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 2hgu_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPLDVALKRK YYEEVRPELI RRFGYQNVWE VPRLEKVVIN QGLGEAKEDA DATA SEQUENCE RILEKAAQEL ALITGQKPAV TRAKKSISNF KLRKGMPIGL RVTLRRDRMW DATA SEQUENCE IFLEKLLNVA LPRIRDFRGL NPNSFDGRGN YNLGLREQLI FPEITYDMVD DATA SEQUENCE ALRGMDIAVV TTAETDEEAR ALLELLGFPF RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA -0.074 nan 4.420 nan 0.000 0.229 2 P C 1.517 178.813 177.300 -0.006 0.000 1.150 2 P CA 1.071 64.174 63.100 0.004 0.000 0.765 2 P CB -0.103 31.600 31.700 0.005 0.000 0.783 3 L N 0.320 121.537 121.223 -0.010 0.000 1.994 3 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 3 L C 2.123 178.973 176.870 -0.033 0.000 1.071 3 L CA 1.834 56.662 54.840 -0.020 0.000 0.745 3 L CB -0.645 41.408 42.059 -0.011 0.000 0.892 3 L HN -0.049 nan 8.230 nan 0.000 0.431 4 D N -0.856 119.536 120.400 -0.014 0.000 2.178 4 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 4 D C 2.189 178.480 176.300 -0.016 0.000 0.980 4 D CA 1.160 55.155 54.000 -0.009 0.000 0.842 4 D CB 0.017 40.831 40.800 0.023 0.000 0.948 4 D HN 0.205 nan 8.370 nan 0.000 0.472 5 V N 2.105 122.021 119.914 0.004 0.000 2.214 5 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 5 V C 2.718 178.811 176.094 -0.001 0.000 1.051 5 V CA 2.243 64.560 62.300 0.028 0.000 1.003 5 V CB -0.989 30.852 31.823 0.030 0.000 0.635 5 V HN 0.194 nan 8.190 nan 0.000 0.447 6 A N -0.736 122.064 122.820 -0.034 0.000 1.917 6 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 6 A C 2.223 179.716 177.584 -0.151 0.000 1.182 6 A CA 2.211 54.208 52.037 -0.068 0.000 0.633 6 A CB -0.678 18.283 19.000 -0.065 0.000 0.819 6 A HN 0.485 nan 8.150 nan 0.000 0.448 7 L N -0.825 120.271 121.223 -0.211 0.000 1.952 7 L HA -0.306 4.034 4.340 -0.000 0.000 0.231 7 L C 2.755 179.186 176.870 -0.732 0.000 1.088 7 L CA 2.253 56.799 54.840 -0.490 0.000 0.802 7 L CB -0.448 41.363 42.059 -0.414 0.000 0.903 7 L HN 0.337 nan 8.230 nan 0.000 0.439 8 K N 0.036 120.196 120.400 -0.401 0.000 2.089 8 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 8 K C 2.105 178.803 176.600 0.163 0.000 1.048 8 K CA 1.562 57.861 56.287 0.020 0.000 0.926 8 K CB -0.384 32.312 32.500 0.328 0.000 0.714 8 K HN 0.235 nan 8.250 nan 0.000 0.448 9 R N 0.402 120.955 120.500 0.088 0.000 2.136 9 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 9 R C 2.139 178.139 176.300 -0.500 0.000 1.131 9 R CA 2.074 58.185 56.100 0.018 0.000 0.937 9 R CB -0.082 30.205 30.300 -0.022 0.000 0.863 9 R HN 0.087 nan 8.270 nan 0.000 0.435 10 K N -0.335 119.857 120.400 -0.348 0.000 2.025 10 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 10 K C 2.095 178.599 176.600 -0.161 0.000 1.049 10 K CA 1.387 57.485 56.287 -0.316 0.000 0.933 10 K CB -0.843 31.527 32.500 -0.216 0.000 0.714 10 K HN 0.247 nan 8.250 nan 0.000 0.438 11 Y N 1.127 121.402 120.300 -0.042 0.000 2.030 11 Y HA -0.310 4.240 4.550 -0.000 0.000 0.272 11 Y C 2.585 178.525 175.900 0.067 0.000 1.185 11 Y CA 1.565 59.691 58.100 0.043 0.000 1.120 11 Y CB -1.729 36.805 38.460 0.124 0.000 0.955 11 Y HN 0.313 nan 8.280 nan 0.000 0.495 12 Y N 0.150 120.638 120.300 0.313 0.000 2.133 12 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 12 Y C 2.057 178.038 175.900 0.135 0.000 1.134 12 Y CA 1.098 59.340 58.100 0.236 0.000 1.133 12 Y CB -1.363 37.277 38.460 0.300 0.000 0.987 12 Y HN 0.168 nan 8.280 nan 0.000 0.502 13 E N 0.028 119.673 120.200 -0.925 0.000 2.113 13 E HA -0.321 4.029 4.350 -0.000 0.000 0.210 13 E C 2.208 178.739 176.600 -0.115 0.000 1.040 13 E CA 1.979 58.039 56.400 -0.567 0.000 0.847 13 E CB -0.247 29.075 29.700 -0.630 0.000 0.755 13 E HN 0.687 nan 8.360 nan 0.000 0.459 14 E N 0.840 120.998 120.200 -0.070 0.000 2.102 14 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 14 E C 2.298 178.935 176.600 0.062 0.000 0.971 14 E CA 1.371 57.776 56.400 0.009 0.000 0.821 14 E CB -0.141 29.565 29.700 0.010 0.000 0.777 14 E HN 0.248 nan 8.360 nan 0.000 0.460 15 V N 0.496 120.468 119.914 0.097 0.000 2.392 15 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 15 V C 2.593 178.755 176.094 0.113 0.000 1.059 15 V CA 1.517 63.882 62.300 0.107 0.000 1.051 15 V CB -0.806 31.096 31.823 0.132 0.000 0.658 15 V HN 0.034 nan 8.190 nan 0.000 0.455 16 R N 1.460 122.048 120.500 0.147 0.000 2.132 16 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 16 R C 0.711 177.076 176.300 0.109 0.000 1.125 16 R CA 2.669 58.861 56.100 0.154 0.000 0.914 16 R CB -2.422 28.005 30.300 0.212 0.000 0.845 16 R HN 0.549 nan 8.270 nan 0.000 0.431 17 P HA -0.159 nan 4.420 nan 0.000 0.216 17 P C 1.264 178.603 177.300 0.065 0.000 1.153 17 P CA 1.100 64.239 63.100 0.065 0.000 0.848 17 P CB -0.091 31.637 31.700 0.046 0.000 0.787 18 E N 0.646 120.885 120.200 0.066 0.000 2.054 18 E HA -0.213 4.137 4.350 -0.000 0.000 0.225 18 E C 2.016 178.665 176.600 0.081 0.000 1.048 18 E CA 1.744 58.183 56.400 0.065 0.000 0.899 18 E CB -1.106 28.633 29.700 0.066 0.000 0.801 18 E HN 0.081 nan 8.360 nan 0.000 0.495 19 L N 0.865 122.144 121.223 0.092 0.000 2.093 19 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 19 L C 2.728 179.676 176.870 0.130 0.000 1.085 19 L CA 1.008 55.919 54.840 0.119 0.000 0.755 19 L CB -0.718 41.390 42.059 0.082 0.000 0.904 19 L HN 0.255 nan 8.230 nan 0.000 0.435 20 I N -0.506 120.126 120.570 0.103 0.000 2.253 20 I HA -0.489 3.681 4.170 -0.000 0.000 0.234 20 I C 2.745 178.925 176.117 0.104 0.000 0.978 20 I CA 1.617 62.975 61.300 0.097 0.000 1.271 20 I CB -0.043 38.003 38.000 0.077 0.000 0.978 20 I HN 0.262 nan 8.210 nan 0.000 0.394 21 R N 0.185 120.737 120.500 0.086 0.000 2.119 21 R HA -0.093 4.247 4.340 -0.000 0.000 0.222 21 R C 2.063 178.394 176.300 0.052 0.000 1.088 21 R CA 1.257 57.407 56.100 0.084 0.000 0.984 21 R CB -0.647 29.698 30.300 0.074 0.000 0.884 21 R HN 0.488 nan 8.270 nan 0.000 0.447 22 R N -1.187 119.357 120.500 0.074 0.000 2.159 22 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 22 R C 1.205 177.519 176.300 0.023 0.000 1.144 22 R CA 2.317 58.455 56.100 0.063 0.000 0.961 22 R CB -0.763 29.645 30.300 0.179 0.000 0.877 22 R HN 0.274 nan 8.270 nan 0.000 0.444 23 F N -0.907 119.036 119.950 -0.012 0.000 2.619 23 F HA 0.395 4.922 4.527 -0.000 0.000 0.281 23 F C 2.472 178.285 175.800 0.022 0.000 1.065 23 F CA 0.506 58.504 58.000 -0.004 0.000 1.304 23 F CB 