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 3bdb_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQFE GSNEGSKSSD GEGSSC 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.136 176.117 0.031 0.000 1.063 3 I CA 0.000 61.313 61.300 0.022 0.000 1.566 3 I CB 0.000 38.008 38.000 0.013 0.000 1.214 4 K N 6.380 126.805 120.400 0.043 0.000 2.126 4 K HA 0.400 4.712 4.320 -0.013 0.000 0.257 4 K C -0.462 176.179 176.600 0.068 0.000 1.007 4 K CA -0.189 56.133 56.287 0.058 0.000 0.928 4 K CB 0.894 33.436 32.500 0.070 0.000 1.013 4 K HN 0.460 nan 8.250 nan 0.000 0.473 5 E N 2.035 122.283 120.200 0.079 0.000 2.277 5 E HA 0.143 4.485 4.350 -0.013 0.000 0.274 5 E C -0.747 175.928 176.600 0.126 0.000 1.022 5 E CA -0.968 55.484 56.400 0.086 0.000 0.853 5 E CB 1.152 30.894 29.700 0.071 0.000 1.086 5 E HN 0.326 nan 8.360 nan 0.000 0.397 6 L N 2.546 123.850 121.223 0.135 0.000 2.360 6 L HA 0.053 4.386 4.340 -0.013 0.000 0.276 6 L C 0.161 177.126 176.870 0.158 0.000 1.121 6 L CA 0.242 55.193 54.840 0.186 0.000 0.845 6 L CB -0.137 42.045 42.059 0.205 0.000 1.143 6 L HN 0.459 nan 8.230 nan 0.000 0.452 7 H N 3.356 122.504 119.070 0.129 0.000 2.848 7 H HA 0.416 4.966 4.556 -0.011 0.000 0.317 7 H C -0.939 174.439 175.328 0.084 0.000 1.046 7 H CA -0.455 55.652 56.048 0.097 0.000 1.470 7 H CB 0.649 30.470 29.762 0.098 0.000 1.483 7 H HN 0.346 nan 8.280 nan 0.000 0.548 8 V N 6.127 125.754 119.914 -0.478 0.000 2.398 8 V HA 0.295 4.407 4.120 -0.013 0.000 0.286 8 V C -0.063 175.830 176.094 -0.336 0.000 1.026 8 V CA -0.811 61.331 62.300 -0.262 0.000 0.868 8 V CB 1.054 32.794 31.823 -0.138 0.000 0.982 8 V HN 0.859 nan 8.190 nan 0.000 0.443 9 K N 2.895 123.208 120.400 -0.144 0.000 2.761 9 K HA 0.431 4.743 4.320 -0.013 0.000 0.257 9 K C -0.936 175.618 176.600 -0.077 0.000 1.053 9 K CA -0.238 55.999 56.287 -0.083 0.000 1.035 9 K CB 1.412 33.938 32.500 0.043 0.000 1.267 9 K HN 0.737 nan 8.250 nan 0.000 0.505 10 T N 2.724 117.225 114.554 -0.088 0.000 2.829 10 T HA 0.543 4.885 4.350 -0.013 0.000 0.282 10 T C -0.175 174.427 174.700 -0.163 0.000 0.990 10 T CA -0.417 61.622 62.100 -0.101 0.000 1.028 10 T CB 1.450 70.278 68.868 -0.066 0.000 0.951 10 T HN 0.524 nan 8.240 nan 0.000 0.460 11 V N 1.205 120.948 119.914 -0.286 0.000 3.150 11 V HA 0.892 5.005 4.120 -0.013 0.000 0.312 11 V C -2.217 173.634 176.094 -0.406 0.000 1.556 11 V CA -1.110 61.011 62.300 -0.297 0.000 0.987 11 V CB 1.850 33.495 31.823 -0.297 0.000 1.030 11 V HN 0.831 nan 8.190 nan 0.000 0.483 12 K N -0.480 119.726 120.400 -0.323 0.000 2.367 12 K HA 0.749 5.061 4.320 -0.013 0.000 0.272 12 K C -1.332 175.272 176.600 0.008 0.000 1.046 12 K CA -0.897 55.348 56.287 -0.071 0.000 0.895 12 K CB 0.411 32.911 32.500 -0.000 0.000 1.512 12 K HN 0.638 nan 8.250 nan 0.000 0.433 13 R N 0.258 120.844 120.500 0.143 0.000 2.421 13 R HA 0.403 4.736 4.340 -0.013 0.000 0.305 13 R C 0.905 177.252 176.300 0.077 0.000 1.039 13 R CA 1.750 57.957 56.100 0.178 0.000 1.003 13 R CB -0.196 30.175 30.300 0.119 0.000 0.959 13 R HN 0.908 nan 8.270 nan 0.000 0.427 14 G N 1.736 110.580 108.800 0.074 0.000 2.278 14 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.210 14 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.210 14 G C 0.558 175.444 174.900 -0.023 0.000 1.000 14 G CA 0.079 45.188 45.100 0.016 0.000 0.635 14 G HN 0.578 nan 8.290 nan 0.000 0.495 15 E N 0.337 120.503 120.200 -0.056 0.000 4.202 15 E HA 0.347 4.689 4.350 -0.013 0.000 0.517 15 E C 0.219 176.759 176.600 -0.100 0.000 1.534 15 E CA 0.728 57.070 56.400 -0.097 0.000 3.240 15 E CB 0.100 29.704 29.700 -0.160 0.000 1.125 15 E HN 0.342 nan 8.360 nan 0.000 0.528 16 N N -1.264 117.362 118.700 -0.124 0.000 2.446 16 N HA 0.368 5.100 4.740 -0.013 0.000 0.272 16 N C -1.777 173.643 175.510 -0.150 0.000 1.127 16 N CA -0.406 52.564 53.050 -0.133 0.000 0.896 16 N CB 2.029 40.452 38.487 -0.107 0.000 1.658 16 N HN 0.302 nan 8.380 nan 0.000 0.483 17 V N -1.450 118.357 119.914 -0.179 0.000 3.012 17 V HA 0.875 4.988 4.120 -0.013 0.000 0.307 17 V C -1.235 174.738 176.094 -0.202 0.000 1.166 17 V CA -0.330 61.860 62.300 -0.182 0.000 0.974 17 V CB 2.172 33.869 31.823 -0.210 0.000 1.040 17 V HN 0.580 nan 8.190 nan 0.000 0.428 18 T N 6.504 120.955 114.554 -0.172 0.000 2.965 18 T HA 0.572 4.914 4.350 -0.013 0.000 0.306 18 T C -0.523 174.081 174.700 -0.161 0.000 0.991 18 T CA -0.246 61.751 62.100 -0.173 0.000 1.001 18 T CB 