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 2qww_1_G DATA FIRST_RESID 5 DATA SEQUENCE NTDTENISEL LKTYWSIQRI SAGYADQNAA SLGLTIQQLA XINVIYSTPG DATA SEQUENCE ISVADLTKRL IITGSSAAAN VDGLISLGLV VKLXXXXXXX SXDLTLKLSK DATA SEQUENCE KGEDLSKRST ANAFXYKAXX KVFENLTENE IEELIRLNKK VETLLKK 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.506 175.510 -0.007 0.000 1.280 5 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 5 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 6 T N 0.261 114.810 114.554 -0.007 0.000 2.868 6 T HA 0.341 4.691 4.350 -0.001 0.000 0.292 6 T C 1.185 175.882 174.700 -0.006 0.000 1.028 6 T CA 0.596 62.692 62.100 -0.006 0.000 1.059 6 T CB 0.944 69.808 68.868 -0.007 0.000 0.991 6 T HN 0.309 nan 8.240 nan 0.000 0.531 7 D N 1.329 121.726 120.400 -0.004 0.000 2.092 7 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 7 D C 2.108 178.406 176.300 -0.003 0.000 0.994 7 D CA 2.185 56.183 54.000 -0.002 0.000 0.828 7 D CB -1.305 39.495 40.800 0.000 0.000 0.963 7 D HN 0.648 nan 8.370 nan 0.000 0.450 8 T N 0.131 114.683 114.554 -0.004 0.000 2.720 8 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 8 T C 1.983 176.678 174.700 -0.009 0.000 1.037 8 T CA 1.517 63.614 62.100 -0.005 0.000 1.144 8 T CB -0.330 68.535 68.868 -0.006 0.000 0.864 8 T HN 0.610 nan 8.240 nan 0.000 0.444 9 E N 0.888 121.081 120.200 -0.011 0.000 2.110 9 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 9 E C 2.303 178.893 176.600 -0.017 0.000 0.988 9 E CA 0.770 57.161 56.400 -0.015 0.000 0.804 9 E CB -0.095 29.596 29.700 -0.014 0.000 0.745 9 E HN 0.347 nan 8.360 nan 0.000 0.458 10 N N 0.700 119.392 118.700 -0.015 0.000 2.244 10 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 10 N C 1.846 177.343 175.510 -0.021 0.000 1.016 10 N CA 0.788 53.827 53.050 -0.019 0.000 0.866 10 N CB -0.043 38.436 38.487 -0.015 0.000 0.980 10 N HN 0.190 nan 8.380 nan 0.000 0.430 11 I N 0.689 121.253 120.570 -0.011 0.000 2.202 11 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 11 I C 1.993 178.106 176.117 -0.008 0.000 1.091 11 I CA 0.788 62.086 61.300 -0.002 0.000 1.368 11 I CB -0.158 37.847 38.000 0.009 0.000 1.058 11 I HN 0.018 nan 8.210 nan 0.000 0.410 12 S N 0.177 115.869 115.700 -0.014 0.000 2.370 12 S HA -0.255 4.214 4.470 -0.001 0.000 0.226 12 S C 1.907 176.491 174.600 -0.027 0.000 1.033 12 S CA 1.613 59.800 58.200 -0.021 0.000 1.011 12 S CB -0.286 62.897 63.200 -0.028 0.000 0.852 12 S HN 0.395 nan 8.310 nan 0.000 0.457 13 E N 0.957 121.137 120.200 -0.033 0.000 2.107 13 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 13 E C 1.879 178.437 176.600 -0.070 0.000 0.982 13 E CA 0.456 56.832 56.400 -0.040 0.000 0.809 13 E CB -0.304 29.373 29.700 -0.038 0.000 0.756 13 E HN 0.325 nan 8.360 nan 0.000 0.459 14 L N 0.069 121.234 121.223 -0.097 0.000 2.027 14 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 14 L C 2.001 178.752 176.870 -0.199 0.000 1.074 14 L CA 1.603 56.315 54.840 -0.213 0.000 0.745 14 L CB -0.482 41.464 42.059 -0.187 0.000 0.898 14 L HN 0.237 nan 8.230 nan 0.000 0.433 15 L N -0.744 120.468 121.223 -0.019 0.000 2.046 15 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 15 L C 2.592 179.549 176.870 0.145 0.000 1.077 15 L CA 1.334 56.244 54.840 0.117 0.000 0.747 15 L CB -0.668 41.450 42.059 0.098 0.000 0.896 15 L HN 0.233 nan 8.230 nan 0.000 0.432 16 K N -0.496 119.942 120.400 0.062 0.000 2.097 16 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 16 K C 2.065 178.777 176.600 0.187 0.000 1.049 16 K CA 1.767 58.110 56.287 0.094 0.000 0.933 16 K CB -0.272 32.233 32.500 0.008 0.000 0.717 16 K HN 0.339 nan 8.250 nan 0.000 0.442 17 T N 0.419 115.016 114.554 0.072 0.000 2.812 17 T HA -0.107 4.242 4.350 -0.001 0.000 0.264 17 T C 1.587 176.362 174.700 0.124 0.000 1.042 17 T CA 1.055 63.183 62.100 0.045 0.000 1.140 17 T CB -0.278 68.539 68.868 -0.084 0.000 0.870 17 T HN 0.134 nan 8.240 nan 0.000 0.445 18 Y N -0.305 120.070 120.300 0.126 0.000 2.224 18 Y HA -0.039 4.510 4.550 -0.001 0.000 0.289 18 Y C 2.143 178.126 175.900 0.140 0.000 1.146 18 Y CA -0.119 58.046 58.100 0.109 0.000 1.182 18 Y CB -0.801 37.718 38.460 0.097 0.000 0.983 18 Y HN 0.344 nan 8.280 nan 0.000 0.524 19 W N 0.113 121.517 121.300 0.174 0.000 2.358 19 W HA -0.211 4.448 4.660 -0.000 0.000 0.303 19 W C 2.807 179.370 176.519 0.073 0.000 1.208 19 W CA 2.287 59.691 57.345 0.099 0.000 1.274 19 W CB -0.523 28.979 29.460 0.069 0.000 1.138 19 W HN -0.031 nan 8.180 nan 0.000 0.515 20 S N 0.129 116.002 115.700 0.287 0.000 2.383 