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_F DATA FIRST_RESID 19 DATA SEQUENCE ITLTYKEGAP ITIMDNGNID TELLVGTLTL GGYKTGTTST SVNFTDAAGD DATA SEQUENCE PMYLTFTSQD GNNHQFTTKV IGKDSRDFDI SPKVNGENXX GDDVVLATGS DATA SEQUENCE QDFFVRSIGS KGGKLAAGKY TDAVTVTVSN Q 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.145 176.117 0.047 0.000 1.063 19 I CA 0.000 61.330 61.300 0.050 0.000 1.566 19 I CB 0.000 38.035 38.000 0.058 0.000 1.214 20 T N 3.349 117.938 114.554 0.057 0.000 2.888 20 T HA 0.866 5.216 4.350 0.000 0.000 0.284 20 T C -0.851 173.917 174.700 0.112 0.000 1.017 20 T CA -0.797 61.342 62.100 0.066 0.000 1.022 20 T CB 2.613 71.507 68.868 0.043 0.000 1.013 20 T HN 0.378 nan 8.240 nan 0.000 0.465 21 L N 2.838 124.132 121.223 0.118 0.000 2.441 21 L HA 0.655 4.995 4.340 0.000 0.000 0.270 21 L C 0.036 176.993 176.870 0.146 0.000 0.973 21 L CA 0.011 54.950 54.840 0.166 0.000 0.842 21 L CB 1.827 43.996 42.059 0.183 0.000 1.239 21 L HN 1.216 nan 8.230 nan 0.000 0.406 22 T N 1.262 115.911 114.554 0.159 0.000 2.905 22 T HA 0.729 5.079 4.350 0.000 0.000 0.283 22 T C -1.159 173.681 174.700 0.233 0.000 1.031 22 T CA -0.674 61.521 62.100 0.158 0.000 1.002 22 T CB 1.826 70.759 68.868 0.108 0.000 1.200 22 T HN 0.471 nan 8.240 nan 0.000 0.560 23 Y N -0.304 120.034 120.300 0.064 0.000 2.519 23 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 23 Y C -1.206 174.734 175.900 0.067 0.000 1.089 23 Y CA -0.934 57.206 58.100 0.067 0.000 1.025 23 Y CB 1.834 40.337 38.460 0.072 0.000 1.318 23 Y HN 0.967 nan 8.280 nan 0.000 0.452 24 K N 5.275 125.346 120.400 -0.549 0.000 2.450 24 K HA 0.270 4.590 4.320 0.000 0.000 0.257 24 K C -0.974 175.216 176.600 -0.683 0.000 0.953 24 K CA -0.589 55.460 56.287 -0.397 0.000 0.844 24 K CB 1.283 33.671 32.500 -0.187 0.000 1.103 24 K HN 0.865 nan 8.250 nan 0.000 0.429 25 E N 2.578 122.576 120.200 -0.337 0.000 2.414 25 E HA 0.070 4.420 4.350 0.000 0.000 0.263 25 E C 0.144 176.698 176.600 -0.077 0.000 1.000 25 E CA 0.071 56.417 56.400 -0.091 0.000 0.914 25 E CB 0.655 30.453 29.700 0.164 0.000 0.948 25 E HN 0.768 nan 8.360 nan 0.000 0.444 26 G N 2.444 111.223 108.800 -0.035 0.000 2.531 26 G HA2 0.466 4.426 3.960 0.000 0.000 0.253 26 G HA3 0.466 4.426 3.960 0.000 0.000 0.253 26 G C -0.485 174.410 174.900 -0.008 0.000 1.439 26 G CA -0.074 45.013 45.100 -0.022 0.000 1.056 26 G HN 0.753 nan 8.290 nan 0.000 0.555 27 A N 0.156 122.963 122.820 -0.021 0.000 2.425 27 A HA 0.546 4.866 4.320 0.000 0.000 0.242 27 A C -1.775 175.791 177.584 -0.031 0.000 1.077 27 A CA -0.694 51.328 52.037 -0.025 0.000 0.781 27 A CB -0.476 18.502 19.000 -0.037 0.000 1.020 27 A HN 0.460 nan 8.150 nan 0.000 0.494 28 P HA 0.104 nan 4.420 nan 0.000 0.265 28 P C -0.663 176.588 177.300 -0.081 0.000 1.187 28 P CA 0.129 63.207 63.100 -0.038 0.000 0.766 28 P CB 0.132 31.818 31.700 -0.024 0.000 0.820 29 I N 2.195 122.689 120.570 -0.128 0.000 2.331 29 I HA 0.129 4.299 4.170 0.000 0.000 0.292 29 I C 0.755 176.765 176.117 -0.178 0.000 0.998 29 I CA -0.323 60.858 61.300 -0.198 0.000 1.267 29 I CB 0.157 37.942 38.000 -0.357 0.000 1.386 29 I HN 0.179 nan 8.210 nan 0.000 0.476 30 T N 6.906 121.368 114.554 -0.152 0.000 2.752 30 T HA 0.349 4.699 4.350 0.000 0.000 0.295 30 T C 0.677 175.286 174.700 -0.152 0.000 0.923 30 T CA -0.322 61.703 62.100 -0.125 0.000 1.112 30 T CB 0.226 69.036 68.868 -0.096 0.000 0.884 30 T HN 0.171 nan 8.240 nan 0.000 0.525 31 I N 4.721 125.208 120.570 -0.139 0.000 2.517 31 I HA 0.134 4.304 4.170 0.000 0.000 0.285 31 I C 0.790 176.847 176.117 -0.099 0.000 1.106 31 I CA -0.031 61.187 61.300 -0.136 0.000 1.402 31 I CB 0.099 38.031 38.000 -0.114 0.000 1.399 31 I HN 0.581 nan 8.210 nan 0.000 0.535 32 M N 4.435 123.977 119.600 -0.097 0.000 2.163 32 M HA 0.048 4.528 4.480 0.000 0.000 0.305 32 M C 1.267 177.531 176.300 -0.059 0.000 1.166 32 M CA 0.017 55.274 55.300 -0.072 0.000 1.132 32 M CB 0.338 32.896 32.600 -0.070 0.000 1.413 32 M HN 0.459 nan 8.290 nan 0.000 0.478 33 D N 0.239 120.612 120.400 -0.046 0.000 2.218 33 D HA -0.165 4.475 4.640 0.000 0.000 0.204 33 D C 1.307 177.587 176.300 -0.033 0.000 0.976 33 D CA 1.476 55.454 54.000 -0.036 0.000 0.853 33 D CB 0.049 40.832 40.800 -0.029 0.000 0.939 33 D HN 0.669 nan 8.370 nan 0.000 0.481 34 N N -0.550 118.129 118.700 -0.035 0.000 2.550 34 N HA 0.020 4.760 4.740 0.000 0.000 0.186 34 N C 1.493 176.982 175.510 -0.035 0.000 1.110 34 N CA 1.119 54.150 53.050 -0.030 0.000 