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 3hyi_1_A DATA FIRST_RESID 7 DATA SEQUENCE RTFSEEIKEE LVNVPFGSRE EVISELLGFI KARGDLDVKS RHIVFSLHSF DATA SEQUENCE AASRRLLNLM KYLSKPVSEI IVEKXXXXKK RYIKITAEYS ESFMVIEPFF DATA SEQUENCE DVALFVSFLR GLFLSGGSMT NPRYHYHLEI NLFEEETLAL TRKSLKDFFN DATA SEQUENCE INAGIIELRN TRKLYIKSIK DILVFLEAIG VQRKLEEIDR IVTERKVIGD DATA SEQUENCE VNRTVNFIEA NAIRTANSTA RQIRAIELIK ENMGLENLPE DLRRVALVRL DATA SEQUENCE RNKELSLREL GKKLNLTKSQ IYSKLKRIIK IAERFGDV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.358 176.300 0.096 0.000 0.893 7 R CA 0.000 56.143 56.100 0.072 0.000 0.921 7 R CB 0.000 30.331 30.300 0.052 0.000 0.687 8 T N 0.842 115.460 114.554 0.107 0.000 2.900 8 T HA 0.092 4.492 4.350 0.083 0.000 0.307 8 T C 1.039 175.840 174.700 0.170 0.000 1.065 8 T CA -0.349 61.840 62.100 0.148 0.000 1.105 8 T CB 0.501 69.449 68.868 0.133 0.000 0.979 8 T HN 0.466 nan 8.240 nan 0.000 0.544 9 F N 1.988 121.985 119.950 0.078 0.000 2.161 9 F HA -0.070 4.506 4.527 0.082 0.000 0.300 9 F C 2.757 178.611 175.800 0.090 0.000 1.089 9 F CA 2.010 60.057 58.000 0.078 0.000 1.282 9 F CB -0.632 38.418 39.000 0.084 0.000 1.010 9 F HN 0.705 nan 8.300 nan 0.000 0.485 10 S N -0.259 115.594 115.700 0.255 0.000 2.356 10 S HA -0.257 4.262 4.470 0.083 0.000 0.223 10 S C 2.034 176.666 174.600 0.053 0.000 1.032 10 S CA 1.606 59.907 58.200 0.168 0.000 1.005 10 S CB -0.473 62.808 63.200 0.135 0.000 0.867 10 S HN 0.536 nan 8.310 nan 0.000 0.449 11 E N 1.114 121.340 120.200 0.043 0.000 2.150 11 E HA -0.102 4.298 4.350 0.083 0.000 0.193 11 E C 1.904 178.506 176.600 0.003 0.000 0.985 11 E CA 1.430 57.850 56.400 0.033 0.000 0.814 11 E CB -0.261 29.479 29.700 0.066 0.000 0.752 11 E HN 0.632 nan 8.360 nan 0.000 0.466 12 E N -0.242 119.926 120.200 -0.053 0.000 2.110 12 E HA -0.171 4.229 4.350 0.083 0.000 0.193 12 E C 2.121 178.639 176.600 -0.136 0.000 0.988 12 E CA 1.246 57.578 56.400 -0.113 0.000 0.804 12 E CB -0.157 29.424 29.700 -0.198 0.000 0.745 12 E HN 0.368 nan 8.360 nan 0.000 0.458 13 I N 1.203 121.673 120.570 -0.166 0.000 2.179 13 I HA -0.291 3.929 4.170 0.083 0.000 0.242 13 I C 2.252 178.396 176.117 0.045 0.000 1.088 13 I CA 1.294 62.552 61.300 -0.070 0.000 1.357 13 I CB -0.131 37.886 38.000 0.028 0.000 1.051 13 I HN -0.018 nan 8.210 nan 0.000 0.409 14 K N 0.467 120.920 120.400 0.088 0.000 2.148 14 K HA -0.174 4.195 4.320 0.083 0.000 0.204 14 K C 1.944 178.578 176.600 0.057 0.000 1.050 14 K CA 1.198 57.546 56.287 0.102 0.000 0.942 14 K CB -0.127 32.406 32.500 0.055 0.000 0.724 14 K HN 0.381 nan 8.250 nan 0.000 0.446 15 E N 0.955 121.173 120.200 0.030 0.000 2.153 15 E HA -0.181 4.218 4.350 0.083 0.000 0.194 15 E C 1.681 178.281 176.600 0.001 0.000 0.988 15 E CA 0.904 57.316 56.400 0.019 0.000 0.811 15 E CB 0.081 29.785 29.700 0.006 0.000 0.746 15 E HN 0.323 nan 8.360 nan 0.000 0.466 16 E N 0.277 120.468 120.200 -0.015 0.000 2.265 16 E HA -0.140 4.260 4.350 0.083 0.000 0.196 16 E C 1.776 178.355 176.600 -0.035 0.000 0.996 16 E CA 0.606 56.987 56.400 -0.032 0.000 0.832 16 E CB 0.079 29.750 29.700 -0.048 0.000 0.756 16 E HN 0.316 nan 8.360 nan 0.000 0.491 17 L N 0.090 121.306 121.223 -0.013 0.000 2.567 17 L HA -0.003 4.386 4.340 0.083 0.000 0.225 17 L C 2.079 178.936 176.870 -0.021 0.000 1.119 17 L CA -0.103 54.722 54.840 -0.023 0.000 0.871 17 L CB 0.186 42.255 42.059 0.017 0.000 1.036 17 L HN -0.024 nan 8.230 nan 0.000 0.459 18 V N 0.242 120.156 119.914 0.002 0.000 2.490 18 V HA -0.212 3.957 4.120 0.083 0.000 0.250 18 V C 1.402 177.487 176.094 -0.015 0.000 1.061 18 V CA 1.535 63.847 62.300 0.020 0.000 1.064 18 V CB -0.392 31.453 31.823 0.037 0.000 0.670 18 V HN 0.568 nan 8.190 nan 0.000 0.461 19 N N -0.664 117.999 118.700 -0.061 0.000 2.235 19 N HA 0.175 4.965 4.740 0.083 0.000 0.231 19 N C -0.007 175.372 175.510 -0.218 0.000 1.177 19 N CA 0.011 52.996 53.050 -0.107 0.000 0.874 19 N CB 1.239 39.700 38.487 -0.044 0.000 1.097 19 N HN 0.232 nan 8.380 nan 0.000 0.518 20 V N 3.010 122.778 119.914 -0.244 0.000 2.788 20 V HA 0.017 4.187 4.120 0.083 0.000 0.307 20 V C -1.692 174.101 176.094 -0.502 0.000 1.069 20 V CA -0.613 61.517 62.300 -0.283 0.000 1.173 20 V CB 0.121 31.810 31.823 -0.223 0.000 0.925 20 V HN 0.086 nan 8.190 nan 0.000 0.492 21 P HA 0.025 nan 4.420 nan 0.000 0.267 21 P C -0.826 176.149 177.300 -0.543 0.000 1.201 21 P CA 0.225 63.084 63.100 -0.402 0.000 0.775 21 P CB 0.163 31.763 31.700 -0.167 0.000 0.854 22 F N 0.528 120.440 119.950 -0.062 0.000 2.303 22 F HA 0.326 4.895 4.527 0.069 0.000 0.368 22 F C 1.747 177.471 175.800 -0.126 0.000 1.105 22 F CA -0.249 57.639 58.000 -0.188 0.000 1.153 22 F CB -0.086 38.695 39.000 -0.365 0.000 1.362 22 F HN 0.337 nan 8.300 nan 0.000 0.511 23 G N 1.825 110.623 108.800 -0.003 0.000 2.446 23 G HA2 0.038 4.048 3.960 0.083 0.000 0.217 23 G HA3 0.038 4.048 3.960 0.083 0.000 0.217 23 G C 0.353 175.283 174.900 0.050 0.000 1.168 23 G CA 1.081 46.189 45.100 0.012 0.000 0.771 23 G HN 0.655 nan 8.290 nan 0.000 0.551 24 S N -3.192 112.522 115.700 0.023 0.000 2.636 24 S HA 0.406 4.926 4.470 0.083 0.000 0.266 24 S C 0.459 175.070 174.600 0.019 0.000 1.147 24 S CA -0.045 58.201 58.200 0.076 0.000 0.815 24 S CB 1.586 64.824 63.200 0.063 0.000 1.119 24 S HN 0.184 nan 8.310 nan 0.000 0.470 25 R N 0.445 121.030 120.500 0.142 0.000 2.105 25 R HA -0.109 4.281 4.340 0.083 0.000 0.239 25 R C 1.369 177.701 176.300 0.054 0.000 1.135 25 R CA 2.168 58.363 56.100 0.157 0.000 0.967 25 R CB -0.439 29.982 30.300 0.201 0.000 0.861 25 R HN 0.749 nan 8.270 nan 0.000 0.442 26 E N 0.387 120.614 120.200 0.045 0.000 2.072 26 E HA -0.156 4.244 4.350 0.083 0.000 0.191 26 E C 1.785 178.395 176.600 0.016 0.000 0.985 26 E CA 1.539 57.959 56.400 0.033 0.000 0.801 26 E CB 0.013 29.732 29.700 0.032 0.000 0.750 26 E HN 0.455 nan 8.360 nan 0.000 0.452 27 E N -0.128 120.070 120.200 -0.002 0.000 2.150 27 E HA -0.108 4.292 4.350 0.083 0.000 0.193 27 E C 1.995 178.577 176.600 -0.030 0.000 0.985 27 E CA 0.835 57.228 56.400 -0.012 0.000 0.814 27 E CB 0.096 29.783 29.700 -0.023 0.000 0.752 27 E HN 0.043 nan 8.360 nan 0.000 0.466 28 V N 1.219 121.076 119.914 -0.095 0.000 2.307 28 V HA -0.245 3.924 4.120 0.083 0.000 0.245 28 V C 2.167 178.224 176.094 -0.062 0.000 1.045 28 V CA 1.508 63.724 62.300 -0.140 0.000 1.024 28 V CB -0.300 31.276 31.823 -0.413 0.000 0.651 28 V HN 0.272 nan 8.190 nan 0.000 0.449 29 I N -0.285 120.274 120.570 -0.018 0.000 2.315 29 I HA -0.197 4.023 4.170 0.083 0.000 0.248 29 I C 2.678 178.826 176.117 0.052 0.000 1.117 29 I CA 1.526 62.837 61.300 0.018 0.000 1.404 29 I CB -0.340 37.711 38.000 0.085 0.000 1.071 29 I HN 0.295 nan 8.210 nan 0.000 0.419 30 S N 0.427 116.163 115.700 0.060 0.000 2.368 30 S HA -0.268 4.251 4.470 0.083 0.000 0.225 30 S C 2.050 176.764 174.600 0.190 0.000 1.030 30 S CA 1.858 60.122 58.200 0.106 0.000 0.999 30 S CB -0.205 63.035 63.200 0.067 0.000 0.844 30 S HN 0.488 nan 8.310 nan 0.000 0.459 31 E N -0.138 120.132 120.200 0.117 0.000 2.106 31 E HA -0.147 4.253 4.350 0.083 0.000 0.192 31 E C 2.097 178.830 176.600 0.223 0.000 0.984 31 E CA 1.132 57.614 56.400 0.136 0.000 0.806 31 E CB -0.248 29.514 29.700 0.102 0.000 0.750 31 E HN 0.463 nan 8.360 nan 0.000 0.458 32 L N 0.836 122.128 121.223 0.114 0.000 2.046 32 L HA -0.144 4.246 4.340 0.083 0.000 0.208 32 L C 2.282 179.268 176.870 0.193 0.000 1.077 32 L CA 1.324 56.194 54.840 0.050 0.000 0.747 32 L CB -0.584 41.341 42.059 -0.224 0.000 0.896 32 L HN 0.274 nan 8.230 nan 0.000 0.432 33 L N -0.252 121.094 121.223 0.205 0.000 2.079 33 L HA -0.070 4.320 4.340 0.083 0.000 0.210 33 L C 2.320 179.416 176.870 0.377 0.000 1.081 33 L CA 2.018 57.040 54.840 0.304 0.000 0.752 33 L CB -1.311 40.926 42.059 0.295 0.000 0.896 33 L HN 0.332 nan 8.230 nan 0.000 0.433 34 G N -1.184 107.772 108.800 0.261 0.000 2.446 34 G HA2 -0.317 3.692 3.960 0.083 0.000 0.217 34 G HA3 -0.317 3.692 3.960 0.083 0.000 0.217 34 G C 1.487 176.340 174.900 -0.079 0.000 1.168 34 G CA 1.024 45.983 45.100 -0.234 0.000 0.771 34 G HN 0.413 nan 8.290 nan 0.000 0.551 35 F N 0.749 120.704 119.950 0.007 0.000 2.095 35 F HA -0.000 4.526 4.527 -0.001 0.000 0.298 35 F C 2.680 178.669 175.800 0.315 0.000 1.104 35 F CA 1.065 59.132 58.000 0.112 0.000 1.232 35 F CB -0.192 38.812 39.000 0.006 0.000 0.987 35 F HN 0.057 nan 8.300 nan 0.000 0.475 36 I N -0.335 120.562 120.570 0.545 0.000 2.179 36 I HA -0.297 3.923 4.170 0.083 0.000 0.242 36 I C 2.364 178.601 176.117 0.199 0.000 1.088 36 I CA 1.154 62.663 61.300 0.348 0.000 1.357 36 I CB -0.408 37.766 38.000 0.291 0.000 1.051 36 I HN 0.010 nan 8.210 nan 0.000 0.409 37 K N 0.923 121.452 120.400 0.215 0.000 2.057 37 K HA -0.092 4.278 4.320 0.083 0.000 0.207 37 K C 2.136 178.801 176.600 0.108 0.000 1.049 37 K CA 1.637 58.034 56.287 0.184 0.000 0.931 37 K CB -0.521 32.153 32.500 0.291 0.000 0.714 37 K HN 0.344 nan 8.250 nan 0.000 0.440 38 A N 0.825 123.681 122.820 0.060 0.000 1.874 38 A HA -0.027 4.343 4.320 0.083 0.000 0.214 38 A C 1.703 179.308 177.584 0.034 0.000 1.189 38 A CA 1.042 53.084 52.037 0.009 0.000 0.615 38 A CB 0.124 19.073 19.000 -0.086 0.000 0.830 38 A HN 0.075 nan 8.150 nan 0.000 0.443 39 R N -0.886 119.671 120.500 0.094 0.000 2.566 39 R HA 0.179 4.568 4.340 0.083 0.000 0.388 39 R C 0.271 176.622 176.300 0.085 0.000 0.989 39 R CA 0.416 56.579 56.100 0.105 0.000 1.164 39 R CB 0.243 30.637 30.300 0.156 0.000 1.459 39 R HN 0.351 nan 8.270 nan 0.000 0.553 40 G N 0.743 109.545 108.800 0.004 0.000 2.319 40 G HA2 0.175 4.185 3.960 0.083 0.000 0.308 40 G HA3 0.175 4.185 3.960 0.083 0.000 0.308 40 G C -0.955 173.843 174.900 -0.170 0.000 1.117 40 G CA -0.136 44.788 45.100 -0.294 0.000 0.903 40 G HN -0.131 nan 8.290 nan 0.000 0.436 41 D N 2.174 122.468 120.400 -0.177 0.000 2.411 41 D HA 0.245 4.934 4.640 0.083 0.000 0.225 41 D C -0.031 176.211 176.300 -0.097 0.000 1.156 41 D CA -0.241 53.706 54.000 -0.088 0.000 0.874 41 D CB 1.065 