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 3eic_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.048 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.975 123.225 121.223 0.045 0.000 2.628 1 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 1 L C 0.244 177.151 176.870 0.063 0.000 1.209 1 L CA 0.917 55.791 54.840 0.058 0.000 0.930 1 L CB 0.488 42.573 42.059 0.044 0.000 1.183 1 L HN 0.305 nan 8.230 nan 0.000 0.492 2 Q N 4.468 124.319 119.800 0.085 0.000 2.484 2 Q HA 0.611 4.951 4.340 -0.000 0.000 0.285 2 Q C -1.054 174.994 176.000 0.080 0.000 1.097 2 Q CA -1.062 54.784 55.803 0.072 0.000 0.802 2 Q CB 2.364 31.142 28.738 0.065 0.000 1.444 2 Q HN 0.557 nan 8.270 nan 0.000 0.429 3 R N 0.055 120.589 120.500 0.058 0.000 2.637 3 R HA 0.657 4.997 4.340 -0.000 0.000 0.291 3 R C -0.974 175.353 176.300 0.045 0.000 0.963 3 R CA -0.410 55.721 56.100 0.052 0.000 0.901 3 R CB 2.311 32.629 30.300 0.030 0.000 1.160 3 R HN 0.477 nan 8.270 nan 0.000 0.457 4 T N 1.592 116.175 114.554 0.048 0.000 2.896 4 T HA 0.479 4.829 4.350 -0.000 0.000 0.297 4 T C -1.662 173.088 174.700 0.084 0.000 1.108 4 T CA -0.667 61.462 62.100 0.049 0.000 1.004 4 T CB 1.371 70.234 68.868 -0.009 0.000 1.159 4 T HN 0.340 nan 8.240 nan 0.000 0.499 5 L N 3.899 125.194 121.223 0.121 0.000 2.282 5 L HA 0.818 5.158 4.340 -0.000 0.000 0.288 5 L C -1.173 175.805 176.870 0.179 0.000 1.033 5 L CA -0.327 54.620 54.840 0.179 0.000 0.807 5 L CB 1.223 43.457 42.059 0.293 0.000 1.209 5 L HN 0.440 nan 8.230 nan 0.000 0.423 6 V N 6.280 126.290 119.914 0.160 0.000 2.495 6 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 6 V C -0.236 175.896 176.094 0.064 0.000 1.031 6 V CA -0.589 61.804 62.300 0.154 0.000 0.871 6 V CB 1.850 33.826 31.823 0.256 0.000 0.988 6 V HN 0.583 nan 8.190 nan 0.000 0.432 7 L N 5.414 126.669 121.223 0.054 0.000 2.296 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 7 L C -0.594 176.282 176.870 0.010 0.000 1.023 7 L CA -0.622 54.149 54.840 -0.114 0.000 0.812 7 L CB 1.641 43.508 42.059 -0.320 0.000 1.223 7 L HN 0.402 nan 8.230 nan 0.000 0.421 8 I N 3.545 124.135 120.570 0.034 0.000 2.325 8 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 8 I C 0.401 176.603 176.117 0.143 0.000 1.019 8 I CA -0.327 61.031 61.300 0.096 0.000 1.302 8 I CB 0.914 38.970 38.000 0.094 0.000 1.401 8 I HN 0.596 nan 8.210 nan 0.000 0.485 9 K N 7.389 127.864 120.400 0.125 0.000 2.090 9 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 9 K C -1.559 175.135 176.600 0.157 0.000 1.004 9 K CA -1.388 54.945 56.287 0.076 0.000 0.919 9 K CB 0.637 33.217 32.500 0.133 0.000 1.045 9 K HN 0.191 nan 8.250 nan 0.000 0.471 10 P HA -0.224 nan 4.420 nan 0.000 0.218 10 P C 0.563 178.011 177.300 0.247 0.000 1.148 10 P CA 1.356 64.469 63.100 0.022 0.000 0.822 10 P CB 0.059 31.574 31.700 -0.308 0.000 0.784 11 D N -0.147 120.463 120.400 0.351 0.000 2.218 11 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 11 D C 1.701 178.124 176.300 0.205 0.000 0.976 11 D CA 1.490 55.684 54.000 0.323 0.000 0.853 11 D CB -0.930 40.070 40.800 0.334 0.000 0.939 11 D HN 0.135 nan 8.370 nan 0.000 0.481 12 A N 0.047 122.976 122.820 0.180 0.000 1.930 12 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 12 A C 2.035 179.603 177.584 -0.027 0.000 1.175 12 A CA 0.710 52.769 52.037 0.037 0.000 0.627 12 A CB -0.941 18.031 19.000 -0.047 0.000 0.815 12 A HN 0.179 nan 8.150 nan 0.000 0.443 13 F N 0.028 120.022 119.950 0.072 0.000 2.113 13 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 13 F C 2.483 178.322 175.800 0.066 0.000 1.103 13 F CA 1.622 59.668 58.000 0.075 0.000 1.248 13 F CB -0.315 38.737 39.000 0.088 0.000 0.999 13 F HN 0.226 nan 8.300 nan 0.000 0.475 14 E N 0.833 121.190 120.200 0.260 0.000 2.070 14 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 14 E C 1.930 178.598 176.600 0.112 0.000 1.004 14 E CA 1.335 57.834 56.400 0.166 0.000 0.805 14 E CB -0.116 29.677 29.700 0.156 0.000 0.744 14 E HN 0.381 nan 8.360 nan 0.000 0.451 15 R N -0.323 120.234 120.500 0.094 0.000 2.334 15 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 15 R C 0.423 176.741 176.300 0.031 0.000 0.917 15 R CA 0.393 56.526 56.100 0.055 0.000 1.073 15 R CB 0.294 30.622 30.300 0.046 0.000 1.056 15 R HN -0.053 nan 8.270 nan 0.000 0.506 16 S N 0.517 116.234 115.700 0.029 0.000 3.682 16 S HA -0.132 4.337 4.470 -0.000 0.000 0.354 16 S C 0.412 174.987 174.600 -0.041 0.000 1.034 16 S CA 0.451 58.647 58.200 -0.007 0.000 1.084 16 S CB -1.249 61.957 63.200 0.010 0.000 0.903 16 S HN 0.401 nan 8.310 nan 0.000 0.470 17 