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 3e1n_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.097 176.300 -0.338 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.380 0.000 0.988 1 M CB 0.000 32.325 32.600 -0.458 0.000 1.302 2 K N 2.368 122.661 120.400 -0.179 0.000 2.412 2 K HA 0.349 4.667 4.320 -0.005 0.000 0.284 2 K C 0.264 176.794 176.600 -0.116 0.000 1.046 2 K CA 0.294 56.503 56.287 -0.130 0.000 0.999 2 K CB 0.835 33.291 32.500 -0.075 0.000 0.941 2 K HN 0.802 nan 8.250 nan 0.000 0.474 3 G N 2.055 110.791 108.800 -0.107 0.000 2.547 3 G HA2 -0.005 3.953 3.960 -0.005 0.000 0.291 3 G HA3 -0.005 3.953 3.960 -0.005 0.000 0.291 3 G C -0.608 174.285 174.900 -0.011 0.000 1.211 3 G CA -0.484 44.581 45.100 -0.057 0.000 0.950 3 G HN 0.691 nan 8.290 nan 0.000 0.504 4 D N -0.677 119.738 120.400 0.025 0.000 2.390 4 D HA 0.048 4.685 4.640 -0.005 0.000 0.249 4 D C 1.336 177.679 176.300 0.072 0.000 1.144 4 D CA -0.022 54.015 54.000 0.061 0.000 0.880 4 D CB 1.078 41.939 40.800 0.101 0.000 1.182 4 D HN 0.168 nan 8.370 nan 0.000 0.451 5 T N 3.793 118.377 114.554 0.050 0.000 2.720 5 T HA -0.197 4.150 4.350 -0.005 0.000 0.268 5 T C 1.781 176.489 174.700 0.013 0.000 1.037 5 T CA 1.303 63.414 62.100 0.019 0.000 1.144 5 T CB -0.006 68.860 68.868 -0.004 0.000 0.864 5 T HN 0.495 nan 8.240 nan 0.000 0.444 6 K N 0.616 121.036 120.400 0.034 0.000 2.097 6 K HA -0.039 4.278 4.320 -0.005 0.000 0.205 6 K C 2.164 178.810 176.600 0.076 0.000 1.050 6 K CA 0.714 56.959 56.287 -0.070 0.000 0.938 6 K CB -0.227 32.141 32.500 -0.220 0.000 0.718 6 K HN 0.116 nan 8.250 nan 0.000 0.442 7 V N 1.621 121.710 119.914 0.291 0.000 2.287 7 V HA -0.288 3.829 4.120 -0.005 0.000 0.248 7 V C 2.204 178.413 176.094 0.190 0.000 1.053 7 V CA 1.893 64.387 62.300 0.323 0.000 1.027 7 V CB -0.373 31.598 31.823 0.246 0.000 0.646 7 V HN 0.330 nan 8.190 nan 0.000 0.447 8 I N 0.665 121.297 120.570 0.103 0.000 2.163 8 I HA -0.261 3.906 4.170 -0.005 0.000 0.243 8 I C 2.350 178.477 176.117 0.017 0.000 1.085 8 I CA 1.659 62.993 61.300 0.056 0.000 1.347 8 I CB -0.592 37.423 38.000 0.025 0.000 1.044 8 I HN 0.383 nan 8.210 nan 0.000 0.408 9 N N 0.171 118.846 118.700 -0.042 0.000 2.166 9 N HA -0.206 4.531 4.740 -0.005 0.000 0.186 9 N C 1.807 177.246 175.510 -0.119 0.000 1.019 9 N CA 1.445 54.422 53.050 -0.123 0.000 0.856 9 N CB -0.607 37.745 38.487 -0.224 0.000 0.993 9 N HN 0.336 nan 8.380 nan 0.000 0.426 10 Y N 1.030 121.284 120.300 -0.076 0.000 2.114 10 Y HA -0.079 4.469 4.550 -0.005 0.000 0.284 10 Y C 2.135 177.968 175.900 -0.113 0.000 1.143 10 Y CA 0.647 58.698 58.100 -0.082 0.000 1.135 10 Y CB -0.634 37.803 38.460 -0.038 0.000 0.980 10 Y HN -0.053 nan 8.280 nan 0.000 0.499 11 L N 0.318 121.603 121.223 0.104 0.000 2.043 11 L HA -0.271 4.067 4.340 -0.005 0.000 0.212 11 L C 2.084 178.854 176.870 -0.166 0.000 1.075 11 L CA 1.640 56.465 54.840 -0.024 0.000 0.752 11 L CB -1.299 40.829 42.059 0.115 0.000 0.891 11 L HN 0.267 nan 8.230 nan 0.000 0.432 12 N N -0.457 118.196 118.700 -0.078 0.000 2.166 12 N HA -0.207 4.531 4.740 -0.005 0.000 0.186 12 N C 1.896 177.329 175.510 -0.128 0.000 1.019 12 N CA 1.052 54.046 53.050 -0.093 0.000 0.856 12 N CB -0.025 38.427 38.487 -0.059 0.000 0.993 12 N HN 0.405 nan 8.380 nan 0.000 0.426 13 K N 0.992 121.323 120.400 -0.115 0.000 2.025 13 K HA -0.017 4.300 4.320 -0.005 0.000 0.207 13 K C 2.110 178.624 176.600 -0.143 0.000 1.049 13 K CA 0.680 56.907 56.287 -0.100 0.000 0.933 13 K CB -0.070 32.395 32.500 -0.059 0.000 0.714 13 K HN 0.058 nan 8.250 nan 0.000 0.438 14 L N 0.999 122.080 121.223 -0.238 0.000 2.012 14 L HA -0.207 4.131 4.340 -0.005 0.000 0.210 14 L C 2.549 179.136 176.870 -0.472 0.000 1.073 14 L CA 0.666 55.270 54.840 -0.393 0.000 0.748 14 L CB -0.637 41.029 42.059 -0.656 0.000 0.891 14 L HN 0.280 nan 8.230 nan 0.000 0.431 15 L N 0.657 121.539 121.223 -0.569 0.000 2.043 15 L HA -0.151 4.186 4.340 -0.005 0.000 0.212 15 L C 2.333 179.144 176.870 -0.099 0.000 1.075 15 L CA 2.269 56.966 54.840 -0.237 0.000 0.752 15 L CB -1.234 40.758 42.059 -0.112 0.000 0.891 15 L HN 0.167 nan 8.230 nan 0.000 0.432 16 G N -0.836 107.897 108.800 -0.111 0.000 2.440 16 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.218 16 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.218 16 G C 1.451 176.316 174.900 -0.059 0.000 1.154 16 G CA 0.865 45.922 45.100 -0.071 0.000 0.767 16 G HN 0.484 nan 8.290 nan 0.000 0.552 17 N N 0.789 119.453 118.700 -0.060 0.000 2.084 17 N HA -0.068 4.669 4.740 -0.005 0.000 0.190 17 N C 2.179 177.675 175.510 -0.023 0.000 1.030 17 N CA 1.088 54.119 53.050 -0.031 0.000 0.849 17 N CB -0.275 38.208 38.487 -0.007 0.000 1.012 17 N HN 0.268 nan 8.380 nan 0.000 0.423 18 E N 0.992 121.202 120.200 0.016 0.000 2.077 18 E HA -0.094 4.253 4.350 -0.005 0.000 0.193 18 E C 2.007 178.588 176.600 -0.031 0.000 0.989 18 E CA 0.607 57.041 56.400 0.057 0.000 0.800 18 E CB -0.299 29.511 29.700 0.184 0.000 0.746 18 E HN 0.354 nan 8.360 nan 0.000 0.452 19 L N 0.736 121.938 121.223 -0.034 0.000 2.291 19 L HA -0.023 4.315 4.340 -0.005 0.000 0.214 19 L C 2.633 179.441 176.870 -0.104 0.000 1.120 19 L CA 0.915 55.716 54.840 -0.064 0.000 0.799 19 L CB -1.947 40.082 42.059 -0.049 0.000 0.925 19 L HN 0.033 nan 8.230 nan 0.000 0.446 20 V N 0.567 120.416 119.914 -0.109 0.000 2.379 20 V HA -0.084 4.033 4.120 -0.005 0.000 0.245 20 V C 2.793 178.735 176.094 -0.253 0.000 1.044 20 V CA 1.559 63.776 62.300 -0.137 0.000 1.036 20 V CB -0.453 31.314 31.823 -0.093 0.000 0.664 