0.912 34 N CB -0.209 38.261 38.487 -0.028 0.000 0.968 34 N HN 0.201 nan 8.380 nan 0.000 0.448 35 G N -1.238 107.532 108.800 -0.050 0.000 2.176 35 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 35 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 35 G C -0.053 174.803 174.900 -0.074 0.000 0.979 35 G CA 0.207 45.270 45.100 -0.061 0.000 0.641 35 G HN 0.630 nan 8.290 nan 0.000 0.530 36 N N 0.278 118.934 118.700 -0.073 0.000 2.491 36 N HA 0.790 5.531 4.740 0.000 0.000 0.279 36 N C 0.485 175.916 175.510 -0.132 0.000 1.236 36 N CA -0.214 52.783 53.050 -0.088 0.000 0.982 36 N CB 1.039 39.488 38.487 -0.062 0.000 1.194 36 N HN 0.781 nan 8.380 nan 0.000 0.582 37 I N -2.483 117.990 120.570 -0.161 0.000 2.892 37 I HA 0.528 4.698 4.170 0.000 0.000 0.306 37 I C -0.349 175.675 176.117 -0.156 0.000 1.078 37 I CA -0.952 60.225 61.300 -0.205 0.000 1.032 37 I CB 1.761 39.547 38.000 -0.357 0.000 1.229 37 I HN 0.166 nan 8.210 nan 0.000 0.435 38 D N 2.783 123.095 120.400 -0.147 0.000 2.382 38 D HA 0.192 4.833 4.640 0.000 0.000 0.240 38 D C 0.008 176.247 176.300 -0.103 0.000 1.146 38 D CA 0.315 54.251 54.000 -0.108 0.000 0.897 38 D CB 1.441 42.183 40.800 -0.098 0.000 1.197 38 D HN 0.789 nan 8.370 nan 0.000 0.432 39 T N -0.259 114.253 114.554 -0.070 0.000 2.828 39 T HA 0.194 4.544 4.350 0.000 0.000 0.290 39 T C 0.518 175.192 174.700 -0.043 0.000 1.019 39 T CA -0.527 61.543 62.100 -0.050 0.000 1.031 39 T CB 0.992 69.843 68.868 -0.030 0.000 1.001 39 T HN 0.432 nan 8.240 nan 0.000 0.531 40 E N -1.041 119.147 120.200 -0.021 0.000 3.673 40 E HA -0.167 4.183 4.350 0.000 0.000 0.309 40 E C -0.065 176.516 176.600 -0.031 0.000 0.819 40 E CA 0.469 56.861 56.400 -0.013 0.000 1.111 40 E CB -2.029 27.662 29.700 -0.016 0.000 1.561 40 E HN 0.743 nan 8.360 nan 0.000 0.450 41 L N 1.019 122.212 121.223 -0.050 0.000 2.453 41 L HA 0.064 4.405 4.340 0.000 0.000 0.272 41 L C 1.028 177.878 176.870 -0.034 0.000 1.182 41 L CA -0.401 54.401 54.840 -0.064 0.000 0.858 41 L CB 0.095 42.091 42.059 -0.106 0.000 1.120 41 L HN 0.035 nan 8.230 nan 0.000 0.474 42 L N 4.593 125.797 121.223 -0.033 0.000 2.454 42 L HA 0.077 4.417 4.340 0.000 0.000 0.284 42 L C 0.777 177.653 176.870 0.010 0.000 1.139 42 L CA 0.473 55.317 54.840 0.006 0.000 0.911 42 L CB 0.743 42.791 42.059 -0.018 0.000 1.262 42 L HN 0.439 nan 8.230 nan 0.000 0.453 43 V N 4.346 124.281 119.914 0.034 0.000 2.358 43 V HA 0.215 4.335 4.120 0.000 0.000 0.246 43 V C 1.348 177.501 176.094 0.099 0.000 1.047 43 V CA 1.356 63.672 62.300 0.026 0.000 1.035 43 V CB -1.144 30.677 31.823 -0.003 0.000 0.658 43 V HN 0.938 nan 8.190 nan 0.000 0.452 44 G N -1.656 107.218 108.800 0.124 0.000 2.342 44 G HA2 0.480 4.440 3.960 0.000 0.000 0.297 44 G HA3 0.480 4.440 3.960 0.000 0.000 0.297 44 G C -1.332 173.554 174.900 -0.023 0.000 1.313 44 G CA -0.164 44.904 45.100 -0.053 0.000 0.830 44 G HN -0.071 nan 8.290 nan 0.000 0.506 45 T N 1.107 115.487 114.554 -0.289 0.000 2.847 45 T HA 0.534 4.884 4.350 0.000 0.000 0.291 45 T C -0.139 174.506 174.700 -0.092 0.000 0.998 45 T CA -0.301 61.740 62.100 -0.099 0.000 0.967 45 T CB 1.129 69.971 68.868 -0.044 0.000 0.954 45 T HN 0.455 nan 8.240 nan 0.000 0.441 46 L N 3.149 124.418 121.223 0.077 0.000 2.331 46 L HA 0.423 4.763 4.340 0.000 0.000 0.278 46 L C 0.465 177.418 176.870 0.137 0.000 1.106 46 L CA -0.295 54.648 54.840 0.171 0.000 0.824 46 L CB 0.751 42.855 42.059 0.076 0.000 1.142 46 L HN 0.586 nan 8.230 nan 0.000 0.443 47 T N 4.571 119.220 114.554 0.159 0.000 2.788 47 T HA 0.393 4.743 4.350 0.000 0.000 0.296 47 T C -0.395 174.448 174.700 0.237 0.000 1.009 47 T CA -0.406 61.778 62.100 0.139 0.000 0.949 47 T CB 1.069 69.976 68.868 0.064 0.000 0.946 47 T HN 0.196 nan 8.240 nan 0.000 0.453 48 L N 3.857 125.290 121.223 0.349 0.000 2.305 48 L HA 0.773 5.113 4.340 0.000 0.000 0.281 48 L C 0.374 177.445 176.870 0.334 0.000 1.085 48 L CA 0.449 55.534 54.840 0.408 0.000 0.813 48 L CB 0.497 42.916 42.059 0.599 0.000 1.157 48 L HN 0.744 nan 8.230 nan 0.000 0.436 49 G N 1.528 110.445 108.800 0.194 0.000 2.694 49 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 49 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 49 G C 0.177 174.994 174.900 -0.138 0.000 1.386 49 G CA -0.261 44.800 45.100 -0.064 0.000 0.872 49 G HN 1.216 nan 8.290 nan 0.000 0.475 50 G N -1.554 107.047 108.800 -0.333 0.000 2.148 50 G HA2 -0.153 3.808 3.960 0.000 0.000 0.254 50 G HA3 -0.153 3.808 3.960 0.000 