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 3ee3_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.931 174.900 0.052 0.000 0.946 0 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1 L N 1.692 122.945 121.223 0.049 0.000 2.462 1 L HA 0.521 4.860 4.340 -0.003 0.000 0.272 1 L C 0.276 177.185 176.870 0.064 0.000 1.166 1 L CA 0.721 55.599 54.840 0.063 0.000 0.880 1 L CB 0.601 42.690 42.059 0.050 0.000 1.142 1 L HN 0.338 nan 8.230 nan 0.000 0.473 2 Q N 4.919 124.768 119.800 0.083 0.000 2.587 2 Q HA 0.651 4.990 4.340 -0.003 0.000 0.293 2 Q C -1.173 174.870 176.000 0.072 0.000 1.083 2 Q CA -1.164 54.678 55.803 0.065 0.000 0.792 2 Q CB 2.180 30.950 28.738 0.054 0.000 1.484 2 Q HN 0.493 nan 8.270 nan 0.000 0.446 3 R N 0.198 120.729 120.500 0.052 0.000 2.740 3 R HA 0.702 5.040 4.340 -0.003 0.000 0.282 3 R C -0.800 175.527 176.300 0.044 0.000 0.969 3 R CA -0.639 55.491 56.100 0.051 0.000 0.918 3 R CB 2.189 32.509 30.300 0.034 0.000 1.175 3 R HN 0.602 nan 8.270 nan 0.000 0.464 4 T N 0.898 115.484 114.554 0.053 0.000 2.864 4 T HA 0.489 4.837 4.350 -0.003 0.000 0.299 4 T C -1.561 173.201 174.700 0.104 0.000 1.166 4 T CA -0.664 61.470 62.100 0.057 0.000 1.007 4 T CB 1.655 70.520 68.868 -0.006 0.000 1.219 4 T HN 0.398 nan 8.240 nan 0.000 0.506 5 L N 3.702 125.008 121.223 0.137 0.000 2.282 5 L HA 0.826 5.164 4.340 -0.003 0.000 0.288 5 L C -1.145 175.847 176.870 0.204 0.000 1.033 5 L CA -0.340 54.616 54.840 0.193 0.000 0.807 5 L CB 1.218 43.445 42.059 0.281 0.000 1.209 5 L HN 0.446 nan 8.230 nan 0.000 0.423 6 V N 6.238 126.265 119.914 0.188 0.000 2.555 6 V HA 0.464 4.582 4.120 -0.003 0.000 0.302 6 V C -0.254 175.885 176.094 0.075 0.000 1.038 6 V CA -0.581 61.825 62.300 0.176 0.000 0.887 6 V CB 1.913 33.895 31.823 0.264 0.000 0.991 6 V HN 0.586 nan 8.190 nan 0.000 0.434 7 L N 5.344 126.600 121.223 0.053 0.000 2.296 7 L HA 0.561 4.899 4.340 -0.003 0.000 0.286 7 L C -0.573 176.306 176.870 0.016 0.000 1.023 7 L CA -0.665 54.109 54.840 -0.109 0.000 0.812 7 L CB 1.676 43.533 42.059 -0.338 0.000 1.223 7 L HN 0.390 nan 8.230 nan 0.000 0.421 8 I N 3.417 124.012 120.570 0.042 0.000 2.337 8 I HA 0.220 4.388 4.170 -0.003 0.000 0.291 8 I C 0.453 176.662 176.117 0.153 0.000 1.046 8 I CA -0.288 61.076 61.300 0.107 0.000 1.324 8 I CB 0.626 38.697 38.000 0.119 0.000 1.409 8 I HN 0.609 nan 8.210 nan 0.000 0.494 9 K N 7.599 128.077 120.400 0.131 0.000 2.107 9 K HA 0.257 4.575 4.320 -0.003 0.000 0.251 9 K C -1.494 175.221 176.600 0.192 0.000 1.012 9 K CA -1.350 54.988 56.287 0.085 0.000 0.920 9 K CB 0.444 33.025 32.500 0.134 0.000 1.033 9 K HN 0.204 nan 8.250 nan 0.000 0.478 10 P HA -0.215 nan 4.420 nan 0.000 0.218 10 P C 0.526 177.996 177.300 0.282 0.000 1.148 10 P CA 1.354 64.501 63.100 0.079 0.000 0.822 10 P CB 0.036 31.617 31.700 -0.199 0.000 0.784 11 D N -0.117 120.495 120.400 0.353 0.000 2.218 11 D HA -0.125 4.513 4.640 -0.003 0.000 0.204 11 D C 1.719 178.140 176.300 0.201 0.000 0.976 11 D CA 1.375 55.561 54.000 0.310 0.000 0.853 11 D CB -1.003 39.986 40.800 0.315 0.000 0.939 11 D HN 0.132 nan 8.370 nan 0.000 0.481 12 A N -0.029 122.898 122.820 0.179 0.000 1.930 12 A HA -0.008 4.311 4.320 -0.003 0.000 0.217 12 A C 2.004 179.564 177.584 -0.040 0.000 1.175 12 A CA 0.693 52.746 52.037 0.027 0.000 0.627 12 A CB -0.923 18.038 19.000 -0.066 0.000 0.815 12 A HN 0.188 nan 8.150 nan 0.000 0.443 13 F N -0.234 119.762 119.950 0.075 0.000 2.128 13 F HA -0.060 4.468 4.527 0.001 0.000 0.295 13 F C 2.379 178.219 175.800 0.066 0.000 1.100 13 F CA 1.532 59.579 58.000 0.077 0.000 1.260 13 F CB -0.346 38.710 39.000 0.093 0.000 1.009 13 F HN 0.262 nan 8.300 nan 0.000 0.476 14 E N 0.897 121.255 120.200 0.263 0.000 2.085 14 E HA -0.197 4.152 4.350 -0.003 0.000 0.194 14 E C 1.741 178.405 176.600 0.107 0.000 0.994 14 E CA 1.594 58.093 56.400 0.166 0.000 0.801 14 E CB -0.128 29.668 29.700 0.160 0.000 0.743 14 E HN 0.250 nan 8.360 nan 0.000 0.453 15 R N -0.764 119.788 120.500 0.086 0.000 2.393 15 R HA 0.267 4.605 4.340 -0.003 0.000 0.244 15 R C -0.147 176.168 176.300 0.024 0.000 0.920 15 R CA 0.592 56.722 56.100 0.049 0.000 1.076 15 R CB 0.389 30.714 30.300 0.042 0.000 1.119 15 R HN -0.049 nan 8.270 nan 0.000 0.524 16 S N 0.668 116.378 115.700 0.018 0.000 3.706 16 S HA -0.124 4.344 4.470 -0.003 0.000 0.363 16 S C 0.362 174.935 174.600 -0.044 0.000 0.999 16 S CA 0.375 58.566 58.200 -0.016 0.000 1.143 16 S CB -1.156 62.046 63.200 0.003 0.000 0.902 16 S HN 0.398 nan 8.310 nan 0.000 0.476 17 L N -0.476 120.704 121.223 -0.071 0.000 2.857 17 L HA 0.172 4.510 4.340 -0.003 0.000 0.249 17 L C 1.853 178.655 176.870 -0.114 0.000 1.172 17 L CA -0.062 54.737 54.840 -0.068 0.000 0.980 17 L CB 0.255 42.292 42.059 -0.036 0.000 1.299 17 L HN 0.324 nan 8.230 nan 0.000 0.535 18 V N 0.730 120.521 119.914 -0.204 0.000 2.287 18 V HA -0.336 3.782 4.120 -0.003 0.000 0.248 18 V C 2.667 178.685 176.094 -0.127 0.000 1.053 18 V CA 2.332 64.474 62.300 -0.264 0.000 1.027 18 V CB -0.618 30.914 31.823 -0.485 0.000 0.646 18 V HN 0.571 nan 8.190 nan 0.000 0.447 19 A N -0.371 122.395 122.820 -0.089 0.000 1.970 19 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 19 A C 2.150 179.719 177.584 -0.025 0.000 1.170 19 A CA 1.492 53.504 52.037 -0.042 0.000 0.645 19 A CB -0.393 18.587 19.000 -0.033 0.000 0.816 19 A HN 0.570 nan 8.150 nan 0.000 0.447 20 E N 0.811 120.992 120.200 -0.032 0.000 2.038 20 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 20 E C 1.632 178.223 176.600 -0.014 0.000 1.000 20 E CA 1.863 58.251 56.400 -0.020 0.000 0.803 20 E CB -0.447 29.240 29.700 -0.023 0.000 0.750 20 E HN 0.622 nan 8.360 nan 0.000 0.448 21 I N -0.111 120.447 