0.429 39.436 39.000 0.012 0.000 1.059 23 F HN 0.217 nan 8.300 nan 0.000 0.648 24 G N -1.678 107.262 108.800 0.233 0.000 2.404 24 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 24 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 24 G C 0.835 175.854 174.900 0.199 0.000 1.189 24 G CA 1.092 46.302 45.100 0.184 0.000 0.796 24 G HN 0.477 nan 8.290 nan 0.000 0.532 25 Y N -0.350 119.936 120.300 -0.024 0.000 2.734 25 Y HA -0.519 4.031 4.550 -0.000 0.000 0.481 25 Y C 2.347 178.156 175.900 -0.151 0.000 1.145 25 Y CA 1.939 59.994 58.100 -0.074 0.000 2.851 25 Y CB -1.185 37.242 38.460 -0.055 0.000 1.011 25 Y HN 0.347 nan 8.280 nan 0.000 0.572 26 Q N 0.749 120.545 119.800 -0.008 0.000 2.581 26 Q HA -0.431 3.909 4.340 -0.000 0.000 0.234 26 Q C 0.193 175.806 176.000 -0.645 0.000 1.160 26 Q CA 2.548 58.233 55.803 -0.197 0.000 1.019 26 Q CB -0.547 28.168 28.738 -0.039 0.000 0.978 26 Q HN 0.703 nan 8.270 nan 0.000 0.558 27 N N -2.162 116.028 118.700 -0.851 0.000 4.753 27 N HA -0.081 4.659 4.740 -0.000 0.000 0.129 27 N C -1.072 173.709 175.510 -1.215 0.000 1.263 27 N CA 0.655 52.993 53.050 -1.187 0.000 1.368 27 N CB -0.577 36.768 38.487 -1.903 0.000 1.642 27 N HN 0.155 nan 8.380 nan 0.000 0.860 28 V N 2.250 121.857 119.914 -0.513 0.000 5.433 28 V HA -0.246 3.874 4.120 -0.000 0.000 0.140 28 V C 0.623 176.642 176.094 -0.126 0.000 0.738 28 V CA 1.356 63.516 62.300 -0.233 0.000 0.563 28 V CB -1.607 30.155 31.823 -0.102 0.000 0.160 28 V HN 0.425 nan 8.190 nan 0.000 0.322 29 W N 0.370 121.694 121.300 0.040 0.000 2.758 29 W HA 0.443 5.103 4.660 -0.000 0.000 0.355 29 W C 1.030 177.572 176.519 0.037 0.000 1.223 29 W CA -1.550 55.814 57.345 0.031 0.000 1.182 29 W CB 0.435 29.910 29.460 0.024 0.000 1.464 29 W HN 0.276 nan 8.180 nan 0.000 0.630 30 E N 1.018 121.405 120.200 0.311 0.000 3.400 30 E HA 0.067 4.417 4.350 -0.000 0.000 0.290 30 E C 0.025 176.725 176.600 0.167 0.000 1.464 30 E CA 0.196 56.701 56.400 0.175 0.000 1.555 30 E CB -0.556 29.209 29.700 0.109 0.000 1.262 30 E HN -0.010 nan 8.360 nan 0.000 0.452 31 V N 2.802 122.828 119.914 0.187 0.000 2.412 31 V HA 0.180 4.300 4.120 -0.000 0.000 0.270 31 V C -2.083 174.078 176.094 0.112 0.000 1.169 31 V CA -1.015 61.380 62.300 0.157 0.000 1.319 31 V CB -0.027 31.906 31.823 0.184 0.000 1.467 31 V HN 0.280 nan 8.190 nan 0.000 0.535 32 P HA 0.473 nan 4.420 nan 0.000 0.275 32 P C -0.496 176.853 177.300 0.082 0.000 1.502 32 P CA -0.622 62.524 63.100 0.077 0.000 1.147 32 P CB 1.773 33.498 31.700 0.041 0.000 1.161 33 R N 3.982 124.541 120.500 0.098 0.000 2.649 33 R HA 0.587 4.927 4.340 -0.000 0.000 0.270 33 R C -0.468 175.891 176.300 0.098 0.000 1.105 33 R CA -0.173 55.993 56.100 0.110 0.000 1.193 33 R CB -0.182 30.178 30.300 0.100 0.000 1.120 33 R HN 0.353 nan 8.270 nan 0.000 0.561 34 L N -2.209 119.108 121.223 0.157 0.000 2.422 34 L HA 0.697 5.037 4.340 -0.000 0.000 0.264 34 L C -0.635 176.396 176.870 0.268 0.000 0.984 34 L CA -0.871 54.047 54.840 0.129 0.000 0.819 34 L CB 2.149 44.234 42.059 0.043 0.000 1.330 34 L HN 0.769 nan 8.230 nan 0.000 0.410 35 E N 1.942 122.234 120.200 0.152 0.000 2.393 35 E HA 0.482 4.832 4.350 -0.000 0.000 0.273 35 E C -1.280 175.357 176.600 0.061 0.000 0.918 35 E CA -0.952 55.584 56.400 0.226 0.000 0.773 35 E CB 2.186 31.972 29.700 0.142 0.000 1.275 35 E HN 0.692 nan 8.360 nan 0.000 0.451 36 K N 0.296 120.751 120.400 0.092 0.000 7.247 36 K HA -0.160 4.160 4.320 -0.000 0.000 0.645 36 K C -2.203 174.321 176.600 -0.127 0.000 2.569 36 K CA 0.731 57.008 56.287 -0.017 0.000 1.924 36 K CB -0.886 31.601 32.500 -0.023 0.000 1.930 36 K HN 0.185 nan 8.250 nan 0.000 0.292 37 V N 5.945 125.748 119.914 -0.184 0.000 2.509 37 V HA 0.378 4.498 4.120 -0.000 0.000 0.289 37 V C -0.146 175.781 176.094 -0.279 0.000 1.026 37 V CA -0.442 61.704 62.300 -0.256 0.000 0.872 37 V CB 1.490 33.129 31.823 -0.307 0.000 1.017 37 V HN 0.823 nan 8.190 nan 0.000 0.436 38 V N 3.296 123.060 119.914 -0.250 0.000 2.834 38 V HA 0.734 4.854 4.120 -0.000 0.000 0.301 38 V C -0.316 175.626 176.094 -0.253 0.000 1.066 38 V CA -0.346 61.820 62.300 -0.224 0.000 1.052 38 V CB 1.242 32.959 31.823 -0.177 0.000 1.021 38 V HN 0.588 nan 8.190 nan 0.000 0.480 39 I N 2.473 122.923 120.570 -0.200 0.000 2.608 39 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 39 I C -0.241 175.819 176.117 -0.096 0.000 1.049 39 I CA -0.400 60.810 61.300 -0.151 0.000 1.063 39 I CB 1.793 39.719 38.000 -0.123 0.000 1.248 39 I HN 0.868 nan 8.210 nan 0.000 0.424 40 N N 3.692 122.356 118.700 -0.061 0.000 2.260 40 N HA 0.465 5.205 4.740 -0.000 0.000 0.293 40 N C -1.660 173.849 175.510 -0.000 0.000 1.058 40 N CA -0.490 52.541 53.050 -0.031 0.000 0.824 40 N CB 2.015 40.482 38.487 -0.033 0.000 1.551 40 N HN 0.669 nan 8.380 nan 0.000 0.475 41 Q N 1.039 120.841 119.800 0.003 0.000 2.413 41 Q HA 0.386 4.726 4.340 -0.000 0.000 0.276 41 Q C -0.287 175.718 176.000 0.009 0.000 1.099 41 Q CA -0.937 54.874 55.803 0.013 0.000 0.814 41 Q CB 1.644 30.393 28.738 0.018 0.000 1.379 41 Q HN 0.755 nan 8.270 nan 0.000 0.436 42 G N 3.745 112.552 108.800 0.012 0.000 2.472 42 G HA2 0.090 4.050 3.960 -0.000 0.000 0.291 42 G HA3 0.090 4.050 3.960 -0.000 0.000 0.291 42 G C 0.278 175.180 174.900 0.003 0.000 0.898 42 G CA -0.298 44.806 45.100 0.007 0.000 1.645 42 G HN 0.375 nan 8.290 nan 0.000 0.459 43 L N 1.665 122.887 121.223 -0.001 0.000 2.977 43 L HA -0.154 4.186 4.340 -0.000 0.000 0.379 43 L C 1.884 178.753 176.870 -0.003 0.000 1.277 43 L CA 1.192 56.030 54.840 -0.003 0.000 0.811 43 L CB -0.680 41.376 42.059 -0.006 0.000 1.009 43 L HN 0.533 nan 8.230 nan 0.000 0.643 44 G N 1.117 109.915 108.800 -0.002 0.000 2.959 44 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.203 44 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.203 44 G C 1.025 175.922 174.900 -0.004 0.000 1.176 44 G CA 0.583 45.682 45.100 -0.002 0.000 0.860 44 G HN 0.911 nan 8.290 nan 0.000 0.507 45 E N -0.970 119.226 120.200 -0.007 0.000 2.478 45 E HA 0.350 4.700 4.350 -0.000 0.000 0.194 45 E C 2.056 178.651 176.600 -0.009 0.000 1.045 45 E CA 0.461 56.855 56.400 -0.010 0.000 0.868 45 E CB 0.170 29.860 29.700 -0.017 0.000 0.885 45 E HN 0.239 nan 8.360 nan 0.000 0.505 46 A N 2.133 124.950 122.820 -0.005 0.000 2.147 46 A HA 0.013 4.333 4.320 -0.000 0.000 0.211 46 A C 1.475 179.059 177.584 0.001 0.000 1.160 46 A CA 0.285 52.321 52.037 -0.001 