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 1zkg_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSKRDAILKA AVEVFGKKGY DRATTDEIAE KAGVAKGLIF HYFKNKEELY DATA SEQUENCE YQAYXSVTEK LQKEFENFLX KNRNRDIFDF XERWIEKKLE YSASHPEEAD DATA SEQUENCE FLITLVSVDE GLRKRILLDL EKSQRVFFDF VREKLKDLDL AEDVTEEIAL DATA SEQUENCE KFLXWFFSGF EEVYLRTYQG KPELLKRDXN TLVEEVKVXL RILKKGXTK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.859 176.870 -0.018 0.000 1.165 2 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 2 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 3 S N 2.501 118.185 115.700 -0.027 0.000 2.580 3 S HA 0.218 4.689 4.470 0.001 0.000 0.266 3 S C 1.126 175.697 174.600 -0.048 0.000 1.354 3 S CA -0.004 58.175 58.200 -0.035 0.000 1.008 3 S CB 0.854 64.019 63.200 -0.057 0.000 0.898 3 S HN 0.687 nan 8.310 nan 0.000 0.555 4 K N 0.233 120.609 120.400 -0.040 0.000 2.147 4 K HA -0.071 4.250 4.320 0.001 0.000 0.205 4 K C 2.480 179.008 176.600 -0.121 0.000 1.049 4 K CA 0.921 57.195 56.287 -0.022 0.000 0.936 4 K CB -0.154 32.403 32.500 0.095 0.000 0.722 4 K HN 0.478 nan 8.250 nan 0.000 0.446 5 R N 1.354 121.644 120.500 -0.351 0.000 2.075 5 R HA -0.132 4.209 4.340 0.001 0.000 0.232 5 R C 1.017 177.260 176.300 -0.094 0.000 1.126 5 R CA 1.753 57.581 56.100 -0.454 0.000 0.963 5 R CB -0.204 29.617 30.300 -0.798 0.000 0.858 5 R HN 0.162 nan 8.270 nan 0.000 0.435 6 D N 0.307 120.652 120.400 -0.093 0.000 2.183 6 D HA -0.048 4.593 4.640 0.001 0.000 0.203 6 D C 1.660 177.929 176.300 -0.051 0.000 0.969 6 D CA 1.226 55.196 54.000 -0.050 0.000 0.842 6 D CB -0.103 40.670 40.800 -0.045 0.000 0.957 6 D HN 0.311 nan 8.370 nan 0.000 0.484 7 A N 0.600 123.392 122.820 -0.047 0.000 1.930 7 A HA -0.096 4.224 4.320 0.001 0.000 0.217 7 A C 2.310 179.865 177.584 -0.049 0.000 1.175 7 A CA 0.677 52.688 52.037 -0.043 0.000 0.627 7 A CB -0.594 18.389 19.000 -0.028 0.000 0.815 7 A HN 0.162 nan 8.150 nan 0.000 0.443 8 I N -0.322 120.236 120.570 -0.020 0.000 2.179 8 I HA -0.261 3.910 4.170 0.001 0.000 0.242 8 I C 2.384 178.431 176.117 -0.117 0.000 1.088 8 I CA 1.109 62.398 61.300 -0.018 0.000 1.357 8 I CB -0.265 37.821 38.000 0.143 0.000 1.051 8 I HN 0.293 nan 8.210 nan 0.000 0.409 9 L N 0.390 121.544 121.223 -0.116 0.000 2.046 9 L HA -0.242 4.099 4.340 0.001 0.000 0.208 9 L C 2.646 179.386 176.870 -0.216 0.000 1.077 9 L CA 1.408 56.126 54.840 -0.203 0.000 0.747 9 L CB -0.567 41.412 42.059 -0.135 0.000 0.896 9 L HN 0.242 nan 8.230 nan 0.000 0.432 10 K N 0.356 120.663 120.400 -0.155 0.000 2.026 10 K HA -0.202 4.119 4.320 0.001 0.000 0.208 10 K C 2.140 178.640 176.600 -0.168 0.000 1.048 10 K CA 1.445 57.641 56.287 -0.152 0.000 0.929 10 K CB -0.102 32.339 32.500 -0.098 0.000 0.713 10 K HN 0.261 nan 8.250 nan 0.000 0.439 11 A N 1.028 123.759 122.820 -0.148 0.000 1.940 11 A HA -0.154 4.166 4.320 0.001 0.000 0.219 11 A C 2.275 179.723 177.584 -0.227 0.000 1.176 11 A CA 2.036 53.978 52.037 -0.158 0.000 0.631 11 A CB -0.687 18.235 19.000 -0.130 0.000 0.814 11 A HN 0.505 nan 8.150 nan 0.000 0.446 12 A N -0.713 121.943 122.820 -0.273 0.000 1.898 12 A HA 0.065 4.386 4.320 0.001 0.000 0.216 12 A C 2.209 179.614 177.584 -0.299 0.000 1.181 12 A CA 1.548 53.372 52.037 -0.354 0.000 0.620 12 A CB -0.871 17.978 19.000 -0.253 0.000 0.819 12 A HN 0.366 nan 8.150 nan 0.000 0.442 13 V N 0.149 119.806 119.914 -0.429 0.000 2.287 13 V HA -0.324 3.796 4.120 0.001 0.000 0.248 13 V C 2.459 178.426 176.094 -0.212 0.000 1.053 13 V CA 2.531 64.442 62.300 -0.648 0.000 1.027 13 V CB -0.865 30.606 31.823 -0.587 0.000 0.646 13 V HN 0.659 nan 8.190 nan 0.000 0.447 14 E N -0.356 119.754 120.200 -0.150 0.000 2.031 14 E HA -0.183 4.168 4.350 0.001 0.000 0.193 14 E C 2.208 178.793 176.600 -0.025 0.000 0.994 14 E CA 1.713 58.074 56.400 -0.064 0.000 0.800 14 E CB -0.260 29.390 29.700 -0.083 0.000 0.752 14 E HN 0.431 nan 8.360 nan 0.000 0.447 15 V N 0.572 120.424 119.914 -0.103 0.000 2.307 15 V HA -0.216 3.904 4.120 0.001 0.000 0.245 15 V C 1.938 178.032 176.094 -0.000 0.000 1.045 15 V CA 1.475 63.705 62.300 -0.117 0.000 1.024 15 V CB -0.505 31.161 31.823 -0.260 0.000 0.651 15 V HN 0.181 nan 8.190 nan 0.000 0.449 16 F N 1.709 121.737 119.950 0.131 0.000 2.095 16 F HA -0.081 4.447 4.527 0.001 0.000 0.298 16 F C 2.462 178.455 175.800 0.322 0.000 1.104 16 F CA 1.507 59.690 58.000 0.305 0.000 1.232 16 F CB -1.499 37.862 39.000 0.602 0.000 0.987 16 F HN 0.201 nan 8.300 nan 0.000 0.475 17 G N -1.013 108.097 108.800 0.517 0.000 2.432 17 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 17 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 17 G C 1.767 176.788 174.900 0.202 0.000 1.135 17 G CA 0.807 46.115 45.100 0.346 0.000 0.767 17 G HN 0.310 nan 8.290 nan 0.000 0.550 18 K N 0.078 120.569 120.400 0.150 0.000 2.186 18 K HA 0.083 4.403 4.320 0.001 0.000 0.202 18 K C 1.896 178.550 176.600 0.090 0.000 1.052 18 K CA 0.710 57.050 56.287 0.089 0.000 0.965 18 K CB 0.008 32.535 32.500 0.044 0.000 0.746 18 K HN 0.149 nan 8.250 nan 0.000 0.457 19 K N -0.328 120.142 120.400 0.118 0.000 2.373 19 K HA 0.144 4.464 4.320 0.001 0.000 0.200 19 K C 0.139 176.826 176.600 0.145 0.000 1.054 19 K CA 0.453 56.801 56.287 0.102 0.000 1.065 19 K CB 1.451 33.989 32.500 0.063 0.000 0.886 19 K HN 0.317 nan 8.250 nan 0.000 0.546 20 G N 1.411 110.343 108.800 0.220 0.000 2.846 20 G HA2 -0.354 3.606 3.960 0.001 0.000 0.660 20 G HA3 -0.354 3.606 3.960 0.001 0.000 0.660 20 G C 0.095 175.204 174.900 0.347 0.000 1.464 20 G CA 0.014 45.268 45.100 0.256 0.000 0.891 20 G HN 0.250 nan 8.290 nan 0.000 0.552 21 Y N 0.221 120.628 120.300 0.178 0.000 2.224 21 Y HA -0.088 4.463 4.550 0.001 0.000 0.289 21 Y C 2.504 178.506 175.900 0.170 0.000 1.146 21 Y CA 2.682 60.852 58.100 0.117 0.000 1.182 21 Y CB 0.150 38.427 38.460 -0.304 0.000 0.983 21 Y HN 0.559 nan 8.280 nan 0.000 0.524 22 D N -0.687 119.797 120.400 0.140 0.000 2.183 22 D HA -0.041 4.599 4.640 0.001 0.000 0.205 22 D C 2.098 178.412 176.300 0.025 0.000 0.962 22 D CA 0.806 54.844 54.000 0.063 0.000 0.849 22 D CB -0.071 40.800 40.800 0.118 0.000 0.978 22 D HN 0.399 nan 8.370 nan 0.000 0.488 23 R N 0.733 121.266 120.500 0.055 0.000 2.161 23 R HA 0.171 4.511 4.340 0.001 0.000 0.213 23 R C 0.903 177.213 176.300 0.016 0.000 1.055 23 R