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 1mi8_1_A DATA FIRST_RESID -2 DATA SEQUENCE SGXAISGDSL ISLASTGKRV SIKDLLDEKD FEIWAINEQT MKLESAKVSR DATA SEQUENCE VFMTGKKLVY ILKTRLGRTI KATANHRFLT IDGWKRLDEL SLKEHIALPR DATA SEQUENCE KXXXXXXXXX XXXXXXXXSD ISWDSIVSIT ETGVEEVFDL TVPGPHNFVA DATA SEQUENCE NDIIVHASI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.611 174.600 0.019 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -2 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 I N -0.970 119.606 120.570 0.009 0.000 3.108 2 I HA 0.855 5.028 4.170 0.005 0.000 0.312 2 I C 0.320 176.516 176.117 0.132 0.000 1.095 2 I CA -0.775 60.519 61.300 -0.009 0.000 1.000 2 I CB 1.976 39.908 38.000 -0.113 0.000 1.229 2 I HN 0.768 nan 8.210 nan 0.000 0.454 3 S N 1.822 117.593 115.700 0.119 0.000 2.568 3 S HA 0.191 4.664 4.470 0.005 0.000 0.282 3 S C 1.344 176.025 174.600 0.134 0.000 1.338 3 S CA 0.324 58.615 58.200 0.151 0.000 1.045 3 S CB 0.814 64.072 63.200 0.096 0.000 0.873 3 S HN 0.990 nan 8.310 nan 0.000 0.516 4 G N 2.670 111.575 108.800 0.176 0.000 2.498 4 G HA2 -0.144 3.819 3.960 0.005 0.000 0.219 4 G HA3 -0.144 3.819 3.960 0.005 0.000 0.219 4 G C 0.781 175.586 174.900 -0.159 0.000 1.119 4 G CA 0.708 45.699 45.100 -0.181 0.000 0.766 4 G HN 0.807 nan 8.290 nan 0.000 0.552 5 D N 0.788 121.166 120.400 -0.036 0.000 2.269 5 D HA 0.015 4.658 4.640 0.005 0.000 0.208 5 D C 1.504 177.789 176.300 -0.025 0.000 0.963 5 D CA 0.256 54.239 54.000 -0.030 0.000 0.864 5 D CB -0.199 40.604 40.800 0.005 0.000 0.936 5 D HN 0.142 nan 8.370 nan 0.000 0.505 6 S N 0.957 116.652 115.700 -0.007 0.000 2.563 6 S HA 0.021 4.494 4.470 0.005 0.000 0.294 6 S C 0.124 174.732 174.600 0.013 0.000 1.279 6 S CA -0.423 57.791 58.200 0.023 0.000 1.069 6 S CB 0.528 63.762 63.200 0.057 0.000 0.828 6 S HN 0.051 nan 8.310 nan 0.000 0.497 7 L N 4.810 126.053 121.223 0.032 0.000 2.260 7 L HA 0.349 4.692 4.340 0.005 0.000 0.289 7 L C -0.061 176.856 176.870 0.078 0.000 1.057 7 L CA -0.160 54.698 54.840 0.030 0.000 0.811 7 L CB 0.398 42.472 42.059 0.025 0.000 1.184 7 L HN 0.515 nan 8.230 nan 0.000 0.429 8 I N 2.563 123.175 120.570 0.069 0.000 2.371 8 I HA 0.152 4.325 4.170 0.005 0.000 0.290 8 I C 0.801 176.991 176.117 0.123 0.000 1.028 8 I CA -0.095 61.284 61.300 0.132 0.000 1.345 8 I CB 0.846 38.901 38.000 0.093 0.000 1.407 8 I HN 0.494 nan 8.210 nan 0.000 0.501 9 S N 7.257 123.073 115.700 0.194 0.000 2.481 9 S HA 0.383 4.856 4.470 0.005 0.000 0.276 9 S C 0.145 174.858 174.600 0.189 0.000 1.247 9 S CA -0.480 57.850 58.200 0.217 0.000 1.053 9 S CB 0.161 63.560 63.200 0.333 0.000 0.925 9 S HN 0.307 nan 8.310 nan 0.000 0.491 10 L N 3.589 124.881 121.223 0.115 0.000 2.261 10 L HA 0.322 4.665 4.340 0.005 0.000 0.289 10 L C 1.385 178.240 176.870 -0.024 0.000 1.059 10 L CA -0.585 54.278 54.840 0.038 0.000 0.816 10 L CB 0.829 42.888 42.059 -0.000 0.000 1.191 10 L HN 0.801 nan 8.230 nan 0.000 0.431 11 A N 2.266 124.904 122.820 -0.304 0.000 1.940 11 A HA -0.171 4.152 4.320 0.005 0.000 0.219 11 A C 2.235 179.679 177.584 -0.233 0.000 1.176 11 A CA 2.033 53.669 52.037 -0.668 0.000 0.631 11 A CB -0.379 17.770 19.000 -1.418 0.000 0.814 11 A HN 0.801 nan 8.150 nan 0.000 0.446 12 S N -1.169 114.441 115.700 -0.150 0.000 2.515 12 S HA -0.055 4.418 4.470 0.005 0.000 0.231 12 S C 1.479 176.084 174.600 0.008 0.000 0.987 12 S CA 1.557 59.722 58.200 -0.059 0.000 0.936 12 S CB -0.485 62.685 63.200 -0.050 0.000 0.766 12 S HN 0.836 nan 8.310 nan 0.000 0.528 13 T N -4.164 110.406 114.554 0.028 0.000 3.057 13 T HA 0.548 4.901 4.350 0.005 0.000 0.254 13 T C 1.554 176.301 174.700 0.079 0.000 0.965 13 T CA 0.730 62.856 62.100 0.044 0.000 0.978 13 T CB 0.044 68.923 68.868 0.017 0.000 1.169 13 T HN 1.128 nan 8.240 nan 0.000 0.489 14 G N 1.270 110.138 108.800 0.115 0.000 2.159 14 G HA2 -0.161 3.802 3.960 0.005 0.000 0.227 14 G HA3 -0.161 3.802 3.960 0.005 0.000 0.227 14 G C -0.096 174.856 174.900 0.086 0.000 0.986 14 G CA 0.063 45.245 45.100 0.137 0.000 0.651 14 G HN 0.720 nan 8.290 nan 0.000 0.523 15 K N -0.277 120.157 120.400 0.057 0.000 2.090 15 K HA 0.832 5.155 4.320 0.005 0.000 0.250 15 K C 0.367 176.986 176.600 0.031 0.000 1.004 15 K CA -0.359 55.944 56.287 0.027 0.000 0.919 15 K CB 0.525 33.023 32.500 -0.004 0.000 1.045 15 K HN 0.177 nan 8.250 nan 0.000 0.471 16 R N 0.010 120.516 120.500 0.011 0.000 2.575 16 R HA 0.551 4.894 4.340 0.005 0.000 0.293 16 R C -1.603 174.680 176.300 -0.029 0.000 0.983 16 R CA -0.828 55.278 56.100 0.009 0.000 0.887 16 R CB 1.786 32.099 30.300 0.023 0.000 1.184 16 R HN 0.432 nan 8.270 nan 0.000 0.445 17 V N 0.430 120.311 119.914 -0.056 0.000 2.841 17 V HA 0.702 4.825 4.120 0.005 0.000 0.310 17 V C -0.252 175.784 176.094 -0.096 0.000 1.090 17 V CA -0.790 61.457 