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 1ngk_1_K DATA FIRST_RESID 2 DATA SEQUENCE PKSFYDAVGG AKTFDAIVSR FYAQVAEDEV LRRVYPEDDL AGAEERLRMF DATA SEQUENCE LEQYWGGPRT YSEQRGHPRL RMRHAPFRIS LIERDAWLRC MHTAVASIDS DATA SEQUENCE ETLDDEHRRE LLDYLEMAAH SLVNSPF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.056 0.000 1.155 2 P CA 0.000 63.125 63.100 0.042 0.000 0.800 2 P CB 0.000 31.727 31.700 0.046 0.000 0.726 3 K N 0.843 121.276 120.400 0.055 0.000 2.619 3 K HA 0.183 4.502 4.320 -0.002 0.000 0.278 3 K C 0.684 177.350 176.600 0.110 0.000 0.969 3 K CA 0.782 57.109 56.287 0.067 0.000 1.042 3 K CB 0.106 32.630 32.500 0.041 0.000 0.845 3 K HN 0.583 nan 8.250 nan 0.000 0.497 4 S N 2.687 118.471 115.700 0.141 0.000 2.593 4 S HA 0.018 4.487 4.470 -0.002 0.000 0.269 4 S C 1.025 175.797 174.600 0.287 0.000 1.334 4 S CA -0.601 57.731 58.200 0.219 0.000 1.015 4 S CB 0.590 63.939 63.200 0.248 0.000 0.912 4 S HN 0.609 nan 8.310 nan 0.000 0.541 5 F N 1.651 121.756 119.950 0.257 0.000 2.091 5 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 5 F C 2.136 178.114 175.800 0.296 0.000 1.103 5 F CA 2.078 60.270 58.000 0.320 0.000 1.228 5 F CB -0.544 38.724 39.000 0.445 0.000 0.984 5 F HN 0.840 nan 8.300 nan 0.000 0.477 6 Y N 1.372 121.987 120.300 0.525 0.000 2.081 6 Y HA -0.332 4.218 4.550 -0.002 0.000 0.280 6 Y C 2.287 178.322 175.900 0.225 0.000 1.163 6 Y CA 2.342 60.713 58.100 0.452 0.000 1.135 6 Y CB -0.807 37.827 38.460 0.290 0.000 0.970 6 Y HN 0.092 nan 8.280 nan 0.000 0.498 7 D N -0.106 120.399 120.400 0.176 0.000 2.149 7 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 7 D C 2.313 178.537 176.300 -0.127 0.000 0.972 7 D CA 1.318 55.311 54.000 -0.012 0.000 0.835 7 D CB -0.631 40.221 40.800 0.086 0.000 0.966 7 D HN 0.488 nan 8.370 nan 0.000 0.476 8 A N 0.836 123.566 122.820 -0.150 0.000 1.948 8 A HA -0.166 4.152 4.320 -0.002 0.000 0.220 8 A C 2.252 179.532 177.584 -0.507 0.000 1.177 8 A CA 1.980 53.817 52.037 -0.335 0.000 0.636 8 A CB -0.601 18.154 19.000 -0.408 0.000 0.815 8 A HN 0.265 nan 8.150 nan 0.000 0.449 9 V N -4.259 115.348 119.914 -0.512 0.000 3.649 9 V HA 0.559 4.678 4.120 -0.002 0.000 0.275 9 V C 1.167 177.053 176.094 -0.346 0.000 1.281 9 V CA 0.749 62.751 62.300 -0.497 0.000 1.143 9 V CB -0.680 30.816 31.823 -0.545 0.000 0.892 9 V HN 1.570 nan 8.190 nan 0.000 0.441 10 G N -1.197 107.428 108.800 -0.291 0.000 2.134 10 G HA2 0.135 4.094 3.960 -0.002 0.000 0.209 10 G HA3 0.135 4.094 3.960 -0.002 0.000 0.209 10 G C 1.178 175.916 174.900 -0.271 0.000 0.993 10 G CA 0.196 45.154 45.100 -0.237 0.000 0.669 10 G HN 1.956 nan 8.290 nan 0.000 0.519 11 G N 0.189 108.711 108.800 -0.462 0.000 2.627 11 G HA2 0.069 4.028 3.960 -0.002 0.000 0.312 11 G HA3 0.069 4.028 3.960 -0.002 0.000 0.312 11 G C 1.712 176.416 174.900 -0.327 0.000 1.299 11 G CA 2.454 46.992 45.100 -0.936 0.000 0.989 11 G HN 1.934 nan 8.290 nan 0.000 0.547 12 A N -0.915 121.866 122.820 -0.065 0.000 1.917 12 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 12 A C 2.288 179.962 177.584 0.151 0.000 1.182 12 A CA 3.176 55.344 52.037 0.217 0.000 0.633 12 A CB -0.558 18.579 19.000 0.228 0.000 0.819 12 A HN 0.979 nan 8.150 nan 0.000 0.448 13 K N -0.637 119.793 120.400 0.050 0.000 2.063 13 K HA -0.091 4.228 4.320 -0.002 0.000 0.208 13 K C 2.056 178.658 176.600 0.002 0.000 1.048 13 K CA 2.220 58.522 56.287 0.024 0.000 0.928 13 K CB -0.752 31.740 32.500 -0.013 0.000 0.713 13 K HN 0.468 nan 8.250 nan 0.000 0.442 14 T N -0.017 114.501 114.554 -0.061 0.000 2.701 14 T HA -0.057 4.292 4.350 -0.002 0.000 0.263 14 T C 1.547 176.159 174.700 -0.147 0.000 1.040 14 T CA 1.495 63.496 62.100 -0.165 0.000 1.147 14 T CB -0.383 68.292 68.868 -0.321 0.000 0.865 14 T HN 0.099 nan 8.240 nan 0.000 0.426 15 F N 1.561 121.529 119.950 0.029 0.000 2.171 15 F HA -0.041 4.485 4.527 -0.001 0.000 0.300 15 F C 2.319 178.190 175.800 0.117 0.000 1.090 15 F CA 0.942 59.009 58.000 0.111 0.000 1.293 15 F CB -0.469 38.657 39.000 0.209 0.000 1.013 15 F HN 0.126 nan 8.300 nan 0.000 0.486 16 D N 0.124 120.676 120.400 0.254 0.000 2.097 16 D HA -0.177 4.462 4.640 -0.002 0.000 0.195 16 D C 2.249 178.626 176.300 0.127 0.000 0.989 16 D CA 1.459 55.566 54.000 0.179 0.000 0.827 16 D CB -0.295 40.584 40.800 0.132 0.000 0.966 16 D HN 0.141 nan 8.370 nan 0.000 0.456 17 A N 0.197 123.061 122.820 0.074 0.000 1.877 17 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 17 A C 2.531 180.145 177.584 0.051 0.000 