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 2z6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.060 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 L N 3.835 124.983 121.223 -0.125 0.000 2.439 2 L HA 0.544 4.883 4.340 -0.001 0.000 0.269 2 L C 1.066 177.844 176.870 -0.153 0.000 1.179 2 L CA 0.862 55.490 54.840 -0.353 0.000 0.828 2 L CB 1.399 42.776 42.059 -1.136 0.000 1.106 2 L HN 0.929 nan 8.230 nan 0.000 0.467 3 S N 1.120 116.729 115.700 -0.150 0.000 2.624 3 S HA 0.203 4.673 4.470 -0.001 0.000 0.263 3 S C 0.912 175.559 174.600 0.079 0.000 1.287 3 S CA -0.610 57.583 58.200 -0.011 0.000 0.990 3 S CB 0.794 63.979 63.200 -0.025 0.000 0.950 3 S HN 0.599 nan 8.310 nan 0.000 0.561 4 E N 1.469 121.761 120.200 0.155 0.000 2.085 4 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 4 E C 2.157 178.849 176.600 0.153 0.000 0.994 4 E CA 1.543 58.071 56.400 0.213 0.000 0.801 4 E CB -1.104 28.680 29.700 0.139 0.000 0.743 4 E HN 0.904 nan 8.360 nan 0.000 0.453 5 G N 1.246 110.088 108.800 0.070 0.000 2.422 5 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 5 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 5 G C 1.465 176.376 174.900 0.019 0.000 1.146 5 G CA 0.791 45.915 45.100 0.039 0.000 0.769 5 G HN 0.290 nan 8.290 nan 0.000 0.547 6 E N -0.353 119.820 120.200 -0.046 0.000 2.051 6 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 6 E C 2.221 178.760 176.600 -0.101 0.000 0.991 6 E CA 0.914 57.231 56.400 -0.138 0.000 0.799 6 E CB -0.228 29.304 29.700 -0.280 0.000 0.748 6 E HN 0.720 nan 8.360 nan 0.000 0.449 7 W N 1.410 122.728 121.300 0.029 0.000 2.363 7 W HA -0.177 4.487 4.660 0.006 0.000 0.296 7 W C 2.648 179.200 176.519 0.055 0.000 1.212 7 W CA 0.487 57.854 57.345 0.037 0.000 1.260 7 W CB -0.034 29.443 29.460 0.028 0.000 1.131 7 W HN 0.139 nan 8.180 nan 0.000 0.530 8 Q N 0.959 120.921 119.800 0.270 0.000 2.084 8 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 8 Q C 2.012 178.125 176.000 0.189 0.000 0.978 8 Q CA 1.633 57.553 55.803 0.194 0.000 0.844 8 Q CB -0.632 28.178 28.738 0.120 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.426 9 L N -0.150 121.158 121.223 0.142 0.000 2.046 9 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 9 L C 2.605 179.613 176.870 0.231 0.000 1.077 9 L CA 0.887 55.815 54.840 0.148 0.000 0.747 9 L CB -0.522 41.578 42.059 0.068 0.000 0.896 9 L HN 0.035 nan 8.230 nan 0.000 0.432 10 V N 0.144 120.190 119.914 0.220 0.000 2.261 10 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 10 V C 2.290 178.573 176.094 0.316 0.000 1.047 10 V CA 1.799 64.262 62.300 0.271 0.000 1.015 10 V CB -0.362 31.616 31.823 0.259 0.000 0.642 10 V HN 0.360 nan 8.190 nan 0.000 0.446 11 L N -0.969 120.437 121.223 0.305 0.000 2.313 11 L HA -0.097 4.242 4.340 -0.001 0.000 0.214 11 L C 2.455 179.470 176.870 0.242 0.000 1.119 11 L CA 1.157 56.161 54.840 0.273 0.000 0.809 11 L CB -0.658 41.529 42.059 0.214 0.000 0.933 11 L HN 0.454 nan 8.230 nan 0.000 0.449 12 H N -0.465 118.694 119.070 0.148 0.000 2.326 12 H HA -0.148 4.407 4.556 -0.001 0.000 0.301 12 H C 2.153 177.516 175.328 0.058 0.000 1.081 12 H CA 1.846 57.949 56.048 0.092 0.000 1.334 12 H CB 0.076 29.889 29.762 0.085 0.000 1.385 12 H HN 0.021 nan 8.280 nan 0.000 0.504 13 V N 0.353 120.345 119.914 0.130 0.000 2.515 13 V HA -0.174 3.945 4.120 -0.001 0.000 0.250 13 V C 2.100 178.104 176.094 -0.150 0.000 1.058 13 V CA 1.697 63.980 62.300 -0.028 0.000 1.064 13 V CB -0.551 31.378 31.823 0.177 0.000 0.675 13 V HN 0.691 nan 8.190 nan 0.000 0.461 14 W N 0.463 121.688 121.300 -0.124 0.000 2.363 14 W HA -0.184 4.475 4.660 -0.002 0.000 0.296 14 W C 2.289 178.683 176.519 -0.208 0.000 1.212 14 W CA 1.701 58.952 57.345 -0.157 0.000 1.260 14 W CB -0.269 29.153 29.460 -0.064 0.000 1.131 14 W HN 0.412 nan 8.180 nan 0.000 0.530 15 A N 0.738 123.489 122.820 -0.115 0.000 2.019 15 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 15 A C 1.958 179.338 177.584 -0.340 0.000 1.164 15 A CA 1.510 53.433 52.037 -0.190 0.000 0.644 15 A CB -0.538 18.383 19.000 -0.132 0.000 0.805 15 A HN 0.105 nan 8.150 nan 0.000 0.449 16 K N -0.212 119.906 120.400 -0.471 0.000 2.103 16 K HA -0.018 4.302 4.320 -0.001 0.000 0.204 16 K C 1.925 178.152 176.600 -0.622 0.000 1.052 16 K CA 1.202 57.153 56.287 -0.560 0.000 0.945 16 K CB -0.952 31.039 32.500 -0.847 0.000 0.722 16 K HN 0.357 nan 8.250 nan 0.000 0.443 17 V N 2.106 121.489 119.914 -0.885 0.000 2.407 17 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 17 V C 1.945 177.532 176.094 -0.844 0.000 1.055 17 V CA 1.681 63.260 62.300 -1.202 0.000 1.049 17 V CB -0.475 30.303 31.823 -1.742 0.000 0.662 17 V HN 0.373 nan 8.190 nan 0.000 0.455 18 E N -0.023 119.783 120.200 -0.658 0.000 2.478 18 E HA -0.027 4.323 4.350 -0.001 0.000 0.198 18 E C 2.103 178.574 176.600 -0.216 0.000 1.046 18 E CA 0.718 56.895 56.400 -0.371 0.000 0.870 18 E CB -0.128 29.428 29.700 -0.241 0.000 0.818 18 E HN 0.625 nan 8.360 nan 0.000 0.527 19 A N 1.203 123.900 122.820 -0.205 0.000 2.119 19 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 19 A C 1.032 178.586 177.584 -0.049 0.000 1.152 19 A CA 0.863 52.842 52.037 -0.098 0.000 0.708 19 A CB 0.365 19.323 19.000 -0.069 0.000 0.805 19 A HN 0.058 nan 8.150 nan 0.000 0.460 20 D N -1.254 119.126 120.400 -0.033 0.000 3.118 20 D HA 0.259 4.898 4.640 -0.001 0.000 0.286 20 D C 0.770 177.122 