62.300 -0.089 0.000 0.930 17 V CB 2.292 34.032 31.823 -0.137 0.000 1.014 17 V HN 0.886 nan 8.190 nan 0.000 0.425 18 S N 4.289 119.928 115.700 -0.102 0.000 2.563 18 S HA 0.135 4.608 4.470 0.005 0.000 0.284 18 S C 1.105 175.594 174.600 -0.184 0.000 1.331 18 S CA 0.485 58.611 58.200 -0.123 0.000 1.047 18 S CB 0.457 63.576 63.200 -0.134 0.000 0.859 18 S HN 1.325 nan 8.310 nan 0.000 0.514 19 I N 1.339 121.787 120.570 -0.203 0.000 2.361 19 I HA -0.168 4.005 4.170 0.005 0.000 0.251 19 I C 2.534 178.355 176.117 -0.492 0.000 1.133 19 I CA 1.471 62.609 61.300 -0.269 0.000 1.413 19 I CB -0.246 37.634 38.000 -0.199 0.000 1.073 19 I HN 0.913 nan 8.210 nan 0.000 0.424 20 K N 0.727 120.709 120.400 -0.698 0.000 2.032 20 K HA -0.262 4.061 4.320 0.005 0.000 0.209 20 K C 1.377 177.754 176.600 -0.372 0.000 1.048 20 K CA 2.177 57.950 56.287 -0.857 0.000 0.927 20 K CB -0.267 31.874 32.500 -0.598 0.000 0.712 20 K HN 0.340 nan 8.250 nan 0.000 0.441 21 D N 0.557 120.801 120.400 -0.261 0.000 2.378 21 D HA -0.068 4.575 4.640 0.005 0.000 0.222 21 D C 1.249 177.441 176.300 -0.179 0.000 0.980 21 D CA 0.648 54.544 54.000 -0.174 0.000 0.907 21 D CB 0.140 40.853 40.800 -0.145 0.000 0.899 21 D HN 0.273 nan 8.370 nan 0.000 0.527 22 L N -0.023 121.073 121.223 -0.212 0.000 2.728 22 L HA 0.117 4.460 4.340 0.005 0.000 0.238 22 L C 1.735 178.554 176.870 -0.084 0.000 1.143 22 L CA -0.187 54.528 54.840 -0.207 0.000 0.937 22 L CB 0.294 42.183 42.059 -0.282 0.000 1.225 22 L HN -0.037 nan 8.230 nan 0.000 0.507 23 L N 0.232 121.421 121.223 -0.056 0.000 2.043 23 L HA -0.196 4.148 4.340 0.005 0.000 0.212 23 L C 0.923 177.844 176.870 0.085 0.000 1.075 23 L CA 1.911 56.788 54.840 0.062 0.000 0.752 23 L CB -0.200 41.936 42.059 0.128 0.000 0.891 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 D N 0.856 121.282 120.400 0.043 0.000 3.179 24 D HA 0.193 4.836 4.640 0.005 0.000 0.267 24 D C -0.089 176.235 176.300 0.040 0.000 1.348 24 D CA 0.150 54.180 54.000 0.050 0.000 0.897 24 D CB 0.176 40.996 40.800 0.033 0.000 1.062 24 D HN 0.364 nan 8.370 nan 0.000 0.494 25 E N 0.940 121.186 120.200 0.078 0.000 2.383 25 E HA 0.442 4.795 4.350 0.005 0.000 0.275 25 E C -0.286 176.498 176.600 0.306 0.000 0.918 25 E CA -0.593 55.874 56.400 0.112 0.000 0.764 25 E CB 2.846 32.503 29.700 -0.073 0.000 1.252 25 E HN 0.115 nan 8.360 nan 0.000 0.449 26 K N -0.298 120.298 120.400 0.326 0.000 2.575 26 K HA 0.519 4.842 4.320 0.005 0.000 0.279 26 K C -1.183 175.507 176.600 0.150 0.000 0.969 26 K CA -0.862 55.559 56.287 0.224 0.000 0.868 26 K CB 1.251 33.801 32.500 0.084 0.000 1.457 26 K HN 0.212 nan 8.250 nan 0.000 0.426 27 D N 0.019 120.351 120.400 -0.113 0.000 2.746 27 D HA -0.162 4.481 4.640 0.005 0.000 0.236 27 D C -1.182 175.080 176.300 -0.064 0.000 1.129 27 D CA 1.432 55.355 54.000 -0.129 0.000 0.691 27 D CB -1.427 39.350 40.800 -0.039 0.000 1.077 27 D HN 0.469 nan 8.370 nan 0.000 0.432 28 F N -1.592 118.311 119.950 -0.078 0.000 2.538 28 F HA 0.768 5.298 4.527 0.005 0.000 0.325 28 F C 0.555 176.281 175.800 -0.123 0.000 1.066 28 F CA -1.523 56.421 58.000 -0.094 0.000 0.946 28 F CB 1.282 40.229 39.000 -0.089 0.000 1.199 28 F HN -0.271 nan 8.300 nan 0.000 0.473 29 E N 1.563 121.750 120.200 -0.022 0.000 2.313 29 E HA 0.511 4.865 4.350 0.005 0.000 0.272 29 E C -0.658 175.859 176.600 -0.138 0.000 1.038 29 E CA -0.541 55.755 56.400 -0.174 0.000 0.863 29 E CB 1.349 30.906 29.700 -0.238 0.000 1.060 29 E HN 0.589 nan 8.360 nan 0.000 0.402 30 I N -1.786 118.659 120.570 -0.208 0.000 3.264 30 I HA 0.562 4.735 4.170 0.005 0.000 0.309 30 I C -1.175 174.809 176.117 -0.221 0.000 1.099 30 I CA -1.191 60.039 61.300 -0.117 0.000 0.989 30 I CB 0.678 38.701 38.000 0.039 0.000 1.250 30 I HN 0.435 nan 8.210 nan 0.000 0.478 31 W N 1.593 122.956 121.300 0.105 0.000 2.391 31 W HA 0.801 5.465 4.660 0.006 0.000 0.311 31 W C -0.206 176.367 176.519 0.091 0.000 1.087 31 W CA -0.425 56.965 57.345 0.076 0.000 1.209 31 W CB 1.708 31.205 29.460 0.060 0.000 1.273 31 W HN 0.790 nan 8.180 nan 0.000 0.482 32 A N 4.561 127.594 122.820 0.355 0.000 2.423 32 A HA 0.741 5.064 4.320 0.005 0.000 0.304 32 A C -1.454 176.244 177.584 0.191 0.000 1.104 32 A CA -0.894 51.280 52.037 0.229 0.000 0.757 32 A CB 1.432 20.521 19.000 0.148 0.000 1.313 32 A HN 0.705 nan 8.150 nan 0.000 0.423 33 I N 0.960 121.615 120.570 0.142 0.000 2.428 33 I HA 0.286 4.460 4.170 0.005 0.000 0.296 33 I C -0.066 176.114 176.117 0.104 0.000 0.985 33 I CA -0.611 60.742 61.300 0.089 0.000 1.260 33 I CB 1.082 39.094 38.000 0.020 0.000 1.389 33 I HN 0.843 nan 8.210 nan 0.000 0.484 34 N N 5.641 124.390 118.700 0.082 0.000 2.462 34 N HA 0.114 4.857 4.740 0.005 0.000 0.242 34 N C 0.577 176.136 175.510 0.082 0.000 1.010 34 N CA -0.424 52.675 53.050 0.081 0.000 