0.000 0.781 46 A CB -0.290 18.711 19.000 0.002 0.000 0.842 46 A HN 0.305 nan 8.150 nan 0.000 0.475 47 K N 0.022 120.422 120.400 0.000 0.000 2.351 47 K HA -0.001 4.319 4.320 -0.000 0.000 0.255 47 K C 0.469 177.070 176.600 0.002 0.000 1.108 47 K CA 1.199 57.487 56.287 0.002 0.000 0.813 47 K CB 0.006 32.507 32.500 0.001 0.000 1.073 47 K HN 0.160 nan 8.250 nan 0.000 0.511 48 E N -1.530 118.671 120.200 0.002 0.000 2.195 48 E HA -0.038 4.312 4.350 -0.000 0.000 0.153 48 E C -0.913 175.688 176.600 0.002 0.000 0.856 48 E CA 0.296 56.696 56.400 0.001 0.000 1.326 48 E CB 0.421 30.122 29.700 0.002 0.000 1.891 48 E HN 0.760 nan 8.360 nan 0.000 0.660 49 D N -0.424 119.977 120.400 0.002 0.000 4.517 49 D HA -0.297 4.343 4.640 -0.000 0.000 0.136 49 D C 1.130 177.432 176.300 0.003 0.000 0.779 49 D CA 2.011 56.012 54.000 0.002 0.000 1.041 49 D CB -1.554 39.248 40.800 0.002 0.000 0.602 49 D HN 0.272 nan 8.370 nan 0.000 0.590 50 A N 0.981 123.803 122.820 0.003 0.000 1.906 50 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 50 A C 1.793 179.380 177.584 0.005 0.000 1.282 50 A CA 3.753 55.793 52.037 0.004 0.000 0.675 50 A CB -0.589 18.413 19.000 0.003 0.000 0.838 50 A HN 0.465 nan 8.150 nan 0.000 0.469 51 R N -0.343 120.160 120.500 0.004 0.000 1.931 51 R HA -0.086 4.254 4.340 -0.000 0.000 0.124 51 R C 1.822 178.126 176.300 0.007 0.000 0.579 51 R CA 1.691 57.794 56.100 0.005 0.000 1.636 51 R CB -1.310 28.992 30.300 0.003 0.000 0.504 51 R HN 0.568 nan 8.270 nan 0.000 0.680 52 I N 0.821 121.396 120.570 0.008 0.000 2.761 52 I HA -0.253 3.917 4.170 -0.000 0.000 0.266 52 I C 1.550 177.672 176.117 0.009 0.000 1.239 52 I CA 0.680 61.986 61.300 0.010 0.000 1.451 52 I CB -0.473 37.533 38.000 0.010 0.000 1.096 52 I HN 0.110 nan 8.210 nan 0.000 0.465 53 L N 0.443 121.671 121.223 0.007 0.000 2.007 53 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 53 L C 2.444 179.319 176.870 0.009 0.000 1.073 53 L CA 1.700 56.544 54.840 0.007 0.000 0.744 53 L CB -0.900 41.162 42.059 0.005 0.000 0.898 53 L HN 0.040 nan 8.230 nan 0.000 0.435 54 E N -0.462 119.743 120.200 0.009 0.000 2.209 54 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 54 E C 2.114 178.721 176.600 0.013 0.000 0.993 54 E CA 0.737 57.143 56.400 0.010 0.000 0.819 54 E CB -0.047 29.659 29.700 0.010 0.000 0.745 54 E HN 0.143 nan 8.360 nan 0.000 0.477 55 K N 0.022 120.430 120.400 0.013 0.000 1.985 55 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 55 K C 2.095 178.704 176.600 0.015 0.000 1.047 55 K CA 1.233 57.529 56.287 0.016 0.000 0.932 55 K CB -0.856 31.654 32.500 0.017 0.000 0.716 55 K HN 0.166 nan 8.250 nan 0.000 0.439 56 A N 1.557 124.386 122.820 0.014 0.000 1.985 56 A HA -0.292 4.028 4.320 -0.000 0.000 0.223 56 A C 2.345 179.939 177.584 0.016 0.000 1.189 56 A CA 2.762 54.808 52.037 0.014 0.000 0.658 56 A CB -0.833 18.174 19.000 0.011 0.000 0.820 56 A HN 0.402 nan 8.150 nan 0.000 0.464 57 A N -1.034 121.795 122.820 0.015 0.000 1.829 57 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 57 A C 2.028 179.624 177.584 0.020 0.000 1.207 57 A CA 1.967 54.014 52.037 0.016 0.000 0.622 57 A CB -1.011 17.998 19.000 0.014 0.000 0.846 57 A HN 0.637 nan 8.150 nan 0.000 0.447 58 Q N -0.184 119.627 119.800 0.019 0.000 2.065 58 Q HA -0.331 4.009 4.340 -0.000 0.000 0.213 58 Q C 2.105 178.119 176.000 0.024 0.000 1.012 58 Q CA 2.534 58.350 55.803 0.021 0.000 0.876 58 Q CB -0.520 28.230 28.738 0.020 0.000 0.954 58 Q HN 0.947 nan 8.270 nan 0.000 0.413 59 E N 0.268 120.481 120.200 0.022 0.000 2.006 59 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 59 E C 1.986 178.611 176.600 0.041 0.000 0.993 59 E CA 1.093 57.509 56.400 0.025 0.000 0.808 59 E CB -0.338 29.374 29.700 0.019 0.000 0.764 59 E HN 0.165 nan 8.360 nan 0.000 0.449 60 L N 1.305 122.551 121.223 0.040 0.000 2.127 60 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 60 L C 2.591 179.496 176.870 0.058 0.000 1.089 60 L CA 1.685 56.555 54.840 0.051 0.000 0.757 60 L CB -1.825 40.254 42.059 0.032 0.000 0.899 60 L HN 0.313 nan 8.230 nan 0.000 0.434 61 A N 0.258 123.104 122.820 0.043 0.000 1.908 61 A HA -0.261 4.059 4.320 -0.000 0.000 0.211 61 A C 2.241 179.857 177.584 0.052 0.000 1.225 61 A CA 1.990 54.052 52.037 0.042 0.000 0.689 61 A CB -1.156 17.863 19.000 0.032 0.000 0.843 61 A HN 0.285 nan 8.150 nan 0.000 0.472 62 L N -1.078 120.171 121.223 0.044 0.000 2.129 62 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 62 L C 2.353 179.256 176.870 0.055 0.000 1.087 62 L CA 1.743 56.608 54.840 0.043 0.000 0.757 62 L CB -0.718 41.360 42.059 0.031 0.000 0.896 62 L HN 0.546 nan 8.230 nan 0.000 0.434 63 I N -1.498 119.115 120.570 0.071 0.000 2.127 63 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 63 I C 2.028 178.272 176.117 0.211 0.000 1.075 63 I CA 2.185 63.547 61.300 0.104 0.000 1.334 63 I CB -0.064 38.018 38.000 0.137 0.000 1.040 63 I HN 0.320 nan 8.210 nan 0.000 0.405 64 T N -1.624 113.074 114.554 0.239 0.000 3.326 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.302 64 T C 0.360 175.151 174.700 0.153 0.000 0.908 64 T CA 0.319 62.612 62.100 0.322 0.000 0.933 64 T CB -0.413 68.671 68.868 0.360 0.000 1.194 64 T HN 0.624 nan 8.240 nan 0.000 0.585 65 G N 2.176 111.036 108.800 0.099 0.000 2.797 65 G HA2 0.020 3.980 3.960 -0.000 0.000 0.192 65 G HA3 0.020 3.980 3.960 -0.000 0.000 0.192 65 G C -0.530 174.392 174.900 0.037 0.000 1.101 65 G CA 0.020 45.156 45.100 0.061 0.000 0.930 65 G HN 0.744 nan 8.290 nan 0.000 0.512 66 Q N -0.459 119.362 119.800 0.035 0.000 2.825 66 Q HA 0.404 4.744 4.340 -0.000 0.000 0.219 66 Q C -1.238 174.776 176.000 0.023 0.000 0.942 66 Q CA -0.703 55.114 55.803 0.022 0.000 1.147 66 Q CB 0.712 29.457 28.738 0.012 0.000 1.723 66 Q HN 0.559 nan 8.270 nan 0.000 0.541 67 K N 3.255 123.666 120.400 0.018 0.000 2.572 67 K HA 0.575 4.895 4.320 -0.000 0.000 0.244 67 K C -2.786 173.821 176.600 0.013 0.000 0.965 67 K CA -1.916 54.381 56.287 0.018 0.000 0.943 67 K CB 1.745 34.257 32.500 0.019 0.000 1.154 67 K HN 0.179 nan 8.250 nan 0.000 0.447 68 P HA -0.228 nan 4.420 nan 0.000 0.274 68 P C -0.386 176.919 177.300 0.008 0.000 1.224 68 P CA 0.523 63.628 63.100 0.009 0.000 0.803 68 P CB 0.591 32.297 31.700 0.009 0.000 0.876 69 A N -0.344 122.480 122.820 0.006 0.000 2.497 69 A HA 0.594 4.914 4.320 -0.000 0.000 0.186 69 A C -1.055 176.532 177.584 0.005 0.000 1.242 69 A CA 