1.046 69.843 68.868 -0.118 0.000 0.984 18 T HN 0.795 nan 8.240 nan 0.000 0.446 19 M N 3.106 122.567 119.600 -0.232 0.000 2.066 19 M HA 0.370 4.842 4.480 -0.013 0.000 0.340 19 M C -0.045 176.293 176.300 0.062 0.000 1.053 19 M CA -0.477 54.732 55.300 -0.151 0.000 0.983 19 M CB 1.295 33.681 32.600 -0.357 0.000 1.520 19 M HN 0.403 nan 8.290 nan 0.000 0.428 20 E N 2.442 122.737 120.200 0.158 0.000 2.081 20 E HA 0.335 4.678 4.350 -0.013 0.000 0.281 20 E C -1.215 175.571 176.600 0.310 0.000 0.986 20 E CA -0.457 56.059 56.400 0.192 0.000 0.796 20 E CB 1.808 31.544 29.700 0.060 0.000 1.085 20 E HN 0.639 nan 8.360 nan 0.000 0.398 21 c N 3.088 121.935 118.600 0.411 0.000 2.493 21 c HA 0.635 5.197 4.570 -0.013 0.000 0.326 21 c C 0.116 174.347 174.090 0.235 0.000 1.200 21 c CA -0.200 56.297 56.329 0.280 0.000 1.739 21 c CB 0.802 43.453 42.510 0.234 0.000 2.300 21 c HN 0.773 nan 8.230 nan 0.000 0.500 22 S N 3.269 119.049 115.700 0.133 0.000 2.766 22 S HA 0.709 5.171 4.470 -0.013 0.000 0.307 22 S C 0.028 174.653 174.600 0.041 0.000 1.121 22 S CA -0.584 57.672 58.200 0.093 0.000 0.980 22 S CB 1.739 64.975 63.200 0.061 0.000 1.159 22 S HN 0.879 nan 8.310 nan 0.000 0.546 23 M N 0.264 119.871 119.600 0.011 0.000 1.904 23 M HA 0.406 4.878 4.480 -0.013 0.000 0.203 23 M C 0.035 176.305 176.300 -0.050 0.000 1.379 23 M CA 0.474 55.754 55.300 -0.033 0.000 0.949 23 M CB -0.559 32.039 32.600 -0.004 0.000 1.612 23 M HN 0.616 nan 8.290 nan 0.000 0.585 24 S N 2.478 118.164 115.700 -0.024 0.000 3.371 24 S HA -0.188 4.274 4.470 -0.013 0.000 0.353 24 S C 0.424 175.009 174.600 -0.024 0.000 0.849 24 S CA 1.227 59.420 58.200 -0.012 0.000 1.356 24 S CB -1.134 62.072 63.200 0.009 0.000 1.217 24 S HN 0.586 nan 8.310 nan 0.000 0.559 25 K N -1.515 118.868 120.400 -0.029 0.000 3.445 25 K HA -0.236 4.076 4.320 -0.013 0.000 0.316 25 K C 0.254 176.823 176.600 -0.051 0.000 1.278 25 K CA 1.416 57.683 56.287 -0.033 0.000 0.976 25 K CB -2.166 30.322 32.500 -0.021 0.000 1.238 25 K HN 0.387 nan 8.250 nan 0.000 0.430 26 V N 0.861 120.734 119.914 -0.069 0.000 3.133 26 V HA 0.155 4.268 4.120 -0.013 0.000 0.305 26 V C 1.363 177.388 176.094 -0.115 0.000 1.084 26 V CA 0.476 62.714 62.300 -0.104 0.000 1.089 26 V CB 1.648 33.385 31.823 -0.144 0.000 1.073 26 V HN 0.456 nan 8.190 nan 0.000 0.477 27 T N 0.918 115.393 114.554 -0.133 0.000 1.850 27 T HA 0.142 4.484 4.350 -0.013 0.000 0.176 27 T C 0.373 174.987 174.700 -0.144 0.000 0.702 27 T CA -0.349 61.681 62.100 -0.118 0.000 1.184 27 T CB -0.158 68.653 68.868 -0.094 0.000 3.221 27 T HN 0.533 nan 8.240 nan 0.000 0.405 28 N N 2.087 120.712 118.700 -0.126 0.000 2.549 28 N HA 0.102 4.834 4.740 -0.013 0.000 0.267 28 N C 0.603 176.023 175.510 -0.149 0.000 1.182 28 N CA 0.014 52.994 53.050 -0.116 0.000 1.019 28 N CB 0.098 38.537 38.487 -0.080 0.000 1.380 28 N HN 0.329 nan 8.380 nan 0.000 0.505 29 K N 1.847 122.110 120.400 -0.229 0.000 2.362 29 K HA -0.164 4.148 4.320 -0.013 0.000 0.202 29 K C 0.515 177.016 176.600 -0.165 0.000 1.045 29 K CA 1.395 57.424 56.287 -0.430 0.000 0.936 29 K CB 0.051 31.980 32.500 -0.951 0.000 0.747 29 K HN 0.565 nan 8.250 nan 0.000 0.467 30 N N 0.101 118.791 118.700 -0.018 0.000 2.373 30 N HA -0.001 4.731 4.740 -0.013 0.000 0.181 30 N C 0.305 175.834 175.510 0.032 0.000 1.082 30 N CA 0.285 53.396 53.050 0.102 0.000 0.885 30 N CB 0.318 38.841 38.487 0.061 0.000 0.977 30 N HN 0.197 nan 8.380 nan 0.000 0.462 31 N N 0.575 119.257 118.700 -0.030 0.000 2.327 31 N HA 0.070 4.802 4.740 -0.013 0.000 0.231 31 N C -0.887 174.599 175.510 -0.041 0.000 1.130 31 N CA -0.141 52.889 53.050 -0.034 0.000 0.845 31 N CB 0.483 38.937 38.487 -0.055 0.000 1.073 31 N HN 0.095 nan 8.380 nan 0.000 0.496 32 L N 1.096 122.279 121.223 -0.067 0.000 2.343 32 L HA 0.655 4.988 4.340 -0.013 0.000 0.275 32 L C -0.430 176.476 176.870 0.061 0.000 1.056 32 L CA -0.457 54.312 54.840 -0.117 0.000 0.804 32 L CB 1.356 43.164 42.059 -0.418 0.000 1.203 32 L HN -0.030 nan 8.230 nan 0.000 0.440 33 A N 2.706 125.663 122.820 0.228 0.000 2.532 33 A HA 0.777 5.089 4.320 -0.013 0.000 0.290 33 A C -1.976 175.882 177.584 0.457 0.000 1.143 33 A CA -0.592 51.678 52.037 0.389 0.000 0.728 33 A CB 0.658 19.870 19.000 0.354 0.000 1.317 33 A HN 0.669 nan 8.150 nan 0.000 0.414 34 W N -0.945 120.576 121.300 0.368 0.000 2.647 34 W HA 0.702 5.356 4.660 -0.011 0.000 0.353 34 W C -1.310 175.344 176.519 0.225 0.000 1.080 34 W CA 