0.939 34 N CB 0.781 39.308 38.487 0.066 0.000 1.127 34 N HN 0.619 nan 8.380 nan 0.000 0.509 35 E N 2.107 122.374 120.200 0.112 0.000 2.153 35 E HA -0.252 4.101 4.350 0.005 0.000 0.194 35 E C 1.130 177.783 176.600 0.088 0.000 0.988 35 E CA 1.242 57.707 56.400 0.109 0.000 0.811 35 E CB 0.166 29.967 29.700 0.169 0.000 0.746 35 E HN 0.758 nan 8.360 nan 0.000 0.466 36 Q N -0.179 119.670 119.800 0.082 0.000 2.046 36 Q HA -0.116 4.227 4.340 0.005 0.000 0.200 36 Q C 2.321 178.353 176.000 0.054 0.000 0.975 36 Q CA 2.024 57.865 55.803 0.065 0.000 0.836 36 Q CB -0.041 28.732 28.738 0.058 0.000 0.896 36 Q HN 0.336 nan 8.270 nan 0.000 0.428 37 T N -2.768 111.817 114.554 0.052 0.000 3.057 37 T HA 0.103 4.456 4.350 0.005 0.000 0.254 37 T C 0.844 175.570 174.700 0.044 0.000 1.094 37 T CA 0.046 62.172 62.100 0.043 0.000 1.088 37 T CB 0.346 69.237 68.868 0.038 0.000 0.934 37 T HN 0.108 nan 8.240 nan 0.000 0.497 38 M N 0.145 119.774 119.600 0.050 0.000 2.818 38 M HA -0.135 4.348 4.480 0.005 0.000 0.194 38 M C -0.503 175.805 176.300 0.013 0.000 0.586 38 M CA 0.922 56.248 55.300 0.043 0.000 0.664 38 M CB -2.451 30.195 32.600 0.076 0.000 2.418 38 M HN 0.502 nan 8.290 nan 0.000 0.517 39 K N 0.182 120.594 120.400 0.019 0.000 2.156 39 K HA 0.783 5.106 4.320 0.005 0.000 0.254 39 K C 0.126 176.739 176.600 0.021 0.000 0.950 39 K CA -0.893 55.399 56.287 0.007 0.000 0.849 39 K CB 1.899 34.411 32.500 0.020 0.000 1.100 39 K HN 0.134 nan 8.250 nan 0.000 0.434 40 L N 2.443 123.664 121.223 -0.003 0.000 2.371 40 L HA 0.227 4.570 4.340 0.005 0.000 0.272 40 L C 0.200 177.183 176.870 0.189 0.000 1.124 40 L CA 0.062 54.933 54.840 0.051 0.000 0.816 40 L CB 0.607 42.599 42.059 -0.111 0.000 1.129 40 L HN 0.720 nan 8.230 nan 0.000 0.448 41 E N 1.080 121.482 120.200 0.337 0.000 2.366 41 E HA 0.350 4.703 4.350 0.005 0.000 0.278 41 E C -1.258 175.544 176.600 0.336 0.000 0.923 41 E CA -0.880 55.739 56.400 0.366 0.000 0.761 41 E CB 1.702 31.502 29.700 0.166 0.000 1.231 41 E HN 0.360 nan 8.360 nan 0.000 0.443 42 S N 1.235 116.985 115.700 0.083 0.000 2.560 42 S HA 0.477 4.950 4.470 0.005 0.000 0.284 42 S C -0.408 174.094 174.600 -0.163 0.000 1.327 42 S CA 0.353 58.335 58.200 -0.363 0.000 1.055 42 S CB 0.253 63.177 63.200 -0.460 0.000 0.868 42 S HN 0.754 nan 8.310 nan 0.000 0.506 43 A N 4.341 127.045 122.820 -0.193 0.000 2.574 43 A HA 0.596 4.919 4.320 0.005 0.000 0.297 43 A C -0.872 176.596 177.584 -0.193 0.000 1.062 43 A CA -0.926 51.027 52.037 -0.139 0.000 0.686 43 A CB 1.166 20.119 19.000 -0.079 0.000 1.285 43 A HN 0.810 nan 8.150 nan 0.000 0.403 44 K N 0.713 120.998 120.400 -0.191 0.000 2.270 44 K HA 0.469 4.792 4.320 0.005 0.000 0.276 44 K C -0.684 175.723 176.600 -0.322 0.000 1.023 44 K CA -0.240 55.894 56.287 -0.255 0.000 0.955 44 K CB 1.296 33.681 32.500 -0.193 0.000 0.975 44 K HN 0.411 nan 8.250 nan 0.000 0.471 45 V N 3.217 122.803 119.914 -0.547 0.000 2.383 45 V HA -0.024 4.099 4.120 0.005 0.000 0.275 45 V C 1.268 177.105 176.094 -0.429 0.000 1.036 45 V CA 0.024 61.957 62.300 -0.611 0.000 0.889 45 V CB 1.259 32.335 31.823 -1.245 0.000 0.985 45 V HN 1.014 nan 8.190 nan 0.000 0.459 46 S N 5.510 121.076 115.700 -0.223 0.000 2.362 46 S HA 0.053 4.526 4.470 0.005 0.000 0.221 46 S C 0.757 175.321 174.600 -0.060 0.000 1.032 46 S CA 0.318 58.449 58.200 -0.115 0.000 0.973 46 S CB 0.086 63.259 63.200 -0.046 0.000 0.849 46 S HN 0.842 nan 8.310 nan 0.000 0.465 47 R N -0.658 119.842 120.500 -0.000 0.000 2.692 47 R HA 0.647 4.990 4.340 0.005 0.000 0.269 47 R C -2.347 174.067 176.300 0.191 0.000 1.030 47 R CA -0.891 55.277 56.100 0.113 0.000 0.882 47 R CB 1.300 31.692 30.300 0.155 0.000 1.250 47 R HN 0.093 nan 8.270 nan 0.000 0.465 48 V N 2.461 122.505 119.914 0.216 0.000 2.628 48 V HA 0.754 4.877 4.120 0.005 0.000 0.306 48 V C -0.825 175.433 176.094 0.272 0.000 1.045 48 V CA -0.554 61.812 62.300 0.109 0.000 0.905 48 V CB 1.202 33.081 31.823 0.093 0.000 0.997 48 V HN 0.724 nan 8.190 nan 0.000 0.436 49 F N 1.524 121.575 119.950 0.168 0.000 2.678 49 F HA 0.665 5.195 4.527 0.005 0.000 0.308 49 F C -0.799 175.111 175.800 0.184 0.000 1.118 49 F CA -1.203 56.895 58.000 0.164 0.000 0.959 49 F CB 1.895 40.938 39.000 0.073 0.000 1.305 49 F HN 0.545 nan 8.300 nan 0.000 0.443 50 M N 2.729 122.414 119.600 0.142 0.000 2.249 50 M HA 0.356 4.839 4.480 0.005 0.000 0.351 50 M C 0.091 176.327 176.300 -0.107 0.000 1.180 50 M CA 0.281 55.312 55.300 -0.449 0.000 1.127 50 M CB 1.820 33.920 32.600 -0.833 0.000 1.546 50 M HN 1.008 nan 8.290 nan 0.000 0.461 51 T N 0.336 114.807 114.554 -0.139 0.000 3.129 51 T HA 0.569 4.922 4.350 0.005 0.000 0.267 51 T C 0.632 175.304 174.700 -0.047 0.000 1.018 51 T CA 0.141 62.255 62.100 0.025 0.000 0.903 51 T CB -0.230 68.708 68.868 0.117 0.000 1.067 51 T