1.186 17 A CA 1.385 53.447 52.037 0.040 0.000 0.620 17 A CB -0.861 18.136 19.000 -0.005 0.000 0.822 17 A HN 0.372 nan 8.150 nan 0.000 0.443 18 I N -0.494 120.097 120.570 0.035 0.000 2.163 18 I HA -0.227 3.941 4.170 -0.002 0.000 0.243 18 I C 2.305 178.509 176.117 0.146 0.000 1.085 18 I CA 1.367 62.694 61.300 0.046 0.000 1.347 18 I CB -0.276 37.714 38.000 -0.017 0.000 1.044 18 I HN 0.163 nan 8.210 nan 0.000 0.408 19 V N 0.578 120.619 119.914 0.213 0.000 2.488 19 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 19 V C 2.523 178.824 176.094 0.346 0.000 1.046 19 V CA 1.924 64.421 62.300 0.328 0.000 1.053 19 V CB -0.528 31.503 31.823 0.346 0.000 0.679 19 V HN 0.545 nan 8.190 nan 0.000 0.458 20 S N 0.576 116.404 115.700 0.213 0.000 2.387 20 S HA -0.179 4.290 4.470 -0.002 0.000 0.226 20 S C 2.046 176.723 174.600 0.128 0.000 1.026 20 S CA 1.026 59.322 58.200 0.159 0.000 0.972 20 S CB -0.372 62.886 63.200 0.095 0.000 0.814 20 S HN 0.538 nan 8.310 nan 0.000 0.477 21 R N 0.173 120.736 120.500 0.106 0.000 2.073 21 R HA 0.135 4.474 4.340 -0.002 0.000 0.229 21 R C 2.095 178.416 176.300 0.035 0.000 1.120 21 R CA 1.299 57.431 56.100 0.053 0.000 0.967 21 R CB -0.608 29.714 30.300 0.037 0.000 0.862 21 R HN 0.476 nan 8.270 nan 0.000 0.436 22 F N 0.370 120.284 119.950 -0.060 0.000 2.065 22 F HA -0.280 4.245 4.527 -0.002 0.000 0.298 22 F C 1.700 177.355 175.800 -0.241 0.000 1.112 22 F CA 1.516 59.407 58.000 -0.183 0.000 1.212 22 F CB -0.485 38.385 39.000 -0.215 0.000 0.975 22 F HN -0.037 nan 8.300 nan 0.000 0.476 23 Y N 0.104 120.228 120.300 -0.293 0.000 2.352 23 Y HA -0.064 4.485 4.550 -0.002 0.000 0.292 23 Y C 2.528 178.215 175.900 -0.355 0.000 1.136 23 Y CA 1.243 59.087 58.100 -0.425 0.000 1.227 23 Y CB -0.820 37.544 38.460 -0.159 0.000 0.991 23 Y HN 0.198 nan 8.280 nan 0.000 0.545 24 A N -0.474 122.279 122.820 -0.111 0.000 1.930 24 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 24 A C 2.113 179.581 177.584 -0.193 0.000 1.175 24 A CA 1.257 53.226 52.037 -0.113 0.000 0.627 24 A CB -0.365 18.602 19.000 -0.055 0.000 0.815 24 A HN 0.316 nan 8.150 nan 0.000 0.443 25 Q N -0.123 119.517 119.800 -0.266 0.000 2.084 25 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 25 Q C 2.330 178.105 176.000 -0.375 0.000 0.978 25 Q CA 1.578 57.212 55.803 -0.283 0.000 0.844 25 Q CB -0.905 27.667 28.738 -0.277 0.000 0.898 25 Q HN 0.473 nan 8.270 nan 0.000 0.426 26 V N 1.472 121.005 119.914 -0.636 0.000 2.282 26 V HA -0.289 3.830 4.120 -0.002 0.000 0.249 26 V C 2.382 178.251 176.094 -0.376 0.000 1.057 26 V CA 1.915 63.810 62.300 -0.674 0.000 1.032 26 V CB -1.122 29.969 31.823 -1.219 0.000 0.645 26 V HN 0.357 nan 8.190 nan 0.000 0.447 27 A N -0.558 122.088 122.820 -0.290 0.000 2.019 27 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 27 A C 2.057 179.574 177.584 -0.112 0.000 1.164 27 A CA 1.872 53.817 52.037 -0.154 0.000 0.644 27 A CB -0.342 18.597 19.000 -0.101 0.000 0.805 27 A HN 0.536 nan 8.150 nan 0.000 0.449 28 E N 0.243 120.365 120.200 -0.129 0.000 2.465 28 E HA 0.062 4.410 4.350 -0.002 0.000 0.195 28 E C -0.449 176.103 176.600 -0.081 0.000 1.028 28 E CA -0.187 56.161 56.400 -0.088 0.000 0.899 28 E CB 0.045 29.697 29.700 -0.080 0.000 1.032 28 E HN 0.480 nan 8.360 nan 0.000 0.468 29 D N 0.461 120.800 120.400 -0.102 0.000 2.329 29 D HA 0.013 4.652 4.640 -0.002 0.000 0.232 29 D C 0.144 176.422 176.300 -0.036 0.000 1.088 29 D CA -0.095 53.861 54.000 -0.074 0.000 0.835 29 D CB 1.183 41.918 40.800 -0.107 0.000 1.078 29 D HN 0.012 nan 8.370 nan 0.000 0.495 30 E N 2.174 122.366 120.200 -0.014 0.000 2.204 30 E HA -0.124 4.224 4.350 -0.002 0.000 0.195 30 E C 1.849 178.462 176.600 0.021 0.000 0.990 30 E CA 0.626 57.028 56.400 0.003 0.000 0.821 30 E CB -0.061 29.643 29.700 0.007 0.000 0.750 30 E HN 0.276 nan 8.360 nan 0.000 0.477 31 V N 0.278 120.210 119.914 0.029 0.000 2.273 31 V HA -0.140 3.979 4.120 -0.002 0.000 0.242 31 V C 1.859 177.997 176.094 0.072 0.000 1.035 31 V CA 1.151 63.484 62.300 0.055 0.000 1.013 31 V CB -0.281 31.583 31.823 0.069 0.000 0.652 31 V HN 0.206 nan 8.190 nan 0.000 0.452 32 L N 0.579 121.841 121.223 0.065 0.000 2.270 32 L HA 0.015 4.354 4.340 -0.002 0.000 0.210 32 L C 2.567 179.505 176.870 0.113 0.000 1.104 32 L CA 1.521 56.432 54.840 0.119 0.000 0.804 32 L CB -1.106 41.002 42.059 0.081 0.000 0.937 32 L HN 0.451 nan 8.230 nan 0.000 0.450 33 R N -1.139 119.373 120.500 0.020 0.000 2.241 33 R HA -0.076 4.263 4.340 -0.002 0.000 0.224 