176.300 0.086 0.000 1.255 20 D CA -0.173 53.858 54.000 0.053 0.000 0.748 20 D CB 0.141 41.010 40.800 0.116 0.000 1.332 20 D HN -0.105 nan 8.370 nan 0.000 0.575 21 V N 1.025 120.912 119.914 -0.044 0.000 2.287 21 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 21 V C 2.613 178.711 176.094 0.007 0.000 1.053 21 V CA 2.346 64.602 62.300 -0.073 0.000 1.027 21 V CB -0.669 31.111 31.823 -0.071 0.000 0.646 21 V HN 0.514 nan 8.190 nan 0.000 0.447 22 A N 0.383 123.209 122.820 0.010 0.000 1.930 22 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 22 A C 2.400 179.982 177.584 -0.003 0.000 1.175 22 A CA 1.816 53.856 52.037 0.005 0.000 0.627 22 A CB -1.118 17.883 19.000 0.002 0.000 0.815 22 A HN 0.540 nan 8.150 nan 0.000 0.443 23 G N -1.298 107.503 108.800 0.001 0.000 2.408 23 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 23 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 23 G C 1.360 176.198 174.900 -0.103 0.000 1.150 23 G CA 1.230 46.291 45.100 -0.065 0.000 0.776 23 G HN 0.675 nan 8.290 nan 0.000 0.542 24 H N 0.142 119.148 119.070 -0.107 0.000 2.357 24 H HA 0.061 4.617 4.556 -0.001 0.000 0.301 24 H C 2.819 178.085 175.328 -0.103 0.000 1.082 24 H CA 1.240 57.218 56.048 -0.118 0.000 1.342 24 H CB -0.371 29.294 29.762 -0.161 0.000 1.389 24 H HN 0.335 nan 8.280 nan 0.000 0.511 25 G N 0.176 108.995 108.800 0.033 0.000 2.422 25 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 25 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 25 G C 1.443 176.291 174.900 -0.086 0.000 1.146 25 G CA 0.695 45.781 45.100 -0.024 0.000 0.769 25 G HN 0.406 nan 8.290 nan 0.000 0.547 26 Q N 0.165 119.912 119.800 -0.089 0.000 2.030 26 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 26 Q C 2.290 178.204 176.000 -0.143 0.000 0.986 26 Q CA 1.527 57.255 55.803 -0.126 0.000 0.843 26 Q CB -0.143 28.534 28.738 -0.100 0.000 0.904 26 Q HN 0.320 nan 8.270 nan 0.000 0.420 27 D N 0.482 120.810 120.400 -0.120 0.000 2.123 27 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 27 D C 1.828 178.061 176.300 -0.111 0.000 0.992 27 D CA 1.026 54.958 54.000 -0.113 0.000 0.833 27 D CB -0.152 40.575 40.800 -0.121 0.000 0.954 27 D HN 0.240 nan 8.370 nan 0.000 0.455 28 I N 0.272 120.784 120.570 -0.097 0.000 2.202 28 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 28 I C 2.362 178.358 176.117 -0.201 0.000 1.091 28 I CA 0.636 61.885 61.300 -0.086 0.000 1.368 28 I CB -0.081 37.904 38.000 -0.024 0.000 1.058 28 I HN -0.033 nan 8.210 nan 0.000 0.410 29 L N 0.241 121.273 121.223 -0.319 0.000 2.093 29 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 29 L C 2.490 178.849 176.870 -0.851 0.000 1.085 29 L CA 1.385 55.808 54.840 -0.694 0.000 0.755 29 L CB -0.410 41.204 42.059 -0.742 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.419 119.889 120.570 -0.437 0.000 2.226 30 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 30 I C 2.826 178.842 176.117 -0.169 0.000 1.100 30 I CA 1.168 62.328 61.300 -0.233 0.000 1.374 30 I CB -0.281 37.641 38.000 -0.129 0.000 1.057 30 I HN 0.225 nan 8.210 nan 0.000 0.413 31 R N 1.005 121.405 120.500 -0.167 0.000 2.081 31 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 31 R C 2.347 178.588 176.300 -0.098 0.000 1.131 31 R CA 1.522 57.546 56.100 -0.127 0.000 0.960 31 R CB -0.338 29.896 30.300 -0.110 0.000 0.856 31 R HN 0.215 nan 8.270 nan 0.000 0.436 32 L N 0.137 121.286 121.223 -0.125 0.000 1.989 32 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 32 L C 1.833 178.764 176.870 0.101 0.000 1.071 32 L CA 1.837 56.670 54.840 -0.012 0.000 0.749 32 L CB -0.613 41.387 42.059 -0.098 0.000 0.890 32 L HN 0.138 nan 8.230 nan 0.000 0.431 33 F N -0.134 119.806 119.950 -0.016 0.000 2.186 33 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 33 F C 2.380 178.138 175.800 -0.070 0.000 1.090 33 F CA 0.884 58.864 58.000 -0.034 0.000 1.307 33 F CB -1.050 37.906 39.000 -0.073 0.000 1.019 33 F HN 0.094 nan 8.300 nan 0.000 0.489 34 K N -0.082 120.367 120.400 0.082 0.000 2.076 34 K HA 0.030 4.350 4.320 -0.001 0.000 0.204 34 K C 2.194 178.720 176.600 -0.123 0.000 1.051 34 K CA 0.949 57.222 56.287 -0.023 0.000 0.949 34 K CB -0.862 31.608 32.500 -0.050 0.000 0.726 34 K HN 0.100 nan 8.250 nan 0.000 0.443 35 S N 0.156 115.740 115.700 -0.194 0.000 2.436 35 S HA -0.035 4.435 4.470 -0.001 0.000 0.228 35 S C 0.310 174.421 174.600 -0.815 0.000 1.014 35 S CA 0.581 58.503 58.200 -0.463 0.000 0.950 35 S CB -0.038 62.874 63.200 -0.481 0.000 0.784 35 S HN 0.307 nan 8.310 nan 0.000 0.504 36 H N -0.414 118.535 119.070 -0.202 0.000 2.538 36 H HA 0.236 4.791 4.556 -0.003 0.000 0.239 36 H C -2.492 172.767 175.328 -0.116 0.000 1.401 36 H CA -1.540 54.333 56.048 -0.292 0.000 1.499 36 H CB 0.904 30.315 29.762 -0.585 0.000 1.624 36 H HN 0.121 nan 8.280 nan 0.000 0.524 37 P HA -0.190 nan 4.420 nan 0.000 0.221 37 P C 1.782 179.103 177.300 0.036 0.000 1.145 37 P CA 1.047 64.157 63.100 0.016 0.000 0.795 37 P CB 0.413 32.104 31.700 -0.014 0.000 0.775 38 E N 0.006 120.225 120.200 0.031 0.000 2.204 38 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 38 E C 1.431 178.081 176.600 0.082 0.000 0.990 38 E CA 2.079 58.522 56.400 0.071 0.000 0.821 38 E CB -1.663 28.103 29.700 0.109 0.000 0.750 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.257 114.313 114.554 0.027 0.000 2.821 39 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 