CA 0.033 56.155 56.100 0.036 0.000 0.996 23 R CB 0.163 30.489 30.300 0.043 0.000 0.901 23 R HN -0.035 nan 8.270 nan 0.000 0.456 24 A N 1.751 124.591 122.820 0.033 0.000 2.520 24 A HA 0.105 4.426 4.320 0.001 0.000 0.245 24 A C 0.409 177.941 177.584 -0.087 0.000 1.072 24 A CA 0.300 52.310 52.037 -0.045 0.000 0.761 24 A CB 0.119 19.081 19.000 -0.062 0.000 1.004 24 A HN 0.306 nan 8.150 nan 0.000 0.499 25 T N -0.917 113.573 114.554 -0.108 0.000 2.918 25 T HA 0.501 4.852 4.350 0.001 0.000 0.286 25 T C 1.054 175.680 174.700 -0.124 0.000 1.026 25 T CA 0.111 62.166 62.100 -0.074 0.000 1.031 25 T CB 1.269 70.120 68.868 -0.029 0.000 1.046 25 T HN 0.975 nan 8.240 nan 0.000 0.479 26 T N -0.886 113.621 114.554 -0.079 0.000 3.035 26 T HA -0.026 4.325 4.350 0.001 0.000 0.268 26 T C 1.066 175.702 174.700 -0.107 0.000 1.109 26 T CA 0.854 62.874 62.100 -0.133 0.000 1.119 26 T CB -0.482 68.287 68.868 -0.165 0.000 0.900 26 T HN 0.594 nan 8.240 nan 0.000 0.503 27 D N 1.960 122.336 120.400 -0.040 0.000 2.078 27 D HA -0.069 4.572 4.640 0.001 0.000 0.193 27 D C 2.224 178.493 176.300 -0.052 0.000 0.990 27 D CA 1.335 55.323 54.000 -0.020 0.000 0.827 27 D CB -0.351 40.455 40.800 0.010 0.000 0.975 27 D HN 0.582 nan 8.370 nan 0.000 0.451 28 E N -0.008 120.150 120.200 -0.070 0.000 2.130 28 E HA -0.172 4.179 4.350 0.001 0.000 0.196 28 E C 2.267 178.799 176.600 -0.114 0.000 0.998 28 E CA 0.658 57.007 56.400 -0.085 0.000 0.806 28 E CB -0.107 29.533 29.700 -0.099 0.000 0.738 28 E HN 0.343 nan 8.360 nan 0.000 0.459 29 I N 0.703 121.177 120.570 -0.160 0.000 2.353 29 I HA -0.222 3.949 4.170 0.001 0.000 0.248 29 I C 2.496 178.542 176.117 -0.119 0.000 1.119 29 I CA 0.711 61.899 61.300 -0.187 0.000 1.417 29 I CB -0.246 37.587 38.000 -0.279 0.000 1.078 29 I HN 0.090 nan 8.210 nan 0.000 0.421 30 A N 0.584 123.349 122.820 -0.092 0.000 1.865 30 A HA -0.293 4.028 4.320 0.001 0.000 0.217 30 A C 2.290 179.854 177.584 -0.034 0.000 1.191 30 A CA 2.172 54.180 52.037 -0.048 0.000 0.623 30 A CB -0.725 18.255 19.000 -0.034 0.000 0.826 30 A HN 0.483 nan 8.150 nan 0.000 0.444 31 E N -0.340 119.838 120.200 -0.037 0.000 2.051 31 E HA -0.271 4.080 4.350 0.001 0.000 0.192 31 E C 2.030 178.608 176.600 -0.036 0.000 0.991 31 E CA 1.708 58.090 56.400 -0.029 0.000 0.799 31 E CB -0.130 29.553 29.700 -0.027 0.000 0.748 31 E HN 0.501 nan 8.360 nan 0.000 0.449 32 K N 0.171 120.538 120.400 -0.054 0.000 2.103 32 K HA -0.124 4.197 4.320 0.001 0.000 0.207 32 K C 1.723 178.291 176.600 -0.052 0.000 1.048 32 K CA 1.467 57.719 56.287 -0.058 0.000 0.930 32 K CB -0.258 32.193 32.500 -0.082 0.000 0.716 32 K HN 0.209 nan 8.250 nan 0.000 0.444 33 A N -0.366 122.424 122.820 -0.050 0.000 2.123 33 A HA 0.216 4.537 4.320 0.001 0.000 0.214 33 A C 1.275 178.849 177.584 -0.017 0.000 1.152 33 A CA 0.743 52.759 52.037 -0.036 0.000 0.728 33 A CB -0.562 18.421 19.000 -0.029 0.000 0.814 33 A HN 0.513 nan 8.150 nan 0.000 0.464 34 G N -0.695 108.097 108.800 -0.014 0.000 2.272 34 G HA2 0.005 3.965 3.960 0.001 0.000 0.280 34 G HA3 0.005 3.965 3.960 0.001 0.000 0.280 34 G C 0.121 175.027 174.900 0.010 0.000 1.067 34 G CA 0.725 45.823 45.100 -0.004 0.000 0.902 34 G HN 1.852 nan 8.290 nan 0.000 0.500 35 V N -3.750 116.173 119.914 0.016 0.000 3.102 35 V HA 0.978 5.099 4.120 0.001 0.000 0.312 35 V C 0.487 176.601 176.094 0.032 0.000 1.135 35 V CA -0.790 61.532 62.300 0.036 0.000 1.022 35 V CB 1.710 33.574 31.823 0.068 0.000 1.056 35 V HN 1.883 nan 8.190 nan 0.000 0.436 36 A N 1.309 124.153 122.820 0.040 0.000 2.450 36 A HA 0.413 4.734 4.320 0.001 0.000 0.255 36 A C 1.109 178.724 177.584 0.052 0.000 1.096 36 A CA 0.151 52.212 52.037 0.039 0.000 0.778 36 A CB -0.023 18.996 19.000 0.032 0.000 1.031 36 A HN 1.037 nan 8.150 nan 0.000 0.494 37 K N 2.553 122.987 120.400 0.056 0.000 2.077 37 K HA -0.227 4.094 4.320 0.001 0.000 0.213 37 K C 2.008 178.680 176.600 0.119 0.000 1.051 37 K CA 2.319 58.649 56.287 0.073 0.000 0.929 37 K CB -0.323 32.249 32.500 0.120 0.000 0.715 37 K HN 0.848 nan 8.250 nan 0.000 0.451 38 G N 0.438 109.342 108.800 0.174 0.000 2.470 38 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 38 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 38 G C 1.347 176.364 174.900 0.194 0.000 1.121 38 G CA 0.433 45.687 45.100 0.256 0.000 0.766 38 G HN 0.148 nan 8.290 nan 0.000 0.553 39 L N 0.325 121.614 121.223 0.109 0.000 2.217 39 L HA 0.214 4.555 4.340 0.001 0.000 0.211 39 L C 2.601 179.581 176.870 0.184 0.000 1.107 39 L CA 0.865 55.773 54.840 0.114 0.000 0.783 39 L CB -0.139 42.005 42.059 0.142 0.000 0.919 39 L HN 0.219 nan 8.230 nan 0.000 0.442 40 I N -1.491 119.129 120.570 0.084 0.000 2.226 40 I HA -0.327 3.844 4.170 0.001 0.000 0.245 40 I C 1.886 178.036 176.117 0.056 0.000 1.100 40 I CA 1.375 62.713 61.300 0.063 0.000 1.374 40 I CB -0.273 37.560 38.000 -0.279 0.000 1.057 40 I HN 0.161 nan 8.210 nan 0.000 0.413 41 F N -0.722 119.355 119.950 0.212 0.000 2.293 41 F HA -0.145 4.383 4.527 0.001 0.000 0.297 41 F C 2.560 178.416 175.800 0.093 0.000 1.089 41 F CA 1.214 59.309 58.000 0.159 0.000 1.377 41 F CB -1.110 37.959 39.000 0.116 0.000 1.051 41 F HN 0.153 nan 8.300 nan 0.000 0.511 42 H N -1.104 118.021 119.070 0.091 0.000 2.319 42 H HA -0.226 4.330 4.556 0.001 0.000 0.299 42 H C 1.812 176.986 175.328 -0.257 0.000 1.092 42 H CA 2.246 58.216 56.048 -0.129 0.000 1.302 42 H CB -0.198 29.384 29.762 -0.300 0.000 1.373 42 H HN 0.228 nan 8.280 nan 0.000 0.497 43 Y N -0.863 119.263 120.300 -0.290 0.000 2.397 43 Y HA 0.091 4.642 4.550 0.001 0.000 0.292 43 Y C 0.145 175.385 175.900 -1.100 0.000 1.115 43 Y CA 0.277 57.910 58.100 -0.778 0.000 1.208 43 Y CB 0.380 38.273 38.460 -0.945 0.000 1.046 43 Y HN -0.005 nan 8.280 nan 0.000 0.552 44 F N -1.730 118.329 119.950 0.182 0.000 2.520 44 F HA 0.341 4.869 4.527 0.001 0.000 0.322 44 F C 0.994 176.905 175.800 0.185 0.000 1.103 44 F CA -1.386 56.712 58.000 0.164 0.000 0.926 44 F CB 1.513 40.608 39.000 0.158 0.000 1.154 44 F HN -0.550 nan 8.300 nan 0.000 0.453 45 K N 1.859 122.440 120.400 0.301 0.000 2.032 45 K HA -0.111 4.210 4.320 0.001 0.000 0.209 45 K C 0.266 177.092 176.600 0.378 0.000 1.048 45 K CA 2.278 58.721 56.287 0.259 0.000 0.927 45 K CB -0.802 31.807 32.500 0.182 0.000 0.712 45 K HN 0.986 nan 8.250 nan 0.000 