0.185 57.760 57.345 0.384 0.000 1.208 34 W CB 1.268 30.904 29.460 0.293 0.000 1.396 34 W HN 0.524 nan 8.180 nan 0.000 0.573 35 Y N 1.129 121.830 120.300 0.669 0.000 2.329 35 Y HA 0.355 4.896 4.550 -0.015 0.000 0.328 35 Y C 0.186 176.181 175.900 0.158 0.000 0.992 35 Y CA -1.658 56.722 58.100 0.467 0.000 1.151 35 Y CB 1.270 40.038 38.460 0.513 0.000 1.150 35 Y HN 0.247 nan 8.280 nan 0.000 0.450 36 R N 2.737 123.206 120.500 -0.050 0.000 2.438 36 R HA 0.257 4.589 4.340 -0.013 0.000 0.287 36 R C -0.518 175.531 176.300 -0.417 0.000 1.077 36 R CA -0.297 55.435 56.100 -0.613 0.000 1.034 36 R CB 0.802 30.361 30.300 -1.236 0.000 0.993 36 R HN 0.846 nan 8.270 nan 0.000 0.459 37 Q N 3.469 122.944 119.800 -0.542 0.000 2.571 37 Q HA 0.194 4.526 4.340 -0.013 0.000 0.243 37 Q C -1.010 174.819 176.000 -0.284 0.000 1.055 37 Q CA -0.491 55.137 55.803 -0.292 0.000 0.815 37 Q CB 1.110 29.791 28.738 -0.095 0.000 1.151 37 Q HN 0.781 nan 8.270 nan 0.000 0.519 38 S N 2.025 117.590 115.700 -0.226 0.000 2.580 38 S HA 0.039 4.501 4.470 -0.013 0.000 0.261 38 S C -0.025 174.573 174.600 -0.003 0.000 1.366 38 S CA -0.370 57.768 58.200 -0.103 0.000 0.996 38 S CB 0.254 63.417 63.200 -0.061 0.000 0.902 38 S HN 0.582 nan 8.310 nan 0.000 0.566 39 F N 1.281 121.193 119.950 -0.064 0.000 2.471 39 F HA 0.463 4.982 4.527 -0.013 0.000 0.353 39 F C 1.290 177.076 175.800 -0.022 0.000 1.113 39 F CA 0.524 58.505 58.000 -0.031 0.000 1.262 39 F CB -0.131 38.859 39.000 -0.016 0.000 1.146 39 F HN 0.802 nan 8.300 nan 0.000 0.578 40 G N 3.544 111.743 108.800 -1.001 0.000 2.258 40 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.274 40 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.274 40 G C 0.047 174.802 174.900 -0.242 0.000 1.021 40 G CA 0.467 45.194 45.100 -0.621 0.000 0.798 40 G HN 0.635 nan 8.290 nan 0.000 0.507 41 K N -1.685 118.616 120.400 -0.165 0.000 2.126 41 K HA 0.791 5.103 4.320 -0.013 0.000 0.245 41 K C -0.389 176.177 176.600 -0.057 0.000 1.068 41 K CA -0.862 55.375 56.287 -0.084 0.000 0.877 41 K CB 1.473 33.937 32.500 -0.060 0.000 1.406 41 K HN 0.237 nan 8.250 nan 0.000 0.490 42 V N 2.616 122.517 119.914 -0.022 0.000 2.628 42 V HA 0.379 4.492 4.120 -0.013 0.000 0.306 42 V C -2.421 173.696 176.094 0.038 0.000 1.045 42 V CA -2.538 59.765 62.300 0.005 0.000 0.905 42 V CB 2.116 33.945 31.823 0.011 0.000 0.997 42 V HN 0.479 nan 8.190 nan 0.000 0.436 43 P HA 0.228 nan 4.420 nan 0.000 0.271 43 P C -1.200 176.215 177.300 0.192 0.000 1.220 43 P CA 0.013 63.205 63.100 0.153 0.000 0.768 43 P CB 0.290 32.145 31.700 0.259 0.000 0.848 44 Q N 2.189 122.106 119.800 0.196 0.000 2.301 44 Q HA 0.288 4.620 4.340 -0.013 0.000 0.267 44 Q C -0.449 175.846 176.000 0.491 0.000 1.035 44 Q CA -0.975 55.006 55.803 0.297 0.000 0.856 44 Q CB 1.222 30.059 28.738 0.165 0.000 1.337 44 Q HN 0.443 nan 8.270 nan 0.000 0.450 45 Y N 1.135 121.769 120.300 0.557 0.000 2.683 45 Y HA -0.023 4.519 4.550 -0.013 0.000 0.340 45 Y C -0.357 175.584 175.900 0.069 0.000 1.245 45 Y CA 0.436 58.550 58.100 0.023 0.000 1.485 45 Y CB 0.317 38.728 38.460 -0.080 0.000 1.328 45 Y HN 0.715 nan 8.280 nan 0.000 0.603 46 F N 4.630 123.994 119.950 -0.977 0.000 2.360 46 F HA 0.401 4.920 4.527 -0.013 0.000 0.295 46 F C -1.146 174.270 175.800 -0.640 0.000 0.844 46 F CA 0.651 58.234 58.000 -0.695 0.000 1.072 46 F CB 0.215 39.026 39.000 -0.315 0.000 1.005 46 F HN 0.474 nan 8.300 nan 0.000 0.727 47 V N 3.100 122.706 119.914 -0.512 0.000 3.077 47 V HA 0.557 4.669 4.120 -0.013 0.000 0.299 47 V C -1.636 174.556 176.094 0.163 0.000 1.276 47 V CA -0.610 61.438 62.300 -0.419 0.000 0.993 47 V CB 2.193 33.495 31.823 -0.868 0.000 1.076 47 V HN 0.409 nan 8.190 nan 0.000 0.434 48 R N 4.284 124.970 120.500 0.309 0.000 2.892 48 R HA 0.539 4.871 4.340 -0.013 0.000 0.265 48 R C -0.805 175.791 176.300 0.493 0.000 1.025 48 R CA -0.694 55.666 56.100 0.433 0.000 0.982 48 R CB 1.617 32.081 30.300 0.274 0.000 1.185 48 R HN 0.792 nan 8.270 nan 0.000 0.484 49 Y N 0.998 121.487 120.300 0.316 0.000 2.607 49 Y HA 0.011 4.559 4.550 -0.004 0.000 0.348 49 Y C -1.048 175.015 175.900 0.272 0.000 1.261 49 Y CA 0.623 58.839 58.100 0.193 0.000 1.480 49 Y CB 0.493 38.827 38.460 -0.210 0.000 1.358 49 Y HN 0.632 nan 8.280 nan 0.000 0.630 50 Y N 3.475 123.196 120.300 -0.966 0.000 2.283 50 Y HA 0.154 4.697 4.550 -0.012 0.000 0.329 50 Y C -0.264 175.189 175.900 -0.746 0.000 1.181 50 Y CA -1.018 56.697 