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 3kiy_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.951 120.654 118.700 0.005 0.000 5.854 2 N HA -0.167 4.573 4.740 0.000 0.000 0.383 2 N C -0.956 174.558 175.510 0.006 0.000 0.976 2 N CA 1.557 54.610 53.050 0.005 0.000 2.370 2 N CB -0.248 38.242 38.487 0.005 0.000 0.631 2 N HN 0.568 nan 8.380 nan 0.000 0.668 3 R N -0.291 120.213 120.500 0.007 0.000 2.053 3 R HA -0.183 4.157 4.340 0.000 0.000 0.197 3 R C 1.473 177.778 176.300 0.008 0.000 0.634 3 R CA 1.007 57.111 56.100 0.008 0.000 0.415 3 R CB -2.541 27.764 30.300 0.009 0.000 1.415 3 R HN 0.765 nan 8.270 nan 0.000 0.550 4 G N 0.554 109.359 108.800 0.007 0.000 2.517 4 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 4 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 4 G C 1.441 176.346 174.900 0.009 0.000 1.109 4 G CA 0.914 46.018 45.100 0.007 0.000 0.746 4 G HN 0.589 nan 8.290 nan 0.000 0.576 5 A N 0.274 123.100 122.820 0.009 0.000 1.854 5 A HA 0.216 4.536 4.320 0.000 0.000 0.214 5 A C 2.346 179.939 177.584 0.016 0.000 1.192 5 A CA 1.197 53.241 52.037 0.012 0.000 0.611 5 A CB -0.452 18.555 19.000 0.011 0.000 0.832 5 A HN 0.351 nan 8.150 nan 0.000 0.442 6 L N -0.189 121.043 121.223 0.015 0.000 2.141 6 L HA -0.083 4.257 4.340 0.000 0.000 0.209 6 L C 2.237 179.117 176.870 0.017 0.000 1.094 6 L CA 0.855 55.705 54.840 0.016 0.000 0.763 6 L CB -0.225 41.843 42.059 0.014 0.000 0.908 6 L HN 0.411 nan 8.230 nan 0.000 0.437 7 I N -0.278 120.301 120.570 0.015 0.000 2.335 7 I HA -0.355 3.815 4.170 0.000 0.000 0.251 7 I C 2.366 178.495 176.117 0.019 0.000 1.129 7 I CA 1.378 62.687 61.300 0.016 0.000 1.402 7 I CB -0.255 37.753 38.000 0.013 0.000 1.069 7 I HN 0.284 nan 8.210 nan 0.000 0.424 8 K N 0.676 121.088 120.400 0.020 0.000 2.076 8 K HA -0.051 4.269 4.320 0.000 0.000 0.204 8 K C 2.053 178.673 176.600 0.033 0.000 1.051 8 K CA 0.949 57.251 56.287 0.026 0.000 0.949 8 K CB -0.115 32.399 32.500 0.024 0.000 0.726 8 K HN 0.221 nan 8.250 nan 0.000 0.443 9 L N 0.954 122.196 121.223 0.032 0.000 2.263 9 L HA -0.229 4.111 4.340 0.000 0.000 0.216 9 L C 2.200 179.084 176.870 0.023 0.000 1.111 9 L CA 0.687 55.547 54.840 0.033 0.000 0.773 9 L CB -0.494 41.582 42.059 0.029 0.000 0.906 9 L HN 0.020 nan 8.230 nan 0.000 0.439 10 V N -0.430 119.498 119.914 0.024 0.000 2.229 10 V HA -0.256 3.865 4.120 0.000 0.000 0.243 10 V C 2.398 178.513 176.094 0.036 0.000 1.042 10 V CA 1.796 64.111 62.300 0.025 0.000 1.000 10 V CB -0.311 31.526 31.823 0.023 0.000 0.637 10 V HN 0.365 nan 8.190 nan 0.000 0.446 11 E N 0.701 120.926 120.200 0.042 0.000 2.136 11 E HA -0.181 4.170 4.350 0.000 0.000 0.202 11 E C 1.521 178.157 176.600 0.062 0.000 1.019 11 E CA 1.346 57.784 56.400 0.064 0.000 0.819 11 E CB -0.518 29.207 29.700 0.041 0.000 0.739 11 E HN 0.468 nan 8.360 nan 0.000 0.458 12 S N 1.524 117.223 115.700 -0.002 0.000 3.806 12 S HA 0.021 4.491 4.470 0.000 0.000 0.218 12 S C 0.264 174.804 174.600 -0.100 0.000 1.146 12 S CA 0.105 58.219 58.200 -0.143 0.000 1.030 12 S CB -0.233 62.926 63.200 -0.068 0.000 1.617 12 S HN 0.120 nan 8.310 nan 0.000 0.487 13 R N 1.427 121.995 120.500 0.113 0.000 2.748 13 R HA 0.179 4.519 4.340 0.000 0.000 0.395 13 R C -0.699 175.672 176.300 0.118 0.000 1.128 13 R CA -0.107 56.046 56.100 0.088 0.000 1.042 13 R CB -0.125 30.212 30.300 0.062 0.000 1.392 13 R HN 0.481 nan 8.270 nan 0.000 0.582 14 Y N -0.155 119.965 120.300 -0.300 0.000 2.500 14 Y HA 0.089 4.639 4.550 0.000 0.000 0.246 14 Y C 1.074 176.867 175.900 -0.177 0.000 1.146 14 Y CA -1.437 56.528 58.100 -0.224 0.000 1.230 14 Y CB 0.179 38.501 38.460 -0.230 0.000 1.214 14 Y HN -0.179 nan 8.280 nan 0.000 0.526 15 V N 0.143 120.021 119.914 -0.059 0.000 2.584 15 V HA 0.115 4.235 4.120 0.000 0.000 0.303 15 V C 0.788 176.881 176.094 -0.003 0.000 1.035 15 V CA -0.973 61.356 62.300 0.049 0.000 1.172 15 V CB 0.409 32.239 31.823 0.012 0.000 0.896 15 V HN 0.075 nan 8.190 nan 0.000 0.486 16 R N 3.157 123.567 120.500 -0.150 0.000 2.697 16 R HA 0.534 4.874 4.340 0.000 0.000 0.262 16 R C 1.059 177.286 176.300 -0.121 0.000 1.255 16 R CA 0.396 56.384 56.100 -0.187 0.000 1.136 16 R CB 0.681 30.774 30.300 -0.344 0.000 1.169 16 R HN 1.023 nan 8.270 nan 0.000 0.594 17 T N -1.798 112.700 114.554 -0.093 0.000 3.356 17 T HA -0.058 4.292 4.350 0.000 0.000 0.268 17 T C 0.351 175.024 174.700 -0.044 0.000 0.851 17 T CA 0.395 62.463 62.100 -0.052 0.000 0.801 17 T CB -0.323 68.525 68.868 -0.033 0.000 1.240 17 T HN 0.654 nan 8.240 nan 0.000 0.747 18 D N 1.741 122.110 120.400 -0.051 0.000 2.219 18 D HA 0.010 4.650 4.640 0.000 0.000 0.205 18 D C 0.830 177.101 