0.441 46 N N -2.896 116.036 118.700 0.387 0.000 3.277 46 N HA 0.194 4.935 4.740 0.001 0.000 0.278 46 N C 0.265 175.994 175.510 0.364 0.000 1.544 46 N CA -0.603 52.697 53.050 0.416 0.000 0.869 46 N CB 0.569 39.236 38.487 0.300 0.000 1.584 46 N HN -0.072 nan 8.380 nan 0.000 0.564 47 K N -0.206 120.402 120.400 0.347 0.000 2.057 47 K HA -0.068 4.253 4.320 0.001 0.000 0.207 47 K C 0.987 177.846 176.600 0.431 0.000 1.049 47 K CA 1.434 57.922 56.287 0.336 0.000 0.931 47 K CB -0.133 32.516 32.500 0.249 0.000 0.714 47 K HN 0.581 nan 8.250 nan 0.000 0.440 48 E N 0.253 120.689 120.200 0.395 0.000 2.070 48 E HA -0.249 4.101 4.350 0.001 0.000 0.197 48 E C 1.963 178.783 176.600 0.365 0.000 1.004 48 E CA 1.608 58.223 56.400 0.359 0.000 0.805 48 E CB 0.011 29.838 29.700 0.211 0.000 0.744 48 E HN 0.283 nan 8.360 nan 0.000 0.451 49 E N 0.803 121.202 120.200 0.332 0.000 2.107 49 E HA -0.135 4.216 4.350 0.001 0.000 0.191 49 E C 1.957 178.787 176.600 0.384 0.000 0.982 49 E CA 0.340 56.954 56.400 0.357 0.000 0.809 49 E CB -0.231 29.658 29.700 0.315 0.000 0.756 49 E HN 0.118 nan 8.360 nan 0.000 0.459 50 L N 0.027 121.433 121.223 0.305 0.000 2.043 50 L HA -0.184 4.156 4.340 0.001 0.000 0.212 50 L C 2.159 179.133 176.870 0.174 0.000 1.075 50 L CA 2.033 56.875 54.840 0.003 0.000 0.752 50 L CB -1.015 41.053 42.059 0.016 0.000 0.891 50 L HN 0.321 nan 8.230 nan 0.000 0.432 51 Y N -1.421 119.042 120.300 0.271 0.000 2.145 51 Y HA -0.335 4.216 4.550 0.001 0.000 0.286 51 Y C 2.553 178.613 175.900 0.268 0.000 1.145 51 Y CA 2.174 60.390 58.100 0.193 0.000 1.148 51 Y CB -0.622 37.849 38.460 0.019 0.000 0.981 51 Y HN 0.386 nan 8.280 nan 0.000 0.507 52 Y N 1.101 121.578 120.300 0.296 0.000 2.097 52 Y HA -0.339 4.211 4.550 0.001 0.000 0.282 52 Y C 2.449 178.444 175.900 0.158 0.000 1.152 52 Y CA 2.462 60.685 58.100 0.205 0.000 1.136 52 Y CB -0.640 37.926 38.460 0.177 0.000 0.975 52 Y HN 0.256 nan 8.280 nan 0.000 0.498 53 Q N -0.637 119.230 119.800 0.111 0.000 2.123 53 Q HA -0.104 4.237 4.340 0.001 0.000 0.199 53 Q C 2.495 178.449 176.000 -0.076 0.000 0.966 53 Q CA 1.015 56.827 55.803 0.014 0.000 0.845 53 Q CB -0.299 28.574 28.738 0.225 0.000 0.907 53 Q HN 0.612 nan 8.270 nan 0.000 0.439 54 A N 0.253 123.000 122.820 -0.123 0.000 1.908 54 A HA -0.181 4.140 4.320 0.001 0.000 0.218 54 A C 0.924 178.445 177.584 -0.104 0.000 1.181 54 A CA 0.894 52.805 52.037 -0.209 0.000 0.627 54 A CB -0.648 18.147 19.000 -0.341 0.000 0.818 54 A HN 0.335 nan 8.150 nan 0.000 0.445 58 V N 3.290 123.155 119.914 -0.081 0.000 2.453 58 V HA -0.048 4.072 4.120 0.001 0.000 0.247 58 V C 2.975 179.033 176.094 -0.061 0.000 1.048 58 V CA 2.515 64.773 62.300 -0.070 0.000 1.049 58 V CB -1.153 30.619 31.823 -0.086 0.000 0.672 58 V HN 0.878 nan 8.190 nan 0.000 0.457 59 T N -1.380 113.142 114.554 -0.053 0.000 2.915 59 T HA -0.133 4.218 4.350 0.001 0.000 0.269 59 T C 1.887 176.576 174.700 -0.017 0.000 1.071 59 T CA 1.642 63.731 62.100 -0.017 0.000 1.132 59 T CB -0.442 68.458 68.868 0.054 0.000 0.878 59 T HN 0.613 nan 8.240 nan 0.000 0.479 60 E N 2.317 122.506 120.200 -0.018 0.000 2.072 60 E HA -0.087 4.264 4.350 0.001 0.000 0.191 60 E C 2.073 178.660 176.600 -0.022 0.000 0.985 60 E CA 1.380 57.773 56.400 -0.011 0.000 0.801 60 E CB -0.773 28.923 29.700 -0.007 0.000 0.750 60 E HN 0.759 nan 8.360 nan 0.000 0.452 61 K N -0.300 120.080 120.400 -0.034 0.000 2.097 61 K HA 0.087 4.408 4.320 0.001 0.000 0.205 61 K C 2.293 178.822 176.600 -0.117 0.000 1.050 61 K CA 1.228 57.486 56.287 -0.049 0.000 0.938 61 K CB -0.165 32.324 32.500 -0.019 0.000 0.718 61 K HN 0.312 nan 8.250 nan 0.000 0.442 62 L N 0.706 121.848 121.223 -0.135 0.000 2.217 62 L HA -0.137 4.204 4.340 0.001 0.000 0.211 62 L C 2.545 179.388 176.870 -0.045 0.000 1.107 62 L CA 0.936 55.671 54.840 -0.175 0.000 0.783 62 L CB -0.282 41.687 42.059 -0.150 0.000 0.919 62 L HN 0.256 nan 8.230 nan 0.000 0.442 63 Q N 0.510 120.299 119.800 -0.018 0.000 2.079 63 Q HA -0.216 4.124 4.340 0.001 0.000 0.200 63 Q C 2.683 178.707 176.000 0.040 0.000 0.974 63 Q CA 2.125 57.949 55.803 0.035 0.000 0.840 63 Q CB -0.006 28.750 28.738 0.030 0.000 0.898 63 Q HN 0.537 nan 8.270 nan 0.000 0.430 64 K N 1.125 121.525 120.400 0.000 0.000 2.057 64 K HA -0.174 4.147 4.320 0.001 0.000 0.207 64 K C 1.614 178.204 176.600 -0.016 0.000 1.049 64 K CA 1.459 57.739 56.287 -0.012 0.000 0.931 64 K CB -0.683 31.809 32.500 -0.014 0.000 0.714 64 K HN 0.223 nan 8.250 nan 0.000 0.440 65 E N -0.770 119.415 120.200 -0.025 0.000 2.097 65 E HA -0.168 4.183 4.350 0.001 0.000 0.196 65 E C 1.914 178.563 176.600 0.082 0.000 1.000 65 E CA 1.612 58.016 56.400 0.006 0.000 0.804 65 E CB -0.275 29.358 29.700 -0.111 0.000 0.740 65 E HN 0.641 nan 8.360 nan 0.000 0.454 66 F N 1.770 121.632 119.950 -0.147 0.000 2.234 66 F HA -0.043 4.484 4.527 0.001 0.000 0.296 66 F C 2.051 177.723 175.800 -0.213 0.000 1.089 66 F CA 1.137 58.882 58.000 -0.425 0.000 1.343 66 F CB 0.016 38.645 39.000 -0.618 0.000 1.040 66 F HN -0.076 nan 8.300 nan 0.000 0.498 67 E N 0.072 120.117 120.200 -0.258 0.000 2.077 67 E HA -0.210 4.141 4.350 0.001 0.000 0.193 67 E C 1.877 178.323 176.600 -0.257 0.000 0.989 67 E CA 1.201 57.424 56.400 -0.294 0.000 0.800 67 E CB -0.231 29.398 29.700 -0.118 0.000 0.746 67 E HN 0.370 nan 8.360 nan 0.000 0.452 68 N N 0.620 119.235 118.700 -0.143 0.000 2.043 68 N HA -0.195 4.546 4.740 0.001 0.000 0.193 68 N C 1.628 177.073 175.510 -0.108 0.000 1.037 68 N CA 1.056 54.053 53.050 -0.089 0.000 0.851 68 N CB -0.523 37.956 38.487 -0.012 0.000 1.027 68 N HN 0.139 nan 8.380 nan 0.000 0.422 69 F N 1.587 121.381 119.950 -0.259 0.000 2.113 69 F HA -0.013 4.515 4.527 0.001 0.000 0.297 69 F C 1.230 176.817 175.800 -0.356 0.000 1.103 69 F CA 0.214 58.063 58.000 -0.251 0.000 1.248 69 F CB -0.459 38.436 39.000 -0.175 0.000 0.999 69 F HN -0.028 nan 8.300 nan 0.000 0.475 73 N N 1.153 119.633 118.700 -0.366 0.000 2.177 73 N HA 0.056 4.797 4.740 0.001 0.000 0.218 73 N C 0.755 176.309 175.510 0.074 0.000 1.182 73 N CA 0.018 52.899 53.050 -0.281 0.000 0.882 73 N CB 0.703 38.700 38.487 -0.816 0.000 1.052 73 N HN 0.232 nan 8.380 nan 0.000 0.519 74 R N 0.830 121.340 120.500 0.017 0.000 2.200 74 R HA -0.031 4.310 4.340 0.001 0.000 0.234 74 R C 0.677 177.091 176.300 0.190 0.000 1.127 