HN 1.143 nan 8.240 nan 0.000 0.549 52 G N 1.441 110.157 108.800 -0.140 0.000 2.396 52 G HA2 0.016 3.979 3.960 0.005 0.000 0.254 52 G HA3 0.016 3.979 3.960 0.005 0.000 0.254 52 G C -1.614 173.227 174.900 -0.099 0.000 1.248 52 G CA -1.137 43.903 45.100 -0.099 0.000 1.033 52 G HN 0.424 nan 8.290 nan 0.000 0.502 53 K N 1.015 121.385 120.400 -0.049 0.000 2.213 53 K HA 0.620 4.943 4.320 0.005 0.000 0.270 53 K C -0.504 176.094 176.600 -0.004 0.000 1.002 53 K CA -0.658 55.613 56.287 -0.028 0.000 0.868 53 K CB 1.721 34.211 32.500 -0.017 0.000 1.093 53 K HN 0.421 nan 8.250 nan 0.000 0.454 54 K N 1.991 122.398 120.400 0.011 0.000 2.532 54 K HA 0.296 4.620 4.320 0.005 0.000 0.265 54 K C -0.827 175.790 176.600 0.028 0.000 0.948 54 K CA -1.174 55.133 56.287 0.033 0.000 0.842 54 K CB 1.830 34.367 32.500 0.062 0.000 1.392 54 K HN 0.345 nan 8.250 nan 0.000 0.436 55 L N 1.585 122.822 121.223 0.023 0.000 2.490 55 L HA 0.173 4.517 4.340 0.005 0.000 0.274 55 L C -0.491 176.353 176.870 -0.043 0.000 1.201 55 L CA 0.250 55.060 54.840 -0.050 0.000 0.869 55 L CB 0.577 42.600 42.059 -0.059 0.000 1.123 55 L HN 0.374 nan 8.230 nan 0.000 0.484 56 V N 5.421 125.240 119.914 -0.158 0.000 2.960 56 V HA 0.557 4.680 4.120 0.005 0.000 0.315 56 V C -1.198 174.733 176.094 -0.273 0.000 1.087 56 V CA -0.524 61.746 62.300 -0.050 0.000 0.982 56 V CB 2.074 33.914 31.823 0.028 0.000 1.039 56 V HN 0.674 nan 8.190 nan 0.000 0.437 57 Y N 3.207 123.540 120.300 0.056 0.000 2.442 57 Y HA 0.577 5.131 4.550 0.007 0.000 0.344 57 Y C 0.028 175.946 175.900 0.029 0.000 0.976 57 Y CA -0.805 57.318 58.100 0.039 0.000 1.040 57 Y CB 1.606 40.090 38.460 0.041 0.000 1.228 57 Y HN 0.376 nan 8.280 nan 0.000 0.451 58 I N 4.772 125.426 120.570 0.140 0.000 2.352 58 I HA 0.224 4.398 4.170 0.005 0.000 0.290 58 I C -0.468 175.676 176.117 0.045 0.000 1.036 58 I CA -0.268 61.077 61.300 0.076 0.000 1.336 58 I CB 0.727 38.751 38.000 0.040 0.000 1.407 58 I HN 0.426 nan 8.210 nan 0.000 0.497 59 L N 8.128 129.348 121.223 -0.005 0.000 2.307 59 L HA 0.554 4.897 4.340 0.005 0.000 0.284 59 L C -0.707 176.119 176.870 -0.074 0.000 1.023 59 L CA -0.465 54.315 54.840 -0.100 0.000 0.810 59 L CB 1.163 43.047 42.059 -0.292 0.000 1.231 59 L HN 0.588 nan 8.230 nan 0.000 0.423 60 K N 3.031 123.391 120.400 -0.068 0.000 2.427 60 K HA 0.534 4.857 4.320 0.005 0.000 0.252 60 K C -0.721 175.848 176.600 -0.051 0.000 0.931 60 K CA -0.528 55.732 56.287 -0.044 0.000 0.793 60 K CB 1.930 34.417 32.500 -0.023 0.000 1.211 60 K HN 0.778 nan 8.250 nan 0.000 0.426 61 T N -0.353 114.179 114.554 -0.036 0.000 2.936 61 T HA 0.275 4.629 4.350 0.005 0.000 0.282 61 T C 1.139 175.828 174.700 -0.017 0.000 1.003 61 T CA -0.739 61.343 62.100 -0.030 0.000 1.005 61 T CB 1.606 70.466 68.868 -0.014 0.000 1.097 61 T HN 0.784 nan 8.240 nan 0.000 0.532 62 R N -0.143 120.350 120.500 -0.012 0.000 2.105 62 R HA 0.031 4.374 4.340 0.005 0.000 0.239 62 R C 2.130 178.431 176.300 0.002 0.000 1.135 62 R CA 1.138 57.236 56.100 -0.005 0.000 0.967 62 R CB -0.594 29.709 30.300 0.004 0.000 0.861 62 R HN 0.758 nan 8.270 nan 0.000 0.442 63 L N -0.719 120.507 121.223 0.005 0.000 2.353 63 L HA -0.048 4.295 4.340 0.005 0.000 0.220 63 L C 1.337 178.207 176.870 0.000 0.000 1.133 63 L CA 1.223 56.065 54.840 0.003 0.000 0.798 63 L CB -0.023 42.037 42.059 0.002 0.000 0.922 63 L HN 0.734 nan 8.230 nan 0.000 0.445 64 G N -0.577 108.222 108.800 -0.002 0.000 2.184 64 G HA2 -0.223 3.740 3.960 0.005 0.000 0.206 64 G HA3 -0.223 3.740 3.960 0.005 0.000 0.206 64 G C 0.273 175.174 174.900 0.001 0.000 0.995 64 G CA -0.486 44.613 45.100 -0.001 0.000 0.651 64 G HN 0.255 nan 8.290 nan 0.000 0.511 65 R N 0.792 121.293 120.500 0.001 0.000 2.543 65 R HA 0.539 4.883 4.340 0.005 0.000 0.277 65 R C -0.301 176.003 176.300 0.007 0.000 1.074 65 R CA 0.907 57.012 56.100 0.008 0.000 1.076 65 R CB 0.600 30.907 30.300 0.011 0.000 0.993 65 R HN 0.209 nan 8.270 nan 0.000 0.459 66 T N 2.662 117.227 114.554 0.018 0.000 2.894 66 T HA 0.575 4.928 4.350 0.005 0.000 0.309 66 T C -0.860 173.866 174.700 0.043 0.000 1.208 66 T CA -0.624 61.487 62.100 0.018 0.000 1.016 66 T CB 1.694 70.570 68.868 0.014 0.000 1.192 66 T HN 0.506 nan 8.240 nan 0.000 0.491 67 I N 0.793 121.394 120.570 0.052 0.000 2.908 67 I HA 0.475 4.648 4.170 0.005 0.000 0.300 67 I C -1.703 174.472 176.117 0.096 0.000 1.385 67 I CA -0.893 60.460 61.300 0.088 0.000 1.004 67 I CB 2.183 40.276 38.000 0.155 0.000 1.309 67 I HN 0.434 nan 8.210 nan 0.000 0.449 68 K N 4.847 125.307 120.400 0.099 0.000 2.206 68 K HA 0.844 5.167 4.320 0.005 0.000 0.264 68 K C -1.099 175.586 176.600 0.141 0.000 0.967 68 K CA -0.493 55.861 56.287 0.110 0.000 0.844 68 K CB 1.974 34.521 32.500 0.078 0.000 1.099 68 K HN 0.614 nan 8.250 nan 0.000 0.441 69 A N 