33 R C 1.531 177.875 176.300 0.075 0.000 1.101 33 R CA 0.751 56.860 56.100 0.016 0.000 0.995 33 R CB -0.296 29.991 30.300 -0.022 0.000 0.870 33 R HN 0.130 nan 8.270 nan 0.000 0.463 34 R N 0.611 121.162 120.500 0.085 0.000 2.280 34 R HA 0.134 4.473 4.340 -0.002 0.000 0.195 34 R C 1.767 178.136 176.300 0.114 0.000 0.935 34 R CA 0.402 56.556 56.100 0.089 0.000 1.033 34 R CB 0.219 30.562 30.300 0.072 0.000 0.964 34 R HN 0.170 nan 8.270 nan 0.000 0.489 35 V N -0.445 119.549 119.914 0.133 0.000 2.575 35 V HA 0.010 4.129 4.120 -0.002 0.000 0.242 35 V C 0.395 176.471 176.094 -0.030 0.000 1.045 35 V CA 0.536 62.878 62.300 0.070 0.000 1.065 35 V CB -0.273 31.559 31.823 0.015 0.000 0.717 35 V HN 0.023 nan 8.190 nan 0.000 0.467 36 Y N 1.443 121.702 120.300 -0.068 0.000 2.496 36 Y HA 0.309 4.858 4.550 -0.001 0.000 0.334 36 Y C -1.951 173.973 175.900 0.040 0.000 1.080 36 Y CA -3.091 54.979 58.100 -0.051 0.000 1.355 36 Y CB -0.590 37.890 38.460 0.033 0.000 1.193 36 Y HN 0.150 nan 8.280 nan 0.000 0.523 37 P HA -0.130 nan 4.420 nan 0.000 0.255 37 P C 0.377 177.773 177.300 0.161 0.000 1.161 37 P CA 0.447 63.652 63.100 0.175 0.000 0.768 37 P CB 0.513 32.318 31.700 0.175 0.000 0.746 38 E N 2.983 123.257 120.200 0.124 0.000 2.265 38 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 38 E C 0.955 177.603 176.600 0.079 0.000 0.996 38 E CA 1.484 57.942 56.400 0.097 0.000 0.832 38 E CB -0.640 29.104 29.700 0.073 0.000 0.756 38 E HN 0.432 nan 8.360 nan 0.000 0.491 39 D N -0.353 120.094 120.400 0.077 0.000 2.339 39 D HA -0.051 4.588 4.640 -0.002 0.000 0.217 39 D C 0.196 176.532 176.300 0.060 0.000 1.050 39 D CA 0.329 54.365 54.000 0.060 0.000 0.856 39 D CB 0.050 40.882 40.800 0.053 0.000 0.922 39 D HN 0.200 nan 8.370 nan 0.000 0.518 40 D N -0.414 120.034 120.400 0.079 0.000 2.760 40 D HA 0.173 4.811 4.640 -0.002 0.000 0.314 40 D C 1.464 177.809 176.300 0.075 0.000 1.464 40 D CA -0.212 53.833 54.000 0.075 0.000 0.797 40 D CB -0.046 40.809 40.800 0.091 0.000 1.149 40 D HN 0.030 nan 8.370 nan 0.000 0.455 41 L N -0.039 121.220 121.223 0.060 0.000 2.093 41 L HA 0.024 4.363 4.340 -0.002 0.000 0.208 41 L C 2.465 179.268 176.870 -0.111 0.000 1.085 41 L CA 1.327 56.183 54.840 0.027 0.000 0.755 41 L CB -0.286 41.801 42.059 0.046 0.000 0.904 41 L HN 0.145 nan 8.230 nan 0.000 0.435 42 A N 0.383 123.165 122.820 -0.063 0.000 1.858 42 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 42 A C 2.410 179.950 177.584 -0.074 0.000 1.190 42 A CA 1.778 53.768 52.037 -0.078 0.000 0.617 42 A CB -1.366 17.617 19.000 -0.028 0.000 0.827 42 A HN 0.419 nan 8.150 nan 0.000 0.443 43 G N -0.564 108.222 108.800 -0.023 0.000 2.440 43 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.218 43 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.218 43 G C 1.747 176.658 174.900 0.017 0.000 1.154 43 G CA 1.584 46.689 45.100 0.009 0.000 0.767 43 G HN 0.823 nan 8.290 nan 0.000 0.552 44 A N 0.676 123.502 122.820 0.011 0.000 1.902 44 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 44 A C 2.150 179.690 177.584 -0.073 0.000 1.181 44 A CA 2.080 54.159 52.037 0.070 0.000 0.623 44 A CB -0.524 18.616 19.000 0.233 0.000 0.818 44 A HN 0.487 nan 8.150 nan 0.000 0.443 45 E N -0.336 119.578 120.200 -0.477 0.000 2.058 45 E HA -0.277 4.071 4.350 -0.002 0.000 0.194 45 E C 2.066 178.636 176.600 -0.050 0.000 0.997 45 E CA 1.519 57.594 56.400 -0.542 0.000 0.801 45 E CB -0.197 29.154 29.700 -0.582 0.000 0.746 45 E HN 0.767 nan 8.360 nan 0.000 0.450 46 E N 0.338 120.531 120.200 -0.013 0.000 2.058 46 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 46 E C 2.248 178.943 176.600 0.159 0.000 0.997 46 E CA 1.178 57.625 56.400 0.078 0.000 0.801 46 E CB -0.003 29.731 29.700 0.058 0.000 0.746 46 E HN 0.164 nan 8.360 nan 0.000 0.450 47 R N -0.051 120.556 120.500 0.177 0.000 2.091 47 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 47 R C 2.587 179.104 176.300 0.361 0.000 1.136 47 R CA 1.326 57.598 56.100 0.287 0.000 0.959 47 R CB -0.466 29.987 30.300 0.255 0.000 0.856 47 R HN 0.249 nan 8.270 nan 0.000 0.437 48 L N 1.310 122.731 121.223 0.331 0.000 2.017 48 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 48 L C 2.450 179.539 176.870 0.364 0.000 1.073 48 L CA 1.743 56.816 54.840 0.389 0.000 0.745 48 L CB -0.548 41.811 42.059 0.500 0.000 0.894 48 L HN 0.035 nan 8.230 nan 0.000 0.432 49 R N -0.836 119.849 120.500 0.307 0.000 2.094 49 R HA -0.230 4.109 4.340 -0.002 0.000 0.239 49 R C 2.244 