74 R CA 1.277 57.423 56.100 0.077 0.000 0.989 74 R CB -0.667 29.604 30.300 -0.048 0.000 0.869 74 R HN 0.168 nan 8.270 nan 0.000 0.459 75 N N 0.149 118.915 118.700 0.111 0.000 2.467 75 N HA 0.024 4.765 4.740 0.001 0.000 0.184 75 N C -0.070 175.506 175.510 0.111 0.000 1.106 75 N CA -0.156 52.946 53.050 0.087 0.000 0.892 75 N CB 0.185 38.697 38.487 0.041 0.000 0.969 75 N HN 0.155 nan 8.380 nan 0.000 0.454 76 R N 1.300 121.911 120.500 0.184 0.000 2.679 76 R HA 0.039 4.380 4.340 0.001 0.000 0.269 76 R C -0.170 176.245 176.300 0.191 0.000 1.076 76 R CA -0.467 55.753 56.100 0.199 0.000 1.160 76 R CB 0.298 30.762 30.300 0.273 0.000 1.054 76 R HN 0.148 nan 8.270 nan 0.000 0.507 77 D N 0.791 121.292 120.400 0.168 0.000 2.472 77 D HA -0.116 4.524 4.640 0.001 0.000 0.237 77 D C 1.079 177.490 176.300 0.184 0.000 1.141 77 D CA -0.136 53.955 54.000 0.151 0.000 0.875 77 D CB 0.609 41.518 40.800 0.182 0.000 1.192 77 D HN 0.395 nan 8.370 nan 0.000 0.450 78 I N 3.465 124.049 120.570 0.023 0.000 2.248 78 I HA -0.215 3.955 4.170 0.001 0.000 0.248 78 I C 1.334 177.470 176.117 0.031 0.000 1.107 78 I CA 1.574 62.814 61.300 -0.100 0.000 1.373 78 I CB -0.449 37.295 38.000 -0.428 0.000 1.055 78 I HN 0.569 nan 8.210 nan 0.000 0.418 79 F N 0.247 120.302 119.950 0.176 0.000 2.163 79 F HA -0.124 4.404 4.527 0.001 0.000 0.297 79 F C 2.394 178.337 175.800 0.238 0.000 1.094 79 F CA 1.556 59.672 58.000 0.193 0.000 1.290 79 F CB -0.920 38.138 39.000 0.095 0.000 1.017 79 F HN 0.127 nan 8.300 nan 0.000 0.483 80 D N 0.028 120.666 120.400 0.397 0.000 2.097 80 D HA -0.200 4.441 4.640 0.001 0.000 0.195 80 D C 1.109 177.636 176.300 0.378 0.000 0.989 80 D CA 0.567 54.756 54.000 0.314 0.000 0.827 80 D CB -0.351 40.593 40.800 0.241 0.000 0.966 80 D HN 0.042 nan 8.370 nan 0.000 0.456 84 R N 0.597 121.214 120.500 0.195 0.000 2.062 84 R HA 0.038 4.379 4.340 0.001 0.000 0.229 84 R C 2.203 178.525 176.300 0.036 0.000 1.128 84 R CA 1.694 57.916 56.100 0.204 0.000 0.960 84 R CB -0.395 30.130 30.300 0.374 0.000 0.855 84 R HN 0.303 nan 8.270 nan 0.000 0.432 85 W N 1.539 122.608 121.300 -0.385 0.000 2.318 85 W HA -0.256 4.404 4.660 0.001 0.000 0.313 85 W C 1.552 177.796 176.519 -0.458 0.000 1.221 85 W CA 1.481 58.306 57.345 -0.868 0.000 1.266 85 W CB -0.203 28.837 29.460 -0.701 0.000 1.150 85 W HN 0.059 nan 8.180 nan 0.000 0.496 86 I N 0.622 120.919 120.570 -0.455 0.000 2.286 86 I HA -0.321 3.850 4.170 0.001 0.000 0.248 86 I C 2.507 178.394 176.117 -0.384 0.000 1.115 86 I CA 1.868 62.884 61.300 -0.472 0.000 1.392 86 I CB -0.734 37.174 38.000 -0.154 0.000 1.065 86 I HN 0.077 nan 8.210 nan 0.000 0.418 87 E N 1.081 121.136 120.200 -0.242 0.000 2.072 87 E HA -0.233 4.117 4.350 0.001 0.000 0.191 87 E C 2.169 178.628 176.600 -0.235 0.000 0.985 87 E CA 0.967 57.267 56.400 -0.166 0.000 0.801 87 E CB 0.182 29.847 29.700 -0.058 0.000 0.750 87 E HN 0.217 nan 8.360 nan 0.000 0.452 88 K N 1.018 121.211 120.400 -0.345 0.000 2.002 88 K HA -0.156 4.165 4.320 0.001 0.000 0.209 88 K C 2.118 178.388 176.600 -0.550 0.000 1.048 88 K CA 1.221 57.275 56.287 -0.389 0.000 0.930 88 K CB -0.240 32.005 32.500 -0.426 0.000 0.714 88 K HN 0.080 nan 8.250 nan 0.000 0.438 89 K N 0.642 120.442 120.400 -1.001 0.000 2.034 89 K HA -0.139 4.182 4.320 0.001 0.000 0.214 89 K C 2.277 178.615 176.600 -0.437 0.000 1.051 89 K CA 1.537 57.307 56.287 -0.863 0.000 0.931 89 K CB -0.280 31.589 32.500 -1.052 0.000 0.715 89 K HN 0.066 nan 8.250 nan 0.000 0.446 90 L N 0.752 121.749 121.223 -0.377 0.000 2.079 90 L HA -0.230 4.111 4.340 0.001 0.000 0.210 90 L C 2.229 179.028 176.870 -0.119 0.000 1.081 90 L CA 1.414 56.121 54.840 -0.222 0.000 0.752 90 L CB -0.395 41.571 42.059 -0.156 0.000 0.896 90 L HN 0.283 nan 8.230 nan 0.000 0.433 91 E N -1.052 119.084 120.200 -0.107 0.000 2.107 91 E HA -0.234 4.117 4.350 0.001 0.000 0.191 91 E C 2.022 178.639 176.600 0.029 0.000 0.982 91 E CA 0.985 57.362 56.400 -0.037 0.000 0.809 91 E CB -0.142 29.542 29.700 -0.027 0.000 0.756 91 E HN 0.382 nan 8.360 nan 0.000 0.459 92 Y N 1.732 121.973 120.300 -0.098 0.000 2.165 92 Y HA -0.268 4.283 4.550 0.001 0.000 0.286 92 Y C 2.372 178.309 175.900 0.062 0.000 1.155 92 Y CA 1.849 59.930 58.100 -0.031 0.000 1.164 92 Y CB -0.118 38.212 38.460 -0.217 0.000 0.978 92 Y HN -0.063 nan 8.280 nan 0.000 0.513 93 S N -0.052 115.674 115.700 0.044 0.000 2.402 93 S HA -0.124 4.346 4.470 0.001 0.000 0.229 93 S C 2.196 176.806 174.600 0.015 0.000 1.021 93 S CA 0.820 59.040 58.200 0.033 0.000 0.974 93 S CB -0.628 62.611 63.200 0.066 0.000 0.800 93 S HN 0.569 nan 8.310 nan 0.000 0.484 94 A N 1.859 124.675 122.820 -0.007 0.000 1.968 94 A HA 0.001 4.322 4.320 0.001 0.000 0.217 94 A C 2.263 179.804 177.584 -0.072 0.000 1.169 94 A CA 1.477 53.497 52.037 -0.029 0.000 0.638 94 A CB -0.567 18.410 19.000 -0.038 0.000 0.812 94 A HN 0.586 nan 8.150 nan 0.000 0.446 95 S N -1.437 114.202 115.700 -0.102 0.000 2.524 95 S HA 0.054 4.524 4.470 0.001 0.000 0.216 95 S C 0.360 174.670 174.600 -0.483 0.000 0.987 95 S CA 0.289 58.344 58.200 -0.242 0.000 0.909 95 S CB -0.391 62.667 63.200 -0.238 0.000 0.781 95 S HN 0.595 nan 8.310 nan 0.000 0.521 96 H N 1.758 120.634 119.070 -0.323 0.000 2.429 96 H HA 0.370 4.927 4.556 0.001 0.000 0.237 96 H C -2.060 173.170 175.328 -0.165 0.000 1.378 96 H CA -1.733 54.120 56.048 -0.326 0.000 1.170 96 H CB 0.731 30.112 29.762 -0.635 0.000 1.671 96 H HN 0.262 nan 8.280 nan 0.000 0.541 97 P HA -0.153 nan 4.420 nan 0.000 0.220 97 P C 1.023 178.337 177.300 0.023 0.000 1.148 97 P CA 1.108 64.206 63.100 -0.003 0.000 0.803 97 P CB 0.766 32.452 31.700 -0.023 0.000 0.782 98 E N 0.471 120.675 120.200 0.007 0.000 2.028 98 E HA -0.171 4.180 4.350 0.001 0.000 0.191 98 E C 2.136 178.781 176.600 0.076 0.000 0.988 98 E CA 1.069 57.486 56.400 0.028 0.000 0.799 98 E CB -0.319 29.374 29.700 -0.012 0.000 0.755 98 E HN 0.400 nan 8.360 nan 0.000 0.447 99 E N 0.479 120.721 120.200 0.069 0.000 2.118 99 E HA -0.205 4.146 4.350 0.001 0.000 0.195 99 E C 2.053 178.731 176.600 0.129 0.000 0.992 99 E CA 0.865 57.330 56.400 0.108 0.000 0.804 99 E CB -0.122 29.636 29.700 0.096 0.000 0.741 99 E HN 0.222 nan 8.360 nan 0.000 0.458 100 A N 1.718 124.600 122.820 0.103 0.000 1.898 100 A HA -0.203 4.118 4.320 0.001 0.000 0.216 100 A C 1.680 