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 1iw0_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 7 G C 0.000 174.888 174.900 -0.019 0.000 0.946 7 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 8 L N 2.024 123.230 121.223 -0.027 0.000 2.081 8 L HA -0.008 4.342 4.340 0.017 0.000 0.212 8 L C 2.893 179.722 176.870 -0.067 0.000 1.080 8 L CA 3.606 58.419 54.840 -0.045 0.000 0.754 8 L CB -0.442 41.589 42.059 -0.046 0.000 0.893 8 L HN 0.890 nan 8.230 nan 0.000 0.433 9 A N -1.508 121.290 122.820 -0.037 0.000 1.902 9 A HA -0.146 4.185 4.320 0.017 0.000 0.217 9 A C 2.269 179.849 177.584 -0.006 0.000 1.181 9 A CA 1.959 53.987 52.037 -0.015 0.000 0.623 9 A CB -1.028 18.006 19.000 0.056 0.000 0.818 9 A HN 0.296 nan 8.150 nan 0.000 0.443 10 V N -0.176 119.739 119.914 0.002 0.000 2.358 10 V HA -0.246 3.885 4.120 0.017 0.000 0.246 10 V C 2.507 178.595 176.094 -0.009 0.000 1.047 10 V CA 2.288 64.593 62.300 0.009 0.000 1.035 10 V CB -0.643 31.184 31.823 0.008 0.000 0.658 10 V HN 0.770 nan 8.190 nan 0.000 0.452 11 E N -0.110 120.074 120.200 -0.028 0.000 2.110 11 E HA -0.201 4.159 4.350 0.017 0.000 0.193 11 E C 2.241 178.809 176.600 -0.053 0.000 0.988 11 E CA 1.118 57.498 56.400 -0.034 0.000 0.804 11 E CB -0.108 29.572 29.700 -0.034 0.000 0.745 11 E HN 0.541 nan 8.360 nan 0.000 0.458 12 L N 0.701 121.857 121.223 -0.112 0.000 1.989 12 L HA -0.227 4.124 4.340 0.017 0.000 0.211 12 L C 2.759 179.615 176.870 -0.024 0.000 1.071 12 L CA 1.634 56.357 54.840 -0.195 0.000 0.749 12 L CB -0.370 41.310 42.059 -0.631 0.000 0.890 12 L HN 0.114 nan 8.230 nan 0.000 0.431 13 K N -0.305 120.122 120.400 0.045 0.000 2.026 13 K HA -0.227 4.104 4.320 0.017 0.000 0.208 13 K C 2.149 178.780 176.600 0.052 0.000 1.048 13 K CA 1.535 57.906 56.287 0.140 0.000 0.929 13 K CB -0.012 32.567 32.500 0.131 0.000 0.713 13 K HN 0.330 nan 8.250 nan 0.000 0.439 14 Q N -0.043 119.768 119.800 0.017 0.000 2.084 14 Q HA -0.136 4.214 4.340 0.017 0.000 0.202 14 Q C 2.123 178.111 176.000 -0.020 0.000 0.978 14 Q CA 1.962 57.762 55.803 -0.004 0.000 0.844 14 Q CB -0.040 28.694 28.738 -0.007 0.000 0.898 14 Q HN 0.432 nan 8.270 nan 0.000 0.426 15 S N -0.295 115.393 115.700 -0.021 0.000 2.481 15 S HA -0.068 4.413 4.470 0.017 0.000 0.231 15 S C 1.811 176.374 174.600 -0.061 0.000 0.996 15 S CA 1.169 59.349 58.200 -0.034 0.000 0.942 15 S CB -0.187 62.996 63.200 -0.028 0.000 0.768 15 S HN 0.443 nan 8.310 nan 0.000 0.520 16 T N -2.516 111.998 114.554 -0.067 0.000 3.085 16 T HA 0.636 4.996 4.350 0.017 0.000 0.264 16 T C 1.616 176.135 174.700 -0.302 0.000 1.019 16 T CA 0.216 62.178 62.100 -0.231 0.000 0.910 16 T CB 0.268 69.015 68.868 -0.201 0.000 1.059 16 T HN 0.382 nan 8.240 nan 0.000 0.542 17 A N 2.042 124.784 122.820 -0.130 0.000 1.902 17 A HA -0.147 4.183 4.320 0.017 0.000 0.217 17 A C 2.407 179.948 177.584 -0.070 0.000 1.181 17 A CA 1.743 53.732 52.037 -0.079 0.000 0.623 17 A CB -0.756 18.222 19.000 -0.037 0.000 0.818 17 A HN 0.637 nan 8.150 nan 0.000 0.443 18 Q N -0.517 119.227 119.800 -0.093 0.000 2.123 18 Q HA -0.043 4.307 4.340 0.017 0.000 0.199 18 Q C 2.089 178.030 176.000 -0.099 0.000 0.966 18 Q CA 1.436 57.195 55.803 -0.073 0.000 0.845 18 Q CB -0.362 28.333 28.738 -0.072 0.000 0.907 18 Q HN 0.545 nan 8.270 nan 0.000 0.439 19 A N 0.856 123.550 122.820 -0.210 0.000 1.933 19 A HA -0.230 4.100 4.320 0.017 0.000 0.218 19 A C 2.058 179.510 177.584 -0.220 0.000 1.175 19 A CA 1.543 53.423 52.037 -0.262 0.000 0.628 19 A CB -0.999 17.736 19.000 -0.442 0.000 0.814 19 A HN 0.629 nan 8.150 nan 0.000 0.444 20 H N 0.171 118.997 119.070 -0.406 0.000 2.357 20 H HA -0.075 4.493 4.556 0.020 0.000 0.301 20 H C 1.883 177.279 175.328 0.113 0.000 1.082 20 H CA 1.833 57.838 56.048 -0.072 0.000 1.342 20 H CB -0.049 29.685 29.762 -0.047 0.000 1.389 20 H HN 0.663 nan 8.280 nan 0.000 0.511 21 E N 0.639 120.980 120.200 0.234 0.000 2.085 21 E HA -0.202 4.159 4.350 0.017 0.000 0.194 21 E C 2.331 179.108 176.600 0.295 0.000 0.994 21 E CA 1.009 57.573 56.400 0.273 0.000 0.801 21 E CB -0.043 29.738 29.700 0.136 0.000 0.743 21 E HN 0.376 nan 8.360 nan 0.000 0.453 22 K N 0.914 121.407 120.400 0.155 0.000 2.103 22 K HA -0.158 4.172 4.320 0.017 0.000 0.207 22 K C 2.117 178.909 176.600 0.321 0.000 1.048 22 K CA 1.190 57.578 56.287 0.168 0.000 0.930 22 K CB -0.079 32.434 32.500 0.023 0.000 0.716 22 K HN 0.095 nan 8.250 nan 0.000 0.444 23 A N 1.261 124.264 122.820 0.305 0.000 1.873 23 A HA -0.163 4.167 4.320 0.017 0.000 0.215 23 A C 1.826 179.574 177.584 0.274 0.000 1.186 23 A CA 1.590 53.868 52.037 0.401 0.000 0.616 23 A CB -0.490 18.707 19.000 0.328 0.000 0.823 23 A HN 0.472 nan 8.150 nan 0.000 0.442 24 E N -0.920 119.374 120.200 0.157 0.000 2.130 24 E HA -0.243 4.118 4.350 0.017 0.000 0.196 24 E C 1.395 177.944 176.600 -0.084 0.000 0.998 24 E CA 1.670 58.087 56.400 0.028 0.000 0.806 24 E CB -0.240 29.484 29.700 0.040 0.000 0.738 24 E HN 0.835 nan 8.360 nan 0.000 0.459 25 H N -0.633 118.496 119.070 0.098 0.000 2.526 25 H HA 0.153 4.719 4.556 0.016 0.000 0.274 25 H C 0.328 175.714 175.328 0.097 0.000 0.999 25 H CA 0.016 56.112 56.048 0.080 0.000 1.157 25 H CB 0.396 30.205 29.762 0.079 0.000 1.407 25 H HN -0.091 nan 8.280 nan 0.000 0.568 26 S N 0.117 115.934 115.700 0.194 0.000 2.552 26 S HA -0.077 4.403 4.470 0.017 0.000 0.289 26 S C 1.514 176.150 174.600 0.059 0.000 1.304 26 S CA 0.035 58.330 58.200 0.159 0.000 1.063 26 S CB 0.739 64.017 63.200 0.130 0.000 0.848 26 S HN 0.391 nan 8.310 nan 0.000 0.499 27 T N 5.388 119.995 114.554 0.088 0.000 2.708 27 T HA -0.098 4.262 4.350 0.017 0.000 0.266 27 T C 1.243 175.950 174.700 0.012 0.000 1.037 27 T CA 1.841 63.973 62.100 0.053 0.000 1.146 27 T CB -0.523 68.393 68.868 0.079 0.000 0.865 27 T HN 0.731 nan 8.240 nan 0.000 0.435 28 F N 1.276 121.179 119.950 -0.077 0.000 2.075 28 F HA -0.087 4.451 4.527 0.018 0.000 0.297 28 F C 2.296 177.969 175.800 -0.212 0.000 1.113 28 F CA 1.412 59.346 58.000 -0.109 0.000 1.218 28 F CB -0.347 38.611 39.000 -0.070 0.000 0.984 28 F HN 0.013 nan 8.300 nan 0.000 0.472 29 M N -0.169 119.202 119.600 -0.382 0.000 2.175 29 M HA -0.099 4.391 4.480 0.017 0.000 0.264 29 M C 2.534 178.608 176.300 -0.376 0.000 1.063 29 M CA 1.750 56.695 55.300 -0.592 0.000 1.119 29 M CB -0.830 31.175 32.600 -0.991 0.000 1.377 29 M HN 0.250 nan 8.290 nan 0.000 0.415 30 S N -0.004 115.542 115.700 -0.256 0.000 2.353 30 S HA -0.190 4.291 4.470 0.017 0.000 0.222 30 S C 1.661 176.145 174.600 -0.193 0.000 1.035 30 S CA 2.001 60.090 58.200 -0.185 0.000 1.025 30 S CB -0.511 62.618 63.200 -0.118 0.000 0.902 30 S HN 0.534 nan 8.310 nan 0.000 0.440 31 D N 0.835 121.109 120.400 -0.210 0.000 2.123 31 D HA -0.073 4.578 4.640 0.017 0.000 0.196 31 D C 1.890 178.051 176.300 -0.232 0.000 0.992 31 D CA 0.882 54.762 54.000 -0.201 0.000 0.833 31 D CB -0.553 40.137 40.800 -0.183 0.000 0.954 31 D HN 0.346 nan 8.370 nan 0.000 0.455 32 L N 0.429 121.441 121.223 -0.351 0.000 1.994 32 L HA -0.103 4.248 4.340 0.017 0.000 0.208 32 L C 2.117 178.939 176.870 -0.080 0.000 1.071 32 L CA 1.483 56.181 54.840 -0.238 0.000 0.745 32 L CB -0.457 41.350 42.059 -0.419 0.000 0.892 32 L HN 0.036 nan 8.230 nan 0.000 0.431 33 L N -0.952 120.187 121.223 -0.139 0.000 2.291 