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 2fjc_1_C DATA FIRST_RESID 28 DATA SEQUENCE DARAIAAICE QLRQHVADLG VLYIKLHNYH WHIYGIEFKQ VHELLEEYYV DATA SEQUENCE SVTEAFDTIA ERLLQLGAQA PASMAEYLAL SGIAEETEKE ITIVSALARV DATA SEQUENCE KRDFEYLSTR FSQTQVLAAE SGDAVTDGII TDILRTLGKA IWMLGATLKA 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.300 176.300 -0.001 0.000 2.045 28 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 28 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 29 A N 2.685 125.505 122.820 -0.001 0.000 2.076 29 A HA -0.200 4.120 4.320 0.000 0.000 0.220 29 A C 2.030 179.613 177.584 -0.002 0.000 1.160 29 A CA 1.799 53.835 52.037 -0.002 0.000 0.653 29 A CB -0.156 18.843 19.000 -0.002 0.000 0.801 29 A HN 0.501 nan 8.150 nan 0.000 0.455 30 R N 0.491 120.991 120.500 -0.002 0.000 2.070 30 R HA -0.032 4.308 4.340 0.000 0.000 0.233 30 R C 2.073 178.372 176.300 -0.002 0.000 1.137 30 R CA 2.253 58.352 56.100 -0.002 0.000 0.945 30 R CB -1.016 29.284 30.300 -0.001 0.000 0.845 30 R HN 0.312 nan 8.270 nan 0.000 0.430 31 A N 0.775 123.594 122.820 -0.001 0.000 1.933 31 A HA -0.049 4.271 4.320 0.000 0.000 0.218 31 A C 2.375 179.959 177.584 0.001 0.000 1.175 31 A CA 1.650 53.688 52.037 0.001 0.000 0.628 31 A CB -0.624 18.377 19.000 0.002 0.000 0.814 31 A HN 0.417 nan 8.150 nan 0.000 0.444 32 I N -0.262 120.308 120.570 0.000 0.000 2.286 32 I HA -0.296 3.874 4.170 0.000 0.000 0.248 32 I C 2.930 179.045 176.117 -0.003 0.000 1.115 32 I CA 1.092 62.392 61.300 0.000 0.000 1.392 32 I CB -0.392 37.608 38.000 -0.001 0.000 1.065 32 I HN 0.374 nan 8.210 nan 0.000 0.418 33 A N 0.781 123.598 122.820 -0.004 0.000 1.898 33 A HA -0.088 4.232 4.320 0.000 0.000 0.216 33 A C 2.565 180.142 177.584 -0.011 0.000 1.181 33 A CA 1.661 53.694 52.037 -0.007 0.000 0.620 33 A CB -0.706 18.291 19.000 -0.006 0.000 0.819 33 A HN 0.418 nan 8.150 nan 0.000 0.442 34 A N -0.046 122.769 122.820 -0.009 0.000 1.902 34 A HA -0.065 4.255 4.320 0.000 0.000 0.217 34 A C 2.116 179.690 177.584 -0.018 0.000 1.181 34 A CA 1.501 53.530 52.037 -0.013 0.000 0.623 34 A CB -0.581 18.415 19.000 -0.007 0.000 0.818 34 A HN 0.485 nan 8.150 nan 0.000 0.443 35 I N -0.719 119.847 120.570 -0.007 0.000 2.226 35 I HA -0.312 3.859 4.170 0.000 0.000 0.245 35 I C 2.478 178.587 176.117 -0.013 0.000 1.100 35 I CA 1.070 62.370 61.300 0.000 0.000 1.374 35 I CB -0.406 37.603 38.000 0.015 0.000 1.057 35 I HN 0.376 nan 8.210 nan 0.000 0.413 36 C N 0.360 119.652 119.300 -0.013 0.000 2.425 36 C HA -0.158 4.302 4.460 0.000 0.000 0.277 36 C C 2.777 177.743 174.990 -0.039 0.000 1.280 36 C CA 0.901 59.908 59.018 -0.018 0.000 1.744 36 C CB -0.867 26.867 27.740 -0.011 0.000 1.989 36 C HN 0.480 nan 8.230 nan 0.000 0.491 37 E N 0.575 120.748 120.200 -0.045 0.000 2.077 37 E HA -0.160 4.190 4.350 0.000 0.000 0.193 37 E C 2.349 178.877 176.600 -0.120 0.000 0.989 37 E CA 1.381 57.746 56.400 -0.059 0.000 0.800 37 E CB -0.302 29.372 29.700 -0.043 0.000 0.746 37 E HN 0.519 nan 8.360 nan 0.000 0.452 38 Q N -0.435 119.270 119.800 -0.159 0.000 2.050 38 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 38 Q C 2.176 177.809 176.000 -0.611 0.000 0.980 38 Q CA 0.860 56.451 55.803 -0.352 0.000 0.840 38 Q CB -0.399 28.209 28.738 -0.216 0.000 0.898 38 Q HN 0.270 nan 8.270 nan 0.000 0.424 39 L N 0.679 121.751 121.223 -0.251 0.000 2.012 39 L HA -0.183 4.158 4.340 0.000 0.000 0.210 39 L C 2.487 179.322 176.870 -0.059 0.000 1.073 39 L CA 1.654 56.456 54.840 -0.063 0.000 0.748 39 L CB -0.782 41.298 42.059 0.036 0.000 0.891 39 L HN 0.154 nan 8.230 nan 0.000 0.431 40 R N -0.966 119.495 120.500 -0.066 0.000 2.103 40 R HA -0.260 4.080 4.340 0.000 0.000 0.242 40 R C 2.324 178.626 176.300 0.005 0.000 1.142 40 R CA 1.861 57.956 56.100 -0.008 0.000 0.960 40 R CB -0.165 30.130 30.300 -0.008 0.000 0.858 40 R HN 0.432 nan 8.270 nan 0.000 0.439 41 Q N -0.778 118.967 119.800 -0.090 0.000 2.079 41 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 41 Q C 1.716 177.725 176.000 0.016 0.000 0.974 41 Q CA 1.592 57.362 55.803 -0.055 0.000 0.840 41 Q CB 0.009 28.667 28.738 -0.134 0.000 0.898 41 Q HN 0.461 nan 8.270 nan 0.000 0.430 42 H N -0.661 118.405 119.070 -0.007 0.000 2.352 42 H HA -0.097 4.460 4.556 0.000 0.000 0.299 42 H C 2.170 177.543 175.328 0.075 0.000 1.097 42 H CA 1.633 57.672 56.048 -0.015 0.000 1.311 42 H CB -0.594 29.226 29.762 0.096 0.000 1.377 42 H HN 0.161 nan 8.280 nan 0.000 0.504 43 V N 1.214 121.238 119.914 0.184 0.000 2.287 43 V HA -0.270 3.850 4.120 0.000 0.000 0.248 43 V C 2.784 178.892 176.094 0.022 0.000 1.053 43 V CA 1.703 64.058 62.300 0.091 0.000 1.027 43 V CB -1.124 30.691 31.823 -0.013 0.000 0.646 43 V HN 0.510 nan 8.190 nan 0.000 0.447 44 A N -0.134 122.702 122.820 0.028 0.000 1.877 44 A HA -0.261 4.059 4.320 0.000 0.000 0.216 44 A C 2.031 179.590 177.584 -0.042 0.000 1.186 44 A CA 2.095 54.111 52.037 -0.034 0.000 0.620 44 A CB -0.687 18.438 19.000 0.207 0.000 0.822 44 A HN 0.542 nan 8.150 nan 0.000 0.443 45 D N -0.307 120.135 120.400 0.070 0.000 2.117 45 D HA -0.111 4.529 4.640 0.000 0.000 0.197 45 D C 1.838 178.191 176.300 0.090 0.000 0.987 45 D CA 0.891 54.950 54.000 0.098 0.000 0.829 45 D CB -0.313 40.594 40.800 0.179 0.000 0.961 45 D HN 0.223 nan 8.370 nan 0.000 0.460 46 L N 0.936 122.241 121.223 0.136 0.000 2.017 46 