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 2i5h_1_A DATA FIRST_RESID 16 DATA SEQUENCE EDYAYVLDFM PYGHPDDKRP IHRREPLAQV VGERNFTLLE VSIRKGKQPL DATA SEQUENCE VMDRVYIGKG ERDVVYKIKR RLRYEDLTPA AKTELPYVIE HIIKQDEKKY DATA SEQUENCE VDFFNXXDSI TTRMHQLELL PGVGKKMMWA IIEERKKRPF ESFEDIAQRV DATA SEQUENCE KGIQRPEKLI VSRIIYEIKN PQTKYKLFTA 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.525 176.600 -0.125 0.000 1.382 16 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 16 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 17 D N 0.031 120.364 120.400 -0.112 0.000 2.422 17 D HA 0.145 4.784 4.640 -0.001 0.000 0.218 17 D C -0.590 175.383 176.300 -0.546 0.000 1.047 17 D CA 0.941 54.759 54.000 -0.302 0.000 0.885 17 D CB 0.575 41.320 40.800 -0.092 0.000 1.035 17 D HN 0.218 nan 8.370 nan 0.000 0.502 18 Y N -0.587 119.675 120.300 -0.062 0.000 2.524 18 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 18 Y C -0.330 175.539 175.900 -0.052 0.000 1.005 18 Y CA -1.252 56.816 58.100 -0.054 0.000 1.025 18 Y CB 2.246 40.700 38.460 -0.010 0.000 1.275 18 Y HN -0.187 nan 8.280 nan 0.000 0.460 19 A N 1.167 124.037 122.820 0.082 0.000 2.566 19 A HA 0.824 5.143 4.320 -0.001 0.000 0.292 19 A C -2.359 175.229 177.584 0.005 0.000 1.112 19 A CA -0.753 51.339 52.037 0.092 0.000 0.707 19 A CB 1.132 20.166 19.000 0.057 0.000 1.302 19 A HN 0.672 nan 8.150 nan 0.000 0.409 20 Y N 0.043 120.397 120.300 0.090 0.000 2.377 20 Y HA 0.461 5.011 4.550 -0.001 0.000 0.339 20 Y C 0.345 176.289 175.900 0.074 0.000 1.011 20 Y CA -0.584 57.571 58.100 0.091 0.000 1.093 20 Y CB 2.057 40.587 38.460 0.117 0.000 1.201 20 Y HN 0.424 nan 8.280 nan 0.000 0.455 21 V N 5.448 125.463 119.914 0.168 0.000 2.521 21 V HA -0.036 4.083 4.120 -0.001 0.000 0.286 21 V C 0.738 176.915 176.094 0.138 0.000 1.034 21 V CA 0.550 62.922 62.300 0.120 0.000 1.045 21 V CB 0.502 32.364 31.823 0.064 0.000 0.974 21 V HN 0.835 nan 8.190 nan 0.000 0.480 22 L N 2.398 123.697 121.223 0.126 0.000 2.425 22 L HA 0.422 4.761 4.340 -0.001 0.000 0.215 22 L C 0.323 177.253 176.870 0.099 0.000 1.065 22 L CA 0.509 55.418 54.840 0.115 0.000 0.842 22 L CB 0.333 42.456 42.059 0.107 0.000 1.033 22 L HN 0.699 nan 8.230 nan 0.000 0.474 23 D N -1.149 119.315 120.400 0.107 0.000 2.836 23 D HA 0.264 4.904 4.640 -0.001 0.000 0.215 23 D C -1.775 174.623 176.300 0.162 0.000 1.255 23 D CA -0.433 53.630 54.000 0.104 0.000 0.822 23 D CB 1.728 42.565 40.800 0.061 0.000 1.656 23 D HN -0.185 nan 8.370 nan 0.000 0.511 24 F N 3.807 123.750 119.950 -0.012 0.000 2.467 24 F HA 0.639 5.165 4.527 -0.001 0.000 0.336 24 F C -1.168 174.607 175.800 -0.041 0.000 1.123 24 F CA -0.770 57.213 58.000 -0.028 0.000 0.964 24 F CB 1.380 40.366 39.000 -0.023 0.000 1.136 24 F HN 0.316 nan 8.300 nan 0.000 0.447 25 M N 9.248 128.432 119.600 -0.694 0.000 2.006 25 M HA 0.286 4.765 4.480 -0.001 0.000 0.314 25 M C -1.986 173.777 176.300 -0.896 0.000 0.926 25 M CA -1.553 53.350 55.300 -0.662 0.000 0.906 25 M CB 1.578 33.958 32.600 -0.367 0.000 1.422 25 M HN 0.338 nan 8.290 nan 0.000 0.397 26 P HA -0.192 nan 4.420 nan 0.000 0.216 26 P C 0.240 177.242 177.300 -0.496 0.000 1.154 26 P CA 1.741 64.390 63.100 -0.752 0.000 0.865 26 P CB 0.069 31.463 31.700 -0.509 0.000 0.789 27 Y N -1.732 118.428 120.300 -0.234 0.000 2.658 27 Y HA 0.368 4.917 4.550 -0.001 0.000 0.276 27 Y C 1.557 177.376 175.900 -0.136 0.000 1.167 27 Y CA -0.161 57.858 58.100 -0.135 0.000 1.230 27 Y CB 0.121 38.526 38.460 -0.092 0.000 1.144 27 Y HN -0.007 nan 8.280 nan 0.000 0.529 28 G N 0.074 108.820 108.800 -0.090 0.000 2.645 28 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.239 28 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.239 28 G C -0.732 174.064 174.900 -0.173 0.000 1.331 28 G CA -0.779 44.229 45.100 -0.153 0.000 0.890 28 G HN 0.380 nan 8.290 nan 0.000 0.572 29 H N 2.307 121.373 119.070 -0.006 0.000 2.886 29 H HA 0.178 4.733 4.556 -0.001 0.000 0.329 29 H C -0.740 174.581 175.328 -0.012 0.000 1.044 29 H CA -0.334 55.707 56.048 -0.013 0.000 1.456 29 H CB 1.129 30.884 29.762 -0.012 0.000 1.464 29 H HN 0.344 nan 8.280 nan 0.000 0.573 30 P HA -0.146 nan 4.420 nan 0.000 0.219 30 P C 0.480 177.801 177.300 0.035 0.000 1.146 30 P CA 1.132 64.259 63.100 0.045 0.000 0.808 30 P CB 0.476 32.195 31.700 0.032 0.000 0.779 31 D N -0.566 119.864 120.400 0.050 0.000 2.339 31 D HA -0.010 4.629 4.640 -0.001 0.000 0.217 31 D C 0.461 176.771 176.300 0.018 0.000 1.050 31 D CA 0.141 54.152 54.000 0.018 0.000 0.856 31 D CB -0.322 40.478 40.800 -0.001 0.000 0.922 31 D HN 0.174 nan 8.370 nan 0.000 0.518 32 D N 1.480 121.906 120.400 0.042 0.000 2.531 32 D HA -0.082 4.557 4.640 -0.001 0.000 0.239 32 D C 0.920 177.221 176.300 0.002 0.000 1.144 32 D CA 0.436 54.455 54.000 0.033 0.000 0.869 32 D CB 0.846 41.673 40.800 0.045 0.000 1.160 32 D HN 0.014 nan 8.370 nan 0.000 0.484 33 K N 2.869 123.267 120.400 -0.004 0.000 2.426 33 K HA 0.066 4.386 4.320 -0.001 0.000 0.193 33 K C 0.659 177.248 176.600 -0.019 0.000 1.028 33 K CA -0.012 56.268 56.287 -0.012 0.000 1.047 33 K CB 0.519 33.013 32.500 -0.011 0.000 0.821 33 K HN 0.259 nan 8.250 nan 0.000 0.513 34 R N 1.511 121.996 120.500 -0.024 0.000 2.531 34 R HA 0.160 4.500 4.340 -0.001 0.000 0.273 34 R C -2.513 173.750 176.300 -0.062 0.000 1.070 34 R CA -1.925 54.149 56.100 -0.044 0.000 1.112 34 R CB -0.125 30.143 30.300 -0.054 0.000 1.049 34 R HN -0.143 nan 8.270 nan 0.000 0.508 35 P HA -0.073 nan 4.420 nan 0.000 0.267 35 P C 0.915 178.151 177.300 -0.107 0.000 1.200 35 P CA 0.164 63.232 63.100 -0.053 0.000 0.772 35 P CB 0.363 32.074 31.700 0.019 0.000 0.855 36 I N 1.465 122.003 120.570 -0.054 0.000 2.236 36 I HA -0.312 3.857 4.170 -0.001 0.000 0.249 36 I C 1.889 178.008 176.117 0.004 0.000 1.102 36 I CA 1.713 62.956 61.300 -0.095 0.000 1.365 36 I CB -1.048 36.835 38.000 -0.196 0.000 1.051 36 I HN 0.470 nan 8.210 nan 0.000 0.420 37 H N 1.769 120.850 119.070 0.018 0.000 2.545 37 H HA 0.020 4.575 4.556 -0.001 0.000 0.282 37 H C 1.481 176.848 175.328 0.065 0.000 1.020 37 H CA 0.880 56.964 56.048 0.058 0.000 1.243 37 H CB -0.414 29.369 29.762 0.036 0.000 1.377 37 H HN 0.515 nan 