58.100 -0.642 0.000 1.283 50 Y CB 0.583 38.855 38.460 -0.314 0.000 1.186 50 Y HN 0.633 nan 8.280 nan 0.000 0.436 51 S N 3.475 118.583 115.700 -0.986 0.000 3.238 51 S HA 0.117 4.579 4.470 -0.013 0.000 0.362 51 S C 0.324 174.675 174.600 -0.415 0.000 0.778 51 S CA 1.395 59.268 58.200 -0.545 0.000 2.155 51 S CB -0.856 62.133 63.200 -0.352 0.000 1.157 51 S HN 0.788 nan 8.310 nan 0.000 0.668 52 S N 2.541 118.125 115.700 -0.193 0.000 2.815 52 S HA 0.393 4.855 4.470 -0.013 0.000 0.296 52 S C 0.467 175.067 174.600 0.000 0.000 1.224 52 S CA -0.648 57.531 58.200 -0.035 0.000 0.938 52 S CB 0.347 63.635 63.200 0.147 0.000 1.285 52 S HN 0.399 nan 8.310 nan 0.000 0.549 53 N N 0.968 119.677 118.700 0.016 0.000 2.240 53 N HA 0.054 4.786 4.740 -0.013 0.000 0.187 53 N C 2.108 177.654 175.510 0.060 0.000 1.042 53 N CA 1.215 54.285 53.050 0.034 0.000 0.861 53 N CB -0.243 38.258 38.487 0.024 0.000 1.026 53 N HN 0.667 nan 8.380 nan 0.000 0.441 54 S N -0.029 115.686 115.700 0.025 0.000 2.380 54 S HA -0.117 4.345 4.470 -0.013 0.000 0.229 54 S C 1.703 176.404 174.600 0.168 0.000 1.050 54 S CA 1.366 59.598 58.200 0.055 0.000 1.100 54 S CB -1.080 62.005 63.200 -0.191 0.000 0.984 54 S HN 0.581 nan 8.310 nan 0.000 0.434 55 G N 0.385 109.210 108.800 0.042 0.000 2.145 55 G HA2 -0.026 3.926 3.960 -0.013 0.000 0.176 55 G HA3 -0.026 3.926 3.960 -0.013 0.000 0.176 55 G C -0.256 174.784 174.900 0.233 0.000 1.013 55 G CA -0.042 45.126 45.100 0.112 0.000 0.689 55 G HN 1.324 nan 8.290 nan 0.000 0.506 56 Y N -2.539 117.797 120.300 0.061 0.000 2.656 56 Y HA 0.836 5.377 4.550 -0.015 0.000 0.334 56 Y C -0.732 175.056 175.900 -0.187 0.000 1.179 56 Y CA -1.480 56.628 58.100 0.014 0.000 1.050 56 Y CB 1.183 39.621 38.460 -0.036 0.000 1.308 56 Y HN 0.230 nan 8.280 nan 0.000 0.456 57 K N 1.938 122.249 120.400 -0.148 0.000 2.535 57 K HA 0.503 4.815 4.320 -0.013 0.000 0.250 57 K C -1.904 174.529 176.600 -0.278 0.000 0.948 57 K CA -0.575 55.520 56.287 -0.320 0.000 0.796 57 K CB 1.298 33.478 32.500 -0.533 0.000 1.216 57 K HN 0.593 nan 8.250 nan 0.000 0.432 58 F N 2.060 121.999 119.950 -0.017 0.000 2.539 58 F HA 0.218 4.738 4.527 -0.010 0.000 0.340 58 F C 1.198 176.893 175.800 -0.176 0.000 1.185 58 F CA 0.279 58.158 58.000 -0.202 0.000 1.333 58 F CB 0.579 39.475 39.000 -0.173 0.000 1.152 58 F HN 0.612 nan 8.300 nan 0.000 0.602 59 A N 2.080 124.770 122.820 -0.215 0.000 2.445 59 A HA 0.072 4.384 4.320 -0.013 0.000 0.242 59 A C 1.493 179.133 177.584 0.094 0.000 1.075 59 A CA -0.286 51.637 52.037 -0.189 0.000 0.777 59 A CB -0.081 18.562 19.000 -0.596 0.000 1.013 59 A HN 0.960 nan 8.150 nan 0.000 0.493 60 E N 2.047 122.330 120.200 0.138 0.000 2.114 60 E HA -0.216 4.127 4.350 -0.013 0.000 0.199 60 E C 1.677 178.359 176.600 0.137 0.000 1.008 60 E CA 1.291 57.768 56.400 0.128 0.000 0.810 60 E CB -0.213 29.552 29.700 0.109 0.000 0.739 60 E HN 0.901 nan 8.360 nan 0.000 0.456 61 G N -0.020 108.867 108.800 0.146 0.000 3.286 61 G HA2 -0.063 3.889 3.960 -0.013 0.000 0.213 61 G HA3 -0.063 3.889 3.960 -0.013 0.000 0.213 61 G C -0.469 174.557 174.900 0.209 0.000 1.274 61 G CA -0.056 45.131 45.100 0.146 0.000 1.218 61 G HN 0.103 nan 8.290 nan 0.000 0.504 62 F N 0.978 120.925 119.950 -0.005 0.000 2.831 62 F HA 0.369 4.889 4.527 -0.012 0.000 0.346 62 F C -0.418 175.336 175.800 -0.077 0.000 1.224 62 F CA -1.362 56.615 58.000 -0.039 0.000 1.048 62 F CB 1.341 40.310 39.000 -0.053 0.000 1.339 62 F HN 0.001 nan 8.300 nan 0.000 0.514 63 K N 4.003 123.838 120.400 -0.942 0.000 2.389 63 K HA 0.535 4.847 4.320 -0.013 0.000 0.261 63 K C -1.734 174.313 176.600 -0.921 0.000 1.014 63 K CA -0.524 55.349 56.287 -0.689 0.000 0.920 63 K CB 1.970 34.264 32.500 -0.344 0.000 1.149 63 K HN 0.492 nan 8.250 nan 0.000 0.444 64 D N 2.155 122.130 120.400 -0.707 0.000 2.300 64 D HA 0.079 4.711 4.640 -0.013 0.000 0.218 64 D C 0.288 176.575 176.300 -0.023 0.000 1.326 64 D CA -0.227 53.621 54.000 -0.254 0.000 0.942 64 D CB 1.740 42.486 40.800 -0.090 0.000 1.495 64 D HN 0.388 nan 8.370 nan 0.000 0.545 65 S N 2.061 117.741 115.700 -0.033 0.000 2.370 65 S HA -0.205 4.258 4.470 -0.013 0.000 0.226 65 S C 1.818 176.423 174.600 0.007 0.000 1.033 65 S CA 0.924 59.120 58.200 -0.005 0.000 1.011 65 S CB -0.006 63.186 63.200 -0.015 0.000 0.852 65 S HN 0.524 nan 8.310 nan 0.000 0.457 66 R N -0.031 120.465 120.500 -0.007 0.000 2.244 66 R HA -0.093 4.240 4.340 -0.013 0.000 0.252 66 R C -0.182 