33 L HA -0.153 4.198 4.340 0.017 0.000 0.214 33 L C 2.181 178.992 176.870 -0.097 0.000 1.120 33 L CA 0.930 55.723 54.840 -0.079 0.000 0.799 33 L CB -0.458 41.554 42.059 -0.079 0.000 0.925 33 L HN 0.253 nan 8.230 nan 0.000 0.446 34 K N -0.054 120.218 120.400 -0.213 0.000 2.487 34 K HA 0.108 4.438 4.320 0.017 0.000 0.192 34 K C 1.211 177.361 176.600 -0.750 0.000 1.027 34 K CA 0.570 56.673 56.287 -0.307 0.000 1.054 34 K CB 0.278 32.665 32.500 -0.188 0.000 0.824 34 K HN 0.372 nan 8.250 nan 0.000 0.510 35 G N 1.692 109.971 108.800 -0.868 0.000 2.141 35 G HA2 -0.292 3.678 3.960 0.017 0.000 0.242 35 G HA3 -0.292 3.678 3.960 0.017 0.000 0.242 35 G C 0.656 175.443 174.900 -0.189 0.000 0.982 35 G CA 0.101 44.656 45.100 -0.908 0.000 0.662 35 G HN 0.308 nan 8.290 nan 0.000 0.527 36 R N -0.685 119.746 120.500 -0.115 0.000 2.276 36 R HA 0.412 4.763 4.340 0.017 0.000 0.196 36 R C 1.775 178.064 176.300 -0.019 0.000 0.961 36 R CA 0.562 56.627 56.100 -0.058 0.000 1.024 36 R CB 0.074 30.321 30.300 -0.089 0.000 0.940 36 R HN 0.482 nan 8.270 nan 0.000 0.480 37 L N -1.753 119.474 121.223 0.007 0.000 2.695 37 L HA 0.594 4.944 4.340 0.017 0.000 0.211 37 L C 0.798 177.477 176.870 -0.318 0.000 1.839 37 L CA -0.566 54.197 54.840 -0.129 0.000 2.948 37 L CB 0.246 42.179 42.059 -0.210 0.000 2.799 37 L HN 0.124 nan 8.230 nan 0.000 0.731 38 G N -1.395 106.970 108.800 -0.725 0.000 2.430 38 G HA2 0.278 4.248 3.960 0.017 0.000 0.300 38 G HA3 0.278 4.248 3.960 0.017 0.000 0.300 38 G C -0.414 173.975 174.900 -0.850 0.000 1.330 38 G CA 0.068 44.528 45.100 -1.067 0.000 0.813 38 G HN 0.115 nan 8.290 nan 0.000 0.487 39 V N 0.764 120.369 119.914 -0.514 0.000 2.490 39 V HA 0.040 4.170 4.120 0.017 0.000 0.250 39 V C 2.912 178.991 176.094 -0.025 0.000 1.061 39 V CA 3.433 65.653 62.300 -0.133 0.000 1.064 39 V CB -0.685 31.132 31.823 -0.010 0.000 0.670 39 V HN 1.263 nan 8.190 nan 0.000 0.461 40 A N -0.283 122.490 122.820 -0.078 0.000 1.883 40 A HA -0.266 4.064 4.320 0.017 0.000 0.217 40 A C 1.987 179.569 177.584 -0.004 0.000 1.186 40 A CA 2.194 54.209 52.037 -0.037 0.000 0.624 40 A CB -0.600 18.377 19.000 -0.039 0.000 0.822 40 A HN 0.627 nan 8.150 nan 0.000 0.444 41 E N -1.234 118.968 120.200 0.003 0.000 2.106 41 E HA -0.080 4.281 4.350 0.017 0.000 0.192 41 E C 1.617 178.342 176.600 0.208 0.000 0.984 41 E CA 1.075 57.556 56.400 0.135 0.000 0.806 41 E CB -0.366 29.409 29.700 0.125 0.000 0.750 41 E HN 0.661 nan 8.360 nan 0.000 0.458 42 F N 1.265 121.202 119.950 -0.022 0.000 2.126 42 F HA -0.218 4.318 4.527 0.016 0.000 0.299 42 F C 1.982 177.782 175.800 -0.000 0.000 1.096 42 F CA 1.639 59.650 58.000 0.018 0.000 1.255 42 F CB -0.584 38.411 39.000 -0.009 0.000 0.997 42 F HN -0.073 nan 8.300 nan 0.000 0.479 43 T N 1.236 115.685 114.554 -0.176 0.000 2.821 43 T HA -0.126 4.234 4.350 0.017 0.000 0.267 43 T C 2.046 176.581 174.700 -0.276 0.000 1.046 43 T CA 1.106 63.015 62.100 -0.318 0.000 1.139 43 T CB -0.171 68.598 68.868 -0.165 0.000 0.871 43 T HN 0.144 nan 8.240 nan 0.000 0.454 44 R N 0.903 121.326 120.500 -0.128 0.000 2.081 44 R HA 0.029 4.379 4.340 0.017 0.000 0.235 44 R C 2.384 178.617 176.300 -0.111 0.000 1.131 44 R CA 0.816 56.861 56.100 -0.091 0.000 0.960 44 R CB -1.330 28.955 30.300 -0.025 0.000 0.856 44 R HN 0.341 nan 8.270 nan 0.000 0.436 45 L N 1.685 122.867 121.223 -0.068 0.000 2.012 45 L HA -0.177 4.173 4.340 0.017 0.000 0.210 45 L C 2.120 178.864 176.870 -0.211 0.000 1.073 45 L CA 1.869 56.688 54.840 -0.034 0.000 0.748 45 L CB -0.512 41.648 42.059 0.168 0.000 0.891 45 L HN 0.049 nan 8.230 nan 0.000 0.431 46 Q N -0.123 119.409 119.800 -0.447 0.000 2.167 46 Q HA -0.188 4.162 4.340 0.017 0.000 0.202 46 Q C 2.157 177.904 176.000 -0.421 0.000 0.970 46 Q CA 1.616 57.079 55.803 -0.567 0.000 0.855 46 Q CB -0.202 28.059 28.738 -0.795 0.000 0.911 46 Q HN 0.691 nan 8.270 nan 0.000 0.438 47 E N 0.160 120.155 120.200 -0.341 0.000 2.047 47 E HA -0.171 4.190 4.350 0.017 0.000 0.191 47 E C 2.074 178.636 176.600 -0.063 0.000 0.987 47 E CA 0.759 57.028 56.400 -0.218 0.000 0.799 47 E CB 0.126 29.729 29.700 -0.162 0.000 0.752 47 E HN 0.258 nan 8.360 nan 0.000 0.449 48 Q N 0.147 119.898 119.800 -0.083 0.000 2.084 48 Q HA -0.132 4.218 4.340 0.017 0.000 0.202 48 Q C 2.225 178.066 176.000 -0.264 0.000 0.978 48 Q CA 1.425 57.209 55.803 -0.033 0.000 0.844 48 Q CB -0.461 28.309 28.738 0.053 0.000 0.898 48 Q HN 0.266 nan 8.270 nan 0.000 0.426 49 A N 0.060 122.594 122.820 -0.476 0.000 1.902 49 A HA -0.193 4.137 4.320 0.017 0.000 0.217 49 A C 1.892 179.086 177.584 -0.651 0.000 1.181 49 A CA 1.384 52.782 52.037 -1.066 0.000 0.623 49 A CB -1.115 17.489 19.000 -0.660 0.000 0.818 49 A HN 0.551 nan 8.150 nan 0.000 0.443 50 W N 0.701 121.720 121.300 -0.468 0.000 2.338 50 W HA -0.180 4.487 4.660 0.013 0.000 0.304 50 W C 1.726 178.140 176.519 -0.175 0.000 1.212 50 W CA 1.950 59.133 57.345 -0.269 0.000 1.264 50 W CB -0.335 28.982 29.460 -0.238 0.000 1.142 50 W HN 0.273 nan 8.180 nan 0.000 0.512 51 L N -0.004 121.113 121.223 -0.176 0.000 1.994 51 L HA -0.224 4.127 4.340 0.017 0.000 0.208 51 L C 2.649 179.323 176.870 -0.326 0.000 1.071 51 L CA 2.076 56.753 54.840 -0.272 0.000 0.745 51 L CB -1.431 40.608 42.059 -0.033 0.000 0.892 51 L HN 0.168 nan 8.230 nan 0.000 0.431 52 F N -2.209 117.561 119.950 -0.299 0.000 2.293 52 F HA -0.094 4.440 4.527 0.012 0.000 0.297 52 F C 2.184 177.671 175.800 -0.523 0.000 1.089 52 F CA 0.481 58.159 58.000 -0.536 0.000 1.377 52 F CB -1.317 37.166 39.000 -0.863 0.000 1.051 52 F HN -0.101 nan 8.300 nan 0.000 0.511 53 Y N 1.546 121.608 120.300 -0.397 0.000 2.242 53 Y HA -0.142 4.417 4.550 0.015 0.000 0.291 53 Y C 2.681 178.435 175.900 -0.244 0.000 1.137 53 Y CA 2.026 59.989 58.100 -0.228 0.000 1.181 53 Y CB -0.970 37.375 38.460 -0.191 0.000 0.989 53 Y HN 0.112 nan 8.280 nan 0.000 0.527 54 T N -0.268 114.105 114.554 -0.302 0.000 2.684 54 T HA -0.261 4.099 4.350 0.017 0.000 0.267 54 T C 2.191 176.754 174.700 -0.228 0.000 1.036 54 T CA 1.451 63.335 62.100 -0.361 0.000 1.148 54 T CB -0.601 67.841 68.868 -0.710 0.000 0.863 54 T HN 0.453 nan 8.240 nan 0.000 0.436 55 A N 1.180 123.849 122.820 -0.250 0.000 1.898 55 A HA 0.022 4.352 4.320 0.017 0.000 0.216 55 A C 2.237 179.725 177.584 -0.161 0.000 1.181 55 A CA 1.254 53.169 52.037 -0.204 0.000 0.620 55 A CB -0.814 18.037 19.000 -0.248 0.000 0.819 55 A HN 0.413 nan 8.150 nan 0.000 0.442 56 L N 0.317 121.431 121.223 -0.182 0.000 2.042 56 L HA -0.175 4.175 4.340 0.017 0.000 0.210 56 L C 2.021 178.916 176.870 0.041 0.000 1.076 56 L CA 2.542 57.318 54.840 -0.107 0.000 0.749 56 L CB -0.714 41.244 42.059 -0.169 0.000 0.893 56 L HN 0.528 nan 8.230 nan 0.000 0.432 57 E N -1.148 119.094 120.200 0.071 0.000 2.268 57 E HA -0.212 4.149 4.350 0.017 0.000 0.195 57 E C 2.121 178.763 176.600 0.071 0.000 0.995 57 E CA 0.949 57.428 56.400 0.131 0.000 0.836 57 E CB -0.062 29.728 29.700 0.151 0.000 0.763 57 E HN 0.673 nan 8.360 nan 0.000 0.491 58 Q N 0.165 119.973 119.800 0.013 0.000 2.079 58 Q HA -0.090 4.261 4.340 0.017 0.000 0.200 58 Q C 2.246 178.257 176.000 0.018 0.000 0.974 58 Q CA 1.251 57.056 55.803 0.002 0.000 0.840 58 Q CB -0.085 28.632 28.738 -0.035 0.000 0.898 58 Q HN 0.231 nan 8.270 nan 0.000 0.430 59 A N 0.383 