176.300 -0.048 0.000 0.970 18 D CA 0.298 54.273 54.000 -0.042 0.000 0.851 18 D CB -0.406 40.370 40.800 -0.040 0.000 0.943 18 D HN 0.477 nan 8.370 nan 0.000 0.488 19 L N 1.777 122.964 121.223 -0.060 0.000 2.453 19 L HA 0.209 4.549 4.340 0.000 0.000 0.272 19 L C -1.783 175.061 176.870 -0.044 0.000 1.182 19 L CA -1.645 53.153 54.840 -0.071 0.000 0.858 19 L CB -0.356 41.654 42.059 -0.081 0.000 1.120 19 L HN -0.210 nan 8.230 nan 0.000 0.474 20 P HA 0.048 nan 4.420 nan 0.000 0.272 20 P C -0.795 176.554 177.300 0.082 0.000 1.248 20 P CA -0.291 62.796 63.100 -0.021 0.000 0.799 20 P CB 0.480 32.137 31.700 -0.073 0.000 0.997 21 E N 0.457 120.728 120.200 0.117 0.000 2.145 21 E HA 0.386 4.737 4.350 0.000 0.000 0.262 21 E C -0.991 175.747 176.600 0.231 0.000 0.883 21 E CA -0.526 55.983 56.400 0.182 0.000 0.748 21 E CB 0.311 30.046 29.700 0.059 0.000 1.140 21 E HN 0.354 nan 8.360 nan 0.000 0.417 22 F N 1.996 121.884 119.950 -0.103 0.000 2.639 22 F HA 0.752 5.279 4.527 0.000 0.000 0.339 22 F C -0.414 175.341 175.800 -0.076 0.000 1.071 22 F CA -1.260 56.689 58.000 -0.085 0.000 0.994 22 F CB 1.278 40.214 39.000 -0.106 0.000 1.341 22 F HN 0.272 nan 8.300 nan 0.000 0.498 23 R N -0.662 119.746 120.500 -0.153 0.000 2.664 23 R HA 0.347 4.687 4.340 0.000 0.000 0.266 23 R C -3.212 173.049 176.300 -0.066 0.000 1.046 23 R CA -1.852 54.104 56.100 -0.239 0.000 0.885 23 R CB 0.813 31.013 30.300 -0.167 0.000 1.254 23 R HN 0.324 nan 8.270 nan 0.000 0.465 24 P HA -0.224 nan 4.420 nan 0.000 0.029 24 P C -0.079 177.228 177.300 0.012 0.000 0.624 24 P CA 1.991 65.081 63.100 -0.016 0.000 1.012 24 P CB -0.542 31.135 31.700 -0.039 0.000 1.846 25 G N -0.672 108.156 108.800 0.047 0.000 2.561 25 G HA2 0.209 4.169 3.960 0.000 0.000 0.197 25 G HA3 0.209 4.169 3.960 0.000 0.000 0.197 25 G C -0.282 174.654 174.900 0.060 0.000 1.250 25 G CA 0.376 45.505 45.100 0.048 0.000 0.703 25 G HN 0.360 nan 8.290 nan 0.000 0.625 26 D N -0.856 119.601 120.400 0.095 0.000 2.969 26 D HA 0.071 4.711 4.640 0.000 0.000 0.127 26 D C 0.346 176.692 176.300 0.077 0.000 0.974 26 D CA 0.418 54.468 54.000 0.084 0.000 1.703 26 D CB -0.026 40.798 40.800 0.041 0.000 1.540 26 D HN 0.206 nan 8.370 nan 0.000 0.821 27 T N 0.993 115.609 114.554 0.103 0.000 3.595 27 T HA 0.578 4.928 4.350 0.000 0.000 0.185 27 T C 0.063 174.754 174.700 -0.015 0.000 0.714 27 T CA 1.237 63.337 62.100 0.001 0.000 2.571 27 T CB 0.012 68.802 68.868 -0.130 0.000 2.075 27 T HN 0.906 nan 8.240 nan 0.000 0.333 28 V N 1.305 121.210 119.914 -0.015 0.000 2.838 28 V HA 0.268 4.388 4.120 0.000 0.000 0.415 28 V C -1.090 174.975 176.094 -0.048 0.000 0.682 28 V CA -0.521 61.773 62.300 -0.011 0.000 1.944 28 V CB -0.108 31.693 31.823 -0.037 0.000 2.451 28 V HN 1.059 nan 8.190 nan 0.000 0.482 29 R N 2.325 122.809 120.500 -0.028 0.000 3.791 29 R HA 0.575 4.915 4.340 0.000 0.000 0.261 29 R C -0.328 175.914 176.300 -0.097 0.000 0.979 29 R CA 0.103 56.163 56.100 -0.068 0.000 1.020 29 R CB 1.068 31.302 30.300 -0.109 0.000 1.256 29 R HN 2.148 nan 8.270 nan 0.000 0.563 30 V N 0.486 120.364 119.914 -0.060 0.000 2.943 30 V HA -0.102 4.018 4.120 0.000 0.000 0.189 30 V C 0.453 176.487 176.094 -0.100 0.000 2.287 30 V CA 1.231 63.498 62.300 -0.056 0.000 1.953 30 V CB -0.435 31.371 31.823 -0.028 0.000 0.968 30 V HN 1.244 nan 8.190 nan 0.000 0.510 31 S N 2.353 117.963 115.700 -0.150 0.000 3.986 31 S HA 0.893 5.363 4.470 0.000 0.000 0.228 31 S C 0.148 174.542 174.600 -0.344 0.000 1.044 31 S CA 0.084 57.966 58.200 -0.529 0.000 1.556 31 S CB 1.373 64.207 63.200 -0.610 0.000 1.056 31 S HN 2.143 nan 8.310 nan 0.000 0.715 32 Y N -2.461 117.879 120.300 0.067 0.000 3.034 32 Y HA 0.430 4.980 4.550 0.000 0.000 0.333 32 Y C -0.468 175.462 175.900 0.051 0.000 0.920 32 Y CA -1.096 57.036 58.100 0.054 0.000 1.044 32 Y CB -1.041 37.456 38.460 0.062 0.000 1.413 32 Y HN 0.252 nan 8.280 nan 0.000 0.543 33 K N 2.880 123.200 120.400 -0.133 0.000 2.369 33 K HA -0.064 4.256 4.320 0.000 0.000 0.245 33 K C 0.380 177.025 176.600 0.075 0.000 1.112 33 K CA 0.593 56.876 56.287 -0.006 0.000 1.179 33 K CB 0.330 32.793 32.500 -0.062 0.000 0.734 33 K HN 0.246 nan 8.250 nan 0.000 0.502 34 V N 3.344 123.323 119.914 0.108 0.000 3.214 34 V HA 0.432 4.552 4.120 0.000 0.000 0.306 34 V C 0.495 176.621 176.094 0.053 0.000 1.078 34 V CA -0.122 62.226 62.300 0.081 0.000 1.077 34 V CB 1.084 32.956 31.823 0.082 0.000 1.121 34 V HN 0.944 nan 8.190 nan 0.000 0.468 35 K N 0.630 121.055 120.400 0.041 0.000 5.165 35 K HA 0.080 4.400 4.320 0.000 0.000 0.659 35 K C -0.094 176.521 176.600 0.026 0.000 1.092 35 K CA 0.003 56.308 56.287 0.030 0.000 0.952 35 K CB -0.143 