20 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 20 S C 1.854 176.433 174.600 -0.036 0.000 1.026 20 S CA 1.776 60.033 58.200 0.094 0.000 0.981 20 S CB -0.519 62.811 63.200 0.216 0.000 0.818 20 S HN 0.326 nan 8.310 nan 0.000 0.472 21 I N 0.916 121.511 120.570 0.041 0.000 2.315 21 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 21 I C 2.751 178.855 176.117 -0.021 0.000 1.117 21 I CA 1.258 62.582 61.300 0.039 0.000 1.404 21 I CB -0.309 37.757 38.000 0.109 0.000 1.071 21 I HN 0.355 nan 8.210 nan 0.000 0.419 22 Q N 0.991 120.746 119.800 -0.074 0.000 2.119 22 Q HA -0.190 4.149 4.340 -0.001 0.000 0.201 22 Q C 2.222 178.096 176.000 -0.209 0.000 0.972 22 Q CA 1.456 57.183 55.803 -0.126 0.000 0.847 22 Q CB -0.162 28.494 28.738 -0.137 0.000 0.903 22 Q HN 0.267 nan 8.270 nan 0.000 0.433 23 R N -0.412 119.869 120.500 -0.365 0.000 2.081 23 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 23 R C 2.018 178.193 176.300 -0.210 0.000 1.131 23 R CA 1.481 57.349 56.100 -0.388 0.000 0.960 23 R CB -0.277 29.644 30.300 -0.632 0.000 0.856 23 R HN 0.347 nan 8.270 nan 0.000 0.436 24 I N 0.318 120.808 120.570 -0.134 0.000 2.226 24 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 24 I C 2.171 178.308 176.117 0.033 0.000 1.100 24 I CA 1.262 62.531 61.300 -0.052 0.000 1.374 24 I CB -0.158 37.865 38.000 0.038 0.000 1.057 24 I HN 0.167 nan 8.210 nan 0.000 0.413 25 S N 0.652 116.384 115.700 0.054 0.000 2.399 25 S HA -0.158 4.311 4.470 -0.001 0.000 0.231 25 S C 2.228 176.863 174.600 0.058 0.000 1.022 25 S CA 1.265 59.531 58.200 0.111 0.000 0.983 25 S CB -0.317 62.901 63.200 0.031 0.000 0.803 25 S HN 0.550 nan 8.310 nan 0.000 0.480 26 A N 1.517 124.313 122.820 -0.040 0.000 1.898 26 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 26 A C 2.335 179.865 177.584 -0.089 0.000 1.181 26 A CA 1.649 53.646 52.037 -0.067 0.000 0.620 26 A CB -1.404 17.530 19.000 -0.110 0.000 0.819 26 A HN 0.510 nan 8.150 nan 0.000 0.442 27 G N -1.374 107.335 108.800 -0.151 0.000 2.446 27 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 27 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 27 G C 1.422 176.152 174.900 -0.284 0.000 1.168 27 G CA 1.291 46.240 45.100 -0.252 0.000 0.771 27 G HN 0.549 nan 8.290 nan 0.000 0.551 28 Y N 1.185 121.441 120.300 -0.074 0.000 2.352 28 Y HA 0.173 4.723 4.550 -0.001 0.000 0.292 28 Y C 3.023 178.879 175.900 -0.074 0.000 1.136 28 Y CA 0.401 58.462 58.100 -0.065 0.000 1.227 28 Y CB -0.336 38.131 38.460 0.012 0.000 0.991 28 Y HN 0.273 nan 8.280 nan 0.000 0.545 29 A N 0.124 122.988 122.820 0.073 0.000 1.898 29 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 29 A C 1.833 179.396 177.584 -0.034 0.000 1.181 29 A CA 1.944 53.998 52.037 0.030 0.000 0.620 29 A CB -0.632 18.376 19.000 0.013 0.000 0.819 29 A HN 0.314 nan 8.150 nan 0.000 0.442 30 D N -0.214 120.140 120.400 -0.077 0.000 2.097 30 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 30 D C 2.222 178.424 176.300 -0.164 0.000 0.989 30 D CA 1.527 55.463 54.000 -0.107 0.000 0.827 30 D CB -0.454 40.276 40.800 -0.117 0.000 0.966 30 D HN 0.608 nan 8.370 nan 0.000 0.456 31 Q N 0.008 119.653 119.800 -0.257 0.000 2.050 31 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 31 Q C 1.960 177.640 176.000 -0.532 0.000 0.980 31 Q CA 1.127 56.644 55.803 -0.477 0.000 0.840 31 Q CB -0.191 28.094 28.738 -0.756 0.000 0.898 31 Q HN 0.183 nan 8.270 nan 0.000 0.424 32 N N 0.620 119.125 118.700 -0.326 0.000 2.069 32 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 32 N C 1.593 177.108 175.510 0.007 0.000 1.031 32 N CA 1.691 54.741 53.050 -0.000 0.000 0.852 32 N CB -0.282 38.300 38.487 0.160 0.000 1.018 32 N HN 0.259 nan 8.380 nan 0.000 0.423 33 A N 0.456 123.256 122.820 -0.033 0.000 1.883 33 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 33 A C 2.395 179.961 177.584 -0.029 0.000 1.186 33 A CA 2.286 54.309 52.037 -0.023 0.000 0.624 33 A CB -1.397 17.584 19.000 -0.031 0.000 0.822 33 A HN 0.445 nan 8.150 nan 0.000 0.444 34 A N 0.318 123.099 122.820 -0.065 0.000 1.917 34 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 34 A C 2.495 180.068 177.584 -0.018 0.000 1.182 34 A CA 2.622 54.626 52.037 -0.055 0.000 0.633 34 A CB -1.077 17.869 19.000 -0.091 0.000 0.819 34 A HN 1.149 nan 8.150 nan 0.000 0.448 35 S N -0.475 115.228 115.700 0.005 0.000 2.447 35 S HA 0.041 4.510 4.470 -0.001 0.000 0.233 35 S C 1.497 176.140 174.600 0.072 0.000 1.006 35 S CA 1.227 59.482 58.200 0.091 0.000 0.957 35 S CB -0.462 62.904 63.200 0.275 0.000 