0.104 52.145 52.037 0.006 0.000 1.625 69 A CB 0.255 19.258 19.000 0.005 0.000 2.054 69 A HN 0.274 nan 8.150 nan 0.000 0.753 70 V N 0.573 120.489 119.914 0.004 0.000 2.532 70 V HA 0.688 4.808 4.120 -0.000 0.000 0.294 70 V C -0.903 175.192 176.094 0.002 0.000 1.036 70 V CA 0.140 62.442 62.300 0.003 0.000 0.876 70 V CB 1.059 32.884 31.823 0.003 0.000 1.012 70 V HN 0.769 nan 8.190 nan 0.000 0.432 71 T N 4.692 119.246 114.554 0.002 0.000 3.929 71 T HA 0.147 4.497 4.350 -0.000 0.000 0.156 71 T C -0.255 174.445 174.700 0.000 0.000 0.507 71 T CA -0.539 61.561 62.100 0.001 0.000 0.939 71 T CB -0.223 68.645 68.868 0.001 0.000 1.337 71 T HN 0.696 nan 8.240 nan 0.000 0.526 72 R N 1.318 121.818 120.500 -0.000 0.000 2.638 72 R HA 0.625 4.965 4.340 -0.000 0.000 0.269 72 R C 0.276 176.575 176.300 -0.002 0.000 1.393 72 R CA -0.313 55.786 56.100 -0.001 0.000 1.531 72 R CB 1.046 31.346 30.300 -0.001 0.000 1.327 72 R HN 0.327 nan 8.270 nan 0.000 0.709 73 A N 0.875 123.694 122.820 -0.002 0.000 2.474 73 A HA 0.071 4.391 4.320 -0.000 0.000 0.249 73 A C -0.211 177.372 177.584 -0.001 0.000 0.891 73 A CA -0.390 51.646 52.037 -0.002 0.000 1.135 73 A CB 0.389 19.388 19.000 -0.001 0.000 1.191 73 A HN 0.199 nan 8.150 nan 0.000 0.471 74 K N 1.676 122.075 120.400 -0.001 0.000 2.234 74 K HA 0.468 4.788 4.320 -0.000 0.000 0.277 74 K C -0.337 176.263 176.600 0.000 0.000 1.038 74 K CA -0.196 56.091 56.287 0.000 0.000 0.888 74 K CB 0.076 32.576 32.500 0.000 0.000 1.091 74 K HN 0.192 nan 8.250 nan 0.000 0.467 75 K N 1.149 121.551 120.400 0.002 0.000 3.299 75 K HA -0.156 4.164 4.320 -0.000 0.000 0.284 75 K C -0.182 176.419 176.600 0.002 0.000 1.235 75 K CA 0.587 56.876 56.287 0.004 0.000 0.833 75 K CB -2.079 30.422 32.500 0.003 0.000 1.330 75 K HN 0.773 nan 8.250 nan 0.000 0.510 76 S N 0.439 116.140 115.700 0.001 0.000 2.519 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.282 76 S C 1.606 176.203 174.600 -0.006 0.000 1.322 76 S CA 0.662 58.861 58.200 -0.002 0.000 1.024 76 S CB 0.286 63.486 63.200 0.001 0.000 0.777 76 S HN 0.469 nan 8.310 nan 0.000 0.483 77 I N 2.792 123.353 120.570 -0.016 0.000 2.399 77 I HA -0.042 4.128 4.170 -0.000 0.000 0.254 77 I C 0.869 176.976 176.117 -0.016 0.000 1.146 77 I CA 1.647 62.927 61.300 -0.033 0.000 1.412 77 I CB -1.109 36.863 38.000 -0.046 0.000 1.076 77 I HN 0.722 nan 8.210 nan 0.000 0.432 78 S N 1.410 117.111 115.700 0.003 0.000 3.619 78 S HA -0.292 4.178 4.470 -0.000 0.000 0.844 78 S C 0.435 175.064 174.600 0.049 0.000 1.403 78 S CA 0.704 58.919 58.200 0.024 0.000 0.944 78 S CB -0.901 62.316 63.200 0.028 0.000 0.365 78 S HN 0.966 nan 8.310 nan 0.000 0.423 79 N N 2.671 121.411 118.700 0.066 0.000 2.775 79 N HA -0.108 4.632 4.740 -0.000 0.000 0.321 79 N C 0.629 176.271 175.510 0.220 0.000 1.172 79 N CA 1.203 54.318 53.050 0.108 0.000 1.171 79 N CB -1.070 37.463 38.487 0.077 0.000 1.415 79 N HN 0.768 nan 8.380 nan 0.000 0.533 80 F N 0.647 120.597 119.950 0.001 0.000 2.526 80 F HA -0.332 4.195 4.527 -0.000 0.000 0.755 80 F C 0.732 176.532 175.800 0.000 0.000 0.485 80 F CA 2.130 60.131 58.000 0.001 0.000 0.755 80 F CB -1.219 37.781 39.000 0.000 0.000 1.604 80 F HN 0.417 nan 8.300 nan 0.000 0.279 81 K N 2.673 123.413 120.400 0.566 0.000 3.025 81 K HA 0.289 4.609 4.320 -0.000 0.000 0.260 81 K C -1.037 175.652 176.600 0.147 0.000 1.023 81 K CA 0.524 56.999 56.287 0.313 0.000 1.194 81 K CB -1.107 31.489 32.500 0.161 0.000 1.094 81 K HN 0.387 nan 8.250 nan 0.000 0.460 82 L N -1.746 119.549 121.223 0.118 0.000 2.438 82 L HA 0.678 5.018 4.340 -0.000 0.000 0.270 82 L C -0.716 176.177 176.870 0.039 0.000 0.972 82 L CA -1.296 53.583 54.840 0.065 0.000 0.831 82 L CB 1.940 44.033 42.059 0.056 0.000 1.273 82 L HN -0.034 nan 8.230 nan 0.000 0.405 83 R N 1.833 122.350 120.500 0.028 0.000 3.304 83 R HA 0.611 4.951 4.340 -0.000 0.000 0.262 83 R C -1.071 175.237 176.300 0.014 0.000 0.972 83 R CA -0.676 55.432 56.100 0.014 0.000 0.829 83 R CB 1.421 31.726 30.300 0.008 0.000 1.583 83 R HN 0.755 nan 8.270 nan 0.000 0.422 84 K N -1.685 118.720 120.400 0.009 0.000 1.935 84 K HA 0.330 4.650 4.320 -0.000 0.000 0.313 84 K C 0.885 177.488 176.600 0.006 0.000 1.037 84 K CA -0.331 55.961 56.287 0.008 0.000 0.568 84 K CB -0.473 32.032 32.500 0.007 0.000 3.480 84 K HN 0.433 nan 8.250 nan 0.000 1.230 85 G N 1.055 109.857 108.800 0.004 0.000 2.630 85 G HA2 0.137 4.097 3.960 -0.000 0.000 0.195 85 G HA3 0.137 4.097 3.960 -0.000 0.000 0.195 85 G C 0.211 175.112 174.900 0.001 0.000 1.493 85 G CA 1.343 46.445 45.100 0.003 0.000 0.890 85 G HN 0.271 nan 8.290 nan 0.000 0.475 86 M N 0.580 120.180 119.600 -0.000 0.000 5.964 86 M HA 0.181 4.661 4.480 -0.000 0.000 0.699 86 M C -2.635 173.664 176.300 -0.002 0.000 2.496 86 M CA -0.366 54.934 55.300 -0.002 0.000 0.160 86 M CB 1.480 34.079 32.600 -0.002 0.000 2.451 86 M HN 0.223 nan 8.290 nan 0.000 0.745 87 P HA 0.415 nan 4.420 nan 0.000 0.218 87 P C -0.368 176.931 177.300 -0.003 0.000 1.793 87 P CA 0.321 63.419 63.100 -0.002 0.000 0.941 87 P CB -0.329 31.371 31.700 -0.001 0.000 1.919 88 I N -0.282 120.286 120.570 -0.004 0.000 2.788 88 I HA 0.156 4.326 4.170 -0.000 0.000 0.322 88 I C 0.539 176.653 176.117 -0.005 0.000 1.494 88 I CA -0.511 60.787 61.300 -0.004 0.000 0.814 88 I CB 0.970 38.968 38.000 -0.004 0.000 1.795 88 I HN 0.038 nan 8.210 nan 0.000 0.607 89 G N 3.267 112.063 108.800 -0.006 0.000 2.770 89 G HA2 0.320 4.280 3.960 -0.000 0.000 0.307 89 G HA3 0.320 4.280 3.960 -0.000 0.000 0.307 89 G C -0.153 174.742 174.900 -0.009 0.000 0.863 89 G CA -0.030 45.065 45.100 -0.008 0.000 1.595 89 G HN 0.209 nan 8.290 nan 0.000 0.496 90 L N 4.298 125.516 121.223 -0.009 0.000 2.504 90 L HA 0.623 4.963 4.340 -0.000 0.000 0.249 90 L C -0.323 176.539 176.870 -0.013 0.000 1.120 90 L CA -0.586 54.249 54.840 -0.008 0.000 0.997 90 L CB -0.118 41.939 42.059 -0.003 0.000 1.349 90 L HN 0.686 nan 8.230 nan 0.000 0.439 91 R N 2.361 122.849 120.500 -0.021 0.000 2.764 91 R HA 0.698 5.038 4.340 -0.000 0.000 0.270 91 R C -1.858 174.415 176.300 -0.045 0.000 1.014 91 R CA -0.834 55.246 56.100 -0.034 0.000 0.904 91 R CB 1.163 31.437 30.300 -0.042 0.000 1.236 91 R HN -0.047 nan 8.270 nan 0.000 0.466 92 V N 1.363 121.236 119.914 -0.069 0.000 2.370 92 V HA 0.433 4.553 4.120 -0.000 0.000 0.283 92 V C -0.117 175.906 176.094 -0.117 0.000 1.023 92 V CA -0.443 61.803 62.300 -0.091 0.000 0.857 