123.211 122.820 0.013 0.000 1.898 59 A HA -0.118 4.212 4.320 0.017 0.000 0.216 59 A C 2.328 179.961 177.584 0.082 0.000 1.181 59 A CA 1.143 53.196 52.037 0.028 0.000 0.620 59 A CB -0.636 18.362 19.000 -0.004 0.000 0.819 59 A HN 0.198 nan 8.150 nan 0.000 0.442 60 V N 0.730 120.725 119.914 0.134 0.000 2.332 60 V HA -0.263 3.867 4.120 0.017 0.000 0.248 60 V C 2.180 178.346 176.094 0.120 0.000 1.055 60 V CA 2.347 64.755 62.300 0.180 0.000 1.038 60 V CB -0.837 31.153 31.823 0.279 0.000 0.651 60 V HN 0.486 nan 8.190 nan 0.000 0.450 61 D N 0.350 120.806 120.400 0.094 0.000 2.117 61 D HA -0.126 4.525 4.640 0.017 0.000 0.197 61 D C 2.221 178.555 176.300 0.057 0.000 0.987 61 D CA 1.695 55.737 54.000 0.069 0.000 0.829 61 D CB -0.345 40.487 40.800 0.053 0.000 0.961 61 D HN 0.447 nan 8.370 nan 0.000 0.460 62 A N 0.447 123.297 122.820 0.050 0.000 1.873 62 A HA -0.117 4.214 4.320 0.017 0.000 0.215 62 A C 2.526 180.141 177.584 0.051 0.000 1.186 62 A CA 1.193 53.254 52.037 0.040 0.000 0.616 62 A CB -0.725 18.290 19.000 0.026 0.000 0.823 62 A HN 0.145 nan 8.150 nan 0.000 0.442 63 V N 0.092 120.047 119.914 0.068 0.000 2.358 63 V HA -0.225 3.905 4.120 0.017 0.000 0.246 63 V C 2.631 178.793 176.094 0.112 0.000 1.047 63 V CA 2.132 64.487 62.300 0.092 0.000 1.035 63 V CB -0.814 31.079 31.823 0.117 0.000 0.658 63 V HN 0.645 nan 8.190 nan 0.000 0.452 64 R N 0.362 120.917 120.500 0.092 0.000 2.091 64 R HA -0.196 4.154 4.340 0.017 0.000 0.238 64 R C 2.241 178.578 176.300 0.061 0.000 1.136 64 R CA 1.801 57.944 56.100 0.071 0.000 0.959 64 R CB -0.401 29.933 30.300 0.057 0.000 0.856 64 R HN 0.494 nan 8.270 nan 0.000 0.437 65 A N 0.377 123.230 122.820 0.055 0.000 1.969 65 A HA -0.140 4.191 4.320 0.017 0.000 0.218 65 A C 2.087 179.699 177.584 0.047 0.000 1.169 65 A CA 1.670 53.733 52.037 0.043 0.000 0.635 65 A CB -0.522 18.499 19.000 0.036 0.000 0.810 65 A HN 0.599 nan 8.150 nan 0.000 0.445 66 S N -1.477 114.259 115.700 0.060 0.000 2.474 66 S HA 0.265 4.745 4.470 0.017 0.000 0.235 66 S C 1.497 176.148 174.600 0.086 0.000 0.997 66 S CA 1.376 59.616 58.200 0.066 0.000 0.949 66 S CB -0.504 62.735 63.200 0.066 0.000 0.766 66 S HN 1.977 nan 8.310 nan 0.000 0.517 67 G N 0.038 108.893 108.800 0.091 0.000 2.144 67 G HA2 -0.223 3.747 3.960 0.017 0.000 0.218 67 G HA3 -0.223 3.747 3.960 0.017 0.000 0.218 67 G C -0.245 174.721 174.900 0.111 0.000 0.988 67 G CA 0.007 45.153 45.100 0.077 0.000 0.659 67 G HN 0.616 nan 8.290 nan 0.000 0.522 68 F N 1.259 121.205 119.950 -0.008 0.000 2.420 68 F HA 0.579 5.116 4.527 0.017 0.000 0.342 68 F C 1.015 176.797 175.800 -0.030 0.000 1.113 68 F CA 0.235 58.227 58.000 -0.013 0.000 1.059 68 F CB 1.477 40.477 39.000 0.000 0.000 1.128 68 F HN 1.324 nan 8.300 nan 0.000 0.475 69 A N 3.826 126.291 122.820 -0.591 0.000 2.783 69 A HA -0.295 4.035 4.320 0.017 0.000 0.292 69 A C 1.530 178.993 177.584 -0.203 0.000 1.495 69 A CA 1.461 53.243 52.037 -0.425 0.000 0.787 69 A CB -2.404 16.386 19.000 -0.350 0.000 1.017 69 A HN 0.932 nan 8.150 nan 0.000 0.516 70 E N 0.208 120.324 120.200 -0.142 0.000 2.058 70 E HA -0.229 4.132 4.350 0.017 0.000 0.194 70 E C 2.324 178.873 176.600 -0.085 0.000 0.997 70 E CA 1.673 58.027 56.400 -0.077 0.000 0.801 70 E CB -0.234 29.436 29.700 -0.049 0.000 0.746 70 E HN 1.228 nan 8.360 nan 0.000 0.450 71 S N 0.793 116.425 115.700 -0.112 0.000 2.447 71 S HA -0.118 4.362 4.470 0.017 0.000 0.233 71 S C 1.991 176.516 174.600 -0.126 0.000 1.006 71 S CA 0.576 58.714 58.200 -0.103 0.000 0.957 71 S CB -0.137 62.995 63.200 -0.112 0.000 0.773 71 S HN 0.134 nan 8.310 nan 0.000 0.507 72 L N 1.058 122.169 121.223 -0.188 0.000 2.095 72 L HA 0.351 4.701 4.340 0.017 0.000 0.204 72 L C 1.080 177.854 176.870 -0.160 0.000 1.080 72 L CA 1.268 55.955 54.840 -0.255 0.000 0.759 72 L CB -0.398 41.429 42.059 -0.385 0.000 0.914 72 L HN 0.339 nan 8.230 nan 0.000 0.439 73 L N 1.270 122.393 121.223 -0.166 0.000 2.672 73 L HA 0.098 4.448 4.340 0.017 0.000 0.238 73 L C -0.215 176.691 176.870 0.059 0.000 1.392 73 L CA -0.373 54.418 54.840 -0.082 0.000 1.238 73 L CB -1.173 40.846 42.059 -0.066 0.000 1.548 73 L HN 0.141 nan 8.230 nan 0.000 0.423 74 D N 2.338 122.808 120.400 0.117 0.000 2.382 74 D HA 0.049 4.699 4.640 0.017 0.000 0.259 74 D C -1.331 175.029 176.300 0.099 0.000 1.224 74 D CA -1.823 52.252 54.000 0.126 0.000 0.894 74 D CB 1.485 42.419 40.800 0.224 0.000 1.127 74 D HN 0.058 nan 8.370 nan 0.000 0.487 75 P HA -0.065 nan 4.420 nan 0.000 0.222 75 P C 0.944 178.275 177.300 0.052 0.000 1.147 75 P CA 0.872 64.008 63.100 0.061 0.000 0.790 75 P CB 0.079 31.813 31.700 0.056 0.000 0.780 76 A N -0.236 122.623 122.820 0.066 0.000 2.076 76 A HA -0.149 4.181 4.320 0.017 0.000 0.220 76 A C 2.066 179.689 177.584 0.065 0.000 1.160 76 A CA 1.206 53.280 52.037 0.061 0.000 0.653 76 A CB -1.569 17.476 19.000 0.074 0.000 0.801 76 A HN 0.188 nan 8.150 nan 0.000 0.455 77 L N -0.446 120.796 121.223 0.032 0.000 2.376 77 L HA -0.064 4.287 4.340 0.017 0.000 0.219 77 L C 0.368 177.239 176.870 0.002 0.000 1.133 77 L CA -0.088 54.752 54.840 -0.000 0.000 0.816 77 L CB -0.745 41.079 42.059 -0.391 0.000 0.933 77 L HN 0.386 nan 8.230 nan 0.000 0.449 78 N N 0.810 119.517 118.700 0.012 0.000 2.294 78 N HA -0.074 4.676 4.740 0.017 0.000 0.263 78 N C 0.773 176.308 175.510 0.041 0.000 1.281 78 N CA -0.156 52.950 53.050 0.092 0.000 0.846 78 N CB 0.533 39.065 38.487 0.076 0.000 1.061 78 N HN 0.137 nan 8.380 nan 0.000 0.478 79 R N 2.027 122.572 120.500 0.074 0.000 2.307 79 R HA 0.116 4.467 4.340 0.017 0.000 0.200 79 R C 1.592 177.872 176.300 -0.035 0.000 0.893 79 R CA 0.131 56.150 56.100 -0.135 0.000 1.042 79 R CB -0.430 29.600 30.300 -0.451 0.000 1.059 79 R HN 0.592 nan 8.270 nan 0.000 0.530 80 A N 1.634 124.492 122.820 0.062 0.000 1.908 80 A HA -0.187 4.144 4.320 0.017 0.000 0.218 80 A C 1.753 179.491 177.584 0.257 0.000 1.181 80 A CA 1.584 53.694 52.037 0.122 0.000 0.627 80 A CB -0.152 18.859 19.000 0.019 0.000 0.818 80 A HN 0.147 nan 8.150 nan 0.000 0.445 81 E N -0.206 120.091 120.200 0.162 0.000 2.072 81 E HA -0.070 4.291 4.350 0.017 0.000 0.191 81 E C 1.980 178.634 176.600 0.091 0.000 0.985 81 E CA 1.166 57.659 56.400 0.155 0.000 0.801 81 E CB -0.698 29.061 29.700 0.097 0.000 0.750 81 E HN 0.333 nan 8.360 nan 0.000 0.452 82 V N 1.015 120.943 119.914 0.023 0.000 2.343 82 V HA -0.243 3.887 4.120 0.017 0.000 0.247 82 V C 2.313 178.386 176.094 -0.035 0.000 1.051 82 V CA 1.471 63.751 62.300 -0.033 0.000 1.036 82 V CB -0.540 31.210 31.823 -0.123 0.000 0.654 82 V HN 0.220 nan 8.190 nan 0.000 0.451 83 L N -0.032 121.189 121.223 -0.004 0.000 2.042 83 L HA -0.203 4.148 4.340 0.017 0.000 0.210 83 L C 2.710 179.483 176.870 -0.163 0.000 1.076 83 L CA 1.634 56.434 54.840 -0.067 0.000 0.749 83 L CB -0.661 41.395 42.059 -0.005 0.000 0.893 83 L HN 0.382 nan 8.230 nan 0.000 0.432 84 A N -0.127 122.673 122.820 -0.034 0.000 1.908 84 A HA -0.227 4.103 4.320 0.017 0.000 0.218 84 A C 2.335 179.898 177.584 -0.036 0.000 1.181 84 A CA 1.575 53.554 52.037 -0.096 0.000 0.627 84 A CB -0.474 18.617 19.000 0.152 0.000 0.818 84 A HN 0.349 nan 8.150 nan 0.000 0.445 85 R N -0.450 120.044 120.500 -0.009 0.000 2.075 85 R HA -0.111 4.239 4.340 0.017 0.000 0.232 85 R C 1.596 177.860 