120.570 -0.021 0.000 2.142 21 I HA -0.292 3.876 4.170 -0.003 0.000 0.240 21 I C 2.643 178.765 176.117 0.007 0.000 1.078 21 I CA 1.446 62.740 61.300 -0.010 0.000 1.343 21 I CB -0.316 37.677 38.000 -0.012 0.000 1.046 21 I HN 0.211 nan 8.210 nan 0.000 0.405 22 M N 0.267 119.882 119.600 0.025 0.000 2.159 22 M HA -0.124 4.355 4.480 -0.003 0.000 0.263 22 M C 2.385 178.722 176.300 0.062 0.000 1.063 22 M CA 1.941 57.288 55.300 0.079 0.000 1.110 22 M CB -0.844 31.812 32.600 0.093 0.000 1.374 22 M HN 0.399 nan 8.290 nan 0.000 0.411 23 G N 0.319 109.137 108.800 0.031 0.000 2.442 23 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 23 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 23 G C 1.617 176.526 174.900 0.016 0.000 1.141 23 G CA 0.696 45.810 45.100 0.023 0.000 0.763 23 G HN 0.398 nan 8.290 nan 0.000 0.554 24 R N -0.211 120.292 120.500 0.005 0.000 2.096 24 R HA 0.059 4.397 4.340 -0.003 0.000 0.235 24 R C 2.531 178.831 176.300 -0.000 0.000 1.127 24 R CA 1.091 57.190 56.100 -0.001 0.000 0.968 24 R CB -0.316 29.979 30.300 -0.009 0.000 0.861 24 R HN 0.410 nan 8.270 nan 0.000 0.440 25 I N 0.233 120.786 120.570 -0.029 0.000 2.286 25 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 25 I C 2.513 178.652 176.117 0.037 0.000 1.104 25 I CA 1.062 62.322 61.300 -0.068 0.000 1.397 25 I CB -0.306 37.473 38.000 -0.368 0.000 1.072 25 I HN 0.222 nan 8.210 nan 0.000 0.417 26 E N 1.741 121.971 120.200 0.050 0.000 2.097 26 E HA -0.270 4.079 4.350 -0.003 0.000 0.196 26 E C 2.002 178.622 176.600 0.034 0.000 1.000 26 E CA 1.474 57.921 56.400 0.078 0.000 0.804 26 E CB 0.090 29.837 29.700 0.079 0.000 0.740 26 E HN 0.378 nan 8.360 nan 0.000 0.454 27 K N -0.060 120.351 120.400 0.019 0.000 2.365 27 K HA -0.116 4.202 4.320 -0.003 0.000 0.199 27 K C 1.819 178.404 176.600 -0.025 0.000 1.045 27 K CA 0.810 57.095 56.287 -0.003 0.000 0.962 27 K CB 0.079 32.579 32.500 -0.000 0.000 0.759 27 K HN -0.093 nan 8.250 nan 0.000 0.469 28 K N 0.860 121.249 120.400 -0.018 0.000 2.404 28 K HA 0.036 4.355 4.320 -0.003 0.000 0.194 28 K C 0.127 176.564 176.600 -0.271 0.000 1.023 28 K CA 0.315 56.563 56.287 -0.066 0.000 1.094 28 K CB 0.002 32.546 32.500 0.073 0.000 0.841 28 K HN 0.109 nan 8.250 nan 0.000 0.523 29 N N -0.946 117.631 118.700 -0.205 0.000 2.999 29 N HA -0.168 4.571 4.740 -0.003 0.000 0.242 29 N C -1.150 174.157 175.510 -0.339 0.000 1.016 29 N CA -0.053 52.841 53.050 -0.259 0.000 0.894 29 N CB -1.034 37.294 38.487 -0.266 0.000 1.113 29 N HN 0.068 nan 8.380 nan 0.000 0.555 30 F N 1.689 121.628 119.950 -0.019 0.000 2.389 30 F HA 0.367 4.891 4.527 -0.005 0.000 0.337 30 F C 1.087 176.965 175.800 0.131 0.000 1.112 30 F CA 0.050 58.061 58.000 0.018 0.000 1.192 30 F CB 0.700 39.643 39.000 -0.096 0.000 1.185 30 F HN -0.262 nan 8.300 nan 0.000 0.552 31 K N 3.569 124.192 120.400 