92 V CB 1.453 33.201 31.823 -0.124 0.000 0.985 92 V HN 0.990 nan 8.190 nan 0.000 0.443 93 T N 4.223 118.719 114.554 -0.097 0.000 3.044 93 T HA 0.253 4.603 4.350 -0.000 0.000 0.260 93 T C 0.469 175.109 174.700 -0.099 0.000 1.019 93 T CA -0.300 61.742 62.100 -0.098 0.000 0.921 93 T CB -0.106 68.722 68.868 -0.066 0.000 1.053 93 T HN 0.260 nan 8.240 nan 0.000 0.533 94 L N 2.059 123.217 121.223 -0.108 0.000 2.640 94 L HA -0.008 4.332 4.340 -0.000 0.000 0.300 94 L C 1.591 178.408 176.870 -0.089 0.000 1.259 94 L CA 0.734 55.520 54.840 -0.091 0.000 0.879 94 L CB 0.110 42.103 42.059 -0.111 0.000 1.125 94 L HN 0.032 nan 8.230 nan 0.000 0.507 95 R N 1.157 121.634 120.500 -0.037 0.000 2.103 95 R HA 0.215 4.555 4.340 -0.000 0.000 0.212 95 R C 1.413 177.760 176.300 0.077 0.000 1.107 95 R CA 0.982 57.081 56.100 -0.001 0.000 1.025 95 R CB 0.250 30.551 30.300 0.002 0.000 0.929 95 R HN 0.649 nan 8.270 nan 0.000 0.456 96 R N -0.875 119.690 120.500 0.107 0.000 2.328 96 R HA 0.221 4.561 4.340 -0.000 0.000 0.114 96 R C 1.175 177.692 176.300 0.360 0.000 1.543 96 R CA 0.194 56.411 56.100 0.196 0.000 1.352 96 R CB -0.375 29.960 30.300 0.058 0.000 1.142 96 R HN -0.030 nan 8.270 nan 0.000 0.443 97 D N 0.892 121.401 120.400 0.181 0.000 2.158 97 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 97 D C 1.872 178.366 176.300 0.323 0.000 0.995 97 D CA 1.369 55.498 54.000 0.216 0.000 0.846 97 D CB -0.064 40.771 40.800 0.059 0.000 0.941 97 D HN 0.188 nan 8.370 nan 0.000 0.456 98 R N -0.276 120.364 120.500 0.233 0.000 2.096 98 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 98 R C 2.150 178.635 176.300 0.308 0.000 1.127 98 R CA 0.909 57.151 56.100 0.237 0.000 0.968 98 R CB -0.135 30.266 30.300 0.168 0.000 0.861 98 R HN 0.201 nan 8.270 nan 0.000 0.440 99 M N -0.738 119.014 119.600 0.255 0.000 2.149 99 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 99 M C 1.925 178.291 176.300 0.110 0.000 1.064 99 M CA 1.544 56.907 55.300 0.105 0.000 1.102 99 M CB -0.707 31.910 32.600 0.030 0.000 1.369 99 M HN 0.371 nan 8.290 nan 0.000 0.408 100 W N -0.150 121.205 121.300 0.091 0.000 2.407 100 W HA -0.147 4.513 4.660 -0.000 0.000 0.305 100 W C 2.294 178.904 176.519 0.151 0.000 1.196 100 W CA 0.388 57.798 57.345 0.110 0.000 1.311 100 W CB -0.386 29.116 29.460 0.070 0.000 1.135 100 W HN 0.119 nan 8.180 nan 0.000 0.514 101 I N 0.149 120.927 120.570 0.346 0.000 2.423 101 I HA -0.299 3.871 4.170 -0.000 0.000 0.254 101 I C 2.013 178.209 176.117 0.132 0.000 1.151 101 I CA 1.581 63.004 61.300 0.204 0.000 1.421 101 I CB -1.060 37.032 38.000 0.153 0.000 1.079 101 I HN -0.148 nan 8.210 nan 0.000 0.431 102 F N 0.682 120.662 119.950 0.050 0.000 2.031 102 F HA -0.281 4.246 4.527 -0.000 0.000 0.295 102 F C 2.386 178.160 175.800 -0.043 0.000 1.133 102 F CA 1.967 59.962 58.000 -0.007 0.000 1.188 102 F CB -0.739 38.236 39.000 -0.042 0.000 0.974 102 F HN 0.097 nan 8.300 nan 0.000 0.473 103 L N 0.874 122.156 121.223 0.099 0.000 2.064 103 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 103 L C 2.080 178.970 176.870 0.033 0.000 1.077 103 L CA 2.398 57.222 54.840 -0.027 0.000 0.766 103 L CB -1.347 40.557 42.059 -0.259 0.000 0.890 103 L HN 0.326 nan 8.230 nan 0.000 0.435 104 E N 0.508 120.754 120.200 0.076 0.000 1.983 104 E HA -0.297 4.053 4.350 -0.000 0.000 0.208 104 E C 2.303 178.934 176.600 0.051 0.000 1.006 104 E CA 2.277 58.749 56.400 0.119 0.000 0.872 104 E CB -0.679 29.108 29.700 0.145 0.000 0.806 104 E HN 0.492 nan 8.360 nan 0.000 0.510 105 K N -0.063 120.328 120.400 -0.014 0.000 2.032 105 K HA -0.251 4.069 4.320 -0.000 0.000 0.218 105 K C 2.433 178.988 176.600 -0.075 0.000 1.054 105 K CA 2.057 58.301 56.287 -0.071 0.000 0.941 105 K CB -0.674 31.719 32.500 -0.177 0.000 0.720 105 K HN 0.319 nan 8.250 nan 0.000 0.449 106 L N 0.364 121.504 121.223 -0.138 0.000 1.934 106 L HA -0.273 4.067 4.340 -0.000 0.000 0.227 106 L C 2.547 179.436 176.870 0.031 0.000 1.084 106 L CA 1.594 56.392 54.840 -0.071 0.000 0.790 106 L CB -0.590 41.451 42.059 -0.030 0.000 0.896 106 L HN 0.394 nan 8.230 nan 0.000 0.437 107 L N 0.532 121.784 121.223 0.047 0.000 1.976 107 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 107 L C 2.225 179.141 176.870 0.076 0.000 1.071 107 L CA 2.083 56.962 54.840 0.066 0.000 0.746 107 L CB -1.337 40.742 42.059 0.034 0.000 0.890 107 L HN 0.425 nan 8.230 nan 0.000 0.432 108 N N -0.580 118.155 118.700 0.059 0.000 2.409 108 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 108 N C 1.555 177.089 175.510 0.040 0.000 1.032 108 N CA 1.463 54.538 53.050 0.042 0.000 0.898 108 N CB -0.252 38.278 38.487 0.072 0.000 0.971 108 N HN 0.508 nan 8.380 nan 0.000 0.441 109 V N -3.196 116.744 119.914 0.044 0.000 3.556 109 V HA 0.633 4.753 4.120 -0.000 0.000 0.287 109 V C 1.143 177.253 176.094 0.028 0.000 1.422 109 V CA 0.554 62.871 62.300 0.030 0.000 1.038 109 V CB 0.308 32.144 31.823 0.022 0.000 0.850 109 V HN 0.126 nan 8.190 nan 0.000 0.437 110 A N -0.309 122.539 122.820 0.048 0.000 2.312 110 A HA 0.440 4.760 4.320 -0.000 0.000 0.215 110 A C 1.293 178.964 177.584 0.145 0.000 1.256 110 A CA 0.620 52.697 52.037 0.066 0.000 0.966 110 A CB -0.031 18.997 19.000 0.046 0.000 1.053 110 A HN 0.452 nan 8.150 nan 0.000 0.510 111 L N 1.389 122.719 121.223 0.178 0.000 2.122 111 L HA -0.079 4.261 4.340 -0.000 0.000 0.248 111 L C -1.690 175.423 176.870 0.405 0.000 1.091 111 L CA 2.612 57.630 54.840 0.298 0.000 0.851 111 L CB -0.862 41.358 42.059 0.269 0.000 0.931 111 L HN 0.237 nan 8.230 nan 0.000 0.432 112 P HA 0.147 nan 4.420 nan 0.000 0.281 112 P C -1.151 176.202 177.300 0.088 0.000 1.286 112 P CA 0.175 63.460 63.100 0.307 0.000 0.772 112 P CB 0.627 32.444 31.700 0.195 0.000 0.862 113 R N 4.037 124.449 120.500 -0.147 0.000 3.066 113 R HA 0.365 4.705 4.340 -0.000 0.000 0.201 113 R C -1.497 174.485 176.300 -0.529 0.000 1.606 113 R CA -0.455 55.501 56.100 -0.240 0.000 1.062 113 R CB -0.116 30.124 30.300 -0.100 0.000 1.545 113 R HN 0.414 nan 8.270 nan 0.000 0.543 114 I N 1.988 122.249 120.570 -0.515 0.000 5.880 114 I HA -0.081 4.089 4.170 -0.000 0.000 0.314 114 I C -1.304 174.561 176.117 -0.420 0.000 1.818 114 I CA 0.553 61.575 61.300 -0.464 0.000 2.035 114 I CB -0.274 37.444 38.000 -0.470 0.000 3.405 114 I HN 0.785 nan 8.210 nan 0.000 0.171 115 R N 5.348 125.780 120.500 -0.114 0.000 1.933 115 R HA -0.123 4.217 4.340 -0.000 0.000 