0.773 35 S HN 0.458 nan 8.310 nan 0.000 0.507 36 L N 0.647 121.897 121.223 0.046 0.000 2.592 36 L HA 0.347 4.687 4.340 -0.001 0.000 0.227 36 L C 1.816 178.692 176.870 0.010 0.000 1.127 36 L CA 0.325 55.181 54.840 0.026 0.000 0.884 36 L CB -0.608 41.462 42.059 0.019 0.000 1.065 36 L HN 0.569 nan 8.230 nan 0.000 0.457 37 G N 0.959 109.763 108.800 0.007 0.000 2.143 37 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 37 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 37 G C -0.008 174.889 174.900 -0.005 0.000 0.991 37 G CA 0.110 45.209 45.100 -0.000 0.000 0.689 37 G HN 0.251 nan 8.290 nan 0.000 0.522 38 L N 0.601 121.819 121.223 -0.007 0.000 2.341 38 L HA 0.708 5.047 4.340 -0.001 0.000 0.267 38 L C 1.150 178.011 176.870 -0.014 0.000 1.009 38 L CA -0.621 54.214 54.840 -0.009 0.000 0.819 38 L CB 2.033 44.087 42.059 -0.008 0.000 1.323 38 L HN 0.308 nan 8.230 nan 0.000 0.425 39 T N -2.297 112.249 114.554 -0.013 0.000 2.816 39 T HA 0.243 4.592 4.350 -0.001 0.000 0.282 39 T C 1.372 176.063 174.700 -0.014 0.000 0.993 39 T CA -0.727 61.363 62.100 -0.016 0.000 0.994 39 T CB 0.999 69.859 68.868 -0.013 0.000 1.025 39 T HN 0.322 nan 8.240 nan 0.000 0.529 40 I N 1.407 121.967 120.570 -0.017 0.000 2.208 40 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 40 I C 3.335 179.448 176.117 -0.007 0.000 1.097 40 I CA 2.169 63.461 61.300 -0.013 0.000 1.363 40 I CB -2.066 35.923 38.000 -0.018 0.000 1.051 40 I HN 0.951 nan 8.210 nan 0.000 0.413 41 Q N 0.460 120.256 119.800 -0.006 0.000 2.084 41 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 41 Q C 2.108 178.108 176.000 0.000 0.000 0.978 41 Q CA 1.840 57.642 55.803 -0.002 0.000 0.844 41 Q CB -1.000 27.736 28.738 -0.002 0.000 0.898 41 Q HN 0.623 nan 8.270 nan 0.000 0.426 42 Q N -0.258 119.541 119.800 -0.002 0.000 2.061 42 Q HA -0.057 4.282 4.340 -0.001 0.000 0.204 42 Q C 2.346 178.346 176.000 0.000 0.000 0.984 42 Q CA 1.542 57.345 55.803 -0.001 0.000 0.846 42 Q CB -0.218 28.518 28.738 -0.003 0.000 0.902 42 Q HN 0.666 nan 8.270 nan 0.000 0.421 43 L N 0.351 121.573 121.223 -0.002 0.000 2.046 43 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 43 L C 1.391 178.265 176.870 0.006 0.000 1.077 43 L CA 0.218 55.057 54.840 -0.002 0.000 0.747 43 L CB -0.563 41.494 42.059 -0.004 0.000 0.896 43 L HN 0.147 nan 8.230 nan 0.000 0.432 47 N N 1.570 120.304 118.700 0.057 0.000 2.188 47 N HA -0.046 4.693 4.740 -0.001 0.000 0.184 47 N C 1.751 177.331 175.510 0.117 0.000 1.018 47 N CA 1.317 54.428 53.050 0.102 0.000 0.858 47 N CB -0.028 38.500 38.487 0.068 0.000 0.989 47 N HN 0.165 nan 8.380 nan 0.000 0.426 48 V N 1.804 121.761 119.914 0.072 0.000 2.343 48 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 48 V C 2.193 178.323 176.094 0.060 0.000 1.051 48 V CA 1.219 63.551 62.300 0.054 0.000 1.036 48 V CB -0.359 31.485 31.823 0.034 0.000 0.654 48 V HN 0.221 nan 8.190 nan 0.000 0.451 49 I N -1.413 119.201 120.570 0.073 0.000 2.439 49 I HA -0.218 3.951 4.170 -0.001 0.000 0.251 49 I C 2.370 178.552 176.117 0.108 0.000 1.139 49 I CA 1.429 62.772 61.300 0.072 0.000 1.438 49 I CB -0.398 37.641 38.000 0.065 0.000 1.085 49 I HN 0.332 nan 8.210 nan 0.000 0.427 50 Y N 1.832 122.133 120.300 0.002 0.000 2.224 50 Y HA -0.253 4.296 4.550 -0.001 0.000 0.289 50 Y C 2.689 178.591 175.900 0.002 0.000 1.146 50 Y CA 1.506 59.608 58.100 0.002 0.000 1.182 50 Y CB -0.238 38.224 38.460 0.003 0.000 0.983 50 Y HN 0.217 nan 8.280 nan 0.000 0.524 51 S N -2.717 112.963 115.700 -0.034 0.000 2.575 51 S HA 0.141 4.610 4.470 -0.001 0.000 0.215 51 S C 0.435 174.991 174.600 -0.074 0.000 0.966 51 S CA 0.396 58.529 58.200 -0.111 0.000 0.911 51 S CB -0.166 63.018 63.200 -0.027 0.000 0.780 51 S HN 0.243 nan 8.310 nan 0.000 0.514 52 T N 3.999 118.529 114.554 -0.040 0.000 3.734 52 T HA 0.340 4.690 4.350 -0.001 0.000 0.238 52 T C -3.116 171.573 174.700 -0.018 0.000 1.205 52 T CA -1.082 61.002 62.100 -0.027 0.000 1.606 52 T CB 1.170 70.033 68.868 -0.009 0.000 0.832 52 T HN 0.193 nan 8.240 nan 0.000 0.655 53 P HA 0.288 nan 4.420 nan 0.000 0.268 53 P C 1.109 178.403 177.300 -0.010 0.000 1.205 53 P CA 0.833 63.924 63.100 -0.015 0.000 0.771 53 P CB 0.601 32.284 31.700 -0.028 0.000 0.858 54 G N 2.461 111.261 108.800 -0.000 0.000 2.176 54 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.253 54 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.253 54 G C 0.236 175.137 174.900 0.001 0.000 0.979 54 G CA -0.098 45.002 45.100 -0.000 0.000 0.641 54 G HN 0.625 nan 8.290 nan 0.000 0.530 55 I N 2.477 