178.671 176.300 0.212 0.000 1.137 49 R CA 2.500 58.764 56.100 0.273 0.000 0.943 49 R CB -0.356 30.081 30.300 0.229 0.000 0.850 49 R HN 0.411 nan 8.270 nan 0.000 0.433 50 M N -0.508 119.231 119.600 0.231 0.000 2.117 50 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 50 M C 2.133 178.528 176.300 0.158 0.000 1.065 50 M CA 1.537 56.968 55.300 0.218 0.000 1.114 50 M CB -0.406 32.385 32.600 0.318 0.000 1.361 50 M HN 0.195 nan 8.290 nan 0.000 0.408 51 F N 1.332 121.264 119.950 -0.030 0.000 2.102 51 F HA -0.168 4.357 4.527 -0.002 0.000 0.298 51 F C 1.842 177.527 175.800 -0.191 0.000 1.105 51 F CA 1.586 59.318 58.000 -0.447 0.000 1.239 51 F CB -0.299 38.343 39.000 -0.596 0.000 0.991 51 F HN -0.049 nan 8.300 nan 0.000 0.474 52 L N 0.119 121.273 121.223 -0.116 0.000 2.056 52 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 52 L C 2.475 179.108 176.870 -0.396 0.000 1.078 52 L CA 1.555 56.325 54.840 -0.116 0.000 0.749 52 L CB -0.790 41.473 42.059 0.340 0.000 0.901 52 L HN 0.179 nan 8.230 nan 0.000 0.433 53 E N -0.215 119.722 120.200 -0.438 0.000 2.058 53 E HA -0.334 4.015 4.350 -0.002 0.000 0.194 53 E C 2.102 178.413 176.600 -0.480 0.000 0.997 53 E CA 1.643 57.725 56.400 -0.530 0.000 0.801 53 E CB -0.131 29.427 29.700 -0.237 0.000 0.746 53 E HN 0.519 nan 8.360 nan 0.000 0.450 54 Q N 0.174 119.744 119.800 -0.384 0.000 2.046 54 Q HA -0.221 4.118 4.340 -0.002 0.000 0.200 54 Q C 2.123 177.852 176.000 -0.452 0.000 0.975 54 Q CA 1.325 56.913 55.803 -0.359 0.000 0.836 54 Q CB -0.279 28.320 28.738 -0.230 0.000 0.896 54 Q HN 0.322 nan 8.270 nan 0.000 0.428 55 Y N -0.553 119.266 120.300 -0.802 0.000 2.193 55 Y HA -0.239 4.310 4.550 -0.002 0.000 0.285 55 Y C 0.828 176.190 175.900 -0.896 0.000 1.166 55 Y CA 1.874 59.373 58.100 -1.001 0.000 1.181 55 Y CB -0.202 37.381 38.460 -1.461 0.000 0.976 55 Y HN 0.238 nan 8.280 nan 0.000 0.520 56 W N -0.166 120.956 121.300 -0.297 0.000 3.388 56 W HA 0.329 4.989 4.660 -0.001 0.000 0.324 56 W C 1.396 177.903 176.519 -0.019 0.000 1.250 56 W CA 0.576 57.838 57.345 -0.139 0.000 1.809 56 W CB 0.217 29.773 29.460 0.160 0.000 1.083 56 W HN 0.231 nan 8.180 nan 0.000 0.685 57 G N -0.143 108.620 108.800 -0.061 0.000 2.144 57 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 57 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.218 57 G C 0.586 175.384 174.900 -0.170 0.000 0.988 57 G CA -0.442 44.624 45.100 -0.057 0.000 0.659 57 G HN 0.489 nan 8.290 nan 0.000 0.522 58 G N 0.089 108.586 108.800 -0.506 0.000 2.531 58 G HA2 0.661 4.620 3.960 -0.002 0.000 0.253 58 G HA3 0.661 4.620 3.960 -0.002 0.000 0.253 58 G C -2.002 172.553 174.900 -0.575 0.000 1.439 58 G CA -0.583 43.832 45.100 -1.140 0.000 1.056 58 G HN 0.241 nan 8.290 nan 0.000 0.555 59 P HA 0.180 nan 4.420 nan 0.000 0.266 59 P C 0.054 177.256 177.300 -0.163 0.000 1.195 59 P CA 0.139 63.104 63.100 -0.225 0.000 0.768 59 P CB 0.557 32.172 31.700 -0.141 0.000 0.838 60 R N 1.322 121.768 120.500 -0.091 0.000 2.568 60 R HA 0.089 4.428 4.340 -0.002 0.000 0.288 60 R C 0.862 177.173 176.300 0.017 0.000 1.077 60 R CA 0.122 56.197 56.100 -0.041 0.000 1.102 60 R CB -0.410 29.865 30.300 -0.043 0.000 1.278 60 R HN 0.509 nan 8.270 nan 0.000 0.560 61 T N 0.257 114.822 114.554 0.019 0.000 2.759 61 T HA -0.237 4.111 4.350 -0.002 0.000 0.269 61 T C 1.400 176.140 174.700 0.067 0.000 1.042 61 T CA 1.245 63.366 62.100 0.036 0.000 1.140 61 T CB -0.303 68.586 68.868 0.035 0.000 0.864 61 T HN 0.383 nan 8.240 nan 0.000 0.455 62 Y N 3.004 123.316 120.300 0.020 0.000 2.040 62 Y HA -0.300 4.249 4.550 -0.002 0.000 0.275 62 Y C 2.781 178.728 175.900 0.079 0.000 1.171 62 Y CA 2.115 60.258 58.100 0.071 0.000 1.123 62 Y CB -0.680 37.850 38.460 0.116 0.000 0.963 62 Y HN 0.323 nan 8.280 nan 0.000 0.493 63 S N -0.430 115.383 115.700 0.189 0.000 2.370 63 S HA -0.280 4.189 4.470 -0.002 0.000 0.226 63 S C 1.760 176.362 174.600 0.003 0.000 1.033 63 S CA 1.656 59.928 58.200 0.119 0.000 1.011 63 S CB -0.756 62.537 63.200 0.154 0.000 0.852 63 S HN 0.704 nan 8.310 nan 0.000 0.457 64 E N 0.744 120.941 120.200 -0.005 0.000 2.077 64 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 64 E C 2.563 179.128 176.600 -0.058 0.000 0.989 64 E CA 1.367 57.754 56.400 -0.021 0.000 0.800 64 E CB -0.089 29.605 29.700 -0.010 0.000 0.746 64 E HN 0.525 nan 8.360 nan 0.000 0.452 65 Q N -0.399 119.341 119.800 -0.100 0.000 2.250 65 Q HA 0.055 4.394 4.340 -0.002 0.000 0.200 65 Q C 1.692 177.581 176.000 -0.184 0.000 