0.000 0.254 50 G C 0.365 175.180 174.900 -0.142 0.000 0.981 50 G CA 1.162 46.143 45.100 -0.198 0.000 0.670 50 G HN 1.767 nan 8.290 nan 0.000 0.528 51 Y N -0.556 119.757 120.300 0.021 0.000 2.298 51 Y HA 0.738 5.288 4.550 0.000 0.000 0.329 51 Y C 0.819 176.727 175.900 0.012 0.000 1.293 51 Y CA -1.588 56.521 58.100 0.014 0.000 1.388 51 Y CB 0.641 39.113 38.460 0.020 0.000 1.309 51 Y HN 0.221 nan 8.280 nan 0.000 0.544 52 K N 0.676 121.217 120.400 0.235 0.000 2.355 52 K HA 0.111 4.431 4.320 0.000 0.000 0.270 52 K C -0.493 176.225 176.600 0.195 0.000 1.003 52 K CA -0.253 56.120 56.287 0.143 0.000 0.957 52 K CB 0.346 32.901 32.500 0.093 0.000 0.939 52 K HN 0.890 nan 8.250 nan 0.000 0.482 53 T N 2.383 117.005 114.554 0.114 0.000 2.866 53 T HA 0.128 4.479 4.350 0.000 0.000 0.293 53 T C 1.062 175.820 174.700 0.096 0.000 1.005 53 T CA 0.933 63.097 62.100 0.107 0.000 1.162 53 T CB 0.269 69.172 68.868 0.058 0.000 0.968 53 T HN 0.891 nan 8.240 nan 0.000 0.530 54 G N 3.028 111.887 108.800 0.099 0.000 2.194 54 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 54 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 54 G C 0.369 175.289 174.900 0.034 0.000 0.987 54 G CA -0.110 45.024 45.100 0.058 0.000 0.635 54 G HN 0.877 nan 8.290 nan 0.000 0.520 55 T N 2.491 117.069 114.554 0.040 0.000 2.891 55 T HA 0.415 4.765 4.350 0.000 0.000 0.296 55 T C 0.998 175.636 174.700 -0.103 0.000 1.025 55 T CA 1.209 63.279 62.100 -0.050 0.000 1.149 55 T CB 0.872 69.662 68.868 -0.130 0.000 1.007 55 T HN 1.116 nan 8.240 nan 0.000 0.528 56 T N -0.758 113.746 114.554 -0.083 0.000 2.943 56 T HA 0.401 4.751 4.350 0.000 0.000 0.284 56 T C 1.685 176.344 174.700 -0.067 0.000 1.015 56 T CA -0.405 61.659 62.100 -0.060 0.000 1.042 56 T CB 1.446 70.296 68.868 -0.029 0.000 1.055 56 T HN 0.480 nan 8.240 nan 0.000 0.500 57 S N 0.703 116.394 115.700 -0.014 0.000 2.440 57 S HA -0.187 4.283 4.470 0.000 0.000 0.240 57 S C 1.862 176.445 174.600 -0.028 0.000 1.014 57 S CA 1.597 59.814 58.200 0.028 0.000 0.980 57 S CB -1.614 61.648 63.200 0.102 0.000 0.775 57 S HN 0.993 nan 8.310 nan 0.000 0.499 58 T N -1.173 113.359 114.554 -0.036 0.000 3.055 58 T HA 0.145 4.495 4.350 0.000 0.000 0.265 58 T C 1.713 176.368 174.700 -0.075 0.000 1.111 58 T CA 0.965 63.036 62.100 -0.049 0.000 1.118 58 T CB -0.512 68.336 68.868 -0.035 0.000 0.909 58 T HN 0.368 nan 8.240 nan 0.000 0.501 59 S N 0.637 116.285 115.700 -0.087 0.000 2.603 59 S HA 0.234 4.704 4.470 0.000 0.000 0.220 59 S C 0.518 175.026 174.600 -0.154 0.000 0.967 59 S CA -0.198 57.941 58.200 -0.102 0.000 0.920 59 S CB -0.112 63.034 63.200 -0.089 0.000 0.773 59 S HN 0.385 nan 8.310 nan 0.000 0.529 60 V N 3.058 122.851 119.914 -0.202 0.000 2.398 60 V HA 0.455 4.576 4.120 0.000 0.000 0.286 60 V C -0.330 175.542 176.094 -0.370 0.000 1.026 60 V CA -0.906 61.187 62.300 -0.347 0.000 0.868 60 V CB 1.485 33.049 31.823 -0.432 0.000 0.982 60 V HN 0.148 nan 8.190 nan 0.000 0.443 61 N N 3.850 122.302 118.700 -0.413 0.000 2.531 61 N HA 0.446 5.186 4.740 0.000 0.000 0.268 61 N C -1.208 174.072 175.510 -0.382 0.000 1.023 61 N CA -0.462 52.405 53.050 -0.306 0.000 0.896 61 N CB 0.829 39.211 38.487 -0.175 0.000 1.233 61 N HN 0.414 nan 8.380 nan 0.000 0.512 62 F N 1.642 121.502 119.950 -0.150 0.000 2.438 62 F HA 0.300 4.827 4.527 0.000 0.000 0.356 62 F C 1.361 177.104 175.800 -0.096 0.000 1.099 62 F CA -0.171 57.753 58.000 -0.126 0.000 1.185 62 F CB 1.100 40.014 39.000 -0.144 0.000 1.115 62 F HN 0.298 nan 8.300 nan 0.000 0.526 63 T N -0.245 114.357 114.554 0.080 0.000 2.924 63 T HA 0.735 5.085 4.350 0.000 0.000 0.291 63 T C -1.110 173.591 174.700 0.002 0.000 1.045 63 T CA -0.883 61.229 62.100 0.020 0.000 1.015 63 T CB 2.348 71.207 68.868 -0.016 0.000 1.103 63 T HN 0.510 nan 8.240 nan 0.000 0.496 64 D N 0.181 120.566 120.400 -0.025 0.000 2.610 64 D HA 0.596 5.236 4.640 0.000 0.000 0.271 64 D C 1.171 177.441 176.300 -0.050 0.000 1.174 64 D CA -0.583 53.382 54.000 -0.058 0.000 0.949 64 D CB 0.965 41.702 40.800 -0.105 0.000 1.430 64 D HN 0.655 nan 8.370 nan 0.000 0.467 65 A N 0.136 122.919 122.820 -0.061 0.000 1.930 65 A HA 0.167 4.487 4.320 0.000 0.000 0.217 65 A C 2.110 179.673 177.584 -0.036 0.000 1.175 65 A CA 2.374 54.383 52.037 -0.047 0.000 0.627 65 A CB -1.302 17.667 19.000 -0.052 0.000 0.815 65 A HN 0.765 nan 8.150 nan 0.000 0.443 66 A N -1.325 121.472 122.820 -0.039 0.000 1.978 66 A HA 0.228 4.548 4.320 0.000 0.000 0.220 66 A C 