41.844 40.800 -0.035 0.000 1.034 41 D HN 0.150 nan 8.370 nan 0.000 0.502 42 L N 3.672 124.835 121.223 -0.099 0.000 2.326 42 L HA 0.508 4.898 4.340 0.083 0.000 0.278 42 L C -0.312 176.444 176.870 -0.190 0.000 1.092 42 L CA -0.375 54.386 54.840 -0.133 0.000 0.810 42 L CB 1.404 43.400 42.059 -0.105 0.000 1.153 42 L HN 0.514 nan 8.230 nan 0.000 0.439 43 D N 2.567 122.777 120.400 -0.315 0.000 2.364 43 D HA 0.262 4.952 4.640 0.083 0.000 0.251 43 D C 0.697 176.704 176.300 -0.489 0.000 1.282 43 D CA -0.323 53.444 54.000 -0.388 0.000 0.927 43 D CB 1.450 41.962 40.800 -0.480 0.000 1.267 43 D HN 0.262 nan 8.370 nan 0.000 0.531 44 V N 3.069 122.684 119.914 -0.498 0.000 2.490 44 V HA -0.188 3.981 4.120 0.083 0.000 0.250 44 V C 2.848 178.775 176.094 -0.278 0.000 1.061 44 V CA 2.551 64.502 62.300 -0.581 0.000 1.064 44 V CB -0.868 30.656 31.823 -0.497 0.000 0.670 44 V HN 0.613 nan 8.190 nan 0.000 0.461 45 K N -0.514 119.759 120.400 -0.211 0.000 2.057 45 K HA -0.140 4.230 4.320 0.083 0.000 0.206 45 K C 2.078 178.616 176.600 -0.103 0.000 1.050 45 K CA 1.949 58.163 56.287 -0.121 0.000 0.935 45 K CB -0.902 31.541 32.500 -0.095 0.000 0.715 45 K HN 0.513 nan 8.250 nan 0.000 0.439 46 S N -0.554 115.044 115.700 -0.169 0.000 2.575 46 S HA 0.111 4.630 4.470 0.083 0.000 0.215 46 S C 0.177 174.728 174.600 -0.081 0.000 0.966 46 S CA 0.318 58.455 58.200 -0.106 0.000 0.911 46 S CB 0.286 63.436 63.200 -0.083 0.000 0.780 46 S HN 0.494 nan 8.310 nan 0.000 0.514 47 R N 0.772 121.194 120.500 -0.129 0.000 3.532 47 R HA -0.153 4.236 4.340 0.083 0.000 0.284 47 R C -0.465 175.919 176.300 0.139 0.000 1.140 47 R CA 1.285 57.410 56.100 0.042 0.000 0.768 47 R CB -3.334 27.022 30.300 0.093 0.000 1.252 47 R HN 0.961 nan 8.270 nan 0.000 0.454 48 H N -2.995 116.132 119.070 0.094 0.000 2.985 48 H HA 0.853 5.456 4.556 0.078 0.000 0.360 48 H C -0.281 175.098 175.328 0.085 0.000 1.221 48 H CA -1.401 54.719 56.048 0.119 0.000 1.121 48 H CB 1.325 31.133 29.762 0.076 0.000 1.854 48 H HN 0.149 nan 8.280 nan 0.000 0.551 49 I N 2.004 122.767 120.570 0.322 0.000 2.466 49 I HA 0.332 4.551 4.170 0.083 0.000 0.289 49 I C -0.813 175.314 176.117 0.016 0.000 1.026 49 I CA -1.284 60.066 61.300 0.084 0.000 1.078 49 I CB 2.213 40.200 38.000 -0.021 0.000 1.249 49 I HN 0.354 nan 8.210 nan 0.000 0.429 50 V N 6.776 126.657 119.914 -0.055 0.000 2.350 50 V HA 0.338 4.508 4.120 0.083 0.000 0.276 50 V C -0.408 175.582 176.094 -0.172 0.000 1.028 50 V CA -0.295 61.986 62.300 -0.032 0.000 0.860 50 V CB 0.807 32.648 31.823 0.030 0.000 0.990 50 V HN 0.360 nan 8.190 nan 0.000 0.453 51 F N 2.444 122.451 119.950 0.095 0.000 2.408 51 F HA 0.476 4.992 4.527 -0.018 0.000 0.344 51 F C 0.838 176.683 175.800 0.076 0.000 1.112 51 F CA -0.173 57.880 58.000 0.088 0.000 1.096 51 F CB 1.691 40.745 39.000 0.091 0.000 1.129 51 F HN 0.340 nan 8.300 nan 0.000 0.486 52 S N 5.093 120.905 115.700 0.187 0.000 2.498 52 S HA 0.683 5.202 4.470 0.083 0.000 0.324 52 S C -0.627 173.983 174.600 0.015 0.000 1.071 52 S CA -0.627 57.604 58.200 0.052 0.000 1.113 52 S CB 0.466 63.488 63.200 -0.296 0.000 0.976 52 S HN 0.405 nan 8.310 nan 0.000 0.462 53 L N 3.054 124.284 121.223 0.013 0.000 2.385 53 L HA 0.475 4.864 4.340 0.083 0.000 0.273 53 L C -0.056 176.708 176.870 -0.177 0.000 0.990 53 L CA -0.724 54.106 54.840 -0.016 0.000 0.821 53 L CB 1.652 43.740 42.059 0.049 0.000 1.279 53 L HN 0.692 nan 8.230 nan 0.000 0.412 54 H N -0.343 118.694 119.070 -0.055 0.000 2.539 54 H HA 0.149 4.750 4.556 0.075 0.000 0.269 54 H C 0.528 175.753 175.328 -0.172 0.000 0.980 54 H CA 0.112 56.106 56.048 -0.090 0.000 1.152 54 H CB 0.732 30.462 29.762 -0.053 0.000 1.407 54 H HN 0.398 nan 8.280 nan 0.000 0.564 55 S N -0.443 115.212 115.700 -0.075 0.000 2.454 55 S HA 0.204 4.723 4.470 0.083 0.000 0.306 55 S C 0.527 175.049 174.600 -0.130 0.000 1.100 55 S CA -0.711 57.443 58.200 -0.076 0.000 1.087 55 S CB 0.321 63.510 63.200 -0.018 0.000 1.019 55 S HN 0.196 nan 8.310 nan 0.000 0.480 56 F N 3.046 123.024 119.950 0.047 0.000 2.259 56 F HA 0.095 4.675 4.527 0.088 0.000 0.298 56 F C 2.580 178.402 175.800 0.037 0.000 1.088 56 F CA 1.031 59.053 58.000 0.037 0.000 1.358 56 F CB -0.339 38.678 39.000 0.027 0.000 1.040 56 F HN 0.754 nan 8.300 nan 0.000 0.505 57 A N 0.327 123.270 122.820 0.206 0.000 1.883 57 A HA -0.152 4.217 4.320 0.083 0.000 0.217 57 A C 2.406 180.068 177.584 0.130 0.000 1.186 57 A CA 1.859 53.976 52.037 0.135 0.000 0.624 57 A CB -1.294 17.765 19.000 0.097 0.000 0.822 57 A HN 0.309 nan 8.150 nan 0.000 0.444 58 A N -0.471 122.425 122.820 0.125 0.000 1.902 58 A HA -0.081 4.288 4.320 0.083 0.000 0.217 58 A C 2.441 180.150 177.584 0.209 0.000 1.181 58 A CA 2.146 54.313 52.037 0.217 0.000 0.623 58 A CB -0.884 18.203 19.000 0.144 0.000 0.818 58 A HN 0.483 nan 8.150 nan 0.000 0.443 59 S N -0.370 115.391 115.700 0.102 0.000 2.368 59 S HA -0.151 4.369 4.470 0.083 0.000 0.225 59 S C 2.052 176.653 174.600 0.001 0.000 1.030 59 S CA 1.333 59.551 58.200 0.030 0.000 0.999 59 S CB -0.317 62.909 63.200 0.043 0.000 0.844 59 S HN 0.601 nan 8.310 nan 0.000 0.459 60 R N 0.673 121.209 120.500 0.060 0.000 2.092 60 R HA 0.041 4.431 4.340 0.083 0.000 0.231 60 R C 2.555 178.863 176.300 0.013 0.000 1.119 60 R CA 1.066 57.192 56.100 0.043 0.000 0.970 60 R CB -0.215 30.130 30.300 0.074 0.000 0.864 60 R HN 0.143 nan 8.270 nan 0.000 0.440 61 R N 1.288 121.807 120.500 0.032 0.000 2.081 61 R HA -0.114 4.275 4.340 0.083 0.000 0.235 61 R C 2.061 178.252 176.300 -0.182 0.000 1.131 61 R CA 1.153 57.269 56.100 0.026 0.000 0.960 61 R CB -0.762 29.636 30.300 0.164 0.000 0.856 61 R HN 0.135 nan 8.270 nan 0.000 0.436 62 L N 0.222 121.178 121.223 -0.445 0.000 2.042 62 L HA -0.084 4.306 4.340 0.083 0.000 0.210 62 L C 1.911 178.523 176.870 -0.430 0.000 1.076 62 L CA 1.731 56.095 54.840 -0.793 0.000 0.749 62 L CB -0.433 41.050 42.059 -0.961 0.000 0.893 62 L HN 0.291 nan 8.230 nan 0.000 0.432 63 L N -0.637 120.441 121.223 -0.241 0.000 2.093 63 L HA -0.194 4.196 4.340 0.083 0.000 0.208 63 L C 2.229 179.036 176.870 -0.105 0.000 1.085 63 L CA 1.078 55.834 54.840 -0.140 0.000 0.755 63 L CB -0.782 41.236 42.059 -0.068 0.000 0.904 63 L HN 0.365 nan 8.230 nan 0.000 0.435 64 N N -0.096 118.569 118.700 -0.059 0.000 2.188 64 N HA -0.131 4.658 4.740 0.083 0.000 0.184 64 N C 1.737 177.163 175.510 -0.139 0.000 1.018 64 N CA 0.982 54.029 53.050 -0.005 0.000 0.858 64 N CB -0.233 38.382 38.487 0.212 0.000 0.989 64 N HN 0.110 nan 8.380 nan 0.000 0.426 65 L N 0.753 121.893 121.223 -0.138 0.000 2.027 65 L HA 0.022 4.412 4.340 0.083 0.000 0.206 65 L C 2.135 178.899 176.870 -0.177 0.000 1.074 65 L CA 1.281 55.998 54.840 -0.204 0.000 0.745 65 L CB -0.835 41.082 42.059 -0.236 0.000 0.898 65 L HN 0.148 nan 8.230 nan 0.000 0.433 66 M N -0.751 118.743 119.600 -0.177 0.000 2.213 66 M HA -0.206 4.324 4.480 0.083 0.000 0.263 66 M C 2.185 178.451 176.300 -0.057 0.000 1.062 66 M CA 1.315 56.556 55.300 -0.097 0.000 1.105 66 M CB -0.995 31.548 32.600 -0.095 0.000 1.385 66 M HN 0.282 nan 8.290 nan 0.000 0.417 67 K N -0.492 119.855 120.400 -0.088 0.000 2.057 67 K HA -0.210 4.160 4.320 0.083 0.000 0.206 67 K C 2.133 178.662 176.600 -0.117 0.000 1.050 67 K CA 1.168 57.402 56.287 -0.088 0.000 0.935 67 K CB -0.320 32.129 32.500 -0.085 0.000 0.715 67 K HN 0.203 nan 8.250 nan 0.000 0.439 68 Y N 1.489 121.593 120.300 -0.328 0.000 2.165 68 Y HA -0.178 4.427 4.550 0.091 0.000 0.286 68 Y C 1.545 177.325 175.900 -0.201 0.000 1.155 68 Y CA 1.669 59.543 58.100 -0.377 0.000 1.164 68 Y CB -0.038 38.016 38.460 -0.676 0.000 0.978 68 Y HN 0.030 nan 8.280 nan 0.000 0.513 69 L N -0.493 120.777 121.223 0.078 0.000 2.554 69 L HA 0.026 4.416 4.340 0.083 0.000 0.226 69 L C 0.880 177.755 176.870 0.009 0.000 1.137 69 L CA 0.745 55.636 54.840 0.086 0.000 0.863 69 L CB -0.354 41.801 42.059 0.161 0.000 0.985 69 L HN 0.050 nan 8.230 nan 0.000 0.451 70 S N 0.381 116.060 115.700 -0.036 0.000 3.706 70 S HA -0.129 4.391 4.470 0.083 0.000 0.363 70 S C -0.015 174.588 174.600 0.005 0.000 0.999 70 S CA 0.739 58.918 58.200 -0.034 0.000 1.143 70 S CB -1.226 61.941 63.200 -0.055 0.000 0.902 70 S HN 0.327 nan 8.310 nan 0.000 0.476 71 K N 1.440 121.861 120.400 0.035 0.000 2.292 71 K HA 0.467 4.837 4.320 0.083 0.000 0.257 71 K C -2.505 174.130 176.600 0.058 0.000 0.940 71 K CA -2.035 54.296 56.287 0.073 0.000 0.811 71 K CB 1.460 34.068 32.500 0.180 0.000 1.120 71 K HN 0.096 nan 8.250 nan 0.000 0.428 72 P HA 0.097 nan 4.420 nan 0.000 0.280 72 P C -0.207 177.134 177.300 0.068 0.000 1.244 72 P CA -0.530 62.597 63.100 0.046 0.000 0.784 72 P CB 0.861 32.584 31.700 0.039 0.000 0.913 73 V N 0.723 120.666 119.914 0.049 0.000 2.407 73 V HA 0.361 4.531 4.120 0.083 0.000 0.278 73 V C 1.167 177.291 176.094 0.051 0.000 1.037 73 V CA 0.047 62.383 62.300 0.060 0.000 0.900 73 V CB 0.824 32.668 31.823 0.034 0.000 0.983 73 V HN 0.624 nan 8.190 nan 0.000 0.459 74 S N 2.481 118.218 115.700 0.061 0.000 2.439 74 S HA 0.193 4.713 4.470 0.083 0.000 0.224 74 S C 0.513 175.130 174.600 0.029 0.000 1.029 74 S CA 0.607 58.833 58.200 0.042 0.000 0.946 74 S CB -0.112 63.115 63.200 0.044 0.000 0.797 74 S HN 1.005 nan 8.310 nan 0.000 0.504 75 E N -0.230 119.990 120.200 0.033 0.000 2.352 75 E HA 0.588 4.987 4.350 0.083 0.000 0.280 75 E C -1.991 174.628 176.600 0.032 0.000 0.930 75 E CA -0.775 55.638 56.400 0.022 0.000 0.765 75 E CB 1.658 31.362 29.700 0.007 0.000 1.219 75 E HN 0.317 nan 8.360 nan 0.000 0.434 76 I N 6.295 126.879 120.570 0.024 0.000 2.497 76 I HA 0.422 4.642 4.170 0.083 0.000 0.284 76 I C -0.442 175.685 176.117 0.015 0.000 1.060 76 I CA -0.725 60.591 61.300 0.028 0.000 1.071 76 I CB 1.171 39.191 38.000 0.033 0.000 1.216 76 I HN 0.475 nan 8.210 nan 0.000 0.442 77 I N 3.200 123.771 120.570 0.001 0.000 2.865 77 I HA 0.629 4.849 4.170 0.083 0.000 0.302 77 I C -1.019 175.061 176.117 -0.061 0.000 1.140 77 I CA -1.128 60.158 61.300 -0.024 0.000 1.021 77 I CB 2.409 40.386 38.000 -0.037 0.000 1.233 77 I HN 0.052 nan 8.210 nan 0.000 0.427 78 V N 3.528 123.398 119.914 -0.073 0.000 2.385 78 V HA 0.236 4.405 4.120 0.083 0.000 0.269 78 V C 0.231 176.198 176.094 -0.211 0.000 1.043 78 V CA -0.367 61.852 62.300 -0.135 0.000 0.906 78 V CB 0.869 32.652 31.823 -0.066 0.000 0.995 78 V HN 0.636 nan 8.190 nan 0.000 0.467 79 E N 4.629 124.583 120.200 -0.412 0.000 2.217 79 E HA 0.311 4.711 4.350 0.083 0.000 0.279 79 E C 0.526 176.920 176.600 -0.343 0.000 1.068 79 E CA -0.023 56.099 56.400 -0.463 0.000 0.882 79 E CB 1.041 30.211 29.700 -0.884 0.000 1.039 79 E HN 0.758 nan 8.360 nan 0.000 0.418 86 K N 1.189 121.667 120.400 0.130 0.000 2.211 86 K HA 0.334 4.704 4.320 0.083 0.000 0.203 86 K C 1.790 178.550 176.600 0.266 0.000 1.050 86 K CA 1.587 57.989 56.287 0.192 0.000 0.945 86 K CB -1.294 31.285 32.500 0.132 0.000 0.732 86 K HN 1.273 nan 8.250 nan 0.000 0.451 87 R N 0.578 121.160 120.500 0.136 0.000 2.585 87 R HA 0.439 4.829 4.340 0.083 0.000 0.275 87 R C 0.229 176.541 176.300 0.020 0.000 1.018 87 R CA 0.667 56.778 56.100 0.018 0.000 1.072 87 R CB -1.236 29.046 30.300 -0.031 0.000 0.953 87 R HN 1.005 nan 8.270 nan 0.000 0.419 88 Y N -1.636 118.560 120.300 -0.172 0.000 2.638 88 Y HA 0.762 5.364 4.550 0.088 0.000 0.339 88 Y C -0.163 175.586 175.900 -0.252 0.000 1.084 88 Y CA -1.707 56.163 58.100 -0.383 0.000 1.068 88 Y CB 0.718 38.739 38.460 -0.731 0.000 1.294 88 Y HN 0.414 nan 8.280 nan 0.000 0.480 89 I N 1.793 122.300 120.570 -0.105 0.000 2.371 89 I HA 0.292 4.511 4.170 0.083 0.000 0.290 89 I C -0.003 176.163 176.117 0.081 0.000 1.028 89 I CA -1.119 60.134 61.300 -0.078 0.000 1.345 89 I CB 0.347 38.267 38.000 -0.132 0.000 1.407 89 I HN 0.548 nan 8.210 nan 0.000 0.501 90 K N 5.937 126.363 120.400 0.043 0.000 2.281 90 K HA 0.575 4.945 4.320 0.083 0.000 0.272 90 K C -0.800 175.860 176.600 0.100 0.000 1.048 90 K CA -0.289 56.070 56.287 0.119 0.000 0.898 90 K CB 1.303 33.846 32.500 0.072 0.000 1.128 90 K HN 0.594 nan 8.250 nan 0.000 0.460 91 I N 2.794 123.462 120.570 0.164 0.000 2.355 91 I HA 0.158 4.377 4.170 0.083 0.000 0.288 91 I C -0.027 176.235 176.117 0.241 0.000 0.999 91 I CA -0.537 60.861 61.300 0.163 0.000 1.163 91 I CB 1.856 39.928 38.000 0.121 0.000 1.316 91 I HN 0.338 nan 8.210 nan 0.000 0.454 92 T N 5.786 120.432 114.554 0.154 0.000 2.749 92 T HA 0.701 5.101 4.350 0.083 0.000 0.287 92 T C -0.052 174.755 174.700 0.177 0.000 0.970 92 T CA -0.463 61.723 62.100 0.143 0.000 0.980 92 T CB 1.461 70.345 68.868 0.026 0.000 0.924 92 T HN 0.700 nan 8.240 nan 0.000 0.456 93 A N 2.748 125.727 122.820 0.265 0.000 2.430 93 A HA 0.739 5.109 4.320 0.083 0.000 0.300 93 A C -0.452 177.312 177.584 0.301 0.000 1.124 93 A CA -0.903 51.298 52.037 0.274 0.000 0.766 93 A CB 1.181 20.389 19.000 0.345 0.000 1.328 93 A HN 0.768 nan 8.150 nan 0.000 0.424 94 E N 0.077 120.434 120.200 0.261 0.000 2.338 94 E HA 0.293 4.693 4.350 0.083 0.000 0.272 94 E C -1.240 175.524 176.600 0.273 0.000 1.029 94 E CA -0.164 56.372 56.400 0.227 0.000 0.872 94 E CB 0.433 30.209 29.700 0.127 0.000 1.015 94 E HN 0.535 nan 8.360 nan 0.000 0.417 95 Y N 3.346 123.704 120.300 0.097 0.000 2.359 95 Y HA 0.246 4.838 4.550 0.069 0.000 0.330 95 Y C -0.505 175.230 175.900 -0.276 0.000 1.143 95 Y CA -0.003 58.095 58.100 -0.004 0.000 1.318 95 Y CB 1.145 39.601 38.460 -0.006 0.000 1.234 95 Y HN 0.350 nan 8.280 nan 0.000 0.522 96 S N 4.321 119.051 115.700 -1.617 0.000 2.538 96 S HA 0.294 4.814 4.470 0.083 0.000 0.288 96 S C 0.244 173.916 174.600 -1.547 0.000 1.108 96 S CA -0.696 56.635 58.200 -1.448 0.000 0.971 96 S CB 1.113 63.499 63.200 -1.357 0.000 1.041 96 S HN 0.881 nan 8.310 nan 0.000 0.483 97 E N 1.946 121.632 120.200 -0.856 0.000 2.204 97 E HA -0.116 4.283 4.350 0.083 0.000 0.195 97 E C 1.932 178.393 176.600 -0.232 0.000 0.990 97 E CA 1.317 57.476 56.400 -0.402 0.000 0.821 97 E CB -0.078 29.549 29.700 -0.122 0.000 0.750 97 E HN 0.808 nan 8.360 nan 0.000 0.477 98 S N 0.875 116.412 115.700 -0.272 0.000 2.400 98 S HA -0.182 4.338 4.470 0.083 0.000 0.232 98 S C 1.867 176.522 174.600 0.093 0.000 1.025 98 S CA 0.805 58.954 58.200 -0.084 0.000 0.993 98 S CB -0.901 62.254 63.200 -0.075 0.000 0.808 98 S HN 0.311 nan 8.310 nan 0.000 0.478 99 F N 1.007 120.903 119.950 -0.091 0.000 2.161 99 F HA -0.047 4.555 4.527 0.125 0.000 0.300 99 F C 2.339 178.173 175.800 0.058 0.000 1.089 99 F CA 0.657 58.655 58.000 -0.004 0.000 1.282 99 F CB -0.309 38.696 39.000 0.009 0.000 1.010 99 F HN 0.271 nan 8.300 nan 0.000 0.485 100 M N -0.509 119.241 119.600 0.250 0.000 2.428 100 M HA 0.044 4.574 4.480 0.083 0.000 0.239 100 M C 1.598 177.973 176.300 0.125 0.000 1.121 100 M CA 0.458 55.882 55.300 0.207 0.000 1.019 100 M CB -0.518 32.229 32.600 0.244 0.000 1.485 100 M HN -0.025 nan 8.290 nan 0.000 0.484 101 V N -0.037 119.933 119.914 0.093 0.000 2.951 101 V HA -0.012 4.157 4.120 0.083 0.000 0.255 101 V C 1.116 177.229 176.094 0.032 0.000 1.088 101 V CA 0.465 62.794 62.300 0.050 0.000 1.109 101 V CB -0.324 31.516 31.823 0.029 0.000 0.724 101 V HN 0.197 nan 8.190 nan 0.000 0.471 102 I N 0.658 121.255 120.570 0.044 0.000 2.588 102 I HA 0.091 4.311 4.170 0.083 0.000 0.283 102 I C 0.648 176.759 176.117 -0.010 0.000 1.119 102 I CA 0.379 61.688 61.300 0.014 0.000 1.419 102 I CB 0.566 38.581 38.000 0.026 0.000 1.394 102 I HN 0.209 nan 8.210 nan 0.000 0.562 103 E N 8.253 128.439 120.200 -0.023 0.000 2.028 103 E HA 0.212 4.612 4.350 0.083 0.000 0.266 103 E C -1.616 174.978 176.600 -0.009 0.000 0.962 103 E CA -1.396 55.011 56.400 0.012 0.000 0.784 103 E CB 0.818 30.540 29.700 0.037 0.000 1.114 103 E HN 0.400 nan 8.360 nan 0.000 0.414 104 P HA -0.091 nan 4.420 nan 0.000 0.229 104 P C 0.529 177.660 177.300 -0.282 0.000 1.160 104 P CA 0.850 63.690 63.100 -0.432 0.000 0.777 104 P CB 0.202 31.223 31.700 -1.131 0.000 0.814 105 F N -2.404 117.616 119.950 0.118 0.000 2.664 105 F HA 0.197 4.787 4.527 0.105 0.000 0.296 105 F C 1.977 177.913 175.800 0.228 0.000 1.125 105 F CA 0.078 58.192 58.000 0.191 0.000 1.444 105 F CB -1.160 37.878 39.000 0.064 0.000 1.114 105 F HN -0.233 nan 8.300 nan 0.000 0.576 106 F N 0.772 120.858 119.950 0.227 0.000 2.664 106 F HA -0.055 4.518 4.527 0.077 0.000 0.297 106 F C 0.122 176.033 175.800 0.185 0.000 1.164 106 F CA 0.807 58.915 58.000 0.179 0.000 1.472 106 F CB -0.107 38.956 39.000 0.104 0.000 1.108 106 F HN -0.075 nan 8.300 nan 0.000 0.596 107 D N -2.295 118.273 120.400 0.279 0.000 2.836 107 D HA 0.088 4.777 4.640 0.083 0.000 0.215 107 D C 0.196 176.394 176.300 -0.170 0.000 1.255 107 D CA -0.294 53.771 54.000 0.107 0.000 0.822 107 D CB 1.196 42.084 40.800 0.147 0.000 1.656 107 D HN -0.211 nan 8.370 nan 0.000 0.511 108 V N 3.489 123.109 119.914 -0.490 0.000 2.515 108 V HA 0.008 4.178 4.120 0.083 0.000 0.250 108 V C 1.834 177.799 176.094 -0.216 0.000 1.058 108 V CA 2.621 64.461 62.300 -0.767 0.000 1.064 108 V CB -0.417 30.919 31.823 -0.812 0.000 0.675 108 V HN 0.707 nan 8.190 nan 0.000 0.461 109 A N -0.013 122.739 122.820 -0.112 0.000 1.873 109 A HA -0.094 4.276 4.320 0.083 0.000 0.215 109 A C 2.135 179.717 177.584 -0.004 0.000 1.186 109 A CA 2.002 54.016 52.037 -0.038 0.000 0.616 109 A CB -0.614 18.373 19.000 -0.022 0.000 0.823 109 A HN 0.564 nan 8.150 nan 0.000 0.442 110 L N -2.060 119.177 121.223 0.024 0.000 2.046 110 L HA -0.159 4.230 4.340 0.083 0.000 0.208 110 L C 2.501 179.430 176.870 0.098 0.000 1.077 110 L CA 1.593 56.465 54.840 0.053 0.000 0.747 110 L CB -0.573 41.526 42.059 0.067 0.000 0.896 110 L HN 0.487 nan 8.230 nan 0.000 0.432 111 F N 0.222 120.150 119.950 -0.036 0.000 2.186 111 F HA -0.152 4.433 4.527 0.097 0.000 0.299 111 F C 2.227 178.089 175.800 0.104 0.000 1.090 111 F CA 1.214 59.248 58.000 0.057 0.000 1.307 111 F CB -0.273 38.779 39.000 0.088 0.000 1.019 111 F HN -0.264 nan 8.300 nan 0.000 0.489 112 V N -0.613 119.264 119.914 -0.062 0.000 2.343 112 V HA -0.276 3.894 4.120 0.083 0.000 0.247 112 V C 2.473 178.432 176.094 -0.225 0.000 1.051 112 V CA 2.102 64.279 62.300 -0.204 0.000 1.036 112 V CB -0.902 30.873 31.823 -0.081 0.000 0.654 112 V HN 0.341 nan 8.190 nan 0.000 0.451 113 S N -0.409 115.229 115.700 -0.104 0.000 2.368 113 S HA -0.151 4.369 4.470 0.083 0.000 0.224 113 S C 1.772 176.351 174.600 -0.034 0.000 1.029 113 S CA 1.540 59.700 58.200 -0.065 0.000 0.988 113 S CB -0.421 62.770 63.200 -0.014 0.000 0.838 113 S HN 0.591 nan 8.310 nan 0.000 0.462 114 F N 2.442 122.284 119.950 -0.180 0.000 2.134 114 F HA -0.053 4.575 4.527 0.168 0.000 0.299 114 F C 1.812 177.481 175.800 -0.219 0.000 1.097 114 F CA 1.141 59.034 58.000 -0.179 0.000 1.264 114 F CB -0.464 38.407 39.000 -0.216 0.000 1.001 114 F HN 0.094 nan 8.300 nan 0.000 0.479 115 L N -0.124 120.869 121.223 -0.383 0.000 2.042 115 L HA -0.241 4.148 4.340 0.083 0.000 0.210 115 L C 2.730 179.420 176.870 -0.300 0.000 1.076 115 L CA 1.750 56.331 54.840 -0.432 0.000 0.749 115 L CB -0.640 41.039 42.059 -0.633 0.000 0.893 115 L HN 0.112 nan 8.230 nan 0.000 0.432 116 R N 0.044 120.371 120.500 -0.288 0.000 2.081 116 R HA -0.152 4.238 4.340 0.083 0.000 0.235 116 R C 2.244 178.456 176.300 -0.147 0.000 1.131 116 R CA 1.590 57.585 56.100 -0.174 0.000 0.960 116 R CB -0.511 29.699 30.300 -0.150 0.000 0.856 116 R HN 0.382 nan 8.270 nan 0.000 0.436 117 G N 0.894 109.568 108.800 -0.210 0.000 2.421 117 G HA2 -0.238 3.771 3.960 0.083 0.000 0.216 117 G HA3 -0.238 3.771 3.960 0.083 0.000 0.216 117 G C 1.463 175.998 174.900 -0.608 0.000 1.171 117 G CA 0.725 45.587 45.100 -0.396 0.000 0.775 117 G HN 0.241 nan 8.290 nan 0.000 0.543 118 L N -0.876 120.059 121.223 -0.481 0.000 2.042 118 L HA -0.053 4.336 4.340 0.083 0.000 0.210 118 L C 2.585 179.324 176.870 -0.218 0.000 1.076 118 L CA 1.368 55.976 54.840 -0.386 0.000 0.749 118 L CB -0.390 41.434 42.059 -0.392 0.000 0.893 118 L HN 0.304 nan 8.230 nan 0.000 0.432 119 F N 0.191 119.997 119.950 -0.239 0.000 2.128 119 F HA -0.175 4.392 4.527 0.067 0.000 0.295 119 