0.941 65 Q CA 0.781 56.512 55.803 -0.120 0.000 0.872 65 Q CB 0.471 29.145 28.738 -0.106 0.000 0.965 65 Q HN 0.125 nan 8.270 nan 0.000 0.480 66 R N -0.526 119.777 120.500 -0.329 0.000 2.446 66 R HA 0.304 4.643 4.340 -0.002 0.000 0.254 66 R C 0.827 177.004 176.300 -0.205 0.000 0.918 66 R CA 0.621 56.500 56.100 -0.368 0.000 1.069 66 R CB 0.834 30.648 30.300 -0.811 0.000 1.194 66 R HN 0.232 nan 8.270 nan 0.000 0.534 67 G N 1.457 110.186 108.800 -0.118 0.000 2.642 67 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.231 67 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.231 67 G C -0.696 174.323 174.900 0.198 0.000 1.338 67 G CA -0.365 44.741 45.100 0.010 0.000 0.883 67 G HN 0.332 nan 8.290 nan 0.000 0.570 68 H N 1.383 120.500 119.070 0.078 0.000 2.998 68 H HA 0.213 4.767 4.556 -0.002 0.000 0.353 68 H C -0.843 174.621 175.328 0.228 0.000 1.099 68 H CA -0.514 55.617 56.048 0.140 0.000 1.393 68 H CB -0.188 29.626 29.762 0.086 0.000 1.343 68 H HN 0.160 nan 8.280 nan 0.000 0.609 69 P HA -0.163 nan 4.420 nan 0.000 0.215 69 P C 0.088 177.504 177.300 0.192 0.000 1.157 69 P CA 1.840 65.150 63.100 0.351 0.000 0.874 69 P CB 0.195 32.046 31.700 0.252 0.000 0.790 70 R N -2.027 118.562 120.500 0.148 0.000 3.322 70 R HA -0.186 4.153 4.340 -0.002 0.000 0.253 70 R C 1.048 177.382 176.300 0.057 0.000 0.987 70 R CA -0.221 55.934 56.100 0.092 0.000 0.666 70 R CB -2.224 28.128 30.300 0.086 0.000 1.072 70 R HN 0.287 nan 8.270 nan 0.000 0.447 71 L N -0.460 120.779 121.223 0.027 0.000 2.083 71 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 71 L C 2.767 179.727 176.870 0.149 0.000 1.083 71 L CA 2.028 56.902 54.840 0.056 0.000 0.752 71 L CB -0.419 41.580 42.059 -0.099 0.000 0.899 71 L HN 0.417 nan 8.230 nan 0.000 0.433 72 R N -0.067 120.453 120.500 0.033 0.000 2.073 72 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 72 R C 2.341 178.665 176.300 0.039 0.000 1.134 72 R CA 1.485 57.592 56.100 0.012 0.000 0.952 72 R CB -0.037 30.247 30.300 -0.027 0.000 0.850 72 R HN 0.175 nan 8.270 nan 0.000 0.433 73 M N -0.013 119.602 119.600 0.025 0.000 2.254 73 M HA -0.037 4.442 4.480 -0.002 0.000 0.265 73 M C 2.136 178.431 176.300 -0.009 0.000 1.066 73 M CA 1.359 56.659 55.300 0.000 0.000 1.123 73 M CB -0.612 31.985 32.600 -0.005 0.000 1.388 73 M HN 0.067 nan 8.290 nan 0.000 0.425 74 R N -0.839 119.667 120.500 0.009 0.000 2.148 74 R HA -0.122 4.217 4.340 -0.002 0.000 0.227 74 R C 1.438 177.665 176.300 -0.121 0.000 1.103 74 R CA 1.225 57.287 56.100 -0.064 0.000 0.983 74 R CB -0.277 29.971 30.300 -0.087 0.000 0.874 74 R HN 0.461 nan 8.270 nan 0.000 0.451 75 H N -1.600 117.495 119.070 0.041 0.000 2.551 75 H HA 0.309 4.864 4.556 -0.002 0.000 0.271 75 H C 1.457 176.807 175.328 0.037 0.000 0.984 75 H CA 0.486 56.616 56.048 0.137 0.000 1.164 75 H CB 0.430 30.209 29.762 0.029 0.000 1.437 75 H HN 0.214 nan 8.280 nan 0.000 0.550 76 A N 1.610 124.436 122.820 0.009 0.000 1.940 76 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 76 A C -0.147 177.320 177.584 -0.196 0.000 1.176 76 A CA 1.088 53.083 52.037 -0.071 0.000 0.631 76 A CB -1.162 17.793 19.000 -0.075 0.000 0.814 76 A HN 0.294 nan 8.150 nan 0.000 0.446 77 P HA -0.021 nan 4.420 nan 0.000 0.228 77 P C -0.300 176.510 177.300 -0.817 0.000 1.151 77 P CA 0.792 63.462 63.100 -0.717 0.000 0.770 77 P CB -0.081 30.977 31.700 -1.071 0.000 0.786 78 F N -1.235 118.699 119.950 -0.027 0.000 2.508 78 F HA 0.422 4.948 4.527 -0.002 0.000 0.325 78 F C 1.036 176.831 175.800 -0.009 0.000 1.090 78 F CA -1.240 56.749 58.000 -0.017 0.000 0.945 78 F CB 1.344 40.325 39.000 -0.032 0.000 1.156 78 F HN -0.559 nan 8.300 nan 0.000 0.463 79 R N 3.207 123.810 120.500 0.172 0.000 2.248 79 R HA 0.412 4.751 4.340 -0.002 0.000 0.337 79 R C -0.942 175.418 176.300 0.100 0.000 1.106 79 R CA -0.165 55.995 56.100 0.100 0.000 0.959 79 R CB 0.188 30.550 30.300 0.103 0.000 1.075 79 R HN 0.602 nan 8.270 nan 0.000 0.480 80 I N 3.024 123.628 120.570 0.057 0.000 2.307 80 I HA 0.094 4.262 4.170 -0.002 0.000 0.287 80 I C 0.776 176.886 176.117 -0.012 0.000 1.054 80 I CA -0.221 61.093 61.300 0.024 0.000 1.218 80 I CB 1.115 39.102 38.000 -0.020 0.000 1.398 80 I HN 0.540 nan 8.210 nan 0.000 0.475 81 S N 5.537 121.249 115.700 0.020 0.000 2.745 81 S HA 0.398 4.867 4.470 -0.002 0.000 0.292 81 S C 0.947 175.564 174.600 0.029 0.000 1.127 81 S CA -0.693 57.515 58.200 0.012 0.000 1.007 81 S CB 1.241 64.474 63.200 0.053 0.000 1.165 81 S HN 0.406 nan 8.310 