8.280 nan 0.000 0.581 38 R N 0.689 120.941 120.500 -0.414 0.000 2.334 38 R HA 0.209 4.549 4.340 -0.001 0.000 0.212 38 R C 0.250 176.508 176.300 -0.071 0.000 0.897 38 R CA -0.258 55.683 56.100 -0.264 0.000 1.056 38 R CB 0.723 30.811 30.300 -0.353 0.000 1.046 38 R HN 0.221 nan 8.270 nan 0.000 0.513 39 R N 2.276 122.772 120.500 -0.007 0.000 2.340 39 R HA 0.066 4.405 4.340 -0.001 0.000 0.300 39 R C 0.190 176.547 176.300 0.095 0.000 1.069 39 R CA 0.028 56.165 56.100 0.062 0.000 0.984 39 R CB 0.752 31.116 30.300 0.107 0.000 1.003 39 R HN 0.234 nan 8.270 nan 0.000 0.459 40 E N 4.127 124.366 120.200 0.064 0.000 2.222 40 E HA 0.439 4.788 4.350 -0.001 0.000 0.267 40 E C -2.475 174.138 176.600 0.021 0.000 0.963 40 E CA -2.542 53.889 56.400 0.052 0.000 0.837 40 E CB 1.537 31.285 29.700 0.080 0.000 1.183 40 E HN 0.234 nan 8.360 nan 0.000 0.403 41 P HA 0.131 nan 4.420 nan 0.000 0.271 41 P C -0.716 176.645 177.300 0.101 0.000 1.220 41 P CA 0.090 63.199 63.100 0.016 0.000 0.768 41 P CB 0.658 32.442 31.700 0.141 0.000 0.848 42 L N 2.135 123.372 121.223 0.023 0.000 2.333 42 L HA 0.851 5.191 4.340 -0.001 0.000 0.263 42 L C 0.022 176.981 176.870 0.149 0.000 1.014 42 L CA -1.057 53.816 54.840 0.056 0.000 0.820 42 L CB 2.259 44.268 42.059 -0.084 0.000 1.352 42 L HN 0.350 nan 8.230 nan 0.000 0.421 43 A N 1.364 124.278 122.820 0.156 0.000 2.475 43 A HA 0.688 5.007 4.320 -0.001 0.000 0.301 43 A C -1.355 176.285 177.584 0.094 0.000 1.059 43 A CA -0.572 51.573 52.037 0.179 0.000 0.710 43 A CB 1.858 20.976 19.000 0.198 0.000 1.288 43 A HN 0.687 nan 8.150 nan 0.000 0.408 44 Q N 0.680 120.533 119.800 0.088 0.000 2.307 44 Q HA 0.572 4.912 4.340 -0.001 0.000 0.262 44 Q C -0.428 175.626 176.000 0.089 0.000 0.961 44 Q CA -0.758 55.092 55.803 0.078 0.000 0.882 44 Q CB 2.209 30.989 28.738 0.070 0.000 1.264 44 Q HN 0.852 nan 8.270 nan 0.000 0.446 45 V N -0.621 119.345 119.914 0.086 0.000 3.074 45 V HA 0.787 4.907 4.120 -0.001 0.000 0.314 45 V C -0.995 175.171 176.094 0.120 0.000 1.117 45 V CA -0.898 61.465 62.300 0.105 0.000 1.014 45 V CB 2.035 33.906 31.823 0.080 0.000 1.057 45 V HN 0.484 nan 8.190 nan 0.000 0.438 46 V N 1.900 121.913 119.914 0.165 0.000 2.487 46 V HA 0.842 4.961 4.120 -0.001 0.000 0.298 46 V C 0.710 176.908 176.094 0.173 0.000 1.028 46 V CA 0.450 62.860 62.300 0.183 0.000 0.860 46 V CB 1.111 33.076 31.823 0.237 0.000 0.991 46 V HN 1.568 nan 8.190 nan 0.000 0.427 47 G N 4.265 113.124 108.800 0.099 0.000 2.380 47 G HA2 0.221 4.181 3.960 -0.001 0.000 0.242 47 G HA3 0.221 4.181 3.960 -0.001 0.000 0.242 47 G C 0.605 175.452 174.900 -0.088 0.000 1.298 47 G CA 0.398 45.516 45.100 0.030 0.000 0.878 47 G HN 1.100 nan 8.290 nan 0.000 0.542 48 E N 1.509 121.706 120.200 -0.004 0.000 2.427 48 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 48 E C 1.994 178.399 176.600 -0.325 0.000 1.028 48 E CA 0.311 56.654 56.400 -0.094 0.000 0.864 48 E CB 0.213 30.050 29.700 0.228 0.000 0.813 48 E HN 0.577 nan 8.360 nan 0.000 0.514 49 R N 0.917 121.271 120.500 -0.244 0.000 2.074 49 R HA 0.105 4.445 4.340 -0.001 0.000 0.218 49 R C 0.863 177.022 176.300 -0.235 0.000 1.137 49 R CA 1.345 57.339 56.100 -0.176 0.000 0.998 49 R CB 0.163 30.439 30.300 -0.041 0.000 0.895 49 R HN 0.157 nan 8.270 nan 0.000 0.442 50 N N -0.741 117.848 118.700 -0.184 0.000 2.177 50 N HA 0.150 4.890 4.740 -0.001 0.000 0.218 50 N C -1.002 174.603 175.510 0.158 0.000 1.182 50 N CA -0.127 52.939 53.050 0.028 0.000 0.882 50 N CB 0.783 39.314 38.487 0.073 0.000 1.052 50 N HN 0.027 nan 8.380 nan 0.000 0.519 51 F N 0.197 120.217 119.950 0.117 0.000 3.091 51 F HA -0.241 4.285 4.527 -0.001 0.000 0.288 51 F C -0.098 175.756 175.800 0.090 0.000 0.907 51 F CA 0.175 58.237 58.000 0.104 0.000 1.028 51 F CB -2.809 36.250 39.000 0.098 0.000 1.022 51 F HN -0.085 nan 8.300 nan 0.000 0.665 52 T N 2.417 117.056 114.554 0.141 0.000 2.870 52 T HA 0.473 4.822 4.350 -0.001 0.000 0.300 52 T C 0.630 175.397 174.700 0.111 0.000 0.989 52 T CA -0.380 61.787 62.100 0.111 0.000 1.139 52 T CB 0.877 69.780 68.868 0.057 0.000 0.920 52 T HN 0.173 nan 8.240 nan 0.000 0.537 53 L N 4.549 125.836 121.223 0.107 0.000 2.276 53 L HA 0.547 4.887 4.340 -0.001 0.000 0.286 53 L C -0.237 176.672 176.870 0.065 0.000 1.061 53 L CA -0.519 54.379 54.840 0.097 0.000 0.807 53 L CB 0.442 42.560 42.059 0.098 0.000 1.177 53 L HN 0.396 nan 8.230 nan 0.000 0.429 54 L N 3.040 124.299 121.223 0.059 0.000 2.371 54 L HA 0.529 4.869 4.340 -0.001 0.000 0.262 54 L C -0.602 176.296 176.870 0.047 0.000 1.006 54 L CA -0.604 54.261 54.840 0.041 0.000 0.818 54 L CB 2.768 44.839 42.059 0.021 0.000 1.354 54 L HN 0.523 nan 8.230 nan 0.000 0.415 55 E N 1.668 121.893 120.200 0.043 0.000 2.158 55 E HA 0.626 4.975 4.350 -0.001 0.000 0.271 55 E C -1.396 175.225 176.600 0.036 0.000 0.911 55 E CA -0.686 55.747 56.400 0.055 0.000 0.767 55 E CB 2.040 31.788 29.700 0.080 0.000 1.120 55 E HN 0.419 nan 8.360 nan 0.000 0.405 56 V N 1.216 121.155 119.914 0.041 0.000 2.962 56 V HA 0.709 4.829 4.120 -0.001 0.000 0.313 56 V C -0.296 175.835 176.094 0.062 0.000 1.099 56 V CA -0.806 61.513 62.300 0.031 0.000 0.971 56 V CB 1.599 33.432 31.823 0.017 0.000 1.028 56 V HN 0.714 nan 8.190 nan 0.000 0.430 57 S N 3.631 119.375 115.700 0.073 0.000 2.610 57 S HA 0.777 5.247 4.470 -0.001 0.000 0.273 57 S C -0.359 174.342 174.600 0.169 0.000 1.274 57 S CA -0.713 57.570 58.200 0.137 0.000 1.023 57 S CB 1.222 64.538 63.200 0.194 0.000 0.962 57 S HN 0.749 nan 8.310 nan 0.000 0.523 58 I N 1.409 122.084 120.570 0.175 0.000 2.493 58 I HA 0.400 4.570 4.170 -0.001 0.000 0.298 58 I C 0.746 176.907 176.117 0.074 0.000 0.998 58 I CA -0.766 60.603 61.300 0.115 0.000 1.137 58 I CB 1.692 39.747 38.000 0.092 0.000 1.310 58 I HN 0.739 nan 8.210 nan 0.000 0.445 59 R N 3.332 123.841 120.500 0.016 0.000 2.738 59 R HA 0.166 4.506 4.340 -0.001 0.000 0.268 59 R C 0.089 176.341 176.300 -0.081 0.000 1.062 59 R CA -0.515 55.536 56.100 -0.083 0.000 1.158 59 R CB 0.565 30.823 30.300 -0.070 0.000 1.046 59 R HN 0.429 nan 8.270 nan 0.000 0.493 60 K N 0.553 120.883 120.400 -0.116 0.000 2.469 60 K HA 0.006 4.325 4.320 -0.001 0.000 0.274 60 K