176.300 -0.059 0.000 1.126 85 R CA 1.388 57.485 56.100 -0.006 0.000 0.963 85 R CB -0.439 29.864 30.300 0.005 0.000 0.858 85 R HN 0.475 nan 8.270 nan 0.000 0.435 86 D N 0.922 121.255 120.400 -0.112 0.000 2.123 86 D HA -0.146 4.504 4.640 0.017 0.000 0.196 86 D C 1.980 178.148 176.300 -0.220 0.000 0.992 86 D CA 1.098 55.020 54.000 -0.130 0.000 0.833 86 D CB -0.173 40.544 40.800 -0.139 0.000 0.954 86 D HN 0.177 nan 8.370 nan 0.000 0.455 87 L N 0.740 121.709 121.223 -0.423 0.000 2.093 87 L HA -0.146 4.204 4.340 0.017 0.000 0.208 87 L C 1.927 178.540 176.870 -0.429 0.000 1.085 87 L CA 0.858 55.264 54.840 -0.724 0.000 0.755 87 L CB -0.238 40.828 42.059 -1.656 0.000 0.904 87 L HN -0.094 nan 8.230 nan 0.000 0.435 88 D N 0.385 120.734 120.400 -0.085 0.000 2.117 88 D HA -0.168 4.482 4.640 0.017 0.000 0.197 88 D C 2.179 178.499 176.300 0.033 0.000 0.987 88 D CA 1.242 55.325 54.000 0.139 0.000 0.829 88 D CB 0.004 40.886 40.800 0.138 0.000 0.961 88 D HN 0.306 nan 8.370 nan 0.000 0.460 89 K N 0.134 120.523 120.400 -0.017 0.000 2.031 89 K HA 0.004 4.335 4.320 0.017 0.000 0.205 89 K C 2.381 178.970 176.600 -0.017 0.000 1.049 89 K CA 0.499 56.782 56.287 -0.007 0.000 0.939 89 K CB -0.160 32.339 32.500 -0.001 0.000 0.717 89 K HN 0.101 nan 8.250 nan 0.000 0.438 90 L N 1.326 122.514 121.223 -0.058 0.000 2.083 90 L HA -0.185 4.165 4.340 0.017 0.000 0.209 90 L C 1.806 178.648 176.870 -0.047 0.000 1.083 90 L CA 1.017 55.827 54.840 -0.050 0.000 0.752 90 L CB -0.316 41.684 42.059 -0.098 0.000 0.899 90 L HN 0.247 nan 8.230 nan 0.000 0.433 91 N N -0.734 117.930 118.700 -0.060 0.000 2.373 91 N HA 0.031 4.782 4.740 0.017 0.000 0.181 91 N C 1.466 176.998 175.510 0.038 0.000 1.082 91 N CA 1.028 54.076 53.050 -0.002 0.000 0.885 91 N CB 1.077 39.591 38.487 0.045 0.000 0.977 91 N HN 0.418 nan 8.380 nan 0.000 0.462 92 G N 0.649 109.471 108.800 0.036 0.000 2.217 92 G HA2 -0.279 3.692 3.960 0.017 0.000 0.246 92 G HA3 -0.279 3.692 3.960 0.017 0.000 0.246 92 G C 0.181 175.108 174.900 0.044 0.000 0.990 92 G CA 0.688 45.809 45.100 0.034 0.000 0.627 92 G HN 0.671 nan 8.290 nan 0.000 0.522 93 S N -1.926 113.821 115.700 0.079 0.000 2.703 93 S HA 0.667 5.147 4.470 0.017 0.000 0.273 93 S C 0.631 175.296 174.600 0.109 0.000 1.178 93 S CA 0.766 59.001 58.200 0.058 0.000 0.838 93 S CB 0.877 64.086 63.200 0.015 0.000 1.178 93 S HN 1.597 nan 8.310 nan 0.000 0.494 94 S N -0.434 115.244 115.700 -0.037 0.000 2.634 94 S HA 0.197 4.678 4.470 0.017 0.000 0.221 94 S C 0.627 174.912 174.600 -0.525 0.000 0.952 94 S CA -0.225 57.803 58.200 -0.286 0.000 0.930 94 S CB -0.342 62.690 63.200 -0.280 0.000 0.780 94 S HN 0.578 nan 8.310 nan 0.000 0.498 95 E N 2.005 122.066 120.200 -0.232 0.000 2.268 95 E HA -0.096 4.264 4.350 0.017 0.000 0.195 95 E C 1.704 178.177 176.600 -0.212 0.000 0.995 95 E CA 0.860 57.141 56.400 -0.199 0.000 0.836 95 E CB -0.467 29.190 29.700 -0.072 0.000 0.763 95 E HN 0.961 nan 8.360 nan 0.000 0.491 96 W N 1.373 122.595 121.300 -0.131 0.000 2.350 96 W HA -0.118 4.551 4.660 0.015 0.000 0.289 96 W C 1.419 177.837 176.519 -0.170 0.000 1.215 96 W CA 0.490 57.746 57.345 -0.149 0.000 1.236 96 W CB -1.012 28.335 29.460 -0.188 0.000 1.130 96 W HN 0.013 nan 8.180 nan 0.000 0.541 97 R N 0.822 120.727 120.500 -0.992 0.000 2.117 97 R HA -0.121 4.229 4.340 0.017 0.000 0.243 97 R C 2.357 178.477 176.300 -0.299 0.000 1.143 97 R CA 2.136 57.718 56.100 -0.862 0.000 0.968 97 R CB -0.432 29.238 30.300 -1.049 0.000 0.863 97 R HN 0.090 nan 8.270 nan 0.000 0.444 98 S N -0.437 115.124 115.700 -0.233 0.000 2.503 98 S HA 0.066 4.546 4.470 0.017 0.000 0.215 98 S C 1.612 176.183 174.600 -0.048 0.000 1.003 98 S CA -0.012 58.120 58.200 -0.112 0.000 0.910 98 S CB 0.373 63.503 63.200 -0.117 0.000 0.790 98 S HN 0.303 nan 8.310 nan 0.000 0.514 99 R N 1.837 122.319 120.500 -0.030 0.000 2.112 99 R HA 0.157 4.507 4.340 0.017 0.000 0.216 99 R C 0.866 177.192 176.300 0.045 0.000 1.080 99 R CA 0.287 56.394 56.100 0.012 0.000 0.996 99 R CB -0.268 30.047 30.300 0.025 0.000 0.902 99 R HN 0.465 nan 8.270 nan 0.000 0.449 100 I N 1.611 122.233 120.570 0.086 0.000 2.692 100 I HA 0.162 4.342 4.170 0.017 0.000 0.284 100 I C -0.533 175.642 176.117 0.096 0.000 1.159 100 I CA -0.234 61.134 61.300 0.113 0.000 1.423 100 I CB 1.167 39.286 38.000 0.197 0.000 1.380 100 I HN 0.049 nan 8.210 nan 0.000 0.580 101 T N 2.536 117.136 114.554 0.077 0.000 2.893 101 T HA 0.745 5.105 4.350 0.017 0.000 0.293 101 T C -0.247 174.490 174.700 0.061 0.000 1.027 101 T CA -0.760 61.378 62.100 0.063 0.000 0.988 101 T CB 1.603 70.494 68.868 0.039 0.000 1.043 101 T HN 0.976 nan 8.240 nan 0.000 0.461 102 A N 2.731 125.586 122.820 0.057 0.000 2.450 102 A HA 0.589 4.919 4.320 0.017 0.000 0.255 102 A C 0.936 178.542 177.584 0.037 0.000 1.096 102 A CA -0.415 51.652 52.037 0.050 0.000 0.778 102 A CB -0.451 18.570 19.000 0.036 0.000 1.031 102 A HN 1.384 nan 8.150 nan 0.000 0.494 103 S N 2.817 118.540 115.700 0.037 0.000 2.600 103 S HA 0.291 4.772 4.470 0.017 0.000 0.265 103 S C -1.854 172.763 174.600 0.029 0.000 1.325 103 S CA -0.637 57.578 58.200 0.025 0.000 1.002 103 S CB 0.221 63.431 63.200 0.016 0.000 0.921 103 S HN 0.456 nan 8.310 nan 0.000 0.554 104 P HA -0.075 nan 4.420 nan 0.000 0.216 104 P C 1.576 178.900 177.300 0.040 0.000 1.150 104 P CA 1.936 65.054 63.100 0.029 0.000 0.843 104 P CB -0.285 31.432 31.700 0.028 0.000 0.787 105 A N -0.680 122.166 122.820 0.045 0.000 1.902 105 A HA -0.161 4.169 4.320 0.017 0.000 0.217 105 A C 2.323 179.948 177.584 0.069 0.000 1.181 105 A CA 1.874 53.948 52.037 0.062 0.000 0.623 105 A CB -1.678 17.347 19.000 0.041 0.000 0.818 105 A HN 0.056 nan 8.150 nan 0.000 0.443 106 V N 0.065 120.026 119.914 0.077 0.000 2.548 106 V HA -0.217 3.913 4.120 0.017 0.000 0.249 106 V C 2.367 178.472 176.094 0.018 0.000 1.055 106 V CA 1.726 64.085 62.300 0.098 0.000 1.065 106 V CB -0.648 31.251 31.823 0.126 0.000 0.681 106 V HN 0.558 nan 8.190 nan 0.000 0.462 107 I N 0.070 120.645 120.570 0.009 0.000 2.179 107 I HA -0.235 3.945 4.170 0.017 0.000 0.242 107 I C 2.297 178.383 176.117 -0.051 0.000 1.088 107 I CA 1.620 62.909 61.300 -0.019 0.000 1.357 107 I CB -0.431 37.568 38.000 -0.002 0.000 1.051 107 I HN 0.303 nan 8.210 nan 0.000 0.409 108 D N -0.095 120.281 120.400 -0.039 0.000 2.117 108 D HA -0.212 4.438 4.640 0.017 0.000 0.198 108 D C 1.987 178.071 176.300 -0.361 0.000 0.982 108 D CA 1.236 55.186 54.000 -0.084 0.000 0.828 108 D CB -0.292 40.549 40.800 0.069 0.000 0.967 108 D HN 0.275 nan 8.370 nan 0.000 0.464 109 Y N 1.870 121.784 120.300 -0.645 0.000 2.114 109 Y HA -0.171 4.387 4.550 0.014 0.000 0.284 109 Y C 2.334 177.882 175.900 -0.587 0.000 1.143 109 Y CA 0.567 58.074 58.100 -0.988 0.000 1.135 109 Y CB -0.712 37.368 38.460 -0.634 0.000 0.980 109 Y HN -0.212 nan 8.280 nan 0.000 0.499 110 V N 1.165 120.920 119.914 -0.265 0.000 2.332 110 V HA -0.335 3.796 4.120 0.017 0.000 0.248 110 V C 2.251 178.222 176.094 -0.205 0.000 1.055 110 V CA 2.096 64.240 62.300 -0.259 0.000 1.038 110 V CB -0.736 30.982 31.823 -0.176 0.000 0.651 110 V HN 0.388 nan 8.190 nan 0.000 0.450 111 N N 0.139 118.741 118.700 -0.164 0.000 2.104 111 N HA -0.193 4.558 4.740 0.017 0.000 0.190 111 N C 1.967 177.405 175.510 -0.119 0.000 