39 T C 2.011 176.950 174.700 0.399 0.000 1.046 39 T CA 0.995 63.221 62.100 0.211 0.000 1.139 39 T CB -0.436 68.615 68.868 0.305 0.000 0.871 39 T HN 0.134 nan 8.240 nan 0.000 0.454 40 L N 1.739 123.061 121.223 0.166 0.000 2.083 40 L HA 0.068 4.407 4.340 -0.001 0.000 0.209 40 L C 2.440 179.343 176.870 0.055 0.000 1.083 40 L CA 1.906 56.619 54.840 -0.211 0.000 0.752 40 L CB -1.034 40.744 42.059 -0.467 0.000 0.899 40 L HN 0.240 nan 8.230 nan 0.000 0.433 41 E N -0.539 119.718 120.200 0.095 0.000 2.338 41 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 41 E C 1.802 178.473 176.600 0.118 0.000 1.007 41 E CA 0.767 57.224 56.400 0.095 0.000 0.849 41 E CB -0.055 29.702 29.700 0.095 0.000 0.774 41 E HN 0.285 nan 8.360 nan 0.000 0.506 42 K N -0.402 120.096 120.400 0.163 0.000 2.439 42 K HA -0.014 4.306 4.320 -0.001 0.000 0.197 42 K C -0.310 176.190 176.600 -0.167 0.000 1.041 42 K CA 0.306 56.602 56.287 0.015 0.000 0.970 42 K CB -0.002 32.502 32.500 0.007 0.000 0.773 42 K HN 0.129 nan 8.250 nan 0.000 0.479 43 F N 1.432 121.396 119.950 0.024 0.000 2.293 43 F HA 0.148 4.674 4.527 -0.002 0.000 0.370 43 F C 0.996 176.729 175.800 -0.111 0.000 1.090 43 F CA -0.803 57.169 58.000 -0.047 0.000 1.133 43 F CB 1.132 40.175 39.000 0.072 0.000 1.360 43 F HN -0.165 nan 8.300 nan 0.000 0.489 44 D N 1.098 121.499 120.400 0.001 0.000 2.190 44 D HA -0.193 4.447 4.640 -0.001 0.000 0.200 44 D C 2.306 178.568 176.300 -0.063 0.000 0.992 44 D CA 1.191 55.178 54.000 -0.022 0.000 0.854 44 D CB -0.025 40.750 40.800 -0.042 0.000 0.936 44 D HN 0.450 nan 8.370 nan 0.000 0.462 45 R N -0.883 119.485 120.500 -0.220 0.000 2.105 45 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 45 R C 1.020 177.109 176.300 -0.352 0.000 1.135 45 R CA 1.230 57.041 56.100 -0.482 0.000 0.967 45 R CB -0.029 29.543 30.300 -1.213 0.000 0.861 45 R HN 0.160 nan 8.270 nan 0.000 0.442 46 F N -0.615 119.368 119.950 0.055 0.000 2.767 46 F HA 0.198 4.724 4.527 -0.001 0.000 0.323 46 F C 1.263 176.894 175.800 -0.282 0.000 1.091 46 F CA -0.247 57.650 58.000 -0.172 0.000 1.192 46 F CB 0.270 39.090 39.000 -0.301 0.000 1.056 46 F HN -0.033 nan 8.300 nan 0.000 0.571 47 K N 0.755 121.168 120.400 0.023 0.000 2.442 47 K HA -0.137 4.182 4.320 -0.001 0.000 0.198 47 K C 1.602 178.193 176.600 -0.015 0.000 1.042 47 K CA 1.527 57.795 56.287 -0.032 0.000 0.958 47 K CB -0.838 31.672 32.500 0.016 0.000 0.766 47 K HN 0.421 nan 8.250 nan 0.000 0.474 48 H N 1.042 120.119 119.070 0.013 0.000 2.521 48 H HA 0.056 4.611 4.556 -0.000 0.000 0.286 48 H C 0.242 175.578 175.328 0.013 0.000 1.034 48 H CA 0.051 56.107 56.048 0.012 0.000 1.278 48 H CB -0.403 29.370 29.762 0.019 0.000 1.386 48 H HN 0.140 nan 8.280 nan 0.000 0.567 49 L N 2.034 123.006 121.223 -0.418 0.000 2.361 49 L HA 0.106 4.446 4.340 -0.001 0.000 0.278 49 L C 0.726 177.520 176.870 -0.126 0.000 1.113 49 L CA -0.237 54.434 54.840 -0.280 0.000 0.849 49 L CB 0.960 42.822 42.059 -0.329 0.000 1.155 49 L HN -0.015 nan 8.230 nan 0.000 0.452 50 K N 0.726 121.092 120.400 -0.057 0.000 2.425 50 K HA 0.186 4.506 4.320 -0.001 0.000 0.201 50 K C 0.457 177.042 176.600 -0.025 0.000 1.128 50 K CA 0.258 56.526 56.287 -0.032 0.000 1.000 50 K CB 0.824 33.321 32.500 -0.006 0.000 0.961 50 K HN 0.739 nan 8.250 nan 0.000 0.555 51 T N -3.132 111.408 114.554 -0.023 0.000 2.906 51 T HA 0.330 4.680 4.350 -0.001 0.000 0.295 51 T C 0.936 175.626 174.700 -0.018 0.000 1.075 51 T CA -0.741 61.349 62.100 -0.017 0.000 1.005 51 T CB 2.567 71.429 68.868 -0.010 0.000 1.136 51 T HN 0.003 nan 8.240 nan 0.000 0.498 52 E N 0.766 120.956 120.200 -0.017 0.000 2.077 52 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 52 E C 2.247 178.835 176.600 -0.021 0.000 0.989 52 E CA 1.386 57.775 56.400 -0.019 0.000 0.800 52 E CB -0.510 29.176 29.700 -0.024 0.000 0.746 52 E HN 0.782 nan 8.360 nan 0.000 0.452 53 A N 0.940 123.751 122.820 -0.016 0.000 1.908 53 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 53 A C 1.940 179.519 177.584 -0.008 0.000 1.181 53 A CA 1.774 53.803 52.037 -0.013 0.000 0.627 53 A CB -0.517 18.479 19.000 -0.008 0.000 0.818 53 A HN 0.345 nan 8.150 nan 0.000 0.445 54 E N -0.710 119.487 120.200 -0.005 0.000 2.047 54 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 54 E C 2.130 178.723 176.600 -0.012 0.000 0.987 54 E CA 1.468 57.870 56.400 0.004 0.000 0.799 54 E CB -0.265 29.437 29.700 0.004 0.000 0.752 54 E HN 0.677 nan 8.360 nan 0.000 0.449 55 M N 0.552 120.133 119.600 -0.031 0.000 2.108 55 M HA -0.185 4.294 4.480 -0.001 0.000 0.261 55 M C 2.297 178.569 176.300 -0.047 0.000 1.066 55 M CA 1.268 56.541 55.300 -0.045 0.000 1.107 55 M CB -0.160 32.428 32.600 -0.020 0.000 1.356 55 M HN -0.141 nan 8.290 nan 0.000 0.406 56 K N 0.802 121.180 120.400 -0.037 0.000 2.209 56 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 56 K C 1.612 178.198 176.600 -0.022 0.000 1.048 56 K CA 1.456 57.720 56.287 -0.038 0.000 0.940 56 K CB -0.277 32.201 32.500 -0.036 0.000 0.729 56 K HN 0.304 nan 8.250 nan 0.000 0.451 57 A N -0.465 122.351 122.820 -0.006 0.000 2.218 57 A HA 0.100 4.419 4.320 -0.001 0.000 0.209 57 A C 0.801 178.402 177.584 0.030 0.000 1.168 57 A CA 0.304 52.348 52.037 0.012 0.000 0.804 57 A CB -0.169 18.843 19.000 0.020 0.000 0.834 57 A HN 0.209 nan 8.150 nan 0.000 0.482 58 S N 0.033 115.750 115.700 0.028 0.000 2.416 58 S HA 0.248 4.718 4.470 -0.001 0.000 