179.327 177.584 0.105 0.000 1.181 100 A CA 1.655 53.755 52.037 0.105 0.000 0.620 100 A CB -0.260 18.814 19.000 0.122 0.000 0.819 100 A HN 0.070 nan 8.150 nan 0.000 0.442 101 D N -1.167 119.300 120.400 0.113 0.000 2.144 101 D HA -0.094 4.547 4.640 0.001 0.000 0.200 101 D C 1.554 177.949 176.300 0.159 0.000 0.978 101 D CA 1.016 55.085 54.000 0.115 0.000 0.833 101 D CB -0.400 40.464 40.800 0.107 0.000 0.961 101 D HN 0.460 nan 8.370 nan 0.000 0.470 102 F N 1.443 121.418 119.950 0.042 0.000 2.102 102 F HA -0.089 4.439 4.527 0.001 0.000 0.298 102 F C 2.000 177.813 175.800 0.021 0.000 1.105 102 F CA 1.065 59.093 58.000 0.045 0.000 1.239 102 F CB -0.462 38.518 39.000 -0.032 0.000 0.991 102 F HN -0.131 nan 8.300 nan 0.000 0.474 103 L N 0.057 121.149 121.223 -0.219 0.000 2.127 103 L HA -0.248 4.093 4.340 0.001 0.000 0.211 103 L C 2.128 178.957 176.870 -0.068 0.000 1.089 103 L CA 0.557 55.203 54.840 -0.323 0.000 0.757 103 L CB -0.727 41.246 42.059 -0.144 0.000 0.899 103 L HN 0.184 nan 8.230 nan 0.000 0.434 104 I N -0.296 120.264 120.570 -0.016 0.000 3.111 104 I HA -0.127 4.043 4.170 0.001 0.000 0.272 104 I C 2.486 178.622 176.117 0.031 0.000 1.268 104 I CA 1.278 62.597 61.300 0.031 0.000 1.467 104 I CB -1.662 36.365 38.000 0.045 0.000 1.087 104 I HN 0.362 nan 8.210 nan 0.000 0.467 105 T N -1.907 112.663 114.554 0.026 0.000 3.118 105 T HA -0.041 4.310 4.350 0.001 0.000 0.260 105 T C 1.828 176.547 174.700 0.033 0.000 1.139 105 T CA 0.149 62.287 62.100 0.064 0.000 1.085 105 T CB -0.354 68.609 68.868 0.158 0.000 0.934 105 T HN 0.155 nan 8.240 nan 0.000 0.518 106 L N 1.685 122.939 121.223 0.051 0.000 2.042 106 L HA -0.024 4.317 4.340 0.001 0.000 0.210 106 L C 2.523 179.332 176.870 -0.101 0.000 1.076 106 L CA 1.243 56.056 54.840 -0.044 0.000 0.749 106 L CB -1.041 40.969 42.059 -0.083 0.000 0.893 106 L HN 0.173 nan 8.230 nan 0.000 0.432 107 V N -0.078 119.804 119.914 -0.053 0.000 2.242 107 V HA -0.435 3.686 4.120 0.001 0.000 0.257 107 V C 2.473 178.521 176.094 -0.077 0.000 1.073 107 V CA 2.450 64.719 62.300 -0.051 0.000 1.058 107 V CB -1.269 30.542 31.823 -0.020 0.000 0.664 107 V HN 0.806 nan 8.190 nan 0.000 0.451 108 S N -1.624 114.032 115.700 -0.074 0.000 2.650 108 S HA 0.155 4.626 4.470 0.001 0.000 0.219 108 S C 0.282 174.789 174.600 -0.155 0.000 0.960 108 S CA -0.098 58.059 58.200 -0.071 0.000 0.925 108 S CB -0.187 63.009 63.200 -0.006 0.000 0.775 108 S HN 0.253 nan 8.310 nan 0.000 0.525 109 V N 2.156 121.907 119.914 -0.272 0.000 2.966 109 V HA 0.312 4.432 4.120 0.001 0.000 0.317 109 V C 0.302 176.172 176.094 -0.373 0.000 1.070 109 V CA -0.982 61.010 62.300 -0.513 0.000 1.008 109 V CB 1.450 32.820 31.823 -0.755 0.000 1.070 109 V HN 0.495 nan 8.190 nan 0.000 0.457 110 D N 1.382 121.520 120.400 -0.436 0.000 2.563 110 D HA -0.128 4.513 4.640 0.001 0.000 0.229 110 D C 1.170 177.353 176.300 -0.196 0.000 1.159 110 D CA 0.924 54.773 54.000 -0.252 0.000 0.869 110 D CB 0.627 41.288 40.800 -0.233 0.000 1.203 110 D HN 0.707 nan 8.370 nan 0.000 0.478 111 E N 1.831 121.956 120.200 -0.126 0.000 2.058 111 E HA -0.176 4.175 4.350 0.001 0.000 0.194 111 E C 1.946 178.487 176.600 -0.097 0.000 0.997 111 E CA 1.315 57.655 56.400 -0.099 0.000 0.801 111 E CB -0.372 29.287 29.700 -0.068 0.000 0.746 111 E HN 0.730 nan 8.360 nan 0.000 0.450 112 G N 0.898 109.644 108.800 -0.090 0.000 2.422 112 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 112 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 112 G C 1.458 176.301 174.900 -0.094 0.000 1.140 112 G CA 0.588 45.641 45.100 -0.079 0.000 0.775 112 G HN 0.224 nan 8.290 nan 0.000 0.545 113 L N 0.577 121.725 121.223 -0.126 0.000 2.005 113 L HA 0.168 4.509 4.340 0.001 0.000 0.207 113 L C 2.743 179.545 176.870 -0.114 0.000 1.072 113 L CA 2.039 56.804 54.840 -0.124 0.000 0.744 113 L CB -0.800 41.131 42.059 -0.213 0.000 0.895 113 L HN 0.221 nan 8.230 nan 0.000 0.433 114 R N -0.168 120.233 120.500 -0.166 0.000 2.112 114 R HA -0.279 4.061 4.340 0.001 0.000 0.242 114 R C 2.388 178.626 176.300 -0.103 0.000 1.137 114 R CA 2.817 58.825 56.100 -0.153 0.000 0.944 114 R CB -0.383 29.824 30.300 -0.154 0.000 0.857 114 R HN 0.420 nan 8.270 nan 0.000 0.435 115 K N 1.158 121.510 120.400 -0.081 0.000 2.009 115 K HA -0.225 4.096 4.320 0.001 0.000 0.210 115 K C 2.065 178.644 176.600 -0.035 0.000 1.049 115 K CA 1.864 58.119 56.287 -0.054 0.000 0.929 115 K CB -0.890 31.581 32.500 -0.048 0.000 0.714 115 K HN 0.481 nan 8.250 nan 0.000 0.440 116 R N -0.081 120.398 120.500 -0.036 0.000 2.091 116 R HA -0.011 4.330 4.340 0.001 0.000 0.238 116 R C 2.362 178.709 176.300 0.079 0.000 1.136 116 R CA 1.775 57.870 56.100 -0.007 0.000 0.959 116 R CB -0.420 29.831 30.300 -0.081 0.000 0.856 116 R HN 0.527 nan 8.270 nan 0.000 0.437 117 I N 0.467 121.072 120.570 0.059 0.000 2.286 117 I HA -0.252 3.919 4.170 0.001 0.000 0.245 117 I C 2.063 178.153 176.117 -0.044 0.000 1.104 117 I CA 0.923 62.231 61.300 0.013 0.000 1.397 117 I CB -0.116 37.749 38.000 -0.225 0.000 1.072 117 I HN 0.237 nan 8.210 nan 0.000 0.417 118 L N -0.165 121.024 121.223 -0.056 0.000 2.083 118 L HA -0.234 4.106 4.340 0.001 0.000 0.209 118 L C 2.423 179.296 176.870 0.006 0.000 1.083 118 L CA 1.032 55.852 54.840 -0.033 0.000 0.752 118 L CB -0.438 41.599 42.059 -0.036 0.000 0.899 118 L HN 0.238 nan 8.230 nan 0.000 0.433 119 L N -0.731 120.502 121.223 0.016 0.000 2.141 119 L HA -0.192 4.149 4.340 0.001 0.000 0.209 119 L C 2.156 179.059 176.870 0.054 0.000 1.094 119 L CA 1.630 56.489 54.840 0.031 0.000 0.763 119 L CB -0.768 41.307 42.059 0.027 0.000 0.908 119 L HN 0.232 nan 8.230 nan 0.000 0.437 120 D N -0.749 119.695 120.400 0.074 0.000 2.183 120 D HA -0.086 4.555 4.640 0.001 0.000 0.203 120 D C 2.339 178.684 176.300 0.075 0.000 0.969 120 D CA 0.784 54.840 54.000 0.092 0.000 0.842 120 D CB 0.242 41.126 40.800 0.140 0.000 0.957 120 D HN 0.289 nan 8.370 nan 0.000 0.484 121 L N 0.974 122.234 121.223 0.061 0.000 2.046 121 L HA -0.175 4.165 4.340 0.001 0.000 0.208 121 L C 2.359 179.283 176.870 0.090 0.000 1.077 121 L CA 1.172 56.056 54.840 0.073 0.000 0.747 121 L CB -0.347 41.749 42.059 0.062 0.000 0.896 121 L HN -0.027 nan 8.230 nan 0.000 0.432 122 E N 0.300 120.548 120.200 0.079 0.000 2.038 122 E HA -0.260 4.091 4.350 0.001 0.000 