C 0.977 177.540 176.600 -0.060 0.000 0.983 60 K CA 0.927 57.166 56.287 -0.079 0.000 0.974 60 K CB 0.347 32.794 32.500 -0.089 0.000 0.913 60 K HN 0.892 nan 8.250 nan 0.000 0.493 61 G N 1.331 110.105 108.800 -0.043 0.000 2.162 61 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.260 61 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.260 61 G C -0.236 174.634 174.900 -0.051 0.000 0.976 61 G CA 0.200 45.277 45.100 -0.039 0.000 0.655 61 G HN 0.409 nan 8.290 nan 0.000 0.533 62 K N 0.080 120.436 120.400 -0.072 0.000 2.156 62 K HA 0.618 4.938 4.320 -0.001 0.000 0.254 62 K C 0.180 176.655 176.600 -0.210 0.000 0.950 62 K CA -0.503 55.703 56.287 -0.136 0.000 0.849 62 K CB 1.563 33.963 32.500 -0.166 0.000 1.100 62 K HN 0.390 nan 8.250 nan 0.000 0.434 63 Q N 1.792 121.441 119.800 -0.253 0.000 3.122 63 Q HA 0.269 4.608 4.340 -0.001 0.000 0.282 63 Q C -2.443 173.326 176.000 -0.385 0.000 0.947 63 Q CA -1.641 53.989 55.803 -0.287 0.000 0.812 63 Q CB 1.169 29.889 28.738 -0.030 0.000 1.333 63 Q HN 0.249 nan 8.270 nan 0.000 0.430 64 P HA -0.019 nan 4.420 nan 0.000 0.266 64 P C -0.827 176.351 177.300 -0.204 0.000 1.195 64 P CA 0.279 63.119 63.100 -0.434 0.000 0.768 64 P CB 0.701 32.078 31.700 -0.538 0.000 0.838 65 L N 1.833 123.002 121.223 -0.090 0.000 2.334 65 L HA 0.397 4.737 4.340 -0.001 0.000 0.272 65 L C 0.061 176.939 176.870 0.013 0.000 1.020 65 L CA -1.460 53.373 54.840 -0.013 0.000 0.812 65 L CB 1.363 43.412 42.059 -0.018 0.000 1.264 65 L HN 0.076 nan 8.230 nan 0.000 0.439 66 V N 4.012 123.948 119.914 0.037 0.000 2.694 66 V HA -0.076 4.044 4.120 -0.001 0.000 0.306 66 V C 1.031 177.142 176.094 0.030 0.000 1.054 66 V CA 0.476 62.804 62.300 0.048 0.000 1.161 66 V CB 0.721 32.568 31.823 0.039 0.000 0.916 66 V HN 0.946 nan 8.190 nan 0.000 0.490 67 M N 0.050 119.692 119.600 0.070 0.000 3.007 67 M HA -0.148 4.332 4.480 -0.001 0.000 0.210 67 M C 0.062 176.454 176.300 0.153 0.000 0.585 67 M CA 0.558 55.906 55.300 0.080 0.000 0.804 67 M CB -1.610 30.928 32.600 -0.105 0.000 2.870 67 M HN 0.764 nan 8.290 nan 0.000 0.297 68 D N 1.800 122.238 120.400 0.063 0.000 2.414 68 D HA 0.262 4.901 4.640 -0.001 0.000 0.242 68 D C 0.606 176.834 176.300 -0.120 0.000 1.129 68 D CA 0.201 54.195 54.000 -0.010 0.000 0.885 68 D CB 0.607 41.380 40.800 -0.044 0.000 1.198 68 D HN 0.183 nan 8.370 nan 0.000 0.437 69 R N 1.763 122.106 120.500 -0.261 0.000 2.255 69 R HA 0.452 4.792 4.340 -0.001 0.000 0.326 69 R C -0.922 175.275 176.300 -0.172 0.000 0.986 69 R CA -0.682 55.091 56.100 -0.545 0.000 0.847 69 R CB 0.560 30.471 30.300 -0.647 0.000 1.111 69 R HN 0.281 nan 8.270 nan 0.000 0.452 70 V N 2.095 121.960 119.914 -0.082 0.000 2.769 70 V HA 0.449 4.568 4.120 -0.001 0.000 0.312 70 V C -1.052 175.127 176.094 0.142 0.000 1.061 70 V CA -1.174 61.155 62.300 0.047 0.000 0.931 70 V CB 1.391 33.208 31.823 -0.010 0.000 1.010 70 V HN 0.727 nan 8.190 nan 0.000 0.433 71 Y N 5.179 125.477 120.300 -0.004 0.000 2.359 71 Y HA 0.605 5.154 4.550 -0.001 0.000 0.334 71 Y C 0.831 176.606 175.900 -0.208 0.000 1.058 71 Y CA -0.686 57.260 58.100 -0.257 0.000 1.244 71 Y CB 1.371 39.694 38.460 -0.229 0.000 1.187 71 Y HN 0.780 nan 8.280 nan 0.000 0.510 72 I N 3.144 123.205 120.570 -0.847 0.000 3.833 72 I HA 0.558 4.727 4.170 -0.001 0.000 0.328 72 I C 0.754 176.400 176.117 -0.785 0.000 1.554 72 I CA -0.419 60.517 61.300 -0.605 0.000 1.116 72 I CB 0.010 37.822 38.000 -0.313 0.000 1.182 72 I HN 0.671 nan 8.210 nan 0.000 0.459 73 G N 1.375 109.224 108.800 -1.586 0.000 2.553 73 G HA2 0.207 4.167 3.960 -0.001 0.000 0.278 73 G HA3 0.207 4.167 3.960 -0.001 0.000 0.278 73 G C 0.653 175.323 174.900 -0.383 0.000 1.349 73 G CA -0.388 44.145 45.100 -0.946 0.000 1.037 73 G HN 0.067 nan 8.290 nan 0.000 0.508 74 K N -0.001 120.346 120.400 -0.089 0.000 2.288 74 K HA 0.025 4.344 4.320 -0.001 0.000 0.201 74 K C 1.667 178.323 176.600 0.094 0.000 1.048 74 K CA 0.597 56.885 56.287 0.001 0.000 0.956 74 K CB -0.506 31.996 32.500 0.003 0.000 0.746 74 K HN 0.406 nan 8.250 nan 0.000 0.461 75 G N 1.105 110.047 108.800 0.236 0.000 2.489 75 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.271 75 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.271 75 G C -0.641 174.370 174.900 0.185 0.000 1.427 75 G CA -0.510 44.691 45.100 0.168 0.000 1.057 75 G HN 0.177 nan 8.290 nan 0.000 0.532 76 E N -0.273 119.974 120.200 0.079 0.000 2.415 76 E HA 0.129 4.478 4.350 -0.001 0.000 0.263 76 E C -0.158 176.514 176.600 0.120 0.000 0.995 76 E CA 0.125 56.566 56.400 0.068 0.000 0.915 76 E CB 0.332 30.038 29.700 0.010 0.000 0.951 76 E HN 0.235 nan 8.360 nan 0.000 0.449 77 R N 3.917 124.507 120.500 0.151 0.000 2.343 77 R HA 0.154 4.494 4.340 -0.001 0.000 0.320 77 R C -0.105 176.256 176.300 0.102 0.000 0.956 77 R CA -0.694 55.523 56.100 0.196 0.000 0.836 77 R CB 1.107 31.499 30.300 0.155 0.000 1.151 77 R HN 0.564 nan 8.270 nan 0.000 0.450 78 D N 1.433 121.880 120.400 0.077 0.000 2.234 78 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 78 D C 1.223 177.533 176.300 0.017 0.000 0.962 78 D CA 1.150 55.169 54.000 0.032 0.000 0.855 78 D CB 0.606 41.414 40.800 0.013 0.000 0.951 78 D HN 0.233 nan 8.370 nan 0.000 0.500 79 V N -0.061 119.869 119.914 0.026 0.000 3.058 79 V HA 0.054 4.174 4.120 -0.001 0.000 0.233 79 V C 0.866 176.964 176.094 0.007 0.000 1.255 79 V CA 0.062 62.355 62.300 -0.013 0.000 1.267 79 V CB 1.007 32.804 31.823 -0.044 0.000 1.049 79 V HN -0.147 nan 8.190 nan 0.000 0.486 80 V N 0.750 120.683 119.914 0.031 0.000 2.715 80 V HA 0.079 4.198 4.120 -0.001 0.000 0.299 80 V C 0.860 177.031 176.094 0.128 0.000 1.054 80 V CA 0.361 62.691 62.300 0.050 0.000 1.077 80 V CB 0.836 32.661 31.823 0.003 0.000 0.972 80 V HN 0.467 nan 8.190 nan 0.000 0.484 81 Y N 4.745 125.038 120.300 -0.013 0.000 2.254 81 Y HA 0.361 4.911 4.550 0.000 0.000 0.274 81 Y C 0.808 176.701 175.900 -0.012 0.000 1.093 81 Y CA 0.757 58.854 58.100 -0.006 0.000 1.105 81 Y CB 0.349 38.810 38.460 0.002 0.000 1.041 81 Y HN 0.376 nan 8.280 nan 0.000 0.489 82 K N 0.792 121.075 120.400 -0.196 0.000 2.385 82 K HA 0.386 4.706 4.320 -0.001 0.000 0.248 82 K C -1.188 175.336 176.600 -0.126 0.000 