20 V HN 0.283 nan 8.190 nan 0.000 0.453 21 A N 0.520 123.134 122.820 -0.342 0.000 1.917 21 A HA -0.176 4.142 4.320 -0.005 0.000 0.219 21 A C 2.197 179.298 177.584 -0.804 0.000 1.182 21 A CA 2.428 53.980 52.037 -0.808 0.000 0.633 21 A CB -0.813 17.801 19.000 -0.643 0.000 0.819 21 A HN 0.647 nan 8.150 nan 0.000 0.448 22 I N -0.026 120.327 120.570 -0.361 0.000 2.127 22 I HA -0.348 3.819 4.170 -0.005 0.000 0.241 22 I C 2.382 178.426 176.117 -0.121 0.000 1.075 22 I CA 1.965 63.150 61.300 -0.192 0.000 1.334 22 I CB -0.525 37.400 38.000 -0.125 0.000 1.040 22 I HN 0.477 nan 8.210 nan 0.000 0.405 23 N N -0.138 118.478 118.700 -0.140 0.000 2.106 23 N HA -0.254 4.483 4.740 -0.005 0.000 0.188 23 N C 1.886 177.353 175.510 -0.071 0.000 1.029 23 N CA 0.944 53.950 53.050 -0.074 0.000 0.848 23 N CB -0.135 38.299 38.487 -0.088 0.000 1.007 23 N HN 0.416 nan 8.380 nan 0.000 0.423 24 Q N 0.129 119.818 119.800 -0.185 0.000 2.124 24 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 24 Q C 1.260 177.155 176.000 -0.176 0.000 0.977 24 Q CA 1.336 56.989 55.803 -0.251 0.000 0.850 24 Q CB 0.046 28.641 28.738 -0.238 0.000 0.901 24 Q HN 0.421 nan 8.270 nan 0.000 0.429 25 Y N -0.815 119.412 120.300 -0.121 0.000 2.286 25 Y HA -0.095 4.453 4.550 -0.004 0.000 0.293 25 Y C 1.891 177.797 175.900 0.010 0.000 1.124 25 Y CA 0.222 58.304 58.100 -0.029 0.000 1.178 25 Y CB -0.957 37.497 38.460 -0.009 0.000 1.010 25 Y HN 0.185 nan 8.280 nan 0.000 0.536 26 F N -0.061 119.926 119.950 0.061 0.000 2.102 26 F HA -0.202 4.322 4.527 -0.004 0.000 0.298 26 F C 2.385 178.194 175.800 0.015 0.000 1.105 26 F CA 1.210 59.234 58.000 0.040 0.000 1.239 26 F CB -0.479 38.517 39.000 -0.006 0.000 0.991 26 F HN -0.037 nan 8.300 nan 0.000 0.474 27 L N -0.569 120.729 121.223 0.125 0.000 1.994 27 L HA -0.311 4.026 4.340 -0.005 0.000 0.208 27 L C 2.485 179.291 176.870 -0.107 0.000 1.071 27 L CA 1.996 56.836 54.840 -0.001 0.000 0.745 27 L CB -0.778 41.263 42.059 -0.031 0.000 0.892 27 L HN 0.264 nan 8.230 nan 0.000 0.431 28 H N -0.965 118.003 119.070 -0.170 0.000 2.289 28 H HA -0.229 4.325 4.556 -0.004 0.000 0.296 28 H C 2.270 177.268 175.328 -0.550 0.000 1.091 28 H CA 0.999 56.793 56.048 -0.422 0.000 1.274 28 H CB -0.033 29.610 29.762 -0.199 0.000 1.364 28 H HN 0.544 nan 8.280 nan 0.000 0.490 29 A N 1.544 124.327 122.820 -0.062 0.000 1.869 29 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 29 A C 2.278 179.779 177.584 -0.138 0.000 1.203 29 A CA 1.943 53.978 52.037 -0.004 0.000 0.638 29 A CB -0.379 18.568 19.000 -0.088 0.000 0.831 29 A HN 0.330 nan 8.150 nan 0.000 0.450 30 R N -1.142 119.194 120.500 -0.273 0.000 2.189 30 R HA 0.082 4.419 4.340 -0.005 0.000 0.218 30 R C 2.100 178.219 176.300 -0.302 0.000 1.074 30 R CA 1.031 56.984 56.100 -0.244 0.000 0.991 30 R CB -0.542 29.631 30.300 -0.212 0.000 0.883 30 R HN 0.643 nan 8.270 nan 0.000 0.457 31 M N -0.236 119.089 119.600 -0.459 0.000 2.077 31 M HA -0.094 4.383 4.480 -0.005 0.000 0.261 31 M C 1.916 177.711 176.300 -0.841 0.000 1.070 31 M CA 1.907 56.722 55.300 -0.809 0.000 1.125 31 M CB -0.383 31.658 32.600 -0.932 0.000 1.339 31 M HN 0.017 nan 8.290 nan 0.000 0.409 32 F N 0.256 120.007 119.950 -0.331 0.000 2.126 32 F HA -0.279 4.245 4.527 -0.005 0.000 0.299 32 F C 2.592 178.374 175.800 -0.030 0.000 1.096 32 F CA 1.127 59.096 58.000 -0.052 0.000 1.255 32 F CB -0.424 38.608 39.000 0.053 0.000 0.997 32 F HN 0.135 nan 8.300 nan 0.000 0.479 33 K N 0.948 121.396 120.400 0.081 0.000 2.026 33 K HA -0.238 4.079 4.320 -0.005 0.000 0.208 33 K C 2.111 178.718 176.600 0.011 0.000 1.048 33 K CA 1.529 57.833 56.287 0.029 0.000 0.929 33 K CB -0.390 32.084 32.500 -0.044 0.000 0.713 33 K HN 0.132 nan 8.250 nan 0.000 0.439 34 N N 0.047 118.696 118.700 -0.085 0.000 2.061 34 N HA -0.205 4.533 4.740 -0.005 0.000 0.193 34 N C 1.226 176.788 175.510 0.087 0.000 1.030 34 N CA 1.490 54.496 53.050 -0.072 0.000 0.856 34 N CB -0.149 38.208 38.487 -0.215 0.000 1.023 34 N HN 0.370 nan 8.380 nan 0.000 0.424 35 W N 0.353 121.695 121.300 0.071 0.000 2.961 35 W HA 0.197 4.856 4.660 -0.001 0.000 0.240 35 W C 1.652 178.210 176.519 0.065 0.000 1.305 35 W CA 1.006 58.397 57.345 0.077 0.000 1.465 35 W CB -1.170 28.362 29.460 0.121 0.000 1.135 35 W HN 0.402 nan 8.180 nan 0.000 0.688 36 G N -0.286 108.664 108.800 0.249 0.000 2.176 36 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.253 36 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.253 36 G C 0.120 175.097 174.900 0.129 0.000 0.979 36 G CA -0.163 45.026 45.100 0.149 0.000 0.641 36 G HN 0.034 nan 8.290 nan 0.000 0.530 37 L N 1.134 122.473 121.223 0.194 0.000 2.416 37 L HA 0.372 4.709 4.340 -0.005 0.000 0.243 37 L C 1.800 178.710 176.870 0.066 0.000 1.373 37 L CA 0.573 55.485 54.840 0.120 0.000 1.227 37 L CB -0.000 42.167 42.059 0.181 0.000 1.428 37 L HN 0.262 nan 8.230 nan 0.000 0.425 38 K N 0.208 120.630 120.400 0.036 0.000 2.160 38 K HA -0.170 4.147 4.320 -0.005 0.000 0.206 38 K C 2.238 178.835 176.600 -0.004 0.000 1.047 38 K CA 1.221 57.517 56.287 0.015 0.000 0.930 38 K CB 0.066 32.564 32.500 -0.002 0.000 0.720 38 K HN 0.249 nan 8.250 nan 0.000 0.450 39 R N -0.060 120.424 120.500 -0.027 0.000 2.090 39 R HA -0.047 4.290 4.340 -0.005 0.000 0.228 39 R C 1.753 178.043 176.300 -0.016 0.000 1.110 39 R CA 0.966 57.047 56.100 -0.031 0.000 0.973 39 R CB -0.237 30.029 30.300 -0.057 0.000 0.869 39 R HN 0.165 nan 8.270 nan 0.000 0.440 40 L N 1.298 122.486 121.223 -0.058 0.000 2.156 40 L HA -0.077 4.260 4.340 -0.005 0.000 0.208 40 