123.049 120.570 0.003 0.000 2.872 55 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 55 I C 1.299 177.420 176.117 0.006 0.000 1.216 55 I CA 0.517 61.820 61.300 0.004 0.000 1.424 55 I CB 0.647 38.651 38.000 0.007 0.000 1.351 55 I HN 0.495 nan 8.210 nan 0.000 0.592 56 S N 5.363 121.066 115.700 0.005 0.000 2.632 56 S HA 0.206 4.675 4.470 -0.001 0.000 0.271 56 S C 0.951 175.555 174.600 0.006 0.000 1.260 56 S CA -0.913 57.290 58.200 0.005 0.000 1.010 56 S CB 1.786 64.989 63.200 0.003 0.000 0.965 56 S HN 0.520 nan 8.310 nan 0.000 0.534 57 V N 1.912 121.830 119.914 0.006 0.000 2.407 57 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 57 V C 2.921 179.019 176.094 0.006 0.000 1.055 57 V CA 2.245 64.548 62.300 0.006 0.000 1.049 57 V CB -1.767 30.060 31.823 0.006 0.000 0.662 57 V HN 1.021 nan 8.190 nan 0.000 0.455 58 A N 0.174 122.997 122.820 0.005 0.000 1.883 58 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 58 A C 1.989 179.576 177.584 0.005 0.000 1.186 58 A CA 2.189 54.228 52.037 0.004 0.000 0.624 58 A CB -0.584 18.418 19.000 0.003 0.000 0.822 58 A HN 0.554 nan 8.150 nan 0.000 0.444 59 D N -0.669 119.734 120.400 0.005 0.000 2.194 59 D HA -0.062 4.577 4.640 -0.001 0.000 0.204 59 D C 1.805 178.109 176.300 0.006 0.000 0.964 59 D CA 0.831 54.834 54.000 0.005 0.000 0.846 59 D CB -0.369 40.434 40.800 0.004 0.000 0.962 59 D HN 0.330 nan 8.370 nan 0.000 0.490 60 L N 1.141 122.369 121.223 0.008 0.000 2.046 60 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 60 L C 2.051 178.926 176.870 0.009 0.000 1.077 60 L CA 1.778 56.624 54.840 0.010 0.000 0.747 60 L CB -1.084 40.982 42.059 0.011 0.000 0.896 60 L HN -0.068 nan 8.230 nan 0.000 0.432 61 T N -0.033 114.526 114.554 0.007 0.000 2.684 61 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 61 T C 2.102 176.806 174.700 0.006 0.000 1.036 61 T CA 2.304 64.408 62.100 0.006 0.000 1.148 61 T CB -0.501 68.371 68.868 0.005 0.000 0.863 61 T HN 0.549 nan 8.240 nan 0.000 0.436 62 K N 1.393 121.797 120.400 0.006 0.000 2.103 62 K HA 0.082 4.401 4.320 -0.001 0.000 0.204 62 K C 2.165 178.769 176.600 0.007 0.000 1.052 62 K CA 1.541 57.832 56.287 0.006 0.000 0.945 62 K CB -0.624 31.879 32.500 0.005 0.000 0.722 62 K HN 0.265 nan 8.250 nan 0.000 0.443 63 R N 0.149 120.653 120.500 0.007 0.000 2.092 63 R HA 0.130 4.469 4.340 -0.001 0.000 0.231 63 R C 1.973 178.278 176.300 0.009 0.000 1.119 63 R CA 1.283 57.389 56.100 0.009 0.000 0.970 63 R CB -0.449 29.857 30.300 0.010 0.000 0.864 63 R HN 0.456 nan 8.270 nan 0.000 0.440 64 L N 0.079 121.307 121.223 0.009 0.000 2.558 64 L HA 0.229 4.568 4.340 -0.001 0.000 0.225 64 L C 0.354 177.229 176.870 0.008 0.000 1.128 64 L CA 0.035 54.880 54.840 0.009 0.000 0.868 64 L CB -0.049 42.016 42.059 0.009 0.000 1.006 64 L HN 0.182 nan 8.230 nan 0.000 0.454 65 I N 0.264 120.838 120.570 0.007 0.000 6.214 65 I HA -0.283 3.886 4.170 -0.001 0.000 0.126 65 I C 0.181 176.302 176.117 0.006 0.000 1.821 65 I CA 0.379 61.684 61.300 0.007 0.000 2.045 65 I CB -1.910 36.094 38.000 0.008 0.000 3.452 65 I HN 0.274 nan 8.210 nan 0.000 0.172 66 I N -3.361 117.213 120.570 0.006 0.000 3.237 66 I HA 0.726 4.895 4.170 -0.001 0.000 0.308 66 I C 0.624 176.744 176.117 0.004 0.000 1.093 66 I CA -0.733 60.570 61.300 0.005 0.000 1.001 66 I CB 1.771 39.774 38.000 0.005 0.000 1.245 66 I HN -0.079 nan 8.210 nan 0.000 0.485 67 T N 1.045 115.601 114.554 0.004 0.000 2.913 67 T HA 0.286 4.636 4.350 -0.001 0.000 0.287 67 T C 1.093 175.795 174.700 0.003 0.000 1.008 67 T CA -0.003 62.099 62.100 0.003 0.000 1.067 67 T CB 1.369 70.239 68.868 0.003 0.000 0.996 67 T HN 0.894 nan 8.240 nan 0.000 0.513 68 G N 0.430 109.232 108.800 0.003 0.000 2.708 68 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.210 68 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.210 68 G C 1.301 176.202 174.900 0.003 0.000 1.141 68 G CA 0.506 45.608 45.100 0.003 0.000 0.788 68 G HN 0.715 nan 8.290 nan 0.000 0.531 69 S N 0.078 115.780 115.700 0.003 0.000 2.545 69 S HA -0.013 4.456 4.470 -0.001 0.000 0.232 69 S C 2.393 176.994 174.600 0.002 0.000 1.070 69 S CA 0.869 59.070 58.200 0.002 0.000 0.923 69 S CB -0.159 63.042 63.200 0.002 0.000 0.806 69 S HN 0.394 nan 8.310 nan 0.000 0.506 70 S N 2.694 118.395 115.700 0.002 0.000 2.406 70 S HA 0.243 4.712 4.470 -0.001 0.000 0.228 70 S C 2.040 176.641 174.600 0.003 0.000 1.020 70 S CA 0.575 58.776 58.200 0.002 0.000 0.965 70 S CB -0.675 62.526 63.200 0.002 0.000 0.798 70 S HN 0.654 nan 8.310 nan 0.000 0.488 71 A N 2.153 124.975 122.820 