175.960 176.300 -0.263 0.000 1.177 66 R CA 0.978 57.011 56.100 -0.112 0.000 1.004 66 R CB -0.378 29.838 30.300 -0.140 0.000 0.873 66 R HN 0.326 nan 8.270 nan 0.000 0.469 67 F N -0.435 119.470 119.950 -0.075 0.000 2.397 67 F HA 0.292 4.810 4.527 -0.014 0.000 0.331 67 F C 0.666 176.450 175.800 -0.027 0.000 1.090 67 F CA -0.222 57.718 58.000 -0.099 0.000 1.065 67 F CB 1.736 40.558 39.000 -0.297 0.000 1.184 67 F HN -0.072 nan 8.300 nan 0.000 0.499 68 S N 1.669 117.484 115.700 0.193 0.000 2.694 68 S HA 0.803 5.265 4.470 -0.013 0.000 0.273 68 S C -1.278 173.210 174.600 -0.187 0.000 1.180 68 S CA -1.217 57.098 58.200 0.191 0.000 0.864 68 S CB 1.770 65.056 63.200 0.143 0.000 1.198 68 S HN 0.488 nan 8.310 nan 0.000 0.499 69 M N 0.847 120.130 119.600 -0.528 0.000 2.433 69 M HA 0.447 4.919 4.480 -0.013 0.000 0.290 69 M C -1.463 174.745 176.300 -0.153 0.000 1.173 69 M CA -0.608 54.407 55.300 -0.475 0.000 0.905 69 M CB 2.449 34.573 32.600 -0.795 0.000 1.692 69 M HN 0.623 nan 8.290 nan 0.000 0.462 70 T N 2.586 117.108 114.554 -0.053 0.000 2.723 70 T HA 0.500 4.842 4.350 -0.013 0.000 0.297 70 T C -0.120 174.659 174.700 0.131 0.000 0.925 70 T CA -0.451 61.685 62.100 0.061 0.000 1.030 70 T CB 0.112 69.009 68.868 0.047 0.000 0.905 70 T HN 0.437 nan 8.240 nan 0.000 0.502 71 V N 4.529 124.582 119.914 0.231 0.000 2.680 71 V HA 0.744 4.856 4.120 -0.013 0.000 0.309 71 V C -0.203 176.050 176.094 0.265 0.000 1.052 71 V CA -0.976 61.526 62.300 0.337 0.000 0.908 71 V CB 1.870 34.028 31.823 0.558 0.000 1.001 71 V HN 1.070 nan 8.190 nan 0.000 0.431 72 N N 1.089 119.924 118.700 0.224 0.000 3.593 72 N HA 0.230 4.962 4.740 -0.013 0.000 0.357 72 N C -0.065 175.512 175.510 0.112 0.000 1.518 72 N CA -0.480 52.664 53.050 0.157 0.000 0.823 72 N CB 0.323 38.885 38.487 0.124 0.000 2.346 72 N HN 0.216 nan 8.380 nan 0.000 0.521 73 D N -1.002 119.442 120.400 0.072 0.000 2.277 73 D HA 0.028 4.660 4.640 -0.013 0.000 0.208 73 D C 0.936 177.255 176.300 0.031 0.000 0.962 73 D CA 1.244 55.266 54.000 0.037 0.000 0.865 73 D CB 0.056 40.871 40.800 0.025 0.000 0.939 73 D HN 0.429 nan 8.370 nan 0.000 0.510 74 Q N -0.309 119.524 119.800 0.055 0.000 2.390 74 Q HA 0.119 4.452 4.340 -0.013 0.000 0.216 74 Q C 0.226 176.276 176.000 0.083 0.000 0.916 74 Q CA 0.622 56.456 55.803 0.052 0.000 0.911 74 Q CB 0.604 29.371 28.738 0.048 0.000 1.035 74 Q HN -0.034 nan 8.270 nan 0.000 0.541 75 K N -0.176 120.298 120.400 0.124 0.000 2.156 75 K HA 0.352 4.664 4.320 -0.013 0.000 0.250 75 K C -1.022 175.769 176.600 0.318 0.000 0.955 75 K CA -0.631 55.765 56.287 0.180 0.000 0.855 75 K CB 1.344 33.932 32.500 0.147 0.000 1.101 75 K HN -0.043 nan 8.250 nan 0.000 0.434 76 F N 1.968 122.008 119.950 0.150 0.000 2.566 76 F HA 0.215 4.736 4.527 -0.009 0.000 0.352 76 F C -1.220 174.797 175.800 0.363 0.000 1.534 76 F CA -1.218 56.918 58.000 0.225 0.000 1.097 76 F CB 0.343 39.457 39.000 0.190 0.000 1.488 76 F HN 0.322 nan 8.300 nan 0.000 0.562 77 D N 2.453 122.931 120.400 0.129 0.000 2.210 77 D HA 0.324 4.956 4.640 -0.013 0.000 0.249 77 D C 0.342 176.483 176.300 -0.266 0.000 1.078 77 D CA -0.039 53.969 54.000 0.013 0.000 0.875 77 D CB 2.232 43.035 40.800 0.004 0.000 1.175 77 D HN 0.298 nan 8.370 nan 0.000 0.440 78 L N 2.149 123.064 121.223 -0.513 0.000 2.475 78 L HA 0.260 4.592 4.340 -0.013 0.000 0.253 78 L C 0.396 177.061 176.870 -0.341 0.000 1.198 78 L CA -0.140 54.375 54.840 -0.542 0.000 0.814 78 L CB 0.405 41.995 42.059 -0.781 0.000 1.134 78 L HN 0.321 nan 8.230 nan 0.000 0.478 79 N N 1.303 119.846 118.700 -0.261 0.000 2.591 79 N HA 0.565 5.297 4.740 -0.013 0.000 0.263 79 N C -1.406 173.917 175.510 -0.312 0.000 1.308 79 N CA -0.432 52.476 53.050 -0.237 0.000 0.837 79 N CB 2.407 40.797 38.487 -0.160 0.000 1.548 79 N HN 0.326 nan 8.380 nan 0.000 0.493 80 I N 1.692 122.041 120.570 -0.367 0.000 2.548 80 I HA 0.317 4.479 4.170 -0.013 0.000 0.287 80 I C -0.491 175.441 176.117 -0.309 0.000 1.103 80 I CA -0.727 60.260 61.300 -0.522 0.000 1.049 80 I CB 2.049 39.702 38.000 -0.578 0.000 1.232 80 I HN 0.294 nan 8.210 nan 0.000 0.429 81 I N 5.097 125.516 120.570 -0.251 0.000 2.294 81 I HA 0.305 4.468 4.170 -0.013 0.000 0.295 81 I C 1.195 177.238 176.117 -0.123 0.000 1.098 81 I CA -0.107 61.100 61.300 -0.155 0.000 1.277 81 I CB -0.290 37.646 38.000 -0.108 0.000 1.434 81 I HN 0.969 nan 8.210 nan 0.000 0.498 82 G N 5.216 113.960 108.800 -0.092 0.000 2.212 82 G HA2 