nan 0.000 0.544 82 L N 0.607 121.855 121.223 0.042 0.000 2.127 82 L HA 0.017 4.356 4.340 -0.002 0.000 0.211 82 L C 2.232 179.149 176.870 0.078 0.000 1.089 82 L CA 1.268 56.147 54.840 0.066 0.000 0.757 82 L CB -1.378 40.724 42.059 0.071 0.000 0.899 82 L HN 0.694 nan 8.230 nan 0.000 0.434 83 I N -0.906 119.712 120.570 0.081 0.000 2.179 83 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 83 I C 2.249 178.427 176.117 0.102 0.000 1.088 83 I CA 1.080 62.433 61.300 0.088 0.000 1.357 83 I CB -0.162 37.890 38.000 0.087 0.000 1.051 83 I HN 0.207 nan 8.210 nan 0.000 0.409 84 E N 0.330 120.591 120.200 0.101 0.000 2.107 84 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 84 E C 2.161 178.853 176.600 0.153 0.000 0.982 84 E CA 0.615 57.090 56.400 0.126 0.000 0.809 84 E CB -0.206 29.555 29.700 0.103 0.000 0.756 84 E HN 0.241 nan 8.360 nan 0.000 0.459 85 R N 0.873 121.431 120.500 0.096 0.000 2.083 85 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 85 R C 1.055 177.465 176.300 0.183 0.000 1.137 85 R CA 1.884 58.039 56.100 0.091 0.000 0.951 85 R CB -0.135 30.193 30.300 0.046 0.000 0.851 85 R HN 0.133 nan 8.270 nan 0.000 0.434 86 D N 0.225 120.716 120.400 0.153 0.000 2.117 86 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 86 D C 1.776 178.183 176.300 0.179 0.000 0.982 86 D CA 1.500 55.594 54.000 0.156 0.000 0.828 86 D CB -0.356 40.512 40.800 0.113 0.000 0.967 86 D HN 0.370 nan 8.370 nan 0.000 0.464 87 A N 0.192 123.113 122.820 0.169 0.000 1.908 87 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 87 A C 2.197 179.907 177.584 0.210 0.000 1.181 87 A CA 1.528 53.657 52.037 0.152 0.000 0.627 87 A CB -1.299 17.776 19.000 0.126 0.000 0.818 87 A HN 0.408 nan 8.150 nan 0.000 0.445 88 W N 0.508 121.874 121.300 0.110 0.000 2.335 88 W HA -0.177 4.482 4.660 -0.001 0.000 0.311 88 W C 1.901 178.515 176.519 0.158 0.000 1.213 88 W CA 2.019 59.479 57.345 0.191 0.000 1.274 88 W CB -0.254 29.296 29.460 0.149 0.000 1.148 88 W HN 0.268 nan 8.180 nan 0.000 0.498 89 L N 0.031 121.527 121.223 0.456 0.000 2.083 89 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 89 L C 2.643 179.602 176.870 0.148 0.000 1.083 89 L CA 1.532 56.519 54.840 0.244 0.000 0.752 89 L CB -0.882 41.331 42.059 0.258 0.000 0.899 89 L HN -0.038 nan 8.230 nan 0.000 0.433 90 R N -0.669 119.940 120.500 0.182 0.000 2.080 90 R HA -0.189 4.150 4.340 -0.002 0.000 0.236 90 R C 2.477 178.822 176.300 0.075 0.000 1.137 90 R CA 2.202 58.389 56.100 0.144 0.000 0.943 90 R CB -0.484 29.872 30.300 0.093 0.000 0.846 90 R HN 0.396 nan 8.270 nan 0.000 0.431 91 C N -0.343 118.965 119.300 0.013 0.000 2.432 91 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 91 C C 2.563 177.584 174.990 0.051 0.000 1.249 91 C CA 0.529 59.515 59.018 -0.053 0.000 1.725 91 C CB -0.666 26.910 27.740 -0.273 0.000 2.028 91 C HN 0.557 nan 8.230 nan 0.000 0.477 92 M N 0.230 119.812 119.600 -0.031 0.000 2.132 92 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 92 M C 1.870 178.094 176.300 -0.126 0.000 1.065 92 M CA 1.715 56.864 55.300 -0.251 0.000 1.122 92 M CB -1.068 31.022 32.600 -0.850 0.000 1.365 92 M HN 0.504 nan 8.290 nan 0.000 0.411 93 H N -1.276 117.775 119.070 -0.032 0.000 2.353 93 H HA -0.134 4.421 4.556 -0.002 0.000 0.300 93 H C 2.071 177.394 175.328 -0.009 0.000 1.090 93 H CA 2.219 58.264 56.048 -0.005 0.000 1.327 93 H CB -0.150 29.621 29.762 0.016 0.000 1.383 93 H HN 0.620 nan 8.280 nan 0.000 0.508 94 T N -1.461 113.161 114.554 0.113 0.000 2.821 94 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 94 T C 2.258 176.977 174.700 0.031 0.000 1.046 94 T CA 0.918 63.049 62.100 0.052 0.000 1.139 94 T CB -0.402 68.479 68.868 0.021 0.000 0.871 94 T HN 0.361 nan 8.240 nan 0.000 0.454 95 A N 1.149 123.987 122.820 0.030 0.000 1.865 95 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 95 A C 2.681 180.269 177.584 0.007 0.000 1.191 95 A CA 1.921 53.974 52.037 0.026 0.000 0.623 95 A CB -1.201 17.840 19.000 0.069 0.000 0.826 95 A HN 0.443 nan 8.150 nan 0.000 0.444 96 V N -0.111 119.804 119.914 0.003 0.000 2.343 96 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 96 V C 3.047 179.143 176.094 0.003 0.000 1.051 96 V CA 1.846 64.142 62.300 -0.007 0.000 1.036 96 V CB -1.276 30.553 31.823 0.010 0.000 0.654 96 V HN 0.625 nan 8.190 nan 0.000 0.451 97 A N 0.645 123.483 122.820 0.030 0.000 2.032 97 A HA -0.244 4.074 4.320 -0.002 0.000 0.221 97 A C 2.471 180.052 177.584 -0.004 0.000 1.165 97 A CA 2.241 