0.287 58 S C 0.907 175.544 174.600 0.061 0.000 1.139 58 S CA -0.254 57.987 58.200 0.068 0.000 1.058 58 S CB 0.792 64.038 63.200 0.076 0.000 0.967 58 S HN 0.419 nan 8.310 nan 0.000 0.495 59 E N 3.918 124.166 120.200 0.080 0.000 2.150 59 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 59 E C 1.290 177.960 176.600 0.117 0.000 0.985 59 E CA 1.512 57.957 56.400 0.076 0.000 0.814 59 E CB -0.152 29.590 29.700 0.069 0.000 0.752 59 E HN 0.818 nan 8.360 nan 0.000 0.466 60 D N -0.393 120.115 120.400 0.180 0.000 2.117 60 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 60 D C 2.006 178.518 176.300 0.354 0.000 0.987 60 D CA 1.072 55.244 54.000 0.286 0.000 0.829 60 D CB -0.178 40.833 40.800 0.353 0.000 0.961 60 D HN 0.308 nan 8.370 nan 0.000 0.460 61 L N 0.188 121.515 121.223 0.173 0.000 2.046 61 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 61 L C 2.296 179.116 176.870 -0.083 0.000 1.077 61 L CA 1.481 56.158 54.840 -0.271 0.000 0.747 61 L CB -0.287 41.476 42.059 -0.493 0.000 0.896 61 L HN -0.043 nan 8.230 nan 0.000 0.432 62 K N 0.081 120.472 120.400 -0.016 0.000 2.063 62 K HA -0.285 4.035 4.320 -0.001 0.000 0.208 62 K C 2.285 178.912 176.600 0.045 0.000 1.048 62 K CA 1.862 58.147 56.287 -0.003 0.000 0.928 62 K CB -0.091 32.412 32.500 0.005 0.000 0.713 62 K HN 0.236 nan 8.250 nan 0.000 0.442 63 K N -0.480 119.981 120.400 0.102 0.000 2.057 63 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 63 K C 2.172 178.871 176.600 0.165 0.000 1.049 63 K CA 1.908 58.272 56.287 0.128 0.000 0.931 63 K CB -0.210 32.384 32.500 0.157 0.000 0.714 63 K HN 0.261 nan 8.250 nan 0.000 0.440 64 H N -0.464 118.696 119.070 0.151 0.000 2.389 64 H HA 0.000 4.556 4.556 -0.001 0.000 0.299 64 H C 1.782 177.175 175.328 0.109 0.000 1.081 64 H CA 1.864 58.027 56.048 0.191 0.000 1.345 64 H CB -0.451 29.529 29.762 0.364 0.000 1.393 64 H HN 0.356 nan 8.280 nan 0.000 0.520 65 G N -0.186 108.607 108.800 -0.012 0.000 2.469 65 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 65 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 65 G C 1.834 176.701 174.900 -0.054 0.000 1.150 65 G CA 1.258 46.314 45.100 -0.073 0.000 0.763 65 G HN 0.384 nan 8.290 nan 0.000 0.561 66 V N 0.872 120.775 119.914 -0.017 0.000 2.343 66 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 66 V C 3.149 179.241 176.094 -0.003 0.000 1.051 66 V CA 2.340 64.641 62.300 0.003 0.000 1.036 66 V CB -0.948 30.888 31.823 0.023 0.000 0.654 66 V HN 0.396 nan 8.190 nan 0.000 0.451 67 T N 0.117 114.653 114.554 -0.031 0.000 2.684 67 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 67 T C 1.945 176.614 174.700 -0.052 0.000 1.036 67 T CA 1.829 63.910 62.100 -0.031 0.000 1.148 67 T CB -0.291 68.558 68.868 -0.030 0.000 0.863 67 T HN 0.288 nan 8.240 nan 0.000 0.436 68 V N 1.465 121.290 119.914 -0.147 0.000 2.295 68 V HA -0.107 4.012 4.120 -0.001 0.000 0.246 68 V C 2.491 178.596 176.094 0.019 0.000 1.049 68 V CA 1.537 63.801 62.300 -0.059 0.000 1.024 68 V CB -0.643 31.134 31.823 -0.076 0.000 0.648 68 V HN 0.446 nan 8.190 nan 0.000 0.447 69 L N 0.418 121.672 121.223 0.052 0.000 2.217 69 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 69 L C 2.759 179.752 176.870 0.204 0.000 1.107 69 L CA 1.761 56.709 54.840 0.181 0.000 0.783 69 L CB -1.124 41.036 42.059 0.168 0.000 0.919 69 L HN 0.587 nan 8.230 nan 0.000 0.442 70 T N -2.117 112.503 114.554 0.110 0.000 2.746 70 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 70 T C 2.009 176.749 174.700 0.066 0.000 1.039 70 T CA 0.993 63.153 62.100 0.100 0.000 1.142 70 T CB -0.362 68.546 68.868 0.065 0.000 0.866 70 T HN 0.304 nan 8.240 nan 0.000 0.444 71 A N 1.553 124.399 122.820 0.042 0.000 1.898 71 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 71 A C 2.331 179.883 177.584 -0.053 0.000 1.181 71 A CA 1.470 53.518 52.037 0.017 0.000 0.620 71 A CB -0.936 18.090 19.000 0.044 0.000 0.819 71 A HN 0.434 nan 8.150 nan 0.000 0.442 72 L N 0.218 121.380 121.223 -0.102 0.000 2.046 72 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 72 L C 2.399 179.006 176.870 -0.439 0.000 1.077 72 L CA 2.286 56.940 54.840 -0.310 0.000 0.747 72 L CB -1.106 40.739 42.059 -0.357 0.000 0.896 72 L HN 0.309 nan 8.230 nan 0.000 0.432 73 G N -1.067 107.556 108.800 -0.294 0.000 2.440 73 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 73 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 73 G C 1.612 176.378 174.900 -0.222 0.000 1.154 73 G CA 0.866 45.751 45.100 -0.357 0.000 0.767 73 G HN 0.636 nan 8.290 nan 0.000 0.552 74 A N 0.564 123.328 122.820 -0.094 0.000 1.933 74 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 74 A C 2.407 179.941 177.584 -0.083 0.000 1.175 74 A CA 1.323 53.325 52.037 -0.057 0.000 0.628 74 A CB -0.325 18.668 19.000 -0.012 0.000 0.814 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 I N -0.425 120.078 120.570 -0.111 0.000 2.163 75 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 75 I C 2.354 178.416 176.117 -0.091 0.000 1.081 75 I CA 1.136 62.396 61.300 -0.067 0.000 1.353 75 I CB -0.315 37.629 38.000 -0.093 0.000 1.054 75 I HN 0.276 nan 8.210 nan 0.000 0.407 76 L N 0.383 121.466 121.223 -0.234 0.000 2.083 76 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 76 L C 2.325 179.053 176.870 -0.238 0.000 1.083 76 L CA 1.456 56.174 54.840 -0.204 0.000 0.752 76 L CB -0.564 41.248 42.059 -0.411 0.000 0.899 