2.236 179.818 177.584 -0.004 0.000 1.170 66 A CA 1.863 53.889 52.037 -0.018 0.000 0.636 66 A CB -1.305 17.686 19.000 -0.014 0.000 0.810 66 A HN 1.994 nan 8.150 nan 0.000 0.448 67 G N -0.723 108.073 108.800 -0.007 0.000 2.179 67 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 67 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 67 G C -0.071 174.835 174.900 0.011 0.000 1.010 67 G CA 0.575 45.674 45.100 -0.003 0.000 0.736 67 G HN 0.647 nan 8.290 nan 0.000 0.513 68 D N 1.085 121.506 120.400 0.036 0.000 2.358 68 D HA 0.414 5.054 4.640 0.000 0.000 0.258 68 D C -1.809 174.502 176.300 0.019 0.000 1.223 68 D CA -1.458 52.583 54.000 0.069 0.000 0.886 68 D CB 0.793 41.685 40.800 0.154 0.000 1.120 68 D HN 0.154 nan 8.370 nan 0.000 0.482 69 P HA 0.048 nan 4.420 nan 0.000 0.264 69 P C 0.339 177.464 177.300 -0.291 0.000 1.193 69 P CA 0.336 63.372 63.100 -0.107 0.000 0.763 69 P CB 0.487 32.138 31.700 -0.083 0.000 0.810 70 M N -0.658 118.751 119.600 -0.318 0.000 2.983 70 M HA -0.251 4.229 4.480 0.000 0.000 0.203 70 M C -0.724 175.264 176.300 -0.521 0.000 0.601 70 M CA 1.550 56.527 55.300 -0.540 0.000 0.778 70 M CB -1.669 30.389 32.600 -0.904 0.000 2.782 70 M HN 0.333 nan 8.290 nan 0.000 0.290 71 Y N 0.579 120.902 120.300 0.039 0.000 2.462 71 Y HA 0.741 5.291 4.550 0.000 0.000 0.346 71 Y C -0.078 175.841 175.900 0.032 0.000 0.976 71 Y CA -1.326 56.802 58.100 0.047 0.000 1.044 71 Y CB 1.311 39.802 38.460 0.052 0.000 1.230 71 Y HN -0.035 nan 8.280 nan 0.000 0.455 72 L N 2.855 124.211 121.223 0.221 0.000 2.307 72 L HA 0.522 4.863 4.340 0.000 0.000 0.282 72 L C -0.411 176.522 176.870 0.104 0.000 1.051 72 L CA -0.490 54.408 54.840 0.096 0.000 0.804 72 L CB 1.518 43.608 42.059 0.053 0.000 1.197 72 L HN 0.670 nan 8.230 nan 0.000 0.431 73 T N 2.564 117.105 114.554 -0.023 0.000 2.758 73 T HA 0.519 4.869 4.350 0.000 0.000 0.285 73 T C -0.518 174.071 174.700 -0.184 0.000 0.981 73 T CA -0.318 61.757 62.100 -0.041 0.000 0.965 73 T CB 0.598 69.455 68.868 -0.018 0.000 0.927 73 T HN 0.058 nan 8.240 nan 0.000 0.448 74 F N 1.891 121.572 119.950 -0.448 0.000 2.422 74 F HA 0.552 5.079 4.527 0.000 0.000 0.333 74 F C 1.042 176.765 175.800 -0.129 0.000 1.095 74 F CA -0.662 57.096 58.000 -0.404 0.000 1.038 74 F CB 1.659 40.152 39.000 -0.845 0.000 1.156 74 F HN 0.385 nan 8.300 nan 0.000 0.483 75 T N 1.084 115.726 114.554 0.147 0.000 2.863 75 T HA 0.431 4.781 4.350 0.000 0.000 0.285 75 T C -0.308 174.326 174.700 -0.110 0.000 1.009 75 T CA -0.997 61.159 62.100 0.095 0.000 0.989 75 T CB 1.491 70.352 68.868 -0.011 0.000 1.004 75 T HN 0.620 nan 8.240 nan 0.000 0.455 76 S N 2.084 117.559 115.700 -0.375 0.000 2.596 76 S HA 0.201 4.671 4.470 0.000 0.000 0.260 76 S C 0.297 174.721 174.600 -0.293 0.000 1.336 76 S CA -0.396 57.374 58.200 -0.716 0.000 0.993 76 S CB 0.580 63.489 63.200 -0.486 0.000 0.923 76 S HN 0.630 nan 8.310 nan 0.000 0.567 77 Q N 0.134 119.795 119.800 -0.232 0.000 2.165 77 Q HA 0.222 4.562 4.340 0.000 0.000 0.245 77 Q C -0.422 175.533 176.000 -0.076 0.000 0.841 77 Q CA -0.059 55.674 55.803 -0.116 0.000 1.078 77 Q CB 0.520 29.212 28.738 -0.077 0.000 1.169 77 Q HN 0.857 nan 8.270 nan 0.000 0.475 78 D N -2.285 118.070 120.400 -0.075 0.000 2.395 78 D HA 0.174 4.814 4.640 0.000 0.000 0.213 78 D C 1.155 177.429 176.300 -0.044 0.000 1.110 78 D CA 0.385 54.365 54.000 -0.033 0.000 0.835 78 D CB 0.135 40.944 40.800 0.016 0.000 0.965 78 D HN 0.162 nan 8.370 nan 0.000 0.505 79 G N 0.922 109.681 108.800 -0.068 0.000 2.184 79 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 79 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 79 G C 0.913 175.749 174.900 -0.105 0.000 0.975 79 G CA 0.380 45.437 45.100 -0.071 0.000 0.642 79 G HN 0.380 nan 8.290 nan 0.000 0.536 80 N N 1.204 119.803 118.700 -0.168 0.000 2.280 80 N HA 0.097 4.837 4.740 0.000 0.000 0.192 80 N C 1.009 176.278 175.510 -0.402 0.000 1.109 80 N CA 0.490 53.359 53.050 -0.301 0.000 0.855 80 N CB -0.148 38.106 38.487 -0.387 0.000 0.974 80 N HN 0.500 nan 8.380 nan 0.000 0.482 81 N N 1.149 119.696 118.700 -0.256 0.000 2.725 81 N HA -0.193 4.548 4.740 0.000 0.000 0.249 81 N C -0.970 174.481 175.510 -0.098 0.000 1.103 81 N CA 0.615 53.576 53.050 -0.147 0.000 0.707 81 N CB -1.829 36.600 38.487 -0.096 0.000 1.043 81 N HN 0.457 nan 8.380 nan 0.000 0.553 82 H N 1.127 120.237 119.070 0.067 0.000 2.964 82 H HA 0.174 4.730 4.556 0.000 0.000 0.328 82 H C 0.893 176.397 175.328 0.293 0.000 