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 1dxd_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.288 176.300 -0.020 0.000 1.140 0 M CA 0.000 nan 55.300 nan 0.000 0.988 0 M CB 0.000 nan 32.600 nan 0.000 1.302 1 V N 2.086 121.990 119.914 -0.017 0.000 2.488 1 V HA 0.663 4.782 4.120 -0.001 0.000 0.277 1 V C -0.375 175.692 176.094 -0.043 0.000 1.046 1 V CA -0.457 61.841 62.300 -0.003 0.000 0.986 1 V CB 0.602 32.432 31.823 0.011 0.000 0.989 1 V HN 0.922 nan 8.190 nan 0.000 0.475 2 L N 6.520 127.694 121.223 -0.081 0.000 2.395 2 L HA 0.412 4.752 4.340 -0.001 0.000 0.269 2 L C 0.795 177.589 176.870 -0.128 0.000 1.133 2 L CA 0.767 55.429 54.840 -0.296 0.000 0.812 2 L CB 1.557 43.020 42.059 -0.994 0.000 1.125 2 L HN 0.882 nan 8.230 nan 0.000 0.452 3 S N 0.530 116.150 115.700 -0.133 0.000 2.614 3 S HA 0.160 4.629 4.470 -0.001 0.000 0.265 3 S C 0.975 175.627 174.600 0.087 0.000 1.303 3 S CA -0.350 57.849 58.200 -0.001 0.000 1.000 3 S CB 1.012 64.201 63.200 -0.018 0.000 0.935 3 S HN 0.634 nan 8.310 nan 0.000 0.551 4 E N 1.956 122.262 120.200 0.176 0.000 2.097 4 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 4 E C 2.056 178.758 176.600 0.171 0.000 1.000 4 E CA 2.072 58.615 56.400 0.238 0.000 0.804 4 E CB -1.208 28.585 29.700 0.156 0.000 0.740 4 E HN 0.864 nan 8.360 nan 0.000 0.454 5 G N 0.144 108.992 108.800 0.080 0.000 2.440 5 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 5 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 5 G C 1.469 176.382 174.900 0.022 0.000 1.154 5 G CA 0.962 46.088 45.100 0.043 0.000 0.767 5 G HN 0.389 nan 8.290 nan 0.000 0.552 6 E N -0.372 119.800 120.200 -0.046 0.000 2.051 6 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 6 E C 2.228 178.765 176.600 -0.105 0.000 0.991 6 E CA 0.877 57.192 56.400 -0.142 0.000 0.799 6 E CB -0.220 29.309 29.700 -0.284 0.000 0.748 6 E HN 0.724 nan 8.360 nan 0.000 0.449 7 W N 1.248 122.568 121.300 0.034 0.000 2.338 7 W HA -0.201 4.458 4.660 -0.001 0.000 0.304 7 W C 2.576 179.143 176.519 0.081 0.000 1.212 7 W CA 0.310 57.682 57.345 0.044 0.000 1.264 7 W CB -0.047 29.434 29.460 0.034 0.000 1.142 7 W HN 0.067 nan 8.180 nan 0.000 0.512 8 Q N 0.274 120.262 119.800 0.312 0.000 2.170 8 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 8 Q C 2.197 178.379 176.000 0.304 0.000 0.976 8 Q CA 1.296 57.286 55.803 0.313 0.000 0.858 8 Q CB -0.914 27.952 28.738 0.214 0.000 0.907 8 Q HN 0.473 nan 8.270 nan 0.000 0.433 9 L N -0.367 120.951 121.223 0.159 0.000 2.093 9 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 9 L C 2.392 179.391 176.870 0.214 0.000 1.085 9 L CA 0.619 55.539 54.840 0.133 0.000 0.755 9 L CB -0.511 41.570 42.059 0.037 0.000 0.904 9 L HN 0.021 nan 8.230 nan 0.000 0.435 10 V N 0.268 120.310 119.914 0.213 0.000 2.261 10 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 10 V C 2.351 178.625 176.094 0.299 0.000 1.047 10 V CA 1.794 64.247 62.300 0.255 0.000 1.015 10 V CB -0.390 31.578 31.823 0.241 0.000 0.642 10 V HN 0.355 nan 8.190 nan 0.000 0.446 11 L N -1.156 120.241 121.223 0.290 0.000 2.156 11 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 11 L C 2.559 179.515 176.870 0.144 0.000 1.095 11 L CA 1.254 56.223 54.840 0.214 0.000 0.770 11 L CB -0.794 41.350 42.059 0.141 0.000 0.914 11 L HN 0.441 nan 8.230 nan 0.000 0.439 12 H N -1.272 117.879 119.070 0.135 0.000 2.423 12 H HA -0.103 4.453 4.556 -0.001 0.000 0.297 12 H C 2.309 177.671 175.328 0.056 0.000 1.075 12 H CA 1.530 57.629 56.048 0.085 0.000 1.342 12 H CB 0.382 30.187 29.762 0.071 0.000 1.395 12 H HN 0.167 nan 8.280 nan 0.000 0.530 13 V N 0.370 120.406 119.914 0.204 0.000 2.591 13 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 13 V C 2.085 178.143 176.094 -0.060 0.000 1.053 13 V CA 0.849 63.188 62.300 0.064 0.000 1.068 13 V CB -0.393 31.551 31.823 0.201 0.000 0.689 13 V HN 0.529 nan 8.190 nan 0.000 0.462 14 W N 0.494 121.739 121.300 -0.091 0.000 2.374 14 W HA -0.175 4.485 4.660 -0.001 0.000 0.288 14 W C 2.312 178.720 176.519 -0.184 0.000 1.218 14 W CA 1.568 58.829 57.345 -0.140 0.000 1.245 14 W CB -0.239 29.177 29.460 -0.073 0.000 1.126 14 W HN 0.416 nan 8.180 nan 0.000 0.545 15 A N 0.678 123.456 122.820 -0.070 0.000 1.978 15 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 15 A C 1.948 179.381 177.584 -0.251 0.000 1.170 15 A CA 1.669 53.620 52.037 -0.144 0.000 0.636 15 A CB -0.507 18.417 19.000 -0.126 0.000 0.810 15 A HN 0.084 nan 8.150 nan 0.000 0.448 16 K N -0.413 119.772 120.400 -0.358 0.000 2.116 16 K HA 0.046 4.365 4.320 -0.001 0.000 0.203 16 K C 1.953 178.206 176.600 -0.579 0.000 1.052 16 K CA 1.083 57.101 56.287 -0.449 0.000 0.952 16 K CB -1.095 30.977 32.500 -0.713 0.000 0.729 16 K HN 0.333 nan 8.250 nan 0.000 0.446 17 V N 2.259 121.626 119.914 -0.912 0.000 2.324 17 V HA -0.239 3.881 4.120 -0.001 0.000 0.250 17 V C 1.916 177.472 176.094 -0.897 0.000 1.060 17 V CA 1.848 63.303 62.300 -1.409 0.000 1.042 17 V CB -0.510 30.299 31.823 -1.690 0.000 0.650 17 V HN 0.397 nan 8.190 nan 0.000 0.450 18 E N -0.074 119.755 120.200 -0.618 0.000 2.472 18 E HA -0.046 4.303 4.350 -0.001 0.000 0.200 18 E C 2.161 178.648 176.600 -0.189 0.000 1.046 18 E CA 0.703 56.905 56.400 -0.330 0.000 0.871 18 E CB -0.217 29.360 29.700 -0.205 0.000 0.806 18 E HN 0.638 nan 8.360 nan 0.000 0.533 19 A N 1.515 124.231 122.820 -0.173 0.000 1.972 19 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 19 A C 1.089 178.658 177.584 -0.024 0.000 1.169 19 A CA 1.329 53.326 52.037 -0.066 0.000 0.635 19 A CB 0.240 19.229 19.000 -0.018 0.000 0.810 19 A HN 0.157 nan 8.150 nan 0.000 0.446 20 D N -1.947 118.446 120.400 -0.012 0.000 2.752 20 D HA 0.161 4.800 4.640 -0.001 0.000 0.242 20 D C 0.346 176.702 176.300 0.094 0.000 1.295 20 D CA 0.009 54.044 54.000 0.058 0.000 0.846 20 D CB 0.302 41.161 40.800 0.099 0.000 1.454 20 D HN -0.096 nan 8.370 nan 0.000 0.535 21 V N 2.538 122.434 119.914 -0.031 0.000 2.407 21 V HA -0.104 4.016 4.120 -0.001 0.000 0.248 21 V C 2.161 178.266 176.094 0.018 0.000 1.055 21 V CA 2.627 64.886 62.300 -0.069 0.000 1.049 21 V CB -0.281 31.488 31.823 -0.091 0.000 0.662 21 V HN 0.550 nan 8.190 nan 0.000 0.455 22 A N 0.020 122.855 122.820 0.024 0.000 1.902 22 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 22 A C 2.367 179.961 177.584 0.016 0.000 1.181 22 A CA 1.983 54.033 52.037 0.023 0.000 0.623 22 A CB -1.407 17.604 19.000 0.018 0.000 0.818 22 A HN 0.641 nan 8.150 nan 0.000 0.443 23 G N -1.491 107.318 108.800 0.015 0.000 2.408 23 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 23 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 23 G C 1.365 176.206 174.900 -0.097 0.000 1.150 23 G CA 1.251 46.322 45.100 -0.049 0.000 0.776 23 G HN 0.689 nan 8.290 nan 0.000 0.542 24 H N 0.155 119.165 119.070 -0.100 0.000 2.389 24 H HA 0.049 4.604 4.556 -0.001 0.000 0.299 24 H C 2.811 178.063 175.328 -0.126 0.000 1.081 24 H CA 1.262 57.234 56.048 -0.126 0.000 1.345 24 H CB -0.309 29.339 29.762 -0.191 0.000 1.393 24 H HN 0.343 nan 8.280 nan 0.000 0.520 25 G N 0.168 108.973 108.800 0.009 0.000 2.418 25 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 25 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 25 G C 1.455 176.324 174.900 -0.050 0.000 1.158 25 G CA 0.707 45.769 45.100 -0.064 0.000 0.771 25 G HN 0.410 nan 8.290 nan 0.000 0.545 26 Q N 0.061 119.854 119.800 -0.011 0.000 2.050 26 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 26 Q C 2.257 178.235 176.000 -0.037 0.000 0.980 26 Q CA 1.450 57.251 55.803 -0.003 0.000 0.840 26 Q CB -0.125 28.596 28.738 -0.028 0.000 0.898 26 Q HN 0.322 nan 8.270 nan 0.000 0.424 27 D N 0.488 120.843 120.400 -0.074 0.000 2.144 27 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 27 D C 1.790 178.041 176.300 -0.082 0.000 0.984 27 D CA 0.933 54.883 54.000 -0.083 0.000 0.834 27 D CB -0.104 40.626 40.800 -0.117 0.000 0.955 27 D HN 0.234 nan 8.370 nan 0.000 0.465 28 I N -0.166 120.342 120.570 -0.104 0.000 2.202 28 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 28 I C 2.058 178.041 176.117 -0.224 0.000 1.091 28 I CA 0.838 62.052 61.300 -0.144 0.000 1.368 28 I CB -0.174 37.729 38.000 -0.162 0.000 1.058 28 I HN -0.020 nan 8.210 nan 0.000 0.410 29 Y N 0.832 120.940 120.300 -0.319 0.000 2.145 29 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 29 Y C 2.417 177.937 175.900 -0.632 0.000 1.145 29 Y CA 1.401 59.108 58.100 -0.654 0.000 1.148 29 Y CB -0.608 37.493 38.460 -0.598 0.000 0.981 29 Y HN 0.074 nan 8.280 nan 0.000 0.507 30 I N -0.654 119.846 120.570 -0.116 0.000 2.208 30 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 30 I C 2.578 178.651 176.117 -0.073 0.000 1.097 30 I CA 1.492 62.762 61.300 -0.050 0.000 1.363 30 I CB -0.266 37.717 38.000 -0.027 0.000 1.051 30 I HN 0.039 nan 8.210 nan 0.000 0.413 31 R N 1.258 121.697 120.500 -0.101 0.000 2.073 31 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 31 R C 2.153 178.388 176.300 -0.108 0.000 1.134 31 R CA 1.678 57.714 56.100 -0.105 0.000 0.952 31 R CB -0.861 29.387 30.300 -0.086 0.000 0.850 31 R HN 0.267 nan 8.270 nan 0.000 0.433 32 L N -0.263 120.875 121.223 -0.142 0.000 2.012 32 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 32 L C 1.831 178.714 176.870 0.022 0.000 1.073 32 L CA 1.848 56.642 54.840 -0.076 0.000 0.748 32 L CB -0.707 41.240 42.059 -0.186 0.000 0.891 32 L HN 0.162 nan 8.230 nan 0.000 0.431 33 F N -0.105 119.857 119.950 0.020 0.000 2.234 33 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 33 F C 2.295 178.051 175.800 -0.074 0.000 1.087 33 F CA 0.965 58.952 58.000 -0.021 0.000 1.340 33 F CB -1.018 37.955 39.000 -0.045 0.000 1.031 33 F HN 0.092 nan 8.300 nan 0.000 0.500 34 K N 0.033 120.475 120.400 0.071 0.000 2.062 34 K HA -0.012 4.308 4.320 -0.001 0.000 0.205 34 K C 2.236 178.751 176.600 -0.142 0.000 1.051 34 K CA 1.197 57.464 56.287 -0.034 0.000 0.941 34 K CB -0.694 31.775 32.500 -0.051 0.000 0.719 34 K HN -0.008 nan 8.250 nan 0.000 0.440 35 S N -0.172 115.388 115.700 -0.234 0.000 2.406 35 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 35 S C 0.160 174.243 174.600 -0.863 0.000 1.020 35 S CA 0.750 58.637 58.200 -0.521 0.000 0.965 35 S CB -0.093 62.772 63.200 -0.558 0.000 0.798 35 S HN 0.308 nan 8.310 nan 0.000 0.488 36 H N -0.354 118.585 119.070 -0.218 0.000 2.488 36 H HA 0.254 4.810 4.556 -0.001 0.000 0.237 36 H C -2.418 172.843 175.328 -0.112 0.000 1.395 36 H CA -1.670 54.188 56.048 -0.317 0.000 1.491 36 H CB 0.877 30.209 29.762 -0.717 0.000 1.567 36 H HN 0.132 nan 8.280 nan 0.000 0.508 37 P HA -0.203 nan 4.420 nan 0.000 0.218 37 P C 1.744 179.070 177.300 0.043 0.000 1.146 37 P CA 1.169 64.287 63.100 0.030 0.000 0.813 37 P CB 0.427 32.123 31.700 -0.007 0.000 0.778 38 E N 0.013 120.244 120.200 0.050 0.000 2.204 38 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 38 E C 1.481 178.121 176.600 0.067 0.000 0.990 38 E CA 2.070 58.523 56.400 0.088 0.000 0.821 38 E CB -1.722 28.075 29.700 0.162 0.000 0.750 38 E HN 0.336 nan 8.360 nan 