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 3c7m_1_B DATA FIRST_RESID 1 DATA SEQUENCE FTEGTDYMVL EKPIPNADKT LIKVFSYACP FCYKYDKAVT GPVSEKVKDI DATA SEQUENCE VAFTPFHLET KGEYGKQASE VFAVLINKDK AAGISLFDAN SQFKKAKFAY DATA SEQUENCE YAAYHDKKER WSDGKDPAAF IKTGLDAAGM SQADFEAALK EPAVQETLEK DATA SEQUENCE WKASYDVAKI QGVPAYVVNG KYLIYTKSIK SIDAMADLIR ELASK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.904 175.800 0.174 0.000 0.967 1 F CA 0.000 58.077 58.000 0.128 0.000 1.383 1 F CB 0.000 39.095 39.000 0.159 0.000 1.145 2 T N 1.027 115.778 114.554 0.327 0.000 2.809 2 T HA 0.294 4.643 4.350 -0.002 0.000 0.284 2 T C -0.642 173.992 174.700 -0.109 0.000 0.992 2 T CA -0.706 61.468 62.100 0.124 0.000 0.957 2 T CB 1.696 70.598 68.868 0.057 0.000 0.942 2 T HN 0.617 nan 8.240 nan 0.000 0.439 3 E N 1.565 121.556 120.200 -0.347 0.000 2.465 3 E HA 0.297 4.646 4.350 -0.002 0.000 0.260 3 E C 1.274 177.713 176.600 -0.268 0.000 0.980 3 E CA 1.159 57.130 56.400 -0.716 0.000 0.927 3 E CB -0.007 29.441 29.700 -0.421 0.000 0.934 3 E HN 0.968 nan 8.360 nan 0.000 0.459 4 G N 2.796 111.501 108.800 -0.159 0.000 2.241 4 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.244 4 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.244 4 G C 0.830 175.688 174.900 -0.070 0.000 0.998 4 G CA 0.844 45.938 45.100 -0.010 0.000 0.621 4 G HN 0.696 nan 8.290 nan 0.000 0.519 5 T N -3.774 110.760 114.554 -0.032 0.000 3.174 5 T HA 0.246 4.595 4.350 -0.002 0.000 0.252 5 T C 1.375 176.161 174.700 0.142 0.000 0.984 5 T CA 1.139 63.211 62.100 -0.047 0.000 1.113 5 T CB 0.228 69.087 68.868 -0.015 0.000 1.088 5 T HN 0.034 nan 8.240 nan 0.000 0.442 6 D N 0.810 121.347 120.400 0.228 0.000 2.271 6 D HA 0.203 4.842 4.640 -0.002 0.000 0.206 6 D C 0.260 176.819 176.300 0.431 0.000 0.967 6 D CA 0.804 55.010 54.000 0.342 0.000 0.867 6 D CB 0.503 41.555 40.800 0.420 0.000 0.960 6 D HN 0.619 nan 8.370 nan 0.000 0.509 7 Y N -0.576 119.893 120.300 0.280 0.000 2.689 7 Y HA 0.514 5.063 4.550 -0.002 0.000 0.333 7 Y C -1.257 174.699 175.900 0.094 0.000 1.208 7 Y CA -1.719 56.427 58.100 0.077 0.000 1.055 7 Y CB 0.687 39.163 38.460 0.027 0.000 1.304 7 Y HN -0.230 nan 8.280 nan 0.000 0.455 8 M N 0.325 119.927 119.600 0.004 0.000 2.667 8 M HA 0.834 5.313 4.480 -0.002 0.000 0.286 8 M C -2.176 174.228 176.300 0.173 0.000 1.270 8 M CA -1.133 54.178 55.300 0.018 0.000 0.826 8 M CB 1.837 34.400 32.600 -0.060 0.000 1.743 8 M HN 0.368 nan 8.290 nan 0.000 0.460 9 V N 2.552 122.543 119.914 0.128 0.000 2.370 9 V HA 0.453 4.572 4.120 -0.002 0.000 0.279 9 V C -0.136 175.936 176.094 -0.036 0.000 1.029 9 V CA -0.720 61.610 62.300 0.050 0.000 0.870 9 V CB 1.113 32.980 31.823 0.074 0.000 0.984 9 V HN 0.797 nan 8.190 nan 0.000 0.451 10 L N 3.601 124.766 121.223 -0.096 0.000 2.455 10 L HA 0.150 4.488 4.340 -0.002 0.000 0.272 10 L C 1.618 178.447 176.870 -0.068 0.000 1.174 10 L CA 0.289 55.080 54.840 -0.081 0.000 0.869 10 L CB 0.499 42.498 42.059 -0.099 0.000 1.130 10 L HN 0.763 nan 8.230 nan 0.000 0.474 11 E N 2.641 122.818 120.200 -0.038 0.000 2.072 11 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 11 E C 0.672 177.256 176.600 -0.027 0.000 0.982 11 E CA 0.980 57.365 56.400 -0.026 0.000 0.803 11 E CB 0.330 30.025 29.700 -0.010 0.000 0.755 11 E HN 0.394 nan 8.360 nan 0.000 0.453 12 K N 1.576 121.961 120.400 -0.025 0.000 2.357 12 K HA 0.252 4.571 4.320 -0.002 0.000 0.251 12 K C -2.622 173.958 176.600 -0.033 0.000 1.069 12 K CA -2.437 53.839 56.287 -0.018 0.000 0.994 12 K CB 1.207 33.708 32.500 0.001 0.000 1.411 12 K HN -0.065 nan 8.250 nan 0.000 0.450 13 P HA -0.008 nan 4.420 nan 0.000 0.269 13 P C -0.332 176.946 177.300 -0.037 0.000 1.217 13 P CA -0.040 63.018 63.100 -0.070 0.000 0.783 13 P CB 0.572 32.221 31.700 -0.086 0.000 0.898 14 I N 3.529 124.069 120.570 -0.051 0.000 2.452 14 I HA 0.139 4.308 4.170 -0.002 0.000 0.287 14 I C -1.597 174.524 176.117 0.007 0.000 1.079 14 I CA -1.788 59.505 61.300 -0.012 0.000 1.387 14 I CB 0.330 38.276 38.000 -0.089 0.000 1.404 14 I HN 0.240 nan 8.210 nan 0.000 0.522 15 P HA 0.116 nan 4.420 nan 0.000 0.274 15 P C -0.697 176.638 177.300 0.058 0.000 1.246 15 P CA -0.304 62.820 63.100 0.040 0.000 0.795 15 P CB 0.326 32.052 31.700 0.044 0.000 1.006 16 N N -0.857 117.868 118.700 0.042 0.000 2.725 16 N HA -0.155 4.584 4.740 -0.002 0.000 0.251 16 N C 0.093 175.638 175.510 0.059 0.000 1.031 16 N CA 0.710 53.788 53.050 0.048 0.000 0.720 16 N CB -1.712 36.807 38.487 0.054 0.000 0.930 16 N HN 0.569 nan 8.380 nan 0.000 0.543 17 A N -0.563 122.279 122.820 0.036 0.000 2.610 17 A HA 0.198 4.517 4.320 -0.002 0.000 0.291 17 A C 0.067 177.662 177.584 0.018 0.000 1.116 17 A CA -0.401 51.651 52.037 0.024 0.000 0.963 17 A CB 0.499 19.487 19.000 -0.019 0.000 1.220 17 A HN 0.327 nan 8.150 nan 0.000 0.530 18 D N 1.770 122.185 120.400 0.026 0.000 2.488 18 D HA 0.104 4.743 4.640 -0.002 0.000 0.238 18 D C 0.143 176.464 176.300 0.035 0.000 1.138 18 D CA 0.917 54.935 54.000 0.029 0.000 0.873 18 D CB 0.209 41.026 40.800 0.028 0.000 1.183 18 D HN 0.302 nan 8.370 nan 0.000 0.458 19 K N 0.886 121.308 120.400 0.037 0.000 3.244 19 K HA -0.160 4.159 4.320 -0.002 0.000 0.270 19 K C -0.390 176.240 176.600 0.050 0.000 1.016 19 K CA 0.876 57.189 56.287 0.042 0.000 0.754 19 K CB -2.105 30.420 32.500 0.041 0.000 1.326 19 K HN 0.656 nan 8.250 nan 0.000 0.465 20 T N -2.202 112.379 114.554 0.044 0.000 2.906 20 T HA 0.626 4.975 4.350 -0.002 0.000 0.295 20 T C -0.711 174.019 174.700 0.051 0.000 1.061 20 T CA -1.222 60.906 62.100 0.047 0.000 1.000 20 T CB 2.131 71.010 68.868 0.018 0.000 1.103 20 T HN 0.153 nan 8.240 nan 0.000 0.486 21 L N 2.733 124.010 121.223 0.089 0.000 2.301 21 L HA 0.610 4.948 4.340 -0.002 0.000 0.278 21 L C -0.972 175.932 176.870 0.056 0.000 1.022 21 L CA -0.872 54.044 54.840 0.125 0.000 0.854 21 L CB 0.034 42.242 42.059 0.248 0.000 1.226 21 L HN 0.740 nan 8.230 nan 0.000 0.429 22 I N 4.546 125.079 120.570 -0.062 0.000 2.428 22 I HA 0.288 4.457 4.170 -0.002 0.000 0.289 22 I C 0.152 176.178 176.117 -0.151 0.000 1.019 22 I CA -0.297 60.868 61.300 -0.225 0.000 1.351 22 I CB 0.989 38.688 38.000 -0.502 0.000 1.412 22 I HN 0.556 nan 8.210 nan 0.000 0.513 23 K N 6.660 126.946 120.400 -0.190 0.000 2.507 23 K HA 0.414 4.733 4.320 -0.002 0.000 0.253 23 K C -1.352 175.188 176.600 -0.101 0.000 0.969 23 K CA -0.558 55.604 56.287 -0.208 0.000 0.908 23 K CB 1.343 33.763 32.500 -0.133 0.000 1.127 23 K HN 0.372 nan 8.250 nan 0.000 0.437 24 V N 6.386 126.225 119.914 -0.124 0.000 2.508 24 V HA 0.312 4.431 4.120 -0.002 0.000 0.281 24 V C -0.150 175.988 176.094 0.073 0.000 1.041 24 V CA -0.149 62.141 62.300 -0.016 0.000 1.016 24 V CB -0.392 31.388 31.823 -0.072 0.000 0.984 24 V HN 0.666 nan 8.190 nan 0.000 0.478 25 F N 2.481 122.342 119.950 -0.148 0.000 2.685 25 F HA 0.866 5.393 4.527 -0.001 0.000 0.315 25 F C -0.598 175.142 175.800 -0.100 0.000 1.126 25 F CA -1.272 56.690 58.000 -0.063 