1.242 124.185 122.820 0.206 0.000 2.609 69 A HA 0.502 4.825 4.320 0.005 0.000 0.291 69 A C -0.522 177.258 177.584 0.327 0.000 1.096 69 A CA -0.889 51.280 52.037 0.220 0.000 0.684 69 A CB 1.013 20.189 19.000 0.293 0.000 1.282 69 A HN 0.683 nan 8.150 nan 0.000 0.412 70 T N -0.690 114.039 114.554 0.292 0.000 2.860 70 T HA 0.479 4.832 4.350 0.005 0.000 0.299 70 T C 1.417 176.280 174.700 0.271 0.000 1.045 70 T CA 0.226 62.524 62.100 0.329 0.000 1.071 70 T CB 1.061 70.073 68.868 0.240 0.000 0.985 70 T HN 1.818 nan 8.240 nan 0.000 0.537 71 A N 1.961 124.887 122.820 0.177 0.000 2.024 71 A HA -0.131 4.192 4.320 0.005 0.000 0.220 71 A C 2.121 179.700 177.584 -0.009 0.000 1.164 71 A CA 1.535 53.481 52.037 -0.153 0.000 0.643 71 A CB -0.825 18.085 19.000 -0.151 0.000 0.806 71 A HN 0.963 nan 8.150 nan 0.000 0.451 72 N N -1.137 117.610 118.700 0.080 0.000 2.236 72 N HA -0.003 4.740 4.740 0.005 0.000 0.196 72 N C 0.122 175.671 175.510 0.065 0.000 1.114 72 N CA -0.175 52.908 53.050 0.055 0.000 0.859 72 N CB -0.588 37.919 38.487 0.033 0.000 0.982 72 N HN 0.559 nan 8.380 nan 0.000 0.493 73 H N 1.416 120.532 119.070 0.077 0.000 2.764 73 H HA 0.265 4.823 4.556 0.004 0.000 0.341 73 H C -0.076 175.269 175.328 0.029 0.000 1.072 73 H CA 0.150 56.213 56.048 0.025 0.000 1.444 73 H CB 0.644 30.432 29.762 0.044 0.000 1.458 73 H HN 0.012 nan 8.280 nan 0.000 0.572 74 R N 3.903 124.194 120.500 -0.348 0.000 2.404 74 R HA 0.315 4.658 4.340 0.005 0.000 0.291 74 R C -0.951 175.319 176.300 -0.051 0.000 1.025 74 R CA -0.475 55.590 56.100 -0.059 0.000 0.991 74 R CB 0.965 31.175 30.300 -0.151 0.000 1.053 74 R HN 0.385 nan 8.270 nan 0.000 0.479 75 F N 1.222 121.451 119.950 0.464 0.000 2.579 75 F HA 0.363 4.895 4.527 0.008 0.000 0.324 75 F C -0.272 175.725 175.800 0.328 0.000 1.058 75 F CA -1.240 57.028 58.000 0.446 0.000 0.944 75 F CB 1.125 40.261 39.000 0.227 0.000 1.245 75 F HN 0.200 nan 8.300 nan 0.000 0.477 76 L N 1.874 123.144 121.223 0.078 0.000 2.260 76 L HA 0.494 4.837 4.340 0.005 0.000 0.289 76 L C -0.065 176.857 176.870 0.088 0.000 1.057 76 L CA 0.437 55.039 54.840 -0.396 0.000 0.811 76 L CB 0.423 41.898 42.059 -0.974 0.000 1.184 76 L HN 0.594 nan 8.230 nan 0.000 0.429 77 T N 5.192 119.812 114.554 0.109 0.000 2.927 77 T HA 0.365 4.718 4.350 0.005 0.000 0.281 77 T C 1.741 176.461 174.700 0.032 0.000 0.998 77 T CA -0.343 61.864 62.100 0.179 0.000 1.019 77 T CB 1.095 70.025 68.868 0.104 0.000 1.061 77 T HN 0.563 nan 8.240 nan 0.000 0.518 78 I N 0.926 121.353 120.570 -0.237 0.000 2.335 78 I HA -0.169 4.004 4.170 0.005 0.000 0.251 78 I C 1.210 177.141 176.117 -0.310 0.000 1.129 78 I CA 1.524 62.438 61.300 -0.643 0.000 1.402 78 I CB -0.199 37.445 38.000 -0.593 0.000 1.069 78 I HN 0.700 nan 8.210 nan 0.000 0.424 79 D N -0.013 120.300 120.400 -0.144 0.000 2.894 79 D HA 0.453 5.096 4.640 0.005 0.000 0.273 79 D C 0.381 176.666 176.300 -0.026 0.000 1.328 79 D CA -0.082 53.866 54.000 -0.086 0.000 0.845 79 D CB 0.175 40.937 40.800 -0.064 0.000 1.072 79 D HN 0.300 nan 8.370 nan 0.000 0.484 80 G N -0.668 108.111 108.800 -0.036 0.000 2.525 80 G HA2 -0.139 3.824 3.960 0.005 0.000 0.685 80 G HA3 -0.139 3.824 3.960 0.005 0.000 0.685 80 G C -1.115 173.813 174.900 0.047 0.000 1.290 80 G CA -1.118 43.981 45.100 -0.002 0.000 0.915 80 G HN 0.163 nan 8.290 nan 0.000 0.548 81 W N 1.079 122.446 121.300 0.111 0.000 2.253 81 W HA 0.579 5.244 4.660 0.009 0.000 0.322 81 W C 0.925 177.490 176.519 0.076 0.000 1.342 81 W CA 0.054 57.465 57.345 0.109 0.000 1.218 81 W CB 0.785 30.302 29.460 0.095 0.000 1.205 81 W HN 0.437 nan 8.180 nan 0.000 0.551 82 K N 2.924 123.546 120.400 0.370 0.000 2.464 82 K HA 0.445 4.768 4.320 0.005 0.000 0.253 82 K C -0.370 176.382 176.600 0.252 0.000 0.933 82 K CA -1.338 55.089 56.287 0.233 0.000 0.801 82 K CB 2.344 34.949 32.500 0.174 0.000 1.271 82 K HN 0.338 nan 8.250 nan 0.000 0.430 83 R N 1.536 122.127 120.500 0.153 0.000 2.643 83 R HA 0.070 4.413 4.340 0.005 0.000 0.270 83 R C 1.511 177.913 176.300 0.169 0.000 1.061 83 R CA -0.114 56.069 56.100 0.139 0.000 1.107 83 R CB 0.373 30.703 30.300 0.050 0.000 0.999 83 R HN 0.587 nan 8.270 nan 0.000 0.460 84 L N 2.109 123.470 121.223 0.230 0.000 2.051 84 L HA -0.271 4.072 4.340 0.005 0.000 0.214 84 L C 1.477 178.310 176.870 -0.062 0.000 1.076 84 L CA 2.097 57.001 54.840 0.106 0.000 0.758 84 L CB -0.222 41.913 42.059 0.126 0.000 0.890 84 L HN 0.787 nan 8.230 nan 0.000 0.433 85 D N -1.478 118.861 120.400 -0.101 0.000 2.378 85 D HA -0.184 4.459 4.640 0.005 0.000 0.227 85 D C 1.453 177.716 176.300 -0.063 0.000 1.012 85 D CA 0.845 54.761 54.000 -0.141 0.000 0.905 85 D CB -0.142 40.559 40.800 -0.165 0.000 0.895 85 D HN 0.529 nan 8.370 nan 0.000 0.532 86 E N -0.451 119.737 120.200 -0.020 0.000 2.473 86 E HA 0.207 