32.373 32.500 0.026 0.000 1.430 35 K HN 0.589 nan 8.250 nan 0.000 0.654 36 E N -0.338 119.874 120.200 0.020 0.000 3.801 36 E HA -0.221 4.129 4.350 0.000 0.000 0.319 36 E C 0.516 177.127 176.600 0.018 0.000 0.784 36 E CA 1.707 58.117 56.400 0.017 0.000 1.183 36 E CB -1.639 28.072 29.700 0.018 0.000 1.601 36 E HN 1.922 nan 8.360 nan 0.000 0.441 37 G N 1.046 109.858 108.800 0.020 0.000 2.353 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.294 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.294 37 G C -0.500 174.413 174.900 0.021 0.000 1.077 37 G CA 0.576 45.687 45.100 0.019 0.000 1.098 37 G HN 0.984 nan 8.290 nan 0.000 0.511 38 N N -1.448 117.268 118.700 0.026 0.000 5.094 38 N HA 0.011 4.751 4.740 0.000 0.000 0.159 38 N C 0.171 175.703 175.510 0.038 0.000 1.016 38 N CA -0.910 52.157 53.050 0.028 0.000 1.158 38 N CB 0.271 38.772 38.487 0.024 0.000 1.540 38 N HN 0.175 nan 8.380 nan 0.000 0.969 39 R N 0.422 120.948 120.500 0.043 0.000 2.500 39 R HA 0.007 4.347 4.340 0.000 0.000 0.212 39 R C 0.871 177.209 176.300 0.064 0.000 1.330 39 R CA 0.716 56.852 56.100 0.060 0.000 1.262 39 R CB -0.628 29.708 30.300 0.060 0.000 0.998 39 R HN 0.743 nan 8.270 nan 0.000 0.484 40 T N -2.202 112.382 114.554 0.050 0.000 2.897 40 T HA 0.377 4.727 4.350 0.000 0.000 0.278 40 T C 0.073 174.799 174.700 0.043 0.000 0.981 40 T CA -0.846 61.281 62.100 0.046 0.000 0.973 40 T CB 1.572 70.459 68.868 0.032 0.000 1.092 40 T HN 0.202 nan 8.240 nan 0.000 0.543 41 R N 0.242 120.763 120.500 0.035 0.000 1.124 41 R HA -0.113 4.227 4.340 0.000 0.000 0.425 41 R C -1.011 175.301 176.300 0.020 0.000 1.336 41 R CA 0.411 56.526 56.100 0.024 0.000 0.984 41 R CB -1.607 28.705 30.300 0.019 0.000 3.079 41 R HN 0.982 nan 8.270 nan 0.000 0.509 42 I N 1.014 121.590 120.570 0.010 0.000 2.362 42 I HA 0.454 4.624 4.170 0.000 0.000 0.289 42 I C 0.208 176.310 176.117 -0.024 0.000 0.994 42 I CA -0.824 60.471 61.300 -0.008 0.000 1.158 42 I CB 1.882 39.890 38.000 0.013 0.000 1.315 42 I HN 0.478 nan 8.210 nan 0.000 0.451 43 Q N 4.536 124.303 119.800 -0.055 0.000 2.245 43 Q HA 0.363 4.703 4.340 0.000 0.000 0.256 43 Q C -1.315 174.671 176.000 -0.022 0.000 0.942 43 Q CA -0.554 55.231 55.803 -0.030 0.000 0.896 43 Q CB 1.975 30.698 28.738 -0.024 0.000 1.272 43 Q HN 0.723 nan 8.270 nan 0.000 0.442 44 D N 1.942 122.347 120.400 0.008 0.000 2.229 44 D HA 0.299 4.939 4.640 0.000 0.000 0.249 44 D C -1.460 174.901 176.300 0.102 0.000 1.027 44 D CA -0.076 53.937 54.000 0.023 0.000 0.923 44 D CB 0.836 41.630 40.800 -0.009 0.000 1.174 44 D HN 0.376 nan 8.370 nan 0.000 0.443 45 F N 1.374 121.289 119.950 -0.059 0.000 2.443 45 F HA 0.219 4.746 4.527 0.000 0.000 0.369 45 F C -0.290 175.496 175.800 -0.023 0.000 1.090 45 F CA -0.931 57.061 58.000 -0.012 0.000 1.129 45 F CB 0.964 40.002 39.000 0.062 0.000 1.367 45 F HN 0.157 nan 8.300 nan 0.000 0.465 46 E N 3.728 123.773 120.200 -0.258 0.000 2.029 46 E HA 0.527 4.877 4.350 0.000 0.000 0.276 46 E C 0.030 176.474 176.600 -0.259 0.000 1.163 46 E CA 0.150 56.434 56.400 -0.195 0.000 0.909 46 E CB 0.134 29.732 29.700 -0.170 0.000 1.046 46 E HN 0.759 nan 8.360 nan 0.000 0.406 47 G N 2.963 111.704 108.800 -0.098 0.000 2.749 47 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 47 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 47 G C -1.339 173.595 174.900 0.056 0.000 1.352 47 G CA -0.893 44.181 45.100 -0.043 0.000 0.789 47 G HN 0.354 nan 8.290 nan 0.000 0.509 48 I N 0.229 120.843 120.570 0.073 0.000 2.437 48 I HA 0.418 4.588 4.170 0.000 0.000 0.298 48 I C 0.435 176.638 176.117 0.144 0.000 0.984 48 I CA -1.001 60.346 61.300 0.080 0.000 1.214 48 I CB 1.848 39.862 38.000 0.023 0.000 1.365 48 I HN 0.221 nan 8.210 nan 0.000 0.469 49 V N 7.091 127.107 119.914 0.170 0.000 2.387 49 V HA 0.174 4.294 4.120 0.000 0.000 0.260 49 V C 0.744 176.889 176.094 0.086 0.000 1.054 49 V CA 0.247 62.685 62.300 0.230 0.000 0.967 49 V CB 0.246 32.265 31.823 0.327 0.000 1.036 49 V HN 0.660 nan 8.190 nan 0.000 0.481 50 I N 6.200 126.798 120.570 0.046 0.000 2.584 50 I HA 0.282 4.452 4.170 0.000 0.000 0.255 50 I C 1.136 177.134 176.117 -0.199 0.000 1.145 50 I CA 0.881 62.118 61.300 -0.105 0.000 1.462 50 I CB -0.362 37.569 38.000 -0.116 0.000 1.102 50 I HN 0.784 nan 8.210 nan 0.000 0.433 51 R N 0.444 120.889 120.500 -0.091 0.000 2.664 51 R HA 0.411 4.751 4.340 0.000 0.000 0.260 51 R C -2.236 174.077 176.300 0.020 0.000 1.062 51 R CA -0.516 55.514 56.100 -0.117 0.000 0.902 51 R CB 0.989 31.133 30.300 -0.260 0.000 1.258 51 R HN -0.009 nan 8.270 nan 0.000 0.465 52 I N 4.174 124.742 120.570 -0.003 0.000 2.500 52 I HA 0.377 4.547 4.170 0.000 