1.024 111 N CA 1.454 54.435 53.050 -0.114 0.000 0.853 111 N CB -0.470 37.973 38.487 -0.073 0.000 1.008 111 N HN 0.347 nan 8.380 nan 0.000 0.424 112 R N 1.169 121.563 120.500 -0.178 0.000 2.075 112 R HA 0.107 4.457 4.340 0.017 0.000 0.232 112 R C 2.111 178.317 176.300 -0.156 0.000 1.126 112 R CA 0.936 56.963 56.100 -0.122 0.000 0.963 112 R CB -0.777 29.447 30.300 -0.127 0.000 0.858 112 R HN 0.222 nan 8.270 nan 0.000 0.435 113 L N 0.234 121.304 121.223 -0.255 0.000 2.083 113 L HA -0.144 4.207 4.340 0.017 0.000 0.209 113 L C 2.264 179.040 176.870 -0.157 0.000 1.083 113 L CA 1.765 56.443 54.840 -0.269 0.000 0.752 113 L CB -0.438 41.417 42.059 -0.339 0.000 0.899 113 L HN 0.319 nan 8.230 nan 0.000 0.433 114 E N -0.245 119.876 120.200 -0.131 0.000 2.106 114 E HA -0.264 4.097 4.350 0.017 0.000 0.192 114 E C 2.046 178.613 176.600 -0.055 0.000 0.984 114 E CA 1.067 57.416 56.400 -0.086 0.000 0.806 114 E CB 0.001 29.653 29.700 -0.080 0.000 0.750 114 E HN 0.461 nan 8.360 nan 0.000 0.458 115 E N 0.944 121.115 120.200 -0.048 0.000 2.051 115 E HA -0.201 4.159 4.350 0.017 0.000 0.192 115 E C 2.061 178.656 176.600 -0.007 0.000 0.991 115 E CA 0.945 57.335 56.400 -0.017 0.000 0.799 115 E CB -0.021 29.680 29.700 0.003 0.000 0.748 115 E HN 0.207 nan 8.360 nan 0.000 0.449 116 I N 0.631 121.191 120.570 -0.016 0.000 2.226 116 I HA -0.277 3.904 4.170 0.017 0.000 0.245 116 I C 2.853 178.967 176.117 -0.006 0.000 1.100 116 I CA 1.060 62.361 61.300 0.002 0.000 1.374 116 I CB -0.321 37.672 38.000 -0.012 0.000 1.057 116 I HN 0.142 nan 8.210 nan 0.000 0.413 117 R N 1.035 121.521 120.500 -0.023 0.000 2.070 117 R HA -0.210 4.140 4.340 0.017 0.000 0.233 117 R C 1.779 178.073 176.300 -0.010 0.000 1.137 117 R CA 2.245 58.336 56.100 -0.015 0.000 0.945 117 R CB -0.218 30.065 30.300 -0.029 0.000 0.845 117 R HN 0.269 nan 8.270 nan 0.000 0.430 118 D N 0.102 120.494 120.400 -0.015 0.000 2.224 118 D HA -0.082 4.569 4.640 0.017 0.000 0.205 118 D C 1.212 177.507 176.300 -0.008 0.000 0.965 118 D CA 0.838 54.832 54.000 -0.011 0.000 0.852 118 D CB -0.264 40.528 40.800 -0.014 0.000 0.947 118 D HN 0.257 nan 8.370 nan 0.000 0.494 119 N N -0.014 118.682 118.700 -0.007 0.000 2.463 119 N HA -0.040 4.711 4.740 0.017 0.000 0.181 119 N C 0.213 175.713 175.510 -0.016 0.000 1.078 119 N CA 0.122 53.167 53.050 -0.009 0.000 0.902 119 N CB 0.490 38.976 38.487 -0.001 0.000 0.970 119 N HN -0.151 nan 8.380 nan 0.000 0.451 120 V N 1.243 121.150 119.914 -0.012 0.000 5.820 120 V HA -0.228 3.902 4.120 0.017 0.000 0.300 120 V C -0.125 175.938 176.094 -0.051 0.000 0.585 120 V CA 0.553 62.842 62.300 -0.019 0.000 0.629 120 V CB -1.734 30.081 31.823 -0.013 0.000 0.291 120 V HN 0.331 nan 8.190 nan 0.000 0.887 121 D N 1.332 121.711 120.400 -0.034 0.000 2.468 121 D HA 0.450 5.100 4.640 0.017 0.000 0.218 121 D C 1.371 177.609 176.300 -0.104 0.000 1.155 121 D CA 0.684 54.657 54.000 -0.045 0.000 0.924 121 D CB 1.129 41.964 40.800 0.059 0.000 1.029 121 D HN 0.368 nan 8.370 nan 0.000 0.515 122 G N 4.343 112.937 108.800 -0.342 0.000 2.459 122 G HA2 -0.202 3.768 3.960 0.017 0.000 0.217 122 G HA3 -0.202 3.768 3.960 0.017 0.000 0.217 122 G C -0.794 173.921 174.900 -0.309 0.000 1.183 122 G CA 0.381 45.130 45.100 -0.585 0.000 0.776 122 G HN 0.436 nan 8.290 nan 0.000 0.552 123 P HA -0.045 nan 4.420 nan 0.000 0.215 123 P C 2.207 179.546 177.300 0.065 0.000 1.153 123 P CA 2.063 65.186 63.100 0.038 0.000 0.853 123 P CB -0.179 31.576 31.700 0.091 0.000 0.788 124 A N -0.058 122.785 122.820 0.038 0.000 1.933 124 A HA -0.163 4.167 4.320 0.017 0.000 0.218 124 A C 2.151 179.863 177.584 0.213 0.000 1.175 124 A CA 1.248 53.305 52.037 0.032 0.000 0.628 124 A CB -1.681 17.360 19.000 0.069 0.000 0.814 124 A HN 0.142 nan 8.150 nan 0.000 0.444 125 L N 0.238 121.571 121.223 0.184 0.000 2.017 125 L HA -0.107 4.244 4.340 0.017 0.000 0.208 125 L C 2.382 179.446 176.870 0.323 0.000 1.073 125 L CA 2.083 57.069 54.840 0.243 0.000 0.745 125 L CB -0.923 41.241 42.059 0.175 0.000 0.894 125 L HN 0.252 nan 8.230 nan 0.000 0.432 126 V N 0.898 120.980 119.914 0.280 0.000 2.392 126 V HA -0.291 3.839 4.120 0.017 0.000 0.249 126 V C 3.048 179.341 176.094 0.332 0.000 1.059 126 V CA 1.583 64.059 62.300 0.294 0.000 1.051 126 V CB -1.167 30.809 31.823 0.254 0.000 0.658 126 V HN 0.606 nan 8.190 nan 0.000 0.455 127 A N -1.038 121.924 122.820 0.236 0.000 1.883 127 A HA -0.282 4.048 4.320 0.017 0.000 0.217 127 A C 2.138 179.843 177.584 0.202 0.000 1.186 127 A CA 2.025 54.166 52.037 0.173 0.000 0.624 127 A CB -0.821 18.187 19.000 0.013 0.000 0.822 127 A HN 0.674 nan 8.150 nan 0.000 0.444 128 H N -2.016 117.193 119.070 0.232 0.000 2.389 128 H HA -0.122 4.444 4.556 0.016 0.000 0.299 128 H C 2.097 177.555 175.328 0.216 0.000 1.081 128 H CA 1.583 57.745 56.048 0.190 0.000 1.345 128 H CB -0.307 29.551 29.762 0.160 0.000 1.393 128 H HN 0.697 nan 8.280 nan 0.000 0.520 129 H N 0.283 119.578 119.070 0.376 0.000 2.321 129 H HA -0.184 4.382 4.556 0.018 0.000 0.300 129 H C 2.237 177.855 175.328 0.483 0.000 1.087 129 H CA 1.853 58.197 56.048 0.492 0.000 1.319 129 H CB -0.255 29.825 29.762 0.529 0.000 1.379 129 H HN 0.350 nan 8.280 nan 0.000 0.501 130 Y N 1.208 121.807 120.300 0.498 0.000 2.114 130 Y HA -0.205 4.356 4.550 0.018 0.000 0.284 130 Y C 2.559 178.569 175.900 0.183 0.000 1.143 130 Y CA 1.783 60.125 58.100 0.404 0.000 1.135 130 Y CB -0.712 37.964 38.460 0.360 0.000 0.980 130 Y HN -0.042 nan 8.280 nan 0.000 0.499 131 V N 1.138 121.054 119.914 0.004 0.000 2.343 131 V HA -0.277 3.853 4.120 0.017 0.000 0.247 131 V C 2.542 178.455 176.094 -0.301 0.000 1.051 131 V CA 2.168 64.296 62.300 -0.285 0.000 1.036 131 V CB -0.570 31.077 31.823 -0.295 0.000 0.654 131 V HN 0.339 nan 8.190 nan 0.000 0.451 132 R N -1.047 119.331 120.500 -0.204 0.000 2.048 132 R HA 0.007 4.357 4.340 0.017 0.000 0.224 132 R C 2.220 178.441 176.300 -0.132 0.000 1.163 132 R CA 1.506 57.486 56.100 -0.199 0.000 0.956 132 R CB -1.054 28.996 30.300 -0.416 0.000 0.849 132 R HN 0.532 nan 8.270 nan 0.000 0.435 133 Y N 0.784 121.068 120.300 -0.027 0.000 2.200 133 Y HA -0.105 4.456 4.550 0.020 0.000 0.290 133 Y C 2.210 177.959 175.900 -0.252 0.000 1.137 133 Y CA 0.598 58.637 58.100 -0.102 0.000 1.163 133 Y CB -0.628 37.684 38.460 -0.247 0.000 0.988 133 Y HN -0.045 nan 8.280 nan 0.000 0.518 134 L N 0.018 121.109 121.223 -0.220 0.000 2.141 134 L HA -0.030 4.321 4.340 0.017 0.000 0.209 134 L C 2.362 179.129 176.870 -0.171 0.000 1.094 134 L CA 1.924 56.558 54.840 -0.343 0.000 0.763 134 L CB -1.171 40.650 42.059 -0.398 0.000 0.908 134 L HN 0.219 nan 8.230 nan 0.000 0.437 135 G N -1.161 107.568 108.800 -0.117 0.000 2.418 135 G HA2 -0.257 3.713 3.960 0.017 0.000 0.217 135 G HA3 -0.257 3.713 3.960 0.017 0.000 0.217 135 G C 1.263 176.249 174.900 0.143 0.000 1.158 135 G CA 0.822 45.948 45.100 0.044 0.000 0.771 135 G HN 0.396 nan 8.290 nan 0.000 0.545 136 D N 0.596 121.099 120.400 0.171 0.000 2.117 136 D HA -0.064 4.587 4.640 0.017 0.000 0.197 136 D C 2.619 179.044 176.300 0.208 0.000 0.987 136 D CA 0.539 54.717 54.000 0.297 0.000 0.829 136 D CB -0.282 40.724 40.800 0.343 0.000 0.961 136 D HN 0.301 nan 8.370 nan 0.000 0.460 137 L N 0.470 121.645 121.223 -0.081 0.000 2.093 137 L HA -0.104 