L N -0.420 120.765 121.223 -0.064 0.000 2.769 17 L HA 0.173 4.513 4.340 -0.000 0.000 0.240 17 L C 1.845 178.649 176.870 -0.111 0.000 1.163 17 L CA -0.075 54.727 54.840 -0.064 0.000 0.962 17 L CB 0.230 42.270 42.059 -0.031 0.000 1.258 17 L HN 0.302 nan 8.230 nan 0.000 0.513 18 V N 0.602 120.393 119.914 -0.205 0.000 2.255 18 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 18 V C 2.713 178.731 176.094 -0.127 0.000 1.051 18 V CA 2.279 64.419 62.300 -0.265 0.000 1.018 18 V CB -0.698 30.830 31.823 -0.490 0.000 0.641 18 V HN 0.566 nan 8.190 nan 0.000 0.445 19 A N -0.133 122.632 122.820 -0.092 0.000 1.930 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 19 A C 2.179 179.748 177.584 -0.025 0.000 1.175 19 A CA 1.841 53.852 52.037 -0.042 0.000 0.627 19 A CB -0.532 18.448 19.000 -0.033 0.000 0.815 19 A HN 0.603 nan 8.150 nan 0.000 0.443 20 E N 0.487 120.668 120.200 -0.032 0.000 2.097 20 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 20 E C 1.626 178.216 176.600 -0.018 0.000 1.000 20 E CA 1.937 58.324 56.400 -0.022 0.000 0.804 20 E CB -0.397 29.290 29.700 -0.023 0.000 0.740 20 E HN 0.655 nan 8.360 nan 0.000 0.454 21 I N -0.395 120.161 120.570 -0.023 0.000 2.233 21 I HA -0.208 3.961 4.170 -0.000 0.000 0.243 21 I C 2.495 178.611 176.117 -0.001 0.000 1.093 21 I CA 1.067 62.358 61.300 -0.015 0.000 1.380 21 I CB -0.219 37.771 38.000 -0.016 0.000 1.067 21 I HN 0.191 nan 8.210 nan 0.000 0.413 22 M N 0.252 119.866 119.600 0.022 0.000 2.229 22 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 22 M C 2.310 178.639 176.300 0.049 0.000 1.063 22 M CA 1.725 57.072 55.300 0.077 0.000 1.114 22 M CB -0.695 31.969 32.600 0.107 0.000 1.387 22 M HN 0.356 nan 8.290 nan 0.000 0.420 23 G N 0.314 109.127 108.800 0.022 0.000 2.418 23 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 23 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 23 G C 1.640 176.542 174.900 0.004 0.000 1.158 23 G CA 0.545 45.654 45.100 0.015 0.000 0.771 23 G HN 0.371 nan 8.290 nan 0.000 0.545 24 R N -0.214 120.281 120.500 -0.008 0.000 2.096 24 R HA 0.070 4.410 4.340 -0.000 0.000 0.235 24 R C 2.550 178.837 176.300 -0.021 0.000 1.127 24 R CA 1.046 57.138 56.100 -0.014 0.000 0.968 24 R CB -0.329 29.959 30.300 -0.021 0.000 0.861 24 R HN 0.393 nan 8.270 nan 0.000 0.440 25 I N 0.343 120.872 120.570 -0.068 0.000 2.202 25 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 25 I C 2.512 178.619 176.117 -0.016 0.000 1.091 25 I CA 1.234 62.448 61.300 -0.144 0.000 1.368 25 I CB -0.288 37.408 38.000 -0.507 0.000 1.058 25 I HN 0.235 nan 8.210 nan 0.000 0.410 26 E N 1.497 121.702 120.200 0.009 0.000 2.085 26 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 26 E C 2.080 178.695 176.600 0.026 0.000 0.994 26 E CA 1.440 57.874 56.400 0.058 0.000 0.801 26 E CB 0.086 29.827 29.700 0.068 0.000 0.743 26 E HN 0.369 nan 8.360 nan 0.000 0.453 27 K N 0.169 120.577 120.400 0.013 0.000 2.283 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 27 K C 1.822 178.411 176.600 -0.019 0.000 1.048 27 K CA 0.714 56.999 56.287 -0.003 0.000 0.948 27 K CB 0.019 32.517 32.500 -0.002 0.000 0.742 27 K HN -0.058 nan 8.250 nan 0.000 0.458 28 K N 0.957 121.358 120.400 0.002 0.000 2.522 28 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 28 K C -0.195 176.253 176.600 -0.254 0.000 1.026 28 K CA 0.161 56.424 56.287 -0.039 0.000 1.119 28 K CB -0.144 32.431 32.500 0.123 0.000 0.856 28 K HN 0.159 nan 8.250 nan 0.000 0.513 29 N N -0.570 118.020 118.700 -0.184 0.000 2.829 29 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 29 N C -1.119 174.179 175.510 -0.353 0.000 1.090 29 N CA -0.088 52.816 53.050 -0.243 0.000 0.781 29 N CB -0.846 37.485 38.487 -0.261 0.000 1.124 29 N HN 0.049 nan 8.380 nan 0.000 0.559 30 F N 1.220 121.150 119.950 -0.033 0.000 2.384 30 F HA 0.399 4.926 4.527 -0.000 0.000 0.338 30 F C 0.933 176.802 175.800 0.115 0.000 1.103 30 F CA -0.088 57.914 58.000 0.002 0.000 1.157 30 F CB 0.837 39.768 39.000 -0.115 0.000 1.167 30 F HN -0.252 nan 8.300 nan 0.000 0.529 31 K N 3.692 124.307 120.400 0.359 0.000 2.207 31 K HA 0.467 4.787 4.320 -0.000 0.000 0.255 31 K C -0.576 176.193 176.600 0.282 0.000 0.941 31 K CA -0.612 55.831 56.287 0.261 0.000 0.825 31 K CB 2.301 34.877 32.500 0.127 0.000 1.119 31 K HN 0.557 nan 8.250 nan 0.000 0.430 32 I N 2.314 122.971 120.570 0.145 0.000 2.517 32 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 32 I C 1.406 177.475 176.117 -0.081 0.000 1.106 32 I CA -0.021 61.216 61.300 -0.104 0.000 1.402 32 I CB 0.649 38.573 38.000 -0.126 0.000 1.399 32 I HN 