0.003 0.000 1.897 71 A HA 0.422 4.741 4.320 -0.001 0.000 0.215 71 A C 2.522 180.109 177.584 0.004 0.000 1.181 71 A CA 1.459 53.499 52.037 0.004 0.000 0.620 71 A CB -1.432 17.571 19.000 0.005 0.000 0.821 71 A HN 0.796 nan 8.150 nan 0.000 0.443 72 A N -0.105 122.717 122.820 0.004 0.000 1.933 72 A HA 0.175 4.494 4.320 -0.001 0.000 0.218 72 A C 2.460 180.046 177.584 0.003 0.000 1.175 72 A CA 2.014 54.054 52.037 0.004 0.000 0.628 72 A CB -0.894 18.108 19.000 0.003 0.000 0.814 72 A HN 0.984 nan 8.150 nan 0.000 0.444 73 A N 0.211 123.032 122.820 0.002 0.000 1.898 73 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 73 A C 1.888 179.473 177.584 0.002 0.000 1.181 73 A CA 1.862 53.901 52.037 0.002 0.000 0.620 73 A CB -0.622 18.378 19.000 0.001 0.000 0.819 73 A HN 0.536 nan 8.150 nan 0.000 0.442 74 N N -0.073 118.629 118.700 0.002 0.000 2.188 74 N HA -0.089 4.650 4.740 -0.001 0.000 0.184 74 N C 1.492 177.004 175.510 0.004 0.000 1.018 74 N CA 1.356 54.407 53.050 0.003 0.000 0.858 74 N CB -0.391 38.098 38.487 0.003 0.000 0.989 74 N HN 0.230 nan 8.380 nan 0.000 0.426 75 V N 1.094 121.011 119.914 0.005 0.000 2.358 75 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 75 V C 2.301 178.398 176.094 0.005 0.000 1.047 75 V CA 2.360 64.664 62.300 0.006 0.000 1.035 75 V CB -1.293 30.535 31.823 0.007 0.000 0.658 75 V HN 0.523 nan 8.190 nan 0.000 0.452 76 D N -0.006 120.396 120.400 0.004 0.000 2.123 76 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 76 D C 2.219 178.520 176.300 0.003 0.000 0.992 76 D CA 1.634 55.636 54.000 0.003 0.000 0.833 76 D CB -0.903 39.899 40.800 0.002 0.000 0.954 76 D HN 0.545 nan 8.370 nan 0.000 0.455 77 G N -0.142 108.659 108.800 0.002 0.000 2.408 77 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.217 77 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.217 77 G C 1.803 176.704 174.900 0.002 0.000 1.150 77 G CA 0.753 45.854 45.100 0.001 0.000 0.776 77 G HN 0.515 nan 8.290 nan 0.000 0.542 78 L N -0.024 121.200 121.223 0.003 0.000 2.156 78 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 78 L C 2.728 179.601 176.870 0.004 0.000 1.095 78 L CA 0.441 55.283 54.840 0.003 0.000 0.770 78 L CB -0.250 41.812 42.059 0.006 0.000 0.914 78 L HN 0.212 nan 8.230 nan 0.000 0.439 79 I N -0.974 119.599 120.570 0.005 0.000 2.353 79 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 79 I C 2.537 178.656 176.117 0.003 0.000 1.119 79 I CA 0.805 62.108 61.300 0.005 0.000 1.417 79 I CB -0.169 37.834 38.000 0.005 0.000 1.078 79 I HN 0.133 nan 8.210 nan 0.000 0.421 80 S N 1.090 116.792 115.700 0.002 0.000 2.370 80 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 80 S C 1.891 176.492 174.600 0.001 0.000 1.033 80 S CA 1.259 59.460 58.200 0.001 0.000 1.011 80 S CB -0.345 62.855 63.200 0.001 0.000 0.852 80 S HN 0.375 nan 8.310 nan 0.000 0.457 81 L N 0.780 122.003 121.223 0.001 0.000 2.552 81 L HA 0.153 4.493 4.340 -0.001 0.000 0.227 81 L C 1.608 178.478 176.870 -0.000 0.000 1.146 81 L CA 0.367 55.207 54.840 -0.000 0.000 0.858 81 L CB -0.728 41.331 42.059 -0.001 0.000 0.969 81 L HN 0.522 nan 8.230 nan 0.000 0.451 82 G N 0.205 109.006 108.800 0.001 0.000 2.176 82 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.252 82 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.252 82 G C 0.672 175.574 174.900 0.002 0.000 1.024 82 G CA 0.318 45.420 45.100 0.002 0.000 0.755 82 G HN 0.353 nan 8.290 nan 0.000 0.507 83 L N -1.060 120.164 121.223 0.003 0.000 2.354 83 L HA 0.337 4.677 4.340 -0.001 0.000 0.212 83 L C 1.393 178.269 176.870 0.011 0.000 1.091 83 L CA 1.028 55.869 54.840 0.002 0.000 0.828 83 L CB 0.110 42.168 42.059 -0.002 0.000 0.973 83 L HN 0.488 nan 8.230 nan 0.000 0.461 84 V N -2.099 117.822 119.914 0.013 0.000 3.040 84 V HA 0.772 4.891 4.120 -0.001 0.000 0.312 84 V C -0.511 175.592 176.094 0.015 0.000 1.115 84 V CA -0.882 61.430 62.300 0.018 0.000 0.998 84 V CB 2.058 33.893 31.823 0.019 0.000 1.042 84 V HN -0.113 nan 8.190 nan 0.000 0.433 85 V N 0.011 119.936 119.914 0.017 0.000 2.823 85 V HA 0.685 4.804 4.120 -0.001 0.000 0.312 85 V C -0.387 175.714 176.094 0.012 0.000 1.072 85 V CA -0.980 61.328 62.300 0.013 0.000 0.937 85 V CB 1.643 33.474 31.823 0.013 0.000 1.013 85 V HN 1.024 nan 8.190 nan 0.000 0.430 86 K N 3.486 123.891 120.400 0.009 0.000 2.249 86 K HA 0.642 4.961 4.320 -0.001 0.000 0.280 86 K C -0.753 175.852 176.600 0.007 0.000 1.033 86 K CA -0.335 55.957 56.287 0.008 0.000 0.946 86 K CB 1.350 33.853 32.500 0.006 0.000 1.005 86 K HN 0.602 nan 8.250 nan 0.000 