0.000 0.950 25 F CB 1.826 40.856 39.000 0.050 0.000 1.360 25 F HN 0.353 nan 8.300 nan 0.000 0.469 26 S N 0.338 115.952 115.700 -0.142 0.000 2.541 26 S HA 0.372 4.841 4.470 -0.002 0.000 0.280 26 S C 0.211 174.948 174.600 0.228 0.000 1.112 26 S CA -0.308 57.731 58.200 -0.269 0.000 0.925 26 S CB 0.726 63.755 63.200 -0.285 0.000 1.067 26 S HN 1.026 nan 8.310 nan 0.000 0.479 27 Y N 2.967 123.480 120.300 0.355 0.000 2.315 27 Y HA 0.134 4.682 4.550 -0.002 0.000 0.288 27 Y C 1.674 177.722 175.900 0.247 0.000 1.154 27 Y CA 1.438 59.721 58.100 0.306 0.000 1.229 27 Y CB -0.757 37.811 38.460 0.180 0.000 0.980 27 Y HN 0.612 nan 8.280 nan 0.000 0.540 28 A N -0.424 121.791 122.820 -1.008 0.000 2.251 28 A HA 0.152 4.471 4.320 -0.002 0.000 0.209 28 A C 0.624 178.081 177.584 -0.212 0.000 1.187 28 A CA 0.287 51.578 52.037 -1.243 0.000 0.823 28 A CB -1.087 17.047 19.000 -1.443 0.000 0.846 28 A HN 0.555 nan 8.150 nan 0.000 0.486 29 C N 1.450 120.836 119.300 0.142 0.000 2.265 29 C HA 0.533 4.992 4.460 -0.002 0.000 0.332 29 C C -0.803 174.338 174.990 0.251 0.000 1.248 29 C CA -1.919 57.231 59.018 0.220 0.000 1.727 29 C CB 0.887 28.718 27.740 0.151 0.000 2.348 29 C HN 0.397 nan 8.230 nan 0.000 0.519 30 P HA -0.104 nan 4.420 nan 0.000 0.217 30 P C 1.331 178.778 177.300 0.245 0.000 1.150 30 P CA 1.558 64.686 63.100 0.047 0.000 0.832 30 P CB -0.054 31.806 31.700 0.266 0.000 0.787 31 F N 0.088 120.090 119.950 0.086 0.000 2.259 31 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 31 F C 2.627 178.592 175.800 0.276 0.000 1.088 31 F CA -0.097 58.030 58.000 0.212 0.000 1.358 31 F CB -1.654 37.505 39.000 0.265 0.000 1.040 31 F HN 0.014 nan 8.300 nan 0.000 0.505 32 C N -1.029 118.490 119.300 0.365 0.000 2.413 32 C HA -0.238 4.221 4.460 -0.002 0.000 0.276 32 C C 2.648 177.701 174.990 0.105 0.000 1.248 32 C CA 0.734 59.941 59.018 0.314 0.000 1.742 32 C CB -1.273 26.738 27.740 0.451 0.000 2.017 32 C HN 0.473 nan 8.230 nan 0.000 0.481 33 Y N 2.291 122.313 120.300 -0.463 0.000 2.114 33 Y HA -0.169 4.380 4.550 -0.002 0.000 0.284 33 Y C 2.558 178.257 175.900 -0.336 0.000 1.143 33 Y CA 1.975 59.510 58.100 -0.942 0.000 1.135 33 Y CB -0.926 36.978 38.460 -0.928 0.000 0.980 33 Y HN 0.337 nan 8.280 nan 0.000 0.499 34 K N -0.880 119.413 120.400 -0.179 0.000 2.020 34 K HA -0.270 4.049 4.320 -0.002 0.000 0.212 34 K C 2.040 178.500 176.600 -0.234 0.000 1.050 34 K CA 2.252 58.354 56.287 -0.308 0.000 0.929 34 K CB -0.733 31.519 32.500 -0.413 0.000 0.714 34 K HN 0.346 nan 8.250 nan 0.000 0.443 35 Y N 1.215 121.487 120.300 -0.047 0.000 2.352 35 Y HA -0.137 4.411 4.550 -0.002 0.000 0.292 35 Y C 2.014 177.986 175.900 0.120 0.000 1.136 35 Y CA 1.233 59.366 58.100 0.056 0.000 1.227 35 Y CB -0.049 38.524 38.460 0.188 0.000 0.991 35 Y HN 0.234 nan 8.280 nan 0.000 0.545 36 D N -0.291 120.271 120.400 0.270 0.000 2.269 36 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 36 D C 1.730 178.246 176.300 0.359 0.000 0.963 36 D CA 1.007 55.199 54.000 0.321 0.000 0.864 36 D CB -0.025 40.957 40.800 0.303 0.000 0.936 36 D HN 0.336 nan 8.370 nan 0.000 0.505 37 K N 0.102 120.624 120.400 0.203 0.000 2.098 37 K HA 0.127 4.446 4.320 -0.002 0.000 0.203 37 K C 1.873 178.468 176.600 -0.008 0.000 1.051 37 K CA 0.878 57.220 56.287 0.092 0.000 0.957 37 K CB 0.227 32.683 32.500 -0.073 0.000 0.738 37 K HN -0.018 nan 8.250 nan 0.000 0.447 38 A N 0.309 123.092 122.820 -0.061 0.000 2.095 38 A HA 0.082 4.400 4.320 -0.002 0.000 0.212 38 A C 1.692 179.233 177.584 -0.071 0.000 1.162 38 A CA 0.611 52.581 52.037 -0.111 0.000 0.753 38 A CB 0.422 19.290 19.000 -0.220 0.000 0.840 38 A HN 0.067 nan 8.150 nan 0.000 0.468 39 V N -3.074 116.832 119.914 -0.014 0.000 3.474 39 V HA -0.052 4.067 4.120 -0.002 0.000 0.195 39 V C 2.122 178.190 176.094 -0.043 0.000 1.431 39 V CA 1.061 63.349 62.300 -0.019 0.000 1.268 39 V CB -0.808 31.040 31.823 0.042 0.000 1.195 39 V HN 0.290 nan 8.190 nan 0.000 0.542 40 T N 1.554 116.146 114.554 0.064 0.000 2.620 40 T HA -0.238 4.111 4.350 -0.002 0.000 0.267 40 T C 1.840 176.346 174.700 -0.324 0.000 1.044 40 T CA 2.512 64.640 62.100 0.048 0.000 1.161 40 T CB -0.785 68.254 68.868 0.286 0.000 0.862 40 T HN 0.640 nan 8.240 nan 0.000 0.438 41 G N 2.286 110.850 108.800 -0.393 0.000 2.453 41 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.215 41 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.215 41 G C -0.665 173.811 174.900 -0.708 0.000 1.201 41 G CA 0.763 45.277 45.100 -0.977 0.000 0.784 41 G HN 0.409 nan 8.290 nan 0.000 0.545 42 P HA -0.053 nan 4.420 nan 0.000 0.215 42 P C 2.154 179.309 177.300 -0.242 0.000 1.153 42 P CA 0.886 63.832 63.100 -0.256 0.000 0.853 42 P CB -0.115 31.488 31.700 -0.162 0.000 0.788 43 V N 0.450 120.223 119.914 -0.235 0.000 2.295 43 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 43 V C 2.595 178.574 176.094 -0.191 0.000 1.049 43 V CA 2.549 64.737 62.300 -0.187 0.000 1.024 43 V CB -1.714 30.003 31.823 -0.178 0.000 0.648 43 V HN 0.262 nan 8.190 nan 0.000 0.447 44 S N 0.310 115.835 115.700 -0.292 0.000 2.370 44 S HA -0.299 4.170 4.470 -0.002 0.000 0.226 44 S C 1.899 176.397 174.600 -0.171 0.000 1.033 44 S CA 1.813 59.879 58.200 -0.223 0.000 1.011 44 S CB -0.505 62.428 63.200 -0.445 0.000 0.852 44 S HN 0.610 nan 8.310 nan 0.000 0.457 45 E N 1.765 121.790 120.200 -0.292 0.000 2.077 45 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 45 E C 1.988 178.537 176.600 -0.085 0.000 0.989 45 E CA 1.395 57.698 56.400 -0.161 0.000 0.800 45 E CB -0.290 29.293 29.700 -0.194 0.000 0.746 45 E HN 0.652 nan 8.360 nan 0.000 0.452 46 K N -0.535 119.805 120.400 -0.099 0.000 2.209 46 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 46 K C 1.600 178.179 176.600 -0.035 0.000 1.048 46 K CA 1.357 57.607 56.287 -0.062 0.000 0.940 46 K CB 0.139 32.597 32.500 -0.070 0.000 0.729 46 K HN 0.242 nan 8.250 nan 0.000 0.451 47 V N -1.172 118.726 119.914 -0.027 0.000 3.319 47 V HA 0.102 4.221 4.120 -0.002 0.000 0.317 47 V C 1.445 177.559 176.094 0.033 0.000 1.411 47 V CA -0.165 62.135 62.300 -0.000 0.000 1.112 47 V CB -0.060 31.761 31.823 -0.003 0.000 1.031 47 V HN 0.166 nan 8.190 nan 0.000 0.448 48 K N 2.002 122.426 120.400 0.039 0.000 2.280 48 K HA -0.192 4.127 4.320 -0.002 0.000 0.202 48 K C 1.415 178.051 176.600 0.061 0.000 1.047 48 K CA 1.849 58.180 56.287 0.073 0.000 0.942 48 K CB -0.482 32.067 32.500 0.082 0.000 0.739 48 K HN 0.662 nan 8.250 nan 0.000 0.457 49 D N 1.858 122.281 120.400 0.039 0.000 2.269 49 D HA -0.134 4.505 4.640 -0.002 0.000 0.208 49 D C 1.931 178.251 176.300 0.033 0.000 0.963 49 D CA 0.985 55.005 54.000 0.033 0.000 0.864 49 D CB -0.111 40.702 40.800 0.021 0.000 0.936 49 D HN 0.661 nan 8.370 nan 0.000 0.505 50 I N -1.516 119.074 120.570 0.033 0.000 3.883 50 I HA 0.180 4.349 4.170 -0.002 0.000 0.305 50 I C 0.290 176.432 176.117 0.042 0.000 1.247 50 I CA -0.420 60.898 61.300 0.029 0.000 1.350 50 I CB 0.943 38.952 38.000 0.014 0.000 1.194 