0.300 nan 8.210 nan 0.000 0.535 33 V N 4.602 124.430 119.914 -0.143 0.000 2.922 33 V HA 0.114 4.234 4.120 -0.000 0.000 0.242 33 V C 0.638 176.622 176.094 -0.183 0.000 1.094 33 V CA 1.071 63.299 62.300 -0.120 0.000 1.106 33 V CB 0.779 32.549 31.823 -0.088 0.000 0.799 33 V HN 0.760 nan 8.190 nan 0.000 0.474 34 S N -0.098 115.412 115.700 -0.316 0.000 2.546 34 S HA 0.731 5.201 4.470 -0.000 0.000 0.274 34 S C -0.866 173.578 174.600 -0.261 0.000 1.121 34 S CA -0.352 57.626 58.200 -0.371 0.000 0.887 34 S CB 2.453 65.119 63.200 -0.890 0.000 1.094 34 S HN 0.262 nan 8.310 nan 0.000 0.474 35 M N 2.476 122.127 119.600 0.085 0.000 2.322 35 M HA 0.482 4.962 4.480 -0.000 0.000 0.285 35 M C -2.280 174.205 176.300 0.309 0.000 1.119 35 M CA -0.349 55.094 55.300 0.238 0.000 0.953 35 M CB 1.631 34.267 32.600 0.060 0.000 1.701 35 M HN 0.564 nan 8.290 nan 0.000 0.479 36 K N 3.258 123.825 120.400 0.279 0.000 2.371 36 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 36 K C -1.727 174.822 176.600 -0.085 0.000 0.934 36 K CA -0.572 55.675 56.287 -0.067 0.000 0.798 36 K CB 2.804 35.060 32.500 -0.406 0.000 1.204 36 K HN 0.556 nan 8.250 nan 0.000 0.427 37 F N 2.274 122.033 119.950 -0.318 0.000 2.420 37 F HA 0.489 5.016 4.527 -0.000 0.000 0.342 37 F C -1.460 174.104 175.800 -0.394 0.000 1.113 37 F CA -0.551 57.336 58.000 -0.188 0.000 1.059 37 F CB 0.742 39.706 39.000 -0.060 0.000 1.128 37 F HN 0.466 nan 8.300 nan 0.000 0.475 38 W N 5.392 126.160 121.300 -0.887 0.000 2.424 38 W HA 0.337 4.997 4.660 -0.000 0.000 0.318 38 W C 1.001 176.851 176.519 -1.114 0.000 1.016 38 W CA -0.586 56.326 57.345 -0.722 0.000 1.268 38 W CB 1.503 30.737 29.460 -0.376 0.000 1.297 38 W HN 0.639 nan 8.180 nan 0.000 0.428 39 S N 1.410 116.722 115.700 -0.647 0.000 2.383 39 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 39 S C 0.626 175.063 174.600 -0.271 0.000 1.030 39 S CA 0.989 58.944 58.200 -0.408 0.000 1.002 39 S CB 0.081 63.259 63.200 -0.037 0.000 0.829 39 S HN 0.467 nan 8.310 nan 0.000 0.467 40 K N 0.747 121.059 120.400 -0.146 0.000 2.652 40 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 40 K C -1.066 175.503 176.600 -0.052 0.000 0.986 40 K CA -0.452 55.764 56.287 -0.117 0.000 0.867 40 K CB 1.644 34.094 32.500 -0.083 0.000 1.201 40 K HN 0.283 nan 8.250 nan 0.000 0.450 41 A N 4.913 127.657 122.820 -0.126 0.000 2.511 41 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 41 A C -2.255 175.220 177.584 -0.181 0.000 1.069 41 A CA -0.844 51.060 52.037 -0.222 0.000 0.763 41 A CB -0.411 18.395 19.000 -0.322 0.000 1.001 41 A HN 0.485 nan 8.150 nan 0.000 0.498 42 P HA 0.051 nan 4.420 nan 0.000 0.263 42 P C 0.861 178.044 177.300 -0.195 0.000 1.195 42 P CA -0.002 63.003 63.100 -0.158 0.000 0.762 42 P CB 0.439 32.041 31.700 -0.164 0.000 0.799 43 R N 4.461 124.882 120.500 -0.131 0.000 2.105 43 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 43 R C 1.960 178.190 176.300 -0.118 0.000 1.135 43 R CA 1.689 57.720 56.100 -0.115 0.000 0.967 43 R CB -0.394 29.859 30.300 -0.078 0.000 0.861 43 R HN 0.557 nan 8.270 nan 0.000 0.442 44 N N 0.353 118.979 118.700 -0.123 0.000 2.061 44 N HA -0.215 4.524 4.740 -0.000 0.000 0.193 44 N C 1.625 177.019 175.510 -0.194 0.000 1.030 44 N CA 1.304 54.282 53.050 -0.120 0.000 0.856 44 N CB -0.006 38.413 38.487 -0.113 0.000 1.023 44 N HN 0.120 nan 8.380 nan 0.000 0.424 45 L N 1.586 122.605 121.223 -0.340 0.000 2.042 45 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 45 L C 2.332 178.917 176.870 -0.475 0.000 1.076 45 L CA 1.041 55.510 54.840 -0.620 0.000 0.749 45 L CB -0.827 40.610 42.059 -1.038 0.000 0.893 45 L HN 0.302 nan 8.230 nan 0.000 0.432 46 I N -0.686 119.747 120.570 -0.227 0.000 2.286 46 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 46 I C 2.399 178.585 176.117 0.115 0.000 1.115 46 I CA 1.132 62.444 61.300 0.019 0.000 1.392 46 I CB -1.071 36.935 38.000 0.010 0.000 1.065 46 I HN 0.415 nan 8.210 nan 0.000 0.418 47 E N 0.243 120.475 120.200 0.054 0.000 2.107 47 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 47 E C 2.188 178.907 176.600 0.197 0.000 0.982 47 E CA 0.756 57.279 56.400 0.205 0.000 0.809 47 E CB -0.011 29.800 29.700 0.185 0.000 0.756 47 E HN 0.556 nan 8.360 nan 0.000 0.459 48 Q N -0.126 119.692 119.800 0.030 0.000 1.993 48 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 48 Q C 2.151 178.150 176.000 -0.002 0.000 0.984 48 Q CA 1.691 57.480 55.803 -0.023 0.000 0.837 48 Q CB -0.343 28.309 28.738 -0.144 0.000 0.902 48 Q HN 0.379 nan 8.270 nan 0.000 0.423 49 H N -0.560 118.428 119.070 -0.137 0.000 2.325 