4.246 4.340 0.017 0.000 0.208 137 L C 2.406 179.247 176.870 -0.049 0.000 1.085 137 L CA 0.848 55.541 54.840 -0.245 0.000 0.755 137 L CB -0.093 41.717 42.059 -0.414 0.000 0.904 137 L HN -0.067 nan 8.230 nan 0.000 0.435 138 S N -0.785 114.914 115.700 -0.002 0.000 2.387 138 S HA 0.046 4.527 4.470 0.017 0.000 0.221 138 S C 1.710 176.359 174.600 0.081 0.000 1.041 138 S CA 0.960 59.179 58.200 0.032 0.000 0.959 138 S CB 0.105 63.316 63.200 0.019 0.000 0.843 138 S HN 0.510 nan 8.310 nan 0.000 0.488 139 G N 0.229 109.110 108.800 0.134 0.000 3.192 139 G HA2 0.355 4.325 3.960 0.017 0.000 0.239 139 G HA3 0.355 4.325 3.960 0.017 0.000 0.239 139 G C 1.159 176.177 174.900 0.196 0.000 1.084 139 G CA 0.418 45.615 45.100 0.162 0.000 0.784 139 G HN 0.493 nan 8.290 nan 0.000 0.540 140 G N 0.734 109.698 108.800 0.273 0.000 2.422 140 G HA2 -0.257 3.713 3.960 0.017 0.000 0.218 140 G HA3 -0.257 3.713 3.960 0.017 0.000 0.218 140 G C 1.503 176.507 174.900 0.172 0.000 1.146 140 G CA 1.210 46.558 45.100 0.412 0.000 0.769 140 G HN 0.508 nan 8.290 nan 0.000 0.547 141 Q N -0.089 119.801 119.800 0.149 0.000 2.124 141 Q HA -0.079 4.271 4.340 0.017 0.000 0.202 141 Q C 2.598 178.583 176.000 -0.025 0.000 0.977 141 Q CA 1.353 57.197 55.803 0.068 0.000 0.850 141 Q CB -0.113 28.673 28.738 0.080 0.000 0.901 141 Q HN 0.337 nan 8.270 nan 0.000 0.429 142 V N 0.789 120.699 119.914 -0.007 0.000 2.343 142 V HA -0.279 3.852 4.120 0.017 0.000 0.247 142 V C 2.218 178.250 176.094 -0.103 0.000 1.051 142 V CA 1.692 63.969 62.300 -0.037 0.000 1.036 142 V CB -0.444 31.384 31.823 0.009 0.000 0.654 142 V HN 0.402 nan 8.190 nan 0.000 0.451 143 I N 0.440 120.935 120.570 -0.125 0.000 2.179 143 I HA -0.239 3.942 4.170 0.017 0.000 0.242 143 I C 2.696 178.557 176.117 -0.427 0.000 1.088 143 I CA 1.523 62.692 61.300 -0.218 0.000 1.357 143 I CB -0.644 37.279 38.000 -0.129 0.000 1.051 143 I HN 0.284 nan 8.210 nan 0.000 0.409 144 A N 0.878 123.323 122.820 -0.626 0.000 1.883 144 A HA -0.282 4.048 4.320 0.017 0.000 0.217 144 A C 2.336 179.757 177.584 -0.271 0.000 1.186 144 A CA 2.141 53.859 52.037 -0.531 0.000 0.624 144 A CB -0.602 18.204 19.000 -0.324 0.000 0.822 144 A HN 0.313 nan 8.150 nan 0.000 0.444 145 R N -0.669 119.712 120.500 -0.197 0.000 2.091 145 R HA -0.104 4.247 4.340 0.017 0.000 0.238 145 R C 1.989 178.154 176.300 -0.226 0.000 1.136 145 R CA 2.163 58.165 56.100 -0.165 0.000 0.959 145 R CB -0.481 29.744 30.300 -0.126 0.000 0.856 145 R HN 0.443 nan 8.270 nan 0.000 0.437 146 M N -0.527 118.927 119.600 -0.243 0.000 2.229 146 M HA -0.071 4.420 4.480 0.017 0.000 0.264 146 M C 1.838 177.952 176.300 -0.310 0.000 1.063 146 M CA 1.277 56.404 55.300 -0.289 0.000 1.114 146 M CB -0.614 31.893 32.600 -0.156 0.000 1.387 146 M HN 0.172 nan 8.290 nan 0.000 0.420 147 M N -0.108 119.312 119.600 -0.300 0.000 2.175 147 M HA -0.132 4.358 4.480 0.017 0.000 0.264 147 M C 2.021 178.190 176.300 -0.219 0.000 1.063 147 M CA 1.486 56.605 55.300 -0.303 0.000 1.119 147 M CB -1.274 30.962 32.600 -0.606 0.000 1.377 147 M HN 0.362 nan 8.290 nan 0.000 0.415 148 Q N -0.575 119.101 119.800 -0.207 0.000 2.046 148 Q HA -0.147 4.203 4.340 0.017 0.000 0.200 148 Q C 2.277 178.175 176.000 -0.170 0.000 0.975 148 Q CA 1.315 57.033 55.803 -0.141 0.000 0.836 148 Q CB -0.162 28.511 28.738 -0.109 0.000 0.896 148 Q HN 0.459 nan 8.270 nan 0.000 0.428 149 R N -0.197 120.145 120.500 -0.263 0.000 2.062 149 R HA -0.149 4.201 4.340 0.017 0.000 0.231 149 R C 2.062 178.151 176.300 -0.353 0.000 1.136 149 R CA 1.395 57.299 56.100 -0.327 0.000 0.948 149 R CB -0.019 30.001 30.300 -0.466 0.000 0.845 149 R HN 0.358 nan 8.270 nan 0.000 0.430 150 H N -1.339 117.491 119.070 -0.400 0.000 2.403 150 H HA -0.051 4.517 4.556 0.019 0.000 0.298 150 H C 0.955 175.994 175.328 -0.481 0.000 1.059 150 H CA 1.338 57.039 56.048 -0.579 0.000 1.363 150 H CB 0.101 29.212 29.762 -1.085 0.000 1.410 150 H HN 0.400 nan 8.280 nan 0.000 0.528 151 Y N -1.140 119.172 120.300 0.021 0.000 2.500 151 Y HA 0.285 4.847 4.550 0.021 0.000 0.246 151 Y C 1.573 177.453 175.900 -0.033 0.000 1.146 151 Y CA -0.012 58.078 58.100 -0.016 0.000 1.230 151 Y CB 1.091 39.527 38.460 -0.041 0.000 1.214 151 Y HN 0.185 nan 8.280 nan 0.000 0.526 152 G N 1.411 110.239 108.800 0.046 0.000 2.198 152 G HA2 -0.291 3.679 3.960 0.017 0.000 0.260 152 G HA3 -0.291 3.679 3.960 0.017 0.000 0.260 152 G C -0.012 174.902 174.900 0.023 0.000 1.025 152 G CA 0.212 45.323 45.100 0.019 0.000 0.769 152 G HN 0.137 nan 8.290 nan 0.000 0.507 153 V N 0.935 120.858 119.914 0.015 0.000 2.673 153 V HA 0.139 4.269 4.120 0.017 0.000 0.303 153 V C 1.104 177.205 176.094 0.012 0.000 1.046 153 V CA -0.244 62.064 62.300 0.012 0.000 1.126 153 V CB 1.299 33.094 31.823 -0.047 0.000 0.934 153 V HN 0.462 nan 8.190 nan 0.000 0.487 154 D N 7.261 127.682 120.400 0.035 0.000 2.424 154 D HA 0.081 4.731 4.640 0.017 0.000 0.244 154 D C -1.314 175.026 176.300 0.067 0.000 1.134 154 D CA -1.391 52.634 54.000 0.042 0.000 0.881 154 D CB 1.954 42.779 40.800 0.043 0.000 1.191 154 D HN 0.295 nan 8.370 nan 0.000 0.445 155 P HA -0.133 nan 4.420 nan 0.000 0.221 155 P C 0.609 178.044 177.300 0.225 0.000 1.145 155 P CA 1.058 64.260 63.100 0.170 0.000 0.795 155 P CB 0.269 32.049 31.700 0.133 0.000 0.775 156 E N -0.043 120.239 120.200 0.136 0.000 2.338 156 E HA -0.017 4.343 4.350 0.017 0.000 0.197 156 E C 1.653 178.301 176.600 0.079 0.000 1.007 156 E CA 0.767 57.236 56.400 0.116 0.000 0.849 156 E CB -0.281 29.461 29.700 0.070 0.000 0.774 156 E HN 0.235 nan 8.360 nan 0.000 0.506 157 A N 0.408 123.274 122.820 0.076 0.000 2.460 157 A HA 0.214 4.544 4.320 0.017 0.000 0.258 157 A C 1.068 178.711 177.584 0.099 0.000 1.300 157 A CA -0.094 51.981 52.037 0.065 0.000 0.913 157 A CB 0.153 19.200 19.000 0.078 0.000 1.031 157 A HN 0.116 nan 8.150 nan 0.000 0.512 158 L N -1.085 120.169 121.223 0.051 0.000 3.202 158 L HA 0.225 4.575 4.340 0.017 0.000 0.278 158 L C 1.960 178.583 176.870 -0.412 0.000 1.268 158 L CA 0.123 54.993 54.840 0.050 0.000 1.034 158 L CB 0.499 42.632 42.059 0.123 0.000 1.407 158 L HN 0.410 nan 8.230 nan 0.000 0.581 159 G N 0.530 109.139 108.800 -0.318 0.000 2.475 159 G HA2 -0.352 3.618 3.960 0.017 0.000 0.220 159 G HA3 -0.352 3.618 3.960 0.017 0.000 0.220 159 G C 1.351 176.006 174.900 -0.408 0.000 1.125 159 G CA 0.688 45.567 45.100 -0.369 0.000 0.755 159 G HN 0.429 nan 8.290 nan 0.000 0.565 160 F N 0.752 120.404 119.950 -0.497 0.000 2.120 160 F HA -0.166 4.374 4.527 0.022 0.000 0.300 160 F C 2.177 177.490 175.800 -0.811 0.000 1.095 160 F CA 1.434 59.027 58.000 -0.678 0.000 1.249 160 F CB -0.130 38.410 39.000 -0.768 0.000 0.995 160 F HN 0.246 nan 8.300 nan 0.000 0.480 161 Y N -1.332 118.805 120.300 -0.272 0.000 2.546 161 Y HA -0.017 4.542 4.550 0.015 0.000 0.287 161 Y C 2.126 177.992 175.900 -0.056 0.000 1.158 161 Y CA 1.007 59.017 58.100 -0.152 0.000 1.307 161 Y CB -0.729 37.789 38.460 0.098 0.000 1.036 161 Y HN 0.260 nan 8.280 nan 0.000 0.532 162 H N -1.915 117.083 119.070 -0.119 0.000 2.448 162 H HA 0.028 4.595 4.556 0.018 0.000 0.292 162 H C -0.069 175.271 175.328 0.020 0.000 1.035 162 H CA 0.174 56.210 56.048 -0.020 0.000 1.349 162 H CB 0.073 29.820 29.762 -0.025 0.000 1.425 162 H HN 0.103 nan 8.280 nan 