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 K N -0.277 119.997 120.400 -0.211 0.000 2.442 77 K HA -0.084 4.235 4.320 -0.001 0.000 0.198 77 K C 1.721 178.194 176.600 -0.213 0.000 1.042 77 K CA 0.516 56.701 56.287 -0.171 0.000 0.958 77 K CB 0.104 32.549 32.500 -0.091 0.000 0.766 77 K HN 0.128 nan 8.250 nan 0.000 0.474 78 K N 0.895 121.173 120.400 -0.203 0.000 2.459 78 K HA 0.012 4.332 4.320 -0.001 0.000 0.193 78 K C -0.098 176.279 176.600 -0.371 0.000 1.030 78 K CA 0.338 56.515 56.287 -0.183 0.000 1.026 78 K CB 0.197 32.670 32.500 -0.044 0.000 0.809 78 K HN 0.074 nan 8.250 nan 0.000 0.504 79 K N -0.045 119.889 120.400 -0.777 0.000 3.148 79 K HA -0.256 4.064 4.320 -0.001 0.000 0.267 79 K C 0.707 176.743 176.600 -0.939 0.000 0.996 79 K CA 0.225 55.478 56.287 -1.723 0.000 0.737 79 K CB -1.872 29.735 32.500 -1.488 0.000 1.308 79 K HN 0.503 nan 8.250 nan 0.000 0.470 80 G N -0.031 108.436 108.800 -0.554 0.000 2.336 80 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.233 80 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.233 80 G C 0.025 174.429 174.900 -0.827 0.000 1.053 80 G CA 0.248 45.022 45.100 -0.544 0.000 0.625 80 G HN 0.580 nan 8.290 nan 0.000 0.511 81 H N 2.005 120.852 119.070 -0.371 0.000 2.966 81 H HA 0.211 4.767 4.556 0.000 0.000 0.217 81 H C 1.251 176.506 175.328 -0.122 0.000 1.906 81 H CA 0.903 56.817 56.048 -0.224 0.000 1.351 81 H CB -0.864 28.806 29.762 -0.154 0.000 1.722 81 H HN 0.876 nan 8.280 nan 0.000 0.562 82 H N -0.982 118.090 119.070 0.004 0.000 2.486 82 H HA 0.160 4.715 4.556 -0.002 0.000 0.284 82 H C 0.476 175.817 175.328 0.023 0.000 1.103 82 H CA -0.231 55.824 56.048 0.011 0.000 1.089 82 H CB 0.454 30.222 29.762 0.010 0.000 1.603 82 H HN 0.234 nan 8.280 nan 0.000 0.557 83 E N 2.092 122.422 120.200 0.216 0.000 2.070 83 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 83 E C 2.420 179.081 176.600 0.101 0.000 1.004 83 E CA 1.905 58.396 56.400 0.152 0.000 0.805 83 E CB -0.044 29.711 29.700 0.092 0.000 0.744 83 E HN 0.614 nan 8.360 nan 0.000 0.451 84 A N 0.785 123.657 122.820 0.085 0.000 1.930 84 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 84 A C 1.879 179.498 177.584 0.059 0.000 1.175 84 A CA 1.465 53.538 52.037 0.061 0.000 0.627 84 A CB -0.308 18.721 19.000 0.049 0.000 0.815 84 A HN 0.101 nan 8.150 nan 0.000 0.443 85 E N 0.136 120.377 120.200 0.070 0.000 2.152 85 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 85 E C 1.758 178.383 176.600 0.043 0.000 0.983 85 E CA 0.712 57.145 56.400 0.055 0.000 0.818 85 E CB -0.240 29.492 29.700 0.054 0.000 0.758 85 E HN 0.618 nan 8.360 nan 0.000 0.467 86 L N 0.461 121.698 121.223 0.024 0.000 2.341 86 L HA 0.028 4.368 4.340 -0.001 0.000 0.214 86 L C 2.301 179.181 176.870 0.016 0.000 1.115 86 L CA 0.560 55.391 54.840 -0.015 0.000 0.820 86 L CB -0.262 41.741 42.059 -0.093 0.000 0.944 86 L HN 0.090 nan 8.230 nan 0.000 0.452 87 K N 1.251 121.673 120.400 0.036 0.000 2.009 87 K HA -0.157 4.162 4.320 -0.001 0.000 0.210 87 K C -0.518 176.113 176.600 0.052 0.000 1.049 87 K CA 1.645 57.957 56.287 0.042 0.000 0.929 87 K CB -0.749 31.774 32.500 0.039 0.000 0.714 87 K HN 0.144 nan 8.250 nan 0.000 0.440 88 P HA -0.156 nan 4.420 nan 0.000 0.218 88 P C 1.560 178.929 177.300 0.115 0.000 1.149 88 P CA 0.943 64.087 63.100 0.073 0.000 0.817 88 P CB -0.040 31.704 31.700 0.074 0.000 0.785 89 L N 0.252 121.547 121.223 0.120 0.000 1.994 89 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 89 L C 2.539 179.526 176.870 0.195 0.000 1.071 89 L CA 2.195 57.129 54.840 0.157 0.000 0.745 89 L CB -1.488 40.606 42.059 0.058 0.000 0.892 89 L HN -0.097 nan 8.230 nan 0.000 0.431 90 A N -1.178 121.716 122.820 0.124 0.000 1.902 90 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 90 A C 2.151 179.843 177.584 0.181 0.000 1.181 90 A CA 1.743 53.910 52.037 0.216 0.000 0.623 90 A CB -0.580 18.512 19.000 0.153 0.000 0.818 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N 0.165 120.021 119.800 0.094 0.000 2.050 91 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 91 Q C 2.557 178.540 176.000 -0.028 0.000 0.980 91 Q CA 2.021 57.831 55.803 0.012 0.000 0.840 91 Q CB -0.535 28.205 28.738 0.004 0.000 0.898 91 Q HN 0.845 nan 8.270 nan 0.000 0.424 92 S N -0.072 115.648 115.700 0.032 0.000 2.387 92 S HA -0.153 4.317 4.470 -0.001 0.000 0.226 92 S C 1.657 176.135 174.600 -0.202 0.000 1.026 92 S CA 1.141 59.259 58.200 -0.136 0.000 0.972 92 S CB -0.408 62.755 63.200 -0.062 0.000 0.814 92 S HN 0.380 nan 8.310 nan 0.000 0.477 93 H N 1.696 120.802 119.070 0.060 0.000 2.428 93 H HA 0.420 4.976 4.556 -0.000 0.000 0.296 93 H C 2.437 177.791 175.328 0.042 0.000 1.062 93 H CA 1.101 57.271 56.048 0.204 0.000 1.350 93 H CB -0.514 29.460 29.762 0.352 0.000 1.403 93 H HN 0.574 nan 8.280 nan 0.000 0.533 94 A N -0.121 122.627 122.820 -0.120 0.000 1.872 94 A HA -0.130 4.189 4.320 -0.001 0.000 0.214 94 A C 2.386 179.636 177.584 -0.557 0.000 1.187 94 A CA 2.031 53.761 52.037 -0.511 0.000 0.614 94 A CB -0.710 17.858 19.000 -0.721 0.000 0.826 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 T N -3.672 110.655 114.554 -0.378 0.000 3.040 95 T HA 0.173 4.522 4.350 -0.001 0.000 0.252 95 T C 1.683 176.188 174.700 -0.325 0.000 1.064 95 T CA 1.171 63.055 62.100 -0.359 0.000 1.110 95 T CB 0.149 68.867 68.868 -0.250 0.000 0.921 95 T HN 0.412 nan 8.240 nan 0.000 0.480 96 K N -0.283 119.899 120.400 -0.364 0.000 2.225 96 K HA 0.126 4.446 4.320 -0.001 0.000 0.204 96 K C 2.149 178.562 176.600 -0.311 0.000 1.047 96 K CA 0.151 56.209 56.287 -0.381 0.000 0.970 96 K CB 0.195 32.366 32.500 -0.550 0.000 0.939 96 K HN 0.257 nan 8.250 nan 0.000 0.472 97 H N 0.563 119.506 119.070 -0.213 0.000 2.535 97 H HA 0.097 4.653 4.556 -0.001 0.000 0.273 97 H C 0.368 175.592 175.328 -0.173 0.000 0.983 97 H CA 1.315 57.224 56.048 -0.233 0.000 1.238 97 H CB 0.200 29.742 29.762 -0.366 0.000 1.412 97 H HN 0.303 nan 8.280 nan 0.000 0.562 98 K N 1.038 121.385 120.400 -0.089 0.000 3.239 98 K HA -0.134 4.185 4.320 -0.001 0.000 0.270 98 K C -0.244 176.419 176.600 0.106 0.000 1.049 98 K CA 0.966 57.183 56.287 -0.117 0.000 0.769 98 K CB -3.063 29.349 32.500 -0.147 0.000 1.305 98 K HN 0.189 nan 8.250 nan 0.000 0.469 99 I N 0.879 121.603 120.570 0.257 0.000 2.312 99 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 99 I C -2.177 174.046 176.117 0.176 0.000 1.008 99 I CA -3.121 58.299 61.300 0.199 0.000 1.226 99 I CB 1.051 39.258 38.000 0.345 0.000 1.371 99 I HN 0.116 nan 8.210 nan 0.000 0.468 100 P HA 0.159 nan 4.420 nan 0.000 0.269 100 P C 1.352 178.506 177.300 -0.244 0.000 1.209 100 P CA -0.331 62.564 63.100 -0.341 0.000 0.776 100 P CB 1.046 32.424 31.700 -0.537 0.000 0.876 101 I N 1.442 121.826 120.570 -0.309 0.000 2.248 101 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 101 I C 2.030 177.986 176.117 -0.269 0.000 1.107 101 I CA 1.845 62.929 61.300 -0.360 0.000 1.373 101 I CB -1.181 36.565 38.000 -0.423 0.000 1.055 101 I HN 0.466 nan 8.210 nan 0.000 0.418 102 K N 0.820 121.054 120.400 -0.277 0.000 2.113 102 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 102 K C 2.015 178.252 176.600 -0.605 0.000 1.047 102 K CA 1.557 57.606 56.287 -0.397 0.000 0.928 102 K CB -0.325 31.993 32.500 -0.304 0.000 0.716 102 K HN 0.200 nan 8.250 nan 0.000 0.446 103 Y N 0.331 120.343 120.300 -0.480 0.000 2.439 103 Y HA 0.011 4.560 4.550 -0.003 0.000 0.292 103 Y C 1.739 177.576 175.900 -0.105 0.000 1.130 103 Y CA 0.423 58.351 58.100 -0.286 0.000 1.254 103 Y CB -0.407 38.102 38.460 0.082 0.000 1.000 103 Y HN -0.003 nan 8.280 nan 0.000 0.554 104 L N -0.337 120.918 121.223 0.053 0.000 2.141 104 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 104 L C 2.422 179.321 176.870 0.048 0.000 1.094 104 L CA 1.436 56.328 54.840 0.087 0.000 0.763 104 L CB -0.429 41.636 42.059 0.009 0.000 0.908 104 L HN 0.198 nan 8.230 nan 0.000 0.437 105 E N 0.472 120.615 120.200 -0.095 0.000 2.077 105 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 105 E C 2.212 178.840 176.600 0.047 0.000 0.989 105 E CA 1.349 57.708 56.400 -0.067 0.000 0.800 105 E CB 0.016 29.618 29.700 -0.162 0.000 0.746 105 E HN 0.315 nan 8.360 nan 0.000 0.452 106 F N 0.974 120.893 119.950 -0.052 0.000 2.102 106 F HA -0.141 4.383 4.527 -0.005 0.000 0.298 106 F C 2.406 178.201 175.800 -0.009 0.000 1.105 106 F CA 0.716 58.612 58.000 -0.173 0.000 1.239 106 F CB -0.841 37.859 39.000 -0.499 0.000 0.991 106 F HN 0.115 nan 8.300 nan 0.000 0.474 107 I N -0.849 119.862 120.570 0.234 0.000 2.493 107 I HA -0.250 3.920 4.170 -0.001 0.000 0.254 107 I C 2.205 178.411 176.117 0.149 0.000 1.160 107 I CA 0.848 62.257 61.300 0.182 0.000 1.445 107 I CB -0.202 37.913 38.000 0.193 0.000 1.086 107 I HN 0.012 nan 8.210 nan 0.000 0.433 108 S N 0.646 116.434 115.700 0.147 0.000 2.368 108 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 108 S C 1.687 176.376 174.600 0.148 0.000 1.030 108 S CA 1.529 59.806 58.200 0.128 0.000 0.999 108 S CB -0.270 63.003 63.200 0.123 0.000 0.844 108 S HN 0.533 nan 8.310 nan 0.000 0.459 109 E N 1.359 121.660 120.200 0.167 0.000 2.077 109 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 109 E C 2.357 179.068 176.600 0.184 0.000 0.989 109 E CA 1.052 57.562 56.400 0.182 0.000 0.800 109 E CB -0.267 29.556 29.700 0.204 0.000 0.746 109 E HN 0.517 nan 8.360 nan 0.000 0.452 110 A N 1.062 123.978 122.820 0.159 0.000 1.898 110 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 110 A C 2.186 179.854 177.584 0.140 0.000 1.181 110 A CA 1.054 53.165 52.037 0.125 0.000 0.620 110 A CB -0.582 18.461 19.000 0.071 0.000 0.819 110 A HN 0.131 nan 8.150 nan 0.000 0.442 111 I N -0.310 120.338 120.570 0.131 0.000 2.127 111 I HA -0.293 3.877 4.170 -0.001 0.000 0.241 111 I C 2.316 178.510 176.117 0.129 0.000 1.075 111 I CA 1.582 62.959 61.300 0.129 0.000 1.334 111 I CB -0.336 37.746 38.000 0.136 0.000 1.040 111 I HN 0.301 nan 8.210 nan 0.000 0.405 112 I N -0.264 120.416 120.570 0.184 0.000 2.226 112 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 112 I C 2.622 178.886 176.117 0.246 0.000 1.100 112 I CA 1.558 63.011 61.300 0.256 0.000 1.374 112 I CB -0.545 37.643 38.000 0.313 0.000 1.057 112 I HN 0.281 nan 8.210 nan 0.000 0.413 113 H N 0.480 119.633 119.070 0.138 0.000 2.290 113 H HA -0.159 4.395 4.556 -0.003 0.000 0.298 113 H C 2.196 177.574 175.328 0.083 0.000 1.087 113 H CA 2.168 58.288 56.048 0.120 0.000 1.291 113 H CB -0.020 29.786 29.762 0.074 0.000 1.369 113 H HN 0.032 nan 8.280 nan 0.000 0.492 114 V N 0.099 120.100 119.914 0.145 0.000 2.407 114 V HA -0.213 3.907 4.120 -0.001 0.000 0.248 114 V C 2.392 178.432 176.094 -0.089 0.000 1.055 114 V CA 1.426 63.740 62.300 0.023 0.000 1.049 114 V CB -0.542 31.299 31.823 0.031 0.000 0.662 114 V HN 0.316 nan 8.190 nan 