0.000 0.286 52 I C -0.356 175.773 176.117 0.021 0.000 1.063 52 I CA -0.963 60.358 61.300 0.035 0.000 1.062 52 I CB 2.063 40.018 38.000 -0.075 0.000 1.223 52 I HN 0.562 nan 8.210 nan 0.000 0.435 53 R N 5.787 126.319 120.500 0.053 0.000 2.215 53 R HA 0.631 4.971 4.340 0.000 0.000 0.337 53 R C -0.606 175.714 176.300 0.034 0.000 1.010 53 R CA -0.794 55.328 56.100 0.036 0.000 0.871 53 R CB 0.997 31.320 30.300 0.039 0.000 1.134 53 R HN 0.520 nan 8.270 nan 0.000 0.477 54 R N 1.864 122.374 120.500 0.018 0.000 2.637 54 R HA 0.157 4.497 4.340 0.000 0.000 0.269 54 R C -0.115 176.194 176.300 0.014 0.000 1.089 54 R CA -0.462 55.648 56.100 0.018 0.000 1.177 54 R CB 0.410 30.713 30.300 0.006 0.000 1.091 54 R HN 0.798 nan 8.270 nan 0.000 0.540 55 N N -0.593 118.118 118.700 0.019 0.000 3.660 55 N HA 0.033 4.773 4.740 0.000 0.000 0.128 55 N C 0.039 175.564 175.510 0.025 0.000 1.022 55 N CA 0.714 53.769 53.050 0.008 0.000 2.474 55 N CB -0.163 38.312 38.487 -0.019 0.000 1.518 55 N HN 0.828 nan 8.380 nan 0.000 0.750 56 G N 1.443 110.275 108.800 0.054 0.000 2.646 56 G HA2 -0.399 3.561 3.960 0.000 0.000 0.324 56 G HA3 -0.399 3.561 3.960 0.000 0.000 0.324 56 G C 0.505 175.498 174.900 0.154 0.000 1.195 56 G CA 0.533 45.690 45.100 0.094 0.000 0.976 56 G HN 0.550 nan 8.290 nan 0.000 0.546 57 F N 3.339 123.252 119.950 -0.062 0.000 2.112 57 F HA 0.244 4.771 4.527 0.000 0.000 0.268 57 F C 1.884 177.546 175.800 -0.230 0.000 1.100 57 F CA 0.404 58.294 58.000 -0.183 0.000 1.170 57 F CB 0.035 38.938 39.000 -0.163 0.000 1.714 57 F HN 0.921 nan 8.300 nan 0.000 0.525 58 N N 1.249 119.387 118.700 -0.938 0.000 2.745 58 N HA -0.268 4.472 4.740 0.000 0.000 0.266 58 N C -0.659 174.685 175.510 -0.276 0.000 0.953 58 N CA 0.253 52.843 53.050 -0.766 0.000 0.854 58 N CB -1.604 36.322 38.487 -0.934 0.000 0.927 58 N HN 0.620 nan 8.380 nan 0.000 0.568 59 T N -1.969 112.528 114.554 -0.096 0.000 2.928 59 T HA 0.582 4.932 4.350 0.000 0.000 0.284 59 T C 0.332 175.097 174.700 0.108 0.000 1.008 59 T CA 0.036 62.145 62.100 0.015 0.000 1.057 59 T CB 2.118 71.027 68.868 0.068 0.000 1.018 59 T HN 0.397 nan 8.240 nan 0.000 0.493 60 T N -0.124 114.514 114.554 0.142 0.000 2.865 60 T HA 0.789 5.139 4.350 0.000 0.000 0.294 60 T C -0.793 174.122 174.700 0.358 0.000 1.119 60 T CA -1.094 61.162 62.100 0.261 0.000 1.007 60 T CB 1.438 70.360 68.868 0.089 0.000 1.225 60 T HN 0.961 nan 8.240 nan 0.000 0.515 61 F N -0.982 119.064 119.950 0.161 0.000 2.629 61 F HA 0.866 5.393 4.527 0.000 0.000 0.316 61 F C -0.431 175.490 175.800 0.202 0.000 1.081 61 F CA -1.071 57.032 58.000 0.171 0.000 0.954 61 F CB 1.784 40.946 39.000 0.269 0.000 1.337 61 F HN 0.896 nan 8.300 nan 0.000 0.474 62 T N -0.567 114.077 114.554 0.151 0.000 2.907 62 T HA 0.804 5.154 4.350 0.000 0.000 0.292 62 T C -1.459 173.358 174.700 0.195 0.000 1.043 62 T CA -0.809 61.311 62.100 0.034 0.000 1.003 62 T CB 1.729 70.597 68.868 0.001 0.000 1.084 62 T HN 0.726 nan 8.240 nan 0.000 0.483 63 V N 1.550 121.596 119.914 0.219 0.000 2.709 63 V HA 0.663 4.783 4.120 0.000 0.000 0.308 63 V C -0.293 176.029 176.094 0.379 0.000 1.062 63 V CA -1.035 61.490 62.300 0.376 0.000 0.901 63 V CB 1.919 34.113 31.823 0.618 0.000 1.003 63 V HN 0.967 nan 8.190 nan 0.000 0.425 64 R N 3.243 123.882 120.500 0.232 0.000 2.215 64 R HA 0.555 4.895 4.340 0.000 0.000 0.336 64 R C -0.472 175.866 176.300 0.064 0.000 0.996 64 R CA -0.337 55.850 56.100 0.145 0.000 0.847 64 R CB 0.708 31.042 30.300 0.056 0.000 1.127 64 R HN 0.724 nan 8.270 nan 0.000 0.465 65 K N 1.934 122.352 120.400 0.030 0.000 2.245 65 K HA 0.566 4.886 4.320 0.000 0.000 0.234 65 K C -1.155 175.393 176.600 -0.087 0.000 1.021 65 K CA -0.738 55.443 56.287 -0.176 0.000 0.898 65 K CB 1.465 33.668 32.500 -0.495 0.000 1.163 65 K HN 0.254 nan 8.250 nan 0.000 0.459 66 V N 1.435 121.271 119.914 -0.130 0.000 2.570 66 V HA 0.253 4.373 4.120 0.000 0.000 0.271 66 V C -0.924 175.091 176.094 -0.132 0.000 1.005 66 V CA -0.881 61.368 62.300 -0.086 0.000 1.111 66 V CB 0.678 32.457 31.823 -0.073 0.000 1.259 66 V HN 0.671 nan 8.190 nan 0.000 0.571 67 S N 2.395 118.020 115.700 -0.125 0.000 2.443 67 S HA 0.516 4.986 4.470 0.000 0.000 0.284 67 S C 0.233 174.783 174.600 -0.083 0.000 1.206 67 S CA -0.005 58.076 58.200 -0.199 0.000 1.074 67 S CB -0.174 62.986 63.200 -0.065 0.000 0.963 67 S HN 0.611 nan 8.310 nan 0.000 0.501 68 Y N 1.114 121.402 120.300 -0.021 0.000 2.885 68 Y HA -0.408 4.142 4.550 0.000 0.000 0.466 68 Y C 2.032 177.928 175.900 -0.007 0.000 1.189 68 Y CA 1.226 59.319 58.100 -0.012 0.000 2.539 68 Y CB -1.681 36.774 38.460 -0.007 0.000 1.224 68 Y HN 0.608 nan 8.280 nan 0.000 