50 I HN -0.120 nan 8.210 nan 0.000 0.441 51 V N -0.193 119.756 119.914 0.059 0.000 2.808 51 V HA 0.892 5.011 4.120 -0.002 0.000 0.308 51 V C -0.202 175.963 176.094 0.119 0.000 1.099 51 V CA -0.807 61.541 62.300 0.078 0.000 0.920 51 V CB 1.240 33.108 31.823 0.075 0.000 1.014 51 V HN 0.220 nan 8.190 nan 0.000 0.425 52 A N 4.346 127.237 122.820 0.120 0.000 2.320 52 A HA 0.699 5.018 4.320 -0.002 0.000 0.287 52 A C -0.561 177.145 177.584 0.203 0.000 1.181 52 A CA -0.329 51.800 52.037 0.154 0.000 0.831 52 A CB 0.207 19.272 19.000 0.109 0.000 1.102 52 A HN 1.295 nan 8.150 nan 0.000 0.513 53 F N 3.154 123.186 119.950 0.138 0.000 2.504 53 F HA 0.407 4.933 4.527 -0.002 0.000 0.369 53 F C 0.215 176.087 175.800 0.119 0.000 1.082 53 F CA 0.682 58.783 58.000 0.169 0.000 1.216 53 F CB 0.758 39.940 39.000 0.303 0.000 1.108 53 F HN 0.395 nan 8.300 nan 0.000 0.554 54 T N 7.768 121.918 114.554 -0.674 0.000 3.135 54 T HA 0.260 4.608 4.350 -0.002 0.000 0.357 54 T C -2.742 171.703 174.700 -0.424 0.000 1.112 54 T CA -1.107 60.769 62.100 -0.373 0.000 1.290 54 T CB 0.892 69.739 68.868 -0.036 0.000 1.018 54 T HN 0.274 nan 8.240 nan 0.000 0.527 55 P HA 0.305 nan 4.420 nan 0.000 0.268 55 P C -0.885 176.394 177.300 -0.035 0.000 1.204 55 P CA -0.305 62.602 63.100 -0.322 0.000 0.768 55 P CB 0.282 31.747 31.700 -0.391 0.000 0.842 56 F N 2.209 121.885 119.950 -0.456 0.000 2.460 56 F HA 0.267 4.793 4.527 -0.002 0.000 0.341 56 F C 0.709 175.972 175.800 -0.896 0.000 1.130 56 F CA -0.574 56.807 58.000 -1.032 0.000 0.962 56 F CB 0.707 39.438 39.000 -0.448 0.000 1.171 56 F HN 0.333 nan 8.300 nan 0.000 0.436 57 H N 4.360 122.517 119.070 -1.523 0.000 2.525 57 H HA 0.326 4.881 4.556 -0.002 0.000 0.339 57 H C -0.993 174.098 175.328 -0.396 0.000 1.109 57 H CA -0.727 54.783 56.048 -0.897 0.000 1.352 57 H CB 1.822 31.207 29.762 -0.628 0.000 1.461 57 H HN 0.548 nan 8.280 nan 0.000 0.533 58 L N 5.684 126.397 121.223 -0.850 0.000 2.268 58 L HA 0.104 4.443 4.340 -0.002 0.000 0.289 58 L C 1.372 178.011 176.870 -0.385 0.000 1.064 58 L CA 0.024 54.601 54.840 -0.439 0.000 0.824 58 L CB 0.400 42.250 42.059 -0.349 0.000 1.202 58 L HN 0.770 nan 8.230 nan 0.000 0.433 59 E N 0.766 120.922 120.200 -0.072 0.000 2.427 59 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 59 E C 0.711 177.322 176.600 0.018 0.000 1.028 59 E CA 1.018 57.444 56.400 0.045 0.000 0.864 59 E CB -0.134 29.627 29.700 0.101 0.000 0.813 59 E HN 0.753 nan 8.360 nan 0.000 0.514 60 T N -1.514 113.051 114.554 0.018 0.000 3.129 60 T HA 0.085 4.434 4.350 -0.002 0.000 0.251 60 T C 0.623 175.326 174.700 0.006 0.000 1.117 60 T CA -0.152 61.976 62.100 0.047 0.000 1.034 60 T CB 0.077 69.054 68.868 0.181 0.000 0.968 60 T HN -0.030 nan 8.240 nan 0.000 0.526 61 K N 1.083 121.454 120.400 -0.049 0.000 2.159 61 K HA 0.524 4.843 4.320 -0.002 0.000 0.266 61 K C 0.514 177.063 176.600 -0.084 0.000 0.975 61 K CA 0.180 56.413 56.287 -0.090 0.000 0.865 61 K CB 0.733 33.135 32.500 -0.164 0.000 1.087 61 K HN 0.413 nan 8.250 nan 0.000 0.446 62 G N 2.560 111.311 108.800 -0.081 0.000 2.814 62 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.677 62 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.677 62 G C 0.143 175.042 174.900 -0.002 0.000 1.429 62 G CA -0.172 44.908 45.100 -0.033 0.000 0.868 62 G HN 0.794 nan 8.290 nan 0.000 0.553 63 E N -0.573 119.620 120.200 -0.011 0.000 2.347 63 E HA 0.059 4.408 4.350 -0.002 0.000 0.196 63 E C 0.755 176.978 176.600 -0.628 0.000 1.008 63 E CA 1.144 57.369 56.400 -0.293 0.000 0.852 63 E CB 0.044 29.542 29.700 -0.336 0.000 0.783 63 E HN 0.504 nan 8.360 nan 0.000 0.505 64 Y N -1.325 118.828 120.300 -0.245 0.000 2.719 64 Y HA 0.300 4.849 4.550 -0.002 0.000 0.251 64 Y C 1.660 177.180 175.900 -0.632 0.000 1.159 64 Y CA -0.427 57.212 58.100 -0.768 0.000 1.166 64 Y CB 0.580 37.845 38.460 -1.991 0.000 1.219 64 Y HN -0.006 nan 8.280 nan 0.000 0.551 65 G N 0.713 109.490 108.800 -0.039 0.000 2.469 65 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 65 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 65 G C 1.891 176.810 174.900 0.032 0.000 1.150 65 G CA 0.957 46.133 45.100 0.126 0.000 0.763 65 G HN 0.158 nan 8.290 nan 0.000 0.561 66 K N 0.072 120.443 120.400 -0.049 0.000 2.025 66 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 66 K C 2.720 179.283 176.600 -0.062 0.000 1.049 66 K CA 1.336 57.608 56.287 -0.026 0.000 0.933 66 K CB -0.363 32.115 32.500 -0.037 0.000 0.714 66 K HN 0.285 nan 8.250 nan 0.000 0.438 67 Q N 0.438 120.144 119.800 -0.157 0.000 2.119 67 Q HA -0.037 4.302 4.340 -0.002 0.000 0.201 67 Q C 2.047 177.906 176.000 -0.235 0.000 0.972 67 Q CA 1.648 57.363 55.803 -0.146 0.000 0.847 67 Q CB -0.404 28.224 28.738 -0.182 0.000 0.903 67 Q HN 0.359 nan 8.270 nan 0.000 0.433 68 A N 0.515 123.063 122.820 -0.455 0.000 1.902 68 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 68 A C 2.259 179.368 177.584 -0.792 0.000 1.181 68 A CA 1.897 53.415 52.037 -0.865 0.000 0.623 68 A CB -0.973 17.403 19.000 -1.040 0.000 0.818 68 A HN 0.480 nan 8.150 nan 0.000 0.443 69 S N 0.095 115.651 115.700 -0.240 0.000 2.370 69 S HA -0.238 4.231 4.470 -0.002 0.000 0.226 69 S C 1.697 176.423 174.600 0.209 0.000 1.033 69 S CA 1.552 59.878 58.200 0.210 0.000 1.011 69 S CB -0.580 62.856 63.200 0.394 0.000 0.852 69 S HN 0.674 nan 8.310 nan 0.000 0.457 70 E N 0.830 121.081 120.200 0.085 0.000 2.051 70 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 70 E C 2.245 179.017 176.600 0.287 0.000 0.991 70 E CA 1.406 57.903 56.400 0.161 0.000 0.799 70 E CB -0.432 29.407 29.700 0.232 0.000 0.748 70 E HN 0.406 nan 8.360 nan 0.000 0.449 71 V N 0.966 120.947 119.914 0.110 0.000 2.295 71 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 71 V C 2.043 178.274 176.094 0.228 0.000 1.049 71 V CA 1.679 63.994 62.300 0.026 0.000 1.024 71 V CB -0.533 31.093 31.823 -0.329 0.000 0.648 71 V HN 0.179 nan 8.190 nan 0.000 0.447 72 F N 0.868 120.979 119.950 0.268 0.000 2.146 72 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 72 F C 2.453 178.473 175.800 0.367 0.000 1.096 72 F CA 0.858 59.125 58.000 0.445 0.000 1.275 72 F CB -1.543 37.777 39.000 0.532 0.000 1.008 72 F HN 0.113 nan 8.300 nan 0.000 0.480 73 A N -0.022 123.044 122.820 0.410 0.000 1.902 73 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 73 A C 2.472 180.067 177.584 0.019 0.000 1.181 73 A CA 1.843 53.857 52.037 -0.040 0.000 0.623 73 A CB -1.216 17.570 19.000 -0.357 0.000 0.818 73 A HN 0.169 nan 8.150 nan 0.000 0.443 74 V N 0.117 120.104 119.914 0.122 0.000 2.295 74 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 74 V C 2.569 178.753 176.094 0.150 0.000 1.049 74 V CA 2.098 64.472 62.300 0.124 0.000 1.024 74 V CB -0.686 31.283 31.823 0.244 0.000 0.648 74 V HN 0.577 nan 8.190 nan 0.000 0.447 75 L N -0.999 120.369 121.223 0.241 0.000 2.109 75 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 75 L C 2.315 179.305 176.870 0.200 