0.000 0.477 39 T N -0.217 114.324 114.554 -0.021 0.000 2.833 39 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 39 T C 1.967 176.880 174.700 0.354 0.000 1.054 39 T CA 1.021 63.149 62.100 0.046 0.000 1.135 39 T CB -0.403 68.543 68.868 0.131 0.000 0.869 39 T HN 0.135 nan 8.240 nan 0.000 0.466 40 L N 1.317 122.637 121.223 0.163 0.000 2.191 40 L HA 0.048 4.387 4.340 -0.001 0.000 0.212 40 L C 2.253 179.163 176.870 0.067 0.000 1.103 40 L CA 1.625 56.355 54.840 -0.183 0.000 0.769 40 L CB -0.752 40.942 42.059 -0.608 0.000 0.908 40 L HN 0.119 nan 8.230 nan 0.000 0.438 41 E N -0.238 120.022 120.200 0.101 0.000 2.338 41 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 41 E C 1.824 178.502 176.600 0.129 0.000 1.007 41 E CA 0.457 56.920 56.400 0.105 0.000 0.849 41 E CB -0.142 29.622 29.700 0.107 0.000 0.774 41 E HN 0.443 nan 8.360 nan 0.000 0.506 42 K N -0.109 120.389 120.400 0.163 0.000 2.432 42 K HA 0.033 4.353 4.320 -0.001 0.000 0.196 42 K C 0.129 176.642 176.600 -0.144 0.000 1.038 42 K CA 0.106 56.406 56.287 0.021 0.000 0.986 42 K CB -0.048 32.454 32.500 0.004 0.000 0.782 42 K HN 0.080 nan 8.250 nan 0.000 0.485 43 F N 1.844 121.848 119.950 0.090 0.000 2.334 43 F HA 0.122 4.648 4.527 -0.001 0.000 0.365 43 F C 1.149 176.942 175.800 -0.012 0.000 1.124 43 F CA -0.586 57.462 58.000 0.080 0.000 1.166 43 F CB 0.847 39.975 39.000 0.214 0.000 1.355 43 F HN -0.131 nan 8.300 nan 0.000 0.532 44 D N 1.541 121.976 120.400 0.058 0.000 2.182 44 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 44 D C 2.005 178.268 176.300 -0.061 0.000 0.986 44 D CA 1.332 55.334 54.000 0.003 0.000 0.847 44 D CB 0.093 40.880 40.800 -0.022 0.000 0.942 44 D HN 0.520 nan 8.370 nan 0.000 0.467 45 R N -0.800 119.563 120.500 -0.229 0.000 2.240 45 R HA 0.034 4.373 4.340 -0.001 0.000 0.203 45 R C 0.925 176.916 176.300 -0.515 0.000 1.011 45 R CA 0.448 56.247 56.100 -0.502 0.000 1.007 45 R CB 0.163 29.910 30.300 -0.922 0.000 0.911 45 R HN 0.194 nan 8.270 nan 0.000 0.468 46 F N 0.242 120.274 119.950 0.136 0.000 2.746 46 F HA 0.170 4.696 4.527 -0.001 0.000 0.320 46 F C 1.597 177.266 175.800 -0.218 0.000 1.097 46 F CA -0.437 57.518 58.000 -0.075 0.000 1.195 46 F CB 0.237 39.079 39.000 -0.263 0.000 1.056 46 F HN -0.132 nan 8.300 nan 0.000 0.562 47 K N 0.795 121.240 120.400 0.075 0.000 2.442 47 K HA -0.143 4.176 4.320 -0.001 0.000 0.198 47 K C 1.533 178.110 176.600 -0.038 0.000 1.042 47 K CA 1.617 57.894 56.287 -0.017 0.000 0.958 47 K CB -0.727 31.799 32.500 0.044 0.000 0.766 47 K HN 0.405 nan 8.250 nan 0.000 0.474 48 H N 0.949 120.001 119.070 -0.030 0.000 2.547 48 H HA 0.129 4.684 4.556 -0.001 0.000 0.272 48 H C 0.441 175.752 175.328 -0.029 0.000 0.989 48 H CA -0.207 55.825 56.048 -0.027 0.000 1.214 48 H CB -0.519 29.232 29.762 -0.019 0.000 1.389 48 H HN 0.095 nan 8.280 nan 0.000 0.577 49 L N 1.949 122.786 121.223 -0.643 0.000 2.455 49 L HA 0.032 4.372 4.340 -0.001 0.000 0.272 49 L C 1.278 178.023 176.870 -0.208 0.000 1.174 49 L CA 0.211 54.799 54.840 -0.421 0.000 0.869 49 L CB 0.844 42.666 42.059 -0.395 0.000 1.130 49 L HN 0.143 nan 8.230 nan 0.000 0.474 50 K N 0.816 121.145 120.400 -0.119 0.000 2.335 50 K HA 0.101 4.420 4.320 -0.001 0.000 0.195 50 K C 0.432 176.997 176.600 -0.058 0.000 1.058 50 K CA 0.443 56.687 56.287 -0.072 0.000 0.988 50 K CB 0.633 33.111 32.500 -0.036 0.000 0.880 50 K HN 0.817 nan 8.250 nan 0.000 0.513 51 T N -2.889 111.633 114.554 -0.055 0.000 2.883 51 T HA 0.180 4.529 4.350 -0.001 0.000 0.296 51 T C 0.718 175.398 174.700 -0.033 0.000 1.117 51 T CA -0.899 61.179 62.100 -0.036 0.000 1.006 51 T CB 2.251 71.103 68.868 -0.027 0.000 1.191 51 T HN 0.060 nan 8.240 nan 0.000 0.508 52 E N 0.530 120.717 120.200 -0.021 0.000 2.110 52 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 52 E C 2.191 178.777 176.600 -0.023 0.000 0.988 52 E CA 1.364 57.754 56.400 -0.017 0.000 0.804 52 E CB -0.526 29.164 29.700 -0.017 0.000 0.745 52 E HN 0.751 nan 8.360 nan 0.000 0.458 53 A N 1.185 123.991 122.820 -0.023 0.000 1.908 53 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 53 A C 1.961 179.532 177.584 -0.023 0.000 1.181 53 A CA 1.800 53.824 52.037 -0.021 0.000 0.627 53 A CB -0.554 18.436 19.000 -0.016 0.000 0.818 53 A HN 0.379 nan 8.150 nan 0.000 0.445 54 E N -0.783 119.400 120.200 -0.028 0.000 2.106 54 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 54 E C 2.097 178.668 176.600 -0.049 0.000 0.984 54 E CA 1.373 57.754 56.400 -0.032 0.000 0.806 54 E CB -0.263 29.409 29.700 -0.046 0.000 0.750 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 M N 0.556 120.120 119.600 -0.060 0.000 2.117 55 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 55 M C 2.313 178.573 176.300 -0.066 0.000 1.065 55 M CA 1.238 56.492 55.300 -0.076 0.000 1.114 55 M CB -0.098 32.483 32.600 -0.031 0.000 1.361 55 M HN -0.135 nan 8.290 nan 0.000 0.408 56 K N 0.906 121.281 120.400 -0.043 0.000 2.148 56 K HA -0.021 4.299 4.320 -0.001 0.000 0.204 56 K C 1.644 178.227 176.600 -0.029 0.000 1.050 56 K CA 1.582 57.847 56.287 -0.037 0.000 0.942 56 K CB -0.260 32.222 32.500 -0.031 0.000 0.724 56 K HN 0.265 nan 8.250 nan 0.000 0.446 57 A N -0.225 122.582 122.820 -0.022 0.000 2.169 57 A HA 0.076 4.395 4.320 -0.001 0.000 0.212 57 A C 0.921 178.507 177.584 0.003 0.000 1.153 57 A CA 0.481 52.514 52.037 -0.007 0.000 0.756 57 A CB -0.289 18.711 19.000 0.000 0.000 0.813 57 A HN 0.251 nan 8.150 nan 0.000 0.471 58 S N 0.684 116.379 115.700 -0.009 0.000 2.414 58 S HA 0.143 4.613 4.470 -0.001 0.000 0.290 58 S C 0.921 175.528 174.600 0.013 0.000 1.160 58 S CA -0.467 57.742 58.200 0.015 0.000 1.069 58 S CB 0.084 63.276 63.200 -0.014 0.000 1.012 58 S HN 0.412 nan 8.310 nan 0.000 0.510 59 E N 3.917 124.144 120.200 0.045 0.000 2.110 59 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 59 E C 1.174 177.816 176.600 0.071 0.000 0.988 59 E CA 1.186 57.614 56.400 0.046 0.000 0.804 59 E CB -0.153 29.578 29.700 0.052 0.000 0.745 59 E HN 0.724 nan 8.360 nan 0.000 0.458 60 D N 0.520 121.002 120.400 0.137 0.000 2.144 60 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 60 D C 2.072 178.459 176.300 0.145 0.000 0.978 60 D CA 0.422 54.563 54.000 0.235 0.000 0.833 60 D CB -0.229 40.801 40.800 0.384 0.000 0.961 60 D HN 0.083 nan 8.370 nan 0.000 0.470 61 L N 1.313 122.436 121.223 -0.167 0.000 2.056 61 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 61 L C 2.087 178.804 176.870 -0.255 0.000 1.078 61 L CA 1.696 56.100 54.840 -0.727 0.000 0.749 61 L CB -0.413 41.133 42.059 -0.854 0.000 0.901 61 L HN -0.138 nan 8.230 nan 0.000 0.433 62 K N -0.283 120.059 120.400 -0.097 0.000 2.032 62 K HA -0.252 4.067 4.320 -0.001 0.000 0.209 62 K C 2.136 178.760 176.600 0.040 0.000 1.048 62 K CA 1.926 58.208 56.287 -0.007 0.000 0.927 62 K CB -0.090 32.410 32.500 -0.000 0.000 0.712 62 K HN 0.333 nan 8.250 nan 0.000 0.441 63 K N 0.270 120.704 120.400 0.057 0.000 2.057 63 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 63 K C 2.351 179.027 176.600 0.126 0.000 1.049 63 K CA 1.717 58.059 56.287 0.091 0.000 0.931 63 K CB -0.130 32.431 32.500 0.103 0.000 0.714 63 K HN 0.136 nan 8.250 nan 0.000 0.440 64 Q N 0.444 120.335 119.800 0.150 0.000 2.061 64 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 64 Q C 2.005 178.161 176.000 0.259 0.000 0.984 64 Q CA 2.101 58.044 55.803 0.234 0.000 0.846 64 Q CB -0.587 28.304 28.738 0.255 0.000 0.902 64 Q HN 0.384 nan 8.270 nan 0.000 0.421 65 G N -0.898 108.063 108.800 0.268 0.000 2.443 65 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.219 65 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.219 65 G C 1.392 176.330 174.900 0.065 0.000 1.131 65 G CA 0.844 46.024 45.100 0.133 0.000 0.775 65 G HN 0.300 nan 8.290 nan 0.000 0.547 66 V N 0.404 120.366 119.914 0.080 0.000 2.358 66 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 66 V C 2.763 178.909 176.094 0.086 0.000 1.047 66 V CA 2.076 64.415 62.300 0.067 0.000 1.035 66 V CB -0.436 31.424 31.823 0.062 0.000 0.658 66 V HN 0.375 nan 8.190 nan 0.000 0.452 67 R N -0.217 120.350 120.500 0.112 0.000 2.073 67 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 67 R C 2.250 178.622 176.300 0.120 0.000 1.134 67 R CA 1.742 57.915 56.100 0.122 0.000 0.952 67 R CB -0.359 30.033 30.300 0.153 0.000 0.850 67 R HN 0.376 nan 8.270 nan 0.000 0.433 68 V N 1.302 121.292 119.914 0.127 0.000 2.261 68 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 68 V C 2.345 178.476 176.094 0.061 0.000 1.047 68 V CA 1.829 64.188 62.300 0.098 0.000 1.015 68 V CB -0.401 31.467 31.823 0.074 0.000 0.642 68 V HN 0.362 nan 8.190 nan 0.000 0.446 69 L N -0.532 120.737 121.223 0.076 0.000 2.141 69 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 69 L C 2.586 179.592 176.870 0.227 0.000 1.094 69 L CA 1.707 56.657 54.840 0.184 0.000 0.763 69 L CB -0.945 41.208 42.059 0.157 0.000 0.908 69 L HN 0.373 nan 8.230 nan 0.000 0.437 70 T N 0.028 114.670 114.554 0.147 0.000 2.777 70 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 70 T C 2.060 176.800 174.700 0.067 0.000 1.040 70 T CA 1.235 63.413 62.100 0.130 0.000 1.141 70 T CB -0.161 68.763 68.868 0.094 0.000 0.868 70 T HN 0.427 nan 8.240 nan 0.000 0.444 71 A N 1.396 124.242 122.820 0.043 0.000 1.902 71 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 71 A C 2.237 179.765 177.584 -0.094 0.000 1.181 71 A CA 1.309 53.345 52.037 -0.002 0.000 0.623 71 A CB -0.806 18.211 19.000 0.027 0.000 0.818 71 A HN 0.405 nan 8.150 nan 0.000 0.443 72 L N 0.153 121.290 121.223 -0.143 0.000 2.046 72 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 72 L C 2.398 178.994 176.870 -0.457 0.000 1.077 72 L CA 2.376 57.004 54.840 -0.353 0.000 0.747 72 L CB -1.164 40.670 42.059 -0.375 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 G N -1.020 107.565 108.800 -0.358 0.000 2.442 73 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 73 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 73 G C 1.597 176.324 174.900 -0.289 0.000 1.141 73 G CA 0.876 45.672 45.100 -0.507 0.000 0.763 73 G HN 0.654 nan 8.290 nan 0.000 0.554 74 A N 0.625 123.358 122.820 -0.144 0.000 1.933 74 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 74 A C 2.394 179.908 177.584 -0.117 0.000 1.175 74 A CA 1.235 53.215 52.037 -0.095 0.000 0.628 74 A CB -0.319 18.657 19.000 -0.040 0.000 0.814 74 A HN 0.383 nan 8.150 nan 0.000 0.444 75 I N -0.272 120.212 120.570 -0.144 0.000 2.142 75 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 75 I C 2.359 178.410 176.117 -0.110 0.000 1.078 75 I CA 1.305 62.548 61.300 -0.096 0.000 1.343 75 I CB -0.348 37.557 38.000 -0.160 0.000 1.046 75 I HN 0.287 nan 8.210 nan 0.000 0.405 76 L N 0.299 121.381 121.223 -0.235 0.000 2.083 76 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 76 L C 2.374 179.098 176.870 -0.244 0.000 1.083 76 L CA 1.405 56.134 54.840 -0.184 0.000 0.752 76 L CB -0.593 41.258 42.059 -0.346 0.000 0.899 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 K N -0.230 120.032 120.400 -0.230 