0.469 98 L N 2.908 124.133 121.223 0.004 0.000 2.540 98 L HA 0.519 4.858 4.340 -0.001 0.000 0.276 98 L C 0.806 177.679 176.870 0.005 0.000 1.212 98 L CA 1.046 55.889 54.840 0.004 0.000 0.893 98 L CB 0.860 42.921 42.059 0.005 0.000 1.138 98 L HN 0.409 nan 8.230 nan 0.000 0.491 99 T N 4.041 118.598 114.554 0.005 0.000 2.855 99 T HA 0.752 5.102 4.350 -0.001 0.000 0.281 99 T C -0.380 174.325 174.700 0.008 0.000 1.007 99 T CA -0.876 61.227 62.100 0.006 0.000 1.009 99 T CB 1.230 70.100 68.868 0.004 0.000 0.983 99 T HN 0.522 nan 8.240 nan 0.000 0.455 100 L N 1.729 122.958 121.223 0.010 0.000 2.371 100 L HA 0.754 5.093 4.340 -0.001 0.000 0.262 100 L C -0.377 176.504 176.870 0.018 0.000 1.006 100 L CA -1.202 53.647 54.840 0.014 0.000 0.818 100 L CB 2.465 44.534 42.059 0.016 0.000 1.354 100 L HN 0.897 nan 8.230 nan 0.000 0.415 101 K N 1.175 121.589 120.400 0.023 0.000 2.480 101 K HA 0.717 5.037 4.320 -0.001 0.000 0.258 101 K C -1.398 175.228 176.600 0.045 0.000 0.990 101 K CA -0.964 55.342 56.287 0.033 0.000 0.857 101 K CB 2.021 34.537 32.500 0.026 0.000 1.384 101 K HN 0.400 nan 8.250 nan 0.000 0.446 102 L N 1.895 123.160 121.223 0.070 0.000 2.453 102 L HA 0.226 4.565 4.340 -0.001 0.000 0.261 102 L C 0.758 177.661 176.870 0.055 0.000 1.179 102 L CA -0.542 54.340 54.840 0.070 0.000 0.813 102 L CB 1.426 43.552 42.059 0.112 0.000 1.110 102 L HN 0.984 nan 8.230 nan 0.000 0.466 103 S N 0.644 116.366 115.700 0.035 0.000 2.671 103 S HA 0.190 4.659 4.470 -0.001 0.000 0.272 103 S C 0.735 175.351 174.600 0.027 0.000 1.174 103 S CA -0.600 57.616 58.200 0.026 0.000 1.004 103 S CB 1.339 64.548 63.200 0.014 0.000 1.077 103 S HN 0.557 nan 8.310 nan 0.000 0.553 104 K N 0.722 121.134 120.400 0.019 0.000 2.097 104 K HA 0.003 4.322 4.320 -0.001 0.000 0.205 104 K C 1.998 178.596 176.600 -0.004 0.000 1.050 104 K CA 1.645 57.941 56.287 0.014 0.000 0.938 104 K CB -0.566 31.940 32.500 0.010 0.000 0.718 104 K HN 0.589 nan 8.250 nan 0.000 0.442 105 K N -0.244 120.151 120.400 -0.007 0.000 2.097 105 K HA -0.013 4.307 4.320 -0.001 0.000 0.206 105 K C 1.934 178.516 176.600 -0.029 0.000 1.049 105 K CA 1.835 58.111 56.287 -0.017 0.000 0.933 105 K CB -0.908 31.586 32.500 -0.011 0.000 0.717 105 K HN 0.254 nan 8.250 nan 0.000 0.442 106 G N 0.325 109.112 108.800 -0.021 0.000 2.422 106 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 106 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 106 G C 1.216 176.065 174.900 -0.086 0.000 1.146 106 G CA 0.835 45.916 45.100 -0.033 0.000 0.769 106 G HN 0.463 nan 8.290 nan 0.000 0.547 107 E N 0.652 120.804 120.200 -0.080 0.000 2.051 107 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 107 E C 2.176 178.630 176.600 -0.244 0.000 0.991 107 E CA 1.082 57.359 56.400 -0.205 0.000 0.799 107 E CB -0.100 29.583 29.700 -0.028 0.000 0.748 107 E HN 0.252 nan 8.360 nan 0.000 0.449 108 D N 0.971 121.296 120.400 -0.125 0.000 2.126 108 D HA -0.193 4.446 4.640 -0.001 0.000 0.190 108 D C 2.089 178.321 176.300 -0.112 0.000 1.001 108 D CA 1.090 55.029 54.000 -0.102 0.000 0.841 108 D CB -0.358 40.406 40.800 -0.059 0.000 0.949 108 D HN 0.161 nan 8.370 nan 0.000 0.446 109 L N 0.295 121.459 121.223 -0.098 0.000 2.141 109 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 109 L C 2.563 179.367 176.870 -0.110 0.000 1.094 109 L CA 0.764 55.557 54.840 -0.079 0.000 0.763 109 L CB -0.392 41.635 42.059 -0.053 0.000 0.908 109 L HN 0.001 nan 8.230 nan 0.000 0.437 110 S N 0.155 115.742 115.700 -0.188 0.000 2.368 110 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 110 S C 2.014 176.469 174.600 -0.242 0.000 1.030 110 S CA 1.351 59.399 58.200 -0.255 0.000 0.999 110 S CB 0.021 62.925 63.200 -0.493 0.000 0.844 110 S HN 0.331 nan 8.310 nan 0.000 0.459 111 K N 0.400 120.640 120.400 -0.267 0.000 2.057 111 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 111 K C 2.413 178.958 176.600 -0.092 0.000 1.049 111 K CA 1.396 57.583 56.287 -0.167 0.000 0.931 111 K CB -0.181 32.233 32.500 -0.143 0.000 0.714 111 K HN 0.322 nan 8.250 nan 0.000 0.440 112 R N 0.546 120.998 120.500 -0.081 0.000 2.189 112 R HA -0.056 4.283 4.340 -0.001 0.000 0.223 112 R C 2.460 178.754 176.300 -0.009 0.000 1.092 112 R CA 1.382 57.454 56.100 -0.046 0.000 0.989 112 R CB -0.131 30.148 30.300 -0.035 0.000 0.876 112 R HN 0.255 nan 8.270 nan 0.000 0.457 113 S N -0.070 115.619 115.700 -0.018 0.000 2.414 113 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 113 S C 2.095 176.711 174.600 0.027 0.000 1.022 113 S CA 1.251 59.458 58.200 0.010 