0.000 0.539 163 F N 1.927 121.874 119.950 -0.004 0.000 2.797 163 F HA -0.218 4.319 4.527 0.017 0.000 0.273 163 F C 0.523 176.286 175.800 -0.062 0.000 1.020 163 F CA 0.195 58.139 58.000 -0.093 0.000 0.961 163 F CB -1.399 37.502 39.000 -0.165 0.000 1.020 163 F HN 0.338 nan 8.300 nan 0.000 0.840 164 E N 1.069 121.290 120.200 0.035 0.000 2.415 164 E HA 0.347 4.708 4.350 0.017 0.000 0.263 164 E C 1.385 178.007 176.600 0.036 0.000 0.995 164 E CA 0.988 57.408 56.400 0.034 0.000 0.915 164 E CB 0.529 30.238 29.700 0.015 0.000 0.951 164 E HN 0.761 nan 8.360 nan 0.000 0.449 165 G N 4.087 112.906 108.800 0.032 0.000 2.232 165 G HA2 -0.233 3.737 3.960 0.017 0.000 0.226 165 G HA3 -0.233 3.737 3.960 0.017 0.000 0.226 165 G C 0.183 175.098 174.900 0.026 0.000 0.996 165 G CA 0.038 45.157 45.100 0.032 0.000 0.626 165 G HN 0.538 nan 8.290 nan 0.000 0.509 166 I N 1.568 122.140 120.570 0.004 0.000 2.354 166 I HA 0.604 4.785 4.170 0.017 0.000 0.292 166 I C 1.297 177.419 176.117 0.009 0.000 0.989 166 I CA -0.192 61.089 61.300 -0.031 0.000 1.188 166 I CB 1.649 39.524 38.000 -0.207 0.000 1.342 166 I HN 0.183 nan 8.210 nan 0.000 0.457 167 A N 6.901 129.742 122.820 0.035 0.000 1.974 167 A HA 0.182 4.512 4.320 0.017 0.000 0.219 167 A C 0.828 178.435 177.584 0.038 0.000 1.479 167 A CA 0.377 52.435 52.037 0.035 0.000 0.615 167 A CB -0.049 18.974 19.000 0.039 0.000 1.130 167 A HN 0.638 nan 8.150 nan 0.000 0.497 168 K N 1.005 121.439 120.400 0.057 0.000 2.228 168 K HA 0.227 4.557 4.320 0.017 0.000 0.284 168 K C 0.418 177.068 176.600 0.083 0.000 1.088 168 K CA -0.321 56.003 56.287 0.061 0.000 0.941 168 K CB 0.906 33.443 32.500 0.062 0.000 1.158 168 K HN 0.350 nan 8.250 nan 0.000 0.438 169 L N 3.760 125.017 121.223 0.056 0.000 2.056 169 L HA -0.153 4.198 4.340 0.017 0.000 0.207 169 L C 1.822 178.745 176.870 0.089 0.000 1.078 169 L CA 1.827 56.698 54.840 0.052 0.000 0.749 169 L CB -0.110 41.956 42.059 0.012 0.000 0.901 169 L HN 0.434 nan 8.230 nan 0.000 0.433 170 K N -0.462 119.979 120.400 0.069 0.000 2.032 170 K HA -0.109 4.222 4.320 0.017 0.000 0.209 170 K C 2.118 178.768 176.600 0.084 0.000 1.048 170 K CA 1.674 58.002 56.287 0.067 0.000 0.927 170 K CB -0.865 31.664 32.500 0.049 0.000 0.712 170 K HN 0.290 nan 8.250 nan 0.000 0.441 171 V N 0.593 120.557 119.914 0.084 0.000 2.287 171 V HA -0.283 3.848 4.120 0.017 0.000 0.248 171 V C 2.227 178.381 176.094 0.100 0.000 1.053 171 V CA 1.900 64.247 62.300 0.078 0.000 1.027 171 V CB -0.644 31.221 31.823 0.069 0.000 0.646 171 V HN 0.243 nan 8.190 nan 0.000 0.447 172 Y N 0.964 121.279 120.300 0.025 0.000 2.128 172 Y HA -0.277 4.284 4.550 0.017 0.000 0.284 172 Y C 2.579 178.518 175.900 0.064 0.000 1.154 172 Y CA 2.060 60.181 58.100 0.034 0.000 1.149 172 Y CB -0.113 38.348 38.460 0.001 0.000 0.976 172 Y HN 0.172 nan 8.280 nan 0.000 0.505 173 K N -0.192 120.350 120.400 0.235 0.000 2.026 173 K HA -0.192 4.138 4.320 0.017 0.000 0.208 173 K C 1.667 178.351 176.600 0.140 0.000 1.048 173 K CA 1.646 58.034 56.287 0.169 0.000 0.929 173 K CB -0.294 32.268 32.500 0.103 0.000 0.713 173 K HN 0.350 nan 8.250 nan 0.000 0.439 174 D N 1.044 121.500 120.400 0.093 0.000 2.123 174 D HA -0.168 4.482 4.640 0.017 0.000 0.196 174 D C 1.778 178.104 176.300 0.043 0.000 0.992 174 D CA 1.296 55.337 54.000 0.067 0.000 0.833 174 D CB -0.147 40.680 40.800 0.044 0.000 0.954 174 D HN 0.336 nan 8.370 nan 0.000 0.455 175 E N -0.608 119.589 120.200 -0.004 0.000 2.106 175 E HA -0.172 4.188 4.350 0.017 0.000 0.192 175 E C 1.963 178.521 176.600 -0.070 0.000 0.984 175 E CA 0.368 56.727 56.400 -0.069 0.000 0.806 175 E CB -0.149 29.465 29.700 -0.144 0.000 0.750 175 E HN 0.347 nan 8.360 nan 0.000 0.458 176 Y N 1.859 122.062 120.300 -0.160 0.000 2.128 176 Y HA -0.221 4.340 4.550 0.018 0.000 0.284 176 Y C 2.217 178.121 175.900 0.006 0.000 1.154 176 Y CA 1.690 59.743 58.100 -0.078 0.000 1.149 176 Y CB 0.058 38.527 38.460 0.015 0.000 0.976 176 Y HN -0.159 nan 8.280 nan 0.000 0.505 177 R N -0.058 120.591 120.500 0.249 0.000 2.105 177 R HA -0.162 4.188 4.340 0.017 0.000 0.239 177 R C 2.092 178.408 176.300 0.027 0.000 1.135 177 R CA 1.470 57.667 56.100 0.162 0.000 0.967 177 R CB -0.277 30.120 30.300 0.161 0.000 0.861 177 R HN 0.407 nan 8.270 nan 0.000 0.442 178 E N 0.978 121.176 120.200 -0.004 0.000 2.077 178 E HA -0.177 4.184 4.350 0.017 0.000 0.193 178 E C 1.833 178.382 176.600 -0.084 0.000 0.989 178 E CA 1.265 57.642 56.400 -0.039 0.000 0.800 178 E CB 0.000 29.676 29.700 -0.041 0.000 0.746 178 E HN 0.338 nan 8.360 nan 0.000 0.452 179 K N 0.501 120.819 120.400 -0.136 0.000 2.057 179 K HA -0.065 4.266 4.320 0.017 0.000 0.207 179 K C 2.387 178.870 176.600 -0.194 0.000 1.049 179 K CA 0.752 56.924 56.287 -0.192 0.000 0.931 179 K CB -0.172 32.163 32.500 -0.275 0.000 0.714 179 K HN 0.056 nan 8.250 nan 0.000 0.440 180 L N 1.245 122.354 121.223 -0.190 0.000 2.012 180 L HA -0.245 4.105 4.340 0.017 0.000 0.210 180 L C 1.917 178.734 176.870 -0.088 0.000 1.073 180 L CA 1.122 55.883 54.840 -0.132 0.000 0.748 180 L CB -0.547 41.474 42.059 -0.063 0.000 0.891 180 L HN 0.245 nan 8.230 nan 0.000 0.431 181 N N 0.304 118.964 118.700 -0.065 0.000 2.289 181 N HA -0.164 4.587 4.740 0.017 0.000 0.184 181 N C 1.276 176.751 175.510 -0.057 0.000 1.016 181 N CA 1.217 54.239 53.050 -0.048 0.000 0.872 181 N CB -0.491 37.977 38.487 -0.031 0.000 0.973 181 N HN 0.488 nan 8.380 nan 0.000 0.433 182 N N -0.157 118.495 118.700 -0.079 0.000 2.398 182 N HA 0.106 4.857 4.740 0.017 0.000 0.188 182 N C -0.250 175.198 175.510 -0.104 0.000 1.122 182 N CA -0.225 52.775 53.050 -0.083 0.000 0.866 182 N CB 0.465 38.898 38.487 -0.089 0.000 0.970 182 N HN 0.110 nan 8.380 nan 0.000 0.462 183 L N 1.826 122.977 121.223 -0.120 0.000 2.453 183 L HA 0.046 4.396 4.340 0.017 0.000 0.272 183 L C 0.457 177.276 176.870 -0.085 0.000 1.182 183 L CA 0.065 54.813 54.840 -0.153 0.000 0.858 183 L CB 0.488 42.454 42.059 -0.155 0.000 1.120 183 L HN 0.087 nan 8.230 nan 0.000 0.474 184 E N 5.787 125.934 120.200 -0.088 0.000 2.129 184 E HA 0.386 4.746 4.350 0.017 0.000 0.283 184 E C -0.735 175.903 176.600 0.062 0.000 1.080 184 E CA 0.012 56.404 56.400 -0.014 0.000 0.867 184 E CB 1.005 30.698 29.700 -0.011 0.000 1.056 184 E HN 0.383 nan 8.360 nan 0.000 0.404 185 L N 1.626 122.888 121.223 0.064 0.000 2.431 185 L HA 0.292 4.642 4.340 0.017 0.000 0.266 185 L C 0.512 177.420 176.870 0.064 0.000 0.978 185 L CA -0.937 53.963 54.840 0.099 0.000 0.822 185 L CB 2.028 44.149 42.059 0.103 0.000 1.310 185 L HN 0.402 nan 8.230 nan 0.000 0.409 186 S N -0.633 115.105 115.700 0.064 0.000 2.634 186 S HA 0.167 4.648 4.470 0.017 0.000 0.261 186 S C 0.391 175.014 174.600 0.039 0.000 1.271 186 S CA -0.466 57.759 58.200 0.041 0.000 0.985 186 S CB 1.199 64.418 63.200 0.033 0.000 0.968 186 S HN 0.634 nan 8.310 nan 0.000 0.568 187 D N 0.854 121.270 120.400 0.027 0.000 2.144 187 D HA -0.037 4.613 4.640 0.017 0.000 0.199 187 D C 1.802 178.121 176.300 0.033 0.000 0.984 187 D CA 1.495 55.510 54.000 0.025 0.000 0.834 187 D CB -0.318 40.492 40.800 0.016 0.000 0.955 187 D HN 0.683 nan 8.370 nan 0.000 0.465 188 E N 0.418 120.635 120.200 0.028 0.000 2.072 188 E HA -0.132 4.228 4.350 0.017 0.000 0.191 188 E C 2.104 178.740 176.600 0.060 