L C 2.016 178.933 176.870 0.079 0.000 1.095 40 L CA 1.530 56.312 54.840 -0.097 0.000 0.770 40 L CB -1.223 40.475 42.059 -0.602 0.000 0.914 40 L HN 0.235 nan 8.230 nan 0.000 0.439 41 N N -0.385 118.393 118.700 0.131 0.000 2.106 41 N HA -0.196 4.541 4.740 -0.005 0.000 0.188 41 N C 1.440 177.001 175.510 0.085 0.000 1.029 41 N CA 1.569 54.714 53.050 0.158 0.000 0.848 41 N CB 0.047 38.582 38.487 0.080 0.000 1.007 41 N HN 0.208 nan 8.380 nan 0.000 0.423 42 D N -0.178 120.239 120.400 0.027 0.000 2.092 42 D HA -0.135 4.503 4.640 -0.005 0.000 0.193 42 D C 2.080 178.402 176.300 0.036 0.000 0.994 42 D CA 1.138 55.150 54.000 0.020 0.000 0.828 42 D CB -0.613 40.172 40.800 -0.024 0.000 0.963 42 D HN 0.162 nan 8.370 nan 0.000 0.450 43 V N 1.538 121.417 119.914 -0.058 0.000 2.307 43 V HA -0.184 3.933 4.120 -0.005 0.000 0.245 43 V C 2.388 178.367 176.094 -0.192 0.000 1.045 43 V CA 1.570 63.726 62.300 -0.240 0.000 1.024 43 V CB -0.395 31.081 31.823 -0.578 0.000 0.651 43 V HN 0.176 nan 8.190 nan 0.000 0.449 44 E N -0.663 119.502 120.200 -0.057 0.000 2.110 44 E HA -0.249 4.098 4.350 -0.005 0.000 0.193 44 E C 2.081 178.709 176.600 0.046 0.000 0.988 44 E CA 1.587 57.990 56.400 0.006 0.000 0.804 44 E CB -0.340 29.494 29.700 0.223 0.000 0.745 44 E HN 0.766 nan 8.360 nan 0.000 0.458 45 Y N 1.378 121.659 120.300 -0.032 0.000 2.128 45 Y HA -0.317 4.230 4.550 -0.005 0.000 0.284 45 Y C 2.531 178.450 175.900 0.031 0.000 1.154 45 Y CA 2.381 60.459 58.100 -0.036 0.000 1.149 45 Y CB -0.508 37.911 38.460 -0.068 0.000 0.976 45 Y HN 0.153 nan 8.280 nan 0.000 0.505 46 H N 0.174 119.242 119.070 -0.004 0.000 2.319 46 H HA -0.156 4.397 4.556 -0.005 0.000 0.299 46 H C 1.983 177.213 175.328 -0.163 0.000 1.092 46 H CA 2.465 58.460 56.048 -0.090 0.000 1.302 46 H CB -0.197 29.522 29.762 -0.071 0.000 1.373 46 H HN 0.527 nan 8.280 nan 0.000 0.497 47 E N -0.570 119.500 120.200 -0.217 0.000 2.106 47 E HA -0.170 4.177 4.350 -0.005 0.000 0.192 47 E C 2.413 178.922 176.600 -0.151 0.000 0.984 47 E CA 0.875 57.082 56.400 -0.322 0.000 0.806 47 E CB -0.155 29.251 29.700 -0.490 0.000 0.750 47 E HN 0.366 nan 8.360 nan 0.000 0.458 48 S N 0.694 116.363 115.700 -0.053 0.000 2.359 48 S HA -0.168 4.299 4.470 -0.005 0.000 0.223 48 S C 1.978 176.481 174.600 -0.162 0.000 1.039 48 S CA 0.992 59.183 58.200 -0.014 0.000 1.042 48 S CB -0.092 63.144 63.200 0.061 0.000 0.915 48 S HN 0.128 nan 8.310 nan 0.000 0.439 49 I N 1.971 122.356 120.570 -0.308 0.000 2.163 49 I HA -0.154 4.013 4.170 -0.005 0.000 0.243 49 I C 2.135 178.083 176.117 -0.282 0.000 1.085 49 I CA 1.457 62.582 61.300 -0.292 0.000 1.347 49 I CB -1.843 35.972 38.000 -0.309 0.000 1.044 49 I HN 0.261 nan 8.210 nan 0.000 0.408 50 D N 0.852 121.033 120.400 -0.364 0.000 2.116 50 D HA -0.188 4.449 4.640 -0.005 0.000 0.193 50 D C 2.140 178.161 176.300 -0.465 0.000 0.998 50 D CA 1.204 54.974 54.000 -0.383 0.000 0.836 50 D CB -0.057 40.600 40.800 -0.238 0.000 0.951 50 D HN 0.303 nan 8.370 nan 0.000 0.449 51 E N -0.316 119.742 120.200 -0.237 0.000 2.150 51 E HA -0.096 4.251 4.350 -0.005 0.000 0.193 51 E C 2.225 178.781 176.600 -0.073 0.000 0.985 51 E CA 0.422 56.758 56.400 -0.107 0.000 0.814 51 E CB -0.287 29.403 29.700 -0.017 0.000 0.752 51 E HN 0.460 nan 8.360 nan 0.000 0.466 52 M N 0.526 120.058 119.600 -0.113 0.000 2.117 52 M HA -0.140 4.338 4.480 -0.005 0.000 0.262 52 M C 2.143 178.407 176.300 -0.060 0.000 1.065 52 M CA 1.398 56.652 55.300 -0.077 0.000 1.114 52 M CB -0.201 32.339 32.600 -0.101 0.000 1.361 52 M HN -0.040 nan 8.290 nan 0.000 0.408 53 K N -0.545 119.782 120.400 -0.120 0.000 2.057 53 K HA -0.168 4.149 4.320 -0.005 0.000 0.207 53 K C 1.699 178.302 176.600 0.006 0.000 1.049 53 K CA 1.514 57.753 56.287 -0.081 0.000 0.931 53 K CB -0.448 31.978 32.500 -0.123 0.000 0.714 53 K HN 0.582 nan 8.250 nan 0.000 0.440 54 H N 0.197 119.244 119.070 -0.038 0.000 2.321 54 H HA -0.100 4.453 4.556 -0.005 0.000 0.300 54 H C 2.280 177.589 175.328 -0.031 0.000 1.087 54 H CA 0.765 56.765 56.048 -0.079 0.000 1.319 54 H CB -0.016 29.768 29.762 0.037 0.000 1.379 54 H HN 0.274 nan 8.280 nan 0.000 0.501 55 A N 1.075 124.029 122.820 0.224 0.000 1.883 55 A HA -0.271 4.046 4.320 -0.005 0.000 0.217 55 A C 2.051 179.723 177.584 0.147 0.000 1.186 55 A CA 2.061 54.238 52.037 0.233 0.000 0.624 55 A CB -0.545 18.529 19.000 0.123 0.000 0.822 55 A HN 0.416 nan 8.150 nan 0.000 0.444 56 D N -0.639 119.800 120.400 0.065 0.000 2.104 56 D HA -0.168 4.469 4.640 -0.005 0.000 0.194 56 D C 2.169 178.482 176.300 0.021 0.000 0.994 56 D CA 1.470 55.490 54.000 0.034 0.000 0.830 56 D CB -0.228 40.575 40.800 0.006 0.000 0.959 56 D HN 0.460 nan 8.370 nan 0.000 0.452 57 R N -1.247 119.231 120.500 -0.037 0.000 2.081 57 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 57 R C 2.468 178.722 176.300 -0.076 0.000 1.131 57 R CA 1.259 57.297 56.100 -0.103 0.000 0.960 57 R CB -0.429 29.750 30.300 -0.202 0.000 0.856 57 R HN 0.328 nan 8.270 nan 0.000 0.436 58 Y N 0.718 121.048 120.300 0.051 0.000 2.181 58 Y HA -0.184 4.363 4.550 -0.005 0.000 0.288 58 Y C 2.160 178.090 175.900 0.050 0.000 1.146 58 Y CA 1.056 59.185 58.100 0.049 0.000 1.164 58 Y CB -0.440 38.047 38.460 0.044 0.000 0.982 58 Y HN 0.003 nan 8.280 nan 0.000 0.515 59 I N -0.103 120.584 120.570 0.195 0.000 2.179 59 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 59 I C 2.147 178.327 176.117 0.106 0.000 1.088 59 I CA 1.596 62.971 61.300 0.124 0.000 1.357 59 I CB -0.376 37.674 38.000 0.085 0.000 1.051 59 I HN 0.268 nan 8.210 nan 