0.000 0.958 113 S CB -0.269 62.926 63.200 -0.007 0.000 0.797 113 S HN 0.399 nan 8.310 nan 0.000 0.493 114 T N 0.266 114.828 114.554 0.013 0.000 2.852 114 T HA 0.334 4.683 4.350 -0.001 0.000 0.256 114 T C 1.115 175.861 174.700 0.076 0.000 1.038 114 T CA 0.557 62.680 62.100 0.040 0.000 1.141 114 T CB -0.710 68.178 68.868 0.033 0.000 0.869 114 T HN 0.525 nan 8.240 nan 0.000 0.439 115 A N 2.685 125.531 122.820 0.044 0.000 3.004 115 A HA 0.419 4.739 4.320 -0.001 0.000 0.286 115 A C 0.311 177.926 177.584 0.051 0.000 1.632 115 A CA -0.635 51.425 52.037 0.038 0.000 1.339 115 A CB -0.971 17.963 19.000 -0.111 0.000 1.136 115 A HN 0.410 nan 8.150 nan 0.000 0.577 116 N N 2.336 121.149 118.700 0.188 0.000 2.400 116 N HA 0.230 4.969 4.740 -0.001 0.000 0.267 116 N C 1.177 176.823 175.510 0.227 0.000 1.208 116 N CA 0.458 53.625 53.050 0.195 0.000 0.951 116 N CB 0.780 39.380 38.487 0.187 0.000 1.227 116 N HN 0.490 nan 8.380 nan 0.000 0.488 117 A N 4.707 127.568 122.820 0.068 0.000 1.948 117 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 117 A C 0.788 178.310 177.584 -0.102 0.000 1.177 117 A CA 0.894 52.879 52.037 -0.087 0.000 0.636 117 A CB -0.575 18.274 19.000 -0.252 0.000 0.815 117 A HN 0.619 nan 8.150 nan 0.000 0.449 121 K N 1.692 122.056 120.400 -0.061 0.000 2.057 121 K HA 0.423 4.742 4.320 -0.001 0.000 0.207 121 K C 1.266 177.785 176.600 -0.135 0.000 1.049 121 K CA 1.195 57.426 56.287 -0.093 0.000 0.931 121 K CB -1.186 31.258 32.500 -0.092 0.000 0.714 121 K HN 0.448 nan 8.250 nan 0.000 0.440 126 V N 1.562 121.511 119.914 0.059 0.000 2.343 126 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 126 V C 1.843 178.095 176.094 0.263 0.000 1.051 126 V CA 1.874 64.253 62.300 0.133 0.000 1.036 126 V CB -0.478 31.421 31.823 0.126 0.000 0.654 126 V HN 0.160 nan 8.190 nan 0.000 0.451 127 F N 1.444 121.385 119.950 -0.015 0.000 2.269 127 F HA -0.091 4.435 4.527 -0.001 0.000 0.301 127 F C 2.643 178.440 175.800 -0.005 0.000 1.082 127 F CA 1.071 59.064 58.000 -0.011 0.000 1.360 127 F CB -1.253 37.739 39.000 -0.015 0.000 1.041 127 F HN 0.361 nan 8.300 nan 0.000 0.512 128 E N -0.226 120.078 120.200 0.173 0.000 2.265 128 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 128 E C 1.576 178.211 176.600 0.058 0.000 0.996 128 E CA 1.456 57.910 56.400 0.090 0.000 0.832 128 E CB -0.797 28.943 29.700 0.067 0.000 0.756 128 E HN 0.382 nan 8.360 nan 0.000 0.491 129 N N -0.709 118.030 118.700 0.064 0.000 2.235 129 N HA 0.236 4.976 4.740 -0.001 0.000 0.209 129 N C -0.464 175.057 175.510 0.018 0.000 1.122 129 N CA 0.044 53.117 53.050 0.039 0.000 0.845 129 N CB 0.643 39.157 38.487 0.045 0.000 1.004 129 N HN 0.324 nan 8.380 nan 0.000 0.499 130 L N 0.346 121.567 121.223 -0.003 0.000 2.341 130 L HA 0.369 4.708 4.340 -0.001 0.000 0.267 130 L C 0.770 177.590 176.870 -0.083 0.000 1.009 130 L CA -0.769 54.036 54.840 -0.058 0.000 0.819 130 L CB 2.006 43.988 42.059 -0.127 0.000 1.323 130 L HN -0.037 nan 8.230 nan 0.000 0.425 131 T N -2.366 112.139 114.554 -0.082 0.000 2.816 131 T HA 0.289 4.639 4.350 -0.001 0.000 0.282 131 T C 1.067 175.698 174.700 -0.115 0.000 0.993 131 T CA 0.202 62.257 62.100 -0.076 0.000 0.994 131 T CB 1.430 70.267 68.868 -0.053 0.000 1.025 131 T HN 0.746 nan 8.240 nan 0.000 0.529 132 E N 1.135 121.281 120.200 -0.091 0.000 2.150 132 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 132 E C 1.963 178.504 176.600 -0.099 0.000 0.985 132 E CA 1.434 57.773 56.400 -0.102 0.000 0.814 132 E CB -1.071 28.592 29.700 -0.062 0.000 0.752 132 E HN 0.740 nan 8.360 nan 0.000 0.466 133 N N 0.337 118.993 118.700 -0.074 0.000 2.244 133 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 133 N C 1.784 177.249 175.510 -0.073 0.000 1.016 133 N CA 1.341 54.354 53.050 -0.061 0.000 0.866 133 N CB -0.092 38.370 38.487 -0.042 0.000 0.980 133 N HN 0.664 nan 8.380 nan 0.000 0.430 134 E N 0.366 120.511 120.200 -0.090 0.000 2.072 134 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 134 E C 1.892 178.407 176.600 -0.142 0.000 0.982 134 E CA 0.484 56.828 56.400 -0.095 0.000 0.803 134 E CB -0.028 29.618 29.700 -0.089 0.000 0.755 134 E HN 0.318 nan 8.360 nan 0.000 0.453 135 I N 1.436 121.864 120.570 -0.236 0.000 2.163 135 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 135 I C 2.945 178.954 176.117 -0.180 0.000 1.085 135 I CA 1.836 62.921 61.300 -0.359 0.000 1.347 135 I CB -0.634 37.016 38.000 -0.583 0.000 1.044 135 I HN 0.206 nan 8.210 nan 0.000 0.408 136 E N 0.759 120.887 120.200 -0.121 0.000 2.058 136 