4.560 4.350 0.005 0.000 0.204 86 E C 0.387 176.989 176.600 0.003 0.000 0.994 86 E CA -0.284 56.117 56.400 0.001 0.000 0.945 86 E CB 0.673 30.389 29.700 0.027 0.000 0.990 86 E HN 0.284 nan 8.360 nan 0.000 0.493 87 L N 1.673 122.892 121.223 -0.006 0.000 2.452 87 L HA 0.172 4.515 4.340 0.005 0.000 0.267 87 L C 0.463 177.313 176.870 -0.033 0.000 1.188 87 L CA -0.240 54.590 54.840 -0.016 0.000 0.821 87 L CB 0.837 42.867 42.059 -0.048 0.000 1.102 87 L HN 0.015 nan 8.230 nan 0.000 0.470 88 S N 1.011 116.690 115.700 -0.033 0.000 2.667 88 S HA 0.476 4.949 4.470 0.005 0.000 0.292 88 S C 0.549 175.116 174.600 -0.056 0.000 1.126 88 S CA -1.011 57.166 58.200 -0.038 0.000 0.881 88 S CB 1.481 64.666 63.200 -0.026 0.000 1.132 88 S HN 0.495 nan 8.310 nan 0.000 0.492 89 L N 0.797 121.986 121.223 -0.056 0.000 2.456 89 L HA -0.026 4.317 4.340 0.005 0.000 0.224 89 L C 2.235 179.045 176.870 -0.100 0.000 1.148 89 L CA 1.275 56.070 54.840 -0.074 0.000 0.825 89 L CB -0.768 41.258 42.059 -0.056 0.000 0.937 89 L HN 0.856 nan 8.230 nan 0.000 0.450 90 K N -0.557 119.797 120.400 -0.078 0.000 2.444 90 K HA 0.075 4.398 4.320 0.005 0.000 0.193 90 K C 0.306 176.841 176.600 -0.109 0.000 1.024 90 K CA 0.036 56.274 56.287 -0.080 0.000 1.077 90 K CB 0.318 32.800 32.500 -0.030 0.000 0.833 90 K HN 0.179 nan 8.250 nan 0.000 0.517 91 E N 1.472 121.605 120.200 -0.112 0.000 2.318 91 E HA 0.187 4.540 4.350 0.005 0.000 0.265 91 E C -0.821 175.670 176.600 -0.181 0.000 1.069 91 E CA -0.433 55.929 56.400 -0.063 0.000 0.893 91 E CB 0.915 30.611 29.700 -0.006 0.000 1.076 91 E HN 0.248 nan 8.360 nan 0.000 0.414 92 H N -0.234 118.867 119.070 0.051 0.000 2.569 92 H HA 0.528 5.074 4.556 -0.016 0.000 0.357 92 H C -0.113 175.354 175.328 0.230 0.000 1.153 92 H CA -0.724 55.399 56.048 0.126 0.000 1.193 92 H CB 1.433 31.291 29.762 0.159 0.000 1.602 92 H HN 0.392 nan 8.280 nan 0.000 0.523 93 I N -1.065 119.707 120.570 0.336 0.000 2.892 93 I HA 0.836 5.009 4.170 0.005 0.000 0.306 93 I C -0.509 175.693 176.117 0.141 0.000 1.078 93 I CA -1.591 59.891 61.300 0.303 0.000 1.032 93 I CB 2.216 40.325 38.000 0.182 0.000 1.229 93 I HN 0.634 nan 8.210 nan 0.000 0.435 94 A N 6.066 128.813 122.820 -0.121 0.000 2.454 94 A HA 0.646 4.969 4.320 0.005 0.000 0.260 94 A C -0.416 176.989 177.584 -0.299 0.000 1.106 94 A CA -0.151 51.522 52.037 -0.607 0.000 0.780 94 A CB -0.091 18.417 19.000 -0.819 0.000 1.044 94 A HN 0.671 nan 8.150 nan 0.000 0.498 95 L N 4.350 125.384 121.223 -0.315 0.000 2.362 95 L HA 0.478 4.821 4.340 0.005 0.000 0.271 95 L C -2.320 174.422 176.870 -0.214 0.000 1.002 95 L CA -2.409 52.326 54.840 -0.175 0.000 0.818 95 L CB 2.435 44.430 42.059 -0.106 0.000 1.298 95 L HN 0.455 nan 8.230 nan 0.000 0.420 96 P HA 0.098 nan 4.420 nan 0.000 0.271 96 P C -0.244 176.951 177.300 -0.174 0.000 1.216 96 P CA -0.134 62.855 63.100 -0.185 0.000 0.771 96 P CB 1.538 33.136 31.700 -0.171 0.000 0.864 97 R N 3.292 123.683 120.500 -0.183 0.000 2.048 97 R HA 0.007 4.350 4.340 0.005 0.000 0.224 97 R C 0.830 177.051 176.300 -0.131 0.000 1.163 97 R CA 0.839 56.855 56.100 -0.141 0.000 0.956 97 R CB -0.033 30.193 30.300 -0.124 0.000 0.849 97 R HN 0.395 nan 8.270 nan 0.000 0.435 117 D N 2.110 122.470 120.400 -0.066 0.000 2.264 117 D HA 0.168 4.811 4.640 0.005 0.000 0.208 117 D C 0.911 177.112 176.300 -0.166 0.000 0.966 117 D CA 1.387 55.320 54.000 -0.112 0.000 0.864 117 D CB 0.008 40.748 40.800 -0.099 0.000 0.933 117 D HN 0.729 nan 8.370 nan 0.000 0.499 118 I N -3.964 116.488 120.570 -0.197 0.000 2.934 118 I HA 0.494 4.667 4.170 0.005 0.000 0.306 118 I C -0.516 175.398 176.117 -0.338 0.000 1.110 118 I CA -0.953 60.151 61.300 -0.326 0.000 1.019 118 I CB 2.461 40.141 38.000 -0.534 0.000 1.227 118 I HN -0.450 nan 8.210 nan 0.000 0.434 119 S N 2.756 118.253 115.700 -0.338 0.000 2.475 119 S HA 0.539 5.012 4.470 0.005 0.000 0.298 119 S C -1.654 172.780 174.600 -0.276 0.000 1.119 119 S CA -0.441 57.642 58.200 -0.195 0.000 1.085 119 S CB 0.673 63.816 63.200 -0.096 0.000 1.028 119 S HN 0.557 nan 8.310 nan 0.000 0.489 120 W N 2.980 124.276 121.300 -0.008 0.000 2.298 120 W HA 0.344 5.012 4.660 0.013 0.000 0.327 120 W C -0.066 176.520 176.519 0.112 0.000 0.988 120 W CA -0.639 56.721 57.345 0.024 0.000 1.448 120 W CB 0.522 29.956 29.460 -0.043 0.000 1.243 120 W HN 0.519 nan 8.180 nan 0.000 0.388 121 D N 1.463 122.027 120.400 0.274 0.000 2.175 121 D HA 0.312 4.955 4.640 0.005 0.000 0.248 121 D C 0.027 176.417 176.300 0.151 0.000 1.047 121 D CA -0.163 53.956 54.000 0.200 0.000 0.883 121 D CB 1.427 42.274 40.800 0.078 0.000 1.180 121 D HN -0.008 nan 8.370 nan 0.000 0.438 122 S N 1.606 117.336 115.700 0.050 0.000 2.576 122 S HA 0.256 4.729 4.470 0.005 0.000 0.276 122 S C 0.448 174.982 174.600 -0.110 0.000 1.339 122 