0.000 0.455 115 L N -0.511 120.633 121.223 -0.131 0.000 2.083 115 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 115 L C 2.444 179.126 176.870 -0.313 0.000 1.083 115 L CA 2.005 56.646 54.840 -0.333 0.000 0.752 115 L CB -1.122 40.419 42.059 -0.864 0.000 0.899 115 L HN 0.447 nan 8.230 nan 0.000 0.433 116 H N -1.730 117.227 119.070 -0.188 0.000 2.357 116 H HA -0.124 4.435 4.556 0.004 0.000 0.301 116 H C 2.374 177.658 175.328 -0.072 0.000 1.082 116 H CA 1.526 57.634 56.048 0.099 0.000 1.342 116 H CB 0.433 30.296 29.762 0.168 0.000 1.389 116 H HN 0.330 nan 8.280 nan 0.000 0.511 117 S N 0.041 115.631 115.700 -0.184 0.000 2.368 117 S HA -0.091 4.379 4.470 -0.001 0.000 0.225 117 S C 2.194 176.619 174.600 -0.291 0.000 1.030 117 S CA 1.008 59.069 58.200 -0.231 0.000 0.999 117 S CB 0.002 63.094 63.200 -0.180 0.000 0.844 117 S HN 0.471 nan 8.310 nan 0.000 0.459 118 R N -0.823 119.441 120.500 -0.393 0.000 2.173 118 R HA 0.132 4.471 4.340 -0.001 0.000 0.208 118 R C 0.312 176.139 176.300 -0.789 0.000 1.035 118 R CA 0.768 56.485 56.100 -0.638 0.000 1.004 118 R CB 0.068 29.846 30.300 -0.870 0.000 0.917 118 R HN 0.482 nan 8.270 nan 0.000 0.462 119 H N -0.535 118.469 119.070 -0.110 0.000 2.779 119 H HA 0.182 4.737 4.556 -0.002 0.000 0.230 119 H C -1.996 173.327 175.328 -0.009 0.000 1.365 119 H CA -1.654 54.361 56.048 -0.055 0.000 1.086 119 H CB 0.921 30.654 29.762 -0.049 0.000 2.038 119 H HN 0.091 nan 8.280 nan 0.000 0.558 120 P HA -0.098 nan 4.420 nan 0.000 0.218 120 P C 1.755 179.088 177.300 0.055 0.000 1.149 120 P CA 1.200 64.251 63.100 -0.082 0.000 0.817 120 P CB 0.001 31.568 31.700 -0.221 0.000 0.785 121 G N -0.226 108.614 108.800 0.067 0.000 2.534 121 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.217 121 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.217 121 G C 0.978 175.960 174.900 0.136 0.000 1.128 121 G CA 0.429 45.578 45.100 0.083 0.000 0.784 121 G HN 0.235 nan 8.290 nan 0.000 0.542 122 D N -0.917 119.604 120.400 0.202 0.000 2.462 122 D HA 0.155 4.795 4.640 -0.001 0.000 0.221 122 D C -0.576 175.951 176.300 0.377 0.000 1.173 122 D CA -0.299 53.866 54.000 0.274 0.000 0.831 122 D CB 0.567 41.527 40.800 0.267 0.000 1.001 122 D HN 0.239 nan 8.370 nan 0.000 0.499 123 F N 1.168 121.189 119.950 0.119 0.000 2.556 123 F HA 0.320 4.848 4.527 0.002 0.000 0.384 123 F C 0.790 176.686 175.800 0.160 0.000 1.493 123 F CA -0.709 57.377 58.000 0.144 0.000 1.119 123 F CB 0.558 39.660 39.000 0.170 0.000 1.280 123 F HN -0.210 nan 8.300 nan 0.000 0.525 124 G N 0.371 109.199 108.800 0.046 0.000 2.631 124 G HA2 0.339 4.298 3.960 -0.001 0.000 0.271 124 G HA3 0.339 4.298 3.960 -0.001 0.000 0.271 124 G C 1.125 175.942 174.900 -0.138 0.000 1.302 124 G CA 0.036 45.132 45.100 -0.006 0.000 1.002 124 G HN 0.469 nan 8.290 nan 0.000 0.519 125 A N -0.552 122.208 122.820 -0.100 0.000 1.940 125 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 125 A C 2.038 179.529 177.584 -0.156 0.000 1.176 125 A CA 2.316 54.271 52.037 -0.136 0.000 0.631 125 A CB -0.510 18.440 19.000 -0.082 0.000 0.814 125 A HN 0.551 nan 8.150 nan 0.000 0.446 126 D N 0.028 120.360 120.400 -0.113 0.000 2.104 126 D HA -0.071 4.569 4.640 -0.001 0.000 0.194 126 D C 2.226 178.448 176.300 -0.130 0.000 0.994 126 D CA 1.716 55.656 54.000 -0.099 0.000 0.830 126 D CB -0.451 40.311 40.800 -0.062 0.000 0.959 126 D HN 0.436 nan 8.370 nan 0.000 0.452 127 A N 0.487 123.213 122.820 -0.158 0.000 1.929 127 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 127 A C 2.114 179.458 177.584 -0.400 0.000 1.176 127 A CA 1.207 53.149 52.037 -0.159 0.000 0.628 127 A CB -0.519 18.461 19.000 -0.033 0.000 0.816 127 A HN 0.196 nan 8.150 nan 0.000 0.444 128 Q N -0.609 118.754 119.800 -0.728 0.000 2.084 128 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 128 Q C 2.188 178.033 176.000 -0.258 0.000 0.978 128 Q CA 1.352 56.710 55.803 -0.741 0.000 0.844 128 Q CB -0.449 27.944 28.738 -0.574 0.000 0.898 128 Q HN 0.674 nan 8.270 nan 0.000 0.426 129 G N 0.531 109.213 108.800 -0.197 0.000 2.408 129 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 129 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 129 G C 1.475 176.313 174.900 -0.103 0.000 1.150 129 G CA 0.802 45.833 45.100 -0.116 0.000 0.776 129 G HN 0.415 nan 8.290 nan 0.000 0.542 130 A N 0.363 123.116 122.820 -0.111 0.000 1.873 130 A HA 0.024 4.343 4.320 -0.001 0.000 0.215 130 A C 2.312 179.842 177.584 -0.090 0.000 1.186 130 A CA 2.193 54.155 52.037 -0.125 0.000 0.616 130 A CB -0.373 18.565 19.000 -0.104 0.000 0.823 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.544 120.158 119.600 0.023 0.000 2.159 131 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 131 M C 1.684 178.028 176.300 0.074 0.000 1.063 131 M CA 2.170 57.545 55.300 0.125 0.000 1.110 131 M CB -0.828 32.008 32.600 0.392 0.000 1.374 131 M HN 0.516 nan 8.290 nan 0.000 0.411 132 N N 0.029 118.758 118.700 0.048 0.000 2.069 132 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 132 N C 1.719 177.226 175.510 -0.005 0.000 1.031 132 N CA 1.861 54.932 53.050 0.034 0.000 0.852 132 N CB -0.207 38.288 38.487 0.014 0.000 1.018 132 N HN 0.475 nan 8.380 nan 0.000 0.423 133 K N -0.530 119.834 120.400 -0.060 0.000 2.097 133 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 133 K C 1.853 178.390 176.600 -0.105 0.000 1.049 133 K CA 1.148 57.376 56.287 -0.098 0.000 