0.631 69 G N 0.216 109.134 108.800 0.198 0.000 2.446 69 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 69 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 69 G C 0.480 175.419 174.900 0.065 0.000 1.168 69 G CA 1.579 46.737 45.100 0.098 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.551 70 V N 0.232 120.191 119.914 0.075 0.000 3.264 70 V HA 0.596 4.716 4.120 0.000 0.000 0.304 70 V C 0.987 177.103 176.094 0.038 0.000 1.086 70 V CA -0.192 62.141 62.300 0.055 0.000 1.090 70 V CB 1.123 32.985 31.823 0.065 0.000 1.112 70 V HN 0.328 nan 8.190 nan 0.000 0.472 71 G N 0.004 108.827 108.800 0.037 0.000 2.420 71 G HA2 0.640 4.600 3.960 0.000 0.000 0.331 71 G HA3 0.640 4.600 3.960 0.000 0.000 0.331 71 G C -1.292 173.643 174.900 0.058 0.000 1.168 71 G CA -0.452 44.667 45.100 0.032 0.000 0.936 71 G HN 0.615 nan 8.290 nan 0.000 0.479 72 V N 0.994 120.957 119.914 0.082 0.000 2.789 72 V HA 0.532 4.652 4.120 0.000 0.000 0.311 72 V C -0.446 175.783 176.094 0.226 0.000 1.073 72 V CA -0.932 61.459 62.300 0.152 0.000 0.921 72 V CB 1.903 33.859 31.823 0.222 0.000 1.009 72 V HN 0.832 nan 8.190 nan 0.000 0.426 73 E N 2.956 123.252 120.200 0.160 0.000 2.244 73 E HA 0.733 5.083 4.350 0.000 0.000 0.266 73 E C -1.093 175.493 176.600 -0.024 0.000 0.914 73 E CA -1.077 55.398 56.400 0.124 0.000 0.794 73 E CB 2.458 32.194 29.700 0.061 0.000 1.210 73 E HN 0.382 nan 8.360 nan 0.000 0.414 74 R N 1.774 122.170 120.500 -0.172 0.000 2.522 74 R HA 0.431 4.771 4.340 0.000 0.000 0.283 74 R C -1.073 174.811 176.300 -0.693 0.000 1.074 74 R CA -0.517 55.227 56.100 -0.594 0.000 0.925 74 R CB 1.381 30.986 30.300 -1.159 0.000 1.205 74 R HN 0.559 nan 8.270 nan 0.000 0.436 75 I N 3.747 123.886 120.570 -0.718 0.000 2.336 75 I HA 0.406 4.576 4.170 0.000 0.000 0.292 75 I C -0.473 175.134 176.117 -0.850 0.000 0.991 75 I CA -0.488 60.456 61.300 -0.593 0.000 1.227 75 I CB 0.698 38.514 38.000 -0.307 0.000 1.366 75 I HN 0.289 nan 8.210 nan 0.000 0.466 76 F N 6.456 126.086 119.950 -0.533 0.000 2.495 76 F HA 0.404 4.931 4.527 0.000 0.000 0.327 76 F C -1.756 173.949 175.800 -0.158 0.000 1.103 76 F CA -2.030 55.713 58.000 -0.429 0.000 0.949 76 F CB 1.333 39.923 39.000 -0.683 0.000 1.142 76 F HN 0.261 nan 8.300 nan 0.000 0.457 77 P HA -0.056 nan 4.420 nan 0.000 0.225 77 P C 1.067 178.645 177.300 0.464 0.000 1.148 77 P CA 1.157 64.381 63.100 0.207 0.000 0.779 77 P CB 0.398 32.164 31.700 0.110 0.000 0.780 78 L N -4.492 117.151 121.223 0.699 0.000 5.044 78 L HA -0.239 4.101 4.340 0.000 0.000 0.412 78 L C -0.876 176.370 176.870 0.627 0.000 0.971 78 L CA 0.719 56.024 54.840 0.774 0.000 1.411 78 L CB -1.183 41.310 42.059 0.725 0.000 1.884 78 L HN 0.253 nan 8.230 nan 0.000 0.631 79 H N -2.295 116.948 119.070 0.287 0.000 2.961 79 H HA 0.653 5.209 4.556 0.000 0.000 0.371 79 H C 0.453 175.883 175.328 0.170 0.000 1.190 79 H CA 0.232 56.431 56.048 0.252 0.000 1.138 79 H CB 1.862 31.872 29.762 0.414 0.000 1.816 79 H HN 0.090 nan 8.280 nan 0.000 0.551 80 S N 0.835 116.670 115.700 0.226 0.000 4.152 80 S HA -0.212 4.258 4.470 0.000 0.000 0.275 80 S C -1.053 173.557 174.600 0.017 0.000 1.862 80 S CA 1.424 59.696 58.200 0.120 0.000 4.243 80 S CB -1.965 61.322 63.200 0.145 0.000 0.213 80 S HN 0.669 nan 8.310 nan 0.000 0.454 81 P HA 0.147 nan 4.420 nan 0.000 0.215 81 P C 0.258 177.591 177.300 0.054 0.000 1.157 81 P CA 1.147 64.097 63.100 -0.249 0.000 0.863 81 P CB -0.488 30.574 31.700 -1.063 0.000 0.787 82 L N 0.112 121.431 121.223 0.159 0.000 2.660 82 L HA -0.003 4.337 4.340 0.000 0.000 0.272 82 L C 1.572 178.525 176.870 0.139 0.000 1.194 82 L CA 0.245 55.261 54.840 0.293 0.000 0.945 82 L CB -1.875 40.298 42.059 0.191 0.000 1.212 82 L HN 0.053 nan 8.230 nan 0.000 0.490 83 I N 0.863 121.505 120.570 0.121 0.000 2.162 83 I HA -0.055 4.115 4.170 0.000 0.000 0.238 83 I C 1.285 177.411 176.117 0.015 0.000 1.076 83 I CA 0.676 62.010 61.300 0.057 0.000 1.353 83 I CB -0.223 37.807 38.000 0.049 0.000 1.063 83 I HN 0.847 nan 8.210 nan 0.000 0.408 84 Q N 1.097 120.895 119.800 -0.003 0.000 2.699 84 Q HA 0.532 4.872 4.340 0.000 0.000 0.240 84 Q C -0.476 175.479 176.000 -0.074 0.000 1.033 84 Q CA -0.991 54.789 55.803 -0.038 0.000 0.938 84 Q CB 1.663 30.378 28.738 -0.039 0.000 1.312 84 Q HN 0.230 nan 8.270 nan 0.000 0.507 85 K N -0.188 120.143 120.400 -0.115 0.000 2.652 85 K HA 0.281 4.601 4.320 0.000 0.000 0.169 85 K C -0.371 176.105 176.600 -0.206 0.000 1.238 85 K CA -0.138 56.032 56.287 -0.195 0.000 1.147 85 K CB 0.741 33.068 32.500 -0.289 0.000 0.985 85 K HN 0.676 nan 8.250 nan 0.000 0.508 86 I N 3.656 124.148 120.570 -0.131 0.000 2.996 86 I HA -0.164 4.006 