S CA -0.452 57.638 58.200 -0.185 0.000 1.039 122 S CB 0.338 63.429 63.200 -0.182 0.000 0.902 122 S HN 0.316 nan 8.310 nan 0.000 0.516 123 I N 2.753 123.238 120.570 -0.142 0.000 2.441 123 I HA 0.104 4.277 4.170 0.005 0.000 0.287 123 I C 1.110 177.174 176.117 -0.088 0.000 1.049 123 I CA -0.174 61.063 61.300 -0.104 0.000 1.381 123 I CB 1.045 38.977 38.000 -0.113 0.000 1.409 123 I HN 0.558 nan 8.210 nan 0.000 0.523 124 V N 1.162 121.037 119.914 -0.064 0.000 3.604 124 V HA 0.343 4.467 4.120 0.005 0.000 0.277 124 V C 0.411 176.482 176.094 -0.038 0.000 1.399 124 V CA 0.083 62.355 62.300 -0.047 0.000 1.034 124 V CB 0.575 32.378 31.823 -0.033 0.000 0.824 124 V HN 0.650 nan 8.190 nan 0.000 0.439 125 S N -0.140 115.534 115.700 -0.043 0.000 2.535 125 S HA 0.805 5.279 4.470 0.005 0.000 0.272 125 S C -1.416 173.163 174.600 -0.034 0.000 1.149 125 S CA -0.500 57.682 58.200 -0.029 0.000 0.888 125 S CB 1.688 64.878 63.200 -0.016 0.000 1.110 125 S HN 0.377 nan 8.310 nan 0.000 0.463 126 I N 3.488 124.050 120.570 -0.013 0.000 2.563 126 I HA 0.401 4.574 4.170 0.005 0.000 0.285 126 I C -0.708 175.444 176.117 0.058 0.000 1.123 126 I CA -0.437 60.865 61.300 0.005 0.000 1.059 126 I CB 2.180 40.165 38.000 -0.025 0.000 1.229 126 I HN 0.659 nan 8.210 nan 0.000 0.442 127 T N 1.333 115.947 114.554 0.101 0.000 2.971 127 T HA 0.360 4.713 4.350 0.005 0.000 0.304 127 T C -0.732 174.050 174.700 0.136 0.000 1.038 127 T CA -0.768 61.398 62.100 0.110 0.000 1.007 127 T CB 2.275 71.172 68.868 0.049 0.000 1.055 127 T HN 0.607 nan 8.240 nan 0.000 0.451 128 E N 1.836 122.108 120.200 0.119 0.000 2.384 128 E HA 0.242 4.595 4.350 0.005 0.000 0.266 128 E C 0.684 177.189 176.600 -0.158 0.000 1.012 128 E CA 0.291 56.585 56.400 -0.178 0.000 0.901 128 E CB 0.721 30.320 29.700 -0.169 0.000 0.967 128 E HN 0.889 nan 8.360 nan 0.000 0.435 129 T N 0.767 115.188 114.554 -0.222 0.000 3.125 129 T HA 0.461 4.814 4.350 0.005 0.000 0.252 129 T C 0.673 175.305 174.700 -0.114 0.000 0.981 129 T CA 0.182 62.212 62.100 -0.116 0.000 1.069 129 T CB 0.790 69.619 68.868 -0.064 0.000 1.091 129 T HN 0.589 nan 8.240 nan 0.000 0.460 130 G N 0.396 109.110 108.800 -0.144 0.000 2.322 130 G HA2 0.462 4.426 3.960 0.005 0.000 0.295 130 G HA3 0.462 4.426 3.960 0.005 0.000 0.295 130 G C -1.971 172.876 174.900 -0.087 0.000 1.369 130 G CA -0.472 44.569 45.100 -0.097 0.000 0.821 130 G HN 0.315 nan 8.290 nan 0.000 0.536 131 V N 0.726 120.609 119.914 -0.051 0.000 2.567 131 V HA 0.703 4.826 4.120 0.005 0.000 0.289 131 V C 0.087 176.177 176.094 -0.007 0.000 1.049 131 V CA -0.138 62.144 62.300 -0.029 0.000 0.969 131 V CB 1.214 33.026 31.823 -0.018 0.000 0.995 131 V HN 0.833 nan 8.190 nan 0.000 0.471 132 E N 1.892 122.098 120.200 0.009 0.000 2.445 132 E HA 0.398 4.751 4.350 0.005 0.000 0.279 132 E C -1.332 175.287 176.600 0.031 0.000 1.018 132 E CA -1.002 55.416 56.400 0.031 0.000 0.816 132 E CB 1.928 31.661 29.700 0.054 0.000 1.356 132 E HN 0.638 nan 8.360 nan 0.000 0.462 133 E N 0.723 120.951 120.200 0.046 0.000 2.384 133 E HA 0.254 4.608 4.350 0.005 0.000 0.266 133 E C -1.227 175.382 176.600 0.015 0.000 1.012 133 E CA 0.004 56.390 56.400 -0.023 0.000 0.901 133 E CB 1.346 31.059 29.700 0.022 0.000 0.967 133 E HN 0.103 nan 8.360 nan 0.000 0.435 134 V N 4.912 124.728 119.914 -0.164 0.000 2.823 134 V HA 0.559 4.682 4.120 0.005 0.000 0.312 134 V C -1.467 174.506 176.094 -0.200 0.000 1.072 134 V CA -0.515 61.785 62.300 0.000 0.000 0.937 134 V CB 1.095 32.949 31.823 0.051 0.000 1.013 134 V HN 0.515 nan 8.190 nan 0.000 0.430 135 F N 3.204 123.147 119.950 -0.012 0.000 2.620 135 F HA 0.794 5.324 4.527 0.004 0.000 0.320 135 F C -0.059 175.650 175.800 -0.151 0.000 1.069 135 F CA -0.740 57.202 58.000 -0.097 0.000 0.953 135 F CB 1.928 40.861 39.000 -0.110 0.000 1.322 135 F HN 0.472 nan 8.300 nan 0.000 0.479 136 D N -0.046 120.204 120.400 -0.251 0.000 2.677 136 D HA 0.759 5.402 4.640 0.005 0.000 0.298 136 D C -1.780 174.069 176.300 -0.752 0.000 1.250 136 D CA -0.245 53.568 54.000 -0.312 0.000 0.888 136 D CB 2.283 43.022 40.800 -0.103 0.000 1.397 136 D HN 0.408 nan 8.370 nan 0.000 0.461 137 L N -2.266 118.710 121.223 -0.411 0.000 2.568 137 L HA 0.785 5.128 4.340 0.005 0.000 0.257 137 L C -0.742 176.122 176.870 -0.010 0.000 1.024 137 L CA -0.633 54.005 54.840 -0.337 0.000 0.854 137 L CB 1.592 43.364 42.059 -0.479 0.000 1.460 137 L HN 0.174 nan 8.230 nan 0.000 0.409 138 T N 0.787 115.405 114.554 0.108 0.000 2.824 138 T HA 0.670 5.023 4.350 0.005 0.000 0.280 138 T C -0.900 173.811 174.700 0.018 0.000 0.995 138 T CA -0.507 61.681 62.100 0.148 0.000 1.009 138 T CB 1.772 70.755 68.868 0.192 0.000 0.955 138 T HN 0.796 nan 8.240 nan 0.000 0.452 139 V N 5.799 125.750 119.914 0.062 0.000 2.443 139 V HA 0.390 4.513 4.120 