L HA -0.046 4.295 4.340 0.000 0.000 0.208 46 L C 2.557 179.418 176.870 -0.016 0.000 1.073 46 L CA 1.673 56.614 54.840 0.169 0.000 0.745 46 L CB -1.504 40.757 42.059 0.336 0.000 0.894 46 L HN 0.062 nan 8.230 nan 0.000 0.432 47 G N -1.244 107.440 108.800 -0.192 0.000 2.446 47 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 47 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 47 G C 1.710 176.497 174.900 -0.188 0.000 1.168 47 G CA 1.111 45.903 45.100 -0.514 0.000 0.771 47 G HN 0.291 nan 8.290 nan 0.000 0.551 48 V N 0.650 120.507 119.914 -0.094 0.000 2.358 48 V HA -0.070 4.050 4.120 0.000 0.000 0.246 48 V C 2.736 178.826 176.094 -0.007 0.000 1.047 48 V CA 1.325 63.616 62.300 -0.015 0.000 1.035 48 V CB -0.360 31.468 31.823 0.009 0.000 0.658 48 V HN 0.350 nan 8.190 nan 0.000 0.452 49 L N -1.184 120.056 121.223 0.029 0.000 2.083 49 L HA -0.226 4.114 4.340 0.000 0.000 0.209 49 L C 2.484 179.390 176.870 0.061 0.000 1.083 49 L CA 2.026 56.903 54.840 0.061 0.000 0.752 49 L CB -0.437 41.712 42.059 0.150 0.000 0.899 49 L HN 0.465 nan 8.230 nan 0.000 0.433 50 Y N 0.716 120.973 120.300 -0.072 0.000 2.114 50 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 50 Y C 2.325 178.180 175.900 -0.075 0.000 1.165 50 Y CA 2.068 60.119 58.100 -0.082 0.000 1.148 50 Y CB -0.253 38.063 38.460 -0.240 0.000 0.972 50 Y HN 0.106 nan 8.280 nan 0.000 0.504 51 I N -0.275 120.203 120.570 -0.154 0.000 2.500 51 I HA -0.225 3.945 4.170 0.000 0.000 0.252 51 I C 2.495 178.443 176.117 -0.281 0.000 1.142 51 I CA 1.175 62.304 61.300 -0.284 0.000 1.451 51 I CB -0.368 37.547 38.000 -0.142 0.000 1.093 51 I HN 0.143 nan 8.210 nan 0.000 0.430 52 K N 1.349 121.618 120.400 -0.218 0.000 2.057 52 K HA -0.150 4.170 4.320 0.000 0.000 0.207 52 K C 2.136 178.455 176.600 -0.468 0.000 1.049 52 K CA 1.289 57.381 56.287 -0.325 0.000 0.931 52 K CB -0.010 32.364 32.500 -0.210 0.000 0.714 52 K HN 0.248 nan 8.250 nan 0.000 0.440 53 L N -0.193 120.877 121.223 -0.255 0.000 2.131 53 L HA -0.185 4.155 4.340 0.000 0.000 0.210 53 L C 2.120 178.797 176.870 -0.322 0.000 1.092 53 L CA 1.224 55.978 54.840 -0.142 0.000 0.759 53 L CB -0.416 41.656 42.059 0.023 0.000 0.903 53 L HN 0.291 nan 8.230 nan 0.000 0.435 54 H N -0.976 117.675 119.070 -0.697 0.000 2.389 54 H HA -0.133 4.423 4.556 0.000 0.000 0.299 54 H C 2.223 176.870 175.328 -1.136 0.000 1.081 54 H CA 1.376 56.712 56.048 -1.187 0.000 1.345 54 H CB -0.059 28.701 29.762 -1.670 0.000 1.393 54 H HN 0.231 nan 8.280 nan 0.000 0.520 55 N N 0.251 118.604 118.700 -0.578 0.000 2.036 55 N HA -0.212 4.528 4.740 0.000 0.000 0.195 55 N C 1.394 176.850 175.510 -0.091 0.000 1.037 55 N CA 1.645 54.557 53.050 -0.230 0.000 0.855 55 N CB -0.321 38.008 38.487 -0.264 0.000 1.033 55 N HN 0.301 nan 8.380 nan 0.000 0.423 56 Y N 0.400 120.697 120.300 -0.005 0.000 2.181 56 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 56 Y C 2.591 178.519 175.900 0.047 0.000 1.146 56 Y CA 1.251 59.380 58.100 0.048 0.000 1.164 56 Y CB -1.411 37.052 38.460 0.006 0.000 0.982 56 Y HN 0.375 nan 8.280 nan 0.000 0.515 57 H N -0.928 118.104 119.070 -0.064 0.000 2.353 57 H HA -0.230 4.326 4.556 0.000 0.000 0.298 57 H C 1.562 176.986 175.328 0.160 0.000 1.103 57 H CA 2.478 58.438 56.048 -0.145 0.000 1.293 57 H CB -0.313 29.179 29.762 -0.450 0.000 1.372 57 H HN 0.223 nan 8.280 nan 0.000 0.501 58 W N -0.472 120.847 121.300 0.032 0.000 2.539 58 W HA 0.062 4.722 4.660 0.000 0.000 0.281 58 W C 1.627 178.084 176.519 -0.104 0.000 1.220 58 W CA 1.019 58.285 57.345 -0.131 0.000 1.332 58 W CB -0.826 28.367 29.460 -0.443 0.000 1.095 58 W HN 0.494 nan 8.180 nan 0.000 0.571 59 H N -0.397 118.959 119.070 0.476 0.000 2.586 59 H HA 0.158 4.714 4.556 0.000 0.000 0.273 59 H C 1.047 176.609 175.328 0.389 0.000 0.997 59 H CA -0.236 56.038 56.048 0.377 0.000 1.177 59 H CB 0.090 30.041 29.762 0.316 0.000 1.471 59 H HN -0.082 nan 8.280 nan 0.000 0.538 60 I N -0.676 120.179 120.570 0.475 0.000 3.004 60 I HA 0.212 4.382 4.170 0.000 0.000 0.287 60 I C -0.412 175.998 176.117 0.488 0.000 1.144 60 I CA -0.824 60.699 61.300 0.371 0.000 1.353 60 I CB 0.400 38.545 38.000 0.243 0.000 1.417 60 I HN 0.006 nan 8.210 nan 0.000 0.602 61 Y N 1.070 121.517 120.300 0.244 0.000 2.609 61 Y HA 0.897 5.447 4.550 0.000 0.000 0.336 61 Y C -0.427 175.553 175.900 0.133 0.000 1.129 61 Y CA -0.679 57.508 58.100 0.146 0.000 1.040 61 Y CB 1.218 39.697 38.460 0.032 0.000 1.310 61 Y HN 1.155 nan 8.280 nan 0.000 0.460 62 G N 1.555 110.482 108.800 0.212 0.000 2.326 62 G HA2 0.057 4.017 3.960 0.000 0.000 0.413 62 G HA3 0.057 4.017 3.960 0.000 0.000 0.413 62 G C -0.631 174.345 174.900 0.127 0.000 1.444 62 G CA -0.447 44.713 45.100 0.099 0.000 1.002 62 G HN 0.862 nan 8.290 nan 0.000 0.649 63 I N 0.329 120.946 120.570 0.079 0.000 2.399 63 I HA -0.087 4.084 4.170 0.000 0.000 0.254 63 I C 2.085 178.248 176.117 0.077 0.000 1.146 63 I CA 1.861 63.202 61.300 0.070 0.000 1.412 63 I CB -0.473 37.551 38.000 0.039 0.000 1.076 63 I HN 0.682 nan 8.210 nan 0.000 0.432 64 E N -0.560 119.675 120.200 0.059 0.000 2.476 64 E HA -0.084 4.266 4.350 0.000 0.000 0.191 64 E C 1.486 178.114 176.600 0.047 0.000 1.064 64 E CA -0.168 56.250 56.400 0.031 0.000 0.866 64 E CB -0.542 29.148 29.700 -0.017 0.000 0.952 64 E HN 0.328 nan 8.360 nan 0.000 0.492 65 F N 2.370 122.310 119.950 -0.016 0.000 2.039 65 F HA -0.420 4.107 4.527 0.000 0.000 0.296 65 F C 2.121 177.926 175.800 0.009 0.000 1.119 65 F CA 2.257 60.254 58.000 -0.005 0.000 1.211 65 F CB -0.105 38.890 39.000 -0.009 0.000 0.956 65 F HN -0.042 nan 8.300 nan 0.000 0.496 66 K N -0.559 119.804 120.400 -0.061 0.000 2.044 66 K HA -0.299 4.022 4.320 0.000 0.000 0.210 66 K C 2.062 178.568 176.600 -0.157 0.000 1.049 66 K CA 2.086 58.289 56.287 -0.139 0.000 0.927 66 K CB -0.219 32.301 32.500 0.033 0.000 0.713 66 K HN 0.344 nan 8.250 nan 0.000 0.443 67 Q N 0.057 119.791 119.800 -0.111 0.000 2.050 67 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 67 Q C 2.097 177.997 176.000 -0.167 0.000 0.980 67 Q CA 1.570 57.305 55.803 -0.115 0.000 0.840 67 Q CB -0.238 28.449 28.738 -0.085 0.000 0.898 67 Q HN 0.142 nan 8.270 nan 0.000 0.424 68 V N -0.011 119.792 119.914 -0.185 0.000 2.427 68 V HA -0.255 3.865 4.120 0.000 0.000 0.248 68 V C 2.112 178.067 176.094 -0.232 0.000 1.051 68 V CA 1.997 64.178 62.300 -0.199 0.000 1.048 68 V CB -0.659 31.072 31.823 -0.154 0.000 0.666 68 V HN 0.448 nan 8.190 nan 0.000 0.456 69 H N 0.898 119.680 119.070 -0.481 0.000 2.319 69 H HA -0.201 4.355 4.556 0.000 0.000 0.297 69 H C 2.280 177.496 175.328 -0.188 0.000 1.097 69 H CA 2.434 58.175 56.048 -0.511 0.000 1.285 69 H CB 0.016 29.176 29.762 -1.003 0.000 1.368 69 H HN 0.517 nan 8.280 nan 0.000 0.495 70 E N -0.624 119.463 120.200 -0.189 0.000 2.107 70 E HA -0.104 4.246 4.350 0.000 0.000 0.191 70 E C 2.158 178.568 176.600 -0.316 0.000 0.982 70 E CA 0.833 57.108 56.400 -0.208 0.000 0.809 70 E CB -0.072 29.552 29.700 -0.126 0.000 0.756 70 E HN 0.361 nan 8.360 nan 0.000 0.459 71 L N 0.769 121.790 121.223 -0.337 0.000 2.046 71 L HA -0.173 4.167 4.340 0.000 0.000 0.208 71 L C 1.909 178.371 176.870 -0.679 0.000 1.077 71 L CA 1.457 55.992 54.840 -0.509 0.000 0.747 71 L CB -0.342 41.430 42.059 -0.478 0.000 0.896 71 L HN 0.114 nan 8.230 nan 0.000 0.432 72 L N 0.016 120.971 121.223 -0.447 0.000 2.079 72 L HA -0.213 4.127 4.340 0.000 0.000 0.210 72 L C 2.618 179.152 176.870 -0.560 0.000 1.081 72 L CA 1.963 56.622 54.840 -0.301 0.000 0.752 72 L CB -1.358 40.650 42.059 -0.086 0.000 0.896 72 L HN 0.575 nan 8.230 nan 0.000 0.433 73 E N -0.342 119.357 120.200 -0.835 0.000 2.072 73 E HA -0.212 4.138 4.350 0.000 0.000 0.191 73 E C 1.942 177.917 176.600 -1.041 0.000 0.985 73 E CA 1.056 56.530 56.400 -1.544 0.000 0.801 73 E CB 0.056 29.132 29.700 -1.039 0.000 0.750 73 E HN 0.526 nan 8.360 nan 0.000 0.452 74 E N -0.519 119.336 120.200 -0.574 0.000 2.085 74 E HA -0.217 4.133 4.350 0.000 0.000 0.194 74 E C 1.966 178.490 176.600 -0.125 0.000 0.994 74 E CA 1.319 57.528 56.400 -0.319 0.000 0.801 74 E CB -0.159 29.375 29.700 -0.277 0.000 0.743 74 E HN 0.376 nan 8.360 nan 0.000 0.453 75 Y N -0.120 120.069 120.300 -0.186 0.000 2.114 75 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 75 Y C 2.381 178.315 175.900 0.056 0.000 1.143 75 Y CA 1.226 59.331 58.100 0.009 0.000 1.135 75 Y CB -1.303 37.244 38.460 0.145 0.000 0.980 75 Y HN 0.304 nan 8.280 nan 0.000 0.499 76 Y N -1.716 118.640 120.300 0.094 0.000 2.421 76 Y HA 0.039 4.590 4.550 0.000 0.000 0.292 76 Y C 2.093 178.109 175.900 0.193 0.000 1.136 76 Y CA 0.175 58.312 58.100 0.062 0.000 1.255 76 Y CB -1.555 36.703 38.460 -0.336 0.000 0.991 76 Y HN -0.115 nan 8.280 nan 0.000 0.552 77 V N 0.006 120.034 119.914 0.189 0.000 2.379 77 V HA -0.236 3.884 4.120 0.000 0.000 0.245 77 V C 2.737 178.927 176.094 0.160 0.000 1.044 77 V CA 2.026 64.446 62.300 0.200 0.000 1.036 77 V CB -0.750 31.079 31.823 0.009 0.000 0.664 77 V HN 0.598 nan 8.190 nan 0.000 0.453 78 S N -0.501 115.272 115.700 0.120 0.000 2.368 78 S HA -0.157 4.313 4.470 0.000 0.000 0.224 78 S C 2.004 176.668 174.600 0.107 0.000 1.029 78 S CA 1.837 60.091 58.200 0.089 0.000 0.988 78 S CB -0.137 63.108 63.200 0.076 0.000 0.838 78 S HN 0.299 nan 8.310 nan 0.000 0.462 79 V N 0.912 120.935 119.914 0.182 0.000 2.343 79 V HA -0.113 4.007 4.120 0.000 0.000 0.247 79 V C 2.745 178.951 176.094 0.188 0.000 1.051 79 V CA 2.279 64.699 62.300 0.201 0.000 1.036 79 V CB -1.107 30.892 31.823 0.292 0.000 0.654 79 V HN 0.591 nan 8.190 nan 0.000 0.451 80 T N -1.210 113.451 114.554 0.179 0.000 2.962 80 T HA -0.170 4.180 4.350 0.000 0.000 0.270 80 T C 1.826 176.607 174.700 0.135 0.000 1.088 80 T CA 1.571 63.678 62.100 0.011 0.000 1.127 80 T CB -0.077 68.661 68.868 -0.216 0.000 0.883 80 T HN 0.663 nan 8.240 nan 0.000 0.493 81 E N 0.055 120.325 120.200 0.117 0.000 2.046 81 E HA -0.031 4.319 4.350 0.000 0.000 0.190 81 E C 2.357 179.000 176.600 0.073 0.000 0.982 81 E CA 0.900 57.348 56.400 0.081 0.000 0.800 81 E CB -0.227 29.503 29.700 0.050 0.000 0.756 81 E HN 0.509 nan 8.360 nan 0.000 0.449 82 A N 0.733 123.596 122.820 0.071 0.000 1.933 82 A HA -0.170 4.150 4.320 0.000 0.000 0.218 82 A C 1.981 179.633 177.584 0.113 0.000 1.175 82 A CA 1.213 53.272 52.037 0.037 0.000 0.628 82 A CB -0.895 18.103 19.000 -0.004 0.000 0.814 82 A HN 0.516 nan 8.150 nan 0.000 0.444 83 F N 1.222 121.172 119.950 0.001 0.000 2.065 83 F HA -0.243 4.284 4.527 0.000 0.000 0.298 83 F C 1.831 177.625 175.800 -0.011 0.000 1.112 83 F CA 2.387 60.381 58.000 -0.011 0.000 1.212 83 F CB -0.459 38.494 39.000 -0.079 0.000 0.975 83 F HN 0.346 nan 8.300 nan 0.000 0.476 84 D N -0.743 119.682 120.400 