F C 2.270 177.964 175.800 -0.176 0.000 1.100 119 F CA 1.268 59.196 58.000 -0.121 0.000 1.260 119 F CB -0.021 39.000 39.000 0.036 0.000 1.009 119 F HN -0.149 nan 8.300 nan 0.000 0.476 120 L N 0.044 121.129 121.223 -0.230 0.000 2.012 120 L HA -0.266 4.124 4.340 0.083 0.000 0.210 120 L C 2.783 179.405 176.870 -0.413 0.000 1.073 120 L CA 1.813 56.465 54.840 -0.315 0.000 0.748 120 L CB -0.848 41.081 42.059 -0.218 0.000 0.891 120 L HN 0.351 nan 8.230 nan 0.000 0.431 121 S N -1.193 114.145 115.700 -0.605 0.000 2.348 121 S HA -0.036 4.484 4.470 0.083 0.000 0.219 121 S C 1.680 176.147 174.600 -0.222 0.000 1.033 121 S CA 0.846 58.798 58.200 -0.413 0.000 0.974 121 S CB -0.456 62.427 63.200 -0.529 0.000 0.868 121 S HN 0.377 nan 8.310 nan 0.000 0.459 122 G N 0.470 109.123 108.800 -0.245 0.000 3.274 122 G HA2 0.568 4.578 3.960 0.083 0.000 0.250 122 G HA3 0.568 4.578 3.960 0.083 0.000 0.250 122 G C 0.334 175.115 174.900 -0.199 0.000 1.024 122 G CA 0.094 45.093 45.100 -0.168 0.000 0.840 122 G HN 0.753 nan 8.290 nan 0.000 0.522 123 G N 0.129 108.737 108.800 -0.320 0.000 2.488 123 G HA2 0.594 4.603 3.960 0.083 0.000 0.318 123 G HA3 0.594 4.603 3.960 0.083 0.000 0.318 123 G C -0.269 174.321 174.900 -0.516 0.000 1.188 123 G CA 0.199 45.079 45.100 -0.367 0.000 0.944 123 G HN 0.905 nan 8.290 nan 0.000 0.495 124 S N -1.190 114.309 115.700 -0.334 0.000 2.615 124 S HA 0.734 5.254 4.470 0.083 0.000 0.269 124 S C -0.915 173.731 174.600 0.076 0.000 1.161 124 S CA -0.834 57.243 58.200 -0.204 0.000 0.817 124 S CB 1.841 64.983 63.200 -0.095 0.000 1.131 124 S HN 0.865 nan 8.310 nan 0.000 0.467 125 M N 1.577 121.289 119.600 0.187 0.000 2.378 125 M HA 0.456 4.985 4.480 0.083 0.000 0.289 125 M C -1.251 175.218 176.300 0.283 0.000 1.136 125 M CA -0.150 55.317 55.300 0.277 0.000 0.917 125 M CB 2.358 35.206 32.600 0.414 0.000 1.669 125 M HN 0.889 nan 8.290 nan 0.000 0.461 126 T N 2.639 117.339 114.554 0.243 0.000 2.904 126 T HA 0.167 4.566 4.350 0.083 0.000 0.290 126 T C 0.100 174.830 174.700 0.050 0.000 1.018 126 T CA -0.210 62.014 62.100 0.207 0.000 1.075 126 T CB 0.380 69.397 68.868 0.248 0.000 0.986 126 T HN 0.607 nan 8.240 nan 0.000 0.523 127 N N 3.718 122.385 118.700 -0.056 0.000 2.434 127 N HA 0.017 4.807 4.740 0.083 0.000 0.268 127 N C -1.450 173.832 175.510 -0.381 0.000 1.256 127 N CA -1.709 51.032 53.050 -0.516 0.000 0.914 127 N CB 1.074 39.413 38.487 -0.246 0.000 1.088 127 N HN 0.299 nan 8.380 nan 0.000 0.478 128 P HA -0.049 nan 4.420 nan 0.000 0.242 128 P C 0.986 178.137 177.300 -0.248 0.000 1.197 128 P CA 0.520 63.532 63.100 -0.148 0.000 0.765 128 P CB 0.302 31.998 31.700 -0.007 0.000 0.936 129 R N -1.188 119.032 120.500 -0.466 0.000 2.237 129 R HA -0.096 4.294 4.340 0.083 0.000 0.219 129 R C 1.109 177.028 176.300 -0.635 0.000 1.080 129 R CA 1.253 56.997 56.100 -0.593 0.000 0.995 129 R CB -0.054 29.735 30.300 -0.851 0.000 0.875 129 R HN 0.208 nan 8.270 nan 0.000 0.462 130 Y N -2.773 117.344 120.300 -0.306 0.000 2.585 130 Y HA 0.281 4.880 4.550 0.082 0.000 0.272 130 Y C -0.041 175.350 175.900 -0.847 0.000 1.119 130 Y CA -0.242 57.538 58.100 -0.533 0.000 1.255 130 Y CB 0.562 38.727 38.460 -0.491 0.000 1.284 130 Y HN -0.032 nan 8.280 nan 0.000 0.499 131 H N -2.444 116.603 119.070 -0.037 0.000 3.012 131 H HA 0.429 5.035 4.556 0.083 0.000 0.367 131 H C -1.931 173.410 175.328 0.021 0.000 1.211 131 H CA -0.958 55.054 56.048 -0.060 0.000 1.139 131 H CB 1.114 30.890 29.762 0.023 0.000 1.838 131 H HN -0.270 nan 8.280 nan 0.000 0.550 132 Y N 1.555 121.960 120.300 0.174 0.000 2.504 132 Y HA 0.371 4.970 4.550 0.082 0.000 0.339 132 Y C -0.274 175.759 175.900 0.221 0.000 0.974 132 Y CA -0.516 57.666 58.100 0.137 0.000 1.232 132 Y CB 0.023 38.538 38.460 0.091 0.000 1.108 132 Y HN 0.603 nan 8.280 nan 0.000 0.509 133 H N 2.607 121.810 119.070 0.223 0.000 3.128 133 H HA 0.527 5.135 4.556 0.085 0.000 0.336 133 H C -2.119 173.275 175.328 0.110 0.000 1.026 133 H CA -0.704 55.426 56.048 0.136 0.000 1.376 133 H CB 1.071 30.868 29.762 0.058 0.000 1.882 133 H HN 0.649 nan 8.280 nan 0.000 0.479 134 L N 5.103 126.150 121.223 -0.294 0.000 2.381 134 L HA 0.525 4.914 4.340 0.083 0.000 0.274 134 L C -1.090 175.538 176.870 -0.404 0.000 0.988 134 L CA -0.397 54.294 54.840 -0.248 0.000 0.824 134 L CB 1.354 43.277 42.059 -0.228 0.000 1.263 134 L HN 0.837 nan 8.230 nan 0.000 0.410 135 E N 4.885 124.931 120.200 -0.258 0.000 2.336 135 E HA 0.645 5.045 4.350 0.083 0.000 0.267 135 E C -1.397 175.167 176.600 -0.059 0.000 0.906 135 E CA -0.951 55.346 56.400 -0.172 0.000 0.781 135 E CB 2.846 32.488 29.700 -0.097 0.000 1.261 135 E HN 0.537 nan 8.360 nan 0.000 0.436 136 I N 1.961 122.514 120.570 -0.029 0.000 2.468 136 I HA 0.258 4.478 4.170 0.083 0.000 0.285 136 I C -0.626 175.492 176.117 0.001 0.000 1.039 136 I CA -0.753 60.541 61.300 -0.010 0.000 1.074 136 I CB 1.732 39.746 38.000 0.024 0.000 1.228 136 I HN 0.483 nan 8.210 nan 0.000 0.436 137 N N 5.822 124.508 118.700 -0.024 0.000 2.479 137 N HA 0.587 5.376 4.740 0.083 0.000 0.285 137 N C -1.339 174.170 175.510 -0.001 0.000 1.075 137 N CA -0.269 52.775 53.050 -0.010 0.000 0.967 137 N CB 2.554 41.021 38.487 -0.034 0.000 1.137 137 N HN 0.162 nan 8.380 nan 0.000 0.472 138 L N 1.548 122.786 121.223 0.025 0.000 2.513 138 L HA 0.539 4.929 4.340 0.083 0.000 0.261 138 L C 0.511 177.410 176.870 0.048 0.000 0.945 138 L CA -0.598 54.269 54.840 0.044 0.000 0.848 138 L CB 0.484 42.591 42.059 0.079 0.000 1.334 138 L HN 0.694 nan 8.230 nan 0.000 0.407 139 F N -0.121 119.858 119.950 0.048 0.000 2.037 139 F HA 0.306 4.882 4.527 0.083 0.000 0.291 139 F C 1.070 176.905 175.800 0.058 0.000 1.137 139 F CA 1.239 59.265 58.000 0.044 0.000 1.178 139 F CB -0.808 38.213 39.000 0.035 0.000 0.995 139 F HN 0.815 nan 8.300 nan 0.000 0.472 140 E N 0.220 120.465 120.200 0.076 0.000 2.568 140 E HA 0.255 4.655 4.350 0.083 0.000 0.262 140 E C 1.403 178.057 176.600 0.089 0.000 0.961 140 E CA 0.389 56.842 56.400 0.087 0.000 0.945 140 E CB 0.794 30.565 29.700 0.118 0.000 0.924 140 E HN 0.655 nan 8.360 nan 0.000 0.467 141 E N 2.938 123.182 120.200 0.072 0.000 2.102 141 E HA -0.089 4.311 4.350 0.083 0.000 0.190 141 E C 2.020 178.658 176.600 0.064 0.000 0.971 141 E CA 1.172 57.609 56.400 0.062 0.000 0.821 141 E CB -0.843 28.883 29.700 0.043 0.000 0.777 141 E HN 0.679 nan 8.360 nan 0.000 0.460 142 E N 0.899 121.136 120.200 0.062 0.000 2.038 142 E HA -0.206 4.194 4.350 0.083 0.000 0.195 142 E C 2.410 179.053 176.600 0.072 0.000 1.000 142 E CA 2.068 58.496 56.400 0.047 0.000 0.803 142 E CB -1.715 28.014 29.700 0.048 0.000 0.750 142 E HN 0.534 nan 8.360 nan 0.000 0.448 143 T N 0.331 114.981 114.554 0.160 0.000 2.699 143 T HA -0.185 4.215 4.350 0.083 0.000 0.268 143 T C 2.144 177.025 174.700 0.302 0.000 1.036 143 T CA 2.193 64.477 62.100 0.308 0.000 1.147 143 T CB -0.799 68.288 68.868 0.365 0.000 0.862 143 T HN 0.366 nan 8.240 nan 0.000 0.446 144 L N 0.834 122.177 121.223 0.200 0.000 2.056 144 L HA 0.222 4.611 4.340 0.083 0.000 0.207 144 L C 2.832 179.774 176.870 0.121 0.000 1.078 144 L CA 1.690 56.634 54.840 0.173 0.000 0.749 144 L CB -1.607 40.524 42.059 0.120 0.000 0.901 144 L HN 0.567 nan 8.230 nan 0.000 0.433 145 A N -0.903 121.953 122.820 0.060 0.000 1.873 145 A HA -0.092 4.278 4.320 0.083 0.000 0.215 145 A C 2.431 179.984 177.584 -0.053 0.000 1.186 145 A CA 2.027 54.066 52.037 0.004 0.000 0.616 145 A CB -0.881 18.109 19.000 -0.018 0.000 0.823 145 A HN 0.499 nan 8.150 nan 0.000 0.442 146 L N -0.630 120.509 121.223 -0.140 0.000 2.046 146 L HA -0.140 4.250 4.340 0.083 0.000 0.208 146 L C 2.914 179.621 176.870 -0.271 0.000 1.077 146 L CA 2.327 56.912 54.840 -0.425 0.000 0.747 146 L CB -2.300 39.207 42.059 -0.920 0.000 0.896 146 L HN 0.681 nan 8.230 nan 0.000 0.432 147 T N -1.499 113.163 114.554 0.181 0.000 2.746 147 T HA -0.235 4.164 4.350 0.083 0.000 0.267 147 T C 2.203 177.156 174.700 0.421 0.000 1.039 147 T CA 1.752 64.238 62.100 0.645 0.000 1.142 147 T CB -0.340 68.943 68.868 0.691 0.000 0.866 147 T HN 0.399 nan 8.240 nan 0.000 0.444 148 R N 1.196 121.824 120.500 0.212 0.000 2.096 148 R HA -0.059 4.330 4.340 0.083 0.000 0.235 148 R C 2.637 178.975 176.300 0.063 0.000 1.127 148 R CA 1.903 58.080 56.100 0.130 0.000 0.968 148 R CB -0.841 29.490 30.300 0.053 0.000 0.861 148 R HN 0.459 nan 8.270 nan 0.000 0.440 149 K N -0.472 119.916 120.400 -0.020 0.000 2.062 149 K HA 0.075 4.444 4.320 0.083 0.000 0.205 149 K C 2.462 178.960 176.600 -0.170 0.000 1.051 149 K CA 1.795 58.017 56.287 -0.109 0.000 0.941 149 K CB -0.799 31.596 32.500 -0.174 0.000 0.719 149 K HN 0.619 nan 8.250 nan 0.000 0.440 150 S N 0.766 116.343 115.700 -0.205 0.000 2.406 150 S HA 0.098 4.618 4.470 0.083 0.000 0.228 150 S C 1.783 176.328 174.600 -0.092 0.000 1.020 150 S CA 1.306 59.239 58.200 -0.445 0.000 0.965 150 S CB -0.304 62.367 63.200 -0.880 0.000 0.798 150 S HN 0.362 nan 8.310 nan 0.000 0.488 151 L N 1.371 122.773 121.223 0.299 0.000 2.079 151 L HA -0.212 4.178 4.340 0.083 0.000 0.210 151 L C 2.967 180.036 176.870 0.331 0.000 1.081 151 L CA 1.768 56.936 54.840 0.547 0.000 0.752 151 L CB -0.666 41.673 42.059 0.467 0.000 0.896 151 L HN 0.393 nan 8.230 nan 0.000 0.433 152 K N -0.520 119.953 120.400 0.122 0.000 2.007 152 K HA -0.155 4.214 4.320 0.083 0.000 0.206 152 K C 1.733 178.307 176.600 -0.043 0.000 1.047 152 K CA 1.637 57.948 56.287 0.040 0.000 0.937 152 K CB -0.902 31.587 32.500 -0.018 0.000 0.718 152 K HN 0.261 nan 8.250 nan 0.000 0.438 153 D N -0.267 120.016 120.400 -0.195 0.000 2.104 153 D HA -0.074 4.615 4.640 0.083 0.000 0.194 153 D C 1.787 177.880 176.300 -0.345 0.000 0.994 153 D CA 1.323 55.107 54.000 -0.360 0.000 0.830 153 D CB -0.241 40.171 40.800 -0.647 0.000 0.959 153 D HN 0.419 nan 8.370 nan 0.000 0.452 154 F N -0.891 118.940 119.950 -0.198 0.000 2.219 154 F HA 0.075 4.650 4.527 0.080 0.000 0.294 154 F C 1.796 177.263 175.800 -0.554 0.000 1.086 154 F CA 0.562 58.298 58.000 -0.440 0.000 1.330 154 F CB -0.337 38.295 39.000 -0.615 0.000 1.047 154 F HN -0.111 nan 8.300 nan 0.000 0.495 155 F N -1.226 118.868 119.950 0.240 0.000 2.706 155 F HA 0.234 4.809 4.527 0.080 0.000 0.313 155 F C 0.752 176.613 175.800 0.101 0.000 1.096 155 F CA -0.465 57.635 58.000 0.168 0.000 1.219 155 F CB -0.592 38.527 39.000 0.199 0.000 1.051 155 F HN -0.127 nan 8.300 nan 0.000 0.568 156 N N 1.604 120.416 118.700 0.187 0.000 2.721 156 N HA -0.245 4.545 4.740 0.083 0.000 0.249 156 N C -0.572 175.014 175.510 0.127 0.000 1.072 156 N CA 0.303 53.419 53.050 0.111 0.000 0.710 156 N CB -1.206 37.326 38.487 0.075 0.000 0.993 156 N HN 0.345 nan 8.380 nan 0.000 0.547 157 I N 0.660 121.339 120.570 0.182 0.000 2.325 157 I HA 0.149 4.369 4.170 0.083 0.000 0.291 157 I C 0.140 176.304 176.117 0.079 0.000 1.019 157 I CA -0.618 60.766 61.300 0.141 0.000 1.302 157 I CB 0.755 38.876 38.000 0.203 0.000 1.401 157 I HN 0.138 nan 8.210 nan 0.000 0.485 158 N N 6.333 125.048 118.700 0.026 0.000 2.434 158 N HA 0.552 5.342 4.740 0.083 0.000 0.272 158 N C -0.645 174.821 175.510 -0.073 0.000 1.040 158 N CA -0.173 52.867 53.050 -0.017 0.000 0.956 158 N CB 2.019 40.493 38.487 -0.021 0.000 1.108 158 N HN 0.623 nan 8.380 nan 0.000 0.481 159 A N 1.133 123.886 122.820 -0.112 0.000 2.414 159 A HA 0.797 5.167 4.320 0.083 0.000 0.306 159 A C 0.225 177.613 177.584 -0.327 0.000 1.054 159 A CA -0.691 51.202 52.037 -0.240 0.000 0.724 159 A CB 1.430 20.338 19.000 -0.153 0.000 1.267 159 A HN 0.564 nan 8.150 nan 0.000 0.418 160 G N -0.380 107.997 108.800 -0.705 0.000 2.511 160 G HA2 0.602 4.612 3.960 0.083 0.000 0.316 160 G HA3 0.602 4.612 3.960 0.083 0.000 0.316 160 G C -0.733 173.974 174.900 -0.321 0.000 1.210 160 G CA -0.405 44.344 45.100 -0.584 0.000 0.969 160 G HN 0.982 nan 8.290 nan 0.000 0.492 161 I N -0.376 120.207 120.570 0.023 0.000 2.608 161 I HA 0.595 4.814 4.170 0.083 0.000 0.295 161 I C -0.360 175.896 176.117 0.231 0.000 1.049 161 I CA -0.759 60.623 61.300 0.137 0.000 1.063 161 I CB 1.293 39.334 38.000 0.069 0.000 1.248 161 I HN 0.488 nan 8.210 nan 0.000 0.424 162 I N 2.382 123.076 120.570 0.206 0.000 2.545 162 I HA 0.568 4.787 4.170 0.083 0.000 0.292 162 I C -0.114 176.049 176.117 0.076 0.000 1.040 162 I CA -0.850 60.530 61.300 0.133 0.000 1.068 162 I CB 1.802 39.861 38.000 0.098 0.000 1.251 162 I HN 0.956 nan 8.210 nan 0.000 0.424 163 E N 3.563 123.791 120.200 0.048 0.000 2.249 163 E HA 0.713 5.113 4.350 0.083 0.000 0.280 163 E C -0.036 176.573 176.600 0.014 0.000 1.016 163 E CA -0.113 56.306 56.400 0.030 0.000 0.830 163 E CB 1.603 31.318 29.700 0.025 0.000 1.081 163 E HN 0.813 nan 8.360 nan 0.000 0.395 164 L N 2.354 123.584 121.223 0.011 0.000 3.386 164 L HA 0.670 5.060 4.340 0.083 0.000 0.307 164 L C 1.592 178.461 176.870 -0.001 0.000 1.235 164 L CA 1.053 55.892 54.840 -0.001 0.000 1.056 164 L CB -1.424 40.632 42.059 -0.006 0.000 1.453 164 L HN 0.933 nan 8.230 nan 0.000 0.615 165 R N -0.642 119.860 120.500 0.004 0.000 1.242 165 R HA -0.432 3.957 4.340 0.083 0.000 0.031 165 R C 2.245 178.547 176.300 0.004 0.000 0.958 165 R CA 3.092 59.194 56.100 0.004 0.000 1.982 165 R CB -2.859 27.441 30.300 0.000 0.000 0.179 165 R HN 2.145 nan 8.270 nan 0.000 0.729 166 N N 1.308 120.008 118.700 -0.001 0.000 2.166 166 N HA 0.208 4.998 4.740 0.083 0.000 0.186 166 N C 1.532 177.042 175.510 -0.000 0.000 1.019 166 N CA 3.284 56.333 53.050 -0.002 0.000 0.856 166 N CB -0.034 38.448 38.487 -0.009 0.000 0.993 166 N HN 1.883 nan 8.380 nan 0.000 0.426 167 T N -5.995 108.560 114.554 0.002 0.000 2.711 167 T HA 0.722 5.122 4.350 0.083 0.000 0.302 167 T C -0.531 174.179 174.700 0.017 0.000 1.373 167 T CA -0.069 62.036 62.100 0.009 0.000 1.000 167 T CB 1.085 69.953 68.868 0.000 0.000 1.483 167 T HN 0.765 nan 8.240 nan 0.000 0.499 168 R N 0.185 120.702 120.500 0.029 0.000 2.778 168 R HA 0.883 5.273 4.340 0.083 0.000 0.277 168 R C -0.796 175.536 176.300 0.053 0.000 0.977 168 R CA -1.032 55.094 56.100 0.043 0.000 0.950 168 R CB 0.692 31.023 30.300 0.051 0.000 1.165 168 R HN 0.819 nan 8.270 nan 0.000 0.474 169 K N 1.390 121.835 120.400 0.076 0.000 2.292 169 K HA 0.482 4.851 4.320 0.083 0.000 0.257 169 K C -1.062 175.625 176.600 0.144 0.000 0.940 169 K CA -0.682 55.664 56.287 0.098 0.000 0.811 169 K CB 2.209 34.775 32.500 0.110 0.000 1.120 169 K HN 0.506 nan 8.250 nan 0.000 0.428 170 L N 4.972 126.259 121.223 0.106 0.000 2.289 170 L HA 0.454 4.844 4.340 0.083 0.000 0.285 170 L C -1.251 175.666 176.870 0.078 0.000 1.049 170 L CA -0.646 54.240 54.840 0.076 0.000 0.804 170 L CB 0.416 42.505 42.059 0.049 0.000 1.195 170 L HN 0.654 nan 8.230 nan 0.000 0.428 171 Y N 3.426 123.693 120.300 -0.055 0.000 2.524 171 Y HA 0.723 5.321 4.550 0.080 0.000 0.347 171 Y C -1.290 174.539 175.900 -0.120 0.000 1.005 171 Y CA -1.369 56.648 58.100 -0.139 0.000 1.025 171 Y CB 1.096 39.530 38.460 -0.044 0.000 1.275 171 Y HN 0.329 nan 8.280 nan 0.000 0.460 172 I N 4.278 124.783 120.570 -0.108 0.000 2.406 172 I HA 0.370 4.590 4.170 0.083 0.000 0.290 172 I C 0.152 176.308 176.117 0.066 0.000 0.999 172 I CA -0.778 60.458 61.300 -0.105 0.000 1.124 172 I CB 2.261 40.142 38.000 -0.199 0.000 1.289 172 I HN 0.889 nan 8.210 nan 0.000 0.441 173 K N 2.354 122.840 120.400 0.142 0.000 2.391 173 K HA 0.191 4.560 4.320 0.083 0.000 0.197 173 K C 0.771 177.455 176.600 0.139 0.000 1.087 173 K CA -0.161 56.268 56.287 0.236 0.000 1.012 173 K CB 0.571 33.272 32.500 0.334 0.000 0.925 173 K HN 0.402 nan 8.250 nan 0.000 0.547 174 S N 1.150 116.873 115.700 0.038 0.000 2.488 174 S HA 0.096 4.615 4.470 0.083 0.000 0.278 174 S C 1.023 175.524 174.600 -0.165 0.000 1.259 174 S CA -0.729 57.446 58.200 -0.041 0.000 1.061 174 S CB 0.403 63.588 63.200 -0.026 0.000 0.910 174 S HN 0.344 nan 8.310 nan 0.000 0.491 175 I N 5.660 125.989 120.570 -0.402 0.000 2.493 175 I HA -0.046 4.174 4.170 0.083 0.000 0.254 175 I C 2.397 178.360 176.117 -0.257 0.000 1.160 175 I CA 1.434 62.406 61.300 -0.546 0.000 1.445 175 I CB -0.532 36.796 38.000 -1.120 0.000 1.086 175 I HN 0.675 nan 8.210 nan 0.000 0.433 176 K N 0.196 120.492 120.400 -0.173 0.000 2.002 176 K HA -0.176 4.193 4.320 0.083 0.000 0.209 176 K C 1.847 178.417 176.600 -0.050 0.000 1.048 176 K CA 2.094 58.330 56.287 -0.085 0.000 0.930 176 K CB -0.846 31.624 32.500 -0.050 0.000 0.714 176 K HN 0.517 nan 8.250 nan 0.000 0.438 177 D N 0.170 120.545 120.400 -0.041 0.000 2.178 177 D HA -0.022 4.668 4.640 0.083 0.000 0.201 177 D C 1.910 178.204 176.300 -0.010 0.000 0.980 177 D CA 1.457 55.454 54.000 -0.006 0.000 0.842 177 D CB -0.236 40.561 40.800 -0.005 0.000 0.948 177 D HN 0.420 nan 8.370 nan 0.000 0.472 178 I N 0.343 120.879 120.570 -0.056 0.000 2.226 178 I HA -0.235 3.985 4.170 0.083 0.000 0.245 178 I C 2.326 178.439 176.117 -0.006 0.000 1.100 178 I CA 0.697 61.964 61.300 -0.055 0.000 1.374 178 I CB -0.088 37.866 38.000 -0.077 0.000 1.057 178 I HN -0.013 nan 8.210 nan 0.000 0.413 179 L N -0.247 120.958 121.223 -0.030 0.000 2.046 179 L HA -0.189 4.200 4.340 0.083 0.000 0.208 179 L C 2.556 179.407 176.870 -0.032 0.000 1.077 179 L CA 0.944 55.769 54.840 -0.025 0.000 0.747 179 L CB -0.543 41.496 42.059 -0.032 0.000 0.896 179 L HN 0.080 nan 8.230 nan 0.000 0.432 180 V N -0.425 119.477 119.914 -0.021 0.000 2.295 180 V HA -0.333 3.837 4.120 0.083 0.000 0.246 180 V C 2.228 178.230 176.094 -0.153 0.000 1.049 180 V CA 2.041 64.316 62.300 -0.043 0.000 1.024 180 V CB -0.644 31.191 31.823 0.020 0.000 0.648 180 V HN 0.333 nan 8.190 nan 0.000 0.447 181 F N 0.307 120.094 119.950 -0.271 0.000 2.069 181 F HA -0.207 4.361 4.527 0.068 0.000 0.298 181 F C 2.114 177.686 175.800 -0.379 0.000 1.113 181 F CA 1.832 59.608 58.000 -0.373 0.000 1.214 181 F CB -0.199 38.624 39.000 -0.294 0.000 0.978 181 F HN 0.008 nan 8.300 nan 0.000 0.474 182 L N -0.029 121.147 121.223 -0.077 0.000 2.046 182 L HA -0.215 4.174 4.340 0.083 0.000 0.208 182 L C 2.491 179.218 176.870 -0.237 0.000 1.077 182 L CA 1.933 56.663 54.840 -0.183 0.000 0.747 182 L CB -0.813 41.197 42.059 -0.082 0.000 0.896 182 L HN 0.249 nan 8.230 nan 0.000 0.432 183 E N 0.256 120.346 120.200 -0.182 0.000 2.106 183 E HA -0.217 4.183 4.350 0.083 0.000 0.192 183 E C 2.235 178.711 176.600 -0.207 0.000 0.984 183 E CA 1.042 57.349 56.400 -0.155 0.000 0.806 183 E CB 0.021 29.665 29.700 -0.094 0.000 0.750 183 E HN 0.435 nan 8.360 nan 0.000 0.458 184 A N 1.625 124.258 122.820 -0.312 0.000 1.908 184 A HA -0.190 4.180 4.320 0.083 0.000 0.218 184 A C 2.214 179.580 177.584 -0.363 0.000 1.181 184 A CA 1.712 53.530 52.037 -0.365 0.000 0.627 184 A CB -0.906 17.636 19.000 -0.763 0.000 0.818 184 A HN 0.568 nan 8.150 nan 0.000 0.445 185 I N -4.682 115.599 120.570 -0.482 0.000 3.564 185 I HA 0.420 4.640 4.170 0.083 0.000 0.294 185 I C 1.158 177.114 176.117 -0.268 0.000 1.289 185 I CA 0.844 61.894 61.300 -0.417 0.000 1.325 185 I CB -0.117 37.542 38.000 -0.568 0.000 1.039 185 I HN 0.416 nan 8.210 nan 0.000 0.474 186 G N 1.205 109.871 108.800 -0.223 0.000 2.154 186 G HA2 -0.169 3.841 3.960 0.083 0.000 0.186 186 G HA3 -0.169 3.841 3.960 0.083 0.000 0.186 186 G C 0.053 174.875 174.900 -0.130 0.000 1.000 186 G CA -0.071 44.934 45.100 -0.158 0.000 0.664 186 G HN 0.226 nan 8.290 nan 0.000 0.513 187 V N 1.097 120.927 119.914 -0.139 0.000 2.715 187 V HA 0.401 4.570 4.120 0.083 0.000 0.299 187 V C 1.059 177.104 176.094 -0.082 0.000 1.054 187 V CA 0.507 62.745 62.300 -0.104 0.000 1.077 187 V CB 1.616 33.376 31.823 -0.105 0.000 0.972 187 V HN 0.385 nan 8.190 nan 0.000 0.484 188 Q N 2.619 122.380 119.800 -0.065 0.000 2.361 188 Q HA 0.061 4.450 4.340 0.083 0.000 0.182 188 Q C 2.285 178.263 176.000 -0.037 0.000 0.650 188 Q CA 0.265 56.038 55.803 -0.050 0.000 0.842 188 Q CB 0.168 28.878 28.738 -0.048 0.000 1.211 188 Q HN 0.558 nan 8.270 nan 0.000 0.502 189 R N 1.421 121.899 120.500 -0.038 0.000 2.091 189 R HA 0.029 4.418 4.340 0.083 0.000 0.238 189 R C 2.126 178.412 176.300 -0.023 0.000 