0.373 0.000 2.164 31 K HA 0.475 4.794 4.320 -0.003 0.000 0.258 31 K C -0.569 176.191 176.600 0.266 0.000 0.951 31 K CA -0.606 55.837 56.287 0.260 0.000 0.844 31 K CB 2.278 34.858 32.500 0.134 0.000 1.099 31 K HN 0.541 nan 8.250 nan 0.000 0.435 32 I N 2.180 122.814 120.570 0.107 0.000 2.471 32 I HA -0.052 4.116 4.170 -0.003 0.000 0.286 32 I C 1.355 177.416 176.117 -0.093 0.000 1.079 32 I CA -0.098 61.121 61.300 -0.135 0.000 1.398 32 I CB 0.727 38.642 38.000 -0.141 0.000 1.403 32 I HN 0.300 nan 8.210 nan 0.000 0.530 33 V N 4.272 124.092 119.914 -0.157 0.000 3.048 33 V HA 0.093 4.211 4.120 -0.003 0.000 0.241 33 V C 0.494 176.477 176.094 -0.185 0.000 1.129 33 V CA 0.937 63.160 62.300 -0.129 0.000 1.128 33 V CB 0.719 32.479 31.823 -0.105 0.000 0.849 33 V HN 0.911 nan 8.190 nan 0.000 0.475 34 S N -0.667 114.855 115.700 -0.297 0.000 2.565 34 S HA 0.750 5.218 4.470 -0.003 0.000 0.269 34 S C -1.025 173.450 174.600 -0.208 0.000 1.153 34 S CA -0.599 57.424 58.200 -0.294 0.000 0.835 34 S CB 2.541 65.432 63.200 -0.514 0.000 1.122 34 S HN 0.139 nan 8.310 nan 0.000 0.462 35 M N 1.171 120.843 119.600 0.121 0.000 2.365 35 M HA 0.547 5.025 4.480 -0.003 0.000 0.287 35 M C -2.396 174.087 176.300 0.306 0.000 1.154 35 M CA -0.280 55.168 55.300 0.247 0.000 0.941 35 M CB 2.058 34.697 32.600 0.066 0.000 1.704 35 M HN 0.883 nan 8.290 nan 0.000 0.479 36 K N 3.005 123.556 120.400 0.252 0.000 2.443 36 K HA 0.482 4.801 4.320 -0.003 0.000 0.252 36 K C -1.787 174.772 176.600 -0.069 0.000 0.933 36 K CA -0.541 55.716 56.287 -0.051 0.000 0.792 36 K CB 2.623 34.929 32.500 -0.323 0.000 1.185 36 K HN 0.542 nan 8.250 nan 0.000 0.425 37 F N 2.771 122.552 119.950 -0.282 0.000 2.410 37 F HA 0.434 4.959 4.527 -0.003 0.000 0.349 37 F C -1.325 174.233 175.800 -0.403 0.000 1.117 37 F CA -0.509 57.376 58.000 -0.192 0.000 1.104 37 F CB 0.580 39.532 39.000 -0.080 0.000 1.122 37 F HN 0.452 nan 8.300 nan 0.000 0.483 38 W N 5.576 126.342 121.300 -0.890 0.000 2.424 38 W HA 0.329 4.986 4.660 -0.004 0.000 0.318 38 W C 0.964 176.846 176.519 -1.061 0.000 1.016 38 W CA -0.587 56.317 57.345 -0.735 0.000 1.268 38 W CB 1.467 30.698 29.460 -0.381 0.000 1.297 38 W HN 0.617 nan 8.180 nan 0.000 0.428 39 S N 1.215 116.494 115.700 -0.701 0.000 2.402 39 S HA -0.040 4.428 4.470 -0.003 0.000 0.229 39 S C 0.577 175.018 174.600 -0.265 0.000 1.021 39 S CA 0.821 58.736 58.200 -0.475 0.000 0.974 39 S CB 0.196 63.318 63.200 -0.130 0.000 0.800 39 S HN 0.455 nan 8.310 nan 0.000 0.484 40 K N 0.542 120.852 120.400 -0.150 0.000 2.581 40 K HA 0.606 4.924 4.320 -0.003 0.000 0.249 40 K C -1.413 175.163 176.600 -0.040 0.000 0.966 40 K CA -0.492 55.728 56.287 -0.111 0.000 0.811 40 K CB 1.962 34.415 32.500 -0.079 0.000 1.223 40 K HN 0.251 nan 8.250 nan 0.000 0.438 41 A N 4.638 127.394 122.820 -0.108 0.000 2.388 41 A HA 0.430 