0.000 1.086 75 L CA 1.317 56.307 54.840 0.250 0.000 0.760 75 L CB -0.443 41.830 42.059 0.357 0.000 0.910 75 L HN 0.260 nan 8.230 nan 0.000 0.437 76 I N -0.008 120.649 120.570 0.145 0.000 2.226 76 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 76 I C 2.299 178.418 176.117 0.004 0.000 1.100 76 I CA 1.159 62.450 61.300 -0.016 0.000 1.374 76 I CB -0.347 37.566 38.000 -0.146 0.000 1.057 76 I HN 0.359 nan 8.210 nan 0.000 0.413 77 N N 0.778 119.480 118.700 0.003 0.000 2.188 77 N HA -0.210 4.529 4.740 -0.002 0.000 0.184 77 N C 1.842 177.361 175.510 0.014 0.000 1.018 77 N CA 1.167 54.209 53.050 -0.013 0.000 0.858 77 N CB -0.095 38.365 38.487 -0.045 0.000 0.989 77 N HN 0.368 nan 8.380 nan 0.000 0.426 78 K N 1.052 121.477 120.400 0.042 0.000 2.025 78 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 78 K C 1.183 177.816 176.600 0.055 0.000 1.049 78 K CA 1.336 57.653 56.287 0.050 0.000 0.933 78 K CB 0.122 32.664 32.500 0.071 0.000 0.714 78 K HN -0.005 nan 8.250 nan 0.000 0.438 79 D N 0.657 121.101 120.400 0.073 0.000 2.104 79 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 79 D C 1.744 178.076 176.300 0.054 0.000 0.994 79 D CA 1.087 55.132 54.000 0.075 0.000 0.830 79 D CB -0.082 40.780 40.800 0.102 0.000 0.959 79 D HN 0.258 nan 8.370 nan 0.000 0.452 80 K N 0.751 121.174 120.400 0.038 0.000 2.032 80 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 80 K C 2.009 178.627 176.600 0.029 0.000 1.048 80 K CA 1.453 57.758 56.287 0.030 0.000 0.927 80 K CB -0.095 32.413 32.500 0.013 0.000 0.712 80 K HN 0.026 nan 8.250 nan 0.000 0.441 81 A N 0.750 123.583 122.820 0.023 0.000 1.972 81 A HA -0.050 4.268 4.320 -0.002 0.000 0.219 81 A C 2.133 179.733 177.584 0.026 0.000 1.169 81 A CA 1.730 53.779 52.037 0.019 0.000 0.635 81 A CB -0.508 18.500 19.000 0.013 0.000 0.810 81 A HN 0.486 nan 8.150 nan 0.000 0.446 82 A N -1.709 121.131 122.820 0.034 0.000 2.238 82 A HA 0.410 4.729 4.320 -0.002 0.000 0.208 82 A C 1.763 179.371 177.584 0.040 0.000 1.177 82 A CA 1.138 53.197 52.037 0.036 0.000 0.804 82 A CB -0.954 18.071 19.000 0.042 0.000 0.823 82 A HN 1.863 nan 8.150 nan 0.000 0.482 83 G N -0.646 108.179 108.800 0.042 0.000 2.160 83 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.251 83 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.251 83 G C 0.014 174.949 174.900 0.058 0.000 1.008 83 G CA 0.444 45.573 45.100 0.048 0.000 0.724 83 G HN 0.504 nan 8.290 nan 0.000 0.514 84 I N 1.378 121.987 120.570 0.064 0.000 2.331 84 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 84 I C 1.109 177.280 176.117 0.089 0.000 0.998 84 I CA -0.467 60.878 61.300 0.076 0.000 1.267 84 I CB 1.653 39.699 38.000 0.076 0.000 1.386 84 I HN 0.200 nan 8.210 nan 0.000 0.476 85 S N 5.813 121.577 115.700 0.108 0.000 2.560 85 S HA 0.150 4.619 4.470 -0.002 0.000 0.284 85 S C 1.084 175.741 174.600 0.095 0.000 1.327 85 S CA -0.377 57.904 58.200 0.136 0.000 1.055 85 S CB 0.519 63.836 63.200 0.194 0.000 0.868 85 S HN 0.570 nan 8.310 nan 0.000 0.506 86 L N 3.704 124.927 121.223 -0.000 0.000 2.622 86 L HA 0.064 4.403 4.340 -0.002 0.000 0.233 86 L C 0.498 177.157 176.870 -0.352 0.000 1.156 86 L CA 0.605 55.382 54.840 -0.106 0.000 0.866 86 L CB -0.507 41.503 42.059 -0.081 0.000 0.980 86 L HN 0.670 nan 8.230 nan 0.000 0.448 87 F N -1.477 118.578 119.950 0.174 0.000 2.682 87 F HA 0.179 4.705 4.527 -0.002 0.000 0.308 87 F C 1.001 176.851 175.800 0.083 0.000 1.093 87 F CA -1.112 56.955 58.000 0.110 0.000 1.244 87 F CB -0.068 38.951 39.000 0.031 0.000 1.052 87 F HN -0.055 nan 8.300 nan 0.000 0.573 88 D N 0.304 120.826 120.400 0.204 0.000 2.382 88 D HA 0.318 4.957 4.640 -0.002 0.000 0.240 88 D C 1.493 177.857 176.300 0.107 0.000 1.146 88 D CA 0.448 54.532 54.000 0.139 0.000 0.897 88 D CB 1.367 42.235 40.800 0.113 0.000 1.197 88 D HN 0.109 nan 8.370 nan 0.000 0.432 89 A N 3.014 125.881 122.820 0.078 0.000 2.125 89 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 89 A C 1.430 179.046 177.584 0.053 0.000 1.156 89 A CA 1.360 53.429 52.037 0.054 0.000 0.671 89 A CB -0.540 18.481 19.000 0.035 0.000 0.794 89 A HN 0.767 nan 8.150 nan 0.000 0.459 90 N N -0.642 118.095 118.700 0.062 0.000 2.280 90 N HA 0.086 4.825 4.740 -0.002 0.000 0.192 90 N C 0.262 175.816 175.510 0.074 0.000 1.109 90 N CA 0.223 53.309 53.050 0.058 0.000 0.855 90 N CB 0.388 38.907 38.487 0.052 0.000 0.974 90 N HN 0.247 nan 8.380 nan 0.000 0.482 91 S N 0.829 116.584 115.700 0.091 0.000 2.481 91 S HA 0.025 4.494 4.470 -0.002 0.000 0.282 91 S C 1.182 175.853 174.600 0.119 0.000 1.243 91 S CA -0.284 57.987 58.200 0.118 0.000 1.078 91 S CB 0.729 64.013 63.200 0.140 0.000 0.916 91 S HN 0.221 nan 8.310 nan 0.000 0.495 92 Q N 3.452 123.332 119.800 0.132 0.000 2.119 92 Q HA -0.078 4.261 4.340 -0.002 0.000 0.201 92 Q C 1.467 177.569 176.000 0.169 0.000 0.972 92 Q CA 1.463 57.340 55.803 0.123 0.000 0.847 92 Q CB -0.204 28.604 28.738 0.117 0.000 0.903 92 Q HN 0.968 nan 8.270 nan 0.000 0.433 93 F N 2.129 122.132 119.950 0.089 0.000 2.095 93 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 93 F C 2.202 178.044 175.800 0.070 0.000 1.104 93 F CA 1.813 59.877 58.000 0.107 0.000 1.232 93 F CB -0.161 38.883 39.000 0.073 0.000 0.987 93 F HN -0.156 nan 8.300 nan 0.000 0.475 94 K N 0.517 120.832 120.400 -0.143 0.000 2.063 94 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 94 K C 2.148 178.747 176.600 -0.002 0.000 1.048 94 K CA 1.808 58.001 56.287 -0.156 0.000 0.928 94 K CB -0.173 32.388 32.500 0.102 0.000 0.713 94 K HN 0.298 nan 8.250 nan 0.000 0.442 95 K N 0.015 120.429 120.400 0.023 0.000 2.026 95 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 95 K C 2.217 178.797 176.600 -0.032 0.000 1.048 95 K CA 1.383 57.689 56.287 0.032 0.000 0.929 95 K CB -0.201 32.309 32.500 0.017 0.000 0.713 95 K HN 0.227 nan 8.250 nan 0.000 0.439 96 A N 1.857 124.634 122.820 -0.071 0.000 1.902 96 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 96 A C 2.078 179.615 177.584 -0.079 0.000 1.181 96 A CA 1.691 53.651 52.037 -0.128 0.000 0.623 96 A CB -0.395 18.625 19.000 0.033 0.000 0.818 96 A HN 0.244 nan 8.150 nan 0.000 0.443 97 K N -1.431 118.865 120.400 -0.174 0.000 2.026 97 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 97 K C 1.587 177.932 176.600 -0.424 0.000 1.048 97 K CA 1.799 57.829 56.287 -0.429 0.000 0.929 97 K CB -0.323 31.468 32.500 -1.181 0.000 0.713 97 K HN 0.378 nan 8.250 nan 0.000 0.439 98 F N 0.650 120.532 119.950 -0.113 0.000 2.325 98 F HA 0.017 4.543 4.527 -0.002 0.000 0.299 98 F C 2.311 178.138 175.800 0.045 0.000 1.090 98 F CA 0.855 58.901 58.000 0.077 0.000 1.392 98 F CB -0.311 38.768 39.000 0.132 0.000 1.053 98 F HN 0.143 nan 8.300 nan 0.000 0.521 99 A N -0.673 122.185 122.820 0.063 0.000 1.898 99 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 99 A C 1.898 179.467 177.584 -0.026 0.000 1.181 99 A CA 1.461 53.467 52.037 -0.051 0.000 0.620 99 A CB -1.175 17.677 19.000 -0.246 0.000 