0.073 4.025 3.960 -0.013 0.000 0.255 82 G HA3 0.073 4.025 3.960 -0.013 0.000 0.255 82 G C 0.557 175.461 174.900 0.006 0.000 1.062 82 G CA 0.326 45.404 45.100 -0.036 0.000 0.815 82 G HN 1.897 nan 8.290 nan 0.000 0.497 83 A N -2.003 120.836 122.820 0.032 0.000 2.482 83 A HA -0.103 4.209 4.320 -0.013 0.000 0.283 83 A C 1.319 179.142 177.584 0.398 0.000 1.411 83 A CA 1.831 54.004 52.037 0.226 0.000 0.725 83 A CB -1.536 17.514 19.000 0.084 0.000 1.140 83 A HN 0.985 nan 8.150 nan 0.000 0.375 84 R N 0.120 120.718 120.500 0.163 0.000 2.039 84 R HA 0.192 4.524 4.340 -0.013 0.000 0.218 84 R C 1.496 177.551 176.300 -0.407 0.000 1.220 84 R CA 1.703 57.768 56.100 -0.058 0.000 0.993 84 R CB -0.034 30.232 30.300 -0.058 0.000 0.881 84 R HN 1.008 nan 8.270 nan 0.000 0.450 85 E N -1.765 117.930 120.200 -0.841 0.000 1.216 85 E HA -0.146 4.196 4.350 -0.013 0.000 0.213 85 E C 0.600 176.784 176.600 -0.694 0.000 1.056 85 E CA 0.755 56.357 56.400 -1.330 0.000 1.039 85 E CB -1.303 28.016 29.700 -0.634 0.000 4.770 85 E HN 0.283 nan 8.360 nan 0.000 0.649 86 D N 2.016 122.212 120.400 -0.340 0.000 2.378 86 D HA -0.121 4.511 4.640 -0.013 0.000 0.222 86 D C 0.663 176.924 176.300 -0.064 0.000 0.980 86 D CA 1.065 54.972 54.000 -0.155 0.000 0.907 86 D CB -0.336 40.415 40.800 -0.082 0.000 0.899 86 D HN 0.216 nan 8.370 nan 0.000 0.527 87 D N 0.929 121.289 120.400 -0.068 0.000 2.311 87 D HA -0.032 4.600 4.640 -0.013 0.000 0.212 87 D C 1.301 177.741 176.300 0.234 0.000 0.972 87 D CA 1.005 55.117 54.000 0.187 0.000 0.887 87 D CB -0.730 40.230 40.800 0.266 0.000 0.915 87 D HN 0.376 nan 8.370 nan 0.000 0.497 88 G N -0.404 108.405 108.800 0.015 0.000 2.305 88 G HA2 0.422 4.374 3.960 -0.013 0.000 0.243 88 G HA3 0.422 4.374 3.960 -0.013 0.000 0.243 88 G C 0.425 175.416 174.900 0.151 0.000 1.288 88 G CA 0.435 45.614 45.100 0.132 0.000 0.901 88 G HN 0.346 nan 8.290 nan 0.000 0.516 89 G N 1.311 110.236 108.800 0.208 0.000 2.342 89 G HA2 0.517 4.469 3.960 -0.013 0.000 0.297 89 G HA3 0.517 4.469 3.960 -0.013 0.000 0.297 89 G C -1.092 173.822 174.900 0.023 0.000 1.313 89 G CA -0.878 44.232 45.100 0.018 0.000 0.830 89 G HN 0.620 nan 8.290 nan 0.000 0.506 90 E N -0.637 119.452 120.200 -0.185 0.000 2.222 90 E HA 0.562 4.904 4.350 -0.013 0.000 0.272 90 E C -1.560 174.606 176.600 -0.724 0.000 0.982 90 E CA -0.544 55.706 56.400 -0.251 0.000 0.842 90 E CB 2.079 31.667 29.700 -0.187 0.000 1.144 90 E HN 0.381 nan 8.360 nan 0.000 0.397 91 Y N 0.944 120.958 120.300 -0.478 0.000 2.346 91 Y HA 0.347 4.889 4.550 -0.014 0.000 0.332 91 Y C -0.820 174.996 175.900 -0.140 0.000 0.985 91 Y CA -0.920 56.997 58.100 -0.306 0.000 1.112 91 Y CB 0.846 39.314 38.460 0.014 0.000 1.170 91 Y HN 0.364 nan 8.280 nan 0.000 0.447 92 F N 1.645 121.907 119.950 0.520 0.000 2.522 92 F HA 0.695 5.214 4.527 -0.015 0.000 0.324 92 F C -0.102 175.950 175.800 0.420 0.000 1.077 92 F CA -1.249 56.967 58.000 0.360 0.000 0.944 92 F CB 1.276 40.202 39.000 -0.122 0.000 1.175 92 F HN 0.460 nan 8.300 nan 0.000 0.468 93 c N 1.866 120.558 118.600 0.153 0.000 2.408 93 c HA 0.975 5.537 4.570 -0.013 0.000 0.321 93 c C -0.123 174.032 174.090 0.108 0.000 1.245 93 c CA -0.079 56.067 56.329 -0.305 0.000 1.523 93 c CB 0.389 41.994 42.510 -1.509 0.000 2.178 93 c HN 1.151 nan 8.230 nan 0.000 0.488 94 G N 3.444 112.302 108.800 0.097 0.000 2.696 94 G HA2 0.554 4.506 3.960 -0.013 0.000 0.295 94 G HA3 0.554 4.506 3.960 -0.013 0.000 0.295 94 G C -1.769 173.059 174.900 -0.121 0.000 1.398 94 G CA -0.229 44.770 45.100 -0.168 0.000 0.920 94 G HN 0.910 nan 8.290 nan 0.000 0.492 95 E N 2.046 122.137 120.200 -0.183 0.000 2.173 95 E HA 0.369 4.711 4.350 -0.013 0.000 0.249 95 E C 0.016 176.513 176.600 -0.173 0.000 0.923 95 E CA -0.565 55.751 56.400 -0.141 0.000 0.754 95 E CB 1.114 30.735 29.700 -0.132 0.000 1.177 95 E HN 0.266 nan 8.360 nan 0.000 0.430 96 V N 4.474 124.285 119.914 -0.171 0.000 2.996 96 V HA -0.212 3.900 4.120 -0.013 0.000 0.289 96 V C 0.281 176.312 176.094 -0.106 0.000 1.171 96 V CA 1.488 63.707 62.300 -0.136 0.000 1.298 96 V CB -0.462 31.316 31.823 -0.076 0.000 0.803 96 V HN 0.722 nan 8.190 nan 0.000 0.448 97 E N 3.665 123.802 120.200 -0.105 0.000 2.311 97 E HA 0.519 4.861 4.350 -0.013 0.000 0.281 97 E C 0.303 176.860 176.600 -0.071 0.000 0.905 97 E CA 0.341 56.693 56.400 -0.081 0.000 0.778 97 E CB 2.004 31.655 29.700 -0.081 0.000 1.240 97 E HN 0.841 nan 8.360 nan 0.000 0.410 98 