1.136 189 R CA 1.256 57.339 56.100 -0.029 0.000 0.959 189 R CB -0.487 29.794 30.300 -0.032 0.000 0.856 189 R HN 0.252 nan 8.270 nan 0.000 0.437 190 K N 0.468 120.846 120.400 -0.038 0.000 2.439 190 K HA 0.128 4.498 4.320 0.083 0.000 0.197 190 K C 2.078 178.692 176.600 0.024 0.000 1.041 190 K CA 0.701 56.972 56.287 -0.027 0.000 0.970 190 K CB -0.166 32.271 32.500 -0.106 0.000 0.773 190 K HN 0.292 nan 8.250 nan 0.000 0.479 191 L N 0.811 122.038 121.223 0.006 0.000 2.131 191 L HA -0.188 4.202 4.340 0.083 0.000 0.210 191 L C 2.853 179.737 176.870 0.022 0.000 1.092 191 L CA 1.756 56.605 54.840 0.014 0.000 0.759 191 L CB -0.834 41.219 42.059 -0.010 0.000 0.903 191 L HN 0.258 nan 8.230 nan 0.000 0.435 192 E N 0.793 121.003 120.200 0.017 0.000 2.072 192 E HA -0.215 4.185 4.350 0.083 0.000 0.190 192 E C 1.936 178.556 176.600 0.033 0.000 0.982 192 E CA 1.323 57.734 56.400 0.018 0.000 0.803 192 E CB -0.556 29.150 29.700 0.010 0.000 0.755 192 E HN 0.662 nan 8.360 nan 0.000 0.453 193 E N -0.130 120.100 120.200 0.051 0.000 2.072 193 E HA -0.037 4.362 4.350 0.083 0.000 0.191 193 E C 2.239 178.895 176.600 0.094 0.000 0.985 193 E CA 1.081 57.527 56.400 0.077 0.000 0.801 193 E CB -0.208 29.558 29.700 0.110 0.000 0.750 193 E HN 0.577 nan 8.360 nan 0.000 0.452 194 I N 1.135 121.776 120.570 0.117 0.000 2.286 194 I HA -0.246 3.974 4.170 0.083 0.000 0.248 194 I C 2.023 178.172 176.117 0.053 0.000 1.115 194 I CA 1.172 62.535 61.300 0.106 0.000 1.392 194 I CB -0.110 37.964 38.000 0.124 0.000 1.065 194 I HN 0.049 nan 8.210 nan 0.000 0.418 195 D N 0.616 121.038 120.400 0.037 0.000 2.183 195 D HA -0.118 4.572 4.640 0.083 0.000 0.203 195 D C 2.452 178.765 176.300 0.020 0.000 0.969 195 D CA 1.222 55.234 54.000 0.020 0.000 0.842 195 D CB 0.129 40.936 40.800 0.012 0.000 0.957 195 D HN 0.131 nan 8.370 nan 0.000 0.484 196 R N 0.409 120.923 120.500 0.023 0.000 2.092 196 R HA -0.008 4.381 4.340 0.083 0.000 0.231 196 R C 2.282 178.589 176.300 0.012 0.000 1.119 196 R CA 1.403 57.513 56.100 0.016 0.000 0.970 196 R CB -1.465 28.846 30.300 0.018 0.000 0.864 196 R HN 0.333 nan 8.270 nan 0.000 0.440 197 I N 0.070 120.648 120.570 0.015 0.000 2.202 197 I HA -0.199 4.020 4.170 0.083 0.000 0.242 197 I C 2.354 178.481 176.117 0.018 0.000 1.091 197 I CA 1.184 62.483 61.300 -0.001 0.000 1.368 197 I CB -0.161 37.828 38.000 -0.020 0.000 1.058 197 I HN 0.148 nan 8.210 nan 0.000 0.410 198 V N 0.348 120.288 119.914 0.044 0.000 2.295 198 V HA -0.282 3.887 4.120 0.083 0.000 0.246 198 V C 2.462 178.580 176.094 0.041 0.000 1.049 198 V CA 2.466 64.807 62.300 0.069 0.000 1.024 198 V CB -0.896 30.957 31.823 0.050 0.000 0.648 198 V HN 0.446 nan 8.190 nan 0.000 0.447 199 T N -0.221 114.347 114.554 0.023 0.000 2.881 199 T HA -0.129 4.271 4.350 0.083 0.000 0.270 199 T C 2.032 176.738 174.700 0.009 0.000 1.068 199 T CA 1.646 63.755 62.100 0.014 0.000 1.131 199 T CB -0.279 68.594 68.868 0.010 0.000 0.871 199 T HN 0.780 nan 8.240 nan 0.000 0.479 200 E N 0.933 121.137 120.200 0.006 0.000 2.299 200 E HA 0.099 4.499 4.350 0.083 0.000 0.193 200 E C 2.164 178.760 176.600 -0.006 0.000 0.998 200 E CA 1.085 57.484 56.400 -0.002 0.000 0.851 200 E CB -0.954 28.742 29.700 -0.007 0.000 0.795 200 E HN 0.662 nan 8.360 nan 0.000 0.492 201 R N 0.531 121.030 120.500 -0.001 0.000 2.236 201 R HA 0.118 4.508 4.340 0.083 0.000 0.208 201 R C 1.691 177.991 176.300 -0.001 0.000 1.036 201 R CA 0.843 56.940 56.100 -0.006 0.000 1.001 201 R CB -0.596 29.703 30.300 -0.001 0.000 0.896 201 R HN 0.288 nan 8.270 nan 0.000 0.464 202 K N -0.906 119.497 120.400 0.006 0.000 2.144 202 K HA 0.727 5.096 4.320 0.083 0.000 0.270 202 K C -0.050 176.547 176.600 -0.005 0.000 1.005 202 K CA 0.258 56.548 56.287 0.005 0.000 0.932 202 K CB 1.095 33.602 32.500 0.012 0.000 1.021 202 K HN 0.782 nan 8.250 nan 0.000 0.462 203 V N -0.483 119.426 119.914 -0.009 0.000 2.567 203 V HA 0.771 4.940 4.120 0.083 0.000 0.298 203 V C -0.338 175.748 176.094 -0.014 0.000 1.047 203 V CA -0.850 61.441 62.300 -0.016 0.000 0.880 203 V CB 1.437 33.244 31.823 -0.027 0.000 1.009 203 V HN 1.012 nan 8.190 nan 0.000 0.429 204 I N 3.663 124.226 120.570 -0.011 0.000 2.339 204 I HA 0.951 5.171 4.170 0.083 0.000 0.290 204 I C 1.117 177.228 176.117 -0.009 0.000 0.994 204 I CA 0.348 61.643 61.300 -0.007 0.000 1.191 204 I CB 0.541 38.539 38.000 -0.003 0.000 1.343 204 I HN 2.674 nan 8.210 nan 0.000 0.458 205 G N 3.945 112.739 108.800 -0.009 0.000 2.728 205 G HA2 -0.199 3.810 3.960 0.083 0.000 0.269 205 G HA3 -0.199 3.810 3.960 0.083 0.000 0.269 205 G C 0.251 175.147 174.900 -0.006 0.000 1.334 205 G CA 0.337 45.434 45.100 -0.006 0.000 0.974 205 G HN 1.697 nan 8.290 nan 0.000 0.550 206 D N 1.502 121.900 120.400 -0.003 0.000 6.725 206 D HA 0.090 4.780 4.640 0.083 0.000 0.164 206 D C 2.004 178.307 176.300 0.006 0.000 1.245 206 D CA 1.189 55.191 54.000 0.003 0.000 0.790 206 D CB 0.313 41.116 40.800 0.006 0.000 1.490 206 D HN 1.403 nan 8.370 nan 0.000 0.862 207 V N 1.391 121.310 119.914 0.009 0.000 2.515 207 V HA -0.223 3.946 4.120 0.083 0.000 0.250 207 V C 1.775 177.882 176.094 0.022 0.000 1.058 207 V CA 1.783 64.092 62.300 0.014 0.000 1.064 207 V CB -0.597 31.233 31.823 0.012 0.000 0.675 207 V HN 0.401 nan 8.190 nan 0.000 0.461 208 N N 0.803 119.516 118.700 0.021 0.000 2.270 208 N HA -0.061 4.729 4.740 0.083 0.000 0.181 208 N C 2.165 177.698 175.510 0.038 0.000 1.016 208 N CA 1.712 54.778 53.050 0.026 0.000 0.870 208 N CB -0.416 38.084 38.487 0.021 0.000 0.979 208 N HN 0.644 nan 8.380 nan 0.000 0.431 209 R N 0.534 121.055 120.500 0.036 0.000 2.092 209 R HA -0.028 4.362 4.340 0.083 0.000 0.231 209 R C 2.285 178.633 176.300 0.080 0.000 1.119 209 R CA 1.894 58.024 56.100 0.050 0.000 0.970 209 R CB -1.868 28.448 30.300 0.027 0.000 0.864 209 R HN 0.195 nan 8.270 nan 0.000 0.440 210 T N 0.456 115.043 114.554 0.056 0.000 2.708 210 T HA -0.124 4.275 4.350 0.083 0.000 0.266 210 T C 2.155 176.930 174.700 0.125 0.000 1.037 210 T CA 1.608 63.754 62.100 0.076 0.000 1.146 210 T CB -0.332 68.557 68.868 0.035 0.000 0.865 210 T HN 0.203 nan 8.240 nan 0.000 0.435 211 V N 2.458 122.420 119.914 0.081 0.000 2.343 211 V HA -0.193 3.977 4.120 0.083 0.000 0.247 211 V C 2.435 178.572 176.094 0.072 0.000 1.051 211 V CA 1.585 63.926 62.300 0.068 0.000 1.036 211 V CB -0.721 31.127 31.823 0.041 0.000 0.654 211 V HN 0.418 nan 8.190 nan 0.000 0.451 212 N N -0.091 118.656 118.700 0.079 0.000 2.069 212 N HA -0.189 4.600 4.740 0.083 0.000 0.191 212 N C 1.627 177.188 175.510 0.085 0.000 1.031 212 N CA 1.688 54.779 53.050 0.069 0.000 0.852 212 N CB -0.583 37.947 38.487 0.071 0.000 1.018 212 N HN 0.543 nan 8.380 nan 0.000 0.423 213 F N 1.307 121.256 119.950 -0.002 0.000 2.134 213 F HA -0.008 4.568 4.527 0.083 0.000 0.299 213 F C 2.031 177.829 175.800 -0.004 0.000 1.097 213 F CA 1.053 59.051 58.000 -0.003 0.000 1.264 213 F CB -0.212 38.786 39.000 -0.003 0.000 1.001 213 F HN -0.053 nan 8.300 nan 0.000 0.479 214 I N 0.197 120.827 120.570 0.100 0.000 2.252 214 I HA -0.265 3.954 4.170 0.083 0.000 0.245 214 I C 2.495 178.562 176.117 -0.082 0.000 1.102 214 I CA 1.727 63.030 61.300 0.005 0.000 1.385 214 I CB -0.618 37.434 38.000 0.086 0.000 1.064 214 I HN 0.260 nan 8.210 nan 0.000 0.414 215 E N 1.350 121.521 120.200 -0.048 0.000 2.051 215 E HA -0.259 4.140 4.350 0.083 0.000 0.192 215 E C 2.303 178.845 176.600 -0.096 0.000 0.991 215 E CA 1.380 57.748 56.400 -0.053 0.000 0.799 215 E CB -0.040 29.646 29.700 -0.023 0.000 0.748 215 E HN 0.471 nan 8.360 nan 0.000 0.449 216 A N 1.205 123.943 122.820 -0.136 0.000 1.883 216 A HA -0.258 4.112 4.320 0.083 0.000 0.217 216 A C 1.886 179.346 177.584 -0.208 0.000 1.186 216 A CA 2.013 53.952 52.037 -0.163 0.000 0.624 216 A CB -0.794 18.096 19.000 -0.184 0.000 0.822 216 A HN 0.302 nan 8.150 nan 0.000 0.444 217 N N 0.309 118.817 118.700 -0.321 0.000 2.188 217 N HA -0.025 4.765 4.740 0.083 0.000 0.184 217 N C 1.751 177.169 175.510 -0.152 0.000 1.018 217 N CA 1.573 54.456 53.050 -0.278 0.000 0.858 217 N CB -0.467 37.798 38.487 -0.369 0.000 0.989 217 N HN 0.481 nan 8.380 nan 0.000 0.426 218 A N 0.684 123.432 122.820 -0.121 0.000 1.930 218 A HA -0.032 4.337 4.320 0.083 0.000 0.217 218 A C 1.961 179.511 177.584 -0.057 0.000 1.175 218 A CA 0.788 52.782 52.037 -0.071 0.000 0.627 218 A CB -0.357 18.613 19.000 -0.051 0.000 0.815 218 A HN 0.104 nan 8.150 nan 0.000 0.443 219 I N -0.400 120.132 120.570 -0.063 0.000 2.252 219 I HA -0.160 4.060 4.170 0.083 0.000 0.245 219 I C 2.539 178.631 176.117 -0.043 0.000 1.102 219 I CA 1.266 62.539 61.300 -0.045 0.000 1.385 219 I CB -1.225 36.749 38.000 -0.044 0.000 1.064 219 I HN 0.360 nan 8.210 nan 0.000 0.414 220 R N 0.242 120.706 120.500 -0.060 0.000 2.080 220 R HA -0.164 4.225 4.340 0.083 0.000 0.236 220 R C 2.321 178.601 176.300 -0.034 0.000 1.137 220 R CA 2.259 58.330 56.100 -0.049 0.000 0.943 220 R CB -0.432 29.825 30.300 -0.072 0.000 0.846 220 R HN 0.323 nan 8.270 nan 0.000 0.431 221 T N 0.535 115.062 114.554 -0.044 0.000 2.746 221 T HA -0.149 4.250 4.350 0.083 0.000 0.267 221 T C 1.808 176.501 174.700 -0.012 0.000 1.039 221 T CA 1.424 63.506 62.100 -0.030 0.000 1.142 221 T CB -0.222 68.622 68.868 -0.039 0.000 0.866 221 T HN 0.404 nan 8.240 nan 0.000 0.444 222 A N 2.273 125.084 122.820 -0.016 0.000 1.898 222 A HA -0.123 4.246 4.320 0.083 0.000 0.216 222 A C 2.249 179.833 177.584 -0.000 0.000 1.181 222 A CA 1.416 53.449 52.037 -0.007 0.000 0.620 222 A CB -0.578 18.415 19.000 -0.011 0.000 0.819 222 A HN 0.375 nan 8.150 nan 0.000 0.442 223 N N 0.330 119.029 118.700 -0.002 0.000 2.166 223 N HA -0.087 4.703 4.740 0.083 0.000 0.186 223 N C 1.962 177.482 175.510 0.016 0.000 1.019 223 N CA 1.527 54.579 53.050 0.004 0.000 0.856 223 N CB -0.509 37.978 38.487 0.000 0.000 0.993 223 N HN 0.418 nan 8.380 nan 0.000 0.426 224 S N 0.148 115.862 115.700 0.023 0.000 2.348 224 S HA -0.087 4.433 4.470 0.083 0.000 0.221 224 S C 1.996 176.623 174.600 