0.819 99 A HN 0.361 nan 8.150 nan 0.000 0.442 100 Y N -1.558 118.764 120.300 0.036 0.000 2.200 100 Y HA -0.190 4.359 4.550 -0.002 0.000 0.290 100 Y C 2.363 178.443 175.900 0.301 0.000 1.137 100 Y CA 1.180 59.358 58.100 0.129 0.000 1.163 100 Y CB -0.952 37.517 38.460 0.014 0.000 0.988 100 Y HN 0.389 nan 8.280 nan 0.000 0.518 101 Y N -0.656 119.788 120.300 0.241 0.000 2.128 101 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 101 Y C 2.579 178.447 175.900 -0.053 0.000 1.154 101 Y CA 0.716 58.780 58.100 -0.060 0.000 1.149 101 Y CB -1.279 36.698 38.460 -0.805 0.000 0.976 101 Y HN 0.082 nan 8.280 nan 0.000 0.505 102 A N -0.142 122.805 122.820 0.211 0.000 1.877 102 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 102 A C 2.517 180.247 177.584 0.243 0.000 1.186 102 A CA 2.020 54.217 52.037 0.267 0.000 0.620 102 A CB -1.265 17.885 19.000 0.250 0.000 0.822 102 A HN 0.389 nan 8.150 nan 0.000 0.443 103 A N -1.409 121.556 122.820 0.242 0.000 1.858 103 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 103 A C 2.214 179.876 177.584 0.130 0.000 1.190 103 A CA 1.781 53.915 52.037 0.162 0.000 0.617 103 A CB -0.963 18.193 19.000 0.260 0.000 0.827 103 A HN 0.717 nan 8.150 nan 0.000 0.443 104 Y N -0.148 120.277 120.300 0.208 0.000 2.133 104 Y HA -0.218 4.331 4.550 -0.002 0.000 0.287 104 Y C 2.641 178.515 175.900 -0.045 0.000 1.134 104 Y CA 2.367 60.523 58.100 0.094 0.000 1.133 104 Y CB -0.206 38.380 38.460 0.210 0.000 0.987 104 Y HN 0.484 nan 8.280 nan 0.000 0.502 105 H N -1.305 118.023 119.070 0.429 0.000 2.399 105 H HA -0.006 4.549 4.556 -0.002 0.000 0.300 105 H C 1.337 176.813 175.328 0.246 0.000 1.048 105 H CA 1.339 57.606 56.048 0.365 0.000 1.370 105 H CB 0.013 30.092 29.762 0.529 0.000 1.428 105 H HN 0.409 nan 8.280 nan 0.000 0.534 106 D N 0.789 121.408 120.400 0.366 0.000 2.216 106 D HA -0.018 4.621 4.640 -0.002 0.000 0.208 106 D C 1.546 177.922 176.300 0.127 0.000 0.960 106 D CA 0.796 54.949 54.000 0.256 0.000 0.861 106 D CB 0.249 41.220 40.800 0.284 0.000 0.985 106 D HN 0.295 nan 8.370 nan 0.000 0.493 107 K N 0.363 120.809 120.400 0.078 0.000 2.353 107 K HA 0.076 4.395 4.320 -0.002 0.000 0.195 107 K C 0.002 176.554 176.600 -0.079 0.000 1.031 107 K CA -0.106 56.179 56.287 -0.004 0.000 1.079 107 K CB 0.845 33.330 32.500 -0.025 0.000 0.857 107 K HN -0.200 nan 8.250 nan 0.000 0.535 108 K N 0.978 121.311 120.400 -0.111 0.000 3.088 108 K HA -0.195 4.124 4.320 -0.002 0.000 0.273 108 K C -0.294 176.134 176.600 -0.288 0.000 1.111 108 K CA 0.787 56.946 56.287 -0.214 0.000 0.803 108 K CB -2.006 30.413 32.500 -0.135 0.000 1.226 108 K HN 0.333 nan 8.250 nan 0.000 0.485 109 E N 1.201 121.180 120.200 -0.369 0.000 2.376 109 E HA 0.056 4.405 4.350 -0.002 0.000 0.266 109 E C 0.807 177.002 176.600 -0.675 0.000 1.009 109 E CA 0.199 56.230 56.400 -0.614 0.000 0.902 109 E CB 0.570 29.718 29.700 -0.921 0.000 0.972 109 E HN 0.081 nan 8.360 nan 0.000 0.439 110 R N 4.157 124.413 120.500 -0.406 0.000 2.531 110 R HA 0.062 4.401 4.340 -0.002 0.000 0.316 110 R C -0.307 176.305 176.300 0.521 0.000 0.955 110 R CA -0.033 56.135 56.100 0.115 0.000 1.120 110 R CB 0.115 30.484 30.300 0.115 0.000 1.361 110 R HN 0.786 nan 8.270 nan 0.000 0.534 111 W N 1.680 123.115 121.300 0.225 0.000 6.351 111 W HA -0.284 4.375 4.660 -0.002 0.000 0.403 111 W C -0.046 176.628 176.519 0.258 0.000 1.540 111 W CA 0.857 58.325 57.345 0.205 0.000 1.055 111 W CB -2.626 26.912 29.460 0.130 0.000 2.721 111 W HN 0.182 nan 8.180 nan 0.000 1.542 112 S N -1.159 114.731 115.700 0.317 0.000 3.635 112 S HA -0.241 4.228 4.470 -0.002 0.000 0.328 112 S C 0.441 175.181 174.600 0.234 0.000 1.135 112 S CA 1.452 59.791 58.200 0.231 0.000 0.942 112 S CB -1.105 62.216 63.200 0.201 0.000 0.930 112 S HN 0.517 nan 8.310 nan 0.000 0.512 113 D N -0.976 119.589 120.400 0.276 0.000 2.689 113 D HA -0.210 4.429 4.640 -0.002 0.000 0.237 113 D C 1.024 177.314 176.300 -0.018 0.000 1.148 113 D CA 1.683 55.767 54.000 0.140 0.000 0.656 113 D CB -1.635 39.215 40.800 0.084 0.000 1.050 113 D HN 1.381 nan 8.370 nan 0.000 0.426 114 G N -0.109 108.603 108.800 -0.146 0.000 2.232 114 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.226 114 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.226 114 G C 0.915 175.777 174.900 -0.063 0.000 0.996 114 G CA 0.457 45.249 45.100 -0.514 0.000 0.626 114 G HN 0.440 nan 8.290 nan 0.000 0.509 115 K N 0.096 120.564 120.400 0.113 0.000 2.444 115 K HA 0.157 4.476 4.320 -0.002 0.000 0.193 115 K C 0.150 176.861 176.600 0.185 0.000 1.024 115 K CA 0.556 56.916 56.287 0.121 0.000 1.077 115 K CB 0.292 32.844 32.500 0.088 0.000 0.833 115 K HN 0.206 nan 8.250 nan 0.000 0.517 116 D N 0.380 120.971 120.400 0.318 0.000 2.739 116 D HA 0.102 4.741 4.640 -0.002 0.000 0.335 116 D C -1.951 174.467 176.300 0.196 0.000 1.216 116 D CA -2.085 52.062 54.000 0.245 0.000 0.808 116 D CB 0.963 41.908 40.800 0.241 0.000 1.121 116 D HN -0.111 nan 8.370 nan 0.000 0.499 117 P HA -0.130 nan 4.420 nan 0.000 0.218 117 P C 1.302 178.577 177.300 -0.042 0.000 1.148 117 P CA 0.722 63.869 63.100 0.079 0.000 0.822 117 P CB 0.369 32.155 31.700 0.143 0.000 0.784 118 A N 0.808 123.634 122.820 0.009 0.000 1.908 118 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 118 A C 2.516 180.068 177.584 -0.052 0.000 1.181 118 A CA 2.337 54.366 52.037 -0.013 0.000 0.627 118 A CB -1.529 17.483 19.000 0.021 0.000 0.818 118 A HN 0.248 nan 8.150 nan 0.000 0.445 119 A N -1.383 121.430 122.820 -0.011 0.000 1.898 119 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 119 A C 2.059 179.556 177.584 -0.144 0.000 1.181 119 A CA 1.530 53.595 52.037 0.046 0.000 0.620 119 A CB -0.690 18.451 19.000 0.234 0.000 0.819 119 A HN 0.666 nan 8.150 nan 0.000 0.442 120 F N 0.650 120.173 119.950 -0.712 0.000 2.102 120 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 120 F C 1.973 177.354 175.800 -0.697 0.000 1.105 120 F CA 1.838 59.008 58.000 -1.383 0.000 1.239 120 F CB -0.232 37.554 39.000 -2.023 0.000 0.991 120 F HN 0.174 nan 8.300 nan 0.000 0.474 121 I N 0.445 120.783 120.570 -0.387 0.000 2.208 121 I HA -0.345 3.824 4.170 -0.002 0.000 0.245 121 I C 2.535 178.413 176.117 -0.399 0.000 1.097 121 I CA 1.744 62.808 61.300 -0.393 0.000 1.363 121 I CB -0.600 37.211 38.000 -0.317 0.000 1.051 121 I HN 0.140 nan 8.210 nan 0.000 0.413 122 K N 0.577 120.809 120.400 -0.280 0.000 2.063 122 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 122 K C 2.056 178.511 176.600 -0.243 0.000 1.048 122 K CA 2.053 58.218 56.287 -0.204 0.000 0.928 122 K CB -0.128 32.312 32.500 -0.100 0.000 0.713 122 K HN 0.243 nan 8.250 nan 0.000 0.442 123 T N -0.139 114.246 114.554 -0.281 0.000 2.684 123 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 123 T C 1.729 176.083 174.700 -0.577 0.000 1.036 123 T CA 1.608 63.521 62.100 -0.312 0.000 1.148 123 T CB -0.570 68.201 68.868 -0.162 0.000 0.863 123 T HN 0.564 nan 8.240 nan 0.000 0.436 124 G N 0.909 109.192 