0.000 2.362 77 K HA -0.104 4.215 4.320 -0.001 0.000 0.200 77 K C 1.838 178.294 176.600 -0.240 0.000 1.046 77 K CA 0.589 56.759 56.287 -0.196 0.000 0.952 77 K CB 0.065 32.490 32.500 -0.125 0.000 0.753 77 K HN 0.093 nan 8.250 nan 0.000 0.466 78 K N 0.985 121.243 120.400 -0.237 0.000 2.432 78 K HA -0.006 4.313 4.320 -0.001 0.000 0.196 78 K C -0.011 176.338 176.600 -0.420 0.000 1.038 78 K CA 0.455 56.610 56.287 -0.220 0.000 0.986 78 K CB 0.077 32.530 32.500 -0.078 0.000 0.782 78 K HN 0.109 nan 8.250 nan 0.000 0.485 79 K N -0.031 119.840 120.400 -0.883 0.000 3.257 79 K HA -0.243 4.077 4.320 -0.001 0.000 0.270 79 K C 0.638 176.587 176.600 -1.085 0.000 0.984 79 K CA 0.290 55.419 56.287 -1.931 0.000 0.739 79 K CB -2.003 29.570 32.500 -1.546 0.000 1.351 79 K HN 0.504 nan 8.250 nan 0.000 0.463 80 G N -0.280 108.128 108.800 -0.653 0.000 2.217 80 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.246 80 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.246 80 G C -0.040 174.356 174.900 -0.840 0.000 0.990 80 G CA 0.501 45.280 45.100 -0.535 0.000 0.627 80 G HN 0.618 nan 8.290 nan 0.000 0.522 81 H N 1.030 119.838 119.070 -0.437 0.000 2.638 81 H HA 0.412 4.967 4.556 -0.000 0.000 0.232 81 H C 1.392 176.622 175.328 -0.164 0.000 1.756 81 H CA 0.397 56.279 56.048 -0.275 0.000 1.234 81 H CB -0.487 29.162 29.762 -0.188 0.000 1.616 81 H HN 0.779 nan 8.280 nan 0.000 0.510 82 H N -1.306 117.772 119.070 0.015 0.000 2.487 82 H HA 0.123 4.679 4.556 -0.002 0.000 0.290 82 H C 1.127 176.470 175.328 0.024 0.000 1.081 82 H CA -0.081 55.974 56.048 0.013 0.000 1.116 82 H CB 0.673 30.443 29.762 0.013 0.000 1.560 82 H HN 0.275 nan 8.280 nan 0.000 0.548 83 E N 2.677 123.000 120.200 0.205 0.000 2.058 83 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 83 E C 2.372 179.034 176.600 0.104 0.000 0.997 83 E CA 1.951 58.442 56.400 0.151 0.000 0.801 83 E CB -0.301 29.451 29.700 0.088 0.000 0.746 83 E HN 0.561 nan 8.360 nan 0.000 0.450 84 A N 0.306 123.176 122.820 0.084 0.000 1.902 84 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 84 A C 2.051 179.672 177.584 0.061 0.000 1.181 84 A CA 1.868 53.941 52.037 0.060 0.000 0.623 84 A CB -0.596 18.430 19.000 0.044 0.000 0.818 84 A HN 0.257 nan 8.150 nan 0.000 0.443 85 E N -0.434 119.809 120.200 0.071 0.000 2.152 85 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 85 E C 1.656 178.287 176.600 0.051 0.000 0.983 85 E CA 0.583 57.017 56.400 0.057 0.000 0.818 85 E CB -0.233 29.499 29.700 0.052 0.000 0.758 85 E HN 0.421 nan 8.360 nan 0.000 0.467 86 L N 0.816 122.067 121.223 0.047 0.000 2.217 86 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 86 L C 1.748 178.639 176.870 0.034 0.000 1.107 86 L CA 1.448 56.297 54.840 0.015 0.000 0.783 86 L CB -0.406 41.626 42.059 -0.046 0.000 0.919 86 L HN 0.012 nan 8.230 nan 0.000 0.442 87 K N -0.081 120.348 120.400 0.049 0.000 2.009 87 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 87 K C -0.384 176.256 176.600 0.067 0.000 1.049 87 K CA 1.771 58.091 56.287 0.054 0.000 0.929 87 K CB -1.175 31.354 32.500 0.049 0.000 0.714 87 K HN 0.317 nan 8.250 nan 0.000 0.440 88 P HA -0.144 nan 4.420 nan 0.000 0.219 88 P C 1.466 178.842 177.300 0.127 0.000 1.150 88 P CA 0.984 64.135 63.100 0.085 0.000 0.814 88 P CB 0.098 31.845 31.700 0.078 0.000 0.787 89 L N 0.341 121.637 121.223 0.122 0.000 2.027 89 L HA -0.011 4.329 4.340 -0.001 0.000 0.206 89 L C 2.570 179.563 176.870 0.204 0.000 1.074 89 L CA 1.970 56.901 54.840 0.151 0.000 0.745 89 L CB -1.502 40.587 42.059 0.050 0.000 0.898 89 L HN -0.107 nan 8.230 nan 0.000 0.433 90 A N -0.972 121.932 122.820 0.141 0.000 1.883 90 A HA -0.322 3.998 4.320 -0.001 0.000 0.217 90 A C 2.325 180.067 177.584 0.264 0.000 1.186 90 A CA 2.054 54.231 52.037 0.235 0.000 0.624 90 A CB -0.834 18.251 19.000 0.141 0.000 0.822 90 A HN 0.660 nan 8.150 nan 0.000 0.444 91 Q N 0.239 120.129 119.800 0.149 0.000 2.061 91 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 91 Q C 2.300 178.312 176.000 0.019 0.000 0.984 91 Q CA 2.623 58.466 55.803 0.068 0.000 0.846 91 Q CB -0.233 28.530 28.738 0.041 0.000 0.902 91 Q HN 0.793 nan 8.270 nan 0.000 0.421 92 S N -0.779 114.964 115.700 0.072 0.000 2.368 92 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 92 S C 1.570 176.060 174.600 -0.184 0.000 1.029 92 S CA 1.357 59.506 58.200 -0.085 0.000 0.988 92 S CB -0.591 62.614 63.200 0.008 0.000 0.838 92 S HN 0.526 nan 8.310 nan 0.000 0.462 93 H N 1.771 120.877 119.070 0.059 0.000 2.428 93 H HA 0.414 4.969 4.556 -0.001 0.000 0.296 93 H C 2.430 177.663 175.328 -0.159 0.000 1.062 93 H CA 1.077 57.211 56.048 0.143 0.000 1.350 93 H CB -0.531 29.436 29.762 0.343 0.000 1.403 93 H HN 0.578 nan 8.280 nan 0.000 0.533 94 A N -0.392 122.294 122.820 -0.222 0.000 1.874 94 A HA -0.093 4.226 4.320 -0.001 0.000 0.214 94 A C 2.172 179.270 177.584 -0.810 0.000 1.189 94 A CA 1.921 53.436 52.037 -0.870 0.000 0.615 94 A CB -0.440 18.249 19.000 -0.519 0.000 0.830 94 A HN 0.411 nan 8.150 nan 0.000 0.443 95 T N -1.471 112.819 114.554 -0.440 0.000 3.033 95 T HA 0.088 4.437 4.350 -0.001 0.000 0.248 95 T C 1.911 176.417 174.700 -0.323 0.000 1.040 95 T CA 1.172 63.065 62.100 -0.346 0.000 1.133 95 T CB 0.148 68.889 68.868 -0.212 0.000 0.895 95 T HN 0.492 nan 8.240 nan 0.000 0.465 96 K N 0.131 120.301 120.400 -0.383 0.000 2.121 96 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 96 K C 2.093 178.464 176.600 -0.382 0.000 1.041 96 K CA 0.496 56.538 56.287 -0.409 0.000 0.969 96 K CB 0.111 