1.030 82 H CA 0.713 56.872 56.048 0.186 0.000 1.445 82 H CB 0.703 30.629 29.762 0.274 0.000 1.449 82 H HN 0.299 nan 8.280 nan 0.000 0.581 83 Q N 2.296 122.331 119.800 0.392 0.000 2.397 83 Q HA 0.439 4.779 4.340 0.000 0.000 0.275 83 Q C -0.918 175.280 176.000 0.329 0.000 1.090 83 Q CA -0.907 55.084 55.803 0.315 0.000 0.809 83 Q CB 2.744 31.572 28.738 0.150 0.000 1.362 83 Q HN 0.554 nan 8.270 nan 0.000 0.431 84 F N -1.719 118.338 119.950 0.178 0.000 2.576 84 F HA 0.760 5.287 4.527 0.000 0.000 0.313 84 F C -0.340 175.523 175.800 0.105 0.000 1.078 84 F CA -0.967 57.069 58.000 0.059 0.000 0.921 84 F CB 1.307 40.259 39.000 -0.079 0.000 1.232 84 F HN 0.410 nan 8.300 nan 0.000 0.459 85 T N -0.441 114.198 114.554 0.142 0.000 2.934 85 T HA 0.793 5.143 4.350 0.000 0.000 0.283 85 T C -0.283 174.501 174.700 0.141 0.000 1.005 85 T CA -0.108 62.031 62.100 0.064 0.000 1.041 85 T CB 1.579 70.392 68.868 -0.093 0.000 1.042 85 T HN 1.106 nan 8.240 nan 0.000 0.505 86 T N -1.409 113.248 114.554 0.171 0.000 2.883 86 T HA 0.691 5.041 4.350 0.000 0.000 0.301 86 T C -1.015 173.857 174.700 0.288 0.000 1.158 86 T CA -1.218 61.011 62.100 0.215 0.000 1.007 86 T CB 1.900 70.936 68.868 0.280 0.000 1.186 86 T HN 1.042 nan 8.240 nan 0.000 0.499 87 K N 0.284 120.846 120.400 0.270 0.000 2.295 87 K HA 0.800 5.120 4.320 0.000 0.000 0.239 87 K C -1.405 175.315 176.600 0.200 0.000 0.991 87 K CA -1.107 55.357 56.287 0.296 0.000 0.845 87 K CB 2.115 34.808 32.500 0.323 0.000 1.197 87 K HN 0.387 nan 8.250 nan 0.000 0.441 88 V N 2.678 122.684 119.914 0.154 0.000 2.376 88 V HA 0.430 4.550 4.120 0.000 0.000 0.287 88 V C -0.685 175.526 176.094 0.195 0.000 1.015 88 V CA -0.627 61.739 62.300 0.110 0.000 0.834 88 V CB 0.669 32.445 31.823 -0.079 0.000 1.001 88 V HN 0.677 nan 8.190 nan 0.000 0.428 89 I N 3.969 124.710 120.570 0.286 0.000 2.534 89 I HA 0.547 4.717 4.170 0.000 0.000 0.286 89 I C 0.738 177.108 176.117 0.422 0.000 1.094 89 I CA -0.300 61.199 61.300 0.333 0.000 1.055 89 I CB 2.103 40.260 38.000 0.262 0.000 1.225 89 I HN 0.688 nan 8.210 nan 0.000 0.435 90 G N 5.265 114.306 108.800 0.401 0.000 2.557 90 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 90 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 90 G C -0.633 174.428 174.900 0.269 0.000 1.237 90 G CA -0.381 44.813 45.100 0.157 0.000 0.978 90 G HN 0.356 nan 8.290 nan 0.000 0.498 91 K N 0.738 121.287 120.400 0.248 0.000 2.443 91 K HA 0.272 4.592 4.320 0.000 0.000 0.252 91 K C -0.717 175.950 176.600 0.111 0.000 0.933 91 K CA -0.659 55.747 56.287 0.199 0.000 0.792 91 K CB 2.119 34.743 32.500 0.208 0.000 1.185 91 K HN 0.776 nan 8.250 nan 0.000 0.425 92 D N -0.128 120.335 120.400 0.105 0.000 2.447 92 D HA 0.022 4.662 4.640 0.000 0.000 0.265 92 D C 0.946 177.270 176.300 0.041 0.000 1.250 92 D CA -0.316 53.732 54.000 0.079 0.000 1.046 92 D CB 0.396 41.273 40.800 0.127 0.000 1.095 92 D HN 0.309 nan 8.370 nan 0.000 0.555 93 S N -0.991 114.729 115.700 0.034 0.000 2.474 93 S HA -0.126 4.344 4.470 0.000 0.000 0.235 93 S C 1.321 175.898 174.600 -0.038 0.000 0.997 93 S CA 0.338 58.541 58.200 0.006 0.000 0.949 93 S CB -0.423 62.786 63.200 0.016 0.000 0.766 93 S HN 0.520 nan 8.310 nan 0.000 0.517 94 R N 0.712 121.171 120.500 -0.067 0.000 2.427 94 R HA 0.229 4.569 4.340 0.000 0.000 0.262 94 R C -0.254 175.782 176.300 -0.440 0.000 0.943 94 R CA 0.433 56.396 56.100 -0.229 0.000 1.081 94 R CB -0.221 29.944 30.300 -0.226 0.000 1.166 94 R HN 0.323 nan 8.270 nan 0.000 0.534 95 D N -0.282 119.978 120.400 -0.235 0.000 3.041 95 D HA -0.182 4.458 4.640 0.000 0.000 0.220 95 D C -0.882 175.302 176.300 -0.193 0.000 1.157 95 D CA 0.704 54.590 54.000 -0.189 0.000 0.876 95 D CB -1.187 39.497 40.800 -0.193 0.000 1.107 95 D HN 0.185 nan 8.370 nan 0.000 0.422 96 F N 0.616 120.588 119.950 0.038 0.000 2.382 96 F HA 0.292 4.819 4.527 0.000 0.000 0.331 96 F C 1.434 177.272 175.800 0.064 0.000 1.121 96 F CA -0.942 57.084 58.000 0.044 0.000 1.183 96 F CB 0.566 39.589 39.000 0.038 0.000 1.207 96 F HN -0.191 nan 8.300 nan 0.000 0.555 97 D N 2.353 122.929 120.400 0.293 0.000 2.455 97 D HA 0.160 4.800 4.640 0.000 0.000 0.241 97 D C -0.117 176.304 176.300 0.201 0.000 1.138 97 D CA 0.592 54.721 54.000 0.215 0.000 0.877 97 D CB 0.657 41.564 40.800 0.179 0.000 1.187 97 D HN 0.224 nan 8.370 nan 0.000 0.451 98 I N 1.322 122.018 120.570 0.211 0.000 2.354 98 I HA 0.097 4.267 4.170 0.000 0.000 0.286 98 I C 0.213 176.492 176.117 0.270 