108.800 -0.862 0.000 2.394 124 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.214 124 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.214 124 G C 1.526 176.176 174.900 -0.418 0.000 1.176 124 G CA 0.258 44.833 45.100 -0.875 0.000 0.786 124 G HN 0.423 nan 8.290 nan 0.000 0.533 125 L N 0.461 121.473 121.223 -0.352 0.000 2.056 125 L HA -0.046 4.293 4.340 -0.002 0.000 0.207 125 L C 2.511 179.286 176.870 -0.158 0.000 1.078 125 L CA 1.144 55.844 54.840 -0.233 0.000 0.749 125 L CB -0.456 41.455 42.059 -0.246 0.000 0.901 125 L HN 0.091 nan 8.230 nan 0.000 0.433 126 D N 0.456 120.757 120.400 -0.166 0.000 2.123 126 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 126 D C 2.232 178.471 176.300 -0.102 0.000 0.992 126 D CA 1.543 55.476 54.000 -0.111 0.000 0.833 126 D CB -0.052 40.688 40.800 -0.100 0.000 0.954 126 D HN 0.291 nan 8.370 nan 0.000 0.455 127 A N 0.727 123.460 122.820 -0.144 0.000 1.933 127 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 127 A C 2.233 179.773 177.584 -0.072 0.000 1.175 127 A CA 2.072 54.042 52.037 -0.113 0.000 0.628 127 A CB -0.578 18.323 19.000 -0.164 0.000 0.814 127 A HN 0.239 nan 8.150 nan 0.000 0.444 128 A N -1.819 120.953 122.820 -0.079 0.000 2.119 128 A HA 0.384 4.702 4.320 -0.002 0.000 0.216 128 A C 1.860 179.438 177.584 -0.009 0.000 1.152 128 A CA 1.321 53.343 52.037 -0.026 0.000 0.708 128 A CB -0.911 18.082 19.000 -0.010 0.000 0.805 128 A HN 1.950 nan 8.150 nan 0.000 0.460 129 G N -1.395 107.390 108.800 -0.026 0.000 2.182 129 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.248 129 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.248 129 G C 0.002 174.901 174.900 -0.001 0.000 1.042 129 G CA 0.506 45.599 45.100 -0.011 0.000 0.775 129 G HN 0.753 nan 8.290 nan 0.000 0.501 130 M N 1.618 121.213 119.600 -0.007 0.000 2.364 130 M HA 0.624 5.103 4.480 -0.002 0.000 0.334 130 M C 0.839 177.143 176.300 0.007 0.000 1.107 130 M CA -0.347 54.962 55.300 0.015 0.000 0.988 130 M CB 1.454 34.077 32.600 0.039 0.000 1.673 130 M HN 0.624 nan 8.290 nan 0.000 0.441 131 S N 2.597 118.314 115.700 0.028 0.000 2.603 131 S HA 0.113 4.582 4.470 -0.002 0.000 0.268 131 S C 0.605 175.245 174.600 0.067 0.000 1.317 131 S CA -0.438 57.780 58.200 0.030 0.000 1.012 131 S CB 1.506 64.723 63.200 0.030 0.000 0.926 131 S HN 0.883 nan 8.310 nan 0.000 0.539 132 Q N 2.127 121.962 119.800 0.059 0.000 2.112 132 Q HA -0.107 4.232 4.340 -0.002 0.000 0.206 132 Q C 2.198 178.289 176.000 0.152 0.000 0.987 132 Q CA 2.496 58.370 55.803 0.117 0.000 0.858 132 Q CB -1.131 27.650 28.738 0.072 0.000 0.905 132 Q HN 0.969 nan 8.270 nan 0.000 0.420 133 A N 0.296 123.165 122.820 0.081 0.000 1.877 133 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 133 A C 1.856 179.466 177.584 0.044 0.000 1.186 133 A CA 1.879 53.946 52.037 0.049 0.000 0.620 133 A CB -0.838 18.178 19.000 0.027 0.000 0.822 133 A HN 0.479 nan 8.150 nan 0.000 0.443 134 D N -1.174 119.264 120.400 0.063 0.000 2.144 134 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 134 D C 1.588 177.937 176.300 0.081 0.000 0.984 134 D CA 1.267 55.301 54.000 0.057 0.000 0.834 134 D CB -0.446 40.391 40.800 0.061 0.000 0.955 134 D HN 0.478 nan 8.370 nan 0.000 0.465 135 F N 2.073 122.013 119.950 -0.016 0.000 2.075 135 F HA -0.162 4.364 4.527 -0.002 0.000 0.297 135 F C 2.066 177.852 175.800 -0.025 0.000 1.113 135 F CA 1.333 59.322 58.000 -0.019 0.000 1.218 135 F CB -0.064 38.921 39.000 -0.024 0.000 0.984 135 F HN -0.204 nan 8.300 nan 0.000 0.472 136 E N 0.706 120.746 120.200 -0.268 0.000 2.110 136 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 136 E C 2.411 178.850 176.600 -0.269 0.000 0.988 136 E CA 1.199 57.378 56.400 -0.368 0.000 0.804 136 E CB -0.790 28.835 29.700 -0.124 0.000 0.745 136 E HN 0.522 nan 8.360 nan 0.000 0.458 137 A N 1.284 124.013 122.820 -0.152 0.000 1.898 137 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 137 A C 2.393 179.899 177.584 -0.131 0.000 1.181 137 A CA 1.869 53.839 52.037 -0.112 0.000 0.620 137 A CB -0.468 18.496 19.000 -0.059 0.000 0.819 137 A HN 0.260 nan 8.150 nan 0.000 0.442 138 A N -0.683 122.055 122.820 -0.137 0.000 1.969 138 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 138 A C 2.039 179.517 177.584 -0.176 0.000 1.169 138 A CA 1.552 53.519 52.037 -0.117 0.000 0.635 138 A CB -0.529 18.440 19.000 -0.052 0.000 0.810 138 A HN 0.587 nan 8.150 nan 0.000 0.445 139 L N -0.050 120.989 121.223 -0.308 0.000 2.127 139 L HA -0.120 4.219 4.340 -0.002 0.000 0.211 139 L C 1.980 178.718 176.870 -0.219 0.000 1.089 139 L CA 1.986 56.627 54.840 -0.332 0.000 0.757 139 L CB -0.436 41.286 42.059 -0.562 0.000 0.899 139 L HN 0.346 nan 8.230 nan 0.000 0.434 140 K N -0.331 119.957 120.400 -0.187 0.000 2.366 140 K HA -0.022 4.297 4.320 -0.002 0.000 0.198 140 K C 0.315 176.847 176.600 -0.112 0.000 1.044 140 K CA 0.055 56.261 56.287 -0.136 0.000 0.973 140 K CB -0.055 32.375 32.500 -0.116 0.000 0.767 140 K HN 0.454 nan 8.250 nan 0.000 0.475 141 E N 1.792 121.925 120.200 -0.112 0.000 2.414 141 E HA -0.052 4.297 4.350 -0.002 0.000 0.263 141 E C -1.720 174.821 176.600 -0.098 0.000 1.000 141 E CA -1.354 54.990 56.400 -0.092 0.000 0.914 141 E CB 0.560 30.210 29.700 -0.084 0.000 0.948 141 E HN -0.002 nan 8.360 nan 0.000 0.444 142 P HA -0.252 nan 4.420 nan 0.000 0.216 142 P C 0.968 178.207 177.300 -0.101 0.000 1.150 142 P CA 1.427 64.475 63.100 -0.086 0.000 0.837 142 P CB 0.159 31.819 31.700 -0.067 0.000 0.786 143 A N -0.159 122.603 122.820 -0.096 0.000 1.902 143 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 143 A C 2.476 179.966 177.584 -0.157 0.000 1.181 143 A CA 1.901 53.873 52.037 -0.109 0.000 0.623 143 A CB -1.603 17.346 19.000 -0.085 0.000 0.818 143 A HN 0.085 nan 8.150 nan 0.000 0.443 144 V N -0.206 119.614 119.914 -0.156 0.000 2.379 144 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 144 V C 2.677 178.626 176.094 -0.243 0.000 1.044 144 V CA 1.844 64.023 62.300 -0.201 0.000 1.036 144 V CB -0.684 31.044 31.823 -0.159 0.000 0.664 144 V HN 0.519 nan 8.190 nan 0.000 0.453 145 Q N -0.172 119.514 119.800 -0.190 0.000 2.124 145 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 145 Q C 2.234 178.112 176.000 -0.203 0.000 0.977 145 Q CA 1.665 57.360 55.803 -0.181 0.000 0.850 145 Q CB -0.280 28.377 28.738 -0.135 0.000 0.901 145 Q HN 0.723 nan 8.270 nan 0.000 0.429 146 E N 0.277 120.361 120.200 -0.193 0.000 2.077 146 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 146 E C 1.798 178.221 176.600 -0.294 0.000 0.989 146 E CA 1.803 58.088 56.400 -0.191 0.000 0.800 146 E CB -0.173 29.440 29.700 -0.145 0.000 0.746 146 E HN 0.238 nan 8.360 nan 0.000 0.452 147 T N 0.936 115.243 114.554 -0.411 0.000 2.684 147 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 147 T C 1.839 175.946 174.700 -0.988 0.000 1.036 147 T CA 1.528 63.183 62.100 -0.742 0.000 1.148 147 T CB -0.347 68.027 68.868 -0.823 0.000 0.863 147 T HN 0.137 nan 