49 H HA -0.209 4.346 4.556 -0.000 0.000 0.293 49 H C 0.540 175.741 175.328 -0.211 0.000 1.106 49 H CA 1.950 57.892 56.048 -0.177 0.000 1.247 49 H CB -0.043 29.630 29.762 -0.148 0.000 1.359 49 H HN 0.275 nan 8.280 nan 0.000 0.488 50 Y N 0.610 121.052 120.300 0.236 0.000 2.683 50 Y HA 0.089 4.639 4.550 -0.000 0.000 0.297 50 Y C 1.762 177.917 175.900 0.424 0.000 1.147 50 Y CA -0.248 58.053 58.100 0.335 0.000 1.274 50 Y CB 0.233 38.875 38.460 0.303 0.000 1.143 50 Y HN 0.320 nan 8.280 nan 0.000 0.527 51 K N -0.125 120.464 120.400 0.315 0.000 2.059 51 K HA -0.295 4.025 4.320 -0.000 0.000 0.212 51 K C 1.286 177.935 176.600 0.081 0.000 1.050 51 K CA 2.308 58.688 56.287 0.155 0.000 0.927 51 K CB -0.284 32.245 32.500 0.049 0.000 0.714 51 K HN 0.232 nan 8.250 nan 0.000 0.447 52 E N 0.412 120.673 120.200 0.101 0.000 2.171 52 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 52 E C 1.657 178.195 176.600 -0.103 0.000 0.997 52 E CA 1.441 57.818 56.400 -0.038 0.000 0.810 52 E CB -0.077 29.558 29.700 -0.108 0.000 0.738 52 E HN 0.507 nan 8.360 nan 0.000 0.467 53 H N -0.984 118.160 119.070 0.122 0.000 2.533 53 H HA 0.116 4.672 4.556 -0.000 0.000 0.271 53 H C 1.782 177.012 175.328 -0.164 0.000 1.000 53 H CA 0.799 56.900 56.048 0.089 0.000 1.149 53 H CB 0.262 30.233 29.762 0.349 0.000 1.375 53 H HN 0.178 nan 8.280 nan 0.000 0.582 54 S N 0.645 116.109 115.700 -0.394 0.000 2.465 54 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 54 S C 1.548 175.731 174.600 -0.695 0.000 1.000 54 S CA 1.133 58.609 58.200 -1.206 0.000 0.964 54 S CB 0.083 62.760 63.200 -0.873 0.000 0.763 54 S HN 0.228 nan 8.310 nan 0.000 0.512 55 E N 0.338 120.323 120.200 -0.358 0.000 2.489 55 E HA 0.251 4.601 4.350 -0.000 0.000 0.204 55 E C 0.243 176.732 176.600 -0.186 0.000 1.006 55 E CA -0.034 56.229 56.400 -0.228 0.000 0.936 55 E CB 0.175 29.777 29.700 -0.164 0.000 1.002 55 E HN 0.466 nan 8.360 nan 0.000 0.488 56 Q N -0.210 119.448 119.800 -0.237 0.000 2.443 56 Q HA 0.089 4.429 4.340 -0.000 0.000 0.232 56 Q C 1.386 177.213 176.000 -0.288 0.000 1.026 56 Q CA 0.360 55.964 55.803 -0.331 0.000 0.924 56 Q CB 1.041 29.335 28.738 -0.740 0.000 1.256 56 Q HN 0.181 nan 8.270 nan 0.000 0.519 57 S N 0.292 115.865 115.700 -0.213 0.000 2.402 57 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 57 S C 1.578 176.175 174.600 -0.005 0.000 1.021 57 S CA 1.458 59.623 58.200 -0.059 0.000 0.974 57 S CB -0.532 62.683 63.200 0.025 0.000 0.800 57 S HN 0.669 nan 8.310 nan 0.000 0.484 58 Y N -0.551 119.802 120.300 0.089 0.000 2.546 58 Y HA 0.378 4.928 4.550 -0.000 0.000 0.287 58 Y C 1.758 177.687 175.900 0.048 0.000 1.158 58 Y CA -0.844 57.283 58.100 0.046 0.000 1.307 58 Y CB -0.957 37.507 38.460 0.007 0.000 1.036 58 Y HN 0.233 nan 8.280 nan 0.000 0.532 59 F N 2.287 122.148 119.950 -0.149 0.000 2.126 59 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 59 F C 1.746 177.546 175.800 -0.001 0.000 1.096 59 F CA 1.968 59.924 58.000 -0.073 0.000 1.255 59 F CB -0.246 38.690 39.000 -0.107 0.000 0.997 59 F HN 0.044 nan 8.300 nan 0.000 0.479 60 N N 0.593 119.299 118.700 0.010 0.000 2.135 60 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 60 N C 1.412 176.867 175.510 -0.091 0.000 1.027 60 N CA 1.641 54.652 53.050 -0.065 0.000 0.849 60 N CB -0.739 37.779 38.487 0.052 0.000 1.002 60 N HN 0.324 nan 8.380 nan 0.000 0.425 61 D N 0.454 120.842 120.400 -0.020 0.000 2.144 61 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 61 D C 1.595 177.898 176.300 0.005 0.000 0.978 61 D CA 0.540 54.541 54.000 0.002 0.000 0.833 61 D CB -0.471 40.345 40.800 0.027 0.000 0.961 61 D HN 0.359 nan 8.370 nan 0.000 0.470 62 N N 0.078 118.763 118.700 -0.024 0.000 2.120 62 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 62 N C 1.595 177.047 175.510 -0.097 0.000 1.024 62 N CA 0.934 53.960 53.050 -0.040 0.000 0.852 62 N CB -0.052 38.349 38.487 -0.144 0.000 1.003 62 N HN 0.116 nan 8.380 nan 0.000 0.424 63 C N 1.083 120.229 119.300 -0.257 0.000 2.413 63 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 63 C C 2.184 177.091 174.990 -0.138 0.000 1.265 63 C CA 0.472 59.333 59.018 -0.260 0.000 1.752 63 C CB -1.008 26.467 27.740 -0.443 0.000 1.998 63 C HN 0.525 nan 8.230 nan 0.000 0.489 64 D N -0.163 120.188 120.400 -0.082 0.000 2.117 64 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 64 D C 1.771 178.073 176.300 0.003 0.000 0.982 64 D CA 1.079 55.059 54.000 -0.034 0.000 0.828 64 D CB -0.633 40.166 40.800 -0.002 0.000 0.967 64 D HN 0.585 nan 8.370 nan 0.000 0.464 65 F N 1.107 121.007 119.950 -0.085 0.000 2.126 