0.000 1.007 98 I CA -0.482 60.948 61.300 0.218 0.000 1.167 98 I CB 1.404 39.530 38.000 0.209 0.000 1.320 98 I HN 0.085 nan 8.210 nan 0.000 0.458 99 S N 8.841 124.657 115.700 0.193 0.000 2.474 99 S HA 0.442 4.912 4.470 0.000 0.000 0.320 99 S C -2.155 172.510 174.600 0.109 0.000 1.067 99 S CA -1.559 56.734 58.200 0.155 0.000 1.127 99 S CB 0.500 63.760 63.200 0.099 0.000 0.971 99 S HN 0.356 nan 8.310 nan 0.000 0.472 100 P HA 0.159 nan 4.420 nan 0.000 0.273 100 P C -0.732 176.548 177.300 -0.033 0.000 1.250 100 P CA -0.481 62.592 63.100 -0.047 0.000 0.793 100 P CB 0.584 32.126 31.700 -0.264 0.000 1.011 101 K N 0.193 120.547 120.400 -0.078 0.000 2.326 101 K HA 0.319 4.639 4.320 0.000 0.000 0.275 101 K C -0.482 176.101 176.600 -0.029 0.000 1.018 101 K CA -0.315 55.934 56.287 -0.063 0.000 0.962 101 K CB 0.389 32.838 32.500 -0.084 0.000 0.953 101 K HN 0.216 nan 8.250 nan 0.000 0.475 102 V N 4.201 124.104 119.914 -0.019 0.000 2.409 102 V HA 0.092 4.212 4.120 0.000 0.000 0.290 102 V C -0.265 175.811 176.094 -0.030 0.000 1.017 102 V CA -0.986 61.324 62.300 0.018 0.000 0.841 102 V CB 1.134 32.972 31.823 0.026 0.000 1.003 102 V HN 0.868 nan 8.190 nan 0.000 0.426 103 N N 4.232 122.923 118.700 -0.015 0.000 2.725 103 N HA -0.217 4.523 4.740 0.000 0.000 0.251 103 N C 1.225 176.707 175.510 -0.047 0.000 1.031 103 N CA 1.425 54.457 53.050 -0.030 0.000 0.720 103 N CB -0.875 37.597 38.487 -0.024 0.000 0.930 103 N HN 1.533 nan 8.380 nan 0.000 0.543 104 G N -1.080 107.688 108.800 -0.052 0.000 2.205 104 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 104 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 104 G C -0.174 174.690 174.900 -0.059 0.000 0.980 104 G CA 0.898 45.966 45.100 -0.054 0.000 0.632 104 G HN 0.571 nan 8.290 nan 0.000 0.533 105 E N -0.071 120.087 120.200 -0.070 0.000 2.317 105 E HA 0.459 4.810 4.350 0.000 0.000 0.270 105 E C -0.346 176.204 176.600 -0.082 0.000 0.885 105 E CA -0.866 55.487 56.400 -0.078 0.000 0.760 105 E CB 1.274 30.914 29.700 -0.100 0.000 1.227 105 E HN 0.287 nan 8.360 nan 0.000 0.434 110 D N 2.278 122.684 120.400 0.010 0.000 2.660 110 D HA 0.289 4.929 4.640 0.000 0.000 0.253 110 D C -0.571 175.743 176.300 0.024 0.000 1.256 110 D CA 0.647 54.650 54.000 0.004 0.000 0.914 110 D CB 0.800 41.597 40.800 -0.004 0.000 1.137 110 D HN 0.157 nan 8.370 nan 0.000 0.542 111 D N 2.418 122.823 120.400 0.009 0.000 2.347 111 D HA 0.282 4.922 4.640 0.000 0.000 0.235 111 D C -0.919 175.391 176.300 0.018 0.000 1.149 111 D CA -0.357 53.650 54.000 0.012 0.000 0.850 111 D CB 0.675 41.474 40.800 -0.001 0.000 1.061 111 D HN -0.049 nan 8.370 nan 0.000 0.487 112 V N 3.871 123.804 119.914 0.032 0.000 2.864 112 V HA 0.353 4.473 4.120 0.000 0.000 0.314 112 V C -0.142 175.966 176.094 0.023 0.000 1.073 112 V CA -0.940 61.383 62.300 0.039 0.000 0.956 112 V CB 2.393 34.256 31.823 0.066 0.000 1.023 112 V HN 0.295 nan 8.190 nan 0.000 0.435 113 V N 5.474 125.401 119.914 0.022 0.000 2.455 113 V HA 0.260 4.380 4.120 0.000 0.000 0.273 113 V C 0.372 176.472 176.094 0.009 0.000 1.045 113 V CA -0.274 62.033 62.300 0.012 0.000 0.976 113 V CB 0.896 32.733 31.823 0.024 0.000 0.993 113 V HN 0.578 nan 8.190 nan 0.000 0.475 114 L N 4.092 125.294 121.223 -0.034 0.000 2.499 114 L HA 0.261 4.601 4.340 0.000 0.000 0.281 114 L C 1.106 178.021 176.870 0.074 0.000 1.234 114 L CA 0.069 54.880 54.840 -0.049 0.000 0.839 114 L CB 0.130 41.987 42.059 -0.335 0.000 1.104 114 L HN 0.782 nan 8.230 nan 0.000 0.500 115 A N 1.944 124.819 122.820 0.092 0.000 2.448 115 A HA 0.200 4.520 4.320 0.000 0.000 0.239 115 A C 0.382 178.076 177.584 0.184 0.000 1.080 115 A CA -0.275 51.825 52.037 0.106 0.000 0.779 115 A CB -0.063 18.968 19.000 0.052 0.000 1.026 115 A HN 0.718 nan 8.150 nan 0.000 0.499 116 T N 1.539 116.156 114.554 0.104 0.000 2.867 116 T HA 0.417 4.767 4.350 0.000 0.000 0.297 116 T C 1.563 176.267 174.700 0.006 0.000 0.989 116 T CA 1.461 63.601 62.100 0.067 0.000 1.159 116 T CB 0.138 69.026 68.868 0.033 0.000 0.928 116 T HN 1.996 nan 8.240 nan 0.000 0.538 117 G N 3.761 112.505 108.800 -0.094 0.000 5.045 117 G HA2 -0.278 3.682 3.960 0.000 0.000 0.229 117 G HA3 -0.278 3.682 3.960 0.000 0.000 0.229 117 G C 0.305 175.024 174.900 -0.301 0.000 1.440 117 G CA 0.371 45.356 45.100 -0.192 0.000 0.936 117 G HN 1.563 nan 8.290 nan 0.000 0.690 118 S N -0.592 115.053 115.700 -0.091 0.000 2.618 118 S HA 0.759 5.229 4.470 0.000 0.000 0.277 118 S C -1.133 173.537 