4.170 0.000 0.000 0.311 86 I C -0.364 175.680 176.117 -0.121 0.000 1.219 86 I CA 0.682 61.917 61.300 -0.108 0.000 1.452 86 I CB 0.431 38.390 38.000 -0.069 0.000 1.319 86 I HN 0.224 nan 8.210 nan 0.000 0.564 87 D N 7.252 127.589 120.400 -0.106 0.000 2.217 87 D HA 0.253 4.893 4.640 0.000 0.000 0.248 87 D C 0.650 176.922 176.300 -0.046 0.000 1.008 87 D CA -0.625 53.324 54.000 -0.086 0.000 0.914 87 D CB 1.455 42.212 40.800 -0.071 0.000 1.182 87 D HN 0.227 nan 8.370 nan 0.000 0.451 88 I N 0.399 120.949 120.570 -0.034 0.000 2.716 88 I HA -0.044 4.126 4.170 0.000 0.000 0.222 88 I C 0.827 176.937 176.117 -0.012 0.000 1.055 88 I CA 0.449 61.734 61.300 -0.025 0.000 1.397 88 I CB -0.836 37.149 38.000 -0.025 0.000 1.230 88 I HN 0.334 nan 8.210 nan 0.000 0.412 89 V N 0.784 120.696 119.914 -0.002 0.000 2.326 89 V HA 0.343 4.463 4.120 0.000 0.000 0.281 89 V C 0.847 176.953 176.094 0.020 0.000 1.015 89 V CA -0.615 61.689 62.300 0.006 0.000 0.823 89 V CB 0.894 32.719 31.823 0.004 0.000 1.009 89 V HN 0.371 nan 8.190 nan 0.000 0.436 90 Q N 2.499 122.315 119.800 0.026 0.000 2.152 90 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 90 Q C 1.700 177.722 176.000 0.037 0.000 0.985 90 Q CA 2.129 57.958 55.803 0.043 0.000 0.863 90 Q CB -0.033 28.730 28.738 0.042 0.000 0.904 90 Q HN 0.782 nan 8.270 nan 0.000 0.422 91 R N -1.505 119.010 120.500 0.025 0.000 2.949 91 R HA -0.394 3.946 4.340 0.000 0.000 0.528 91 R C 1.683 178.000 176.300 0.027 0.000 0.725 91 R CA 1.764 57.878 56.100 0.023 0.000 0.551 91 R CB -1.778 28.534 30.300 0.020 0.000 0.606 91 R HN 0.523 nan 8.270 nan 0.000 0.279 92 G N 0.033 108.851 108.800 0.029 0.000 4.982 92 G HA2 -0.472 3.488 3.960 0.000 0.000 0.351 92 G HA3 -0.472 3.488 3.960 0.000 0.000 0.351 92 G C 0.265 175.187 174.900 0.038 0.000 1.462 92 G CA 0.883 46.003 45.100 0.033 0.000 1.248 92 G HN 0.569 nan 8.290 nan 0.000 0.842 93 R N 0.656 121.175 120.500 0.033 0.000 3.251 93 R HA -0.064 4.276 4.340 0.000 0.000 0.249 93 R C 0.628 176.957 176.300 0.048 0.000 0.949 93 R CA 1.500 57.620 56.100 0.033 0.000 0.645 93 R CB -1.959 28.358 30.300 0.030 0.000 1.065 93 R HN 1.986 nan 8.270 nan 0.000 0.452 94 A N 1.679 124.530 122.820 0.052 0.000 2.388 94 A HA 0.364 4.684 4.320 0.000 0.000 0.257 94 A C 1.212 178.839 177.584 0.071 0.000 1.095 94 A CA -0.330 51.757 52.037 0.083 0.000 0.791 94 A CB 0.411 19.454 19.000 0.071 0.000 1.029 94 A HN 0.379 nan 8.150 nan 0.000 0.489 95 R N 0.719 121.271 120.500 0.088 0.000 2.310 95 R HA 0.044 4.384 4.340 0.000 0.000 0.202 95 R C -0.034 176.301 176.300 0.059 0.000 0.933 95 R CA 0.461 56.595 56.100 0.057 0.000 1.054 95 R CB -0.306 30.017 30.300 0.039 0.000 0.985 95 R HN 0.843 nan 8.270 nan 0.000 0.489 96 R N -2.739 117.812 120.500 0.085 0.000 2.707 96 R HA 0.598 4.938 4.340 0.000 0.000 0.272 96 R C 0.332 176.667 176.300 0.059 0.000 1.011 96 R CA -0.274 55.873 56.100 0.079 0.000 0.893 96 R CB 0.820 31.188 30.300 0.114 0.000 1.233 96 R HN -0.210 nan 8.270 nan 0.000 0.464 97 A N 1.624 124.469 122.820 0.041 0.000 1.849 97 A HA -0.095 4.225 4.320 0.000 0.000 0.217 97 A C 0.188 177.762 177.584 -0.017 0.000 1.202 97 A CA 1.402 53.447 52.037 0.013 0.000 0.629 97 A CB -0.339 18.673 19.000 0.020 0.000 0.834 97 A HN 0.515 nan 8.150 nan 0.000 0.447 98 K N -0.261 120.136 120.400 -0.004 0.000 2.235 98 K HA 0.548 4.868 4.320 0.000 0.000 0.266 98 K C -1.299 175.252 176.600 -0.082 0.000 0.980 98 K CA -0.272 55.935 56.287 -0.135 0.000 0.849 98 K CB 1.542 34.001 32.500 -0.069 0.000 1.098 98 K HN 0.268 nan 8.250 nan 0.000 0.445 99 L N 1.152 122.232 121.223 -0.239 0.000 2.637 99 L HA 0.406 4.746 4.340 0.000 0.000 0.241 99 L C -0.520 176.175 176.870 -0.291 0.000 1.398 99 L CA -0.425 54.339 54.840 -0.126 0.000 0.895 99 L CB -0.437 41.508 42.059 -0.190 0.000 1.183 99 L HN 0.485 nan 8.230 nan 0.000 0.497 100 Y N -0.180 120.100 120.300 -0.033 0.000 2.561 100 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 100 Y C 2.100 177.977 175.900 -0.038 0.000 1.141 100 Y CA 0.401 58.474 58.100 -0.046 0.000 1.303 100 Y CB -0.868 37.603 38.460 0.018 0.000 1.015 100 Y HN 0.566 nan 8.280 nan 0.000 0.547 101 F N 1.034 121.100 119.950 0.193 0.000 2.154 101 F HA -0.269 4.258 4.527 0.000 0.000 0.301 101 F C 2.005 177.856 175.800 0.084 0.000 1.087 101 F CA 1.241 59.310 58.000 0.116 0.000 1.274 101 F CB -1.276 37.775 39.000 0.085 0.000 1.009 101 F HN 0.124 nan 8.300 nan 0.000 0.485 102 I N -0.237 120.009 120.570 -0.541 0.000 2.423 102 I HA -0.232 3.938 4.170 0.000 0.000 0.254 102 I C 2.397 178.492 176.117 -0.038 0.000 1.151 102 I CA 1.201 62.335 61.300 -0.277 0.000 1.421 102 I CB -0.764 36.984 38.000 -0.420 0.000 1.079 102 I HN 0.172 nan 8.210 nan 0.000 0.431 103 R N 1.602 122.100 120.500 -0.004 0.000 2.112 103 R HA -0.182 4.158 4.340 0.000 0.000 0.242 103 R C 2.083 178.418 176.300 0.058 0.000 1.137 103 R CA 2.291 58.417 56.100 0.043 0.000 0.944 103 R CB -0.696 29.652 30.300 0.081 0.000 0.857 103 R HN 0.615 nan 8.270 nan 0.000 0.435 104 N N 0.784 119.535 118.700 0.086 0.000 2.119 104 N HA -0.055 4.685 4.740 0.000 0.000 0.190 104 N C 0.758 176.316 175.510 0.080 0.000 1.068 104 N CA 0.738 53.836 53.050 0.080 0.000 0.872 104 N CB -0.402 38.139 38.487 0.091 0.000 1.053 104 N HN 0.066 nan 8.380 nan 0.000 0.447 105 L N 2.389 123.676 121.223 0.106 0.000 2.401 105 L HA 0.155 4.495 4.340 0.000 0.000 0.283 105 L C 0.090 177.027 176.870 0.111 0.000 1.151 105 L CA -0.298 54.600 54.840 0.096 0.000 0.942 105 L CB -0.062 42.051 42.059 0.090 0.000 1.283 105 L HN 0.270 nan 8.230 nan 0.000 0.442 106 S N 0.589 116.332 115.700 0.072 0.000 2.632 106 S HA 0.909 5.379 4.470 0.000 0.000 0.289 106 S C -0.667 173.957 174.600 0.039 0.000 1.115 106 S CA -0.307 57.925 58.200 0.053 0.000 0.889 106 S CB 3.117 66.333 63.200 0.026 0.000 1.116 106 S HN 0.671 nan 8.310 nan 0.000 0.486 107 D N 1.240 121.658 120.400 0.029 0.000 2.828 107 D HA -0.120 4.521 4.640 0.000 0.000 0.245 107 D C 0.641 176.952 176.300 0.019 0.000 0.813 107 D CA 0.202 54.214 54.000 0.020 0.000 0.639 107 D CB -0.750 40.064 40.800 0.023 0.000 3.121 107 D HN 0.611 nan 8.370 nan 0.000 0.331 108 R N 0.994 121.508 120.500 0.024 0.000 2.476 108 R HA 0.338 4.678 4.340 0.000 0.000 0.276 108 R C 0.731 177.051 176.300 0.033 0.000 0.941 108 R CA 0.253 56.367 56.100 0.022 0.000 1.088 108 R CB 0.436 30.747 30.300 0.017 0.000 1.216 108 R HN 0.324 nan 8.270 nan 0.000 0.533 109 E N 0.565 120.792 120.200 0.045 0.000 2.250 109 E HA 0.018 4.369 4.350 0.000 0.000 0.192 109 E C 1.583 178.233 176.600 0.082 0.000 0.986 109 E CA 0.273 56.709 56.400 0.060 0.000 0.849 109 E CB 0.309 30.051 29.700 0.070 0.000 0.797 109 E HN 0.229 nan 8.360 nan 0.000 0.482 110 I N 1.217 121.832 120.570 0.074 0.000 2.163 110 I HA -0.274 3.896 4.170 0.000 0.000 0.243 110 I C 2.246 178.400 176.117 0.061 0.000 1.085 110 I CA 1.511 62.855 61.300 0.072 0.000 1.347 110 I CB -0.712 37.306 38.000 0.029 0.000 1.044 110 I HN 0.103 nan 8.210 nan 0.000 0.408 111 R N 0.145 120.670 120.500 0.041 0.000 2.081 111 R HA -0.173 4.167 4.340 0.000 0.000 0.235 111 R C 2.431 178.755 176.300 0.040 0.000 1.131 111 R CA 1.377 57.496 56.100 0.032 0.000 0.960 111 R CB -0.376 29.936 30.300 0.021 0.000 0.856 111 R HN 0.291 nan 8.270 nan 0.000 0.436 112 R N 0.808 121.335 120.500 0.044 0.000 2.115 112 R HA -0.080 4.260 4.340 0.000 0.000 0.230 112 R C 1.418 177.752 176.300 0.057 0.000 1.111 112 R CA 1.261 57.387 56.100 0.042 0.000 0.976 112 R CB 0.179 30.502 30.300 0.038 0.000 0.870 112 R HN -0.048 nan 8.270 nan 0.000 0.445 113 K N 0.113 120.566 120.400 0.087 0.000 2.400 113 K HA 0.093 4.413 4.320 0.000 0.000 0.194 113 K C 0.222 176.899 176.600 0.129 0.000 1.033 113 K CA 0.444 56.809 56.287 0.129 0.000 1.021 113 K CB 0.561 33.203 32.500 0.237 0.000 0.808 113 K HN 0.254 nan 8.250 nan 0.000 0.505 114 L N 2.257 123.532 121.223 0.086 0.000 2.678 114 L HA 0.244 4.584 4.340 0.000 0.000 0.250 114 L C -0.325 176.570 176.870 0.042 0.000 1.455 114 L CA -0.519 54.360 54.840 0.065 0.000 0.823 114 L CB 0.657 42.745 42.059 0.047 0.000 1.107 114 L HN -0.186 nan 8.230 nan 0.000 0.514 115 R N 1.050 121.574 120.500 0.040 0.000 2.582 115 R HA 0.452 4.792 4.340 0.000 0.000 0.271 115 R C 0.471 176.785 176.300 0.025 0.000 1.078 115 R CA -0.224 55.893 56.100 0.028 0.000 1.127 115 R CB 0.893 31.209 30.300 0.025 0.000 1.038 115 R HN 0.368 nan 8.270 nan 0.000 0.500 116 A N 1.562 124.393 122.820 0.019 0.000 2.587 116 A HA -0.103 4.217 4.320 0.000 0.000 0.233 116 A C 0.302 177.896 177.584 0.017 0.000 1.049 116 A CA 0.190 52.237 52.037 0.016 0.000 0.754 116 A CB -0.045 18.962 19.000 0.012 0.000 0.977 116 A HN 0.591 nan 8.150 nan 0.000 0.509 117 D N 1.770 122.181 120.400 0.017 0.000 2.631 117 D HA 0.130 4.770 4.640 0.000 0.000 0.227 117 D C 1.431 177.739 176.300 0.012 0.000 1.146 117 D CA -0.163 53.847 54.000 0.016 0.000 1.009 117 D CB -0.175 40.636 40.800 0.017 0.000 1.057 117 D HN 0.545 nan 8.370 nan 0.000 0.509 118 R N 1.329 121.835 120.500 0.011 0.000 2.174 118 R HA -0.242 4.098 4.340 0.000 0.000 0.253 118 R C 1.792 178.097 176.300 0.007 0.000 1.165 118 R CA 1.342 57.447 56.100 0.008 0.000 0.984 118 R CB 0.073 30.378 30.300 0.007 0.000 0.873 118 R HN 0.354 nan 8.270 nan 0.000 0.456 119 K N 0.884 121.289 120.400 0.008 0.000 1.985 119 K HA -0.147 