0.000 0.409 60 E N 0.118 120.371 120.200 0.088 0.000 2.150 60 E HA -0.233 4.114 4.350 -0.005 0.000 0.193 60 E C 2.172 178.852 176.600 0.133 0.000 0.985 60 E CA 0.682 57.133 56.400 0.084 0.000 0.814 60 E CB -0.022 29.703 29.700 0.042 0.000 0.752 60 E HN 0.241 nan 8.360 nan 0.000 0.466 61 R N 1.371 121.956 120.500 0.141 0.000 2.057 61 R HA -0.045 4.292 4.340 -0.005 0.000 0.229 61 R C 2.101 178.524 176.300 0.205 0.000 1.136 61 R CA 1.120 57.339 56.100 0.197 0.000 0.952 61 R CB -0.566 29.835 30.300 0.169 0.000 0.848 61 R HN 0.096 nan 8.270 nan 0.000 0.430 62 I N 0.381 121.048 120.570 0.162 0.000 2.151 62 I HA -0.318 3.849 4.170 -0.005 0.000 0.243 62 I C 1.795 177.965 176.117 0.089 0.000 1.080 62 I CA 1.000 62.367 61.300 0.112 0.000 1.339 62 I CB -0.376 37.680 38.000 0.093 0.000 1.039 62 I HN 0.171 nan 8.210 nan 0.000 0.409 63 L N -0.086 121.201 121.223 0.106 0.000 2.046 63 L HA -0.232 4.105 4.340 -0.005 0.000 0.208 63 L C 2.324 179.268 176.870 0.123 0.000 1.077 63 L CA 1.845 56.741 54.840 0.094 0.000 0.747 63 L CB -1.297 40.819 42.059 0.095 0.000 0.896 63 L HN 0.225 nan 8.230 nan 0.000 0.432 64 F N 0.104 120.071 119.950 0.028 0.000 2.134 64 F HA -0.162 4.362 4.527 -0.005 0.000 0.299 64 F C 2.026 177.841 175.800 0.026 0.000 1.097 64 F CA 1.347 59.362 58.000 0.025 0.000 1.264 64 F CB -0.400 38.615 39.000 0.025 0.000 1.001 64 F HN -0.015 nan 8.300 nan 0.000 0.479 65 L N 0.603 121.714 121.223 -0.186 0.000 2.675 65 L HA -0.039 4.298 4.340 -0.005 0.000 0.238 65 L C 0.436 177.201 176.870 -0.176 0.000 1.155 65 L CA 0.869 55.545 54.840 -0.274 0.000 0.881 65 L CB -1.042 40.973 42.059 -0.074 0.000 1.008 65 L HN 0.265 nan 8.230 nan 0.000 0.443 66 E N -0.904 119.222 120.200 -0.124 0.000 2.694 66 E HA -0.167 4.180 4.350 -0.005 0.000 0.272 66 E C 0.669 177.247 176.600 -0.036 0.000 1.040 66 E CA 0.254 56.611 56.400 -0.071 0.000 0.809 66 E CB -1.602 28.041 29.700 -0.094 0.000 1.389 66 E HN 0.643 nan 8.360 nan 0.000 0.413 67 G N -0.227 108.564 108.800 -0.015 0.000 2.613 67 G HA2 0.610 4.567 3.960 -0.005 0.000 0.303 67 G HA3 0.610 4.567 3.960 -0.005 0.000 0.303 67 G C -0.735 174.168 174.900 0.004 0.000 1.312 67 G CA -0.814 44.283 45.100 -0.006 0.000 1.036 67 G HN -0.012 nan 8.290 nan 0.000 0.513 68 L N 1.679 122.903 121.223 0.000 0.000 2.264 68 L HA 0.383 4.720 4.340 -0.005 0.000 0.287 68 L C -2.044 174.829 176.870 0.005 0.000 1.039 68 L CA -2.412 52.429 54.840 0.002 0.000 0.829 68 L CB 0.842 42.897 42.059 -0.006 0.000 1.211 68 L HN 0.208 nan 8.230 nan 0.000 0.427 69 P HA 0.066 nan 4.420 nan 0.000 0.268 69 P C -0.333 176.968 177.300 0.002 0.000 1.204 69 P CA -0.053 63.057 63.100 0.018 0.000 0.768 69 P CB 0.486 32.206 31.700 0.034 0.000 0.842 70 N N 3.212 121.906 118.700 -0.009 0.000 2.546 70 N HA 0.165 4.902 4.740 -0.005 0.000 0.238 70 N C -0.377 175.121 175.510 -0.019 0.000 0.984 70 N CA -0.244 52.795 53.050 -0.018 0.000 0.935 70 N CB -0.023 38.447 38.487 -0.029 0.000 1.122 70 N HN 0.122 nan 8.380 nan 0.000 0.510 71 L N 2.668 123.881 121.223 -0.016 0.000 2.769 71 L HA 0.278 4.615 4.340 -0.005 0.000 0.240 71 L C 1.868 178.723 176.870 -0.025 0.000 1.163 71 L CA 0.154 54.982 54.840 -0.019 0.000 0.962 71 L CB 0.221 42.272 42.059 -0.014 0.000 1.258 71 L HN 0.538 nan 8.230 nan 0.000 0.513 72 Q N -0.014 119.771 119.800 -0.025 0.000 2.123 72 Q HA 0.022 4.359 4.340 -0.005 0.000 0.196 72 Q C -0.017 175.966 176.000 -0.028 0.000 0.958 72 Q CA 1.057 56.845 55.803 -0.025 0.000 0.841 72 Q CB 0.440 29.164 28.738 -0.023 0.000 0.915 72 Q HN 0.294 nan 8.270 nan 0.000 0.455 73 D N 0.683 121.065 120.400 -0.031 0.000 2.225 73 D HA 0.280 4.917 4.640 -0.005 0.000 0.248 73 D C -1.005 175.274 176.300 -0.035 0.000 1.096 73 D CA -0.269 53.712 54.000 -0.032 0.000 0.863 73 D CB 1.574 42.354 40.800 -0.034 0.000 1.156 73 D HN 0.122 nan 8.370 nan 0.000 0.450 74 L N 2.026 123.228 121.223 -0.034 0.000 2.349 74 L HA 0.475 4.813 4.340 -0.005 0.000 0.278 74 L C 0.597 177.446 176.870 -0.035 0.000 0.996 74 L CA -0.336 54.481 54.840 -0.038 0.000 0.825 74 L CB 1.635 43.670 42.059 -0.040 0.000 1.243 74 L HN 0.431 nan 8.230 nan 0.000 0.412 75 G N 2.947 111.725 108.800 -0.037 0.000 2.590 75 G HA2 0.052 4.009 3.960 -0.005 0.000 0.276 75 G HA3 0.052 4.009 3.960 -0.005 0.000 0.276 75 G C -0.456 174.428 174.900 -0.026 0.000 1.337 75 G CA -0.588 44.495 45.100 -0.029 0.000 1.030 75 G HN 0.644 nan 8.290 nan 0.000 0.534 76 K N -0.219 120.171 120.400 -0.017 0.000 2.349 76 K HA 0.174 4.491 4.320 -0.005 0.000 0.288 76 K C -0.509 176.084 176.600 -0.012 0.000 1.058 76 K CA -0.541 55.739 56.287 -0.010 0.000 0.953 76 K CB 0.352 32.852 32.500 0.000 0.000 0.997 76 K HN 0.052 nan 8.250 nan 0.000 0.477 77 L N 3.868 125.080 121.223 -0.019 0.000 2.380 77 L HA 0.103 4.440 4.340 -0.005 0.000 0.273 77 L C 0.202 177.077 176.870 0.008 0.000 1.138 77 L CA 0.321 55.148 54.840 -0.022 0.000 0.832 77 L CB 0.550 42.586 42.059 -0.038 0.000 1.124 77 L HN 0.547 nan 8.230 nan 0.000 0.454 78 N N 3.597 122.316 118.700 0.031 0.000 2.569 78 N HA 0.268 5.005 4.740 -0.005 0.000 0.254 78 N C 0.355 175.938 175.510 0.121 0.000 1.004 78 N CA -0.399 52.692 53.050 0.068 0.000 0.904 78 N CB 0.607 39.139 38.487 0.075 0.000 1.165 78 N HN 0.357 nan 8.380 nan 0.000 0.513 79 I N 1.477 122.120 120.570 0.122 0.000 2.296 79 I HA 0.283 4.450 4.170 -0.005 0.000 0.242 79 I C 1.384 177.672 176.117 0.285 0.000 1.087 79 I CA 1.345 62.776 61.300 0.219 0.000 1.393 79 I CB -1.803 36.267 38.000 0.118 0.000 1.093 79 I HN 0.735 nan 8.210 nan 0.000 0.421 80 G N 1.220 