G N 3.714 112.480 108.800 -0.057 0.000 2.848 98 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.246 98 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.246 98 G C -0.195 174.679 174.900 -0.044 0.000 1.374 98 G CA 0.037 45.108 45.100 -0.047 0.000 0.982 98 G HN 0.735 nan 8.290 nan 0.000 0.563 99 I N -0.696 119.848 120.570 -0.044 0.000 2.953 99 I HA 0.813 4.975 4.170 -0.013 0.000 0.325 99 I C -0.259 175.826 176.117 -0.052 0.000 1.421 99 I CA -0.462 60.812 61.300 -0.043 0.000 0.845 99 I CB 0.567 38.548 38.000 -0.030 0.000 2.186 99 I HN 0.479 nan 8.210 nan 0.000 0.604 100 I N 1.815 122.341 120.570 -0.073 0.000 2.787 100 I HA 0.471 4.634 4.170 -0.013 0.000 0.294 100 I C -1.443 174.589 176.117 -0.142 0.000 1.365 100 I CA -0.732 60.513 61.300 -0.091 0.000 1.029 100 I CB 3.246 41.201 38.000 -0.076 0.000 1.313 100 I HN 0.252 nan 8.210 nan 0.000 0.431 101 I N 5.768 126.209 120.570 -0.214 0.000 2.406 101 I HA 0.401 4.563 4.170 -0.013 0.000 0.290 101 I C -0.780 175.082 176.117 -0.425 0.000 0.999 101 I CA -0.198 60.882 61.300 -0.367 0.000 1.124 101 I CB 0.949 38.603 38.000 -0.575 0.000 1.289 101 I HN 0.431 nan 8.210 nan 0.000 0.441 102 K N 7.742 127.934 120.400 -0.347 0.000 2.423 102 K HA 0.281 4.593 4.320 -0.013 0.000 0.234 102 K C -1.141 175.346 176.600 -0.188 0.000 1.051 102 K CA -0.478 55.685 56.287 -0.206 0.000 1.021 102 K CB 0.016 32.452 32.500 -0.107 0.000 1.474 102 K HN 0.375 nan 8.250 nan 0.000 0.474 103 F N 2.396 122.309 119.950 -0.062 0.000 2.506 103 F HA -0.112 4.408 4.527 -0.012 0.000 0.387 103 F C 2.098 177.888 175.800 -0.015 0.000 1.053 103 F CA 0.493 58.474 58.000 -0.031 0.000 1.083 103 F CB 0.039 39.020 39.000 -0.032 0.000 1.010 103 F HN 0.549 nan 8.300 nan 0.000 0.551 104 T N -1.642 112.970 114.554 0.096 0.000 3.043 104 T HA 0.102 4.444 4.350 -0.013 0.000 0.263 104 T C 0.644 175.397 174.700 0.089 0.000 1.094 104 T CA 0.598 62.733 62.100 0.060 0.000 1.127 104 T CB -0.037 68.834 68.868 0.005 0.000 0.905 104 T HN 0.543 nan 8.240 nan 0.000 0.490 105 S N -1.504 114.264 115.700 0.113 0.000 2.615 105 S HA 0.775 5.238 4.470 -0.013 0.000 0.269 105 S C -0.457 174.290 174.600 0.244 0.000 1.161 105 S CA -0.312 57.986 58.200 0.164 0.000 0.817 105 S CB 1.523 64.811 63.200 0.146 0.000 1.131 105 S HN 0.838 nan 8.310 nan 0.000 0.467 106 G N -0.140 108.870 108.800 0.349 0.000 2.731 106 G HA2 0.726 4.678 3.960 -0.013 0.000 0.309 106 G HA3 0.726 4.678 3.960 -0.013 0.000 0.309 106 G C -1.511 173.652 174.900 0.438 0.000 1.273 106 G CA -0.485 44.907 45.100 0.487 0.000 0.798 106 G HN 1.015 nan 8.290 nan 0.000 0.509 107 T N -0.242 114.560 114.554 0.413 0.000 2.956 107 T HA 0.547 4.889 4.350 -0.013 0.000 0.312 107 T C -0.737 174.116 174.700 0.254 0.000 1.151 107 T CA -0.626 61.670 62.100 0.326 0.000 1.024 107 T CB 2.264 71.312 68.868 0.299 0.000 1.140 107 T HN 0.641 nan 8.240 nan 0.000 0.473 108 R N 2.371 122.988 120.500 0.194 0.000 2.265 108 R HA 0.685 5.017 4.340 -0.013 0.000 0.319 108 R C -1.208 175.171 176.300 0.132 0.000 1.006 108 R CA -0.729 55.468 56.100 0.162 0.000 0.880 108 R CB 0.441 30.813 30.300 0.120 0.000 1.077 108 R HN 0.531 nan 8.270 nan 0.000 0.454 109 L N 5.580 126.906 121.223 0.172 0.000 2.353 109 L HA 0.318 4.650 4.340 -0.013 0.000 0.270 109 L C -1.009 175.974 176.870 0.189 0.000 1.003 109 L CA -0.215 54.697 54.840 0.119 0.000 0.862 109 L CB 1.242 43.347 42.059 0.076 0.000 1.221 109 L HN 0.677 nan 8.230 nan 0.000 0.430 110 Q N 3.325 123.198 119.800 0.122 0.000 2.282 110 Q HA 0.326 4.658 4.340 -0.013 0.000 0.260 110 Q C -0.702 175.400 176.000 0.170 0.000 0.964 110 Q CA -0.666 55.238 55.803 0.168 0.000 0.880 110 Q CB 1.851 30.637 28.738 0.080 0.000 1.286 110 Q HN 0.573 nan 8.270 nan 0.000 0.445 111 F N 1.246 121.187 119.950 -0.015 0.000 2.220 111 F HA -0.046 4.474 4.527 -0.013 0.000 0.266 111 F C 2.067 177.852 175.800 -0.025 0.000 1.279 111 F CA 0.108 58.097 58.000 -0.019 0.000 1.066 111 F CB 0.034 39.023 39.000 -0.018 0.000 0.981 111 F HN 0.552 nan 8.300 nan 0.000 0.537 112 E N 0.616 120.948 120.200 0.220 0.000 2.070 112 E HA -0.055 4.288 4.350 -0.013 0.000 0.197 112 E C 1.605 178.230 176.600 0.041 0.000 1.004 112 E CA 1.070 57.540 56.400 0.117 0.000 0.805 112 E CB -1.106 28.646 29.700 0.087 0.000 0.744 112 E HN 0.681 nan 8.360 nan 0.000 0.451 113 G N -0.209 108.609 108.800 0.030 0.000 2.565 113 G HA2 -0.319 3.634 3.960 -0.013 0.000 0.295 113 G HA3 -0.319 3.634 