0.043 0.000 2.123 84 D HA -0.159 4.481 4.640 0.000 0.000 0.200 84 D C 2.393 178.645 176.300 -0.081 0.000 0.976 84 D CA 2.067 56.022 54.000 -0.076 0.000 0.831 84 D CB -0.313 40.511 40.800 0.041 0.000 0.974 84 D HN 0.451 nan 8.370 nan 0.000 0.469 85 T N -1.525 113.008 114.554 -0.035 0.000 2.821 85 T HA -0.083 4.267 4.350 0.000 0.000 0.267 85 T C 2.258 176.933 174.700 -0.042 0.000 1.046 85 T CA 0.785 62.862 62.100 -0.037 0.000 1.139 85 T CB -0.561 68.288 68.868 -0.033 0.000 0.871 85 T HN 0.175 nan 8.240 nan 0.000 0.454 86 I N 1.664 122.213 120.570 -0.035 0.000 2.252 86 I HA -0.044 4.126 4.170 0.000 0.000 0.245 86 I C 3.216 179.309 176.117 -0.039 0.000 1.102 86 I CA 1.067 62.368 61.300 0.000 0.000 1.385 86 I CB -0.583 37.469 38.000 0.087 0.000 1.064 86 I HN 0.369 nan 8.210 nan 0.000 0.414 87 A N 0.585 123.325 122.820 -0.134 0.000 1.902 87 A HA -0.223 4.097 4.320 0.000 0.000 0.217 87 A C 2.152 179.679 177.584 -0.095 0.000 1.181 87 A CA 1.666 53.604 52.037 -0.165 0.000 0.623 87 A CB -0.548 18.248 19.000 -0.339 0.000 0.818 87 A HN 0.471 nan 8.150 nan 0.000 0.443 88 E N -1.062 119.088 120.200 -0.083 0.000 2.208 88 E HA -0.164 4.186 4.350 0.000 0.000 0.193 88 E C 2.184 178.765 176.600 -0.032 0.000 0.988 88 E CA 0.889 57.258 56.400 -0.051 0.000 0.828 88 E CB -0.102 29.572 29.700 -0.043 0.000 0.763 88 E HN 0.443 nan 8.360 nan 0.000 0.478 89 R N 1.391 121.876 120.500 -0.026 0.000 2.092 89 R HA -0.103 4.237 4.340 0.000 0.000 0.231 89 R C 2.087 178.383 176.300 -0.007 0.000 1.119 89 R CA 0.787 56.880 56.100 -0.011 0.000 0.970 89 R CB -0.724 29.576 30.300 -0.000 0.000 0.864 89 R HN 0.152 nan 8.270 nan 0.000 0.440 90 L N 0.326 121.544 121.223 -0.010 0.000 2.042 90 L HA -0.068 4.272 4.340 0.000 0.000 0.210 90 L C 1.979 178.841 176.870 -0.012 0.000 1.076 90 L CA 1.719 56.554 54.840 -0.008 0.000 0.749 90 L CB -0.560 41.492 42.059 -0.012 0.000 0.893 90 L HN 0.279 nan 8.230 nan 0.000 0.432 91 L N -1.283 119.928 121.223 -0.019 0.000 2.046 91 L HA -0.251 4.090 4.340 0.000 0.000 0.208 91 L C 2.578 179.441 176.870 -0.012 0.000 1.077 91 L CA 1.347 56.176 54.840 -0.017 0.000 0.747 91 L CB -0.582 41.464 42.059 -0.022 0.000 0.896 91 L HN 0.372 nan 8.230 nan 0.000 0.432 92 Q N -0.065 119.727 119.800 -0.012 0.000 2.170 92 Q HA -0.151 4.190 4.340 0.000 0.000 0.203 92 Q C 2.068 178.064 176.000 -0.006 0.000 0.976 92 Q CA 1.109 56.906 55.803 -0.009 0.000 0.858 92 Q CB -0.109 28.624 28.738 -0.009 0.000 0.907 92 Q HN 0.522 nan 8.270 nan 0.000 0.433 93 L N -0.405 120.815 121.223 -0.005 0.000 2.650 93 L HA 0.052 4.392 4.340 0.000 0.000 0.235 93 L C 1.065 177.933 176.870 -0.004 0.000 1.149 93 L CA 0.484 55.322 54.840 -0.003 0.000 0.887 93 L CB -0.310 41.748 42.059 -0.001 0.000 1.021 93 L HN 0.488 nan 8.230 nan 0.000 0.441 94 G N -0.502 108.295 108.800 -0.006 0.000 2.176 94 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 94 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 94 G C 0.320 175.217 174.900 -0.006 0.000 0.979 94 G CA 0.074 45.171 45.100 -0.005 0.000 0.641 94 G HN 0.519 nan 8.290 nan 0.000 0.530 95 A N -0.585 122.231 122.820 -0.007 0.000 2.248 95 A HA 0.851 5.171 4.320 0.000 0.000 0.316 95 A C 0.239 177.818 177.584 -0.008 0.000 1.101 95 A CA -0.286 51.747 52.037 -0.007 0.000 0.875 95 A CB 0.712 19.709 19.000 -0.006 0.000 1.207 95 A HN 0.420 nan 8.150 nan 0.000 0.504 96 Q N -0.341 119.455 119.800 -0.007 0.000 2.306 96 Q HA 0.581 4.921 4.340 0.000 0.000 0.265 96 Q C -0.507 175.489 176.000 -0.006 0.000 1.022 96 Q CA -0.762 55.036 55.803 -0.008 0.000 0.853 96 Q CB 2.100 30.833 28.738 -0.008 0.000 1.327 96 Q HN 0.822 nan 8.270 nan 0.000 0.449 97 A N 3.199 126.013 122.820 -0.009 0.000 2.327 97 A HA 0.521 4.841 4.320 0.000 0.000 0.283 97 A C -2.108 175.492 177.584 0.026 0.000 1.127 97 A CA -1.357 50.679 52.037 -0.001 0.000 0.810 97 A CB -0.082 18.896 19.000 -0.037 0.000 1.066 97 A HN 0.456 nan 8.150 nan 0.000 0.492 98 P HA 0.280 nan 4.420 nan 0.000 0.267 98 P C -0.440 176.895 177.300 0.059 0.000 1.209 98 P CA 0.292 63.433 63.100 0.069 0.000 0.763 98 P CB 1.136 32.948 31.700 0.186 0.000 0.816 99 A N 2.357 125.106 122.820 -0.118 0.000 3.308 99 A HA 0.527 4.848 4.320 0.000 0.000 0.275 99 A C -0.011 177.429 177.584 -0.239 0.000 0.950 99 A CA -0.257 51.721 52.037 -0.099 0.000 0.987 99 A CB -0.140 18.862 19.000 0.003 0.000 1.146 99 A HN 0.609 nan 8.150 nan 0.000 0.488 100 S N -1.050 114.286 115.700 -0.607 0.000 2.565 100 S HA 0.465 4.935 4.470 0.000 0.000 0.274 100 S C 0.579 174.822 174.600 -0.595 0.000 1.144 100 S CA -0.554 57.404 58.200 -0.404 0.000 0.849 100 S CB 0.553 63.617 63.200 -0.227 0.000 1.103 100 S HN 0.185 nan 8.310 nan 0.000 0.455 101 M N 1.713 121.188 119.600 -0.207 0.000 2.159 101 M HA -0.038 4.442 4.480 0.000 0.000 0.263 101 M C 2.507 178.783 176.300 -0.040 0.000 1.063 101 M CA 1.989 57.275 55.300 -0.023 0.000 1.110 101 M CB -0.860 31.776 32.600 0.060 0.000 1.374 101 M HN 0.937 nan 8.290 nan 0.000 0.411 102 A N 0.849 123.622 122.820 -0.078 0.000 1.883 102 A HA -0.210 4.111 4.320 0.000 0.000 0.217 102 A C 1.938 179.493 177.584 -0.048 0.000 1.186 102 A CA 1.988 53.998 52.037 -0.045 0.000 0.624 102 A CB -0.734 18.237 19.000 -0.048 0.000 0.822 102 A HN 0.558 nan 8.150 nan 0.000 0.444 103 E N -1.290 118.831 120.200 -0.130 0.000 2.077 103 E HA -0.195 4.155 4.350 