4.173 4.320 0.000 0.000 0.210 119 K C 2.038 178.642 176.600 0.007 0.000 1.047 119 K CA 1.442 57.733 56.287 0.007 0.000 0.932 119 K CB -0.017 32.487 32.500 0.007 0.000 0.716 119 K HN 0.070 nan 8.250 nan 0.000 0.439 120 R N 0.323 120.829 120.500 0.009 0.000 2.189 120 R HA -0.037 4.303 4.340 0.000 0.000 0.223 120 R C 2.283 178.589 176.300 0.010 0.000 1.092 120 R CA 1.266 57.372 56.100 0.010 0.000 0.989 120 R CB -0.298 30.010 30.300 0.013 0.000 0.876 120 R HN 0.346 nan 8.270 nan 0.000 0.457 121 I N 0.686 121.261 120.570 0.009 0.000 2.193 121 I HA -0.206 3.964 4.170 0.000 0.000 0.240 121 I C 1.478 177.598 176.117 0.005 0.000 1.084 121 I CA 1.237 62.541 61.300 0.008 0.000 1.365 121 I CB -0.380 37.624 38.000 0.007 0.000 1.064 121 I HN -0.022 nan 8.210 nan 0.000 0.410 122 D N 1.147 121.550 120.400 0.005 0.000 2.133 122 D HA -0.248 4.392 4.640 0.000 0.000 0.192 122 D C 2.111 178.412 176.300 0.003 0.000 1.001 122 D CA 1.423 55.425 54.000 0.003 0.000 0.844 122 D CB -0.310 40.492 40.800 0.003 0.000 0.944 122 D HN 0.518 nan 8.370 nan 0.000 0.447 123 Q N -0.037 119.765 119.800 0.003 0.000 2.515 123 Q HA -0.067 4.273 4.340 0.000 0.000 0.214 123 Q C 0.325 176.327 176.000 0.003 0.000 0.971 123 Q CA 0.744 56.549 55.803 0.003 0.000 0.952 123 Q CB 0.223 28.964 28.738 0.003 0.000 0.999 123 Q HN 0.290 nan 8.270 nan 0.000 0.524 124 D N 0.292 120.694 120.400 0.003 0.000 2.366 124 D HA 0.057 4.697 4.640 0.000 0.000 0.205 124 D C 1.495 177.794 176.300 -0.001 0.000 1.022 124 D CA -0.020 53.981 54.000 0.002 0.000 0.868 124 D CB 0.492 41.294 40.800 0.003 0.000 0.953 124 D HN 0.192 nan 8.370 nan 0.000 0.514 125 R N 1.270 121.770 120.500 -0.000 0.000 2.054 125 R HA 0.089 4.429 4.340 0.000 0.000 0.223 125 R C 2.215 178.514 176.300 -0.001 0.000 1.176 125 R CA 0.927 57.027 56.100 -0.001 0.000 0.934 125 R CB -1.212 29.088 30.300 -0.001 0.000 0.828 125 R HN -0.004 nan 8.270 nan 0.000 0.441 126 A N 1.572 124.392 122.820 -0.001 0.000 2.148 126 A HA -0.172 4.148 4.320 0.000 0.000 0.222 126 A C 2.270 179.853 177.584 -0.001 0.000 1.161 126 A CA 1.928 53.965 52.037 -0.001 0.000 0.662 126 A CB -0.588 18.412 19.000 -0.000 0.000 0.799 126 A HN 0.467 nan 8.150 nan 0.000 0.466 127 A N 0.797 123.616 122.820 -0.001 0.000 1.898 127 A HA -0.088 4.232 4.320 0.000 0.000 0.216 127 A C 1.785 179.367 177.584 -0.003 0.000 1.181 127 A CA 1.808 53.844 52.037 -0.002 0.000 0.620 127 A CB -0.547 18.452 19.000 -0.001 0.000 0.819 127 A HN 0.704 nan 8.150 nan 0.000 0.442 128 E N 0.299 120.497 120.200 -0.004 0.000 2.253 128 E HA -0.243 4.107 4.350 0.000 0.000 0.202 128 E C 1.008 177.605 176.600 -0.005 0.000 1.014 128 E CA 1.099 57.496 56.400 -0.005 0.000 0.823 128 E CB -0.899 28.798 29.700 -0.005 0.000 0.736 128 E HN 0.387 nan 8.360 nan 0.000 0.478 129 R N 1.144 121.642 120.500 -0.004 0.000 2.191 129 R HA -0.215 4.125 4.340 0.000 0.000 0.177 129 R C -0.899 175.399 176.300 -0.004 0.000 0.541 129 R CA 0.733 56.831 56.100 -0.004 0.000 0.502 129 R CB -1.585 28.713 30.300 -0.003 0.000 1.643 129 R HN 0.401 nan 8.270 nan 0.000 0.542 130 A N 3.693 126.511 122.820 -0.004 0.000 2.527 130 A HA 0.586 4.906 4.320 0.000 0.000 0.313 130 A C 0.493 178.075 177.584 -0.004 0.000 1.410 130 A CA 0.083 52.118 52.037 -0.004 0.000 1.060 130 A CB 0.323 19.320 19.000 -0.004 0.000 1.137 130 A HN 0.808 nan 8.150 nan 0.000 0.542 131 A N 3.541 126.358 122.820 -0.004 0.000 2.922 131 A HA 0.376 4.696 4.320 0.000 0.000 0.298 131 A C 0.614 178.196 177.584 -0.004 0.000 1.588 131 A CA -0.346 51.689 52.037 -0.004 0.000 1.288 131 A CB -0.372 18.626 19.000 -0.004 0.000 1.130 131 A HN 0.709 nan 8.150 nan 0.000 0.557 132 K N 1.490 121.888 120.400 -0.004 0.000 2.811 132 K HA 0.051 4.371 4.320 0.000 0.000 0.217 132 K C 0.461 177.059 176.600 -0.003 0.000 1.115 132 K CA 0.068 56.353 56.287 -0.004 0.000 1.179 132 K CB 0.296 32.794 32.500 -0.004 0.000 0.994 132 K HN 0.892 nan 8.250 nan 0.000 0.464 133 E N 0.900 121.098 120.200 -0.003 0.000 2.357 133 E HA -0.093 4.257 4.350 0.000 0.000 0.194 133 E C -0.365 176.233 176.600 -0.003 0.000 1.177 133 E CA 0.382 56.780 56.400 -0.003 0.000 0.998 133 E CB 0.018 29.716 29.700 -0.003 0.000 1.106 133 E HN 0.024 nan 8.360 nan 0.000 0.470 134 E N 0.723 120.921 120.200 -0.003 0.000 3.352 134 E HA 0.438 4.788 4.350 0.000 0.000 0.254 134 E C -1.365 175.233 176.600 -0.003 0.000 1.229 134 E CA -0.257 56.141 56.400 -0.003 0.000 0.949 134 E CB 0.949 30.647 29.700 -0.003 0.000 1.373 134 E HN 0.396 nan 8.360 nan 0.000 0.392 135 A N 0.000 122.818 122.820 -0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 135 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486