8.240 nan 0.000 0.436 148 L N 0.627 121.440 121.223 -0.683 0.000 2.079 148 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 148 L C 2.752 179.477 176.870 -0.242 0.000 1.081 148 L CA 1.350 55.930 54.840 -0.433 0.000 0.752 148 L CB -0.481 41.431 42.059 -0.245 0.000 0.896 148 L HN 0.268 nan 8.230 nan 0.000 0.433 149 E N 0.764 120.828 120.200 -0.227 0.000 2.051 149 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 149 E C 2.119 178.656 176.600 -0.105 0.000 0.991 149 E CA 1.464 57.786 56.400 -0.131 0.000 0.799 149 E CB 0.039 29.671 29.700 -0.113 0.000 0.748 149 E HN 0.237 nan 8.360 nan 0.000 0.449 150 K N -0.567 119.722 120.400 -0.186 0.000 2.063 150 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 150 K C 1.705 178.253 176.600 -0.086 0.000 1.048 150 K CA 1.341 57.559 56.287 -0.114 0.000 0.928 150 K CB -0.301 32.095 32.500 -0.174 0.000 0.713 150 K HN 0.305 nan 8.250 nan 0.000 0.442 151 W N 1.885 122.896 121.300 -0.482 0.000 2.721 151 W HA -0.038 4.621 4.660 -0.002 0.000 0.245 151 W C 1.408 177.867 176.519 -0.101 0.000 1.276 151 W CA 0.215 57.282 57.345 -0.464 0.000 1.342 151 W CB -0.278 28.958 29.460 -0.374 0.000 1.135 151 W HN -0.018 nan 8.180 nan 0.000 0.654 152 K N 0.254 120.739 120.400 0.142 0.000 2.280 152 K HA -0.062 4.256 4.320 -0.002 0.000 0.202 152 K C 1.957 178.650 176.600 0.156 0.000 1.047 152 K CA 1.172 57.527 56.287 0.113 0.000 0.942 152 K CB -0.738 31.790 32.500 0.046 0.000 0.739 152 K HN 0.115 nan 8.250 nan 0.000 0.457 153 A N 0.869 123.820 122.820 0.218 0.000 2.168 153 A HA -0.053 4.266 4.320 -0.002 0.000 0.215 153 A C 2.180 179.908 177.584 0.241 0.000 1.152 153 A CA 1.112 53.291 52.037 0.237 0.000 0.716 153 A CB -0.303 18.875 19.000 0.297 0.000 0.794 153 A HN 0.172 nan 8.150 nan 0.000 0.465 154 S N -1.413 114.449 115.700 0.270 0.000 2.399 154 S HA -0.182 4.287 4.470 -0.002 0.000 0.231 154 S C 1.719 176.388 174.600 0.115 0.000 1.022 154 S CA 1.420 59.727 58.200 0.179 0.000 0.983 154 S CB -0.527 62.740 63.200 0.111 0.000 0.803 154 S HN 0.764 nan 8.310 nan 0.000 0.480 155 Y N 2.537 122.849 120.300 0.019 0.000 2.145 155 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 155 Y C 1.897 177.794 175.900 -0.006 0.000 1.145 155 Y CA 1.820 59.915 58.100 -0.007 0.000 1.148 155 Y CB -0.283 38.175 38.460 -0.004 0.000 0.981 155 Y HN 0.154 nan 8.280 nan 0.000 0.507 156 D N -0.826 119.690 120.400 0.193 0.000 2.183 156 D HA -0.133 4.506 4.640 -0.002 0.000 0.203 156 D C 2.348 178.646 176.300 -0.004 0.000 0.969 156 D CA 1.220 55.275 54.000 0.092 0.000 0.842 156 D CB -0.198 40.677 40.800 0.126 0.000 0.957 156 D HN 0.306 nan 8.370 nan 0.000 0.484 157 V N 1.367 121.281 119.914 -0.000 0.000 2.358 157 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 157 V C 2.491 178.539 176.094 -0.076 0.000 1.047 157 V CA 1.636 63.911 62.300 -0.041 0.000 1.035 157 V CB -0.682 31.115 31.823 -0.043 0.000 0.658 157 V HN 0.166 nan 8.190 nan 0.000 0.452 158 A N -0.455 122.305 122.820 -0.101 0.000 2.070 158 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 158 A C 2.227 179.722 177.584 -0.149 0.000 1.159 158 A CA 1.562 53.519 52.037 -0.133 0.000 0.656 158 A CB -0.432 18.466 19.000 -0.169 0.000 0.800 158 A HN 0.555 nan 8.150 nan 0.000 0.453 159 K N -0.545 119.754 120.400 -0.168 0.000 2.147 159 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 159 K C 1.569 178.125 176.600 -0.073 0.000 1.049 159 K CA 1.383 57.584 56.287 -0.145 0.000 0.936 159 K CB -0.320 32.104 32.500 -0.126 0.000 0.722 159 K HN 0.565 nan 8.250 nan 0.000 0.446 160 I N 0.789 121.327 120.570 -0.053 0.000 2.193 160 I HA -0.269 3.900 4.170 -0.002 0.000 0.240 160 I C 1.353 177.490 176.117 0.034 0.000 1.084 160 I CA 1.345 62.639 61.300 -0.011 0.000 1.365 160 I CB 0.074 38.054 38.000 -0.034 0.000 1.064 160 I HN 0.187 nan 8.210 nan 0.000 0.410 161 Q N -0.213 119.598 119.800 0.018 0.000 2.013 161 Q HA 0.480 4.819 4.340 -0.002 0.000 0.233 161 Q C 0.210 176.219 176.000 0.014 0.000 0.834 161 Q CA -0.004 55.840 55.803 0.068 0.000 1.040 161 Q CB 0.334 29.192 28.738 0.200 0.000 1.248 161 Q HN 0.304 nan 8.270 nan 0.000 0.425 162 G N 0.247 109.026 108.800 -0.035 0.000 2.642 162 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.231 162 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.231 162 G C -0.332 174.534 174.900 -0.056 0.000 1.338 162 G CA -0.290 44.774 45.100 -0.060 0.000 0.883 162 G HN 1.081 nan 8.290 nan 0.000 0.570 163 V N -2.331 117.554 119.914 -0.048 0.000 2.815 163 V HA 0.881 5.000 4.120 -0.002 0.000 0.314 163 V C -1.944 174.170 176.094 0.033 0.000 1.064 163 V CA -1.534 60.749 62.300 -0.027 0.000 0.952 163 V CB 1.904 33.710 31.823 -0.029 0.000 1.020 163 V HN 0.971 nan 8.190 nan 0.000 0.439 164 P HA 0.461 nan 4.420 nan 0.000 0.274 164 P C -0.717 176.489 177.300 -0.157 0.000 1.237 164 P CA -0.139 62.906 63.100 -0.091 0.000 0.793 164 P CB 1.395 32.990 31.700 -0.176 0.000 0.977 165 A N 2.550 125.232 122.820 -0.230 0.000 2.409 165 A HA 0.488 4.807 4.320 -0.002 0.000 0.300 165 A C -1.231 176.222 177.584 -0.217 0.000 1.273 165 A CA -0.569 51.372 52.037 -0.159 0.000 0.774 165 A CB 0.057 18.987 19.000 -0.117 0.000 1.144 165 A HN 0.404 nan 8.150 nan 0.000 0.472 166 Y N 1.611 121.885 120.300 -0.043 0.000 2.350 166 Y HA 0.452 5.001 4.550 -0.001 0.000 0.340 166 Y C 0.246 176.114 175.900 -0.054 0.000 1.006 166 Y CA -0.199 57.886 58.100 -0.025 0.000 1.166 166 Y CB 1.455 39.913 38.460 -0.004 0.000 1.168 166 Y HN 0.366 nan 8.280 nan 0.000 0.502 167 V N 4.888 124.833 119.914 0.052 0.000 2.487 167 V HA 0.394 4.513 4.120 -0.002 0.000 0.298 167 V C -0.541 175.560 176.094 0.012 0.000 1.028 167 V CA -1.032 61.261 62.300 -0.011 0.000 0.860 167 V CB 1.793 33.546 31.823 -0.116 0.000 0.991 167 V HN 0.453 nan 8.190 nan 0.000 0.427 168 V N 5.034 124.979 119.914 0.051 0.000 2.394 168 V HA 0.416 4.535 4.120 -0.002 0.000 0.282 168 V C 0.604 176.753 176.094 0.092 0.000 1.031 168 V CA -0.560 61.782 62.300 0.070 0.000 0.881 168 V CB 1.093 32.951 31.823 0.057 0.000 0.982 168 V HN 1.012 nan 8.190 nan 0.000 0.451 169 N N 3.872 122.600 118.700 0.048 0.000 2.714 169 N HA -0.225 4.514 4.740 -0.002 0.000 0.250 169 N C 1.256 176.752 175.510 -0.023 0.000 1.117 169 N CA 1.615 54.686 53.050 0.035 0.000 0.719 169 N CB -1.266 37.274 38.487 0.088 0.000 1.081 169 N HN 1.490 nan 8.380 nan 0.000 0.557 170 G N -1.213 107.547 108.800 -0.066 0.000 2.189 170 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.267 170 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.267 170 G C 0.936 175.749 174.900 -0.146 0.000 0.975 170 G CA 1.248 46.281 45.100 -0.111 0.000 0.644 170 G HN 0.575 nan 8.290 nan 0.000 0.537 171 K N -1.634 118.643 120.400 -0.204 0.000 2.403 171 K HA 0.260 4.579 4.320 -0.002 0.000 0.199 171 K C -0.129 176.172 176.600 -0.499 0.000 1.199 171 K CA 0.183 56.217 56.287 -0.422 0.000 0.924 171 K CB 0.750 32.838 32.500 -0.686 0.000 1.137 171 K HN 0.309 nan 8.250 nan 0.000 0.510 172 Y