0.000 0.000 0.193 103 E C 1.927 178.553 176.600 0.043 0.000 0.989 103 E CA 1.420 57.768 56.400 -0.086 0.000 0.800 103 E CB -0.368 29.235 29.700 -0.162 0.000 0.746 103 E HN 0.750 nan 8.360 nan 0.000 0.452 104 Y N 0.891 121.226 120.300 0.058 0.000 2.128 104 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 104 Y C 2.211 178.141 175.900 0.050 0.000 1.154 104 Y CA 0.697 58.839 58.100 0.070 0.000 1.149 104 Y CB -0.809 37.705 38.460 0.091 0.000 0.976 104 Y HN 0.031 nan 8.280 nan 0.000 0.505 105 L N -0.919 120.419 121.223 0.191 0.000 2.191 105 L HA -0.191 4.149 4.340 0.000 0.000 0.212 105 L C 2.487 179.405 176.870 0.079 0.000 1.103 105 L CA 1.046 55.951 54.840 0.109 0.000 0.769 105 L CB -0.667 41.435 42.059 0.072 0.000 0.908 105 L HN 0.207 nan 8.230 nan 0.000 0.438 106 A N -0.455 122.410 122.820 0.075 0.000 2.021 106 A HA 0.016 4.336 4.320 0.000 0.000 0.216 106 A C 2.113 179.735 177.584 0.063 0.000 1.163 106 A CA 0.855 52.924 52.037 0.053 0.000 0.676 106 A CB -0.158 18.863 19.000 0.034 0.000 0.818 106 A HN 0.373 nan 8.150 nan 0.000 0.453 107 L N -1.178 120.102 121.223 0.096 0.000 2.408 107 L HA 0.124 4.465 4.340 0.000 0.000 0.215 107 L C 1.384 178.310 176.870 0.094 0.000 1.081 107 L CA 0.127 55.022 54.840 0.093 0.000 0.840 107 L CB -0.088 42.043 42.059 0.119 0.000 1.002 107 L HN 0.287 nan 8.230 nan 0.000 0.468 108 S N 0.299 116.063 115.700 0.107 0.000 2.560 108 S HA 0.187 4.657 4.470 0.000 0.000 0.284 108 S C 1.102 175.728 174.600 0.044 0.000 1.327 108 S CA 0.082 58.333 58.200 0.084 0.000 1.055 108 S CB 1.259 64.503 63.200 0.074 0.000 0.868 108 S HN 0.318 nan 8.310 nan 0.000 0.506 109 G N 3.981 112.805 108.800 0.040 0.000 3.233 109 G HA2 0.286 4.246 3.960 0.000 0.000 0.234 109 G HA3 0.286 4.246 3.960 0.000 0.000 0.234 109 G C 0.105 174.805 174.900 -0.334 0.000 1.137 109 G CA -0.254 44.814 45.100 -0.053 0.000 0.763 109 G HN 0.674 nan 8.290 nan 0.000 0.549 110 I N 1.767 122.196 120.570 -0.234 0.000 2.354 110 I HA 0.467 4.637 4.170 0.000 0.000 0.292 110 I C 0.440 176.483 176.117 -0.122 0.000 0.989 110 I CA -0.924 60.222 61.300 -0.255 0.000 1.188 110 I CB 1.923 39.829 38.000 -0.157 0.000 1.342 110 I HN 0.023 nan 8.210 nan 0.000 0.457 111 A N 6.454 129.205 122.820 -0.114 0.000 2.388 111 A HA 0.308 4.628 4.320 0.000 0.000 0.257 111 A C 0.147 177.709 177.584 -0.037 0.000 1.095 111 A CA -0.395 51.608 52.037 -0.057 0.000 0.791 111 A CB 0.228 19.200 19.000 -0.046 0.000 1.029 111 A HN 0.739 nan 8.150 nan 0.000 0.489 112 E N 0.651 120.838 120.200 -0.022 0.000 2.373 112 E HA 0.167 4.517 4.350 0.000 0.000 0.263 112 E C -0.536 176.053 176.600 -0.019 0.000 1.073 112 E CA -0.337 56.048 56.400 -0.025 0.000 0.894 112 E CB 0.733 30.427 29.700 -0.010 0.000 1.008 112 E HN 0.627 nan 8.360 nan 0.000 0.420 113 E N 1.181 121.352 120.200 -0.048 0.000 2.180 113 E HA 0.009 4.359 4.350 0.000 0.000 0.283 113 E C 0.426 177.029 176.600 0.004 0.000 1.061 113 E CA 0.024 56.411 56.400 -0.022 0.000 0.861 113 E CB 0.654 30.272 29.700 -0.137 0.000 1.056 113 E HN 0.524 nan 8.360 nan 0.000 0.407 114 T N 0.587 115.157 114.554 0.026 0.000 3.051 114 T HA 0.009 4.359 4.350 0.000 0.000 0.255 114 T C 0.543 175.258 174.700 0.025 0.000 1.085 114 T CA 0.180 62.294 62.100 0.024 0.000 1.109 114 T CB -0.244 68.636 68.868 0.019 0.000 0.921 114 T HN 0.536 nan 8.240 nan 0.000 0.488 115 E N 1.082 121.309 120.200 0.045 0.000 2.283 115 E HA 0.593 4.943 4.350 0.000 0.000 0.271 115 E C -1.034 175.586 176.600 0.033 0.000 1.031 115 E CA -1.039 55.384 56.400 0.038 0.000 0.868 115 E CB 1.066 30.803 29.700 0.063 0.000 1.094 115 E HN -0.000 nan 8.360 nan 0.000 0.401 116 K N 0.472 120.841 120.400 -0.052 0.000 2.313 116 K HA 0.255 4.575 4.320 0.000 0.000 0.235 116 K C -1.229 175.363 176.600 -0.013 0.000 1.035 116 K CA -0.851 55.301 56.287 -0.226 0.000 0.868 116 K CB 1.238 33.384 32.500 -0.591 0.000 1.232 116 K HN 0.744 nan 8.250 nan 0.000 0.459 117 E N 0.935 121.198 120.200 0.106 0.000 5.041 117 E HA -0.224 4.126 4.350 0.000 0.000 0.185 117 E C -1.497 175.300 176.600 0.328 0.000 1.775 117 E CA 0.145 56.688 56.400 0.239 0.000 1.128 117 E CB -0.485 29.262 29.700 0.079 0.000 1.025 117 E HN 0.521 nan 8.360 nan 0.000 0.332 118 I N 3.299 124.120 120.570 0.417 0.000 2.802 118 I HA 0.374 4.544 4.170 0.000 0.000 0.298 118 I C 0.175 176.298 176.117 0.009 0.000 1.176 118 I CA -0.669 60.785 61.300 0.257 0.000 1.025 118 I CB 2.127 40.263 38.000 0.228 0.000 1.243 118 I HN 0.357 nan 8.210 nan 0.000 0.424 119 T N 5.981 120.443 114.554 -0.152 0.000 2.903 119 T HA 0.229 4.579 4.350 0.000 0.000 0.314 119 T C 1.467 176.003 174.700 -0.273 0.000 1.078 119 T CA 0.172 62.026 62.100 -0.409 0.000 1.114 119 T CB 0.683 69.417 68.868 -0.223 0.000 0.987 119 T HN 0.429 nan 8.240 nan 0.000 0.548 120 I N 2.558 122.958 120.570 -0.282 0.000 2.179 120 I HA -0.177 3.993 4.170 0.000 0.000 0.242 120 I C 2.543 178.561 176.117 -0.165 0.000 1.088 120 I CA 1.303 62.498 61.300 -0.175 0.000 1.357 120 I CB -0.409 37.513 38.000 -0.130 0.000 1.051 120 I HN 0.606 nan 8.210 nan 0.000 0.409 121 V N -2.658 117.167 119.914 -0.148 0.000 2.407 121 V HA -0.229 3.892 4.120 0.000 0.000 0.248 121 V C 2.413 178.422 176.094 -0.142 0.000 1.055 121 V CA 2.144 64.368 62.300 -0.126 0.000 1.049 121 V CB -0.840 30.926 31.823 -0.095 0.000 0.662 121 V HN 0.366 nan 8.190 nan 0.000 0.455 