0.955 82 K CA -0.649 55.467 56.287 -0.286 0.000 0.816 82 K CB 2.151 34.367 32.500 -0.473 0.000 1.250 82 K HN 0.215 nan 8.250 nan 0.000 0.434 83 I N 3.558 124.058 120.570 -0.116 0.000 2.337 83 I HA 0.068 4.237 4.170 -0.001 0.000 0.291 83 I C 1.407 177.488 176.117 -0.060 0.000 1.046 83 I CA -0.230 61.026 61.300 -0.073 0.000 1.324 83 I CB 0.691 38.644 38.000 -0.078 0.000 1.409 83 I HN 0.300 nan 8.210 nan 0.000 0.494 84 K N 6.492 126.874 120.400 -0.030 0.000 2.044 84 K HA 0.128 4.447 4.320 -0.001 0.000 0.204 84 K C 0.485 177.080 176.600 -0.009 0.000 1.045 84 K CA 1.024 57.302 56.287 -0.016 0.000 0.951 84 K CB 0.118 32.625 32.500 0.012 0.000 0.738 84 K HN 0.689 nan 8.250 nan 0.000 0.443 85 R N -0.271 120.229 120.500 0.001 0.000 2.739 85 R HA 0.324 4.664 4.340 -0.001 0.000 0.266 85 R C -1.158 175.149 176.300 0.011 0.000 1.044 85 R CA -0.854 55.248 56.100 0.003 0.000 0.885 85 R CB 1.333 31.638 30.300 0.009 0.000 1.260 85 R HN -0.105 nan 8.270 nan 0.000 0.477 86 R N 1.767 122.273 120.500 0.009 0.000 2.539 86 R HA 0.447 4.786 4.340 -0.001 0.000 0.275 86 R C -0.735 175.579 176.300 0.023 0.000 1.077 86 R CA -0.297 55.814 56.100 0.018 0.000 1.097 86 R CB 0.702 31.012 30.300 0.015 0.000 1.018 86 R HN 0.585 nan 8.270 nan 0.000 0.483 87 L N 3.349 124.592 121.223 0.033 0.000 2.333 87 L HA 0.591 4.931 4.340 -0.001 0.000 0.269 87 L C 0.208 177.103 176.870 0.041 0.000 1.010 87 L CA -1.144 53.715 54.840 0.031 0.000 0.818 87 L CB 2.009 44.088 42.059 0.033 0.000 1.306 87 L HN 0.643 nan 8.230 nan 0.000 0.430 88 R N -0.485 120.035 120.500 0.034 0.000 2.607 88 R HA 0.174 4.513 4.340 -0.001 0.000 0.261 88 R C 0.414 176.761 176.300 0.078 0.000 1.051 88 R CA -0.587 55.548 56.100 0.058 0.000 1.110 88 R CB 0.777 31.103 30.300 0.044 0.000 1.158 88 R HN 0.488 nan 8.270 nan 0.000 0.543 89 Y N 1.920 122.221 120.300 0.000 0.000 2.207 89 Y HA -0.267 4.283 4.550 -0.001 0.000 0.287 89 Y C 1.961 177.864 175.900 0.006 0.000 1.156 89 Y CA 2.299 60.402 58.100 0.004 0.000 1.182 89 Y CB 0.058 38.512 38.460 -0.011 0.000 0.979 89 Y HN 0.712 nan 8.280 nan 0.000 0.521 90 E N -1.174 119.051 120.200 0.042 0.000 2.268 90 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 90 E C 1.064 177.608 176.600 -0.093 0.000 0.995 90 E CA 1.360 57.742 56.400 -0.031 0.000 0.836 90 E CB -0.367 29.354 29.700 0.034 0.000 0.763 90 E HN 0.515 nan 8.360 nan 0.000 0.491 91 D N 0.991 121.343 120.400 -0.079 0.000 2.355 91 D HA 0.061 4.700 4.640 -0.001 0.000 0.218 91 D C 0.653 176.907 176.300 -0.077 0.000 1.004 91 D CA 0.282 54.239 54.000 -0.072 0.000 0.880 91 D CB 0.194 40.971 40.800 -0.038 0.000 0.911 91 D HN 0.241 nan 8.370 nan 0.000 0.528 92 L N 1.673 122.809 121.223 -0.145 0.000 2.439 92 L HA 0.066 4.405 4.340 -0.001 0.000 0.269 92 L C 1.398 178.210 176.870 -0.097 0.000 1.179 92 L CA -0.260 54.502 54.840 -0.130 0.000 0.828 92 L CB 0.687 42.590 42.059 -0.260 0.000 1.106 92 L HN -0.017 nan 8.230 nan 0.000 0.467 93 T N -0.495 114.050 114.554 -0.014 0.000 2.766 93 T HA 0.133 4.482 4.350 -0.001 0.000 0.295 93 T C -1.868 172.816 174.700 -0.026 0.000 1.024 93 T CA -1.390 60.716 62.100 0.010 0.000 1.018 93 T CB 0.819 69.718 68.868 0.052 0.000 1.002 93 T HN 0.370 nan 8.240 nan 0.000 0.532 94 P HA -0.011 nan 4.420 nan 0.000 0.215 94 P C 1.695 179.003 177.300 0.013 0.000 1.153 94 P CA 1.495 64.593 63.100 -0.004 0.000 0.853 94 P CB -0.319 31.386 31.700 0.009 0.000 0.788 95 A N -0.009 122.824 122.820 0.021 0.000 1.902 95 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 95 A C 2.313 179.923 177.584 0.044 0.000 1.181 95 A CA 2.073 54.130 52.037 0.034 0.000 0.623 95 A CB -1.616 17.402 19.000 0.030 0.000 0.818 95 A HN 0.185 nan 8.150 nan 0.000 0.443 96 A N -0.173 122.664 122.820 0.029 0.000 1.902 96 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 96 A C 2.110 179.710 177.584 0.026 0.000 1.181 96 A CA 1.787 53.844 52.037 0.034 0.000 0.623 96 A CB -0.417 18.593 19.000 0.016 0.000 0.818 96 A HN 0.546 nan 8.150 nan 0.000 0.443 97 K N -0.870 119.516 120.400 -0.024 0.000 2.057 97 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 97 K C 2.071 178.726 176.600 0.093 0.000 1.049 97 K CA 1.730 58.010 56.287 -0.013 0.000 0.931 97 K CB -0.412 32.040 32.500 -0.080 0.000 0.714 97 K HN 0.477 nan 8.250 nan 0.000 0.440 98 T N 1.484 116.094 114.554 0.093 0.000 2.746 98 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 98 T C 1.540 176.372 174.700 0.220 0.000 1.039 98 T CA 1.155 63.340 62.100 0.143 0.000 1.142 98 T CB -0.047 68.897 68.868 0.127 0.000 0.866 98 T HN 0.193 nan 8.240 nan 0.000 0.444 99 E N 0.803 121.115 120.200 0.187 0.000 2.216 99 E HA 0.053 4.403 4.350 -0.001 0.000 0.192 99 E C 2.148 178.870 176.600 0.204 0.000 0.988 99 E CA 0.149 56.693 56.400 0.240 0.000 0.834 99 E CB -0.468 29.322 29.700 0.148 0.000 0.772 99 E HN 0.289 nan 8.360 nan 0.000 0.479 100 L N 2.333 123.639 121.223 0.138 0.000 1.991 100 L HA -0.180 4.160 4.340 -0.001 0.000 0.221 100 L C -0.765 176.131 176.870 0.043 0.000 1.079 100 L CA 2.453 57.360 54.840 0.112 0.000 0.778 100 L CB -1.428 40.718 42.059 0.146 0.000 0.893 100 L HN 0.082 nan 8.230 nan 0.000 0.437 101 P HA -0.218 nan 4.420 nan 0.000 0.216 101 P C 1.306 178.471 177.300 -0.225 0.000 1.150 101 P CA 1.790 64.770 63.100 -0.199 0.000 0.837 101 P CB -0.265 31.237 31.700 -0.330 0.000 0.786 102 Y N -0.090 120.213 120.300 0.005 0.000 2.242 102 Y HA -0.107 4.442 4.550 -0.001 0.000 0.291 102 Y C 2.688 178.589 175.900 0.002 0.000 1.137 102 Y CA 0.799 58.898 58.100 -0.001 0.000 1.181 102 Y CB -1.527 36.934 38.460 0.001 0.000 0.989 102 Y HN -0.252 nan 8.280 nan 0.000 0.527 103 V N -0.050 119.955 119.914 0.152 0.000 2.379 103 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 103 V C 2.197 178.314 176.094 0.037 0.000 1.044 103 V CA 1.561 63.912 62.300 0.085 0.000 1.036 103 V CB -0.611 31.279 31.823 0.112 0.000 0.664 103 V HN 0.362 nan 8.190 nan 0.000 0.453 104 I N 0.113 120.704 120.570 0.035 0.000 2.226 104 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 104 I C 2.612 178.681 176.117 -0.079 0.000 1.100 104 I CA 1.921 63.226 61.300 0.008 0.000 1.374 104 I CB -0.327 37.592 38.000 -0.136 0.000 