54.288 52.037 0.017 0.000 0.645 97 A CB -0.700 18.314 19.000 0.023 0.000 0.807 97 A HN 0.715 nan 8.150 nan 0.000 0.453 98 S N -0.911 114.784 115.700 -0.007 0.000 2.522 98 S HA 0.113 4.582 4.470 -0.002 0.000 0.227 98 S C 0.600 175.182 174.600 -0.030 0.000 0.986 98 S CA -0.050 58.140 58.200 -0.016 0.000 0.929 98 S CB -0.394 62.800 63.200 -0.011 0.000 0.769 98 S HN 0.259 nan 8.310 nan 0.000 0.529 99 I N 4.274 124.819 120.570 -0.042 0.000 2.395 99 I HA 0.313 4.482 4.170 -0.002 0.000 0.289 99 I C 0.172 176.254 176.117 -0.058 0.000 1.023 99 I CA -1.210 60.052 61.300 -0.064 0.000 1.350 99 I CB 0.405 38.347 38.000 -0.098 0.000 1.409 99 I HN 0.324 nan 8.210 nan 0.000 0.507 100 D N 3.676 124.039 120.400 -0.060 0.000 2.358 100 D HA 0.081 4.719 4.640 -0.002 0.000 0.244 100 D C 1.004 177.267 176.300 -0.062 0.000 1.163 100 D CA -0.465 53.503 54.000 -0.053 0.000 0.945 100 D CB 0.623 41.394 40.800 -0.048 0.000 1.152 100 D HN 0.486 nan 8.370 nan 0.000 0.451 101 S N 0.024 115.694 115.700 -0.050 0.000 2.423 101 S HA -0.170 4.299 4.470 -0.002 0.000 0.231 101 S C 1.339 175.900 174.600 -0.065 0.000 1.014 101 S CA 0.384 58.554 58.200 -0.051 0.000 0.965 101 S CB -0.407 62.772 63.200 -0.035 0.000 0.785 101 S HN 0.530 nan 8.310 nan 0.000 0.495 102 E N 1.906 122.066 120.200 -0.066 0.000 2.051 102 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 102 E C 2.161 178.697 176.600 -0.107 0.000 0.991 102 E CA 1.682 58.037 56.400 -0.075 0.000 0.799 102 E CB -1.156 28.507 29.700 -0.062 0.000 0.748 102 E HN 0.611 nan 8.360 nan 0.000 0.449 103 T N 1.520 116.004 114.554 -0.117 0.000 2.701 103 T HA -0.035 4.314 4.350 -0.002 0.000 0.263 103 T C 1.228 175.802 174.700 -0.211 0.000 1.040 103 T CA 0.594 62.598 62.100 -0.159 0.000 1.147 103 T CB -0.027 68.753 68.868 -0.147 0.000 0.865 103 T HN 0.015 nan 8.240 nan 0.000 0.426 104 L N 2.529 123.648 121.223 -0.174 0.000 2.313 104 L HA 0.281 4.620 4.340 -0.002 0.000 0.273 104 L C -0.663 176.143 176.870 -0.106 0.000 1.028 104 L CA -0.685 54.048 54.840 -0.178 0.000 0.871 104 L CB 0.737 42.709 42.059 -0.145 0.000 1.242 104 L HN 0.108 nan 8.230 nan 0.000 0.434 105 D N 1.926 122.262 120.400 -0.108 0.000 2.505 105 D HA -0.157 4.481 4.640 -0.002 0.000 0.229 105 D C 0.829 177.145 176.300 0.027 0.000 1.215 105 D CA 0.449 54.448 54.000 -0.002 0.000 0.880 105 D CB 0.860 41.754 40.800 0.155 0.000 1.228 105 D HN 0.479 nan 8.370 nan 0.000 0.497 106 D N 1.000 121.416 120.400 0.026 0.000 2.097 106 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 106 D C 1.760 178.083 176.300 0.038 0.000 0.984 106 D CA 1.158 55.174 54.000 0.026 0.000 0.826 106 D CB 0.032 40.842 40.800 0.016 0.000 0.973 106 D HN 0.396 nan 8.370 nan 0.000 0.460 107 E N -0.061 120.159 120.200 0.034 0.000 2.051 107 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 107 E C 2.143 178.732 176.600 -0.019 0.000 0.991 107 E CA 0.977 57.374 56.400 -0.005 0.000 0.799 107 E CB -0.342 29.325 29.700 -0.054 0.000 0.748 107 E HN 0.512 nan 8.360 nan 0.000 0.449 108 H N -0.152 118.906 119.070 -0.020 0.000 2.321 108 H HA -0.023 4.531 4.556 -0.002 0.000 0.300 108 H C 2.299 177.667 175.328 0.067 0.000 1.087 108 H CA 1.573 57.601 56.048 -0.033 0.000 1.319 108 H CB -0.044 29.497 29.762 -0.368 0.000 1.379 108 H HN 0.066 nan 8.280 nan 0.000 0.501 109 R N 0.996 121.568 120.500 0.119 0.000 2.096 109 R HA -0.201 4.138 4.340 -0.002 0.000 0.240 109 R C 2.510 178.869 176.300 0.099 0.000 1.139 109 R CA 1.812 57.957 56.100 0.076 0.000 0.952 109 R CB -0.043 30.280 30.300 0.039 0.000 0.854 109 R HN 0.047 nan 8.270 nan 0.000 0.436 110 R N 1.049 121.605 120.500 0.094 0.000 2.080 110 R HA -0.173 4.166 4.340 -0.002 0.000 0.236 110 R C 2.048 178.428 176.300 0.133 0.000 1.137 110 R CA 2.375 58.534 56.100 0.099 0.000 0.943 110 R CB -0.563 29.782 30.300 0.073 0.000 0.846 110 R HN 0.449 nan 8.270 nan 0.000 0.431 111 E N -0.539 119.751 120.200 0.149 0.000 2.077 111 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 111 E C 1.885 178.607 176.600 0.204 0.000 0.989 111 E CA 1.360 57.877 56.400 0.193 0.000 0.800 111 E CB -0.195 29.647 29.700 0.237 0.000 0.746 111 E HN 0.286 nan 8.360 nan 0.000 0.452 112 L N 0.668 121.932 121.223 0.068 0.000 1.994 112 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 112 L C 2.177 179.193 176.870 0.244 0.000 1.071 112 L CA 1.489 56.328 54.840 -0.001 0.000 0.745 112 L CB -0.613 41.379 42.059 -0.111 0.000 0.892 112 L HN 0.200 nan 8.230 nan 0.000 0.431 113 L N -0.146 121.183 