122 S N 0.630 116.242 115.700 -0.148 0.000 2.368 122 S HA -0.041 4.429 4.470 0.000 0.000 0.224 122 S C 2.151 176.602 174.600 -0.249 0.000 1.029 122 S CA 1.604 59.717 58.200 -0.146 0.000 0.988 122 S CB -0.528 62.614 63.200 -0.098 0.000 0.838 122 S HN 0.960 nan 8.310 nan 0.000 0.462 123 A N 1.465 124.083 122.820 -0.336 0.000 1.873 123 A HA 0.088 4.408 4.320 0.000 0.000 0.215 123 A C 2.181 179.410 177.584 -0.592 0.000 1.186 123 A CA 1.271 52.890 52.037 -0.697 0.000 0.616 123 A CB -0.779 17.874 19.000 -0.579 0.000 0.823 123 A HN 0.558 nan 8.150 nan 0.000 0.442 124 L N -0.754 120.273 121.223 -0.327 0.000 2.046 124 L HA -0.194 4.146 4.340 0.000 0.000 0.208 124 L C 3.108 179.853 176.870 -0.209 0.000 1.077 124 L CA 1.039 55.746 54.840 -0.222 0.000 0.747 124 L CB -0.641 41.336 42.059 -0.136 0.000 0.896 124 L HN 0.448 nan 8.230 nan 0.000 0.432 125 A N 0.326 123.034 122.820 -0.186 0.000 1.908 125 A HA -0.222 4.098 4.320 0.000 0.000 0.218 125 A C 2.388 179.882 177.584 -0.150 0.000 1.181 125 A CA 1.621 53.577 52.037 -0.136 0.000 0.627 125 A CB -0.456 18.480 19.000 -0.107 0.000 0.818 125 A HN 0.351 nan 8.150 nan 0.000 0.445 126 R N -0.527 119.846 120.500 -0.212 0.000 2.075 126 R HA -0.080 4.260 4.340 0.000 0.000 0.232 126 R C 2.207 178.399 176.300 -0.181 0.000 1.126 126 R CA 1.497 57.496 56.100 -0.167 0.000 0.963 126 R CB -0.715 29.484 30.300 -0.168 0.000 0.858 126 R HN 0.596 nan 8.270 nan 0.000 0.435 127 V N 0.055 119.790 119.914 -0.298 0.000 2.427 127 V HA -0.190 3.930 4.120 0.000 0.000 0.248 127 V C 2.190 177.928 176.094 -0.593 0.000 1.051 127 V CA 1.794 63.813 62.300 -0.469 0.000 1.048 127 V CB -0.485 30.999 31.823 -0.564 0.000 0.666 127 V HN 0.200 nan 8.190 nan 0.000 0.456 128 K N 0.297 120.503 120.400 -0.323 0.000 2.057 128 K HA -0.216 4.104 4.320 0.000 0.000 0.207 128 K C 2.554 179.140 176.600 -0.023 0.000 1.049 128 K CA 1.833 58.043 56.287 -0.128 0.000 0.931 128 K CB -0.290 32.178 32.500 -0.053 0.000 0.714 128 K HN 0.479 nan 8.250 nan 0.000 0.440 129 R N 0.355 120.829 120.500 -0.043 0.000 2.081 129 R HA -0.132 4.208 4.340 0.000 0.000 0.235 129 R C 1.635 177.981 176.300 0.077 0.000 1.131 129 R CA 1.995 58.108 56.100 0.022 0.000 0.960 129 R CB -0.085 30.213 30.300 -0.003 0.000 0.856 129 R HN 0.293 nan 8.270 nan 0.000 0.436 130 D N -0.425 119.989 120.400 0.024 0.000 2.178 130 D HA -0.145 4.495 4.640 0.000 0.000 0.202 130 D C 1.658 178.139 176.300 0.301 0.000 0.974 130 D CA 0.914 54.980 54.000 0.110 0.000 0.841 130 D CB -0.111 40.703 40.800 0.023 0.000 0.953 130 D HN 0.137 nan 8.370 nan 0.000 0.478 131 F N 1.612 121.597 119.950 0.058 0.000 2.186 131 F HA -0.038 4.489 4.527 0.000 0.000 0.299 131 F C 2.315 178.158 175.800 0.072 0.000 1.090 131 F CA 0.624 58.648 58.000 0.039 0.000 1.307 131 F CB -0.766 38.205 39.000 -0.048 0.000 1.019 131 F HN 0.044 nan 8.300 nan 0.000 0.489 132 E N -1.189 119.174 120.200 0.272 0.000 2.072 132 E HA -0.262 4.088 4.350 0.000 0.000 0.191 132 E C 2.057 178.749 176.600 0.153 0.000 0.985 132 E CA 1.332 57.836 56.400 0.174 0.000 0.801 132 E CB -0.547 29.234 29.700 0.135 0.000 0.750 132 E HN 0.491 nan 8.360 nan 0.000 0.452 133 Y N 1.534 121.878 120.300 0.073 0.000 2.145 133 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 133 Y C 1.930 177.836 175.900 0.010 0.000 1.145 133 Y CA 1.390 59.513 58.100 0.037 0.000 1.148 133 Y CB -0.234 38.244 38.460 0.030 0.000 0.981 133 Y HN -0.059 nan 8.280 nan 0.000 0.507 134 L N -0.670 120.600 121.223 0.077 0.000 2.083 134 L HA -0.242 4.098 4.340 0.000 0.000 0.209 134 L C 2.857 179.665 176.870 -0.104 0.000 1.083 134 L CA 1.642 56.405 54.840 -0.130 0.000 0.752 134 L CB -0.805 41.347 42.059 0.155 0.000 0.899 134 L HN 0.303 nan 8.230 nan 0.000 0.433 135 S N -0.579 115.164 115.700 0.071 0.000 2.359 135 S HA -0.218 4.252 4.470 0.000 0.000 0.224 135 S C 2.130 176.740 174.600 0.017 0.000 1.035 135 S CA 2.160 60.421 58.200 0.100 0.000 1.018 135 S CB -0.287 62.958 63.200 0.076 0.000 0.876 135 S HN 0.662 nan 8.310 nan 0.000 0.448 136 T N 0.252 114.768 114.554 -0.063 0.000 2.821 136 T HA -0.004 4.346 4.350 0.000 0.000 0.267 136 T C 1.987 176.609 174.700 -0.131 0.000 1.046 136 T CA 0.622 62.673 62.100 -0.080 0.000 1.139 136 T CB -0.383 68.434 68.868 -0.086 0.000 0.871 136 T HN 0.239 nan 8.240 nan 0.000 0.454 137 R N 0.456 120.782 120.500 -0.289 0.000 2.073 137 R HA 0.065 4.405 4.340 0.000 0.000 0.234 137 R C 2.179 178.412 176.300 -0.110 0.000 1.134 137 R CA 1.089 57.018 56.100 -0.285 0.000 0.952 137 R CB -1.201 28.782 30.300 -0.528 0.000 0.850 137 R HN 0.455 nan 8.270 nan 0.000 0.433 138 F N 1.331 121.193 119.950 -0.146 0.000 2.171 138 F HA -0.102 4.426 4.527 0.000 0.000 0.300 138 F C 2.623 178.379 175.800 -0.075 0.000 1.090 138 F CA 1.023 58.901 58.000 -0.204 0.000 1.293 138 F CB -0.678 38.159 39.000 -0.272 0.000 1.013 138 F HN -0.049 nan 8.300 nan 0.000 0.486 139 S N -0.397 115.373 115.700 0.118 0.000 2.383 139 S HA -0.240 4.230 4.470 0.000 0.000 0.229 139 S C 1.953 176.586 174.600 0.054 0.000 1.030 139 S CA 1.285 59.523 58.200 0.062 0.000 1.002 139 S CB -0.395 62.822 63.200 0.029 0.000 0.829 139 S HN 0.489 nan 8.310 nan 0.000 0.467 140 Q N 0.265 120.093 119.800 0.047 0.000 2.084 140 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 140 Q C 2.275 178.315 176.000 0.066 0.000 0.978 140 Q CA 1.663 57.489 