1.057 104 I HN 0.429 nan 8.210 nan 0.000 0.413 105 E N 0.391 120.540 120.200 -0.085 0.000 2.077 105 E HA -0.330 4.020 4.350 -0.001 0.000 0.193 105 E C 2.153 178.715 176.600 -0.064 0.000 0.989 105 E CA 1.564 57.904 56.400 -0.100 0.000 0.800 105 E CB -0.070 29.598 29.700 -0.054 0.000 0.746 105 E HN 0.519 nan 8.360 nan 0.000 0.452 106 H N 0.385 119.387 119.070 -0.113 0.000 2.321 106 H HA -0.091 4.464 4.556 -0.001 0.000 0.300 106 H C 1.984 177.187 175.328 -0.209 0.000 1.087 106 H CA 2.195 58.160 56.048 -0.139 0.000 1.319 106 H CB -0.171 29.498 29.762 -0.155 0.000 1.379 106 H HN 0.173 nan 8.280 nan 0.000 0.501 107 I N 0.635 121.049 120.570 -0.259 0.000 2.163 107 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 107 I C 2.482 178.510 176.117 -0.147 0.000 1.085 107 I CA 1.778 62.910 61.300 -0.279 0.000 1.347 107 I CB -0.411 37.521 38.000 -0.114 0.000 1.044 107 I HN 0.432 nan 8.210 nan 0.000 0.408 108 I N -0.937 119.523 120.570 -0.183 0.000 2.394 108 I HA -0.223 3.947 4.170 -0.001 0.000 0.251 108 I C 2.174 178.195 176.117 -0.160 0.000 1.136 108 I CA 1.538 62.645 61.300 -0.322 0.000 1.425 108 I CB -0.572 36.991 38.000 -0.728 0.000 1.079 108 I HN 0.110 nan 8.210 nan 0.000 0.425 109 K N 0.643 120.939 120.400 -0.173 0.000 2.288 109 K HA -0.045 4.274 4.320 -0.001 0.000 0.201 109 K C 1.784 178.315 176.600 -0.116 0.000 1.048 109 K CA 0.754 56.963 56.287 -0.130 0.000 0.956 109 K CB -0.022 32.394 32.500 -0.140 0.000 0.746 109 K HN 0.442 nan 8.250 nan 0.000 0.461 110 Q N 0.303 120.013 119.800 -0.151 0.000 2.403 110 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 110 Q C -0.061 175.935 176.000 -0.006 0.000 0.932 110 Q CA 0.822 56.562 55.803 -0.105 0.000 0.945 110 Q CB 0.438 29.089 28.738 -0.145 0.000 1.045 110 Q HN 0.180 nan 8.270 nan 0.000 0.511 111 D N -0.109 120.323 120.400 0.053 0.000 3.078 111 D HA 0.031 4.670 4.640 -0.001 0.000 0.363 111 D C 0.753 177.178 176.300 0.208 0.000 1.391 111 D CA -0.037 54.039 54.000 0.127 0.000 0.754 111 D CB 0.252 41.161 40.800 0.181 0.000 1.238 111 D HN 0.043 nan 8.370 nan 0.000 0.500 112 E N 0.443 120.719 120.200 0.127 0.000 2.097 112 E HA -0.330 4.020 4.350 -0.001 0.000 0.196 112 E C 1.604 178.295 176.600 0.151 0.000 1.000 112 E CA 1.170 57.650 56.400 0.133 0.000 0.804 112 E CB 0.292 30.021 29.700 0.048 0.000 0.740 112 E HN 0.063 nan 8.360 nan 0.000 0.454 113 K N 1.100 121.560 120.400 0.100 0.000 2.034 113 K HA -0.215 4.104 4.320 -0.001 0.000 0.214 113 K C 1.939 178.586 176.600 0.078 0.000 1.051 113 K CA 1.919 58.255 56.287 0.080 0.000 0.931 113 K CB -0.085 32.448 32.500 0.055 0.000 0.715 113 K HN -0.030 nan 8.250 nan 0.000 0.446 114 K N -0.578 119.841 120.400 0.033 0.000 2.097 114 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 114 K C 2.333 178.832 176.600 -0.169 0.000 1.049 114 K CA 1.644 57.868 56.287 -0.104 0.000 0.933 114 K CB -0.353 31.997 32.500 -0.251 0.000 0.717 114 K HN 0.364 nan 8.250 nan 0.000 0.442 115 Y N 0.384 120.769 120.300 0.142 0.000 2.347 115 Y HA -0.106 4.444 4.550 -0.001 0.000 0.294 115 Y C 2.234 178.346 175.900 0.353 0.000 1.117 115 Y CA 0.471 58.693 58.100 0.203 0.000 1.184 115 Y CB -0.518 37.968 38.460 0.043 0.000 1.047 115 Y HN -0.162 nan 8.280 nan 0.000 0.546 116 V N -2.229 117.878 119.914 0.321 0.000 2.867 116 V HA -0.195 3.924 4.120 -0.001 0.000 0.260 116 V C 1.751 178.024 176.094 0.298 0.000 1.099 116 V CA 2.073 64.503 62.300 0.216 0.000 1.122 116 V CB -0.358 31.515 31.823 0.083 0.000 0.708 116 V HN 0.332 nan 8.190 nan 0.000 0.490 117 D N -0.013 120.547 120.400 0.267 0.000 2.183 117 D HA -0.149 4.491 4.640 -0.001 0.000 0.203 117 D C 1.826 178.286 176.300 0.267 0.000 0.969 117 D CA 1.109 55.240 54.000 0.219 0.000 0.842 117 D CB -0.029 40.856 40.800 0.141 0.000 0.957 117 D HN 0.525 nan 8.370 nan 0.000 0.484 118 F N 0.650 120.732 119.950 0.221 0.000 2.134 118 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 118 F C 1.783 177.659 175.800 0.128 0.000 1.097 118 F CA 1.257 59.363 58.000 0.177 0.000 1.264 118 F CB -0.642 38.514 39.000 0.259 0.000 1.001 118 F HN -0.157 nan 8.300 nan 0.000 0.479 119 F N 1.136 121.029 119.950 -0.096 0.000 2.051 119 F HA -0.153 4.373 4.527 -0.001 0.000 0.296 119 F C 1.636 177.392 175.800 -0.072 0.000 1.122 119 F CA 1.385 59.246 58.000 -0.231 0.000 1.201 119 F CB -1.308 37.543 39.000 -0.248 0.000 0.978 119 F HN 0.099 nan 8.300 nan 0.000 0.472 124 S N 1.496 117.106 115.700 -0.150 0.000 2.680 124 S HA 0.282 4.751 4.470 -0.001 0.000 0.249 124 S C 0.742 175.067 174.600 -0.459 0.000 1.358 124 S CA -0.579 57.502 58.200 -0.198 0.000 0.963 124 S CB 0.700 63.812 63.200 -0.147 0.000 0.984 124 S HN 0.596 nan 8.310 nan 0.000 0.584 125 I N -1.367 118.937 120.570 -0.445 0.000 2.957 125 I HA 0.408 4.577 4.170 -0.001 0.000 0.310 125 I C 0.380 176.279 176.117 -0.363 0.000 1.063 125 I CA -0.589 60.332 61.300 -0.632 0.000 1.033 125 I CB 1.975 39.719 38.000 -0.427 0.000 1.230 125 I HN 0.791 nan 8.210 nan 0.000 0.447 126 T N 1.564 115.921 114.554 -0.330 0.000 3.395 126 T HA 0.185 4.534 4.350 -0.001 0.000 0.230 126 T C -0.206 174.431 174.700 -0.105 0.000 0.958 126 T CA 0.379 62.357 62.100 -0.203 0.000 1.377 126 T CB 0.127 68.858 68.868 -0.229 0.000 1.124 126 T HN 0.675 nan 8.240 nan 0.000 0.425 127 T N -0.191 114.317 114.554 -0.078 0.000 4.232 127 T HA 0.405 4.755 4.350 -0.001 0.000 0.407 127 T C -0.013 174.685 174.700 -0.005 0.000 0.981 127 T CA 1.228 63.312 62.100 -0.026 0.000 1.020 127 T CB -0.164 68.701 68.868 -0.004 0.000 1.238 127 T HN 0.838 nan 8.240 nan 0.000 0.443 128 R N 1.245 121.752 120.500 0.011 0.000 4.010 128 R HA -0.168 4.171 4.340 -0.001 0.000 0.409 128 R C 0.206 176.518 176.300 0.020 0.000 1.120 128 R CA 2.651 58.769 56.100 0.030 0.000 1.244 128 R CB -2.709 27.609 30.300 0.031 0.000 1.799 128 R HN 1.662 nan 8.270 nan 0.000 0.559 129 M N -0.292 119.302 119.600 -0.010 0.000 2.322 129 M HA 0.626 5.106 4.480 -0.001 0.000 0.286 129 M C -1.296 174.958 176.300 -0.078 0.000 1.111 129 M CA -1.095 54.188 55.300 -0.028 0.000 0.941 129 M CB 2.061 34.646 32.600 -0.024 0.000 1.671 129 M HN 0.390 nan 8.290 nan 0.000 0.470 130 H N 3.173 122.143 119.070 -0.167 0.000 2.499 