65 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 65 F C 2.069 177.832 175.800 -0.062 0.000 1.096 65 F CA 1.133 59.093 58.000 -0.067 0.000 1.255 65 F CB -0.029 38.928 39.000 -0.071 0.000 0.997 65 F HN -0.193 nan 8.300 nan 0.000 0.479 66 M N -0.315 119.045 119.600 -0.400 0.000 2.632 66 M HA -0.038 4.442 4.480 -0.000 0.000 0.256 66 M C 1.614 177.708 176.300 -0.344 0.000 1.080 66 M CA 0.617 55.638 55.300 -0.465 0.000 1.084 66 M CB -0.652 31.837 32.600 -0.186 0.000 1.439 66 M HN 0.204 nan 8.290 nan 0.000 0.509 67 V N -0.160 119.599 119.914 -0.258 0.000 3.528 67 V HA 0.029 4.149 4.120 -0.000 0.000 0.294 67 V C 1.725 177.722 176.094 -0.162 0.000 1.404 67 V CA 0.810 62.998 62.300 -0.187 0.000 1.065 67 V CB 0.152 31.896 31.823 -0.131 0.000 0.904 67 V HN 0.501 nan 8.190 nan 0.000 0.435 68 S N -0.741 114.852 115.700 -0.178 0.000 2.603 68 S HA 0.428 4.898 4.470 -0.000 0.000 0.220 68 S C 0.810 175.350 174.600 -0.100 0.000 0.967 68 S CA 0.465 58.609 58.200 -0.094 0.000 0.920 68 S CB 0.501 63.696 63.200 -0.009 0.000 0.773 68 S HN 0.683 nan 8.310 nan 0.000 0.529 69 G N 0.540 109.234 108.800 -0.177 0.000 2.561 69 G HA2 0.562 4.522 3.960 -0.000 0.000 0.310 69 G HA3 0.562 4.522 3.960 -0.000 0.000 0.310 69 G C -3.559 171.140 174.900 -0.335 0.000 1.292 69 G CA -1.232 43.753 45.100 -0.191 0.000 0.811 69 G HN 0.062 nan 8.290 nan 0.000 0.482 70 P HA 0.509 nan 4.420 nan 0.000 0.270 70 P C -0.540 176.279 177.300 -0.801 0.000 1.223 70 P CA -0.083 62.480 63.100 -0.895 0.000 0.785 70 P CB 0.896 31.749 31.700 -1.411 0.000 0.923 71 I N 1.123 121.340 120.570 -0.587 0.000 2.769 71 I HA 0.390 4.560 4.170 -0.000 0.000 0.298 71 I C -0.537 175.614 176.117 0.058 0.000 1.128 71 I CA -0.817 60.381 61.300 -0.171 0.000 1.031 71 I CB 2.027 39.866 38.000 -0.269 0.000 1.235 71 I HN 0.115 nan 8.210 nan 0.000 0.423 72 I N 4.042 124.759 120.570 0.245 0.000 2.406 72 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 72 I C -0.165 175.990 176.117 0.064 0.000 0.999 72 I CA -0.413 61.042 61.300 0.259 0.000 1.124 72 I CB 2.014 40.217 38.000 0.339 0.000 1.289 72 I HN 0.508 nan 8.210 nan 0.000 0.441 73 S N 7.250 122.999 115.700 0.082 0.000 2.462 73 S HA 0.801 5.271 4.470 -0.000 0.000 0.294 73 S C -0.667 174.086 174.600 0.257 0.000 1.144 73 S CA -0.662 57.517 58.200 -0.034 0.000 1.088 73 S CB 1.271 64.313 63.200 -0.264 0.000 1.009 73 S HN 0.466 nan 8.310 nan 0.000 0.484 74 I N 2.188 122.834 120.570 0.127 0.000 2.533 74 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 74 I C -1.008 175.003 176.117 -0.176 0.000 1.056 74 I CA -1.287 59.967 61.300 -0.076 0.000 1.057 74 I CB 2.326 40.103 38.000 -0.370 0.000 1.240 74 I HN 0.373 nan 8.210 nan 0.000 0.423 75 V N 6.002 125.682 119.914 -0.390 0.000 2.364 75 V HA 0.293 4.413 4.120 -0.000 0.000 0.272 75 V C -0.674 175.234 176.094 -0.310 0.000 1.036 75 V CA -0.388 61.721 62.300 -0.319 0.000 0.880 75 V CB 0.421 31.992 31.823 -0.419 0.000 0.991 75 V HN 0.436 nan 8.190 nan 0.000 0.460 76 Y N 2.855 123.122 120.300 -0.054 0.000 2.361 76 Y HA 0.517 5.067 4.550 -0.000 0.000 0.332 76 Y C 0.453 176.362 175.900 0.015 0.000 1.101 76 Y CA -0.342 57.748 58.100 -0.016 0.000 1.137 76 Y CB 1.655 40.082 38.460 -0.055 0.000 1.207 76 Y HN 0.607 nan 8.280 nan 0.000 0.463 77 E N 1.576 121.934 120.200 0.264 0.000 2.199 77 E HA 0.724 5.074 4.350 -0.000 0.000 0.269 77 E C -0.674 176.129 176.600 0.340 0.000 0.899 77 E CA -0.625 55.904 56.400 0.216 0.000 0.772 77 E CB 1.706 31.477 29.700 0.118 0.000 1.155 77 E HN 0.875 nan 8.360 nan 0.000 0.408 78 G N 1.336 110.335 108.800 0.333 0.000 2.328 78 G HA2 0.098 4.058 3.960 -0.000 0.000 0.295 78 G HA3 0.098 4.058 3.960 -0.000 0.000 0.295 78 G C -1.019 174.032 174.900 0.251 0.000 1.413 78 G CA -0.830 44.438 45.100 0.279 0.000 0.817 78 G HN 0.402 nan 8.290 nan 0.000 0.546 79 T N 0.961 115.580 114.554 0.109 0.000 2.866 79 T HA 0.294 4.644 4.350 -0.000 0.000 0.293 79 T C 0.780 175.602 174.700 0.204 0.000 1.005 79 T CA 1.885 64.045 62.100 0.100 0.000 1.162 79 T CB 0.496 69.374 68.868 0.017 0.000 0.968 79 T HN 1.169 nan 8.240 nan 0.000 0.530 80 D N 1.535 122.025 120.400 0.149 0.000 2.811 80 D HA -0.273 4.367 4.640 -0.000 0.000 0.231 80 D C 1.248 177.644 176.300 0.159 0.000 1.157 80 D CA 0.885 54.963 54.000 0.131 0.000 0.716 80 D CB -1.033 39.831 40.800 0.106 0.000 1.077 80 D HN 0.708 nan 8.370 nan 0.000 0.428 81 A N -0.245 122.690 122.820 0.192 0.000 1.927 81 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 81 A C 2.418 179.892 177.584 -0.183 0.000 1.185 81 A CA 1.738 53.755 52.037 -0.034 0.000 0.639 81 A CB -0.515 18.489 19.000 0.007 0.000 0.820 81 A HN 0.575 nan 8.150 nan 0.000 0.451 82 I N -0.904 119.629 120.570 -0.062 0.000 2.113 82 I HA -0.225 3.945 4.170 -0.000 0.000 0.238 82 I C 2.889 178.962 176.117 -0.074 0.000 1.070 82 I CA 1.710 62.971 61.300 -0.064 0.000 1.332 82 I CB -0.397 37.594 38.000 -0.014 0.000 1.044 82 I HN 0.460 nan 8.210 nan 0.000 0.402 83 S N 0.622 116.301 115.700 -0.035 0.000 2.383 83 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 83 S C 2.107 176.686 174.600 -0.036 0.000 1.026 83 S CA 1.140 59.326 58.200 -0.024 0.000 0.981 83 S CB -0.064 63.139 63.200 0.005 0.000 0.818 83 S HN 0.218 nan 8.310 nan 0.000 0.472 84 K N 0.977 121.358 120.400 -0.032 0.000 2.057 84 K HA 0.116 4.436 4.320 -0.000 0.000 0.206 84 K C 2.060 178.573 176.600 -0.145 0.000 1.050 84 K CA 1.117 57.398 56.287 -0.009 0.000 0.935 84 K CB -0.587 32.041 32.500 0.214 0.000 0.715 84 K HN 0.498 nan 8.250 nan 0.000 0.439 85 I N 0.588 120.962 120.570 -0.326 0.000 2.353 85 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 85 I C 2.572 178.573 176.117 -0.194 0.000 1.119 85 I CA 0.593 61.678 61.300 -0.358 0.000 1.417 85 I CB -0.151 37.548 38.000 -0.502 0.000 1.078 85 I HN 0.088 nan 8.210 nan 0.000 0.421 86 R N 0.773 121.184 120.500 -0.148 0.000 2.105 86 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 86 R C 2.357 178.617 176.300 -0.066 0.000 1.135 86 R CA 1.516 57.557 56.100 -0.098 0.000 0.967 86 R CB -0.351 29.907 30.300 -0.071 0.000 0.861 86 R HN 0.221 nan 8.270 nan 0.000 0.442 87 R N 0.175 120.641 120.500 -0.057 0.000 2.062 87 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 87 R C 2.190 178.471 176.300 -0.033 0.000 1.128 87 R CA 0.811 56.893 56.100 -0.031 0.000 0.960 87 R CB -0.631 29.661 30.300 -0.013 0.000 0.855 87 R HN 0.044 nan 8.270 nan 0.000 0.432 88 L N 1.238 122.431 121.223 -0.050 0.000 1.989 88 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 88 L C 2.415 179.256 176.870 -0.050 0.000 1.071 88 L CA 1.973 56.783 54.840 -0.050 0.000 0.749 88 L CB -1.016 40.993 42.059 -0.083 0.000 0.890 88 L HN 0.375 nan 8.230 nan 0.000 0.431 89 Q N -0.684 119.077 119.800 -0.065 0.000 2.062 89 Q HA -0.145 4.195 4.340 -0.000 0.000 0.209 89 Q C 1.381 177.366 176.000 -0.026 0.000 0.996 89 Q CA 1.584 57.360 55.803 -0.045 0.000 0.859 89 Q CB -0.319 28.385 28.738 -0.057 0.000 0.920 89 Q HN 0.595 nan 8.270 nan 0.000 0.415 90 G N 1.185 109.970 108.800 -0.025 0.000 2.582 90 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.288 90 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.288 90 G C -0.245 174.651 174.900 -0.007 0.000 1.247 90 G CA 0.476 45.568 45.100 -0.014 0.000 0.972 90 G HN 0.869 nan 8.290 nan 0.000 0.557 91 N N -2.442 116.255 118.700 -0.005 0.000 2.825 91 N HA 0.563 5.303 4.740 -0.000 0.000 0.253 91 N C 0.439 175.945 175.510 -0.007 0.000 1.426 91 N CA -0.323 52.725 53.050 -0.004 0.000 0.851 91 N CB 0.565 39.051 38.487 -0.002 0.000 1.470 91 N HN 0.523 nan 8.380 nan 0.000 0.517 92 I N -0.108 120.456 120.570 -0.010 0.000 2.657 92 I HA -0.037 4.133 4.170 -0.000 0.000 0.261 92 I C 1.233 177.343 176.117 -0.011 0.000 1.212 92 I CA 1.076 62.368 61.300 -0.014 0.000 1.453 92 I CB -0.367 37.620 38.000 -0.022 0.000 1.092 92 I HN 0.566 nan 8.210 nan 0.000 0.452 93 L N -1.250 119.968 121.223 -0.009 0.000 2.513 93 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 93 L C 0.377 177.244 176.870 -0.005 0.000 1.096 93 L CA 0.258 55.094 54.840 -0.007 0.000 0.857 93 L CB -0.193 41.862 42.059 -0.005 0.000 1.026 93 L HN -0.023 nan 8.230 nan 0.000 0.469 94 T N 1.494 116.045 114.554 -0.005 0.000 2.853 94 T HA 0.342 4.691 4.350 -0.000 0.000 0.317 94 T C -2.458 172.239 174.700 -0.005 0.000 1.059 94 T CA -1.385 60.713 62.100 -0.004 0.000 0.954 94 T CB 1.110 69.976 68.868 -0.003 0.000 0.994 94 T HN -0.190 nan 8.240 nan 0.000 0.479 95 P HA 0.359 nan 4.420 nan 0.000 0.269 95 P C 1.177 178.475 177.300 -0.004 0.000 1.215 95 P CA 0.624 63.721 63.100 -0.005 0.000 0.780 95 P CB 0.562 32.260 31.700 -0.004 0.000 0.898 96 G N 0.490 109.287 108.800 -0.005 0.000 2.279 96 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 96 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 96 G C 0.365 175.262 174.900 -0.006 0.000 1.015 96 G CA 0.311 45.409 45.100 -0.004 0.000 0.621 96 G HN 0.848 nan 8.290 nan 0.000 0.506 97 T N -0.920 113.629 114.554 -0.007 0.000 2.912 97 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 97 T C 1.691 176.385 174.700 -0.011 0.000 0.989 97 T CA -0.104 61.990 62.100 -0.010 0.000 0.995 97 T CB 1.740 70.602 68.868 -0.011 0.000 1.077 