55.803 0.039 0.000 0.844 140 Q CB -0.532 28.216 28.738 0.016 0.000 0.898 140 Q HN 0.465 nan 8.270 nan 0.000 0.426 141 T N 1.208 115.840 114.554 0.130 0.000 2.777 141 T HA -0.195 4.155 4.350 0.000 0.000 0.266 141 T C 1.795 176.558 174.700 0.105 0.000 1.040 141 T CA 1.548 63.742 62.100 0.157 0.000 1.141 141 T CB -0.206 68.870 68.868 0.346 0.000 0.868 141 T HN 0.341 nan 8.240 nan 0.000 0.444 142 Q N 1.640 121.494 119.800 0.091 0.000 2.124 142 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 142 Q C 2.053 178.072 176.000 0.031 0.000 0.977 142 Q CA 1.597 57.428 55.803 0.047 0.000 0.850 142 Q CB -1.137 27.616 28.738 0.025 0.000 0.901 142 Q HN 0.345 nan 8.270 nan 0.000 0.429 143 V N 0.810 120.742 119.914 0.031 0.000 2.295 143 V HA -0.231 3.889 4.120 0.000 0.000 0.246 143 V C 2.489 178.594 176.094 0.019 0.000 1.049 143 V CA 1.787 64.098 62.300 0.019 0.000 1.024 143 V CB -0.633 31.199 31.823 0.016 0.000 0.648 143 V HN 0.413 nan 8.190 nan 0.000 0.447 144 L N -0.135 121.103 121.223 0.025 0.000 1.989 144 L HA -0.218 4.122 4.340 0.000 0.000 0.211 144 L C 2.745 179.627 176.870 0.019 0.000 1.071 144 L CA 1.901 56.754 54.840 0.021 0.000 0.749 144 L CB -0.799 41.275 42.059 0.025 0.000 0.890 144 L HN 0.394 nan 8.230 nan 0.000 0.431 145 A N -0.285 122.550 122.820 0.026 0.000 1.902 145 A HA -0.197 4.123 4.320 0.000 0.000 0.217 145 A C 2.481 180.072 177.584 0.011 0.000 1.181 145 A CA 1.814 53.863 52.037 0.019 0.000 0.623 145 A CB -0.696 18.319 19.000 0.025 0.000 0.818 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 A N -0.016 122.809 122.820 0.009 0.000 1.877 146 A HA -0.185 4.135 4.320 0.000 0.000 0.216 146 A C 1.899 179.484 177.584 0.003 0.000 1.186 146 A CA 1.636 53.675 52.037 0.004 0.000 0.620 146 A CB -0.589 18.412 19.000 0.002 0.000 0.822 146 A HN 0.640 nan 8.150 nan 0.000 0.443 147 E N 0.241 120.443 120.200 0.004 0.000 2.204 147 E HA -0.102 4.248 4.350 0.000 0.000 0.194 147 E C 1.876 178.477 176.600 0.003 0.000 0.989 147 E CA 1.203 57.605 56.400 0.003 0.000 0.824 147 E CB -0.148 29.554 29.700 0.004 0.000 0.756 147 E HN 0.759 nan 8.360 nan 0.000 0.477 148 S N -0.915 114.788 115.700 0.004 0.000 2.556 148 S HA 0.256 4.726 4.470 0.000 0.000 0.216 148 S C 1.509 176.110 174.600 0.002 0.000 0.970 148 S CA 0.171 58.373 58.200 0.003 0.000 0.912 148 S CB 0.683 63.886 63.200 0.004 0.000 0.790 148 S HN 0.324 nan 8.310 nan 0.000 0.504 149 G N 1.721 110.521 108.800 0.001 0.000 2.148 149 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 149 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 149 G C -0.117 174.783 174.900 -0.000 0.000 0.981 149 G CA 0.166 45.266 45.100 -0.001 0.000 0.670 149 G HN 0.600 nan 8.290 nan 0.000 0.528 150 D N 0.929 121.330 120.400 0.002 0.000 2.551 150 D HA 0.581 5.221 4.640 0.000 0.000 0.223 150 D C 1.713 178.013 176.300 0.000 0.000 1.144 150 D CA 0.630 54.632 54.000 0.002 0.000 1.025 150 D CB 0.066 40.870 40.800 0.007 0.000 1.085 150 D HN 0.446 nan 8.370 nan 0.000 0.506 151 A N 2.488 125.306 122.820 -0.003 0.000 1.883 151 A HA -0.176 4.144 4.320 0.000 0.000 0.217 151 A C 2.336 179.914 177.584 -0.009 0.000 1.186 151 A CA 1.337 53.370 52.037 -0.007 0.000 0.624 151 A CB -0.499 18.496 19.000 -0.008 0.000 0.822 151 A HN 0.426 nan 8.150 nan 0.000 0.444 152 V N -0.355 119.554 119.914 -0.009 0.000 2.255 152 V HA -0.261 3.859 4.120 0.000 0.000 0.247 152 V C 2.764 178.851 176.094 -0.011 0.000 1.051 152 V CA 2.587 64.880 62.300 -0.011 0.000 1.018 152 V CB -1.315 30.503 31.823 -0.009 0.000 0.641 152 V HN 0.623 nan 8.190 nan 0.000 0.445 153 T N -0.689 113.864 114.554 -0.003 0.000 2.788 153 T HA -0.218 4.132 4.350 0.000 0.000 0.268 153 T C 1.799 176.498 174.700 -0.001 0.000 1.044 153 T CA 1.615 63.718 62.100 0.005 0.000 1.139 153 T CB -0.414 68.468 68.868 0.022 0.000 0.867 153 T HN 0.544 nan 8.240 nan 0.000 0.454 154 D N 1.104 121.502 120.400 -0.003 0.000 2.092 154 D HA -0.092 4.548 4.640 0.000 0.000 0.193 154 D C 2.429 178.712 176.300 -0.028 0.000 0.994 154 D CA 1.675 55.669 54.000 -0.009 0.000 0.828 154 D CB -0.748 40.047 40.800 -0.008 0.000 0.963 154 D HN 0.430 nan 8.370 nan 0.000 0.450 155 G N 0.683 109.465 108.800 -0.031 0.000 2.418 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 155 G C 2.082 176.945 174.900 -0.061 0.000 1.158 155 G CA 0.773 45.848 45.100 -0.042 0.000 0.771 155 G HN 0.383 nan 8.290 nan 0.000 0.545 156 I N 0.125 120.660 120.570 -0.058 0.000 2.142 156 I HA -0.155 4.015 4.170 0.000 0.000 0.240 156 I C 2.577 178.612 176.117 -0.136 0.000 1.078 156 I CA 0.789 62.040 61.300 -0.080 0.000 1.343 156 I CB -0.192 37.775 38.000 -0.056 0.000 1.046 156 I HN 0.087 nan 8.210 nan 0.000 0.405 157 I N 0.459 120.954 120.570 -0.124 0.000 2.226 157 I HA -0.251 3.919 4.170 0.000 0.000 0.245 157 I C 2.549 178.532 176.117 -0.224 0.000 1.100 157 I CA 1.718 62.891 61.300 -0.211 0.000 1.374 157 I CB -0.753 37.203 38.000 -0.074 0.000 1.057 157 I HN 0.158 nan 8.210 nan 0.000 0.413 158 T N 0.091 114.567 114.554 -0.130 0.000 2.720 158 T HA -0.187 4.163 4.350 0.000 0.000 0.268 158 T C 1.563 176.182 174.700 -0.136 0.000 1.037 158 T CA 1.638 63.671 62.100 -0.113 0.000 1.144 158 T CB -0.337 68.489 68.868 -0.071 0.000 0.864 158 T HN 0.297 nan 8.240 nan 0.000 0.444 159 D N 0.915 121.233 120.400 -0.137 0.000 2.123 159 D HA -0.021 4.620 4.640 0.000 