130 H HA 0.432 4.988 4.556 -0.001 0.000 0.340 130 H C -0.042 175.156 175.328 -0.217 0.000 1.148 130 H CA 0.094 56.010 56.048 -0.220 0.000 1.215 130 H CB 1.679 31.260 29.762 -0.302 0.000 1.529 130 H HN 0.894 nan 8.280 nan 0.000 0.510 131 Q N 2.910 122.612 119.800 -0.163 0.000 2.152 131 Q HA -0.138 4.202 4.340 -0.001 0.000 0.206 131 Q C 2.173 178.214 176.000 0.068 0.000 0.985 131 Q CA 1.370 57.125 55.803 -0.080 0.000 0.863 131 Q CB 0.208 28.880 28.738 -0.111 0.000 0.904 131 Q HN 0.660 nan 8.270 nan 0.000 0.422 132 L N 0.641 121.927 121.223 0.104 0.000 2.187 132 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 132 L C 1.891 178.730 176.870 -0.052 0.000 1.100 132 L CA 1.123 55.922 54.840 -0.070 0.000 0.765 132 L CB -0.384 41.514 42.059 -0.269 0.000 0.904 132 L HN 0.275 nan 8.230 nan 0.000 0.437 133 E N -0.018 120.152 120.200 -0.051 0.000 2.418 133 E HA -0.124 4.225 4.350 -0.001 0.000 0.197 133 E C 2.211 178.773 176.600 -0.063 0.000 1.026 133 E CA 0.459 56.822 56.400 -0.062 0.000 0.862 133 E CB 0.023 29.689 29.700 -0.057 0.000 0.799 133 E HN 0.532 nan 8.360 nan 0.000 0.518 134 L N 0.735 121.925 121.223 -0.054 0.000 2.291 134 L HA -0.042 4.297 4.340 -0.001 0.000 0.214 134 L C 0.859 177.676 176.870 -0.089 0.000 1.120 134 L CA 0.295 55.088 54.840 -0.079 0.000 0.799 134 L CB -0.163 41.846 42.059 -0.084 0.000 0.925 134 L HN 0.109 nan 8.230 nan 0.000 0.446 135 L N 1.642 122.842 121.223 -0.037 0.000 2.433 135 L HA 0.164 4.503 4.340 -0.001 0.000 0.275 135 L C -2.066 174.767 176.870 -0.062 0.000 1.128 135 L CA -1.905 52.921 54.840 -0.023 0.000 0.875 135 L CB -0.074 42.003 42.059 0.029 0.000 1.171 135 L HN -0.234 nan 8.230 nan 0.000 0.463 136 P HA 0.031 nan 4.420 nan 0.000 0.262 136 P C 0.758 178.025 177.300 -0.056 0.000 1.199 136 P CA 0.622 63.658 63.100 -0.107 0.000 0.763 136 P CB 0.716 32.345 31.700 -0.118 0.000 0.790 137 G N 1.657 110.428 108.800 -0.049 0.000 2.144 137 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 137 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 137 G C -0.214 174.677 174.900 -0.014 0.000 0.988 137 G CA -0.383 44.701 45.100 -0.026 0.000 0.659 137 G HN 0.506 nan 8.290 nan 0.000 0.522 138 V N 0.834 120.734 119.914 -0.025 0.000 2.398 138 V HA 0.754 4.873 4.120 -0.001 0.000 0.282 138 V C 0.842 176.914 176.094 -0.037 0.000 1.014 138 V CA 0.007 62.293 62.300 -0.023 0.000 0.838 138 V CB 1.055 32.862 31.823 -0.026 0.000 1.018 138 V HN 0.747 nan 8.190 nan 0.000 0.432 139 G N 2.768 111.555 108.800 -0.022 0.000 2.671 139 G HA2 0.432 4.391 3.960 -0.001 0.000 0.275 139 G HA3 0.432 4.391 3.960 -0.001 0.000 0.275 139 G C 0.661 175.553 174.900 -0.014 0.000 1.368 139 G CA -0.413 44.676 45.100 -0.017 0.000 1.044 139 G HN 0.416 nan 8.290 nan 0.000 0.543 140 K N -0.138 120.274 120.400 0.020 0.000 2.034 140 K HA -0.158 4.161 4.320 -0.001 0.000 0.214 140 K C 2.273 178.968 176.600 0.160 0.000 1.051 140 K CA 1.598 57.932 56.287 0.077 0.000 0.931 140 K CB -0.416 32.169 32.500 0.141 0.000 0.715 140 K HN 0.545 nan 8.250 nan 0.000 0.446 141 K N 0.260 120.740 120.400 0.135 0.000 2.032 141 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 141 K C 2.247 178.920 176.600 0.122 0.000 1.048 141 K CA 1.625 57.999 56.287 0.145 0.000 0.927 141 K CB -0.125 32.425 32.500 0.085 0.000 0.712 141 K HN -0.058 nan 8.250 nan 0.000 0.441 142 M N 1.527 121.162 119.600 0.058 0.000 2.117 142 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 142 M C 2.022 178.320 176.300 -0.004 0.000 1.065 142 M CA 1.681 57.001 55.300 0.034 0.000 1.114 142 M CB -0.335 32.274 32.600 0.015 0.000 1.361 142 M HN 0.376 nan 8.290 nan 0.000 0.408 143 M N -2.345 117.200 119.600 -0.092 0.000 2.080 143 M HA -0.180 4.300 4.480 -0.001 0.000 0.260 143 M C 1.969 178.108 176.300 -0.269 0.000 1.068 143 M CA 1.997 57.135 55.300 -0.271 0.000 1.109 143 M CB -1.464 30.858 32.600 -0.463 0.000 1.342 143 M HN 0.296 nan 8.290 nan 0.000 0.405 144 W N 1.085 122.336 121.300 -0.082 0.000 2.374 144 W HA 0.034 4.693 4.660 -0.001 0.000 0.288 144 W C 2.829 179.334 176.519 -0.023 0.000 1.218 144 W CA 1.052 58.362 57.345 -0.058 0.000 1.245 144 W CB -0.265 29.173 29.460 -0.037 0.000 1.126 144 W HN 0.413 nan 8.180 nan 0.000 0.545 145 A N 0.229 123.171 122.820 0.204 0.000 1.930 145 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 145 A C 1.806 179.477 177.584 0.144 0.000 1.175 145 A CA 1.504 53.630 52.037 0.148 0.000 0.627 145 A CB -0.818 18.248 19.000 0.109 0.000 0.815 145 A HN 0.306 nan 8.150 nan 0.000 0.443 146 I N -0.449 120.187 120.570 0.111 0.000 2.286 146 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 146 I C 2.183 178.418 176.117 0.196 0.000 1.104 146 I CA 1.070 62.469 61.300 0.166 0.000 1.397 146 I CB -0.289 37.751 38.000 0.067 0.000 1.072 146 I HN 0.279 nan 8.210 nan 0.000 0.417 147 I N 1.194 121.804 120.570 0.066 0.000 2.315 147 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 147 I C 3.126 179.317 176.117 0.124 0.000 1.117 147 I CA 1.541 62.874 61.300 0.055 0.000 1.404 147 I CB -0.815 37.157 38.000 -0.046 0.000 1.071 147 I HN 0.283 nan 8.210 nan 0.000 0.419 148 E N 1.288 121.585 120.200 0.161 0.000 2.110 148 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 148 E C 2.147 178.787 176.600 0.067 0.000 0.988 148 E CA 1.760 58.233 56.400 0.123 0.000 0.804 148 E CB -1.104 28.671 29.700 0.124 0.000 0.745 148 E HN 0.702 nan 8.360 nan 0.000 0.458 149 E N 0.532 120.783 120.200 0.085 0.000 2.158 149 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 149 E C 2.055 178.550 176.600 -0.176 0.000 0.982 149 E CA 0.972 57.377 56.400 0.008 0.000 0.823 149 E CB -0.513 29.264 29.700 0.128 0.000 0.766 149 E HN 0.539 nan 8.360 nan 0.000 0.468 150 R N 0.156 120.586 120.500 -0.116 0.000 2.105 150 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 150 R C 2.122 178.323 176.300 -0.165 0.000 1.135 150 R CA 1.686 57.641 56.100 -0.242 0.000 0.967 150 R CB -0.106 30.224 30.300 0.050 0.000 0.861 150 R HN 0.213 nan 8.270 nan 0.000 0.442 151 K N 1.259 121.618 120.400 -0.069 0.000 2.001 151 K HA -0.184 4.135 4.320 -0.001 0.000 0.214 151 K C 1.934 178.491 176.600 -0.072 0.000 1.050 151 K CA 1.735 57.996 