0.367 115 R C -0.059 176.366 176.300 0.209 0.000 1.206 115 R CA 0.852 56.981 56.100 0.048 0.000 1.060 115 R CB -0.729 29.619 30.300 0.081 0.000 3.102 115 R HN 0.766 nan 8.270 nan 0.000 0.490 116 D N 1.083 121.562 120.400 0.133 0.000 2.818 116 D HA -0.244 4.396 4.640 -0.000 0.000 0.222 116 D C -0.008 176.412 176.300 0.201 0.000 1.182 116 D CA 1.379 55.457 54.000 0.130 0.000 0.612 116 D CB -0.635 40.208 40.800 0.071 0.000 1.040 116 D HN 0.277 nan 8.370 nan 0.000 0.412 117 F N 0.723 120.659 119.950 -0.024 0.000 2.484 117 F HA -0.045 4.482 4.527 -0.000 0.000 0.355 117 F C 1.952 177.703 175.800 -0.082 0.000 1.170 117 F CA 0.167 58.148 58.000 -0.032 0.000 1.025 117 F CB -0.097 38.913 39.000 0.015 0.000 1.107 117 F HN 0.092 nan 8.300 nan 0.000 0.589 118 R N 1.889 122.317 120.500 -0.120 0.000 2.637 118 R HA 0.333 4.673 4.340 -0.000 0.000 0.446 118 R C 0.494 176.440 176.300 -0.590 0.000 1.024 118 R CA -0.345 55.616 56.100 -0.230 0.000 1.080 118 R CB -0.274 29.956 30.300 -0.116 0.000 1.421 118 R HN 0.534 nan 8.270 nan 0.000 0.593 119 G N 1.454 109.629 108.800 -1.041 0.000 2.548 119 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.243 119 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.243 119 G C 0.293 174.490 174.900 -1.172 0.000 0.801 119 G CA 0.127 44.282 45.100 -1.575 0.000 0.977 119 G HN 0.477 nan 8.290 nan 0.000 0.363 120 L N 1.862 122.871 121.223 -0.356 0.000 3.606 120 L HA 0.136 4.476 4.340 -0.000 0.000 0.336 120 L C 0.388 177.264 176.870 0.010 0.000 1.300 120 L CA -0.816 53.960 54.840 -0.106 0.000 1.050 120 L CB -0.111 41.871 42.059 -0.128 0.000 1.439 120 L HN 0.579 nan 8.230 nan 0.000 0.621 121 N N 2.847 121.595 118.700 0.081 0.000 2.332 121 N HA -0.045 4.695 4.740 -0.000 0.000 0.274 121 N C -1.574 173.937 175.510 0.002 0.000 1.351 121 N CA -0.471 52.599 53.050 0.034 0.000 0.875 121 N CB 0.496 39.012 38.487 0.048 0.000 1.140 121 N HN 0.175 nan 8.380 nan 0.000 0.489 122 P HA -0.171 nan 4.420 nan 0.000 0.215 122 P C -0.314 176.960 177.300 -0.043 0.000 1.157 122 P CA 1.463 64.543 63.100 -0.033 0.000 0.874 122 P CB 0.210 31.889 31.700 -0.036 0.000 0.790 123 N N 0.068 118.734 118.700 -0.057 0.000 3.044 123 N HA 0.081 4.821 4.740 -0.000 0.000 0.254 123 N C 1.001 176.457 175.510 -0.090 0.000 1.253 123 N CA -0.112 52.895 53.050 -0.071 0.000 0.944 123 N CB 0.786 39.219 38.487 -0.089 0.000 1.217 123 N HN 0.118 nan 8.380 nan 0.000 0.498 124 S N 1.666 117.322 115.700 -0.072 0.000 2.489 124 S HA -0.271 4.199 4.470 -0.000 0.000 0.261 124 S C 1.265 175.801 174.600 -0.105 0.000 1.059 124 S CA 1.358 59.505 58.200 -0.089 0.000 1.372 124 S CB -0.335 62.822 63.200 -0.072 0.000 1.253 124 S HN 0.436 nan 8.310 nan 0.000 0.432 125 F N 1.888 121.715 119.950 -0.205 0.000 2.287 125 F HA 0.152 4.679 4.527 -0.000 0.000 0.276 125 F C 1.804 177.521 175.800 -0.139 0.000 1.047 125 F CA 1.977 59.843 58.000 -0.223 0.000 1.194 125 F CB -0.634 38.277 39.000 -0.148 0.000 1.118 125 F HN 0.676 nan 8.300 nan 0.000 0.556 126 D N -1.157 119.295 120.400 0.085 0.000 2.531 126 D HA -0.232 4.408 4.640 -0.000 0.000 0.176 126 D C 1.003 177.253 176.300 -0.084 0.000 1.217 126 D CA 1.409 55.403 54.000 -0.011 0.000 1.125 126 D CB -2.054 38.699 40.800 -0.077 0.000 1.148 126 D HN 0.556 nan 8.370 nan 0.000 0.430 127 G N -0.387 108.168 108.800 -0.408 0.000 3.639 127 G HA2 0.348 4.308 3.960 -0.000 0.000 0.279 127 G HA3 0.348 4.308 3.960 -0.000 0.000 0.279 127 G C 0.627 175.491 174.900 -0.060 0.000 1.312 127 G CA 0.250 45.096 45.100 -0.423 0.000 1.355 127 G HN 0.454 nan 8.290 nan 0.000 0.595 128 R N -0.555 120.137 120.500 0.320 0.000 2.987 128 R HA -0.134 4.206 4.340 -0.000 0.000 0.485 128 R C 0.898 177.432 176.300 0.390 0.000 0.881 128 R CA 0.746 57.097 56.100 0.417 0.000 1.082 128 R CB -1.617 28.949 30.300 0.443 0.000 1.923 128 R HN 1.367 nan 8.270 nan 0.000 0.450 129 G N 1.217 110.317 108.800 0.500 0.000 2.396 129 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.288 129 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.288 129 G C 0.310 174.998 174.900 -0.353 0.000 0.926 129 G CA 0.890 46.070 45.100 0.133 0.000 1.211 129 G HN 0.675 nan 8.290 nan 0.000 0.496 130 N N -1.525 116.285 118.700 -1.483 0.000 2.168 130 N HA 0.309 5.049 4.740 -0.000 0.000 0.216 130 N C 0.461 175.348 175.510 -1.039 0.000 1.259 130 N CA 0.392 52.563 53.050 -1.465 0.000 0.902 130 N CB 0.846 38.453 38.487 -1.466 0.000 1.079 130 N HN 0.744 nan 8.380 nan 0.000 0.507 131 Y N -0.020 119.699 120.300 -0.967 0.000 1.584 131 Y HA 0.121 4.671 4.550 -0.000 0.000 0.234 131 Y C -1.776 174.347 175.900 0.371 0.000 1.586 131 Y CA -0.213 57.859 58.100 -0.047 0.000 1.059 131 Y CB -0.018 38.424 38.460 -0.030 0.000 4.972 131 Y HN -0.062 nan 8.280 nan 0.000 0.098 132 N N 1.740 119.295 118.700 -1.907 0.000 3.734 132 N HA 0.125 4.865 4.740 -0.000 0.000 0.293 132 N C -1.591 173.516 175.510 -0.671 0.000 2.048 132 N CA 1.333 53.311 53.050 -1.788 0.000 2.515 132 N CB -0.390 37.619 38.487 -0.797 0.000 0.580 132 N HN 1.068 nan 8.380 nan 0.000 0.627 133 L N 0.869 121.880 121.223 -0.352 0.000 3.345 133 L HA 0.439 4.779 4.340 -0.000 0.000 0.204 133 L C 0.644 177.637 176.870 0.204 0.000 1.002 133 L CA 0.573 55.410 54.840 -0.005 0.000 1.080 133 L CB 0.182 42.231 42.059 -0.016 0.000 1.422 133 L HN 0.955 nan 8.230 nan 0.000 0.405 134 G N 1.214 110.090 108.800 0.127 0.000 4.731 134 G HA2 0.144 4.104 3.960 -0.000 0.000 0.219 134 G HA3 0.144 4.104 3.960 -0.000 0.000 0.219 134 G C 0.074 175.024 174.900 0.083 0.000 0.668 134 G CA 0.249 45.429 45.100 0.134 0.000 0.964 134 G HN 0.911 nan 8.290 nan 0.000 0.679 135 L N 1.556 122.802 121.223 0.039 0.000 3.582 135 L HA -0.215 4.125 4.340 -0.000 0.000 0.558 135 L C 1.465 178.356 176.870 0.036 0.000 1.020 135 L CA 1.057 55.885 54.840 -0.020 0.000 1.015 135 L CB -0.444 41.585 42.059 -0.050 0.000 0.992 135 L HN 0.615 nan 8.230 nan 0.000 0.677 136 R N 1.958 122.471 120.500 0.022 0.000 2.429 136 R HA -0.183 4.157 4.340 -0.000 0.000 0.249 136 R C 0.894 177.229 176.300 0.057 0.000 1.203 136 R CA 1.576 57.698 56.100 0.036 0.000 1.062 136 R CB -0.055 30.257 30.300 0.020 0.000 0.849 136 R HN 0.785 nan 8.270 nan 0.000 0.494 137 E N 0.635 120.890 120.200 0.092 0.000 2.281 137 E HA 0.136 4.486 4.350 -0.000 0.000 0.257 137 E C -0.852 175.824 176.600 0.127 0.000 0.971 137 E CA -0.753 55.720 56.400 0.122 0.000 0.839 137 E CB 1.280 31.100 29.700 