32.269 32.500 -0.570 0.000 0.799 96 K HN 0.260 nan 8.250 nan 0.000 0.456 97 H N 1.153 120.071 119.070 -0.255 0.000 2.482 97 H HA 0.133 4.688 4.556 -0.001 0.000 0.286 97 H C -0.024 175.162 175.328 -0.236 0.000 1.017 97 H CA 0.594 56.482 56.048 -0.267 0.000 1.322 97 H CB 0.316 29.843 29.762 -0.392 0.000 1.426 97 H HN 0.093 nan 8.280 nan 0.000 0.546 98 K N 0.729 120.987 120.400 -0.236 0.000 3.585 98 K HA -0.125 4.195 4.320 -0.001 0.000 0.275 98 K C -0.814 175.738 176.600 -0.080 0.000 1.026 98 K CA 0.221 56.313 56.287 -0.324 0.000 0.800 98 K CB -1.610 30.752 32.500 -0.230 0.000 1.401 98 K HN 0.226 nan 8.250 nan 0.000 0.453 99 I N 2.070 122.656 120.570 0.027 0.000 2.306 99 I HA 0.217 4.386 4.170 -0.001 0.000 0.288 99 I C -1.727 174.566 176.117 0.292 0.000 1.036 99 I CA -2.727 58.699 61.300 0.209 0.000 1.221 99 I CB 0.556 38.782 38.000 0.378 0.000 1.385 99 I HN -0.027 nan 8.210 nan 0.000 0.472 100 P HA 0.186 nan 4.420 nan 0.000 0.272 100 P C 1.383 178.736 177.300 0.088 0.000 1.230 100 P CA -0.385 62.709 63.100 -0.010 0.000 0.788 100 P CB 1.247 32.755 31.700 -0.320 0.000 0.949 101 I N 1.122 121.736 120.570 0.074 0.000 2.264 101 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 101 I C 2.108 178.175 176.117 -0.084 0.000 1.111 101 I CA 1.882 63.179 61.300 -0.005 0.000 1.382 101 I CB -1.060 36.905 38.000 -0.059 0.000 1.060 101 I HN 0.573 nan 8.210 nan 0.000 0.418 102 K N 0.305 120.607 120.400 -0.163 0.000 2.147 102 K HA -0.223 4.096 4.320 -0.001 0.000 0.205 102 K C 2.186 178.484 176.600 -0.504 0.000 1.049 102 K CA 1.465 57.542 56.287 -0.350 0.000 0.936 102 K CB -0.105 32.205 32.500 -0.318 0.000 0.722 102 K HN 0.143 nan 8.250 nan 0.000 0.446 103 Y N 1.035 121.132 120.300 -0.340 0.000 2.314 103 Y HA -0.042 4.507 4.550 -0.001 0.000 0.293 103 Y C 1.971 177.884 175.900 0.022 0.000 1.129 103 Y CA 0.425 58.452 58.100 -0.121 0.000 1.201 103 Y CB -0.473 38.079 38.460 0.152 0.000 0.999 103 Y HN 0.004 nan 8.280 nan 0.000 0.541 104 L N -0.365 120.971 121.223 0.188 0.000 2.131 104 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 104 L C 2.126 179.067 176.870 0.118 0.000 1.092 104 L CA 1.367 56.312 54.840 0.176 0.000 0.759 104 L CB -0.516 41.611 42.059 0.114 0.000 0.903 104 L HN 0.195 nan 8.230 nan 0.000 0.435 105 E N -0.144 120.052 120.200 -0.006 0.000 2.077 105 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 105 E C 2.155 178.815 176.600 0.101 0.000 0.989 105 E CA 1.148 57.545 56.400 -0.006 0.000 0.800 105 E CB -0.092 29.537 29.700 -0.118 0.000 0.746 105 E HN 0.299 nan 8.360 nan 0.000 0.452 106 F N 0.754 120.705 119.950 0.002 0.000 2.126 106 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 106 F C 2.285 178.111 175.800 0.044 0.000 1.096 106 F CA 0.632 58.578 58.000 -0.090 0.000 1.255 106 F CB -0.762 38.053 39.000 -0.309 0.000 0.997 106 F HN 0.036 nan 8.300 nan 0.000 0.479 107 I N -0.879 119.851 120.570 0.267 0.000 2.394 107 I HA -0.279 3.890 4.170 -0.001 0.000 0.251 107 I C 2.286 178.490 176.117 0.144 0.000 1.136 107 I CA 0.965 62.370 61.300 0.175 0.000 1.425 107 I CB -0.209 37.885 38.000 0.157 0.000 1.079 107 I HN 0.009 nan 8.210 nan 0.000 0.425 108 S N 0.607 116.405 115.700 0.163 0.000 2.356 108 S HA -0.233 4.236 4.470 -0.001 0.000 0.223 108 S C 1.701 176.398 174.600 0.162 0.000 1.032 108 S CA 1.637 59.927 58.200 0.150 0.000 1.005 108 S CB -0.309 62.983 63.200 0.153 0.000 0.867 108 S HN 0.527 nan 8.310 nan 0.000 0.449 109 E N 1.357 121.667 120.200 0.183 0.000 2.085 109 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 109 E C 2.337 179.049 176.600 0.188 0.000 0.994 109 E CA 1.084 57.601 56.400 0.196 0.000 0.801 109 E CB -0.274 29.566 29.700 0.232 0.000 0.743 109 E HN 0.520 nan 8.360 nan 0.000 0.453 110 A N 1.059 123.971 122.820 0.153 0.000 1.898 110 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 110 A C 2.188 179.835 177.584 0.105 0.000 1.181 110 A CA 1.032 53.131 52.037 0.103 0.000 0.620 110 A CB -0.565 18.457 19.000 0.037 0.000 0.819 110 A HN 0.131 nan 8.150 nan 0.000 0.442 111 I N -0.283 120.344 120.570 0.094 0.000 2.127 111 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 111 I C 2.339 178.509 176.117 0.089 0.000 1.075 111 I CA 1.553 62.905 61.300 0.087 0.000 1.334 111 I CB -0.352 37.718 38.000 0.117 0.000 1.040 111 I HN 0.309 nan 8.210 nan 0.000 0.405 112 I N -0.171 120.497 120.570 0.164 0.000 2.163 112 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 112 I C 2.631 178.873 176.117 0.210 0.000 1.085 112 I CA 1.746 63.191 61.300 0.242 0.000 1.347 112 I CB -0.566 37.620 38.000 0.309 0.000 1.044 112 I HN 0.279 nan 8.210 nan 0.000 0.408 113 H N 0.176 119.313 119.070 0.112 0.000 2.352 113 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 113 H C 2.184 177.560 175.328 0.080 0.000 1.097 113 H CA 2.017 58.125 56.048 0.100 0.000 1.311 113 H CB 0.073 29.870 29.762 0.058 0.000 1.377 113 H HN 0.046 nan 8.280 nan 0.000 0.504 114 V N 0.396 120.386 119.914 0.127 0.000 2.358 114 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 114 V C 2.524 178.570 176.094 -0.079 0.000 1.047 114 V CA 1.680 63.994 62.300 0.023 0.000 1.035 114 V CB -0.495 31.333 31.823 0.008 0.000 0.658 114 V HN 0.418 nan 8.190 nan 0.000 0.452 115 L N -0.465 120.652 121.223 -0.176 0.000 2.083 115 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 115 L C 2.578 179.248 176.870 -0.334 0.000 1.083 115 L CA 2.033 56.632 54.840 -0.403 0.000 0.752 115 L CB -0.832 40.595 42.059 -1.052 0.000 0.899 115 L HN 0.469 nan 8.230 nan 0.000 