0.005 0.000 0.272 139 V C -2.816 173.199 176.094 -0.132 0.000 1.002 139 V CA -2.394 59.878 62.300 -0.047 0.000 0.840 139 V CB 1.322 33.124 31.823 -0.036 0.000 1.042 139 V HN 0.589 nan 8.190 nan 0.000 0.446 140 P HA 0.348 nan 4.420 nan 0.000 0.261 140 P C 0.924 178.018 177.300 -0.344 0.000 1.183 140 P CA 2.113 65.097 63.100 -0.192 0.000 0.761 140 P CB 0.868 32.522 31.700 -0.077 0.000 0.785 141 G N 5.228 113.707 108.800 -0.534 0.000 4.794 141 G HA2 -0.192 3.771 3.960 0.005 0.000 0.275 141 G HA3 -0.192 3.771 3.960 0.005 0.000 0.275 141 G C -1.396 173.258 174.900 -0.410 0.000 1.648 141 G CA 0.175 45.065 45.100 -0.349 0.000 1.154 141 G HN 0.462 nan 8.290 nan 0.000 0.680 142 P HA 0.097 nan 4.420 nan 0.000 0.227 142 P C 0.330 177.554 177.300 -0.127 0.000 1.161 142 P CA 1.540 64.566 63.100 -0.124 0.000 0.788 142 P CB -0.188 31.502 31.700 -0.017 0.000 0.822 143 H N 0.380 119.409 119.070 -0.067 0.000 2.820 143 H HA -0.173 4.385 4.556 0.005 0.000 0.295 143 H C 0.070 175.179 175.328 -0.366 0.000 1.187 143 H CA 1.289 57.219 56.048 -0.197 0.000 1.144 143 H CB -2.438 27.162 29.762 -0.270 0.000 1.354 143 H HN 0.559 nan 8.280 nan 0.000 0.395 144 N N -0.692 117.995 118.700 -0.022 0.000 2.825 144 N HA 0.649 5.392 4.740 0.005 0.000 0.253 144 N C -0.839 174.828 175.510 0.262 0.000 1.426 144 N CA -0.778 52.279 53.050 0.012 0.000 0.851 144 N CB 1.930 40.469 38.487 0.087 0.000 1.470 144 N HN 0.008 nan 8.380 nan 0.000 0.517 145 F N -2.990 117.006 119.950 0.077 0.000 2.741 145 F HA 0.697 5.229 4.527 0.008 0.000 0.313 145 F C -1.812 174.067 175.800 0.133 0.000 1.153 145 F CA -1.364 56.697 58.000 0.102 0.000 0.931 145 F CB 0.608 39.650 39.000 0.069 0.000 1.335 145 F HN 0.268 nan 8.300 nan 0.000 0.460 146 V N 1.936 122.021 119.914 0.285 0.000 2.406 146 V HA 0.768 4.891 4.120 0.005 0.000 0.272 146 V C 0.024 176.260 176.094 0.236 0.000 1.043 146 V CA -0.043 62.364 62.300 0.179 0.000 0.915 146 V CB 0.467 32.426 31.823 0.226 0.000 0.988 146 V HN 1.137 nan 8.190 nan 0.000 0.466 147 A N 4.001 126.886 122.820 0.110 0.000 2.398 147 A HA 0.718 5.041 4.320 0.005 0.000 0.301 147 A C 0.328 177.970 177.584 0.097 0.000 1.041 147 A CA -0.670 51.456 52.037 0.148 0.000 0.711 147 A CB 0.749 19.850 19.000 0.168 0.000 1.240 147 A HN 0.812 nan 8.150 nan 0.000 0.420 148 N N 1.825 120.580 118.700 0.092 0.000 2.721 148 N HA -0.158 4.585 4.740 0.005 0.000 0.249 148 N C -0.432 175.116 175.510 0.062 0.000 1.072 148 N CA 1.747 54.839 53.050 0.069 0.000 0.710 148 N CB -0.929 37.599 38.487 0.068 0.000 0.993 148 N HN 0.762 nan 8.380 nan 0.000 0.547 149 D N -1.986 118.452 120.400 0.064 0.000 2.870 149 D HA -0.211 4.432 4.640 0.005 0.000 0.228 149 D C -0.188 176.131 176.300 0.031 0.000 1.147 149 D CA 1.187 55.210 54.000 0.040 0.000 0.757 149 D CB -1.113 39.699 40.800 0.020 0.000 1.091 149 D HN 0.583 nan 8.370 nan 0.000 0.429 150 I N 0.379 120.982 120.570 0.055 0.000 2.647 150 I HA 0.266 4.439 4.170 0.005 0.000 0.295 150 I C 0.495 176.644 176.117 0.052 0.000 1.078 150 I CA -1.049 60.294 61.300 0.073 0.000 1.048 150 I CB 2.234 40.333 38.000 0.164 0.000 1.239 150 I HN -0.254 nan 8.210 nan 0.000 0.421 151 I N 5.882 126.476 120.570 0.041 0.000 2.452 151 I HA 0.225 4.398 4.170 0.005 0.000 0.287 151 I C 0.104 176.249 176.117 0.047 0.000 1.079 151 I CA -0.000 61.313 61.300 0.022 0.000 1.387 151 I CB 0.856 38.843 38.000 -0.023 0.000 1.404 151 I HN 0.268 nan 8.210 nan 0.000 0.522 152 V N 4.414 124.248 119.914 -0.132 0.000 2.962 152 V HA 0.504 4.627 4.120 0.005 0.000 0.313 152 V C -0.109 175.813 176.094 -0.287 0.000 1.099 152 V CA -0.921 61.222 62.300 -0.261 0.000 0.971 152 V CB 2.148 33.666 31.823 -0.510 0.000 1.028 152 V HN 0.702 nan 8.190 nan 0.000 0.430 153 H N 1.884 120.693 119.070 -0.436 0.000 2.707 153 H HA 0.704 5.263 4.556 0.004 0.000 0.359 153 H C 0.236 175.384 175.328 -0.301 0.000 1.113 153 H CA 0.811 56.443 56.048 -0.693 0.000 1.422 153 H CB 1.871 30.977 29.762 -1.093 0.000 1.443 153 H HN 1.181 nan 8.280 nan 0.000 0.591 154 A N 2.939 125.676 122.820 -0.139 0.000 2.298 154 A HA 0.291 4.614 4.320 0.005 0.000 0.302 154 A C 0.265 178.011 177.584 0.270 0.000 1.177 154 A CA -0.221 51.991 52.037 0.293 0.000 0.912 154 A CB 0.239 19.421 19.000 0.303 0.000 1.331 154 A HN 0.748 nan 8.150 nan 0.000 0.504 155 S N -0.714 115.145 115.700 0.266 0.000 2.631 155 S HA 0.179 4.652 4.470 0.005 0.000 0.311 155 S C 0.467 175.124 174.600 0.095 0.000 1.254 155 S CA 1.095 59.436 58.200 0.235 0.000 1.039 155 S CB -1.224 62.174 63.200 0.331 0.000 0.753 155 S HN 1.133 nan 8.310 nan 0.000 0.494 156 I N 0.000 120.595 120.570 0.042 0.000 2.984 156 I HA 0.000 4.173 4.170 0.005 0.000 0.288 156 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 156 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494