CB 1.401 33.980 32.500 0.132 0.000 1.073 137 K HN 0.444 nan 8.250 nan 0.000 0.454 138 Y N -0.252 120.179 120.300 0.219 0.000 2.499 138 Y HA 0.347 4.897 4.550 0.000 0.000 0.347 138 Y C 0.579 176.661 175.900 0.303 0.000 0.987 138 Y CA -0.651 57.621 58.100 0.287 0.000 1.044 138 Y CB 2.254 40.995 38.460 0.468 0.000 1.245 138 Y HN 0.636 nan 8.280 nan 0.000 0.461 139 T N -1.307 113.418 114.554 0.286 0.000 2.896 139 T HA 0.635 4.985 4.350 0.001 0.000 0.297 139 T C -1.773 172.769 174.700 -0.264 0.000 1.108 139 T CA -0.790 61.358 62.100 0.081 0.000 1.004 139 T CB 2.443 71.308 68.868 -0.006 0.000 1.159 139 T HN 0.423 nan 8.240 nan 0.000 0.499 140 D N 0.529 120.590 120.400 -0.564 0.000 2.855 140 D HA 0.552 5.193 4.640 0.001 0.000 0.241 140 D C -0.555 175.502 176.300 -0.404 0.000 1.277 140 D CA -0.314 53.304 54.000 -0.637 0.000 0.918 140 D CB 1.835 41.929 40.800 -1.176 0.000 1.462 140 D HN 0.956 nan 8.370 nan 0.000 0.559 141 A N 3.214 125.883 122.820 -0.251 0.000 2.395 141 A HA 0.507 4.827 4.320 0.001 0.000 0.286 141 A C -0.268 177.226 177.584 -0.150 0.000 1.193 141 A CA -0.290 51.646 52.037 -0.168 0.000 0.852 141 A CB 0.199 19.133 19.000 -0.110 0.000 1.118 141 A HN 0.382 nan 8.150 nan 0.000 0.524 142 V N 3.515 123.352 119.914 -0.127 0.000 2.435 142 V HA 0.438 4.558 4.120 0.001 0.000 0.290 142 V C 0.409 176.507 176.094 0.006 0.000 1.030 142 V CA -0.279 61.983 62.300 -0.062 0.000 0.881 142 V CB 1.778 33.565 31.823 -0.061 0.000 0.983 142 V HN 0.898 nan 8.190 nan 0.000 0.445 143 T N 4.126 118.693 114.554 0.021 0.000 2.859 143 T HA 0.547 4.897 4.350 0.001 0.000 0.281 143 T C -0.602 174.111 174.700 0.023 0.000 1.005 143 T CA -0.332 61.778 62.100 0.018 0.000 1.025 143 T CB 1.902 70.761 68.868 -0.016 0.000 0.977 143 T HN 0.445 nan 8.240 nan 0.000 0.458 144 V N 3.256 123.154 119.914 -0.027 0.000 2.495 144 V HA 0.622 4.742 4.120 0.001 0.000 0.298 144 V C -0.539 175.448 176.094 -0.178 0.000 1.031 144 V CA -0.291 61.879 62.300 -0.216 0.000 0.871 144 V CB 1.919 33.542 31.823 -0.333 0.000 0.988 144 V HN 1.022 nan 8.190 nan 0.000 0.432 145 T N 6.054 120.475 114.554 -0.221 0.000 2.779 145 T HA 0.551 4.901 4.350 0.001 0.000 0.280 145 T C -0.605 173.986 174.700 -0.181 0.000 0.987 145 T CA -0.333 61.675 62.100 -0.153 0.000 0.966 145 T CB 1.416 70.215 68.868 -0.115 0.000 0.933 145 T HN 0.470 nan 8.240 nan 0.000 0.442 146 V N 3.579 123.420 119.914 -0.122 0.000 2.357 146 V HA 0.382 4.503 4.120 0.001 0.000 0.284 146 V C 0.423 176.478 176.094 -0.066 0.000 1.018 146 V CA -0.650 61.587 62.300 -0.106 0.000 0.841 146 V CB 1.341 33.133 31.823 -0.052 0.000 0.991 146 V HN 0.963 nan 8.190 nan 0.000 0.437 147 S N 3.717 119.372 115.700 -0.075 0.000 2.655 147 S HA 0.319 4.789 4.470 0.001 0.000 0.265 147 S C 0.826 175.405 174.600 -0.034 0.000 1.240 147 S CA -0.589 57.580 58.200 -0.052 0.000 0.986 147 S CB 0.255 63.420 63.200 -0.058 0.000 0.985 147 S HN 0.907 nan 8.310 nan 0.000 0.562 148 N N 0.489 119.174 118.700 -0.024 0.000 2.721 148 N HA -0.138 4.603 4.740 0.001 0.000 0.249 148 N C -0.484 175.026 175.510 0.000 0.000 1.072 148 N CA 0.679 53.721 53.050 -0.013 0.000 0.710 148 N CB -0.766 37.711 38.487 -0.017 0.000 0.993 148 N HN 0.491 nan 8.380 nan 0.000 0.547 149 Q N 0.000 119.803 119.800 0.005 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 149 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 149 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481