N 1.783 122.058 120.300 -0.042 0.000 2.369 172 Y HA 0.297 4.846 4.550 -0.002 0.000 0.337 172 Y C -0.504 175.370 175.900 -0.044 0.000 0.961 172 Y CA -1.290 56.792 58.100 -0.030 0.000 1.186 172 Y CB 0.973 39.361 38.460 -0.121 0.000 1.139 172 Y HN -0.079 nan 8.280 nan 0.000 0.494 173 L N 5.395 126.659 121.223 0.069 0.000 2.260 173 L HA 0.512 4.851 4.340 -0.002 0.000 0.289 173 L C -0.535 176.304 176.870 -0.052 0.000 1.057 173 L CA -0.419 54.401 54.840 -0.034 0.000 0.811 173 L CB 0.047 42.027 42.059 -0.132 0.000 1.184 173 L HN 0.510 nan 8.230 nan 0.000 0.429 174 I N 5.267 125.837 120.570 0.000 0.000 2.634 174 I HA 0.032 4.201 4.170 -0.002 0.000 0.284 174 I C -0.509 175.583 176.117 -0.042 0.000 1.124 174 I CA -0.159 61.155 61.300 0.023 0.000 1.417 174 I CB 0.290 38.309 38.000 0.033 0.000 1.396 174 I HN 0.487 nan 8.210 nan 0.000 0.571 175 Y N 5.020 125.380 120.300 0.100 0.000 2.480 175 Y HA 0.019 4.568 4.550 -0.002 0.000 0.341 175 Y C 1.771 177.706 175.900 0.057 0.000 1.031 175 Y CA 0.007 58.149 58.100 0.070 0.000 1.295 175 Y CB 0.516 39.013 38.460 0.060 0.000 1.162 175 Y HN 0.611 nan 8.280 nan 0.000 0.523 176 T N 2.434 117.094 114.554 0.176 0.000 2.699 176 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 176 T C 1.839 176.611 174.700 0.119 0.000 1.036 176 T CA 1.953 64.082 62.100 0.049 0.000 1.147 176 T CB -0.070 68.762 68.868 -0.060 0.000 0.862 176 T HN 0.686 nan 8.240 nan 0.000 0.446 177 K N 1.705 122.222 120.400 0.196 0.000 2.360 177 K HA -0.015 4.304 4.320 -0.002 0.000 0.201 177 K C 2.227 178.929 176.600 0.170 0.000 1.046 177 K CA 1.496 57.906 56.287 0.205 0.000 0.945 177 K CB -0.246 32.351 32.500 0.163 0.000 0.750 177 K HN 0.433 nan 8.250 nan 0.000 0.464 178 S N 0.799 116.602 115.700 0.171 0.000 2.528 178 S HA 0.100 4.569 4.470 -0.002 0.000 0.219 178 S C 0.861 175.548 174.600 0.145 0.000 0.985 178 S CA -0.519 57.773 58.200 0.154 0.000 0.914 178 S CB -0.466 62.846 63.200 0.187 0.000 0.776 178 S HN 0.250 nan 8.310 nan 0.000 0.526 179 I N 2.613 123.271 120.570 0.146 0.000 2.505 179 I HA 0.156 4.325 4.170 -0.002 0.000 0.287 179 I C 1.009 177.206 176.117 0.132 0.000 1.104 179 I CA -0.212 61.164 61.300 0.127 0.000 1.387 179 I CB 0.698 38.783 38.000 0.141 0.000 1.404 179 I HN 0.124 nan 8.210 nan 0.000 0.528 180 K N 3.892 124.346 120.400 0.090 0.000 2.425 180 K HA 0.219 4.538 4.320 -0.002 0.000 0.201 180 K C 0.162 176.779 176.600 0.027 0.000 1.128 180 K CA 0.268 56.591 56.287 0.060 0.000 1.000 180 K CB 0.774 33.312 32.500 0.064 0.000 0.961 180 K HN 0.723 nan 8.250 nan 0.000 0.555 181 S N -1.134 114.582 115.700 0.026 0.000 2.587 181 S HA 0.408 4.877 4.470 -0.002 0.000 0.269 181 S C 0.835 175.425 174.600 -0.017 0.000 1.154 181 S CA -0.803 57.396 58.200 -0.002 0.000 0.824 181 S CB 0.632 63.834 63.200 0.004 0.000 1.118 181 S HN -0.068 nan 8.310 nan 0.000 0.462 182 I N 1.218 121.765 120.570 -0.038 0.000 2.163 182 I HA -0.181 3.988 4.170 -0.002 0.000 0.243 182 I C 2.589 178.679 176.117 -0.045 0.000 1.085 182 I CA 1.954 63.219 61.300 -0.058 0.000 1.347 182 I CB -0.259 37.700 38.000 -0.068 0.000 1.044 182 I HN 0.892 nan 8.210 nan 0.000 0.408 183 D N 1.078 121.465 120.400 -0.022 0.000 2.104 183 D HA -0.209 4.430 4.640 -0.002 0.000 0.194 183 D C 2.192 178.510 176.300 0.029 0.000 0.994 183 D CA 1.753 55.752 54.000 -0.003 0.000 0.830 183 D CB 0.201 41.004 40.800 0.005 0.000 0.959 183 D HN 0.347 nan 8.370 nan 0.000 0.452 184 A N 0.977 123.834 122.820 0.061 0.000 1.933 184 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 184 A C 2.341 179.956 177.584 0.050 0.000 1.175 184 A CA 1.509 53.642 52.037 0.160 0.000 0.628 184 A CB -0.648 18.470 19.000 0.197 0.000 0.814 184 A HN 0.395 nan 8.150 nan 0.000 0.444 185 M N -0.519 119.055 119.600 -0.043 0.000 2.132 185 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 185 M C 2.255 178.454 176.300 -0.170 0.000 1.065 185 M CA 1.508 56.717 55.300 -0.151 0.000 1.122 185 M CB -0.212 32.289 32.600 -0.164 0.000 1.365 185 M HN 0.416 nan 8.290 nan 0.000 0.411 186 A N 0.420 123.176 122.820 -0.107 0.000 1.902 186 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 186 A C 1.593 179.132 177.584 -0.075 0.000 1.181 186 A CA 2.142 54.126 52.037 -0.089 0.000 0.623 186 A CB -0.956 18.007 19.000 -0.062 0.000 0.818 186 A HN 0.537 nan 8.150 nan 0.000 0.443 187 D N -0.409 119.979 120.400 -0.019 0.000 2.104 187 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 187 D C 1.823 178.086 176.300 -0.062 0.000 0.994 187 D CA 1.424 55.461 54.000 0.062 0.000 0.830 187 D CB -0.444 40.516 40.800 0.267 0.000 0.959 187 D HN 0.349 nan 8.370 nan 0.000 0.452 188 L N 0.652 121.626 121.223 -0.416 0.000 2.017 188 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 188 L C 2.090 178.701 176.870 -0.433 0.000 1.073 188 L CA 1.367 55.700 54.840 -0.845 0.000 0.745 188 L CB -0.575 40.776 42.059 -1.180 0.000 0.894 188 L HN 0.024 nan 8.230 nan 0.000 0.432 189 I N -0.578 119.819 120.570 -0.288 0.000 2.208 189 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 189 I C 2.615 178.640 176.117 -0.154 0.000 1.097 189 I CA 1.373 62.559 61.300 -0.190 0.000 1.363 189 I CB -0.349 37.581 38.000 -0.116 0.000 1.051 189 I HN 0.273 nan 8.210 nan 0.000 0.413 190 R N 0.282 120.711 120.500 -0.119 0.000 2.092 190 R HA -0.197 4.142 4.340 -0.002 0.000 0.231 190 R C 2.195 178.438 176.300 -0.096 0.000 1.119 190 R CA 1.438 57.491 56.100 -0.078 0.000 0.970 190 R CB -0.413 29.863 30.300 -0.040 0.000 0.864 190 R HN 0.474 nan 8.270 nan 0.000 0.440 191 E N 1.354 121.485 120.200 -0.116 0.000 2.051 191 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 191 E C 2.000 178.450 176.600 -0.251 0.000 0.991 191 E CA 0.989 57.314 56.400 -0.125 0.000 0.799 191 E CB 0.003 29.670 29.700 -0.054 0.000 0.748 191 E HN 0.263 nan 8.360 nan 0.000 0.449 192 L N 0.306 121.308 121.223 -0.370 0.000 2.083 192 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 192 L C 2.581 179.237 176.870 -0.357 0.000 1.083 192 L CA 0.967 55.467 54.840 -0.565 0.000 0.752 192 L CB -0.369 41.352 42.059 -0.563 0.000 0.899 192 L HN 0.216 nan 8.230 nan 0.000 0.433 193 A N -0.375 122.337 122.820 -0.180 0.000 2.119 193 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 193 A C 2.362 179.911 177.584 -0.058 0.000 1.153 193 A CA 1.322 53.315 52.037 -0.073 0.000 0.692 193 A CB -0.370 18.606 19.000 -0.040 0.000 0.799 193 A HN 0.485 nan 8.150 nan 0.000 0.458 194 S N -0.733 114.913 115.700 -0.091 0.000 2.593 194 S HA 0.156 4.625 4.470 -0.002 0.000 0.217 194 S C 0.778 175.344 174.600 -0.056 0.000 0.966 194 S CA -0.239 57.926 58.200 -0.058 0.000 0.914 194 S CB -0.069 63.100 63.200 -0.052 0.000 0.776 194 S HN 0.499 nan 8.310 nan 0.000 0.523 195 K N 0.000 120.342 120.400 -0.097 0.000 2.780 195 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 195 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 195 K CB 0.000 32.385 32.500 -0.191 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543