110.117 108.800 0.162 0.000 2.733 80 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.686 80 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.686 80 G C 0.087 175.067 174.900 0.134 0.000 1.373 80 G CA -0.180 44.998 45.100 0.130 0.000 0.838 80 G HN 0.397 nan 8.290 nan 0.000 0.588 81 E N -0.075 120.202 120.200 0.129 0.000 2.511 81 E HA 0.271 4.618 4.350 -0.005 0.000 0.209 81 E C 0.397 177.133 176.600 0.226 0.000 0.986 81 E CA 0.713 57.217 56.400 0.174 0.000 0.974 81 E CB 0.465 30.238 29.700 0.123 0.000 1.030 81 E HN 0.818 nan 8.360 nan 0.000 0.490 82 D N -2.477 118.024 120.400 0.169 0.000 2.570 82 D HA 0.153 4.790 4.640 -0.005 0.000 0.244 82 D C 0.806 177.218 176.300 0.186 0.000 1.178 82 D CA -0.825 53.245 54.000 0.117 0.000 0.881 82 D CB 1.268 42.066 40.800 -0.004 0.000 1.453 82 D HN -0.269 nan 8.370 nan 0.000 0.447 83 V N 0.189 120.240 119.914 0.228 0.000 2.250 83 V HA -0.310 3.807 4.120 -0.005 0.000 0.250 83 V C 2.317 178.498 176.094 0.144 0.000 1.060 83 V CA 2.411 64.911 62.300 0.333 0.000 1.030 83 V CB -0.813 31.169 31.823 0.265 0.000 0.643 83 V HN 0.758 nan 8.190 nan 0.000 0.445 84 E N -0.256 119.960 120.200 0.027 0.000 2.038 84 E HA -0.300 4.047 4.350 -0.005 0.000 0.195 84 E C 2.362 178.966 176.600 0.006 0.000 1.000 84 E CA 1.707 58.085 56.400 -0.036 0.000 0.803 84 E CB -0.148 29.509 29.700 -0.072 0.000 0.750 84 E HN 0.717 nan 8.360 nan 0.000 0.448 85 E N 0.035 120.251 120.200 0.028 0.000 2.118 85 E HA -0.230 4.117 4.350 -0.005 0.000 0.195 85 E C 2.265 178.896 176.600 0.052 0.000 0.992 85 E CA 1.907 58.332 56.400 0.041 0.000 0.804 85 E CB -0.085 29.647 29.700 0.052 0.000 0.741 85 E HN 0.392 nan 8.360 nan 0.000 0.458 86 M N -0.947 118.667 119.600 0.024 0.000 2.193 86 M HA -0.041 4.436 4.480 -0.005 0.000 0.265 86 M C 1.911 178.205 176.300 -0.010 0.000 1.071 86 M CA 0.755 55.982 55.300 -0.122 0.000 1.140 86 M CB -0.286 31.966 32.600 -0.580 0.000 1.369 86 M HN 0.031 nan 8.290 nan 0.000 0.423 87 L N 1.144 122.409 121.223 0.070 0.000 2.042 87 L HA -0.056 4.281 4.340 -0.005 0.000 0.210 87 L C 2.811 179.733 176.870 0.086 0.000 1.076 87 L CA 1.829 56.727 54.840 0.098 0.000 0.749 87 L CB -1.219 40.850 42.059 0.015 0.000 0.893 87 L HN 0.378 nan 8.230 nan 0.000 0.432 88 R N -1.472 119.061 120.500 0.056 0.000 2.120 88 R HA -0.140 4.197 4.340 -0.005 0.000 0.234 88 R C 2.576 178.936 176.300 0.101 0.000 1.123 88 R CA 1.335 57.467 56.100 0.053 0.000 0.975 88 R CB -0.138 30.178 30.300 0.028 0.000 0.866 88 R HN 0.320 nan 8.270 nan 0.000 0.446 89 S N 0.342 116.127 115.700 0.142 0.000 2.371 89 S HA -0.119 4.349 4.470 -0.005 0.000 0.224 89 S C 1.207 175.952 174.600 0.241 0.000 1.029 89 S CA 1.364 59.675 58.200 0.186 0.000 0.978 89 S CB -0.121 63.216 63.200 0.229 0.000 0.833 89 S HN 0.297 nan 8.310 nan 0.000 0.466 90 D N 1.377 121.962 120.400 0.309 0.000 2.123 90 D HA -0.098 4.539 4.640 -0.005 0.000 0.196 90 D C 1.921 178.374 176.300 0.254 0.000 0.992 90 D CA 0.961 55.170 54.000 0.349 0.000 0.833 90 D CB -0.627 40.319 40.800 0.244 0.000 0.954 90 D HN 0.370 nan 8.370 nan 0.000 0.455 91 L N 1.086 122.415 121.223 0.176 0.000 2.012 91 L HA -0.120 4.217 4.340 -0.005 0.000 0.210 91 L C 2.120 179.074 176.870 0.139 0.000 1.073 91 L CA 1.960 56.886 54.840 0.143 0.000 0.748 91 L CB -0.843 41.269 42.059 0.090 0.000 0.891 91 L HN -0.012 nan 8.230 nan 0.000 0.431 92 A N -0.959 121.938 122.820 0.128 0.000 1.972 92 A HA -0.167 4.150 4.320 -0.005 0.000 0.219 92 A C 2.215 179.872 177.584 0.122 0.000 1.169 92 A CA 1.736 53.837 52.037 0.107 0.000 0.635 92 A CB -0.886 18.168 19.000 0.089 0.000 0.810 92 A HN 0.478 nan 8.150 nan 0.000 0.446 93 L N -0.128 121.192 121.223 0.162 0.000 2.056 93 L HA -0.109 4.228 4.340 -0.005 0.000 0.207 93 L C 2.259 179.236 176.870 0.179 0.000 1.078 93 L CA 2.027 56.965 54.840 0.163 0.000 0.749 93 L CB -0.564 41.621 42.059 0.209 0.000 0.901 93 L HN 0.371 nan 8.230 nan 0.000 0.433 94 E N -0.609 119.730 120.200 0.232 0.000 2.047 94 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 94 E C 2.215 178.912 176.600 0.162 0.000 0.987 94 E CA 0.984 57.527 56.400 0.238 0.000 0.799 94 E CB -0.396 29.468 29.700 0.272 0.000 0.752 94 E HN 0.292 nan 8.360 nan 0.000 0.449 95 L N 1.960 123.263 121.223 0.132 0.000 2.042 95 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 95 L C 1.890 178.809 176.870 0.082 0.000 1.076 95 L CA 1.691 56.589 54.840 0.096 0.000 0.749 95 L CB -0.956 41.152 42.059 0.081 0.000 0.893 95 L HN 0.038 nan 8.230 nan 0.000 0.432 96 D N -0.953 119.497 120.400 0.083 0.000 2.144 96 D HA -0.105 4.532 4.640 -0.005 0.000 0.200 96 D C 2.117 178.456 176.300 0.065 0.000 0.978 96 D CA 1.331 55.370 54.000 0.066 0.000 0.833 96 D CB -0.162 40.672 40.800 0.058 0.000 0.961 96 D HN 0.394 nan 8.370 nan 0.000 0.470 97 G N 0.706 109.556 108.800 0.083 0.000 2.408 97 G HA2 -0.138 3.820 3.960 -0.005 0.000 0.217 97 G HA3 -0.138 3.820 3.960 -0.005 0.000 0.217 97 G C 1.705 176.648 174.900 0.071 0.000 1.150 97 G CA 1.004 46.152 45.100 0.080 0.000 0.776 97 G HN 0.367 nan 8.290 nan 0.000 0.542 98 A N 0.649 123.515 122.820 0.077 0.000 1.898 98 A HA 0.032 4.349 4.320 -0.005 0.000 0.216 98 A C 2.179 179.787 177.584 0.040 0.000 1.181 98 A CA 2.060 54.132 52.037 0.058 0.000 0.620 98 A CB -0.401 18.637 19.000 0.063 0.000 0.819 98 A HN 0.383 nan 8.150 nan 0.000 0.442 99 K N 0.089 120.514 120.400 0.043 0.000 1.991 99 K HA -0.222 4.095 4.320 -0.005 0.000 0.212 99 K C 1.819 178.436 176.600 0.029 0.000 1.049 99 K CA 2.029 58.336 56.287 0.034 0.000 0.932 99 K CB -0.368 32.156 32.500 0.038 0.000 0.717 99 K HN 0.674 nan 8.250 nan 0.000 0.441 100 N N 0.479 119.201 118.700 0.037 0.000 2.149 100 N HA -0.188 4.549 4.740 -0.005 0.000 0.188 100 N C 1.934 177.445 175.510 0.001 0.000 1.019 100 N CA 1.113 54.188 53.050 0.041 0.000 0.857 100 N CB -0.114 38.403 38.487 0.050 0.000 0.997 100 N HN 0.123 nan 8.380 nan 0.000 0.426 101 L N 0.963 122.189 121.223 0.005 0.000 2.017 101 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 101 L C 2.495 179.340 176.870 -0.042 0.000 1.073 101 L CA 1.253 56.087 54.840 -0.011 0.000 0.745 101 L CB -0.202 41.867 42.059 0.017 0.000 0.894 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 R N -0.512 119.974 120.500 -0.023 0.000 2.091 102 R HA -0.233 4.104 4.340 -0.005 0.000 0.238 102 R C 2.214 178.480 176.300 -0.057 0.000 1.136 102 R CA 1.735 57.819 56.100 -0.027 0.000 0.959 102 R CB -0.288 30.009 30.300 -0.005 0.000 0.856 102 R HN 0.418 nan 8.270 nan 0.000 0.437 103 E N 0.333 120.491 120.200 -0.071 0.000 2.047 103 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 103 E C 1.928 178.340 176.600 -0.313 0.000 0.987 103 E CA 1.066 57.403 56.400 -0.104 0.000 0.799 103 E CB -0.007 29.682 29.700 -0.018 0.000 0.752 103 E HN 0.371 nan 8.360 nan 0.000 0.449 104 A N 0.942 123.459 122.820 -0.504 0.000 1.930 104 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 104 A C 2.119 179.511 177.584 -0.321 0.000 1.175 104 A CA 1.016 52.572 52.037 -0.803 0.000 0.627 104 A CB -0.516 18.152 19.000 -0.554 0.000 0.815 104 A HN 0.302 nan 8.150 nan 0.000 0.443 105 I N -0.363 120.105 120.570 -0.170 0.000 2.252 105 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 105 I C 2.675 178.745 176.117 -0.077 0.000 1.102 105 I CA 1.114 62.363 61.300 -0.085 0.000 1.385 105 I CB -0.488 37.484 38.000 -0.047 0.000 1.064 105 I HN 0.396 nan 8.210 nan 0.000 0.414 106 G N -0.235 108.523 108.800 -0.071 0.000 2.422 106 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.218 106 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.218 106 G C 1.626 176.493 174.900 -0.056 0.000 1.146 106 G CA 0.697 45.769 45.100 -0.046 0.000 0.769 106 G HN 0.388 nan 8.290 nan 0.000 0.547 107 Y N 1.805 122.007 120.300 -0.162 0.000 2.220 107 Y HA 0.206 4.753 4.550 -0.005 0.000 0.291 107 Y C 2.887 178.720 175.900 -0.112 0.000 1.129 107 Y CA 1.058 59.091 58.100 -0.111 0.000 1.161 107 Y CB -0.353 38.065 38.460 -0.070 0.000 0.997 107 Y HN 0.237 nan 8.280 nan 0.000 0.522 108 A N 0.145 122.854 122.820 -0.184 0.000 1.917 108 A HA -0.319 3.999 4.320 -0.005 0.000 0.219 108 A C 1.928 179.281 177.584 -0.384 0.000 1.182 108 A CA 2.330 54.225 52.037 -0.236 0.000 0.633 108 A CB -1.292 17.651 19.000 -0.094 0.000 0.819 108 A HN 0.652 nan 8.150 nan 0.000 0.448 109 D N -0.358 119.868 120.400 -0.290 0.000 2.144 109 D HA -0.147 4.490 4.640 -0.005 0.000 0.199 109 D C 2.145 178.173 176.300 -0.455 0.000 0.984 109 D CA 1.871 55.700 54.000 -0.285 0.000 0.834 109 D CB 0.017 40.773 40.800 -0.073 0.000 0.955 109 D HN 0.530 nan 8.370 nan 0.000 0.465 110 S N -0.680 114.753 115.700 -0.444 0.000 2.496 110 S HA -0.061 4.406 4.470 -0.005 0.000 0.224 110 S C 1.790 176.078 174.600 -0.521 0.000 0.996 110 S CA 0.617 58.554 58.200 -0.439 0.000 0.927 110 S CB 0.076 63.108 63.200 -0.278 0.000 0.774 110 S HN 0.260 nan 8.310 nan 0.000 0.524 111 V N -2.185 117.372 119.914 -0.596 0.000 3.514 111 V HA 0.432 4.549 4.120 -0.005 0.000 0.301 111 V C 0.341 176.274 176.094 -0.268 0.000 1.346 111 V CA -0.102 61.982 62.300 -0.361 0.000 1.156 111 V CB -1.991 29.628 31.823 -0.340 0.000 1.029 111 V HN 0.537 nan 8.190 nan 0.000 0.428 112 H N -0.898 117.847 119.070 -0.541 0.000 3.109 112 H HA -0.155 4.398 4.556 -0.005 0.000 0.245 112 H C 0.483 175.296 175.328 -0.858 0.000 1.187 112 H CA 1.099 56.608 56.048 -0.898 0.000 1.136 112 H CB -1.723 27.849 29.762 -0.318 0.000 1.243 112 H HN 0.625 nan 8.280 nan 0.000 0.328 113 D N 0.252 120.340 120.400 -0.519 0.000 2.608 113 D HA 0.041 4.678 4.640 -0.005 0.000 0.224 113 D C 0.634 176.803 176.300 -0.219 0.000 1.123 113 D CA -0.066 53.785 54.000 -0.249 0.000 1.030 113 D CB -0.389 40.346 40.800 -0.109 0.000 1.093 113 D HN 0.385 nan 8.370 nan 0.000 0.497 114 Y N 0.591 120.911 120.300 0.033 0.000 2.352 114 Y HA -0.138 4.409 4.550 -0.005 0.000 0.292 114 Y C 2.344 178.258 175.900 0.023 0.000 1.136 114 Y CA 0.722 58.833 58.100 0.018 0.000 1.227 114 Y CB -0.511 37.965 38.460 0.026 0.000 0.991 114 Y HN 0.304 nan 8.280 nan 0.000 0.545 115 V N -1.806 118.206 119.914 0.163 0.000 2.488 115 V HA -0.152 3.965 4.120 -0.005 0.000 0.246 115 V C 2.011 178.155 176.094 0.083 0.000 1.046 115 V CA 2.085 64.452 62.300 0.111 0.000 1.053 115 V CB -0.558 31.322 31.823 0.096 0.000 0.679 115 V HN 0.316 nan 8.190 nan 0.000 0.458 116 S N 0.381 116.132 115.700 0.085 0.000 2.370 116 S HA -0.228 4.239 4.470 -0.005 0.000 0.226 116 S C 2.011 176.645 174.600 0.056 0.000 1.033 116 S CA 2.191 60.438 58.200 0.079 0.000 1.011 116 S CB -0.562 62.691 63.200 0.088 0.000 0.852 116 S HN 0.746 nan 8.310 nan 0.000 0.457 117 R N 1.145 121.671 120.500 0.044 0.000 2.083 117 R HA -0.178 4.159 4.340 -0.005 0.000 0.237 117 R C 2.022 178.346 176.300 0.040 0.000 1.137 117 R CA 2.059 58.182 56.100 0.038 0.000 0.951 117 R CB -0.505 29.830 30.300 0.057 0.000 0.851 117 R HN 0.370 nan 8.270 nan 0.000 0.434 118 D N -0.129 120.304 120.400 0.055 0.000 2.104 118 D HA -0.242 4.395 4.640 -0.005 0.000 0.194 118 D C 2.059 178.360 176.300 0.002 0.000 0.994 118 D CA 1.792 55.811 54.000 0.032 0.000 0.830 118 