0.195 122 E C 2.182 178.848 176.600 0.110 0.000 1.000 122 E CA 1.452 57.907 56.400 0.090 0.000 0.803 122 E CB -0.055 29.672 29.700 0.045 0.000 0.750 122 E HN 0.379 nan 8.360 nan 0.000 0.448 123 K N 0.486 120.938 120.400 0.087 0.000 2.113 123 K HA -0.175 4.146 4.320 0.001 0.000 0.208 123 K C 2.452 179.109 176.600 0.096 0.000 1.047 123 K CA 1.596 57.935 56.287 0.087 0.000 0.928 123 K CB -0.273 32.273 32.500 0.076 0.000 0.716 123 K HN 0.126 nan 8.250 nan 0.000 0.446 124 S N 0.669 116.423 115.700 0.089 0.000 2.453 124 S HA -0.138 4.333 4.470 0.001 0.000 0.231 124 S C 1.666 176.307 174.600 0.069 0.000 1.005 124 S CA 0.840 59.084 58.200 0.072 0.000 0.949 124 S CB 0.012 63.245 63.200 0.054 0.000 0.774 124 S HN 0.313 nan 8.310 nan 0.000 0.510 125 Q N -0.197 119.671 119.800 0.114 0.000 2.282 125 Q HA 0.300 4.641 4.340 0.001 0.000 0.206 125 Q C 1.973 178.136 176.000 0.272 0.000 0.878 125 Q CA -0.318 55.558 55.803 0.122 0.000 0.944 125 Q CB 0.234 29.117 28.738 0.241 0.000 1.100 125 Q HN 0.537 nan 8.270 nan 0.000 0.509 126 R N 0.195 120.841 120.500 0.244 0.000 2.073 126 R HA -0.117 4.224 4.340 0.001 0.000 0.234 126 R C 2.300 178.743 176.300 0.238 0.000 1.134 126 R CA 1.397 57.658 56.100 0.268 0.000 0.952 126 R CB -0.641 29.758 30.300 0.164 0.000 0.850 126 R HN 0.121 nan 8.270 nan 0.000 0.433 127 V N 1.280 121.305 119.914 0.185 0.000 2.380 127 V HA -0.280 3.840 4.120 0.001 0.000 0.251 127 V C 1.916 178.145 176.094 0.225 0.000 1.063 127 V CA 1.990 64.403 62.300 0.188 0.000 1.055 127 V CB -0.485 31.453 31.823 0.191 0.000 0.657 127 V HN 0.304 nan 8.190 nan 0.000 0.455 128 F N 0.122 120.054 119.950 -0.030 0.000 2.146 128 F HA -0.106 4.421 4.527 0.001 0.000 0.298 128 F C 1.786 177.498 175.800 -0.147 0.000 1.096 128 F CA 2.030 59.872 58.000 -0.262 0.000 1.275 128 F CB -0.426 37.970 39.000 -1.007 0.000 1.008 128 F HN 0.244 nan 8.300 nan 0.000 0.480 129 F N 0.727 120.674 119.950 -0.006 0.000 2.367 129 F HA -0.041 4.487 4.527 0.001 0.000 0.298 129 F C 2.123 177.863 175.800 -0.100 0.000 1.094 129 F CA 1.026 58.975 58.000 -0.085 0.000 1.409 129 F CB -0.769 38.288 39.000 0.096 0.000 1.064 129 F HN -0.050 nan 8.300 nan 0.000 0.528 130 D N -0.349 120.132 120.400 0.134 0.000 2.097 130 D HA -0.190 4.451 4.640 0.001 0.000 0.197 130 D C 2.077 178.373 176.300 -0.006 0.000 0.984 130 D CA 1.047 55.087 54.000 0.066 0.000 0.826 130 D CB -0.707 40.146 40.800 0.087 0.000 0.973 130 D HN 0.203 nan 8.370 nan 0.000 0.460 131 F N 1.327 121.182 119.950 -0.160 0.000 2.126 131 F HA -0.230 4.298 4.527 0.001 0.000 0.299 131 F C 2.109 177.712 175.800 -0.328 0.000 1.096 131 F CA 1.126 58.980 58.000 -0.242 0.000 1.255 131 F CB -0.327 38.517 39.000 -0.260 0.000 0.997 131 F HN -0.197 nan 8.300 nan 0.000 0.479 132 V N 2.184 121.846 119.914 -0.420 0.000 2.295 132 V HA -0.315 3.806 4.120 0.001 0.000 0.246 132 V C 2.633 178.510 176.094 -0.361 0.000 1.049 132 V CA 2.438 64.441 62.300 -0.495 0.000 1.024 132 V CB -0.862 30.693 31.823 -0.446 0.000 0.648 132 V HN 0.475 nan 8.190 nan 0.000 0.447 133 R N 0.396 120.768 120.500 -0.214 0.000 2.148 133 R HA -0.123 4.218 4.340 0.001 0.000 0.223 133 R C 1.898 178.085 176.300 -0.187 0.000 1.088 133 R CA 1.665 57.671 56.100 -0.156 0.000 0.985 133 R CB -0.463 29.795 30.300 -0.070 0.000 0.880 133 R HN 0.525 nan 8.270 nan 0.000 0.451 134 E N 1.088 121.152 120.200 -0.225 0.000 2.031 134 E HA -0.125 4.226 4.350 0.001 0.000 0.193 134 E C 1.845 178.269 176.600 -0.293 0.000 0.994 134 E CA 1.278 57.542 56.400 -0.225 0.000 0.800 134 E CB 0.085 29.658 29.700 -0.212 0.000 0.752 134 E HN 0.205 nan 8.360 nan 0.000 0.447 135 K N 0.578 120.694 120.400 -0.474 0.000 2.147 135 K HA -0.088 4.233 4.320 0.001 0.000 0.205 135 K C 2.168 178.577 176.600 -0.317 0.000 1.049 135 K CA 0.719 56.722 56.287 -0.475 0.000 0.936 135 K CB -0.233 31.806 32.500 -0.767 0.000 0.722 135 K HN 0.220 nan 8.250 nan 0.000 0.446 136 L N 0.906 121.956 121.223 -0.290 0.000 2.191 136 L HA -0.152 4.188 4.340 0.001 0.000 0.212 136 L C 2.011 178.806 176.870 -0.126 0.000 1.103 136 L CA 1.183 55.906 54.840 -0.195 0.000 0.769 136 L CB -0.294 41.662 42.059 -0.172 0.000 0.908 136 L HN 0.119 nan 8.230 nan 0.000 0.438 137 K N -0.360 119.962 120.400 -0.130 0.000 2.504 137 K HA -0.083 4.237 4.320 0.001 0.000 0.195 137 K C 0.758 177.310 176.600 -0.080 0.000 1.036 137 K CA 0.573 56.806 56.287 -0.091 0.000 0.984 137 K CB 0.024 32.472 32.500 -0.088 0.000 0.788 137 K HN 0.282 nan 8.250 nan 0.000 0.488 138 D N 0.503 120.845 120.400 -0.097 0.000 2.367 138 D HA 0.058 4.699 4.640 0.001 0.000 0.207 138 D C 0.497 176.772 176.300 -0.042 0.000 1.034 138 D CA 0.282 54.237 54.000 -0.073 0.000 0.861 138 D CB 0.293 41.037 40.800 -0.095 0.000 0.943 138 D HN 0.090 nan 8.370 nan 0.000 0.515 139 L N 1.147 122.350 121.223 -0.032 0.000 2.417 139 L HA 0.145 4.486 4.340 0.001 0.000 0.268 139 L C 0.623 177.496 176.870 0.005 0.000 1.158 139 L CA -0.418 54.429 54.840 0.011 0.000 0.819 139 L CB 0.619 42.711 42.059 0.055 0.000 1.112 139 L HN -0.256 nan 8.230 nan 0.000 0.458 140 D N 3.480 123.887 120.400 0.011 0.000 2.470 140 D HA 0.241 4.881 4.640 0.001 0.000 0.226 140 D C -0.146 176.159 176.300 0.009 0.000 1.196 140 D CA -0.053 53.950 54.000 0.004 0.000 0.979 140 D CB 0.098 40.898 40.800 0.001 0.000 1.059 140 D HN 0.250 nan 8.370 nan 0.000 0.515 141 L N 1.912 123.140 121.223 0.008 0.000 2.439 141 L HA 0.308 4.649 4.340 0.001 0.000 0.269 141 L C 1.242 178.115 176.870 0.005 0.000 1.179 141 L CA -0.700 54.147 54.840 0.012 0.000 0.828 141 L CB 0.782 42.847 42.059 0.010 0.000 1.106 141 L HN 0.291 nan 8.230 nan 0.000 0.467 142 A N 2.327 125.150 122.820 0.005 0.000 2.366 142 A HA 0.086 4.407 4.320 0.001 0.000 0.250 142 A C 0.235 177.822 177.584 0.004 0.000 1.099 142 A CA -0.321 51.717 52.037 0.001 0.000 0.794 142 A CB 0.105 19.105 19.000 -0.001 0.000 1.056 142 A HN 0.785 nan 8.150 nan 0.000 0.499 143 E N 0.002 120.204 120.200 0.003 0.000 2.480 143 E HA 0.077 4.428 4.350 0.001 0.000 0.258 143 E C -0.484 176.121 176.600 0.008 0.000 0.984 143 E CA 0.662 57.065 56.400 0.004 0.000 0.930 143 E CB 0.005 29.706 29.700 0.003 0.000 0.936 143 E HN 0.582 nan 8.360 nan 0.000 0.466 144 D N 1.368 121.772 120.400 0.007 0.000 2.911 144 D HA -0.168 4.473 4.640 0.001 0.000 0.199 144 D C -0.470 175.837 