121.223 0.176 0.000 2.083 113 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 113 L C 2.284 179.267 176.870 0.188 0.000 1.083 113 L CA 1.581 56.527 54.840 0.177 0.000 0.752 113 L CB -1.468 40.709 42.059 0.197 0.000 0.899 113 L HN 0.344 nan 8.230 nan 0.000 0.433 114 D N -1.747 118.774 120.400 0.200 0.000 2.104 114 D HA -0.284 4.355 4.640 -0.002 0.000 0.194 114 D C 2.096 178.516 176.300 0.200 0.000 0.994 114 D CA 1.464 55.574 54.000 0.182 0.000 0.830 114 D CB -0.231 40.679 40.800 0.184 0.000 0.959 114 D HN 0.440 nan 8.370 nan 0.000 0.452 115 Y N 1.032 121.445 120.300 0.189 0.000 2.145 115 Y HA -0.146 4.402 4.550 -0.002 0.000 0.286 115 Y C 2.140 178.097 175.900 0.096 0.000 1.145 115 Y CA 1.343 59.542 58.100 0.165 0.000 1.148 115 Y CB -0.310 38.334 38.460 0.308 0.000 0.981 115 Y HN -0.082 nan 8.280 nan 0.000 0.507 116 L N 0.241 121.428 121.223 -0.060 0.000 2.083 116 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 116 L C 2.358 179.150 176.870 -0.131 0.000 1.083 116 L CA 1.759 56.515 54.840 -0.140 0.000 0.752 116 L CB -0.572 41.572 42.059 0.142 0.000 0.899 116 L HN 0.290 nan 8.230 nan 0.000 0.433 117 E N -0.387 119.792 120.200 -0.035 0.000 2.072 117 E HA -0.248 4.101 4.350 -0.002 0.000 0.191 117 E C 2.224 178.792 176.600 -0.055 0.000 0.985 117 E CA 1.163 57.562 56.400 -0.002 0.000 0.801 117 E CB -0.145 29.598 29.700 0.071 0.000 0.750 117 E HN 0.331 nan 8.360 nan 0.000 0.452 118 M N 0.884 120.435 119.600 -0.082 0.000 2.117 118 M HA -0.113 4.366 4.480 -0.002 0.000 0.262 118 M C 2.194 178.389 176.300 -0.176 0.000 1.065 118 M CA 1.867 57.120 55.300 -0.078 0.000 1.114 118 M CB -0.488 32.089 32.600 -0.039 0.000 1.361 118 M HN 0.102 nan 8.290 nan 0.000 0.408 119 A N 0.055 122.642 122.820 -0.389 0.000 1.898 119 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 119 A C 2.388 179.688 177.584 -0.475 0.000 1.181 119 A CA 2.041 53.782 52.037 -0.493 0.000 0.620 119 A CB -1.162 17.351 19.000 -0.812 0.000 0.819 119 A HN 0.635 nan 8.150 nan 0.000 0.442 120 A N -0.835 121.691 122.820 -0.491 0.000 1.877 120 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 120 A C 2.051 179.457 177.584 -0.296 0.000 1.186 120 A CA 2.202 53.917 52.037 -0.537 0.000 0.620 120 A CB -0.943 17.804 19.000 -0.422 0.000 0.822 120 A HN 0.726 nan 8.150 nan 0.000 0.443 121 H N 1.019 119.948 119.070 -0.235 0.000 2.352 121 H HA -0.122 4.432 4.556 -0.002 0.000 0.299 121 H C 2.396 177.619 175.328 -0.175 0.000 1.097 121 H CA 2.210 58.162 56.048 -0.161 0.000 1.311 121 H CB -0.231 29.470 29.762 -0.102 0.000 1.377 121 H HN 0.538 nan 8.280 nan 0.000 0.504 122 S N -0.599 114.950 115.700 -0.252 0.000 2.469 122 S HA -0.088 4.381 4.470 -0.002 0.000 0.238 122 S C 1.778 176.191 174.600 -0.312 0.000 0.998 122 S CA 1.180 59.214 58.200 -0.276 0.000 0.957 122 S CB -0.373 62.711 63.200 -0.194 0.000 0.764 122 S HN 0.479 nan 8.310 nan 0.000 0.514 123 L N 1.384 122.385 121.223 -0.370 0.000 2.640 123 L HA 0.342 4.681 4.340 -0.002 0.000 0.230 123 L C 0.054 176.745 176.870 -0.299 0.000 1.123 123 L CA -0.342 54.268 54.840 -0.383 0.000 0.900 123 L CB 0.371 42.062 42.059 -0.614 0.000 1.146 123 L HN 0.131 nan 8.230 nan 0.000 0.484 124 V N 2.719 122.458 119.914 -0.291 0.000 2.540 124 V HA -0.076 4.043 4.120 -0.002 0.000 0.297 124 V C 0.675 176.662 176.094 -0.179 0.000 1.024 124 V CA 0.594 62.766 62.300 -0.214 0.000 1.105 124 V CB 0.668 32.351 31.823 -0.233 0.000 0.938 124 V HN 0.634 nan 8.190 nan 0.000 0.482 125 N N 1.668 120.293 118.700 -0.124 0.000 2.167 125 N HA 0.146 4.885 4.740 -0.002 0.000 0.234 125 N C -0.288 175.156 175.510 -0.111 0.000 1.312 125 N CA -0.051 52.934 53.050 -0.108 0.000 0.861 125 N CB 1.100 39.542 38.487 -0.076 0.000 1.217 125 N HN 0.478 nan 8.380 nan 0.000 0.504 126 S N 0.195 115.820 115.700 -0.124 0.000 2.537 126 S HA 0.510 4.979 4.470 -0.002 0.000 0.270 126 S C -2.381 172.082 174.600 -0.228 0.000 1.142 126 S CA -1.118 56.973 58.200 -0.182 0.000 0.870 126 S CB 1.619 64.744 63.200 -0.126 0.000 1.112 126 S HN -0.061 nan 8.310 nan 0.000 0.466 127 P HA 0.191 nan 4.420 nan 0.000 0.225 127 P C 0.008 177.164 177.300 -0.241 0.000 1.156 127 P CA 0.673 63.543 63.100 -0.384 0.000 0.787 127 P CB -0.297 31.054 31.700 -0.583 0.000 0.802 128 F N 0.000 119.957 119.950 0.012 0.000 2.286 128 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 128 F CA 0.000 58.011 58.000 0.019 0.000 1.383 128 F CB 0.000 39.010 39.000 0.017 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574