56.287 -0.043 0.000 0.934 151 K CB -0.514 31.984 32.500 -0.004 0.000 0.718 151 K HN 0.295 nan 8.250 nan 0.000 0.443 152 K N 0.457 120.807 120.400 -0.084 0.000 1.981 152 K HA -0.191 4.129 4.320 -0.001 0.000 0.228 152 K C 1.485 178.022 176.600 -0.106 0.000 1.050 152 K CA 2.233 58.469 56.287 -0.085 0.000 1.001 152 K CB -0.269 32.177 32.500 -0.091 0.000 0.738 152 K HN 0.294 nan 8.250 nan 0.000 0.447 153 R N 1.493 121.891 120.500 -0.170 0.000 2.604 153 R HA 0.279 4.619 4.340 -0.001 0.000 0.281 153 R C -2.931 173.198 176.300 -0.285 0.000 1.020 153 R CA -1.923 54.076 56.100 -0.169 0.000 0.899 153 R CB 0.209 30.434 30.300 -0.125 0.000 1.205 153 R HN 0.128 nan 8.270 nan 0.000 0.450 154 P HA 0.165 nan 4.420 nan 0.000 0.266 154 P C -0.690 176.490 177.300 -0.201 0.000 1.195 154 P CA -0.075 62.902 63.100 -0.205 0.000 0.768 154 P CB 0.209 31.882 31.700 -0.044 0.000 0.838 155 F N 0.131 120.088 119.950 0.012 0.000 2.563 155 F HA 0.239 4.766 4.527 -0.001 0.000 0.363 155 F C 1.938 177.736 175.800 -0.004 0.000 1.123 155 F CA 0.719 58.715 58.000 -0.007 0.000 1.307 155 F CB -0.355 38.626 39.000 -0.030 0.000 1.115 155 F HN 0.438 nan 8.300 nan 0.000 0.592 156 E N 0.684 120.979 120.200 0.158 0.000 2.498 156 E HA 0.427 4.777 4.350 -0.001 0.000 0.203 156 E C 0.230 176.872 176.600 0.071 0.000 1.013 156 E CA 0.570 57.023 56.400 0.089 0.000 0.927 156 E CB 0.065 29.795 29.700 0.049 0.000 1.012 156 E HN 0.683 nan 8.360 nan 0.000 0.482 157 S N -4.966 110.777 115.700 0.071 0.000 2.636 157 S HA 0.489 4.958 4.470 -0.001 0.000 0.266 157 S C 1.154 175.714 174.600 -0.067 0.000 1.116 157 S CA -0.072 58.133 58.200 0.009 0.000 0.893 157 S CB -0.296 62.909 63.200 0.007 0.000 1.171 157 S HN 0.950 nan 8.310 nan 0.000 0.482 158 F N 0.579 120.470 119.950 -0.100 0.000 2.149 158 F HA 0.304 4.830 4.527 -0.001 0.000 0.294 158 F C 2.453 178.172 175.800 -0.135 0.000 1.095 158 F CA 1.934 59.826 58.000 -0.179 0.000 1.276 158 F CB -1.610 37.304 39.000 -0.144 0.000 1.023 158 F HN 0.932 nan 8.300 nan 0.000 0.480 159 E N 0.510 120.668 120.200 -0.070 0.000 2.110 159 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 159 E C 1.606 178.193 176.600 -0.021 0.000 0.988 159 E CA 1.638 58.013 56.400 -0.042 0.000 0.804 159 E CB -0.862 28.826 29.700 -0.021 0.000 0.745 159 E HN 0.614 nan 8.360 nan 0.000 0.458 160 D N -0.715 119.685 120.400 0.000 0.000 2.178 160 D HA -0.103 4.536 4.640 -0.001 0.000 0.201 160 D C 1.801 178.168 176.300 0.111 0.000 0.980 160 D CA 1.218 55.257 54.000 0.065 0.000 0.842 160 D CB -0.046 40.818 40.800 0.107 0.000 0.948 160 D HN 0.329 nan 8.370 nan 0.000 0.472 161 I N 0.118 120.674 120.570 -0.023 0.000 2.333 161 I HA -0.111 4.059 4.170 -0.001 0.000 0.246 161 I C 2.378 178.437 176.117 -0.097 0.000 1.106 161 I CA 0.880 62.074 61.300 -0.177 0.000 1.411 161 I CB -0.280 37.336 38.000 -0.640 0.000 1.082 161 I HN 0.033 nan 8.210 nan 0.000 0.420 162 A N 0.346 123.108 122.820 -0.097 0.000 2.067 162 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 162 A C 2.355 179.933 177.584 -0.009 0.000 1.158 162 A CA 1.918 53.922 52.037 -0.055 0.000 0.661 162 A CB -0.812 18.154 19.000 -0.058 0.000 0.801 162 A HN 0.493 nan 8.150 nan 0.000 0.452 163 Q N -0.175 119.631 119.800 0.010 0.000 2.165 163 Q HA 0.023 4.362 4.340 -0.001 0.000 0.197 163 Q C 2.210 178.238 176.000 0.046 0.000 0.952 163 Q CA 1.234 57.052 55.803 0.025 0.000 0.848 163 Q CB -0.449 28.303 28.738 0.024 0.000 0.931 163 Q HN 0.790 nan 8.270 nan 0.000 0.470 164 R N -0.392 120.158 120.500 0.084 0.000 2.055 164 R HA 0.270 4.609 4.340 -0.001 0.000 0.226 164 R C 1.549 177.919 176.300 0.117 0.000 1.135 164 R CA 0.843 57.008 56.100 0.108 0.000 0.959 164 R CB -0.487 29.913 30.300 0.166 0.000 0.854 164 R HN 0.470 nan 8.270 nan 0.000 0.431 165 V N 2.777 122.777 119.914 0.142 0.000 2.364 165 V HA 0.281 4.401 4.120 -0.001 0.000 0.252 165 V C 0.374 176.505 176.094 0.061 0.000 1.075 165 V CA 0.054 62.422 62.300 0.113 0.000 1.033 165 V CB -0.752 31.129 31.823 0.096 0.000 1.116 165 V HN 0.297 nan 8.190 nan 0.000 0.488 166 K N 3.873 124.307 120.400 0.056 0.000 2.448 166 K HA 0.525 4.844 4.320 -0.001 0.000 0.278 166 K C 1.554 178.174 176.600 0.033 0.000 1.009 166 K CA 0.386 56.696 56.287 0.038 0.000 0.995 166 K CB 0.179 32.700 32.500 0.035 0.000 0.917 166 K HN 2.635 nan 8.250 nan 0.000 0.481 167 G N 1.040 109.854 108.800 0.023 0.000 2.189 167 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.267 167 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.267 167 G C 0.396 175.307 174.900 0.019 0.000 0.975 167 G CA 0.401 45.512 45.100 0.019 0.000 0.644 167 G HN 1.150 nan 8.290 nan 0.000 0.537 168 I N 1.194 121.775 120.570 0.019 0.000 2.496 168 I HA 0.308 4.478 4.170 -0.001 0.000 0.285 168 I C 0.993 177.113 176.117 0.006 0.000 1.080 168 I CA -0.489 60.821 61.300 0.018 0.000 1.404 168 I CB 0.723 38.733 38.000 0.018 0.000 1.403 168 I HN 0.383 nan 8.210 nan 0.000 0.539 169 Q N 6.109 125.915 119.800 0.010 0.000 2.474 169 Q HA 0.082 4.422 4.340 -0.001 0.000 0.256 169 Q C -0.247 175.747 176.000 -0.009 0.000 1.048 169 Q CA -0.517 55.287 55.803 0.001 0.000 0.922 169 Q CB 0.651 29.391 28.738 0.004 0.000 1.288 169 Q HN 0.496 nan 8.270 nan 0.000 0.484 170 R N 3.249 123.736 120.500 -0.022 0.000 2.494 170 R HA -0.061 4.278 4.340 -0.001 0.000 0.291 170 R C -1.704 174.572 176.300 -0.041 0.000 0.953 170 R CA -0.806 55.268 56.100 -0.044 0.000 1.098 170 R CB -0.204 30.070 30.300 -0.043 0.000 0.911 170 R HN 0.630 nan 8.270 nan 0.000 0.407 171 P HA -0.157 nan 4.420 nan 0.000 0.218 171 P C 0.294 177.593 177.300 -0.001 0.000 1.148 171 P CA 1.289 64.349 63.100 -0.066 0.000 0.822 171 P CB 0.401 31.825 31.700 -0.459 0.000 0.784 172 E N 0.639 120.789 120.200 -0.082 0.000 2.077 172 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 172 E C 2.208 178.742 176.600 -0.111 0.000 0.989 172 E CA 1.263 57.594 56.400 -0.114 0.000 0.800 172 E CB -0.668 28.960 29.700 -0.119 0.000 0.746 172 E HN 0.291 nan 8.360 nan 0.000 0.452 173 K N 0.661 121.015 120.400 -0.076 0.000 2.097 173 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 173 K C 1.935 178.499 176.600 -0.060 0.000 1.049 173 K CA 