0.433 116 H N -0.748 118.207 119.070 -0.192 0.000 2.353 116 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 116 H C 2.523 177.830 175.328 -0.035 0.000 1.090 116 H CA 1.895 58.016 56.048 0.122 0.000 1.327 116 H CB 0.171 30.007 29.762 0.123 0.000 1.383 116 H HN 0.157 nan 8.280 nan 0.000 0.508 117 S N -0.536 115.083 115.700 -0.135 0.000 2.377 117 S HA -0.036 4.433 4.470 -0.001 0.000 0.223 117 S C 2.145 176.605 174.600 -0.233 0.000 1.030 117 S CA 0.899 58.989 58.200 -0.183 0.000 0.970 117 S CB -0.049 63.091 63.200 -0.100 0.000 0.830 117 S HN 0.482 nan 8.310 nan 0.000 0.473 118 R N -0.544 119.779 120.500 -0.294 0.000 2.119 118 R HA 0.094 4.434 4.340 -0.001 0.000 0.222 118 R C 0.397 176.294 176.300 -0.671 0.000 1.088 118 R CA 0.903 56.693 56.100 -0.517 0.000 0.984 118 R CB -0.041 29.843 30.300 -0.693 0.000 0.884 118 R HN 0.429 nan 8.270 nan 0.000 0.447 119 H N -0.140 118.884 119.070 -0.076 0.000 2.471 119 H HA 0.184 4.740 4.556 -0.001 0.000 0.234 119 H C -1.874 173.468 175.328 0.023 0.000 1.388 119 H CA -2.036 53.999 56.048 -0.022 0.000 1.198 119 H CB 0.972 30.717 29.762 -0.028 0.000 1.714 119 H HN 0.115 nan 8.280 nan 0.000 0.536 120 P HA -0.085 nan 4.420 nan 0.000 0.222 120 P C 1.699 179.040 177.300 0.069 0.000 1.147 120 P CA 0.883 63.992 63.100 0.016 0.000 0.790 120 P CB 0.100 31.756 31.700 -0.073 0.000 0.780 121 G N 0.007 108.859 108.800 0.087 0.000 2.443 121 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.219 121 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.219 121 G C 1.385 176.349 174.900 0.106 0.000 1.131 121 G CA 0.395 45.544 45.100 0.082 0.000 0.775 121 G HN 0.284 nan 8.290 nan 0.000 0.547 122 N N -1.130 117.670 118.700 0.165 0.000 2.194 122 N HA 0.160 4.899 4.740 -0.001 0.000 0.231 122 N C -0.913 174.779 175.510 0.304 0.000 1.247 122 N CA -0.247 52.912 53.050 0.181 0.000 0.884 122 N CB 1.000 39.573 38.487 0.144 0.000 1.146 122 N HN 0.197 nan 8.380 nan 0.000 0.516 123 F N 1.051 121.042 119.950 0.068 0.000 2.556 123 F HA 0.394 4.920 4.527 -0.001 0.000 0.384 123 F C 0.905 176.743 175.800 0.063 0.000 1.493 123 F CA -0.791 57.257 58.000 0.079 0.000 1.119 123 F CB 0.165 39.233 39.000 0.112 0.000 1.280 123 F HN -0.170 nan 8.300 nan 0.000 0.525 124 G N 0.396 109.203 108.800 0.013 0.000 2.583 124 G HA2 0.337 4.296 3.960 -0.001 0.000 0.275 124 G HA3 0.337 4.296 3.960 -0.001 0.000 0.275 124 G C 1.147 175.965 174.900 -0.136 0.000 1.342 124 G CA 0.060 45.140 45.100 -0.033 0.000 1.030 124 G HN 0.463 nan 8.290 nan 0.000 0.520 125 A N -0.614 122.153 122.820 -0.089 0.000 1.883 125 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 125 A C 2.046 179.539 177.584 -0.151 0.000 1.186 125 A CA 2.318 54.289 52.037 -0.111 0.000 0.624 125 A CB -0.554 18.410 19.000 -0.060 0.000 0.822 125 A HN 0.543 nan 8.150 nan 0.000 0.444 126 D N -0.048 120.281 120.400 -0.118 0.000 2.117 126 D HA -0.046 4.594 4.640 -0.001 0.000 0.197 126 D C 2.252 178.460 176.300 -0.152 0.000 0.987 126 D CA 1.569 55.501 54.000 -0.112 0.000 0.829 126 D CB -0.494 40.259 40.800 -0.077 0.000 0.961 126 D HN 0.426 nan 8.370 nan 0.000 0.460 127 A N 0.750 123.463 122.820 -0.178 0.000 1.933 127 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 127 A C 2.147 179.474 177.584 -0.428 0.000 1.175 127 A CA 1.803 53.722 52.037 -0.196 0.000 0.628 127 A CB -0.691 18.252 19.000 -0.096 0.000 0.814 127 A HN 0.258 nan 8.150 nan 0.000 0.444 128 Q N -0.576 118.764 119.800 -0.767 0.000 2.084 128 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 128 Q C 2.039 177.850 176.000 -0.314 0.000 0.978 128 Q CA 1.637 56.898 55.803 -0.903 0.000 0.844 128 Q CB -0.553 27.716 28.738 -0.781 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.426 129 G N 0.314 108.979 108.800 -0.224 0.000 2.440 129 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 129 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 129 G C 1.444 176.272 174.900 -0.120 0.000 1.154 129 G CA 0.930 45.951 45.100 -0.131 0.000 0.767 129 G HN 0.507 nan 8.290 nan 0.000 0.552 130 A N 0.257 122.996 122.820 -0.134 0.000 1.877 130 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 130 A C 2.331 179.848 177.584 -0.111 0.000 1.186 130 A CA 2.295 54.245 52.037 -0.145 0.000 0.620 130 A CB -0.404 18.521 19.000 -0.125 0.000 0.822 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 M N 0.677 120.271 119.600 -0.010 0.000 2.108 131 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 131 M C 1.710 178.050 176.300 0.066 0.000 1.066 131 M CA 2.319 57.682 55.300 0.104 0.000 1.107 131 M CB -0.877 31.943 32.600 0.368 0.000 1.356 131 M HN 0.529 nan 8.290 nan 0.000 0.406 132 N N -0.039 118.687 118.700 0.043 0.000 2.104 132 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 132 N C 1.724 177.233 175.510 -0.002 0.000 1.024 132 N CA 1.905 54.978 53.050 0.039 0.000 0.853 132 N CB -0.238 38.261 38.487 0.020 0.000 1.008 132 N HN 0.483 nan 8.380 nan 0.000 0.424 133 K N -0.452 119.911 120.400 -0.061 0.000 2.063 133 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 133 K C 1.864 178.404 176.600 -0.100 0.000 1.048 133 K CA 1.346 57.574 56.287 -0.098 0.000 0.928 133 K CB -0.295 32.105 32.500 -0.166 0.000 0.713 133 K HN 0.304 nan 8.250 nan 0.000 0.442 134 A N 0.841 123.574 122.820 -0.145 0.000 1.930 134 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 134 A C 2.032 179.670 177.584 0.091 0.000 1.175 134 A CA 1.187 53.173 52.037 -0.085 0.000 0.627 134 A CB -0.475 18.465 19.000 -0.100 0.000 0.815 134 A HN 0.280 nan 