0.044 0.000 1.033 224 S CA 1.517 59.745 58.200 0.047 0.000 1.010 224 S CB -0.519 62.723 63.200 0.069 0.000 0.891 224 S HN 0.419 nan 8.310 nan 0.000 0.442 225 T N 2.421 116.995 114.554 0.034 0.000 2.720 225 T HA -0.104 4.296 4.350 0.083 0.000 0.268 225 T C 2.063 176.777 174.700 0.023 0.000 1.037 225 T CA 1.306 63.424 62.100 0.030 0.000 1.144 225 T CB -0.540 68.339 68.868 0.020 0.000 0.864 225 T HN 0.455 nan 8.240 nan 0.000 0.444 226 A N 1.300 124.130 122.820 0.017 0.000 1.933 226 A HA -0.079 4.291 4.320 0.083 0.000 0.218 226 A C 2.317 179.910 177.584 0.016 0.000 1.175 226 A CA 1.650 53.695 52.037 0.014 0.000 0.628 226 A CB -0.535 18.471 19.000 0.010 0.000 0.814 226 A HN 0.387 nan 8.150 nan 0.000 0.444 227 R N -0.688 119.824 120.500 0.020 0.000 2.115 227 R HA -0.111 4.279 4.340 0.083 0.000 0.226 227 R C 2.357 178.668 176.300 0.019 0.000 1.100 227 R CA 1.537 57.649 56.100 0.019 0.000 0.980 227 R CB -0.184 30.129 30.300 0.022 0.000 0.875 227 R HN 0.714 nan 8.270 nan 0.000 0.445 228 Q N -0.030 119.784 119.800 0.023 0.000 2.016 228 Q HA -0.124 4.266 4.340 0.083 0.000 0.200 228 Q C 2.114 178.124 176.000 0.018 0.000 0.978 228 Q CA 1.635 57.450 55.803 0.020 0.000 0.833 228 Q CB -0.075 28.680 28.738 0.028 0.000 0.895 228 Q HN 0.343 nan 8.270 nan 0.000 0.427 229 I N 0.025 120.605 120.570 0.018 0.000 2.163 229 I HA -0.357 3.863 4.170 0.083 0.000 0.243 229 I C 2.764 178.891 176.117 0.016 0.000 1.085 229 I CA 1.228 62.537 61.300 0.015 0.000 1.347 229 I CB -0.324 37.683 38.000 0.012 0.000 1.044 229 I HN 0.062 nan 8.210 nan 0.000 0.408 230 R N 0.798 121.309 120.500 0.018 0.000 2.091 230 R HA -0.157 4.233 4.340 0.083 0.000 0.238 230 R C 2.319 178.637 176.300 0.031 0.000 1.136 230 R CA 1.468 57.581 56.100 0.021 0.000 0.959 230 R CB -1.212 29.101 30.300 0.021 0.000 0.856 230 R HN 0.568 nan 8.270 nan 0.000 0.437 231 A N 0.331 123.171 122.820 0.032 0.000 1.902 231 A HA -0.009 4.361 4.320 0.083 0.000 0.217 231 A C 2.362 179.977 177.584 0.053 0.000 1.181 231 A CA 1.803 53.868 52.037 0.046 0.000 0.623 231 A CB -0.492 18.525 19.000 0.029 0.000 0.818 231 A HN 0.554 nan 8.150 nan 0.000 0.443 232 I N -0.296 120.293 120.570 0.033 0.000 2.315 232 I HA -0.207 4.013 4.170 0.083 0.000 0.248 232 I C 2.405 178.532 176.117 0.015 0.000 1.117 232 I CA 1.167 62.482 61.300 0.025 0.000 1.404 232 I CB -0.329 37.679 38.000 0.015 0.000 1.071 232 I HN 0.331 nan 8.210 nan 0.000 0.419 233 E N 0.822 121.029 120.200 0.012 0.000 2.072 233 E HA -0.175 4.225 4.350 0.083 0.000 0.191 233 E C 2.381 178.971 176.600 -0.015 0.000 0.985 233 E CA 1.161 57.559 56.400 -0.003 0.000 0.801 233 E CB -0.307 29.393 29.700 0.001 0.000 0.750 233 E HN 0.503 nan 8.360 nan 0.000 0.452 234 L N 0.608 121.840 121.223 0.014 0.000 2.017 234 L HA -0.173 4.217 4.340 0.083 0.000 0.208 234 L C 2.598 179.414 176.870 -0.090 0.000 1.073 234 L CA 0.965 55.812 54.840 0.012 0.000 0.745 234 L CB -0.388 41.754 42.059 0.137 0.000 0.894 234 L HN 0.080 nan 8.230 nan 0.000 0.432 235 I N -0.238 120.339 120.570 0.012 0.000 2.226 235 I HA -0.316 3.904 4.170 0.083 0.000 0.245 235 I C 2.691 178.731 176.117 -0.127 0.000 1.100 235 I CA 1.309 62.595 61.300 -0.024 0.000 1.374 235 I CB -0.289 37.773 38.000 0.103 0.000 1.057 235 I HN 0.242 nan 8.210 nan 0.000 0.413 236 K N 0.883 121.237 120.400 -0.076 0.000 2.063 236 K HA -0.249 4.120 4.320 0.083 0.000 0.208 236 K C 2.294 178.825 176.600 -0.115 0.000 1.048 236 K CA 1.954 58.196 56.287 -0.074 0.000 0.928 236 K CB -0.091 32.383 32.500 -0.043 0.000 0.713 236 K HN 0.136 nan 8.250 nan 0.000 0.442 237 E N 0.464 120.581 120.200 -0.139 0.000 2.072 237 E HA -0.124 4.275 4.350 0.083 0.000 0.191 237 E C 1.529 177.990 176.600 -0.232 0.000 0.985 237 E CA 1.622 57.932 56.400 -0.151 0.000 0.801 237 E CB -0.242 29.383 29.700 -0.126 0.000 0.750 237 E HN 0.517 nan 8.360 nan 0.000 0.452 238 N N -0.814 117.632 118.700 -0.423 0.000 2.432 238 N HA 0.098 4.888 4.740 0.083 0.000 0.174 238 N C 1.939 177.158 175.510 -0.485 0.000 1.037 238 N CA 1.507 54.185 53.050 -0.619 0.000 0.892 238 N CB 0.293 37.941 38.487 -1.398 0.000 1.049 238 N HN 0.615 nan 8.380 nan 0.000 0.442 239 M N -2.311 117.053 119.600 -0.394 0.000 2.251 239 M HA 0.389 4.919 4.480 0.083 0.000 0.308 239 M C 0.277 176.529 176.300 -0.080 0.000 0.967 239 M CA -0.002 55.208 55.300 -0.151 0.000 1.103 239 M CB 1.706 34.301 32.600 -0.008 0.000 1.815 239 M HN -0.121 nan 8.290 nan 0.000 0.623 240 G N 2.150 110.894 108.800 -0.093 0.000 2.879 240 G HA2 -0.145 3.865 3.960 0.083 0.000 0.686 240 G HA3 -0.145 3.865 3.960 0.083 0.000 0.686 240 G C -0.203 174.684 174.900 -0.023 0.000 1.115 240 G CA -0.371 44.699 45.100 -0.051 0.000 0.770 240 G HN 0.377 nan 8.290 nan 0.000 0.601 241 L N 1.407 122.620 121.223 -0.017 0.000 2.201 241 L HA -0.042 4.348 4.340 0.083 0.000 0.212 241 L C 2.926 179.797 176.870 0.001 0.000 1.105 241 L CA 1.694 56.532 54.840 -0.002 0.000 0.775 241 L CB -0.334 41.723 42.059 -0.003 0.000 0.913 241 L HN 0.888 nan 8.230 nan 0.000 0.440 242 E N 0.089 120.287 120.200 -0.004 0.000 2.331 242 E HA -0.221 4.179 4.350 0.083 0.000 0.199 242 E C 0.629 177.231 176.600 0.003 0.000 1.008 242 E CA 1.091 57.490 56.400 -0.001 0.000 0.843 242 E CB -0.472 29.225 29.700 -0.005 0.000 0.761 242 E HN 0.551 nan 8.360 nan 0.000 0.507 243 N N 0.679 119.382 118.700 0.006 0.000 2.251 243 N HA 0.201 4.990 4.740 0.083 0.000 0.217 243 N C 0.092 175.615 175.510 0.023 0.000 1.124 243 N CA 0.009 53.067 53.050 0.013 0.000 0.843 243 N CB 0.658 39.154 38.487 0.014 0.000 1.024 243 N HN 0.181 nan 8.380 nan 0.000 0.501 244 L N 1.280 122.515 121.223 0.020 0.000 2.421 244 L HA 0.367 4.756 4.340 0.083 0.000 0.263 244 L C -1.863 175.016 176.870 0.014 0.000 1.122 244 L CA -1.729 53.125 54.840 0.022 0.000 0.804 244 L CB 0.255 42.327 42.059 0.021 0.000 1.150 244 L HN -0.212 nan 8.230 nan 0.000 0.457 245 P HA 0.027 nan 4.420 nan 0.000 0.264 245 P C 0.611 177.915 177.300 0.005 0.000 1.183 245 P CA 0.370 63.474 63.100 0.007 0.000 0.763 245 P CB 0.517 32.219 31.700 0.004 0.000 0.807 246 E N 3.459 123.662 120.200 0.004 0.000 2.108 246 E HA -0.317 4.082 4.350 0.083 0.000 0.203 246 E C 1.389 177.991 176.600 0.003 0.000 1.022 246 E CA 2.224 58.626 56.400 0.004 0.000 0.823 246 E CB -1.449 28.253 29.700 0.003 0.000 0.744 246 E HN 0.762 nan 8.360 nan 0.000 0.456 247 D N 0.204 120.606 120.400 0.003 0.000 2.183 247 D HA -0.076 4.614 4.640 0.083 0.000 0.203 247 D C 2.050 178.351 176.300 0.002 0.000 0.969 247 D CA 1.182 55.183 54.000 0.002 0.000 0.842 247 D CB -0.409 40.392 40.800 0.001 0.000 0.957 247 D HN 0.519 nan 8.370 nan 0.000 0.484 248 L N -0.147 121.076 121.223 0.001 0.000 2.156 248 L HA 0.036 4.426 4.340 0.083 0.000 0.208 248 L C 2.963 179.836 176.870 0.004 0.000 1.095 248 L CA 0.470 55.310 54.840 0.000 0.000 0.770 248 L CB -0.398 41.661 42.059 0.000 0.000 0.914 248 L HN 0.010 nan 8.230 nan 0.000 0.439 249 R N 0.721 121.224 120.500 0.005 0.000 2.081 249 R HA -0.138 4.251 4.340 0.083 0.000 0.235 249 R C 2.452 178.754 176.300 0.005 0.000 1.131 249 R CA 1.320 57.423 56.100 0.006 0.000 0.960 249 R CB -0.022 30.282 30.300 0.005 0.000 0.856 249 R HN 0.261 nan 8.270 nan 0.000 0.436 250 R N -0.199 120.303 120.500 0.005 0.000 2.092 250 R HA -0.063 4.327 4.340 0.083 0.000 0.231 250 R C 2.268 178.571 176.300 0.006 0.000 1.119 250 R CA 1.388 57.491 56.100 0.005 0.000 0.970 250 R CB -0.209 30.094 30.300 0.005 0.000 0.864 250 R HN 0.124 nan 8.270 nan 0.000 0.440 251 V N 1.029 120.947 119.914 0.006 0.000 2.358 251 V HA -0.210 3.960 4.120 0.083 0.000 0.246 251 V C 2.447 178.546 176.094 0.008 0.000 1.047 251 V CA 1.901 64.206 62.300 0.008 0.000 1.035 251 V CB -0.609 31.218 31.823 0.005 0.000 0.658 251 V HN 0.380 nan 8.190 nan 0.000 0.452 252 A N -0.191 122.634 122.820 0.007 0.000 1.902 252 A HA -0.139 4.230 4.320 0.083 0.000 0.217 252 A C 2.220 179.808 177.584 0.007 0.000 1.181 252 A CA 1.701 53.742 52.037 0.008 0.000 0.623 252 A CB -0.500 18.505 19.000 0.009 0.000 0.818 252 A HN 0.486 nan 8.150 nan 0.000 0.443 253 L N -0.703 120.523 121.223 0.005 0.000 2.017 253 L HA -0.159 4.231 4.340 0.083 0.000 0.208 253 L C 2.556 179.429 176.870 0.005 0.000 1.073 253 L CA 1.164 56.006 54.840 0.004 0.000 0.745 253 L CB -0.615 41.446 42.059 0.003 0.000 0.894 253 L HN 0.243 nan 8.230 nan 0.000 0.432 254 V N -0.046 119.872 119.914 0.007 0.000 2.343 254 V HA -0.289 3.880 4.120 0.083 0.000 0.247 254 V C 2.700 178.800 176.094 0.010 0.000 1.051 254 V CA 1.930 64.236 62.300 0.009 0.000 1.036 254 V CB -0.558 31.271 31.823 0.010 0.000 0.654 254 V HN 0.429 nan 8.190 nan 0.000 0.451 255 R N 0.068 120.575 120.500 0.012 0.000 2.073 255 R HA -0.155 4.235 4.340 0.083 0.000 0.234 255 R C 2.014 178.320 176.300 0.011 0.000 1.134 255 R CA 1.845 57.954 56.100 0.014 0.000 0.952 255 R CB -0.804 29.506 30.300 0.017 0.000 0.850 255 R HN 0.389 nan 8.270 nan 0.000 0.433 256 L N 0.549 121.777 121.223 0.008 0.000 2.141 256 L HA 0.007 4.397 4.340 0.083 0.000 0.209 256 L C 1.982 178.855 176.870 0.005 0.000 1.094 256 L CA 1.743 56.587 54.840 0.006 0.000 0.763 256 L CB -0.209 41.852 42.059 0.003 0.000 0.908 256 L HN 0.158 nan 8.230 nan 0.000 0.437 257 R N -0.753 119.750 120.500 0.005 0.000 2.240 257 R HA 0.127 4.516 4.340 0.083 0.000 0.203 257 R C -0.010 176.293 176.300 0.005 0.000 1.011 257 R CA 0.455 56.557 56.100 0.004 0.000 1.007 257 R CB -0.004 30.298 30.300 0.003 0.000 0.911 257 R HN 0.381 nan 8.270 nan 0.000 0.468 258 N N 1.059 119.763 118.700 0.007 0.000 2.790 258 N HA 0.113 4.903 4.740 0.083 0.000 0.256 258 N C -0.330 175.185 175.510 0.009 0.000 1.409 258 N CA -0.112 52.942 53.050 0.007 0.000 0.799 258 N CB 1.431 39.923 38.487 0.008 0.000 1.170 258 N HN 0.052 nan 8.380 nan 0.000 0.507 259 K N 0.325 120.730 120.400 0.008 0.000 2.418 259 K HA 0.031 4.400 4.320 0.083 0.000 0.195 259 K C 0.714 177.319 176.600 0.008 0.000 1.035 259 K CA 0.738 57.031 56.287 0.009 0.000 1.003 259 K CB 0.565 33.070 32.500 0.007 0.000 