D CB -0.075 40.749 40.800 0.040 0.000 0.959 118 D HN 0.281 nan 8.370 nan 0.000 0.452 119 M N -0.500 119.098 119.600 -0.003 0.000 2.108 119 M HA -0.214 4.263 4.480 -0.005 0.000 0.261 119 M C 1.897 178.156 176.300 -0.069 0.000 1.066 119 M CA 1.442 56.715 55.300 -0.045 0.000 1.107 119 M CB -0.122 32.448 32.600 -0.051 0.000 1.356 119 M HN 0.157 nan 8.290 nan 0.000 0.406 120 M N -0.100 119.486 119.600 -0.023 0.000 2.175 120 M HA -0.145 4.332 4.480 -0.005 0.000 0.264 120 M C 2.026 178.305 176.300 -0.035 0.000 1.063 120 M CA 1.420 56.713 55.300 -0.012 0.000 1.119 120 M CB -0.414 32.212 32.600 0.043 0.000 1.377 120 M HN 0.320 nan 8.290 nan 0.000 0.415 121 I N 0.186 120.743 120.570 -0.023 0.000 2.286 121 I HA -0.276 3.891 4.170 -0.005 0.000 0.248 121 I C 2.178 178.272 176.117 -0.038 0.000 1.115 121 I CA 1.398 62.684 61.300 -0.023 0.000 1.392 121 I CB -0.354 37.640 38.000 -0.009 0.000 1.065 121 I HN 0.328 nan 8.210 nan 0.000 0.418 122 E N 0.827 121.000 120.200 -0.046 0.000 2.051 122 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 122 E C 2.301 178.851 176.600 -0.083 0.000 0.991 122 E CA 1.327 57.698 56.400 -0.049 0.000 0.799 122 E CB -0.091 29.586 29.700 -0.039 0.000 0.748 122 E HN 0.469 nan 8.360 nan 0.000 0.449 123 I N 0.735 121.206 120.570 -0.164 0.000 2.179 123 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 123 I C 2.443 178.433 176.117 -0.213 0.000 1.088 123 I CA 0.546 61.639 61.300 -0.346 0.000 1.357 123 I CB -0.166 37.521 38.000 -0.521 0.000 1.051 123 I HN 0.156 nan 8.210 nan 0.000 0.409 124 L N 1.109 122.266 121.223 -0.111 0.000 2.042 124 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 124 L C 2.613 179.457 176.870 -0.043 0.000 1.076 124 L CA 1.825 56.633 54.840 -0.053 0.000 0.749 124 L CB -0.744 41.300 42.059 -0.025 0.000 0.893 124 L HN 0.117 nan 8.230 nan 0.000 0.432 125 R N -0.696 119.779 120.500 -0.042 0.000 2.105 125 R HA -0.189 4.148 4.340 -0.005 0.000 0.239 125 R C 1.825 178.097 176.300 -0.047 0.000 1.135 125 R CA 1.904 57.987 56.100 -0.029 0.000 0.967 125 R CB -0.281 30.007 30.300 -0.019 0.000 0.861 125 R HN 0.432 nan 8.270 nan 0.000 0.442 126 D N 0.237 120.597 120.400 -0.067 0.000 2.144 126 D HA -0.131 4.506 4.640 -0.005 0.000 0.200 126 D C 1.792 177.888 176.300 -0.340 0.000 0.978 126 D CA 0.954 54.872 54.000 -0.136 0.000 0.833 126 D CB -0.084 40.732 40.800 0.027 0.000 0.961 126 D HN 0.257 nan 8.370 nan 0.000 0.470 127 E N 0.653 120.748 120.200 -0.175 0.000 2.106 127 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 127 E C 1.994 178.591 176.600 -0.006 0.000 0.984 127 E CA 0.562 56.916 56.400 -0.076 0.000 0.806 127 E CB -0.210 29.530 29.700 0.065 0.000 0.750 127 E HN 0.440 nan 8.360 nan 0.000 0.458 128 E N 0.188 120.383 120.200 -0.007 0.000 2.106 128 E HA -0.104 4.244 4.350 -0.005 0.000 0.192 128 E C 2.083 178.717 176.600 0.056 0.000 0.984 128 E CA 1.089 57.510 56.400 0.035 0.000 0.806 128 E CB -0.276 29.437 29.700 0.021 0.000 0.750 128 E HN 0.290 nan 8.360 nan 0.000 0.458 129 G N -0.441 108.369 108.800 0.016 0.000 2.446 129 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.217 129 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.217 129 G C 1.046 176.061 174.900 0.192 0.000 1.168 129 G CA 1.346 46.489 45.100 0.071 0.000 0.771 129 G HN 0.400 nan 8.290 nan 0.000 0.551 130 H N 0.120 119.288 119.070 0.162 0.000 2.352 130 H HA -0.016 4.537 4.556 -0.005 0.000 0.299 130 H C 2.650 178.112 175.328 0.224 0.000 1.097 130 H CA 0.911 57.073 56.048 0.190 0.000 1.311 130 H CB -0.028 29.833 29.762 0.165 0.000 1.377 130 H HN 0.320 nan 8.280 nan 0.000 0.504 131 I N 0.631 121.374 120.570 0.288 0.000 2.163 131 I HA -0.278 3.890 4.170 -0.005 0.000 0.243 131 I C 2.409 178.627 176.117 0.168 0.000 1.085 131 I CA 1.328 62.748 61.300 0.199 0.000 1.347 131 I CB -0.191 37.894 38.000 0.141 0.000 1.044 131 I HN 0.283 nan 8.210 nan 0.000 0.408 132 D N 0.057 120.558 120.400 0.169 0.000 2.123 132 D HA -0.273 4.365 4.640 -0.005 0.000 0.196 132 D C 1.923 178.321 176.300 0.163 0.000 0.992 132 D CA 1.390 55.474 54.000 0.139 0.000 0.833 132 D CB -0.209 40.673 40.800 0.137 0.000 0.954 132 D HN 0.428 nan 8.370 nan 0.000 0.455 133 W N 0.420 121.764 121.300 0.073 0.000 2.379 133 W HA -0.116 4.542 4.660 -0.003 0.000 0.307 133 W C 2.000 178.549 176.519 0.049 0.000 1.200 133 W CA 0.676 58.060 57.345 0.064 0.000 1.297 133 W CB -0.379 29.129 29.460 0.080 0.000 1.140 133 W HN -0.052 nan 8.180 nan 0.000 0.507 134 L N 1.066 122.350 121.223 0.102 0.000 2.012 134 L HA -0.222 4.115 4.340 -0.005 0.000 0.210 134 L C 2.257 179.013 176.870 -0.190 0.000 1.073 134 L CA 2.114 56.882 54.840 -0.120 0.000 0.748 134 L CB -1.802 40.302 42.059 0.075 0.000 0.891 134 L HN 0.171 nan 8.230 nan 0.000 0.431 135 E N -1.093 119.060 120.200 -0.078 0.000 2.085 135 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 135 E C 1.991 178.511 176.600 -0.133 0.000 0.994 135 E CA 1.832 58.185 56.400 -0.079 0.000 0.801 135 E CB -0.074 29.613 29.700 -0.022 0.000 0.743 135 E HN 0.493 nan 8.360 nan 0.000 0.453 136 T N 1.234 115.692 114.554 -0.159 0.000 2.708 136 T HA -0.146 4.202 4.350 -0.005 0.000 0.266 136 T C 1.599 176.150 174.700 -0.248 0.000 1.037 136 T CA 1.059 63.056 62.100 -0.171 0.000 1.146 136 T CB -0.156 68.626 68.868 -0.144 0.000 0.865 136 T HN 0.091 nan 8.240 nan 0.000 0.435 137 E N 1.281 121.215 120.200 -0.443 0.000 2.038 137 E HA -0.063 4.284 4.350 -0.005 0.000 0.195 137 E C 2.365 178.748 176.600 -0.362 0.000 1.000 137 E CA 0.884 57.028 56.400 -0.426 0.000 0.803 