174.600 0.116 0.000 1.138 118 S CA 0.362 58.566 58.200 0.006 0.000 0.844 118 S CB 2.666 65.859 63.200 -0.011 0.000 1.127 118 S HN 1.389 nan 8.310 nan 0.000 0.474 119 Q N 0.870 120.748 119.800 0.131 0.000 2.263 119 Q HA 0.465 4.805 4.340 0.000 0.000 0.266 119 Q C -2.220 173.619 176.000 -0.268 0.000 1.002 119 Q CA -0.144 55.605 55.803 -0.090 0.000 0.790 119 Q CB 1.651 30.327 28.738 -0.103 0.000 1.272 119 Q HN 0.713 nan 8.270 nan 0.000 0.435 120 D N 3.255 123.413 120.400 -0.403 0.000 2.308 120 D HA 0.309 4.949 4.640 0.000 0.000 0.251 120 D C -0.855 174.882 176.300 -0.937 0.000 1.127 120 D CA 0.500 54.179 54.000 -0.534 0.000 0.876 120 D CB 0.395 40.869 40.800 -0.544 0.000 1.176 120 D HN 0.377 nan 8.370 nan 0.000 0.446 121 F N 1.699 121.382 119.950 -0.444 0.000 2.493 121 F HA 0.393 4.920 4.527 0.000 0.000 0.329 121 F C -0.133 175.386 175.800 -0.468 0.000 1.126 121 F CA -1.042 56.716 58.000 -0.403 0.000 0.937 121 F CB 1.010 39.923 39.000 -0.145 0.000 1.146 121 F HN 0.122 nan 8.300 nan 0.000 0.442 122 F N 2.585 122.643 119.950 0.180 0.000 2.404 122 F HA 0.470 4.997 4.527 0.000 0.000 0.345 122 F C 0.055 175.929 175.800 0.123 0.000 1.110 122 F CA -1.109 56.956 58.000 0.109 0.000 1.130 122 F CB 0.825 39.865 39.000 0.066 0.000 1.129 122 F HN 0.006 nan 8.300 nan 0.000 0.500 123 V N 5.353 125.432 119.914 0.274 0.000 2.389 123 V HA 0.326 4.446 4.120 0.000 0.000 0.264 123 V C 0.159 176.375 176.094 0.204 0.000 1.049 123 V CA -0.617 61.825 62.300 0.238 0.000 0.932 123 V CB 0.254 32.264 31.823 0.312 0.000 1.011 123 V HN 0.590 nan 8.190 nan 0.000 0.475 124 R N 3.055 123.664 120.500 0.181 0.000 2.393 124 R HA 0.446 4.786 4.340 0.000 0.000 0.310 124 R C 0.263 176.624 176.300 0.102 0.000 0.968 124 R CA -0.362 55.812 56.100 0.123 0.000 0.867 124 R CB 2.009 32.382 30.300 0.122 0.000 1.124 124 R HN 0.789 nan 8.270 nan 0.000 0.450 125 S N 1.991 117.716 115.700 0.043 0.000 2.562 125 S HA 0.200 4.670 4.470 0.000 0.000 0.281 125 S C 1.192 175.804 174.600 0.019 0.000 1.333 125 S CA -0.368 57.846 58.200 0.023 0.000 1.052 125 S CB 0.670 63.811 63.200 -0.098 0.000 0.884 125 S HN 0.582 nan 8.310 nan 0.000 0.506 126 I N 2.045 122.630 120.570 0.025 0.000 3.341 126 I HA 0.486 4.657 4.170 0.000 0.000 0.243 126 I C 1.377 177.469 176.117 -0.042 0.000 1.094 126 I CA 0.469 61.747 61.300 -0.037 0.000 1.507 126 I CB -0.049 37.865 38.000 -0.143 0.000 1.441 126 I HN 0.897 nan 8.210 nan 0.000 0.465 127 G N -0.146 108.651 108.800 -0.005 0.000 2.315 127 G HA2 0.136 4.097 3.960 0.000 0.000 0.294 127 G HA3 0.136 4.097 3.960 0.000 0.000 0.294 127 G C -1.219 173.716 174.900 0.058 0.000 1.300 127 G CA -0.357 44.733 45.100 -0.017 0.000 0.843 127 G HN 0.070 nan 8.290 nan 0.000 0.527 128 S N -0.640 115.081 115.700 0.035 0.000 2.558 128 S HA 0.135 4.605 4.470 0.000 0.000 0.291 128 S C 1.561 176.208 174.600 0.079 0.000 1.306 128 S CA 0.434 58.689 58.200 0.091 0.000 1.056 128 S CB 0.609 63.840 63.200 0.052 0.000 0.836 128 S HN 0.536 nan 8.310 nan 0.000 0.504 129 K N 2.292 122.757 120.400 0.107 0.000 2.362 129 K HA 0.069 4.389 4.320 0.000 0.000 0.200 129 K C 0.883 177.520 176.600 0.061 0.000 1.046 129 K CA 0.779 57.109 56.287 0.073 0.000 0.952 129 K CB -0.242 32.307 32.500 0.082 0.000 0.753 129 K HN 0.847 nan 8.250 nan 0.000 0.466 130 G N -0.615 108.229 108.800 0.073 0.000 2.277 130 G HA2 0.354 4.314 3.960 0.000 0.000 0.272 130 G HA3 0.354 4.314 3.960 0.000 0.000 0.272 130 G C -0.423 174.524 174.900 0.078 0.000 1.692 130 G CA -0.576 44.560 45.100 0.059 0.000 0.926 130 G HN 0.359 nan 8.290 nan 0.000 0.720 131 G N 0.281 109.117 108.800 0.061 0.000 2.781 131 G HA2 0.163 4.123 3.960 0.000 0.000 0.683 131 G HA3 0.163 4.123 3.960 0.000 0.000 0.683 131 G C -0.188 174.750 174.900 0.065 0.000 1.390 131 G CA -0.093 45.050 45.100 0.071 0.000 0.850 131 G HN 1.070 nan 8.290 nan 0.000 0.557 132 K N -0.032 120.394 120.400 0.043 0.000 2.322 132 K HA 0.489 4.809 4.320 0.000 0.000 0.283 132 K C 0.697 177.245 176.600 -0.087 0.000 1.042 132 K CA -0.347 55.932 56.287 -0.014 0.000 0.958 132 K CB 0.869 33.354 32.500 -0.024 0.000 0.984 132 K HN 0.420 nan 8.250 nan 0.000 0.473 133 L N 2.481 123.638 121.223 -0.110 0.000 2.371 133 L HA 0.291 4.631 4.340 0.000 0.000 0.272 133 L C 0.326 177.040 176.870 -0.260 0.000 1.124 133 L CA -0.526 54.212 54.840 -0.170 0.000 0.816 133 L CB 1.100 43.106 42.059 -0.088 0.000 1.129 133 L HN 0.695 nan 8.230 nan 0.000 0.448 134 A N 2.602 125.178 122.820 -0.405 0.000 2.306 134 A HA 0.744 5.064 4.320 0.000 0.000 0.314 134 A C 0.176 177.813 177.584 0.088 0.000 1.164 134 A CA -0.468 51.469 52.037 -0.166 0.000 0.822 134 A CB 0.997 19.895 19.000 -0.169 0.000 1.130 134 A HN 0.798 nan 8.150 nan 0.000 0.496 135 A N 1.110 123.967 122.820 0.063 0.000 2.466 135 A HA 0.658 4.978 4.320 0.000 0.000 0.238 135 A C 0.908 178.599 177.584 0.177 0.000 1.074 135 A CA 0.776 52.880 52.037 0.111 0.000 0.774 135 A CB -0.093 18.933 19.000 0.042 0.000 1.015 135 A HN 2.723 nan 8.150 nan 0.000 0.498 136 G N 0.793 109.726 108.800 0.221 0.000 2.362 136 G HA2 0.338 4.298 3.960 0.000 0.000 0.288 136 G HA3 0.338 4.298 3.960 0.000 0.000 0.288 136 G C -1.433 173.638 174.900 0.285 0.000 1.305 136 G CA -0.968 44.248 45.100 0.193 0.000 0.910 136 G HN 0.682 nan 8.290 nan 0.000 0.518 137 K N -0.185 120.321 120.400 0.177 0.000 2.205 137 K HA 0.586 4.906 4.320 0.000 0.000 0.279 137 K C -1.306 175.402 176.600 0.179 0.000 1.027 137 K CA -0.164 56.255 56.287 0.220 0.000 0.932 137 K CB 1.279 33.853 32.500 0.123 0.000 1.032 137 K HN 0.443 nan 8.250 nan 0.000 0.466 138 Y N -0.254 120.174 120.300 0.214 0.000 2.462 138 Y HA 0.312 4.862 4.550 0.000 0.000 0.346 138 Y C 0.647 176.726 175.900 0.298 0.000 0.976 138 Y CA -0.634 57.635 58.100 0.282 0.000 1.044 138 Y CB 2.218 40.950 38.460 0.453 0.000 1.230 138 Y HN 0.652 nan 8.280 nan 0.000 0.455 139 T N -1.374 113.347 114.554 0.278 0.000 2.883 139 T HA 0.672 5.022 4.350 0.000 0.000 0.296 139 T C -1.755 172.778 174.700 -0.279 0.000 1.117 139 T CA -0.774 61.361 62.100 0.058 0.000 1.006 139 T CB 2.482 71.338 68.868 -0.020 0.000 1.191 139 T HN 0.428 nan 8.240 nan 0.000 0.508 140 D N 0.243 120.316 120.400 -0.546 0.000 2.763 140 D HA 0.528 5.168 4.640 0.000 0.000 0.235 140 D C -0.649 175.407 176.300 -0.407 0.000 1.334 140 D CA -0.285 53.343 54.000 -0.619 0.000 0.950 140 D CB 1.793 41.925 40.800 -1.115 0.000 1.433 140 D HN 0.957 nan 8.370 nan 0.000 0.580 141 A N 3.150 125.818 122.820 -0.253 0.000 2.395 141 A HA 0.510 4.830 4.320 0.000 0.000 0.286 141 A C -0.227 177.266 177.584 -0.152 0.000 1.193 141 A CA -0.278 51.656 52.037 -0.171 0.000 0.852 141 A CB 0.236 19.169 19.000 -0.111 0.000 1.118 141 A HN 0.374 nan 8.150 nan 0.000 0.524 142 V N 3.677 123.510 119.914 -0.134 0.000 2.398 142 V HA 0.407 4.527 4.120 0.000 0.000 0.286 142 V C 0.413 176.512 176.094 0.008 0.000 1.026 142 V CA -0.237 62.021 62.300 -0.069 0.000 0.868 142 V CB 1.706 33.479 31.823 -0.083 0.000 0.982 142 V HN 0.904 nan 8.190 nan 0.000 0.443 143 T N 4.320 118.891 114.554 0.028 0.000 2.859 143 T HA 0.535 4.886 4.350 0.000 0.000 0.281 143 T C -0.559 174.171 174.700 0.050 0.000 1.005 143 T CA -0.332 61.786 62.100 0.030 0.000 1.025 143 T CB 1.897 70.760 68.868 -0.008 0.000 0.977 143 T HN 0.429 nan 8.240 nan 0.000 0.458 144 V N 3.264 123.180 119.914 0.005 0.000 2.495 144 V HA 0.594 4.714 4.120 0.000 0.000 0.298 144 V C -0.521 175.479 176.094 -0.155 0.000 1.031 144 V CA -0.302 61.894 62.300 -0.172 0.000 0.871 144 V CB 1.895 33.557 31.823 -0.269 0.000 0.988 144 V HN 1.020 nan 8.190 nan 0.000 0.432 145 T N 6.209 120.641 114.554 -0.204 0.000 2.772 145 T HA 0.500 4.850 4.350 0.000 0.000 0.288 145 T C -0.539 174.056 174.700 -0.175 0.000 0.994 145 T CA -0.289 61.725 62.100 -0.143 0.000 0.951 145 T CB 1.295 70.098 68.868 -0.109 0.000 0.933 145 T HN 0.463 nan 8.240 nan 0.000 0.447 146 V N 3.813 123.655 119.914 -0.120 0.000 2.350 146 V HA 0.359 4.479 4.120 0.000 0.000 0.276 146 V C 0.538 176.593 176.094 -0.065 0.000 1.028 146 V CA -0.622 61.615 62.300 -0.105 0.000 0.860 146 V CB 1.179 32.970 31.823 -0.052 0.000 0.990 146 V HN 0.937 nan 8.190 nan 0.000 0.453 147 S N 3.798 119.453 115.700 -0.074 0.000 2.655 147 S HA 0.301 4.772 4.470 0.000 0.000 0.265 147 S C 0.831 175.411 174.600 -0.033 0.000 1.240 147 S CA -0.588 57.581 58.200 -0.051 0.000 0.986 147 S CB 0.222 63.388 63.200 -0.057 0.000 0.985 147 S HN 0.910 nan 8.310 nan 0.000 0.562 148 N N 0.592 119.278 118.700 -0.023 0.000 2.721 148 N HA -0.136 4.604 4.740 0.000 0.000 0.249 148 N C -0.536 174.976 175.510 0.002 0.000 1.072 148 N CA 0.706 53.749 53.050 -0.011 0.000 0.710 148 N CB -0.747 37.731 38.487 -0.015 0.000 0.993 148 N HN 0.489 nan 8.380 nan 0.000 0.547 149 Q N 0.000 119.804 119.800 0.006 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 149 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 149 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481