97 T HN 0.219 nan 8.240 nan 0.000 0.531 98 I N 0.434 120.995 120.570 -0.015 0.000 2.127 98 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 98 I C 3.109 179.222 176.117 -0.006 0.000 1.075 98 I CA 1.423 62.716 61.300 -0.012 0.000 1.334 98 I CB -0.303 37.687 38.000 -0.016 0.000 1.040 98 I HN 0.663 nan 8.210 nan 0.000 0.405 99 R N 0.408 120.905 120.500 -0.005 0.000 2.115 99 R HA -0.070 4.269 4.340 -0.000 0.000 0.230 99 R C 2.375 178.671 176.300 -0.006 0.000 1.111 99 R CA 1.180 57.279 56.100 -0.002 0.000 0.976 99 R CB -0.555 29.744 30.300 -0.001 0.000 0.870 99 R HN 0.480 nan 8.270 nan 0.000 0.445 100 G N 1.017 109.813 108.800 -0.007 0.000 2.402 100 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 100 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 100 G C 0.838 175.734 174.900 -0.007 0.000 1.162 100 G CA 0.814 45.910 45.100 -0.007 0.000 0.777 100 G HN 0.216 nan 8.290 nan 0.000 0.539 101 D N -0.141 120.255 120.400 -0.006 0.000 2.271 101 D HA 0.092 4.732 4.640 -0.000 0.000 0.206 101 D C 2.272 178.569 176.300 -0.005 0.000 0.967 101 D CA 0.460 54.457 54.000 -0.006 0.000 0.867 101 D CB 0.354 41.150 40.800 -0.006 0.000 0.960 101 D HN 0.351 nan 8.370 nan 0.000 0.509 102 L N -0.748 120.472 121.223 -0.005 0.000 2.840 102 L HA 0.403 4.743 4.340 -0.000 0.000 0.249 102 L C 0.669 177.538 176.870 -0.002 0.000 1.119 102 L CA -0.121 54.718 54.840 -0.002 0.000 0.930 102 L CB 0.666 42.724 42.059 -0.001 0.000 1.295 102 L HN -0.165 nan 8.230 nan 0.000 0.534 103 A N 0.014 122.831 122.820 -0.004 0.000 2.386 103 A HA 0.699 5.019 4.320 -0.000 0.000 0.308 103 A C -0.520 177.053 177.584 -0.018 0.000 1.128 103 A CA -0.253 51.778 52.037 -0.009 0.000 0.789 103 A CB 1.343 20.340 19.000 -0.005 0.000 1.325 103 A HN 0.075 nan 8.150 nan 0.000 0.437 104 N N -0.013 118.669 118.700 -0.029 0.000 2.550 104 N HA 0.222 4.962 4.740 -0.000 0.000 0.277 104 N C -1.748 173.732 175.510 -0.049 0.000 1.595 104 N CA -0.012 53.018 53.050 -0.033 0.000 0.888 104 N CB 0.456 38.927 38.487 -0.026 0.000 1.424 104 N HN 0.720 nan 8.380 nan 0.000 0.501 105 D N -0.642 119.718 120.400 -0.066 0.000 2.661 105 D HA 0.236 4.876 4.640 -0.000 0.000 0.228 105 D C 1.335 177.572 176.300 -0.106 0.000 1.210 105 D CA -0.657 53.286 54.000 -0.095 0.000 0.826 105 D CB 1.229 41.949 40.800 -0.133 0.000 1.542 105 D HN -0.011 nan 8.370 nan 0.000 0.447 106 I N 0.875 121.373 120.570 -0.120 0.000 2.761 106 I HA 0.127 4.296 4.170 -0.000 0.000 0.261 106 I C 1.398 177.399 176.117 -0.194 0.000 1.198 106 I CA 1.148 62.365 61.300 -0.138 0.000 1.482 106 I CB -0.573 37.348 38.000 -0.131 0.000 1.100 106 I HN 0.427 nan 8.210 nan 0.000 0.445 107 R N 1.363 121.723 120.500 -0.233 0.000 2.084 107 R HA 0.186 4.525 4.340 -0.000 0.000 0.209 107 R C 0.531 176.588 176.300 -0.404 0.000 1.173 107 R CA 0.172 56.081 56.100 -0.319 0.000 1.053 107 R CB 0.175 30.254 30.300 -0.369 0.000 0.948 107 R HN 0.336 nan 8.270 nan 0.000 0.460 108 E N 2.243 122.146 120.200 -0.494 0.000 1.861 108 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 108 E C -0.835 175.689 176.600 -0.126 0.000 1.137 108 E CA -0.163 55.950 56.400 -0.478 0.000 0.944 108 E CB 0.488 29.901 29.700 -0.479 0.000 1.092 108 E HN 0.397 nan 8.360 nan 0.000 0.420 109 N N 3.881 122.579 118.700 -0.003 0.000 2.365 109 N HA 0.106 4.845 4.740 -0.000 0.000 0.257 109 N C 0.571 176.132 175.510 0.084 0.000 1.287 109 N CA -0.340 52.726 53.050 0.027 0.000 0.882 109 N CB 0.080 38.568 38.487 0.002 0.000 1.250 109 N HN 0.476 nan 8.380 nan 0.000 0.507 110 L N -1.752 119.555 121.223 0.141 0.000 3.570 110 L HA -0.267 4.073 4.340 -0.000 0.000 0.382 110 L C 0.002 176.942 176.870 0.116 0.000 0.698 110 L CA 1.757 56.671 54.840 0.124 0.000 2.990 110 L CB -1.051 41.047 42.059 0.065 0.000 0.731 110 L HN 0.467 nan 8.230 nan 0.000 0.725 111 I N -1.144 119.494 120.570 0.113 0.000 2.692 111 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 111 I C -0.657 175.552 176.117 0.153 0.000 1.200 111 I CA -0.666 60.697 61.300 0.106 0.000 1.036 111 I CB 1.958 39.989 38.000 0.052 0.000 1.258 111 I HN 0.168 nan 8.210 nan 0.000 0.421 112 H N 6.480 125.595 119.070 0.074 0.000 2.457 112 H HA 0.845 5.401 4.556 -0.000 0.000 0.335 112 H C -1.252 174.124 175.328 0.081 0.000 1.115 112 H CA -0.227 55.885 56.048 0.107 0.000 1.219 112 H CB 1.774 31.628 29.762 0.152 0.000 1.471 112 H HN 0.727 nan 8.280 nan 0.000 0.491 113 A N 3.645 126.082 122.820 -0.638 0.000 2.355 113 A HA 0.474 4.794 4.320 -0.000 0.000 0.317 113 A C -0.408 176.779 177.584 -0.661 0.000 1.094 113 A CA -0.812 50.929 52.037 -0.494 0.000 0.764 