0.200 0.000 1.238 137 E HN -0.032 nan 8.360 nan 0.000 0.412 138 Q N 0.905 120.756 119.800 0.085 0.000 2.212 138 Q HA 0.221 4.561 4.340 -0.000 0.000 0.238 138 Q C 0.269 176.303 176.000 0.056 0.000 0.955 138 Q CA -0.380 55.456 55.803 0.054 0.000 0.906 138 Q CB 1.043 29.779 28.738 -0.004 0.000 1.215 138 Q HN 0.649 nan 8.270 nan 0.000 0.478 139 L N 4.205 125.451 121.223 0.038 0.000 2.713 139 L HA -0.062 4.278 4.340 -0.000 0.000 0.245 139 L C 0.484 177.315 176.870 -0.065 0.000 1.169 139 L CA 0.038 54.892 54.840 0.022 0.000 0.962 139 L CB -0.403 41.677 42.059 0.037 0.000 1.161 139 L HN 0.839 nan 8.230 nan 0.000 0.427 140 I N -0.493 119.985 120.570 -0.153 0.000 4.881 140 I HA -0.452 3.718 4.170 -0.000 0.000 0.040 140 I C 0.690 176.552 176.117 -0.426 0.000 0.634 140 I CA 2.050 63.138 61.300 -0.352 0.000 0.319 140 I CB -1.642 36.156 38.000 -0.338 0.000 0.381 140 I HN 0.160 nan 8.210 nan 0.000 0.151 141 F N 3.825 123.709 119.950 -0.110 0.000 2.899 141 F HA 0.243 4.770 4.527 -0.000 0.000 0.308 141 F C -1.193 174.569 175.800 -0.063 0.000 1.221 141 F CA -1.267 56.682 58.000 -0.085 0.000 1.265 141 F CB -0.523 38.427 39.000 -0.084 0.000 1.253 141 F HN 0.235 nan 8.300 nan 0.000 0.534 142 P HA -0.159 nan 4.420 nan 0.000 0.229 142 P C 0.088 177.412 177.300 0.040 0.000 1.150 142 P CA 1.520 64.636 63.100 0.027 0.000 0.765 142 P CB 0.433 32.132 31.700 -0.001 0.000 0.783 143 E N -2.451 117.799 120.200 0.083 0.000 1.786 143 E HA 0.004 4.354 4.350 -0.000 0.000 0.216 143 E C 0.061 176.747 176.600 0.143 0.000 1.999 143 E CA -0.715 55.742 56.400 0.096 0.000 1.848 143 E CB -0.729 29.000 29.700 0.048 0.000 1.475 143 E HN -0.232 nan 8.360 nan 0.000 1.042 144 I N 4.156 124.774 120.570 0.079 0.000 3.275 144 I HA -0.122 4.048 4.170 -0.000 0.000 0.345 144 I C 1.147 177.303 176.117 0.064 0.000 1.202 144 I CA 1.796 63.137 61.300 0.069 0.000 1.483 144 I CB -0.670 37.345 38.000 0.024 0.000 1.293 144 I HN 0.606 nan 8.210 nan 0.000 0.508 145 T N 5.190 119.839 114.554 0.158 0.000 2.849 145 T HA 0.231 4.581 4.350 -0.000 0.000 0.276 145 T C 0.146 174.856 174.700 0.016 0.000 0.971 145 T CA -0.561 61.639 62.100 0.166 0.000 0.949 145 T CB 0.528 69.696 68.868 0.501 0.000 1.093 145 T HN 0.254 nan 8.240 nan 0.000 0.545 146 Y N 1.607 121.876 120.300 -0.051 0.000 3.079 146 Y HA 0.004 4.554 4.550 -0.000 0.000 0.368 146 Y C 0.742 176.627 175.900 -0.025 0.000 1.224 146 Y CA 1.103 59.170 58.100 -0.056 0.000 1.599 146 Y CB -0.382 38.071 38.460 -0.013 0.000 1.098 146 Y HN 0.714 nan 8.280 nan 0.000 0.588 147 D N 4.064 124.637 120.400 0.288 0.000 3.719 147 D HA 0.158 4.798 4.640 -0.000 0.000 0.292 147 D C -0.898 175.471 176.300 0.115 0.000 1.511 147 D CA -0.174 53.907 54.000 0.135 0.000 0.760 147 D CB -0.204 40.642 40.800 0.076 0.000 1.333 147 D HN 0.447 nan 8.370 nan 0.000 0.684 148 M N 0.593 120.293 119.600 0.168 0.000 2.416 148 M HA -0.050 4.430 4.480 -0.000 0.000 0.196 148 M C -0.138 176.276 176.300 0.189 0.000 0.869 148 M CA -0.268 55.098 55.300 0.110 0.000 0.758 148 M CB 0.424 33.071 32.600 0.078 0.000 2.304 148 M HN -0.151 nan 8.290 nan 0.000 0.485 149 V N 3.206 123.156 119.914 0.060 0.000 2.219 149 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 149 V C 1.051 177.233 176.094 0.147 0.000 1.053 149 V CA 2.853 65.186 62.300 0.054 0.000 1.009 149 V CB -0.035 31.768 31.823 -0.035 0.000 0.636 149 V HN 0.892 nan 8.190 nan 0.000 0.445 150 D N -0.676 119.773 120.400 0.080 0.000 2.336 150 D HA 0.364 5.004 4.640 -0.000 0.000 0.228 150 D C 1.338 177.670 176.300 0.054 0.000 1.120 150 D CA 0.823 54.860 54.000 0.062 0.000 0.839 150 D CB 0.429 41.251 40.800 0.035 0.000 0.932 150 D HN 0.604 nan 8.370 nan 0.000 0.509 151 A N 0.688 123.556 122.820 0.081 0.000 5.191 151 A HA -0.295 4.025 4.320 -0.000 0.000 0.358 151 A C 0.313 177.911 177.584 0.024 0.000 1.605 151 A CA 1.343 53.406 52.037 0.045 0.000 0.695 151 A CB -0.811 18.179 19.000 -0.018 0.000 1.519 151 A HN 0.372 nan 8.150 nan 0.000 0.415 152 L N -1.734 119.495 121.223 0.010 0.000 2.847 152 L HA 0.326 4.666 4.340 -0.000 0.000 0.243 152 L C 0.647 177.526 176.870 0.014 0.000 0.978 152 L CA 0.117 54.965 54.840 0.013 0.000 1.030 152 L CB 1.077 43.144 42.059 0.013 0.000 1.351 152 L HN 0.746 nan 8.230 nan 0.000 0.512 153 R N 2.213 122.726 120.500 0.020 0.000 2.029 153 R HA 0.168 4.508 4.340 -0.000 0.000 0.210 153 R C 1.101 177.423 176.300 0.036 0.000 1.272 153 R CA 0.897 57.016 56.100 0.032 0.000 0.998 153 R CB -0.240 30.081 30.300 0.034 0.000 0.823 153 R HN 0.654 nan 8.270 nan 0.000 0.481 154 G N 2.921 111.739 108.800 0.030 0.000 2.064 154 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.243 154 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.243 154 G C -0.269 174.651 174.900 0.033 0.000 0.594 154 G CA 0.792 45.908 45.100 0.027 0.000 1.003 154 G HN 0.309 nan 8.290 nan 0.000 0.403 155 M N 1.925 121.552 119.600 0.044 0.000 2.321 155 M HA 0.579 5.059 4.480 -0.000 0.000 0.315 155 M C -1.147 175.191 176.300 0.063 0.000 1.052 155 M CA -1.319 54.013 55.300 0.054 0.000 0.936 155 M CB 2.123 34.765 32.600 0.070 0.000 1.639 155 M HN 0.441 nan 8.290 nan 0.000 0.433 156 D N 4.222 124.660 120.400 0.064 0.000 2.836 156 D HA 0.353 4.993 4.640 -0.000 0.000 0.215 156 D C -1.685 174.655 176.300 0.066 0.000 1.255 156 D CA -0.444 53.611 54.000 0.091 0.000 0.822 156 D CB 0.644 41.511 40.800 0.112 0.000 1.656 156 D HN 0.724 nan 8.370 nan 0.000 0.511 157 I N 0.337 120.954 120.570 0.078 0.000 2.863 157 I HA 0.869 5.039 4.170 -0.000 0.000 0.311 157 I C -1.253 174.670 176.117 -0.324 0.000 1.026 157 I CA -0.930 60.333 61.300 -0.061 0.000 1.077 157 I CB 1.740 39.740 38.000 -0.000 0.000 1.262 157 I HN 0.783 nan 8.210 nan 0.000 0.461 158 A N 5.370 127.749 122.820 -0.734 0.000 2.455 158 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 158 A C -1.271 175.864 177.584 -0.748 0.000 1.040 158 A CA -0.485 50.537 52.037 -1.692 0.000 0.697 158 A CB 1.531 19.685 19.000 -1.410 0.000 1.265 158 A HN 0.731 nan 8.150 nan 0.000 0.407 159 V N 0.028 119.653 119.914 -0.480 0.000 2.667 159 V HA 0.810 4.930 4.120 -0.000 0.000 0.308 159 V C -0.396 175.595 176.094 -0.171 0.000 1.048 159 V CA -0.708 61.457 62.300 -0.225 0.000 0.928 159 V CB 1.660 33.395 31.823 -0.146 0.000 1.004 159 V HN 0.694 nan 8.190 nan 0.000 0.444 160 V N 4.367 124.192 119.914 -0.150 0.000 2.221 160 V HA 0.351 4.471 4.120 -0.000 0.000 0.258 