0.000 0.196 159 D C 2.044 178.237 176.300 -0.180 0.000 0.992 159 D CA 0.801 54.722 54.000 -0.131 0.000 0.833 159 D CB -0.353 40.380 40.800 -0.111 0.000 0.954 159 D HN 0.374 nan 8.370 nan 0.000 0.455 160 I N 0.167 120.576 120.570 -0.269 0.000 2.252 160 I HA -0.224 3.946 4.170 0.000 0.000 0.245 160 I C 2.149 178.050 176.117 -0.359 0.000 1.102 160 I CA 0.326 61.399 61.300 -0.378 0.000 1.385 160 I CB -0.037 37.568 38.000 -0.658 0.000 1.064 160 I HN 0.010 nan 8.210 nan 0.000 0.414 161 L N 0.801 121.832 121.223 -0.321 0.000 2.079 161 L HA -0.205 4.135 4.340 0.000 0.000 0.210 161 L C 2.594 179.381 176.870 -0.139 0.000 1.081 161 L CA 1.717 56.438 54.840 -0.199 0.000 0.752 161 L CB -1.060 40.920 42.059 -0.131 0.000 0.896 161 L HN 0.187 nan 8.230 nan 0.000 0.433 162 R N -0.850 119.572 120.500 -0.130 0.000 2.073 162 R HA -0.176 4.164 4.340 0.000 0.000 0.234 162 R C 2.248 178.494 176.300 -0.090 0.000 1.134 162 R CA 2.110 58.154 56.100 -0.093 0.000 0.952 162 R CB -0.298 29.952 30.300 -0.082 0.000 0.850 162 R HN 0.574 nan 8.270 nan 0.000 0.433 163 T N -0.964 113.518 114.554 -0.120 0.000 2.867 163 T HA -0.084 4.266 4.350 0.000 0.000 0.268 163 T C 2.056 176.656 174.700 -0.166 0.000 1.057 163 T CA 1.012 63.043 62.100 -0.115 0.000 1.136 163 T CB -0.269 68.522 68.868 -0.128 0.000 0.874 163 T HN 0.205 nan 8.240 nan 0.000 0.466 164 L N 0.880 121.969 121.223 -0.223 0.000 2.056 164 L HA 0.112 4.452 4.340 0.000 0.000 0.207 164 L C 3.192 179.987 176.870 -0.125 0.000 1.078 164 L CA 1.396 56.062 54.840 -0.290 0.000 0.749 164 L CB -1.052 40.871 42.059 -0.227 0.000 0.901 164 L HN 0.499 nan 8.230 nan 0.000 0.433 165 G N -0.206 108.562 108.800 -0.055 0.000 2.440 165 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 165 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 165 G C 1.669 176.631 174.900 0.103 0.000 1.154 165 G CA 0.941 46.053 45.100 0.021 0.000 0.767 165 G HN 0.281 nan 8.290 nan 0.000 0.552 166 K N 0.495 120.949 120.400 0.089 0.000 2.026 166 K HA 0.056 4.376 4.320 0.000 0.000 0.208 166 K C 2.816 179.575 176.600 0.266 0.000 1.048 166 K CA 1.255 57.672 56.287 0.218 0.000 0.929 166 K CB -0.313 32.271 32.500 0.140 0.000 0.713 166 K HN 0.207 nan 8.250 nan 0.000 0.439 167 A N 1.292 124.186 122.820 0.123 0.000 1.902 167 A HA -0.117 4.203 4.320 0.000 0.000 0.217 167 A C 2.089 179.786 177.584 0.188 0.000 1.181 167 A CA 1.380 53.504 52.037 0.145 0.000 0.623 167 A CB -0.549 18.409 19.000 -0.071 0.000 0.818 167 A HN 0.347 nan 8.150 nan 0.000 0.443 168 I N -2.170 118.502 120.570 0.171 0.000 2.226 168 I HA -0.276 3.894 4.170 0.000 0.000 0.245 168 I C 2.425 178.649 176.117 0.179 0.000 1.100 168 I CA 1.699 63.114 61.300 0.193 0.000 1.374 168 I CB -0.330 37.770 38.000 0.166 0.000 1.057 168 I HN 0.760 nan 8.210 nan 0.000 0.413 169 W N 1.585 122.916 121.300 0.051 0.000 2.355 169 W HA -0.214 4.446 4.660 0.000 0.000 0.309 169 W C 2.357 178.906 176.519 0.048 0.000 1.206 169 W CA 1.447 58.816 57.345 0.039 0.000 1.284 169 W CB -0.351 29.123 29.460 0.023 0.000 1.145 169 W HN -0.025 nan 8.180 nan 0.000 0.502 170 M N 0.119 119.501 119.600 -0.364 0.000 2.117 170 M HA -0.219 4.261 4.480 0.000 0.000 0.262 170 M C 2.222 178.331 176.300 -0.319 0.000 1.065 170 M CA 1.743 56.679 55.300 -0.606 0.000 1.114 170 M CB -0.904 31.532 32.600 -0.274 0.000 1.361 170 M HN 0.090 nan 8.290 nan 0.000 0.408 171 L N -0.559 120.607 121.223 -0.095 0.000 2.046 171 L HA -0.137 4.203 4.340 0.000 0.000 0.208 171 L C 2.675 179.489 176.870 -0.092 0.000 1.077 171 L CA 1.337 56.150 54.840 -0.045 0.000 0.747 171 L CB -1.197 40.884 42.059 0.038 0.000 0.896 171 L HN 0.401 nan 8.230 nan 0.000 0.432 172 G N -0.526 108.220 108.800 -0.091 0.000 2.418 172 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 172 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 172 G C 1.751 176.579 174.900 -0.121 0.000 1.158 172 G CA 0.797 45.856 45.100 -0.068 0.000 0.771 172 G HN 0.474 nan 8.290 nan 0.000 0.545 173 A N 0.475 123.141 122.820 -0.257 0.000 1.930 173 A HA -0.012 4.308 4.320 0.000 0.000 0.217 173 A C 2.603 180.081 177.584 -0.177 0.000 1.175 173 A CA 2.568 54.453 52.037 -0.253 0.000 0.627 173 A CB -0.943 17.768 19.000 -0.482 0.000 0.815 173 A HN 0.536 nan 8.150 nan 0.000 0.443 174 T N -2.048 112.399 114.554 -0.180 0.000 3.023 174 T HA 0.095 4.445 4.350 0.000 0.000 0.266 174 T C 1.601 176.246 174.700 -0.092 0.000 1.093 174 T CA 1.202 63.226 62.100 -0.126 0.000 1.129 174 T CB -0.323 68.472 68.868 -0.122 0.000 0.899 174 T HN 0.288 nan 8.240 nan 0.000 0.491 175 L N -0.037 121.135 121.223 -0.085 0.000 2.477 175 L HA 0.335 4.675 4.340 0.000 0.000 0.220 175 L C 1.403 178.243 176.870 -0.050 0.000 1.106 175 L CA -0.119 54.682 54.840 -0.066 0.000 0.851 175 L CB -0.180 41.841 42.059 -0.062 0.000 0.994 175 L HN 0.194 nan 8.230 nan 0.000 0.462 176 K N 1.660 122.030 120.400 -0.049 0.000 2.484 176 K HA 0.246 4.566 4.320 0.000 0.000 0.280 176 K C -0.065 176.519 176.600 -0.026 0.000 1.013 176 K CA 0.032 56.300 56.287 -0.030 0.000 1.029 176 K CB 0.729 33.214 32.500 -0.025 0.000 0.902 176 K HN 0.083 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.810 122.820 -0.017 0.000 2.254 177 A HA 0.000 4.320 4.320 0.000 0.000 0.244 177 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 177 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486