0.933 133 K CB -0.232 32.169 32.500 -0.166 0.000 0.717 133 K HN 0.278 nan 8.250 nan 0.000 0.442 134 A N 0.932 123.667 122.820 -0.140 0.000 1.898 134 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 134 A C 2.014 179.641 177.584 0.072 0.000 1.181 134 A CA 1.197 53.184 52.037 -0.083 0.000 0.620 134 A CB -0.488 18.471 19.000 -0.068 0.000 0.819 134 A HN 0.280 nan 8.150 nan 0.000 0.442 135 L N -0.926 120.328 121.223 0.052 0.000 2.179 135 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 135 L C 2.509 179.473 176.870 0.157 0.000 1.096 135 L CA 0.915 55.816 54.840 0.101 0.000 0.779 135 L CB -0.526 41.572 42.059 0.066 0.000 0.922 135 L HN 0.438 nan 8.230 nan 0.000 0.443 136 E N 0.296 120.546 120.200 0.083 0.000 2.077 136 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 136 E C 2.139 178.780 176.600 0.069 0.000 0.989 136 E CA 1.259 57.692 56.400 0.055 0.000 0.800 136 E CB -0.121 29.587 29.700 0.014 0.000 0.746 136 E HN 0.265 nan 8.360 nan 0.000 0.452 137 L N 0.669 121.952 121.223 0.100 0.000 2.046 137 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 137 L C 2.148 179.137 176.870 0.198 0.000 1.077 137 L CA 1.466 56.392 54.840 0.144 0.000 0.747 137 L CB -0.649 41.526 42.059 0.193 0.000 0.896 137 L HN 0.065 nan 8.230 nan 0.000 0.432 138 F N 0.606 120.584 119.950 0.048 0.000 2.065 138 F HA -0.256 4.269 4.527 -0.003 0.000 0.298 138 F C 2.554 178.292 175.800 -0.103 0.000 1.112 138 F CA 1.951 59.907 58.000 -0.074 0.000 1.212 138 F CB -0.370 38.580 39.000 -0.085 0.000 0.975 138 F HN 0.024 nan 8.300 nan 0.000 0.476 139 R N 0.368 120.809 120.500 -0.098 0.000 2.081 139 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 139 R C 2.412 178.565 176.300 -0.245 0.000 1.131 139 R CA 1.618 57.559 56.100 -0.266 0.000 0.960 139 R CB -0.568 29.670 30.300 -0.104 0.000 0.856 139 R HN 0.356 nan 8.270 nan 0.000 0.436 140 K N 0.977 121.303 120.400 -0.123 0.000 2.032 140 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 140 K C 1.216 177.750 176.600 -0.110 0.000 1.048 140 K CA 2.061 58.291 56.287 -0.095 0.000 0.927 140 K CB 0.008 32.489 32.500 -0.032 0.000 0.712 140 K HN 0.013 nan 8.250 nan 0.000 0.441 141 D N 0.681 121.025 120.400 -0.092 0.000 2.149 141 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 141 D C 1.990 178.195 176.300 -0.157 0.000 0.972 141 D CA 0.943 54.904 54.000 -0.065 0.000 0.835 141 D CB -0.084 40.760 40.800 0.073 0.000 0.966 141 D HN 0.299 nan 8.370 nan 0.000 0.476 142 I N 1.149 121.522 120.570 -0.327 0.000 2.226 142 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 142 I C 2.424 178.339 176.117 -0.336 0.000 1.100 142 I CA 0.994 62.069 61.300 -0.375 0.000 1.374 142 I CB -0.237 37.368 38.000 -0.657 0.000 1.057 142 I HN -0.072 nan 8.210 nan 0.000 0.413 143 A N 0.795 123.391 122.820 -0.373 0.000 1.933 143 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 143 A C 2.536 180.057 177.584 -0.105 0.000 1.175 143 A CA 1.869 53.721 52.037 -0.310 0.000 0.628 143 A CB -0.744 18.100 19.000 -0.260 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 A N -0.311 122.463 122.820 -0.076 0.000 1.930 144 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 144 A C 2.106 179.707 177.584 0.028 0.000 1.175 144 A CA 1.761 53.788 52.037 -0.018 0.000 0.627 144 A CB -0.363 18.627 19.000 -0.017 0.000 0.815 144 A HN 0.552 nan 8.150 nan 0.000 0.443 145 K N -1.561 118.867 120.400 0.046 0.000 2.057 145 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 145 K C 1.845 178.556 176.600 0.185 0.000 1.050 145 K CA 1.438 57.783 56.287 0.097 0.000 0.935 145 K CB -0.349 32.207 32.500 0.093 0.000 0.715 145 K HN 0.505 nan 8.250 nan 0.000 0.439 146 Y N 1.755 122.044 120.300 -0.018 0.000 2.165 146 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 146 Y C 2.347 178.258 175.900 0.018 0.000 1.155 146 Y CA 1.191 59.303 58.100 0.020 0.000 1.164 146 Y CB -0.401 38.030 38.460 -0.048 0.000 0.978 146 Y HN 0.027 nan 8.280 nan 0.000 0.513 147 K N 0.551 121.041 120.400 0.149 0.000 2.057 147 K HA -0.232 4.088 4.320 -0.001 0.000 0.206 147 K C 2.169 178.804 176.600 0.058 0.000 1.050 147 K CA 1.578 57.911 56.287 0.077 0.000 0.935 147 K CB -0.201 32.320 32.500 0.035 0.000 0.715 147 K HN 0.409 nan 8.250 nan 0.000 0.439 148 E N 0.755 120.987 120.200 0.054 0.000 2.070 148 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 148 E C 1.754 178.370 176.600 0.027 0.000 1.004 148 E CA 1.360 57.781 56.400 0.034 0.000 0.805 148 E CB -0.088 29.631 29.700 0.032 0.000 0.744 148 E HN 0.391 nan 8.360 nan 0.000 0.451 149 L N -0.501 120.742 121.223 0.034 0.000 2.554 149 L HA 0.142 4.482 4.340 -0.001 0.000 0.226 149 L C 1.401 178.276 176.870 0.010 0.000 1.137 149 L CA 0.446 55.289 54.840 0.005 0.000 0.863 149 L CB 0.081 42.125 42.059 -0.026 0.000 0.985 149 L HN 0.460 nan 8.230 nan 0.000 0.451 150 G N -0.835 107.991 108.800 0.043 0.000 2.149 150 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.235 150 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.235 150 G C -0.124 174.844 174.900 0.114 0.000 1.018 150 G CA -0.014 45.117 45.100 0.051 0.000 0.728 150 G HN 0.386 nan 8.290 nan 0.000 0.508 151 Y N 0.000 120.266 120.300 -0.057 0.000 2.660 151 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 151 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 151 Y CB 0.000 38.287 38.460 -0.288 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758