137 E CB -0.669 28.592 29.700 -0.732 0.000 0.750 137 E HN 0.453 nan 8.360 nan 0.000 0.448 138 L N 1.140 122.170 121.223 -0.322 0.000 2.042 138 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 138 L C 2.082 178.819 176.870 -0.221 0.000 1.076 138 L CA 1.291 55.971 54.840 -0.267 0.000 0.749 138 L CB -0.419 41.535 42.059 -0.175 0.000 0.893 138 L HN 0.029 nan 8.230 nan 0.000 0.432 139 D N -0.045 120.254 120.400 -0.168 0.000 2.117 139 D HA -0.121 4.516 4.640 -0.005 0.000 0.198 139 D C 2.404 178.634 176.300 -0.118 0.000 0.982 139 D CA 0.984 54.912 54.000 -0.121 0.000 0.828 139 D CB -0.152 40.597 40.800 -0.085 0.000 0.967 139 D HN 0.236 nan 8.370 nan 0.000 0.464 140 L N 0.522 121.673 121.223 -0.120 0.000 2.079 140 L HA -0.154 4.183 4.340 -0.005 0.000 0.210 140 L C 2.440 179.257 176.870 -0.088 0.000 1.081 140 L CA 0.684 55.494 54.840 -0.050 0.000 0.752 140 L CB -0.319 41.773 42.059 0.056 0.000 0.896 140 L HN 0.055 nan 8.230 nan 0.000 0.433 141 I N -0.715 119.668 120.570 -0.312 0.000 2.208 141 I HA -0.304 3.864 4.170 -0.005 0.000 0.245 141 I C 2.672 178.684 176.117 -0.174 0.000 1.097 141 I CA 1.145 62.209 61.300 -0.393 0.000 1.363 141 I CB -0.327 37.311 38.000 -0.604 0.000 1.051 141 I HN 0.391 nan 8.210 nan 0.000 0.413 142 Q N 0.926 120.641 119.800 -0.141 0.000 2.083 142 Q HA -0.125 4.212 4.340 -0.005 0.000 0.198 142 Q C 2.161 178.127 176.000 -0.055 0.000 0.969 142 Q CA 1.296 57.046 55.803 -0.087 0.000 0.838 142 Q CB -0.300 28.392 28.738 -0.077 0.000 0.900 142 Q HN 0.539 nan 8.270 nan 0.000 0.436 143 K N 0.685 121.056 120.400 -0.049 0.000 2.057 143 K HA -0.035 4.282 4.320 -0.005 0.000 0.206 143 K C 2.137 178.730 176.600 -0.011 0.000 1.050 143 K CA 1.495 57.766 56.287 -0.026 0.000 0.935 143 K CB -0.125 32.362 32.500 -0.021 0.000 0.715 143 K HN 0.307 nan 8.250 nan 0.000 0.439 144 M N -1.181 118.420 119.600 0.002 0.000 2.465 144 M HA 0.232 4.709 4.480 -0.005 0.000 0.249 144 M C 0.326 176.638 176.300 0.021 0.000 1.130 144 M CA 0.599 55.911 55.300 0.021 0.000 1.067 144 M CB 0.755 33.383 32.600 0.047 0.000 1.394 144 M HN 0.080 nan 8.290 nan 0.000 0.483 145 G N 1.768 110.571 108.800 0.004 0.000 2.712 145 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.686 145 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.686 145 G C -0.389 174.523 174.900 0.021 0.000 1.321 145 G CA -0.280 44.818 45.100 -0.003 0.000 0.813 145 G HN 0.357 nan 8.290 nan 0.000 0.599 146 L N 0.470 121.692 121.223 -0.001 0.000 2.056 146 L HA 0.031 4.369 4.340 -0.005 0.000 0.207 146 L C 2.849 179.760 176.870 0.068 0.000 1.078 146 L CA 2.999 57.852 54.840 0.020 0.000 0.749 146 L CB -0.776 41.270 42.059 -0.023 0.000 0.901 146 L HN 0.784 nan 8.230 nan 0.000 0.433 147 Q N -0.453 119.365 119.800 0.030 0.000 2.030 147 Q HA -0.238 4.099 4.340 -0.005 0.000 0.204 147 Q C 2.096 178.115 176.000 0.031 0.000 0.986 147 Q CA 2.155 57.971 55.803 0.021 0.000 0.843 147 Q CB -0.441 28.299 28.738 0.002 0.000 0.904 147 Q HN 0.680 nan 8.270 nan 0.000 0.420 148 N N -0.341 118.381 118.700 0.036 0.000 2.149 148 N HA -0.208 4.529 4.740 -0.005 0.000 0.188 148 N C 1.721 177.255 175.510 0.039 0.000 1.019 148 N CA 0.897 53.963 53.050 0.028 0.000 0.857 148 N CB -0.148 38.355 38.487 0.027 0.000 0.997 148 N HN 0.221 nan 8.380 nan 0.000 0.426 149 Y N 1.456 121.730 120.300 -0.043 0.000 2.145 149 Y HA -0.180 4.367 4.550 -0.006 0.000 0.286 149 Y C 1.983 177.853 175.900 -0.050 0.000 1.145 149 Y CA 1.176 59.244 58.100 -0.053 0.000 1.148 149 Y CB -0.244 38.177 38.460 -0.066 0.000 0.981 149 Y HN -0.021 nan 8.280 nan 0.000 0.507 150 L N 0.866 122.121 121.223 0.053 0.000 2.017 150 L HA -0.254 4.083 4.340 -0.005 0.000 0.208 150 L C 2.605 179.421 176.870 -0.089 0.000 1.073 150 L CA 2.052 56.877 54.840 -0.023 0.000 0.745 150 L CB -1.648 40.429 42.059 0.031 0.000 0.894 150 L HN 0.423 nan 8.230 nan 0.000 0.432 151 Q N -0.564 119.199 119.800 -0.061 0.000 2.181 151 Q HA -0.195 4.142 4.340 -0.005 0.000 0.205 151 Q C 1.929 177.872 176.000 -0.096 0.000 0.980 151 Q CA 1.706 57.473 55.803 -0.059 0.000 0.862 151 Q CB 0.011 28.727 28.738 -0.038 0.000 0.905 151 Q HN 0.491 nan 8.270 nan 0.000 0.429 152 A N 0.160 122.887 122.820 -0.154 0.000 2.216 152 A HA -0.102 4.215 4.320 -0.005 0.000 0.214 152 A C 1.513 178.970 177.584 -0.211 0.000 1.160 152 A CA 0.765 52.692 52.037 -0.183 0.000 0.725 152 A CB 0.018 18.879 19.000 -0.233 0.000 0.784 152 A HN 0.392 nan 8.150 nan 0.000 0.472 153 Q N -1.001 118.665 119.800 -0.223 0.000 2.282 153 Q HA 0.300 4.638 4.340 -0.005 0.000 0.206 153 Q C 1.530 177.477 176.000 -0.088 0.000 0.878 153 Q CA 0.039 55.729 55.803 -0.187 0.000 0.944 153 Q CB -0.016 28.580 28.738 -0.237 0.000 1.100 153 Q HN 0.724 nan 8.270 nan 0.000 0.509 154 I N 1.366 121.896 120.570 -0.066 0.000 2.315 154 I HA -0.183 3.984 4.170 -0.005 0.000 0.248 154 I C 0.688 176.790 176.117 -0.025 0.000 1.117 154 I CA 0.984 62.267 61.300 -0.029 0.000 1.404 154 I CB 0.299 38.283 38.000 -0.026 0.000 1.071 154 I HN 0.110 nan 8.210 nan 0.000 0.419 155 R N 1.733 122.212 120.500 -0.035 0.000 2.514 155 R HA 0.371 4.708 4.340 -0.005 0.000 0.301 155 R C -0.283 175.997 176.300 -0.033 0.000 0.962 155 R CA -0.723 55.359 56.100 -0.029 0.000 0.882 155 R CB 1.083 31.368 30.300 -0.026 0.000 1.143 155 R HN 0.089 nan 8.270 nan 0.000 0.452 156 E N 0.000 120.183 120.200 -0.028 0.000 2.725 156 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 156 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 156 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440