3.960 -0.013 0.000 0.295 113 G C 0.209 175.116 174.900 0.011 0.000 1.165 113 G CA 1.016 46.122 45.100 0.011 0.000 0.977 113 G HN 0.897 nan 8.290 nan 0.000 0.546 114 S N -1.690 114.014 115.700 0.006 0.000 2.708 114 S HA 0.442 4.904 4.470 -0.013 0.000 0.274 114 S C -1.704 172.897 174.600 0.002 0.000 0.927 114 S CA 0.780 58.984 58.200 0.008 0.000 1.002 114 S CB 0.488 63.693 63.200 0.007 0.000 1.265 114 S HN 2.254 nan 8.310 nan 0.000 0.457 115 N N 1.283 119.984 118.700 0.002 0.000 6.838 115 N HA 0.085 4.818 4.740 -0.013 0.000 0.115 115 N C -1.324 174.187 175.510 0.001 0.000 1.030 115 N CA 0.273 53.323 53.050 -0.000 0.000 1.175 115 N CB 0.550 39.036 38.487 -0.001 0.000 1.404 115 N HN 0.669 nan 8.380 nan 0.000 1.242 116 E N 1.065 121.265 120.200 0.000 0.000 2.945 116 E HA 0.444 4.787 4.350 -0.013 0.000 0.196 116 E C -0.110 176.489 176.600 -0.001 0.000 0.965 116 E CA 0.470 56.871 56.400 0.001 0.000 1.270 116 E CB 0.168 29.870 29.700 0.003 0.000 1.045 116 E HN 0.754 nan 8.360 nan 0.000 0.474 117 G N 0.893 109.692 108.800 -0.002 0.000 3.383 117 G HA2 -0.173 3.779 3.960 -0.013 0.000 0.685 117 G HA3 -0.173 3.779 3.960 -0.013 0.000 0.685 117 G C -0.297 174.602 174.900 -0.003 0.000 1.104 117 G CA -0.156 44.943 45.100 -0.002 0.000 0.957 117 G HN 0.200 nan 8.290 nan 0.000 0.461 118 S N 1.412 117.110 115.700 -0.003 0.000 2.465 118 S HA 0.635 5.097 4.470 -0.013 0.000 0.280 118 S C 1.101 175.699 174.600 -0.003 0.000 1.232 118 S CA 0.652 58.850 58.200 -0.003 0.000 1.066 118 S CB 0.519 63.717 63.200 -0.003 0.000 0.929 118 S HN 0.656 nan 8.310 nan 0.000 0.494 119 K N 1.930 122.328 120.400 -0.003 0.000 3.179 119 K HA 0.060 4.372 4.320 -0.013 0.000 0.217 119 K C -0.378 176.220 176.600 -0.004 0.000 2.086 119 K CA 0.204 56.489 56.287 -0.003 0.000 1.488 119 K CB -0.258 32.240 32.500 -0.003 0.000 2.388 119 K HN 0.585 nan 8.250 nan 0.000 0.586 120 S N 1.294 116.992 115.700 -0.004 0.000 2.461 120 S HA 0.748 5.210 4.470 -0.013 0.000 0.322 120 S C -0.096 174.501 174.600 -0.005 0.000 1.063 120 S CA -0.348 57.850 58.200 -0.004 0.000 1.120 120 S CB 1.831 65.029 63.200 -0.005 0.000 0.968 120 S HN 0.254 nan 8.310 nan 0.000 0.467 121 S N 2.000 117.697 115.700 -0.004 0.000 3.302 121 S HA 0.002 4.464 4.470 -0.013 0.000 0.289 121 S C 0.009 174.606 174.600 -0.004 0.000 1.225 121 S CA -0.286 57.912 58.200 -0.005 0.000 1.730 121 S CB -0.909 62.288 63.200 -0.006 0.000 1.288 121 S HN 0.638 nan 8.310 nan 0.000 0.313 122 D N 0.100 120.497 120.400 -0.005 0.000 2.087 122 D HA 0.426 5.058 4.640 -0.013 0.000 0.210 122 D C 1.168 177.466 176.300 -0.004 0.000 0.973 122 D CA 2.499 56.496 54.000 -0.004 0.000 0.882 122 D CB -0.422 40.376 40.800 -0.005 0.000 1.019 122 D HN 0.987 nan 8.370 nan 0.000 0.450 123 G N -0.627 108.171 108.800 -0.004 0.000 2.217 123 G HA2 -0.122 3.830 3.960 -0.013 0.000 0.173 123 G HA3 -0.122 3.830 3.960 -0.013 0.000 0.173 123 G C -0.897 174.000 174.900 -0.004 0.000 1.324 123 G CA 0.146 45.243 45.100 -0.004 0.000 1.225 123 G HN 0.414 nan 8.290 nan 0.000 0.494 124 E N 0.254 120.452 120.200 -0.003 0.000 2.199 124 E HA 0.004 4.347 4.350 -0.013 0.000 0.208 124 E C 1.387 177.984 176.600 -0.004 0.000 1.310 124 E CA 1.764 58.162 56.400 -0.003 0.000 0.709 124 E CB -1.312 28.386 29.700 -0.003 0.000 1.127 124 E HN 2.668 nan 8.360 nan 0.000 0.354 125 G N -0.319 108.479 108.800 -0.004 0.000 2.561 125 G HA2 -0.459 3.493 3.960 -0.013 0.000 0.289 125 G HA3 -0.459 3.493 3.960 -0.013 0.000 0.289 125 G C 0.547 175.444 174.900 -0.005 0.000 1.169 125 G CA 1.876 46.973 45.100 -0.004 0.000 0.980 125 G HN 1.492 nan 8.290 nan 0.000 0.550 126 S N -3.351 112.346 115.700 -0.005 0.000 5.461 126 S HA 0.506 4.968 4.470 -0.013 0.000 0.132 126 S C 0.715 175.312 174.600 -0.005 0.000 1.056 126 S CA 1.183 59.381 58.200 -0.004 0.000 1.361 126 S CB 0.205 63.402 63.200 -0.004 0.000 2.077 126 S HN 2.560 nan 8.310 nan 0.000 0.692 127 S N 0.911 116.608 115.700 -0.005 0.000 4.017 127 S HA -0.085 4.377 4.470 -0.013 0.000 0.565 127 S C 0.362 174.960 174.600 -0.004 0.000 0.723 127 S CA 0.068 58.265 58.200 -0.005 0.000 1.352 127 S CB -2.673 60.524 63.200 -0.005 0.000 0.795 127 S HN 0.864 nan 8.310 nan 0.000 0.742 128 C N 0.000 119.298 119.300 -0.003 0.000 2.653 128 C HA 0.000 4.452 4.460 -0.013 0.000 0.325 128 C CA 0.000 59.017 59.018 -0.002 0.000 1.963 128 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 128 C HN 0.000 nan 8.230 nan 0.000 0.568