176.300 0.011 0.000 1.041 144 D CA 0.874 54.879 54.000 0.008 0.000 1.013 144 D CB -1.146 39.660 40.800 0.010 0.000 1.093 144 D HN 0.239 nan 8.370 nan 0.000 0.431 145 V N 2.395 122.318 119.914 0.015 0.000 2.389 145 V HA 0.352 4.473 4.120 0.001 0.000 0.264 145 V C 1.260 177.358 176.094 0.006 0.000 1.049 145 V CA 0.289 62.600 62.300 0.019 0.000 0.932 145 V CB 0.988 32.829 31.823 0.030 0.000 1.011 145 V HN 0.276 nan 8.190 nan 0.000 0.475 146 T N 0.539 115.092 114.554 -0.003 0.000 2.912 146 T HA 0.318 4.668 4.350 0.001 0.000 0.280 146 T C 0.981 175.668 174.700 -0.021 0.000 0.989 146 T CA -0.479 61.613 62.100 -0.013 0.000 0.995 146 T CB 1.766 70.624 68.868 -0.018 0.000 1.077 146 T HN 0.651 nan 8.240 nan 0.000 0.531 147 E N 0.345 120.527 120.200 -0.030 0.000 2.153 147 E HA -0.145 4.206 4.350 0.001 0.000 0.194 147 E C 2.370 178.939 176.600 -0.052 0.000 0.988 147 E CA 1.401 57.775 56.400 -0.042 0.000 0.811 147 E CB -0.354 29.317 29.700 -0.049 0.000 0.746 147 E HN 0.880 nan 8.360 nan 0.000 0.466 148 E N 0.969 121.138 120.200 -0.051 0.000 2.072 148 E HA -0.132 4.219 4.350 0.001 0.000 0.190 148 E C 1.851 178.392 176.600 -0.098 0.000 0.982 148 E CA 1.216 57.576 56.400 -0.067 0.000 0.803 148 E CB -0.712 28.956 29.700 -0.052 0.000 0.755 148 E HN 0.370 nan 8.360 nan 0.000 0.453 149 I N 0.645 121.167 120.570 -0.079 0.000 2.179 149 I HA -0.206 3.965 4.170 0.001 0.000 0.242 149 I C 3.089 179.171 176.117 -0.059 0.000 1.088 149 I CA 1.205 62.449 61.300 -0.094 0.000 1.357 149 I CB -0.289 37.686 38.000 -0.041 0.000 1.051 149 I HN 0.390 nan 8.210 nan 0.000 0.409 150 A N 0.673 123.482 122.820 -0.018 0.000 1.883 150 A HA -0.240 4.081 4.320 0.001 0.000 0.217 150 A C 2.262 179.820 177.584 -0.043 0.000 1.186 150 A CA 1.734 53.773 52.037 0.005 0.000 0.624 150 A CB -0.853 18.141 19.000 -0.009 0.000 0.822 150 A HN 0.393 nan 8.150 nan 0.000 0.444 151 L N -0.242 120.932 121.223 -0.082 0.000 2.056 151 L HA -0.120 4.220 4.340 0.001 0.000 0.207 151 L C 2.260 179.033 176.870 -0.161 0.000 1.078 151 L CA 2.194 56.979 54.840 -0.092 0.000 0.749 151 L CB -0.490 41.527 42.059 -0.070 0.000 0.901 151 L HN 0.324 nan 8.230 nan 0.000 0.433 152 K N -1.338 118.889 120.400 -0.287 0.000 2.032 152 K HA -0.226 4.095 4.320 0.001 0.000 0.209 152 K C 2.129 178.242 176.600 -0.812 0.000 1.048 152 K CA 1.709 57.599 56.287 -0.661 0.000 0.927 152 K CB -0.499 31.457 32.500 -0.907 0.000 0.712 152 K HN 0.214 nan 8.250 nan 0.000 0.441 153 F N 2.129 121.709 119.950 -0.617 0.000 2.069 153 F HA -0.122 4.405 4.527 0.001 0.000 0.298 153 F C 1.293 176.985 175.800 -0.180 0.000 1.113 153 F CA 0.996 58.795 58.000 -0.335 0.000 1.214 153 F CB -0.602 38.290 39.000 -0.180 0.000 0.978 153 F HN -0.109 nan 8.300 nan 0.000 0.474 157 F N 1.523 121.714 119.950 0.401 0.000 2.069 157 F HA -0.144 4.384 4.527 0.001 0.000 0.298 157 F C 2.068 178.133 175.800 0.442 0.000 1.113 157 F CA 1.866 60.072 58.000 0.343 0.000 1.214 157 F CB -0.993 38.143 39.000 0.227 0.000 0.978 157 F HN -0.247 nan 8.300 nan 0.000 0.474 158 F N 0.840 120.842 119.950 0.086 0.000 2.126 158 F HA -0.176 4.351 4.527 0.001 0.000 0.299 158 F C 2.800 178.630 175.800 0.050 0.000 1.096 158 F CA 1.322 59.313 58.000 -0.014 0.000 1.255 158 F CB -1.794 37.319 39.000 0.189 0.000 0.997 158 F HN -0.028 nan 8.300 nan 0.000 0.479 159 S N 0.026 115.926 115.700 0.334 0.000 2.368 159 S HA -0.130 4.341 4.470 0.001 0.000 0.225 159 S C 2.503 177.199 174.600 0.160 0.000 1.030 159 S CA 1.191 59.523 58.200 0.222 0.000 0.999 159 S CB -1.074 62.260 63.200 0.224 0.000 0.844 159 S HN 0.477 nan 8.310 nan 0.000 0.459 160 G N 1.004 109.914 108.800 0.185 0.000 2.404 160 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 160 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 160 G C 1.226 176.236 174.900 0.183 0.000 1.174 160 G CA 0.625 45.830 45.100 0.174 0.000 0.780 160 G HN 0.460 nan 8.290 nan 0.000 0.537 161 F N 2.174 122.083 119.950 -0.069 0.000 2.126 161 F HA -0.103 4.425 4.527 0.001 0.000 0.299 161 F C 2.485 178.302 175.800 0.028 0.000 1.096 161 F CA 1.786 59.742 58.000 -0.074 0.000 1.255 161 F CB -0.455 38.365 39.000 -0.299 0.000 0.997 161 F HN 0.311 nan 8.300 nan 0.000 0.479 162 E N 0.527 120.669 120.200 -0.097 0.000 2.085 162 E HA -0.232 4.118 4.350 0.001 0.000 0.194 162 E C 2.056 178.645 176.600 -0.018 0.000 0.994 162 E CA 2.056 58.369 56.400 -0.144 0.000 0.801 162 E CB -0.480 29.192 29.700 -0.047 0.000 0.743 162 E HN 0.591 nan 8.360 nan 0.000 0.453 163 E N -0.329 119.887 120.200 0.026 0.000 2.085 163 E HA -0.183 4.168 4.350 0.001 0.000 0.194 163 E C 2.232 178.848 176.600 0.026 0.000 0.994 163 E CA 1.794 58.216 56.400 0.036 0.000 0.801 163 E CB -0.178 29.551 29.700 0.049 0.000 0.743 163 E HN 0.415 nan 8.360 nan 0.000 0.453 164 V N -0.695 119.247 119.914 0.047 0.000 2.379 164 V HA -0.245 3.875 4.120 0.001 0.000 0.245 164 V C 2.189 178.286 176.094 0.005 0.000 1.044 164 V CA 1.670 63.998 62.300 0.047 0.000 1.036 164 V CB -1.017 30.895 31.823 0.148 0.000 0.664 164 V HN 0.274 nan 8.190 nan 0.000 0.453 165 Y N 1.546 121.759 120.300 -0.145 0.000 2.081 165 Y HA -0.251 4.300 4.550 0.001 0.000 0.280 165 Y C 2.199 178.081 175.900 -0.029 0.000 1.163 165 Y CA 2.511 60.562 58.100 -0.082 0.000 1.135 165 Y CB -0.449 37.789 38.460 -0.371 0.000 0.970 165 Y HN 0.238 nan 8.280 nan 0.000 0.498 166 L N -0.012 121.179 121.223 -0.053 0.000 2.012 166 L HA -0.254 4.087 4.340 0.001 0.000 0.210 166 L C 2.801 179.573 176.870 -0.163 0.000 1.073 166 L CA 1.903 56.677 54.840 -0.110 0.000 0.748 166 L CB -0.665 41.407 42.059 0.022 0.000 0.891 166 L HN 0.186 nan 8.230 nan 0.000 0.431 167 R N -0.621 119.805 120.500 -0.123 0.000 2.120 167 R HA -0.133 4.208 4.340 0.001 0.000 0.234 167 R C 1.951 178.122 176.300 -0.214 0.000 1.123 167 R CA 1.913 57.936 56.100 -0.128 0.000 0.975 167 R CB -0.014 30.237 30.300 -0.082 0.000 0.866 167 R HN 0.372 nan 8.270 nan 0.000 0.446 168 T N -1.705 112.641 114.554 -0.346 0.000 3.046 168 T HA 0.054 4.405 4.350 0.001 0.000 0.242 168 T C 0.634 174.893 174.700 -0.734 0.000 1.018 168 T CA 0.532 62.283 62.100 -0.582 0.000 1.131 168 T CB 0.051 68.428 68.868 -0.818 0.000 0.904 168 T HN 0.196 nan 8.240 nan 0.000 0.459 169 Y N 0.667 120.744 120.300 -0.371 0.000 2.445 169 Y HA 0.472 5.022 4.550 0.001 0.000 0.247 169 