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 136 E C 2.007 178.585 176.600 -0.036 0.000 0.997 136 E CA 1.561 57.925 56.400 -0.060 0.000 0.801 136 E CB -0.654 29.018 29.700 -0.046 0.000 0.746 136 E HN 0.494 nan 8.360 nan 0.000 0.450 137 E N -0.385 119.791 120.200 -0.040 0.000 2.106 137 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 137 E C 2.238 178.834 176.600 -0.007 0.000 0.984 137 E CA 1.083 57.471 56.400 -0.020 0.000 0.806 137 E CB -0.277 29.410 29.700 -0.021 0.000 0.750 137 E HN 0.452 nan 8.360 nan 0.000 0.458 138 L N 1.023 122.237 121.223 -0.016 0.000 2.017 138 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 138 L C 2.199 179.093 176.870 0.040 0.000 1.073 138 L CA 1.402 56.251 54.840 0.015 0.000 0.745 138 L CB -0.404 41.661 42.059 0.010 0.000 0.894 138 L HN 0.037 nan 8.230 nan 0.000 0.432 139 I N -0.917 119.671 120.570 0.029 0.000 2.315 139 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 139 I C 2.716 178.854 176.117 0.035 0.000 1.117 139 I CA 1.232 62.559 61.300 0.045 0.000 1.404 139 I CB -0.353 37.675 38.000 0.047 0.000 1.071 139 I HN 0.296 nan 8.210 nan 0.000 0.419 140 R N 1.139 121.653 120.500 0.023 0.000 2.073 140 R HA -0.098 4.241 4.340 -0.001 0.000 0.229 140 R C 2.315 178.632 176.300 0.028 0.000 1.120 140 R CA 1.175 57.288 56.100 0.021 0.000 0.967 140 R CB -0.033 30.273 30.300 0.011 0.000 0.862 140 R HN 0.296 nan 8.270 nan 0.000 0.436 141 L N 0.680 121.923 121.223 0.033 0.000 2.044 141 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 141 L C 2.134 179.045 176.870 0.067 0.000 1.075 141 L CA 1.004 55.870 54.840 0.043 0.000 0.747 141 L CB -0.614 41.467 42.059 0.037 0.000 0.903 141 L HN 0.203 nan 8.230 nan 0.000 0.435 142 N N 0.027 118.778 118.700 0.085 0.000 2.104 142 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 142 N C 1.975 177.521 175.510 0.060 0.000 1.024 142 N CA 1.252 54.367 53.050 0.108 0.000 0.853 142 N CB -0.222 38.338 38.487 0.122 0.000 1.008 142 N HN 0.135 nan 8.380 nan 0.000 0.424 143 K N 1.067 121.493 120.400 0.043 0.000 2.147 143 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 143 K C 2.041 178.657 176.600 0.027 0.000 1.049 143 K CA 0.868 57.172 56.287 0.028 0.000 0.936 143 K CB -0.175 32.340 32.500 0.025 0.000 0.722 143 K HN 0.385 nan 8.250 nan 0.000 0.446 144 K N 0.209 120.629 120.400 0.034 0.000 2.103 144 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 144 K C 2.008 178.630 176.600 0.037 0.000 1.052 144 K CA 1.073 57.378 56.287 0.031 0.000 0.945 144 K CB -0.086 32.432 32.500 0.030 0.000 0.722 144 K HN 0.076 nan 8.250 nan 0.000 0.443 145 V N 1.659 121.606 119.914 0.054 0.000 2.295 145 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 145 V C 2.330 178.445 176.094 0.034 0.000 1.049 145 V CA 2.081 64.420 62.300 0.065 0.000 1.024 145 V CB -0.438 31.462 31.823 0.128 0.000 0.648 145 V HN 0.473 nan 8.190 nan 0.000 0.447 146 E N 0.532 120.741 120.200 0.014 0.000 2.085 146 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 146 E C 2.265 178.866 176.600 0.002 0.000 0.994 146 E CA 2.219 58.614 56.400 -0.008 0.000 0.801 146 E CB -0.133 29.558 29.700 -0.015 0.000 0.743 146 E HN 0.808 nan 8.360 nan 0.000 0.453 147 T N -0.411 114.149 114.554 0.010 0.000 2.737 147 T HA -0.110 4.240 4.350 -0.001 0.000 0.265 147 T C 2.146 176.853 174.700 0.012 0.000 1.038 147 T CA 1.058 63.164 62.100 0.010 0.000 1.144 147 T CB -0.526 68.349 68.868 0.012 0.000 0.866 147 T HN 0.133 nan 8.240 nan 0.000 0.434 148 L N 0.396 121.629 121.223 0.017 0.000 2.083 148 L HA 0.029 4.368 4.340 -0.001 0.000 0.209 148 L C 2.810 179.690 176.870 0.017 0.000 1.083 148 L CA 1.058 55.909 54.840 0.018 0.000 0.752 148 L CB -0.652 41.421 42.059 0.024 0.000 0.899 148 L HN 0.240 nan 8.230 nan 0.000 0.433 149 L N -0.298 120.936 121.223 0.017 0.000 2.042 149 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 149 L C 2.445 179.320 176.870 0.009 0.000 1.076 149 L CA 1.458 56.306 54.840 0.014 0.000 0.749 149 L CB -0.440 41.625 42.059 0.010 0.000 0.893 149 L HN 0.217 nan 8.230 nan 0.000 0.432 150 K N -0.280 120.123 120.400 0.006 0.000 2.442 150 K HA -0.049 4.270 4.320 -0.001 0.000 0.198 150 K C 0.531 177.135 176.600 0.006 0.000 1.042 150 K CA 0.649 56.939 56.287 0.004 0.000 0.958 150 K CB 0.111 32.612 32.500 0.002 0.000 0.766 150 K HN 0.298 nan 8.250 nan 0.000 0.474 151 K N 0.000 120.405 120.400 0.008 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.292 56.287 0.008 0.000 0.838 151 K CB 0.000 32.505 32.500 0.009 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543