0.000 0.985 188 E CA 0.854 57.271 56.400 0.028 0.000 0.801 188 E CB -0.183 29.518 29.700 0.002 0.000 0.750 188 E HN 0.381 nan 8.360 nan 0.000 0.452 189 Q N -0.088 119.751 119.800 0.064 0.000 2.079 189 Q HA -0.070 4.281 4.340 0.017 0.000 0.200 189 Q C 2.312 178.387 176.000 0.124 0.000 0.974 189 Q CA 1.037 56.904 55.803 0.105 0.000 0.840 189 Q CB -0.085 28.710 28.738 0.095 0.000 0.898 189 Q HN 0.124 nan 8.270 nan 0.000 0.430 190 R N 1.028 121.580 120.500 0.086 0.000 2.081 190 R HA -0.190 4.160 4.340 0.017 0.000 0.235 190 R C 2.054 178.388 176.300 0.056 0.000 1.131 190 R CA 1.603 57.741 56.100 0.063 0.000 0.960 190 R CB -0.044 30.279 30.300 0.040 0.000 0.856 190 R HN 0.280 nan 8.270 nan 0.000 0.436 191 E N -0.697 119.541 120.200 0.064 0.000 2.077 191 E HA -0.277 4.083 4.350 0.017 0.000 0.193 191 E C 1.872 178.527 176.600 0.090 0.000 0.989 191 E CA 1.581 58.016 56.400 0.059 0.000 0.800 191 E CB -0.171 29.560 29.700 0.053 0.000 0.746 191 E HN 0.435 nan 8.360 nan 0.000 0.452 192 H N 0.605 119.683 119.070 0.013 0.000 2.353 192 H HA -0.102 4.464 4.556 0.018 0.000 0.300 192 H C 2.111 177.457 175.328 0.029 0.000 1.090 192 H CA 1.814 57.873 56.048 0.018 0.000 1.327 192 H CB -0.329 29.441 29.762 0.014 0.000 1.383 192 H HN 0.244 nan 8.280 nan 0.000 0.508 193 L N -0.444 120.766 121.223 -0.023 0.000 2.017 193 L HA -0.150 4.200 4.340 0.017 0.000 0.208 193 L C 2.201 179.036 176.870 -0.059 0.000 1.073 193 L CA 1.373 56.176 54.840 -0.062 0.000 0.745 193 L CB -0.293 41.782 42.059 0.027 0.000 0.894 193 L HN 0.326 nan 8.230 nan 0.000 0.432 194 L N -0.272 120.934 121.223 -0.028 0.000 2.012 194 L HA -0.273 4.077 4.340 0.017 0.000 0.210 194 L C 2.693 179.543 176.870 -0.033 0.000 1.073 194 L CA 1.580 56.403 54.840 -0.029 0.000 0.748 194 L CB -0.589 41.460 42.059 -0.018 0.000 0.891 194 L HN 0.233 nan 8.230 nan 0.000 0.431 195 K N -0.208 120.171 120.400 -0.034 0.000 2.057 195 K HA -0.245 4.085 4.320 0.017 0.000 0.207 195 K C 2.100 178.656 176.600 -0.073 0.000 1.049 195 K CA 1.609 57.873 56.287 -0.038 0.000 0.931 195 K CB -0.096 32.402 32.500 -0.003 0.000 0.714 195 K HN 0.113 nan 8.250 nan 0.000 0.440 196 E N 0.839 120.964 120.200 -0.125 0.000 2.110 196 E HA -0.142 4.218 4.350 0.017 0.000 0.193 196 E C 1.705 178.208 176.600 -0.162 0.000 0.988 196 E CA 1.323 57.638 56.400 -0.142 0.000 0.804 196 E CB -0.099 29.483 29.700 -0.196 0.000 0.745 196 E HN 0.308 nan 8.360 nan 0.000 0.458 197 A N -0.488 122.280 122.820 -0.086 0.000 1.902 197 A HA -0.189 4.142 4.320 0.017 0.000 0.217 197 A C 2.450 180.085 177.584 0.085 0.000 1.181 197 A CA 2.050 54.095 52.037 0.015 0.000 0.623 197 A CB -1.077 17.994 19.000 0.119 0.000 0.818 197 A HN 0.341 nan 8.150 nan 0.000 0.443 198 T N 0.157 114.730 114.554 0.031 0.000 2.684 198 T HA -0.142 4.218 4.350 0.017 0.000 0.267 198 T C 1.541 176.196 174.700 -0.076 0.000 1.036 198 T CA 1.735 63.842 62.100 0.012 0.000 1.148 198 T CB -0.444 68.400 68.868 -0.040 0.000 0.863 198 T HN 0.476 nan 8.240 nan 0.000 0.436 199 D N 1.033 121.330 120.400 -0.172 0.000 2.144 199 D HA 0.013 4.664 4.640 0.017 0.000 0.199 199 D C 2.302 178.306 176.300 -0.493 0.000 0.984 199 D CA 1.100 54.872 54.000 -0.380 0.000 0.834 199 D CB -0.493 40.123 40.800 -0.305 0.000 0.955 199 D HN 0.394 nan 8.370 nan 0.000 0.465 200 A N 0.084 122.730 122.820 -0.291 0.000 1.908 200 A HA -0.186 4.144 4.320 0.017 0.000 0.218 200 A C 2.103 179.477 177.584 -0.350 0.000 1.181 200 A CA 1.067 52.928 52.037 -0.293 0.000 0.627 200 A CB -1.033 17.683 19.000 -0.473 0.000 0.818 200 A HN 0.176 nan 8.150 nan 0.000 0.445 201 F N -0.301 119.512 119.950 -0.229 0.000 2.134 201 F HA -0.158 4.378 4.527 0.015 0.000 0.299 201 F C 2.473 178.138 175.800 -0.226 0.000 1.097 201 F CA 1.615 59.507 58.000 -0.180 0.000 1.264 201 F CB -0.358 38.589 39.000 -0.088 0.000 1.001 201 F HN 0.035 nan 8.300 nan 0.000 0.479 202 V N -0.314 119.518 119.914 -0.136 0.000 2.287 202 V HA -0.342 3.789 4.120 0.017 0.000 0.248 202 V C 2.152 178.089 176.094 -0.262 0.000 1.053 202 V CA 1.952 64.115 62.300 -0.228 0.000 1.027 202 V CB -0.826 30.779 31.823 -0.364 0.000 0.646 202 V HN 0.257 nan 8.190 nan 0.000 0.447 203 F N 0.194 119.949 119.950 -0.326 0.000 2.134 203 F HA -0.168 4.367 4.527 0.013 0.000 0.299 203 F C 2.548 177.994 175.800 -0.590 0.000 1.097 203 F CA 1.593 59.284 58.000 -0.515 0.000 1.264 203 F CB -0.468 37.939 39.000 -0.989 0.000 1.001 203 F HN 0.184 nan 8.300 nan 0.000 0.479 204 N N -0.730 117.667 118.700 -0.504 0.000 2.188 204 N HA -0.229 4.522 4.740 0.017 0.000 0.184 204 N C 1.943 177.113 175.510 -0.567 0.000 1.018 204 N CA 1.067 53.764 53.050 -0.587 0.000 0.858 204 N CB -0.621 37.507 38.487 -0.599 0.000 0.989 204 N HN 0.389 nan 8.380 nan 0.000 0.426 205 H N 1.176 120.043 119.070 -0.338 0.000 2.353 205 H HA -0.117 4.452 4.556 0.021 0.000 0.300 205 H C 1.815 177.096 175.328 -0.079 0.000 1.090 205 H CA 1.642 57.602 56.048 -0.145 0.000 1.327 205 H CB 0.337 30.101 29.762 0.004 0.000 1.383 205 H HN 0.152 nan 8.280 nan 0.000 0.508 206 Q N 0.569 120.374 119.800 0.008 0.000 2.224 206 Q HA -0.055 4.296 4.340 0.017 0.000 0.203 206 Q C 2.479 178.445 176.000 -0.056 0.000 0.970 206 Q CA 1.220 57.037 55.803 0.024 0.000 0.865 206 Q CB -0.235 28.545 28.738 0.069 0.000 0.922 206 Q HN 0.286 nan 8.270 nan 0.000 0.445 207 V N 0.228 120.060 119.914 -0.136 0.000 2.287 207 V HA -0.243 3.888 4.120 0.017 0.000 0.248 207 V C 1.828 177.887 176.094 -0.059 0.000 1.053 207 V CA 1.754 63.998 62.300 -0.094 0.000 1.027 207 V CB -0.701 31.061 31.823 -0.101 0.000 0.646 207 V HN 0.322 nan 8.190 nan 0.000 0.447 208 F N 0.838 120.706 119.950 -0.136 0.000 2.102 208 F HA -0.086 4.446 4.527 0.008 0.000 0.298 208 F C 2.484 178.154 175.800 -0.216 0.000 1.105 208 F CA 0.904 58.800 58.000 -0.173 0.000 1.239 208 F CB -1.600 37.355 39.000 -0.075 0.000 0.991 208 F HN 0.122 nan 8.300 nan 0.000 0.474 209 A N 0.149 122.959 122.820 -0.017 0.000 1.883 209 A HA -0.211 4.119 4.320 0.017 0.000 0.217 209 A C 2.005 179.578 177.584 -0.019 0.000 1.186 209 A CA 2.184 54.212 52.037 -0.014 0.000 0.624 209 A CB -0.917 18.091 19.000 0.013 0.000 0.822 209 A HN 0.287 nan 8.150 nan 0.000 0.444 210 D N -0.204 120.171 120.400 -0.041 0.000 2.144 210 D HA -0.068 4.583 4.640 0.017 0.000 0.200 210 D C 1.871 178.099 176.300 -0.120 0.000 0.978 210 D CA 0.778 54.748 54.000 -0.050 0.000 0.833 210 D CB -0.337 40.447 40.800 -0.028 0.000 0.961 210 D HN 0.438 nan 8.370 nan 0.000 0.470 211 L N 0.406 121.472 121.223 -0.262 0.000 2.131 211 L HA -0.075 4.275 4.340 0.017 0.000 0.210 211 L C 2.431 179.087 176.870 -0.357 0.000 1.092 211 L CA 1.346 55.883 54.840 -0.504 0.000 0.759 211 L CB -0.452 40.873 42.059 -1.223 0.000 0.903 211 L HN 0.102 nan 8.230 nan 0.000 0.435 212 G N -0.510 108.185 108.800 -0.175 0.000 2.443 212 G HA2 -0.112 3.858 3.960 0.017 0.000 0.219 212 G HA3 -0.112 3.858 3.960 0.017 0.000 0.219 212 G C 0.960 175.896 174.900 0.060 0.000 1.131 212 G CA 0.164 45.324 45.100 0.100 0.000 0.775 212 G HN 0.250 nan 8.290 nan 0.000 0.547 213 K N 0.000 120.407 120.400 0.011 0.000 2.780 213 K HA 0.000 4.330 4.320 0.017 0.000 0.191 213 K CA 0.000 56.297 56.287 0.016 0.000 0.838 213 K CB 0.000 32.507 32.500 0.012 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543