160 V C 0.920 176.953 176.094 -0.102 0.000 1.179 160 V CA 0.564 62.795 62.300 -0.115 0.000 1.022 160 V CB 0.002 31.782 31.823 -0.073 0.000 1.228 160 V HN 1.208 nan 8.190 nan 0.000 0.487 161 T N 0.342 114.804 114.554 -0.154 0.000 2.912 161 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 161 T C 0.737 175.387 174.700 -0.083 0.000 0.989 161 T CA -0.318 61.718 62.100 -0.108 0.000 0.995 161 T CB 1.772 70.559 68.868 -0.136 0.000 1.077 161 T HN 0.334 nan 8.240 nan 0.000 0.531 162 T N 0.967 115.501 114.554 -0.033 0.000 3.134 162 T HA 0.384 4.734 4.350 -0.000 0.000 0.260 162 T C 1.394 176.091 174.700 -0.006 0.000 1.027 162 T CA 0.065 62.159 62.100 -0.011 0.000 0.913 162 T CB -0.271 68.610 68.868 0.021 0.000 1.046 162 T HN 0.861 nan 8.240 nan 0.000 0.553 163 A N 1.913 124.712 122.820 -0.036 0.000 2.088 163 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 163 A C 1.307 178.877 177.584 -0.025 0.000 1.420 163 A CA 0.070 52.087 52.037 -0.033 0.000 1.371 163 A CB -0.545 18.413 19.000 -0.071 0.000 0.788 163 A HN 0.298 nan 8.150 nan 0.000 0.575 164 E N 0.474 120.672 120.200 -0.003 0.000 3.678 164 E HA -0.228 4.122 4.350 -0.000 0.000 0.453 164 E C 0.838 177.455 176.600 0.028 0.000 1.637 164 E CA 1.738 58.148 56.400 0.017 0.000 1.607 164 E CB -1.522 28.199 29.700 0.036 0.000 1.315 164 E HN 0.541 nan 8.360 nan 0.000 0.372 165 T N 2.243 116.820 114.554 0.037 0.000 2.795 165 T HA -0.024 4.326 4.350 -0.000 0.000 0.314 165 T C 1.138 175.858 174.700 0.034 0.000 1.069 165 T CA -0.063 62.062 62.100 0.042 0.000 1.071 165 T CB 0.204 69.094 68.868 0.037 0.000 0.988 165 T HN 0.166 nan 8.240 nan 0.000 0.543 166 D N 1.567 121.992 120.400 0.042 0.000 2.088 166 D HA -0.125 4.515 4.640 -0.000 0.000 0.191 166 D C 2.037 178.333 176.300 -0.007 0.000 0.992 166 D CA 1.507 55.526 54.000 0.031 0.000 0.831 166 D CB -0.211 40.608 40.800 0.033 0.000 0.973 166 D HN 0.631 nan 8.370 nan 0.000 0.447 167 E N 0.858 121.047 120.200 -0.019 0.000 2.200 167 E HA -0.260 4.090 4.350 -0.000 0.000 0.211 167 E C 1.965 178.515 176.600 -0.083 0.000 1.048 167 E CA 1.801 58.167 56.400 -0.057 0.000 0.851 167 E CB -0.193 29.475 29.700 -0.054 0.000 0.747 167 E HN 0.390 nan 8.360 nan 0.000 0.462 168 E N 0.183 120.353 120.200 -0.051 0.000 2.007 168 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 168 E C 2.087 178.662 176.600 -0.043 0.000 0.999 168 E CA 1.308 57.681 56.400 -0.045 0.000 0.811 168 E CB -0.434 29.265 29.700 -0.002 0.000 0.762 168 E HN 0.327 nan 8.360 nan 0.000 0.450 169 A N 1.212 124.015 122.820 -0.028 0.000 1.958 169 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 169 A C 2.100 179.656 177.584 -0.047 0.000 1.178 169 A CA 2.232 54.246 52.037 -0.038 0.000 0.642 169 A CB -0.615 18.364 19.000 -0.035 0.000 0.816 169 A HN 0.104 nan 8.150 nan 0.000 0.453 170 R N 0.083 120.551 120.500 -0.053 0.000 2.096 170 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 170 R C 2.276 178.527 176.300 -0.081 0.000 1.134 170 R CA 2.434 58.492 56.100 -0.070 0.000 0.917 170 R CB -1.195 29.058 30.300 -0.078 0.000 0.832 170 R HN 0.387 nan 8.270 nan 0.000 0.430 171 A N 1.069 123.825 122.820 -0.107 0.000 1.915 171 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 171 A C 2.032 179.584 177.584 -0.053 0.000 1.198 171 A CA 1.912 53.885 52.037 -0.107 0.000 0.647 171 A CB -1.126 17.777 19.000 -0.162 0.000 0.825 171 A HN 0.441 nan 8.150 nan 0.000 0.456 172 L N -0.909 120.291 121.223 -0.039 0.000 1.950 172 L HA -0.197 4.143 4.340 -0.000 0.000 0.233 172 L C 2.234 179.099 176.870 -0.009 0.000 1.090 172 L CA 2.670 57.506 54.840 -0.008 0.000 0.809 172 L CB -1.033 41.021 42.059 -0.008 0.000 0.905 172 L HN 0.379 nan 8.230 nan 0.000 0.439 173 L N -0.171 121.031 121.223 -0.036 0.000 2.376 173 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 173 L C 2.452 179.286 176.870 -0.059 0.000 1.133 173 L CA 1.555 56.367 54.840 -0.047 0.000 0.816 173 L CB -0.899 41.112 42.059 -0.079 0.000 0.933 173 L HN 0.686 nan 8.230 nan 0.000 0.449 174 E N 0.233 120.391 120.200 -0.070 0.000 2.013 174 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 174 E C 1.970 178.557 176.600 -0.021 0.000 1.018 174 E CA 2.274 58.625 56.400 -0.082 0.000 0.834 174 E CB -0.725 28.926 29.700 -0.081 0.000 0.770 174 E HN 0.559 nan 8.360 nan 0.000 0.459 175 L N 0.739 121.960 121.223 -0.004 0.000 2.179 175 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 175 L C 2.843 179.723 176.870 0.016 0.000 1.096 175 L CA 0.306 55.160 54.840 0.022 0.000 0.779 175 L CB -0.278 41.793 42.059 0.020 0.000 0.922 175 L HN 0.306 nan 8.230 nan 0.000 0.443 176 L N -0.115 121.121 121.223 0.023 0.000 1.971 176 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 176 L C 1.640 178.513 176.870 0.005 0.000 1.072 176 L CA 2.120 56.985 54.840 0.042 0.000 0.758 176 L CB -0.334 41.764 42.059 0.065 0.000 0.889 176 L HN 0.345 nan 8.230 nan 0.000 0.433 177 G N -2.725 106.082 108.800 0.012 0.000 3.829 177 G HA2 0.205 4.165 3.960 -0.000 0.000 0.279 177 G HA3 0.205 4.165 3.960 -0.000 0.000 0.279 177 G C -0.640 174.335 174.900 0.125 0.000 1.008 177 G CA -0.036 45.077 45.100 0.021 0.000 0.840 177 G HN 0.262 nan 8.290 nan 0.000 0.474 178 F N 0.315 120.197 119.950 -0.114 0.000 2.181 178 F HA -0.040 4.487 4.527 -0.000 0.000 0.357 178 F C -2.794 172.915 175.800 -0.152 0.000 1.299 178 F CA -1.224 56.718 58.000 -0.097 0.000 1.064 178 F CB -0.258 38.709 39.000 -0.055 0.000 3.953 178 F HN 0.067 nan 8.300 nan 0.000 0.306 179 P HA 0.398 nan 4.420 nan 0.000 0.303 179 P C -0.752 176.113 177.300 -0.724 0.000 1.350 179 P CA -0.445 62.339 63.100 -0.526 0.000 0.880 179 P CB 0.941 32.476 31.700 -0.275 0.000 1.018 180 F N 4.074 123.694 119.950 -0.550 0.000 2.509 180 F HA 0.276 4.803 4.527 -0.000 0.000 0.350 180 F C 1.715 177.349 175.800 -0.277 0.000 1.220 180 F CA -0.471 57.261 58.000 -0.447 0.000 1.151 180 F CB -1.051 37.807 39.000 -0.237 0.000 1.379 180 F HN 0.451 nan 8.300 nan 0.000 0.610 181 R N 1.375 121.821 120.500 -0.090 0.000 3.134 181 R HA -0.321 4.019 4.340 -0.000 0.000 0.696 181 R C 0.772 177.046 176.300 -0.042 0.000 0.241 181 R CA 1.425 57.492 56.100 -0.055 0.000 2.129 181 R CB -0.219 30.058 30.300 -0.039 0.000 0.702 181 R HN 0.684 nan 8.270 nan 0.000 0.674 182 K N 0.000 120.381 120.400 -0.032 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 182 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543