113 A CB 1.042 19.903 19.000 -0.231 0.000 1.230 113 A HN 0.806 nan 8.150 nan 0.000 0.448 114 S N 1.273 116.812 115.700 -0.269 0.000 2.573 114 S HA 0.095 4.565 4.470 -0.000 0.000 0.297 114 S C 0.608 175.174 174.600 -0.057 0.000 1.280 114 S CA 0.776 58.952 58.200 -0.040 0.000 1.061 114 S CB 0.408 63.647 63.200 0.065 0.000 0.812 114 S HN 0.812 nan 8.310 nan 0.000 0.500 115 D N -0.445 119.958 120.400 0.004 0.000 2.398 115 D HA 0.128 4.768 4.640 -0.000 0.000 0.210 115 D C 0.398 176.709 176.300 0.018 0.000 1.094 115 D CA -0.098 53.906 54.000 0.006 0.000 0.839 115 D CB 0.032 40.855 40.800 0.037 0.000 0.963 115 D HN 0.429 nan 8.370 nan 0.000 0.506 116 S N -1.570 114.145 115.700 0.025 0.000 2.643 116 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 116 S C 0.363 174.980 174.600 0.029 0.000 1.166 116 S CA -0.794 57.421 58.200 0.025 0.000 0.815 116 S CB 1.318 64.536 63.200 0.029 0.000 1.139 116 S HN -0.138 nan 8.310 nan 0.000 0.472 117 E N 0.356 120.572 120.200 0.027 0.000 2.106 117 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 117 E C 0.646 177.266 176.600 0.034 0.000 0.984 117 E CA 1.402 57.820 56.400 0.030 0.000 0.806 117 E CB -0.142 29.573 29.700 0.026 0.000 0.750 117 E HN 0.583 nan 8.360 nan 0.000 0.458 118 D N 0.139 120.557 120.400 0.030 0.000 2.084 118 D HA -0.078 4.561 4.640 -0.000 0.000 0.196 118 D C 2.086 178.407 176.300 0.036 0.000 0.985 118 D CA 0.932 54.950 54.000 0.029 0.000 0.826 118 D CB -0.310 40.503 40.800 0.022 0.000 0.978 118 D HN -0.068 nan 8.370 nan 0.000 0.456 119 S N 0.636 116.361 115.700 0.041 0.000 2.372 119 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 119 S C 2.092 176.737 174.600 0.075 0.000 1.044 119 S CA 1.523 59.755 58.200 0.052 0.000 1.050 119 S CB -0.443 62.798 63.200 0.070 0.000 0.901 119 S HN 0.392 nan 8.310 nan 0.000 0.447 120 A N 1.104 123.970 122.820 0.076 0.000 1.877 120 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 120 A C 2.396 180.040 177.584 0.100 0.000 1.186 120 A CA 1.752 53.845 52.037 0.094 0.000 0.620 120 A CB -1.036 18.004 19.000 0.067 0.000 0.822 120 A HN 0.344 nan 8.150 nan 0.000 0.443 121 V N 0.613 120.572 119.914 0.074 0.000 2.287 121 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 121 V C 2.416 178.558 176.094 0.080 0.000 1.053 121 V CA 2.551 64.894 62.300 0.071 0.000 1.027 121 V CB -0.844 31.008 31.823 0.050 0.000 0.646 121 V HN 0.698 nan 8.190 nan 0.000 0.447 122 D N -0.035 120.405 120.400 0.065 0.000 2.097 122 D HA -0.170 4.469 4.640 -0.000 0.000 0.197 122 D C 2.188 178.536 176.300 0.080 0.000 0.984 122 D CA 1.614 55.644 54.000 0.050 0.000 0.826 122 D CB -0.090 40.722 40.800 0.021 0.000 0.973 122 D HN 0.555 nan 8.370 nan 0.000 0.460 123 E N -0.294 119.978 120.200 0.120 0.000 2.072 123 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 123 E C 2.410 179.246 176.600 0.392 0.000 0.985 123 E CA 0.571 57.118 56.400 0.246 0.000 0.801 123 E CB -0.043 29.823 29.700 0.276 0.000 0.750 123 E HN 0.391 nan 8.360 nan 0.000 0.452 124 I N 1.362 122.117 120.570 0.308 0.000 2.264 124 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 124 I C 2.663 178.984 176.117 0.341 0.000 1.111 124 I CA 1.424 62.935 61.300 0.352 0.000 1.382 124 I CB -0.323 37.797 38.000 0.201 0.000 1.060 124 I HN 0.149 nan 8.210 nan 0.000 0.418 125 S N 0.910 116.731 115.700 0.202 0.000 2.387 125 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 125 S C 1.997 176.640 174.600 0.071 0.000 1.026 125 S CA 0.678 58.958 58.200 0.134 0.000 0.972 125 S CB -0.747 62.498 63.200 0.074 0.000 0.814 125 S HN 0.398 nan 8.310 nan 0.000 0.477 126 I N -0.244 120.333 120.570 0.012 0.000 2.127 126 I HA -0.182 3.988 4.170 -0.000 0.000 0.241 126 I C 2.317 178.232 176.117 -0.337 0.000 1.075 126 I CA 1.833 62.998 61.300 -0.225 0.000 1.334 126 I CB -0.371 37.415 38.000 -0.356 0.000 1.040 126 I HN 0.376 nan 8.210 nan 0.000 0.405 127 W N -0.827 120.502 121.300 0.048 0.000 2.812 127 W HA 0.129 4.789 4.660 0.000 0.000 0.263 127 W C 0.424 176.764 176.519 -0.298 0.000 1.284 127 W CA -0.158 57.129 57.345 -0.097 0.000 1.430 127 W CB 0.193 29.628 29.460 -0.043 0.000 1.088 127 W HN -0.141 nan 8.180 nan 0.000 0.623 128 F N 1.417 121.544 119.950 0.294 0.000 2.622 128 F HA 0.333 4.859 4.527 -0.000 0.000 0.338 128 F C -2.093 173.779 175.800 0.121 0.000 1.334 128 F CA -2.081 56.041 58.000 0.203 0.000 1.179 128 F CB 0.049 39.157 39.000 0.180 0.000 1.471 128 F HN -0.366 nan 8.300 nan 0.000 0.576 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.175 63.100 0.125 0.000 0.800 129 P CB 0.000 31.737 31.700 0.062 0.000 0.726