Y C 0.941 176.587 175.900 -0.424 0.000 1.129 169 Y CA -1.128 56.719 58.100 -0.422 0.000 1.251 169 Y CB 0.066 38.192 38.460 -0.557 0.000 1.176 169 Y HN 0.054 nan 8.280 nan 0.000 0.522 170 Q N 1.071 120.680 119.800 -0.319 0.000 2.274 170 Q HA 0.336 4.677 4.340 0.001 0.000 0.280 170 Q C 1.284 177.231 176.000 -0.088 0.000 1.047 170 Q CA 0.997 56.688 55.803 -0.186 0.000 0.907 170 Q CB 0.458 29.115 28.738 -0.136 0.000 1.171 170 Q HN 0.604 nan 8.270 nan 0.000 0.381 171 G N 3.954 112.732 108.800 -0.037 0.000 2.175 171 G HA2 -0.334 3.627 3.960 0.001 0.000 0.265 171 G HA3 -0.334 3.627 3.960 0.001 0.000 0.265 171 G C -0.108 174.784 174.900 -0.014 0.000 0.979 171 G CA 0.651 45.743 45.100 -0.014 0.000 0.663 171 G HN 0.561 nan 8.290 nan 0.000 0.533 172 K N 0.425 120.818 120.400 -0.012 0.000 2.877 172 K HA 0.293 4.614 4.320 0.001 0.000 0.176 172 K C -1.517 175.105 176.600 0.037 0.000 1.075 172 K CA -1.362 54.932 56.287 0.010 0.000 0.939 172 K CB 1.863 34.368 32.500 0.008 0.000 1.237 172 K HN 0.107 nan 8.250 nan 0.000 0.607 173 P HA -0.187 nan 4.420 nan 0.000 0.217 173 P C 0.673 177.977 177.300 0.008 0.000 1.150 173 P CA 1.250 64.355 63.100 0.009 0.000 0.832 173 P CB 0.466 32.159 31.700 -0.011 0.000 0.787 174 E N -0.270 119.936 120.200 0.010 0.000 2.106 174 E HA -0.109 4.242 4.350 0.001 0.000 0.192 174 E C 2.041 178.660 176.600 0.032 0.000 0.984 174 E CA 0.535 56.941 56.400 0.010 0.000 0.806 174 E CB -1.110 28.593 29.700 0.005 0.000 0.750 174 E HN 0.190 nan 8.360 nan 0.000 0.458 175 L N 0.643 121.904 121.223 0.063 0.000 2.083 175 L HA -0.114 4.226 4.340 0.001 0.000 0.209 175 L C 2.193 179.154 176.870 0.153 0.000 1.083 175 L CA 1.121 56.035 54.840 0.124 0.000 0.752 175 L CB -0.529 41.620 42.059 0.149 0.000 0.899 175 L HN 0.121 nan 8.230 nan 0.000 0.433 176 L N -0.587 120.688 121.223 0.086 0.000 2.093 176 L HA -0.182 4.159 4.340 0.001 0.000 0.208 176 L C 2.406 179.206 176.870 -0.117 0.000 1.085 176 L CA 1.732 56.470 54.840 -0.169 0.000 0.755 176 L CB -0.675 41.281 42.059 -0.172 0.000 0.904 176 L HN 0.227 nan 8.230 nan 0.000 0.435 177 K N -0.696 119.677 120.400 -0.045 0.000 2.026 177 K HA -0.230 4.091 4.320 0.001 0.000 0.208 177 K C 2.268 178.858 176.600 -0.017 0.000 1.048 177 K CA 1.782 58.050 56.287 -0.033 0.000 0.929 177 K CB -0.312 32.175 32.500 -0.022 0.000 0.713 177 K HN 0.259 nan 8.250 nan 0.000 0.439 178 R N 1.171 121.674 120.500 0.006 0.000 2.091 178 R HA -0.113 4.227 4.340 0.001 0.000 0.238 178 R C 0.247 176.563 176.300 0.026 0.000 1.136 178 R CA 1.668 57.781 56.100 0.021 0.000 0.959 178 R CB 0.015 30.338 30.300 0.039 0.000 0.856 178 R HN 0.126 nan 8.270 nan 0.000 0.437 182 T N 2.112 116.686 114.554 0.034 0.000 2.746 182 T HA 0.062 4.413 4.350 0.001 0.000 0.267 182 T C 1.995 176.732 174.700 0.062 0.000 1.039 182 T CA 0.984 63.115 62.100 0.051 0.000 1.142 182 T CB -0.121 68.789 68.868 0.069 0.000 0.866 182 T HN 0.097 nan 8.240 nan 0.000 0.444 183 L N 0.558 121.819 121.223 0.064 0.000 2.027 183 L HA -0.068 4.273 4.340 0.001 0.000 0.206 183 L C 2.664 179.566 176.870 0.053 0.000 1.074 183 L CA 0.917 55.811 54.840 0.090 0.000 0.745 183 L CB -0.553 41.559 42.059 0.089 0.000 0.898 183 L HN 0.140 nan 8.230 nan 0.000 0.433 184 V N -0.133 119.800 119.914 0.031 0.000 2.427 184 V HA -0.254 3.866 4.120 0.001 0.000 0.248 184 V C 2.474 178.583 176.094 0.024 0.000 1.051 184 V CA 1.896 64.208 62.300 0.020 0.000 1.048 184 V CB -0.370 31.459 31.823 0.011 0.000 0.666 184 V HN 0.469 nan 8.190 nan 0.000 0.456 185 E N 0.834 121.051 120.200 0.027 0.000 2.047 185 E HA -0.227 4.124 4.350 0.001 0.000 0.191 185 E C 2.063 178.679 176.600 0.027 0.000 0.987 185 E CA 1.772 58.188 56.400 0.027 0.000 0.799 185 E CB -0.312 29.404 29.700 0.027 0.000 0.752 185 E HN 0.639 nan 8.360 nan 0.000 0.449 186 E N -0.395 119.824 120.200 0.032 0.000 2.070 186 E HA -0.193 4.157 4.350 0.001 0.000 0.197 186 E C 2.119 178.728 176.600 0.015 0.000 1.004 186 E CA 1.677 58.096 56.400 0.031 0.000 0.805 186 E CB -0.059 29.671 29.700 0.050 0.000 0.744 186 E HN 0.168 nan 8.360 nan 0.000 0.451 187 V N 1.089 121.000 119.914 -0.006 0.000 2.307 187 V HA -0.252 3.869 4.120 0.001 0.000 0.245 187 V C 2.094 178.217 176.094 0.050 0.000 1.045 187 V CA 1.698 63.996 62.300 -0.004 0.000 1.024 187 V CB -0.383 31.396 31.823 -0.073 0.000 0.651 187 V HN 0.191 nan 8.190 nan 0.000 0.449 188 K N -0.205 120.223 120.400 0.046 0.000 2.034 188 K HA -0.165 4.156 4.320 0.001 0.000 0.214 188 K C 1.073 177.691 176.600 0.030 0.000 1.051 188 K CA 1.260 57.580 56.287 0.055 0.000 0.931 188 K CB -0.454 32.072 32.500 0.044 0.000 0.715 188 K HN 0.303 nan 8.250 nan 0.000 0.446 192 R N 0.920 121.357 120.500 -0.105 0.000 2.091 192 R HA -0.068 4.273 4.340 0.001 0.000 0.238 192 R C 2.035 178.197 176.300 -0.230 0.000 1.136 192 R CA 2.041 58.041 56.100 -0.167 0.000 0.959 192 R CB -0.254 29.993 30.300 -0.088 0.000 0.856 192 R HN 0.317 nan 8.270 nan 0.000 0.437 193 I N 0.847 121.300 120.570 -0.195 0.000 2.208 193 I HA -0.332 3.838 4.170 0.001 0.000 0.245 193 I C 2.251 178.196 176.117 -0.286 0.000 1.097 193 I CA 1.393 62.572 61.300 -0.202 0.000 1.363 193 I CB -0.206 37.693 38.000 -0.167 0.000 1.051 193 I HN 0.185 nan 8.210 nan 0.000 0.413 194 L N 0.229 121.231 121.223 -0.368 0.000 2.109 194 L HA -0.197 4.143 4.340 0.001 0.000 0.207 194 L C 2.607 179.133 176.870 -0.573 0.000 1.086 194 L CA 1.191 55.769 54.840 -0.437 0.000 0.760 194 L CB -0.512 41.333 42.059 -0.357 0.000 0.910 194 L HN 0.204 nan 8.230 nan 0.000 0.437 195 K N 0.801 120.613 120.400 -0.980 0.000 2.009 195 K HA -0.273 4.048 4.320 0.001 0.000 0.210 195 K C 2.264 178.546 176.600 -0.530 0.000 1.049 195 K CA 1.775 57.323 56.287 -1.231 0.000 0.929 195 K CB -0.037 31.804 32.500 -1.097 0.000 0.714 195 K HN 0.072 nan 8.250 nan 0.000 0.440 196 K N 0.037 120.221 120.400 -0.360 0.000 2.057 196 K HA -0.076 4.245 4.320 0.001 0.000 0.207 196 K C 0.997 177.499 176.600 -0.163 0.000 1.049 196 K CA 1.324 57.486 56.287 -0.209 0.000 0.931 196 K CB -0.368 32.040 32.500 -0.154 0.000 0.714 196 K HN 0.278 nan 8.250 nan 0.000 0.440 200 K N 0.000 120.389 120.400 -0.018 0.000 2.780 200 K HA 0.000 4.321 4.320 0.001 0.000 0.191 200 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 200 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543