0.937 57.178 56.287 -0.077 0.000 0.933 173 K CB -0.079 32.388 32.500 -0.055 0.000 0.717 173 K HN 0.086 nan 8.250 nan 0.000 0.442 174 L N 0.818 122.037 121.223 -0.007 0.000 2.046 174 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 174 L C 2.379 179.246 176.870 -0.005 0.000 1.077 174 L CA 0.682 55.539 54.840 0.028 0.000 0.747 174 L CB -0.438 41.700 42.059 0.131 0.000 0.896 174 L HN 0.223 nan 8.230 nan 0.000 0.432 175 I N -0.508 120.037 120.570 -0.042 0.000 2.179 175 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 175 I C 2.618 178.562 176.117 -0.289 0.000 1.088 175 I CA 1.293 62.461 61.300 -0.219 0.000 1.357 175 I CB -0.962 36.801 38.000 -0.394 0.000 1.051 175 I HN 0.052 nan 8.210 nan 0.000 0.409 176 V N 0.651 120.404 119.914 -0.269 0.000 2.332 176 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 176 V C 2.652 178.637 176.094 -0.182 0.000 1.055 176 V CA 1.992 64.130 62.300 -0.270 0.000 1.038 176 V CB -0.780 30.909 31.823 -0.224 0.000 0.651 176 V HN 0.367 nan 8.190 nan 0.000 0.450 177 S N -0.520 115.110 115.700 -0.118 0.000 2.370 177 S HA -0.242 4.228 4.470 -0.001 0.000 0.226 177 S C 2.132 176.721 174.600 -0.018 0.000 1.033 177 S CA 1.867 60.026 58.200 -0.067 0.000 1.011 177 S CB -0.355 62.813 63.200 -0.054 0.000 0.852 177 S HN 0.507 nan 8.310 nan 0.000 0.457 178 R N 1.563 122.062 120.500 -0.002 0.000 2.066 178 R HA 0.124 4.463 4.340 -0.001 0.000 0.232 178 R C 1.956 178.322 176.300 0.111 0.000 1.131 178 R CA 1.359 57.509 56.100 0.084 0.000 0.955 178 R CB -0.872 29.528 30.300 0.166 0.000 0.851 178 R HN 0.434 nan 8.270 nan 0.000 0.432 179 I N 0.062 120.633 120.570 0.001 0.000 2.163 179 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 179 I C 2.184 178.250 176.117 -0.085 0.000 1.085 179 I CA 1.499 62.734 61.300 -0.108 0.000 1.347 179 I CB -0.288 37.391 38.000 -0.536 0.000 1.044 179 I HN 0.159 nan 8.210 nan 0.000 0.408 180 I N -0.373 120.138 120.570 -0.098 0.000 2.286 180 I HA -0.341 3.828 4.170 -0.001 0.000 0.248 180 I C 2.627 178.695 176.117 -0.081 0.000 1.115 180 I CA 1.526 62.773 61.300 -0.090 0.000 1.392 180 I CB -0.435 37.502 38.000 -0.104 0.000 1.065 180 I HN 0.244 nan 8.210 nan 0.000 0.418 181 Y N 1.945 122.175 120.300 -0.117 0.000 2.145 181 Y HA -0.277 4.273 4.550 -0.001 0.000 0.286 181 Y C 2.423 178.279 175.900 -0.073 0.000 1.145 181 Y CA 1.818 59.858 58.100 -0.100 0.000 1.148 181 Y CB -0.216 38.203 38.460 -0.068 0.000 0.981 181 Y HN 0.174 nan 8.280 nan 0.000 0.507 182 E N 0.015 120.205 120.200 -0.017 0.000 2.072 182 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 182 E C 2.250 178.792 176.600 -0.098 0.000 0.985 182 E CA 1.530 57.892 56.400 -0.062 0.000 0.801 182 E CB -0.231 29.501 29.700 0.053 0.000 0.750 182 E HN 0.540 nan 8.360 nan 0.000 0.452 183 I N 1.189 121.724 120.570 -0.057 0.000 2.286 183 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 183 I C 2.154 178.231 176.117 -0.066 0.000 1.115 183 I CA 1.272 62.565 61.300 -0.011 0.000 1.392 183 I CB -0.157 37.875 38.000 0.053 0.000 1.065 183 I HN 0.028 nan 8.210 nan 0.000 0.418 184 K N 0.542 120.819 120.400 -0.204 0.000 2.228 184 K HA -0.024 4.295 4.320 -0.001 0.000 0.202 184 K C 0.013 176.459 176.600 -0.256 0.000 1.051 184 K CA 0.731 56.863 56.287 -0.258 0.000 0.960 184 K CB -0.066 32.184 32.500 -0.416 0.000 0.743 184 K HN 0.318 nan 8.250 nan 0.000 0.458 185 N N 1.125 119.614 118.700 -0.351 0.000 2.918 185 N HA 0.081 4.821 4.740 -0.001 0.000 0.270 185 N C -2.249 173.141 175.510 -0.199 0.000 1.536 185 N CA -1.205 51.647 53.050 -0.330 0.000 0.877 185 N CB 1.354 39.484 38.487 -0.594 0.000 1.190 185 N HN -0.056 nan 8.380 nan 0.000 0.492 186 P HA -0.216 nan 4.420 nan 0.000 0.225 186 P C 0.625 177.889 177.300 -0.060 0.000 1.148 186 P CA 1.229 64.291 63.100 -0.063 0.000 0.779 186 P CB 0.418 32.097 31.700 -0.034 0.000 0.780 187 Q N -0.751 119.005 119.800 -0.073 0.000 2.360 187 Q HA 0.053 4.393 4.340 -0.001 0.000 0.202 187 Q C 0.718 176.680 176.000 -0.063 0.000 0.915 187 Q CA 0.375 56.141 55.803 -0.061 0.000 0.943 187 Q CB -1.392 27.314 28.738 -0.053 0.000 1.064 187 Q HN 0.005 nan 8.270 nan 0.000 0.511 188 T N 1.531 116.046 114.554 -0.066 0.000 2.946 188 T HA -0.008 4.341 4.350 -0.001 0.000 0.311 188 T C 0.970 175.633 174.700 -0.062 0.000 1.063 188 T CA 0.262 62.351 62.100 -0.019 0.000 1.139 188 T CB 0.738 69.642 68.868 0.060 0.000 0.994 188 T HN 0.427 nan 8.240 nan 0.000 0.547 189 K N 2.657 122.981 120.400 -0.126 0.000 2.148 189 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 189 K C -0.441 175.876 176.600 -0.471 0.000 1.050 189 K CA 1.170 57.251 56.287 -0.343 0.000 0.942 189 K CB 0.054 32.239 32.500 -0.524 0.000 0.724 189 K HN 0.633 nan 8.250 nan 0.000 0.446 190 Y N 0.706 121.003 120.300 -0.005 0.000 2.341 190 Y HA 0.317 4.866 4.550 -0.001 0.000 0.338 190 Y C -0.566 175.305 175.900 -0.048 0.000 0.965 190 Y CA -1.205 56.874 58.100 -0.035 0.000 1.108 190 Y CB 1.731 40.160 38.460 -0.050 0.000 1.180 190 Y HN -0.280 nan 8.280 nan 0.000 0.458 191 K N 5.571 126.023 120.400 0.086 0.000 2.423 191 K HA 0.324 4.643 4.320 -0.001 0.000 0.234 191 K C 0.472 177.023 176.600 -0.082 0.000 1.051 191 K CA -0.051 56.242 56.287 0.011 0.000 1.021 191 K CB 0.808 33.321 32.500 0.022 0.000 1.474 191 K HN 0.792 nan 8.250 nan 0.000 0.474 192 L N 0.394 121.454 121.223 -0.272 0.000 2.072 192 L HA -0.048 4.291 4.340 -0.001 0.000 0.205 192 L C 0.837 177.283 176.870 -0.708 0.000 1.079 192 L CA 1.567 56.008 54.840 -0.665 0.000 0.752 192 L CB -0.162 41.133 42.059 -1.273 0.000 0.906 192 L HN 0.368 nan 8.230 nan 0.000 0.436 193 F N -2.111 117.846 119.950 0.012 0.000 2.767 193 F HA 0.096 4.623 4.527 -0.001 0.000 0.323 193 F C 1.779 177.730 175.800 0.251 0.000 1.091 193 F CA 0.172 58.251 58.000 0.132 0.000 1.192 193 F CB -0.315 38.768 39.000 0.139 0.000 1.056 193 F HN -0.063 nan 8.300 nan 0.000 0.571 194 T N -2.194 112.526 114.554 0.278 0.000 3.132 194 T HA 0.660 5.009 4.350 -0.001 0.000 0.274 194 T C 0.815 175.605 174.700 0.150 0.000 1.011 194 T CA 0.090 62.349 62.100 0.265 0.000 0.899 194 T CB -0.355 68.639 68.868 0.210 0.000 1.089 194 T HN 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