0.793 259 K HN 0.368 nan 8.250 nan 0.000 0.494 260 E N 0.610 120.814 120.200 0.007 0.000 2.481 260 E HA 0.148 4.547 4.350 0.083 0.000 0.198 260 E C -0.111 176.492 176.600 0.006 0.000 1.027 260 E CA -0.204 56.199 56.400 0.005 0.000 0.900 260 E CB 0.443 30.145 29.700 0.004 0.000 0.993 260 E HN 0.139 nan 8.360 nan 0.000 0.482 261 L N 1.784 123.012 121.223 0.008 0.000 2.395 261 L HA 0.171 4.561 4.340 0.083 0.000 0.269 261 L C 0.844 177.720 176.870 0.010 0.000 1.133 261 L CA -0.580 54.265 54.840 0.008 0.000 0.812 261 L CB 0.946 43.011 42.059 0.010 0.000 1.125 261 L HN 0.062 nan 8.230 nan 0.000 0.452 262 S N 1.710 117.414 115.700 0.007 0.000 2.589 262 S HA 0.179 4.699 4.470 0.083 0.000 0.265 262 S C 1.147 175.755 174.600 0.014 0.000 1.342 262 S CA -0.695 57.509 58.200 0.006 0.000 1.005 262 S CB 0.777 63.977 63.200 -0.001 0.000 0.909 262 S HN 0.558 nan 8.310 nan 0.000 0.555 263 L N 0.264 121.498 121.223 0.017 0.000 2.079 263 L HA -0.123 4.266 4.340 0.083 0.000 0.210 263 L C 2.990 179.876 176.870 0.026 0.000 1.081 263 L CA 1.746 56.607 54.840 0.035 0.000 0.752 263 L CB -0.607 41.481 42.059 0.048 0.000 0.896 263 L HN 0.766 nan 8.230 nan 0.000 0.433 264 R N 0.560 121.067 120.500 0.011 0.000 2.083 264 R HA -0.238 4.152 4.340 0.083 0.000 0.237 264 R C 2.194 178.501 176.300 0.012 0.000 1.137 264 R CA 1.760 57.866 56.100 0.009 0.000 0.951 264 R CB -0.190 30.110 30.300 0.001 0.000 0.851 264 R HN 0.164 nan 8.270 nan 0.000 0.434 265 E N -0.035 120.171 120.200 0.010 0.000 2.107 265 E HA -0.050 4.350 4.350 0.083 0.000 0.191 265 E C 1.887 178.495 176.600 0.013 0.000 0.982 265 E CA 1.006 57.412 56.400 0.010 0.000 0.809 265 E CB -0.159 29.546 29.700 0.008 0.000 0.756 265 E HN 0.367 nan 8.360 nan 0.000 0.459 266 L N -0.531 120.702 121.223 0.017 0.000 2.042 266 L HA -0.146 4.244 4.340 0.083 0.000 0.210 266 L C 2.338 179.220 176.870 0.020 0.000 1.076 266 L CA 1.413 56.265 54.840 0.019 0.000 0.749 266 L CB -0.804 41.270 42.059 0.026 0.000 0.893 266 L HN 0.322 nan 8.230 nan 0.000 0.432 267 G N -0.405 108.409 108.800 0.023 0.000 2.418 267 G HA2 -0.297 3.712 3.960 0.083 0.000 0.217 267 G HA3 -0.297 3.712 3.960 0.083 0.000 0.217 267 G C 1.670 176.580 174.900 0.017 0.000 1.158 267 G CA 0.692 45.806 45.100 0.023 0.000 0.771 267 G HN 0.259 nan 8.290 nan 0.000 0.545 268 K N 0.480 120.889 120.400 0.014 0.000 2.113 268 K HA -0.113 4.257 4.320 0.083 0.000 0.208 268 K C 2.375 178.981 176.600 0.009 0.000 1.047 268 K CA 1.309 57.602 56.287 0.010 0.000 0.928 268 K CB -0.118 32.387 32.500 0.008 0.000 0.716 268 K HN 0.227 nan 8.250 nan 0.000 0.446 269 K N -0.040 120.366 120.400 0.010 0.000 2.362 269 K HA -0.056 4.314 4.320 0.083 0.000 0.200 269 K C 1.060 177.665 176.600 0.009 0.000 1.046 269 K CA 0.694 56.986 56.287 0.009 0.000 0.952 269 K CB 0.193 32.698 32.500 0.009 0.000 0.753 269 K HN 0.191 nan 8.250 nan 0.000 0.466 270 L N 0.415 121.644 121.223 0.010 0.000 3.122 270 L HA 0.177 4.567 4.340 0.083 0.000 0.274 270 L C -0.458 176.417 176.870 0.010 0.000 1.222 270 L CA -0.384 54.462 54.840 0.010 0.000 1.028 270 L CB 0.201 42.267 42.059 0.011 0.000 1.386 270 L HN 0.094 nan 8.230 nan 0.000 0.578 271 N N 1.424 120.129 118.700 0.009 0.000 2.721 271 N HA -0.175 4.614 4.740 0.083 0.000 0.249 271 N C -0.690 174.827 175.510 0.011 0.000 1.072 271 N CA 1.040 54.096 53.050 0.009 0.000 0.710 271 N CB -1.103 37.388 38.487 0.007 0.000 0.993 271 N HN 0.348 nan 8.380 nan 0.000 0.547 272 L N -0.290 120.942 121.223 0.014 0.000 2.342 272 L HA 0.480 4.870 4.340 0.083 0.000 0.271 272 L C 1.236 178.119 176.870 0.021 0.000 1.008 272 L CA -0.872 53.979 54.840 0.018 0.000 0.818 272 L CB 1.833 43.904 42.059 0.021 0.000 1.296 272 L HN 0.132 nan 8.230 nan 0.000 0.427 273 T N -2.323 112.245 114.554 0.023 0.000 2.788 273 T HA 0.108 4.508 4.350 0.083 0.000 0.287 273 T C 0.957 175.678 174.700 0.035 0.000 1.007 273 T CA -0.502 61.612 62.100 0.024 0.000 1.005 273 T CB 1.271 70.152 68.868 0.022 0.000 1.012 273 T HN 0.740 nan 8.240 nan 0.000 0.530 274 K N 0.509 120.927 120.400 0.030 0.000 2.063 274 K HA -0.182 4.188 4.320 0.083 0.000 0.208 274 K C 2.388 179.033 176.600 0.075 0.000 1.048 274 K CA 1.954 58.263 56.287 0.037 0.000 0.928 274 K CB -0.596 31.907 32.500 0.004 0.000 0.713 274 K HN 0.724 nan 8.250 nan 0.000 0.442 275 S N 0.164 115.903 115.700 0.066 0.000 2.383 275 S HA -0.176 4.344 4.470 0.083 0.000 0.227 275 S C 2.015 176.696 174.600 0.135 0.000 1.026 275 S CA 0.951 59.218 58.200 0.112 0.000 0.981 275 S CB -0.323 62.918 63.200 0.070 0.000 0.818 275 S HN 0.458 nan 8.310 nan 0.000 0.472 276 Q N 0.539 120.387 119.800 0.081 0.000 2.050 276 Q HA 0.073 4.462 4.340 0.083 0.000 0.202 276 Q C 2.250 178.285 176.000 0.058 0.000 0.980 276 Q CA 1.596 57.434 55.803 0.058 0.000 0.840 276 Q CB -0.338 28.422 28.738 0.037 0.000 0.898 276 Q HN 0.611 nan 8.270 nan 0.000 0.424 277 I N -0.175 120.438 120.570 0.072 0.000 2.546 277 I HA -0.256 3.963 4.170 0.083 0.000 0.255 277 I C 2.030 178.201 176.117 0.090 0.000 1.163 277 I CA 0.744 62.083 61.300 0.065 0.000 1.457 277 I CB 0.080 38.117 38.000 0.061 0.000 1.092 277 I HN 0.216 nan 8.210 nan 0.000 0.434 278 Y N 0.955 121.257 120.300 0.002 0.000 2.263 278 Y HA -0.236 4.364 4.550 0.083 0.000 0.292 278 Y C 2.778 178.679 175.900 0.001 0.000 1.130 278 Y CA 1.524 59.625 58.100 0.001 0.000 1.179 278 Y CB -0.500 37.961 38.460 0.001 0.000 0.998 278 Y HN 0.310 nan 8.280 nan 0.000 0.532 279 S N -0.256 115.395 115.700 -0.082 0.000 2.382 279 S HA -0.208 4.312 4.470 0.083 0.000 0.228 279 S C 1.952 176.463 174.600 -0.148 0.000 1.027 279 S CA 1.444 59.557 58.200 -0.145 0.000 0.991 279 S CB -0.467 62.718 63.200 -0.025 0.000 0.823 279 S HN 0.517 nan 8.310 nan 0.000 0.469 280 K N 0.789 121.138 120.400 -0.086 0.000 2.097 280 K HA 0.158 4.528 4.320 0.083 0.000 0.205 280 K C 2.144 178.693 176.600 -0.085 0.000 1.050 280 K CA 1.284 57.532 56.287 -0.064 0.000 0.938 280 K CB -0.421 32.064 32.500 -0.026 0.000 0.718 280 K HN 0.355 nan 8.250 nan 0.000 0.442 281 L N 0.872 122.029 121.223 -0.112 0.000 2.083 281 L HA -0.236 4.153 4.340 0.083 0.000 0.209 281 L C 2.443 179.212 176.870 -0.167 0.000 1.083 281 L CA 1.206 55.978 54.840 -0.112 0.000 0.752 281 L CB -0.295 41.715 42.059 -0.081 0.000 0.899 281 L HN -0.025 nan 8.230 nan 0.000 0.433 282 K N -0.496 119.730 120.400 -0.290 0.000 2.057 282 K HA -0.104 4.266 4.320 0.083 0.000 0.207 282 K C 2.102 178.618 176.600 -0.141 0.000 1.049 282 K CA 1.073 57.204 56.287 -0.260 0.000 0.931 282 K CB -0.499 31.789 32.500 -0.353 0.000 0.714 282 K HN 0.407 nan 8.250 nan 0.000 0.440 283 R N -0.071 120.359 120.500 -0.117 0.000 2.081 283 R HA 0.055 4.445 4.340 0.083 0.000 0.235 283 R C 2.449 178.717 176.300 -0.052 0.000 1.131 283 R CA 1.755 57.812 56.100 -0.072 0.000 0.960 283 R CB -0.580 29.686 30.300 -0.056 0.000 0.856 283 R HN 0.318 nan 8.270 nan 0.000 0.436 284 I N 0.694 121.235 120.570 -0.047 0.000 2.226 284 I HA -0.294 3.925 4.170 0.083 0.000 0.245 284 I C 2.297 178.405 176.117 -0.015 0.000 1.100 284 I CA 1.376 62.664 61.300 -0.019 0.000 1.374 284 I CB -0.213 37.779 38.000 -0.013 0.000 1.057 284 I HN 0.132 nan 8.210 nan 0.000 0.413 285 I N 0.678 121.227 120.570 -0.035 0.000 2.226 285 I HA -0.305 3.915 4.170 0.083 0.000 0.245 285 I C 2.590 178.686 176.117 -0.036 0.000 1.100 285 I CA 1.208 62.492 61.300 -0.028 0.000 1.374 285 I CB -0.324 37.651 38.000 -0.040 0.000 1.057 285 I HN 0.173 nan 8.210 nan 0.000 0.413 286 K N 1.911 122.280 120.400 -0.051 0.000 2.063 286 K HA -0.159 4.211 4.320 0.083 0.000 0.208 286 K C 1.808 178.365 176.600 -0.072 0.000 1.048 286 K CA 1.813 58.065 56.287 -0.058 0.000 0.928 286 K CB -0.497 31.968 32.500 -0.058 0.000 0.713 286 K HN 0.287 nan 8.250 nan 0.000 0.442 287 I N 0.482 121.016 120.570 -0.059 0.000 2.315 287 I HA -0.195 4.025 4.170 0.083 0.000 0.248 287 I C 2.114 178.159 176.117 -0.120 0.000 1.117 287 I CA 1.163 62.418 61.300 -0.075 0.000 1.404 287 I CB -0.334 37.660 38.000 -0.011 0.000 1.071 287 I HN 0.285 nan 8.210 nan 0.000 0.419 288 A N 0.012 122.817 122.820 -0.026 0.000 2.168 288 A HA -0.134 4.236 4.320 0.083 0.000 0.215 288 A C 2.062 179.617 177.584 -0.048 0.000 1.152 288 A CA 0.930 52.995 52.037 0.048 0.000 0.716 288 A CB -0.488 18.575 19.000 0.104 0.000 0.794 288 A HN 0.420 nan 8.150 nan 0.000 0.465 289 E N -0.391 119.745 120.200 -0.106 0.000 2.204 289 E HA -0.189 4.210 4.350 0.083 0.000 0.195 289 E C 2.059 178.552 176.600 -0.178 0.000 0.990 289 E CA 0.671 57.009 56.400 -0.103 0.000 0.821 289 E CB -0.134 29.514 29.700 -0.086 0.000 0.750 289 E HN 0.578 nan 8.360 nan 0.000 0.477 290 R N -0.197 120.087 120.500 -0.361 0.000 2.159 290 R HA -0.222 4.168 4.340 0.083 0.000 0.249 290 R C 1.549 177.597 176.300 -0.421 0.000 1.136 290 R CA 2.104 57.857 56.100 -0.578 0.000 0.951 290 R CB -0.148 29.385 30.300 -1.279 0.000 0.876 290 R HN 0.168 nan 8.270 nan 0.000 0.440 291 F N -2.046 117.900 119.950 -0.007 0.000 2.678 291 F HA 0.390 4.967 4.527 0.083 0.000 0.291 291 F C 1.031 176.828 175.800 -0.005 0.000 1.123 291 F CA 0.511 58.508 58.000 -0.006 0.000 1.395 291 F CB 0.786 39.782 39.000 -0.006 0.000 1.121 291 F HN 0.173 nan 8.300 nan 0.000 0.592 292 G N -0.709 108.170 108.800 0.130 0.000 2.342 292 G HA2 0.232 4.242 3.960 0.083 0.000 0.297 292 G HA3 0.232 4.242 3.960 0.083 0.000 0.297 292 G C -2.020 172.906 174.900 0.043 0.000 1.313 292 G CA -1.009 44.139 45.100 0.080 0.000 0.830 292 G HN -0.129 nan 8.290 nan 0.000 0.506 293 D N -0.294 120.125 120.400 0.032 0.000 2.371 293 D HA 0.439 5.129 4.640 0.083 0.000 0.256 293 D C 0.615 176.927 176.300 0.021 0.000 1.193 293 D CA 0.821 54.832 54.000 0.019 0.000 0.881 293 D CB 1.081 41.890 40.800 0.015 0.000 1.143 293 D HN 1.024 nan 8.370 nan 0.000 0.473 294 V N 0.000 119.922 119.914 0.014 0.000 2.409 294 V HA 0.000 4.170 4.120 0.083 0.000 0.244 294 V CA 0.000 62.308 62.300 0.014 0.000 1.235 294 V CB 0.000 31.835 31.823 0.020 0.000 1.184 294 V HN 0.000 nan 8.190 nan 0.000 0.556