8.150 nan 0.000 0.443 135 L N -0.978 120.292 121.223 0.079 0.000 2.109 135 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 135 L C 2.500 179.478 176.870 0.179 0.000 1.086 135 L CA 1.247 56.177 54.840 0.151 0.000 0.760 135 L CB -0.548 41.585 42.059 0.124 0.000 0.910 135 L HN 0.445 nan 8.230 nan 0.000 0.437 136 E N 0.161 120.416 120.200 0.092 0.000 2.110 136 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 136 E C 2.097 178.729 176.600 0.052 0.000 0.988 136 E CA 1.021 57.453 56.400 0.053 0.000 0.804 136 E CB -0.085 29.625 29.700 0.017 0.000 0.745 136 E HN 0.246 nan 8.360 nan 0.000 0.458 137 L N 0.658 121.935 121.223 0.089 0.000 2.017 137 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 137 L C 2.129 179.095 176.870 0.159 0.000 1.073 137 L CA 1.579 56.498 54.840 0.131 0.000 0.745 137 L CB -0.645 41.526 42.059 0.187 0.000 0.894 137 L HN 0.097 nan 8.230 nan 0.000 0.432 138 F N 0.682 120.654 119.950 0.036 0.000 2.091 138 F HA -0.260 4.268 4.527 0.000 0.000 0.299 138 F C 2.525 178.247 175.800 -0.130 0.000 1.103 138 F CA 2.024 59.962 58.000 -0.105 0.000 1.228 138 F CB -0.405 38.529 39.000 -0.110 0.000 0.984 138 F HN 0.043 nan 8.300 nan 0.000 0.477 139 R N 0.289 120.614 120.500 -0.291 0.000 2.092 139 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 139 R C 2.395 178.504 176.300 -0.318 0.000 1.119 139 R CA 1.430 57.276 56.100 -0.424 0.000 0.970 139 R CB -0.496 29.703 30.300 -0.167 0.000 0.864 139 R HN 0.346 nan 8.270 nan 0.000 0.440 140 K N 1.063 121.364 120.400 -0.166 0.000 2.032 140 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 140 K C 1.157 177.669 176.600 -0.148 0.000 1.048 140 K CA 2.046 58.260 56.287 -0.122 0.000 0.927 140 K CB 0.029 32.500 32.500 -0.049 0.000 0.712 140 K HN 0.007 nan 8.250 nan 0.000 0.441 141 D N 0.742 121.059 120.400 -0.139 0.000 2.149 141 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 141 D C 1.965 178.125 176.300 -0.234 0.000 0.972 141 D CA 0.693 54.630 54.000 -0.106 0.000 0.835 141 D CB -0.029 40.804 40.800 0.055 0.000 0.966 141 D HN 0.204 nan 8.370 nan 0.000 0.476 142 I N 1.255 121.551 120.570 -0.457 0.000 2.226 142 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 142 I C 2.376 178.142 176.117 -0.584 0.000 1.100 142 I CA 0.760 61.700 61.300 -0.601 0.000 1.374 142 I CB -1.018 36.407 38.000 -0.958 0.000 1.057 142 I HN -0.100 nan 8.210 nan 0.000 0.413 143 A N 0.778 123.317 122.820 -0.468 0.000 1.972 143 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 143 A C 2.560 180.082 177.584 -0.103 0.000 1.169 143 A CA 1.807 53.674 52.037 -0.283 0.000 0.635 143 A CB -0.618 18.271 19.000 -0.185 0.000 0.810 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 A N -0.242 122.517 122.820 -0.101 0.000 1.898 144 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 144 A C 2.071 179.658 177.584 0.005 0.000 1.181 144 A CA 2.232 54.248 52.037 -0.034 0.000 0.620 144 A CB -0.364 18.616 19.000 -0.033 0.000 0.819 144 A HN 0.420 nan 8.150 nan 0.000 0.442 145 K N -1.064 119.328 120.400 -0.013 0.000 2.057 145 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 145 K C 1.719 178.422 176.600 0.171 0.000 1.050 145 K CA 1.357 57.674 56.287 0.050 0.000 0.935 145 K CB -0.625 31.885 32.500 0.016 0.000 0.715 145 K HN 0.434 nan 8.250 nan 0.000 0.439 146 Y N 1.573 121.884 120.300 0.019 0.000 2.114 146 Y HA -0.241 4.307 4.550 -0.003 0.000 0.282 146 Y C 1.931 177.867 175.900 0.061 0.000 1.165 146 Y CA 1.341 59.492 58.100 0.084 0.000 1.148 146 Y CB -0.431 38.087 38.460 0.097 0.000 0.972 146 Y HN 0.073 nan 8.280 nan 0.000 0.504 147 K N 0.312 120.820 120.400 0.180 0.000 2.097 147 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 147 K C 1.889 178.529 176.600 0.068 0.000 1.049 147 K CA 1.406 57.744 56.287 0.084 0.000 0.933 147 K CB -0.376 32.148 32.500 0.040 0.000 0.717 147 K HN 0.509 nan 8.250 nan 0.000 0.442 148 E N 0.749 120.990 120.200 0.069 0.000 2.153 148 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 148 E C 1.927 178.559 176.600 0.053 0.000 0.988 148 E CA 0.705 57.135 56.400 0.051 0.000 0.811 148 E CB -0.073 29.655 29.700 0.045 0.000 0.746 148 E HN 0.205 nan 8.360 nan 0.000 0.466 149 L N -0.770 120.500 121.223 0.078 0.000 2.478 149 L HA 0.081 4.421 4.340 -0.001 0.000 0.223 149 L C 1.477 178.376 176.870 0.048 0.000 1.140 149 L CA 0.539 55.416 54.840 0.061 0.000 0.842 149 L CB 0.111 42.217 42.059 0.080 0.000 0.953 149 L HN 0.347 nan 8.230 nan 0.000 0.452 150 G N -1.110 107.727 108.800 0.061 0.000 2.179 150 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.220 150 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.220 150 G C -0.141 174.812 174.900 0.088 0.000 0.990 150 G CA -0.337 44.793 45.100 0.050 0.000 0.646 150 G HN 0.208 nan 8.290 nan 0.000 0.517 151 Y N 2.070 122.323 120.300 -0.078 0.000 2.331 151 Y HA 0.550 5.101 4.550 0.002 0.000 0.338 151 Y C 1.537 177.380 175.900 -0.094 0.000 0.992 151 Y CA -0.592 57.421 58.100 -0.145 0.000 1.121 151 Y CB 1.314 39.581 38.460 -0.322 0.000 1.184 151 Y HN 0.221 nan 8.280 nan 0.000 0.469 152 Q N 4.311 123.873 119.800 -0.395 0.000 2.135 152 Q HA 0.172 4.512 4.340 -0.001 0.000 0.204 152 Q C 1.180 176.845 176.000 -0.559 0.000 0.981 152 Q CA 1.104 56.670 55.803 -0.395 0.000 0.856 152 Q CB -0.346 28.204 28.738 -0.314 0.000 0.902 152 Q HN 1.041 nan 8.270 nan 0.000 0.425 153 G N 0.000 108.029 108.800 -1.285 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.633 45.100 -0.779 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925