4.748 4.320 -0.003 0.000 0.257 41 A C -2.360 175.125 177.584 -0.164 0.000 1.095 41 A CA -1.225 50.701 52.037 -0.186 0.000 0.791 41 A CB -0.164 18.647 19.000 -0.315 0.000 1.029 41 A HN 0.451 nan 8.150 nan 0.000 0.489 42 P HA 0.096 nan 4.420 nan 0.000 0.263 42 P C 0.818 178.006 177.300 -0.186 0.000 1.195 42 P CA -0.019 62.989 63.100 -0.152 0.000 0.762 42 P CB 0.483 32.092 31.700 -0.152 0.000 0.799 43 R N 4.472 124.897 120.500 -0.125 0.000 2.117 43 R HA -0.250 4.088 4.340 -0.003 0.000 0.243 43 R C 2.017 178.251 176.300 -0.109 0.000 1.143 43 R CA 1.910 57.945 56.100 -0.108 0.000 0.968 43 R CB -0.425 29.832 30.300 -0.072 0.000 0.863 43 R HN 0.577 nan 8.270 nan 0.000 0.444 44 N N 0.199 118.829 118.700 -0.117 0.000 2.036 44 N HA -0.232 4.506 4.740 -0.003 0.000 0.195 44 N C 1.591 176.983 175.510 -0.197 0.000 1.037 44 N CA 1.562 54.540 53.050 -0.121 0.000 0.855 44 N CB -0.078 38.339 38.487 -0.116 0.000 1.033 44 N HN 0.137 nan 8.380 nan 0.000 0.423 45 L N 1.504 122.525 121.223 -0.337 0.000 2.012 45 L HA -0.135 4.204 4.340 -0.003 0.000 0.210 45 L C 2.442 179.033 176.870 -0.465 0.000 1.073 45 L CA 1.119 55.594 54.840 -0.608 0.000 0.748 45 L CB -0.878 40.576 42.059 -1.009 0.000 0.891 45 L HN 0.331 nan 8.230 nan 0.000 0.431 46 I N -0.677 119.754 120.570 -0.232 0.000 2.226 46 I HA -0.256 3.913 4.170 -0.003 0.000 0.245 46 I C 2.459 178.631 176.117 0.091 0.000 1.100 46 I CA 1.186 62.480 61.300 -0.010 0.000 1.374 46 I CB -1.103 36.885 38.000 -0.021 0.000 1.057 46 I HN 0.396 nan 8.210 nan 0.000 0.413 47 E N 0.349 120.578 120.200 0.049 0.000 2.051 47 E HA -0.234 4.114 4.350 -0.003 0.000 0.192 47 E C 2.238 178.949 176.600 0.186 0.000 0.991 47 E CA 1.109 57.633 56.400 0.206 0.000 0.799 47 E CB -0.071 29.733 29.700 0.173 0.000 0.748 47 E HN 0.524 nan 8.360 nan 0.000 0.449 48 Q N -0.379 119.434 119.800 0.021 0.000 2.030 48 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 48 Q C 2.187 178.176 176.000 -0.018 0.000 0.986 48 Q CA 1.866 57.648 55.803 -0.035 0.000 0.843 48 Q CB -0.320 28.325 28.738 -0.155 0.000 0.904 48 Q HN 0.413 nan 8.270 nan 0.000 0.420 49 H N -0.663 118.322 119.070 -0.141 0.000 2.319 49 H HA -0.174 4.380 4.556 -0.003 0.000 0.297 49 H C 0.457 175.689 175.328 -0.160 0.000 1.097 49 H CA 1.705 57.651 56.048 -0.170 0.000 1.285 49 H CB -0.005 29.666 29.762 -0.151 0.000 1.368 49 H HN 0.256 nan 8.280 nan 0.000 0.495 50 Y N 1.090 121.524 120.300 0.225 0.000 2.746 50 Y HA 0.084 4.632 4.550 -0.004 0.000 0.312 50 Y C 1.780 177.930 175.900 0.417 0.000 1.117 50 Y CA -0.376 57.907 58.100 0.305 0.000 1.324 50 Y CB 0.178 38.806 38.460 0.279 0.000 1.173 50 Y HN 0.342 nan 8.280 nan 0.000 0.529 51 K N 0.010 120.599 120.400 0.316 0.000 2.063 51 K HA -0.247 4.071 4.320 -0.003 0.000 0.208 51 K C 0.984 177.632 176.600 0.080 0.000 1.048 51 K CA 2.103 58.482 56.287 0.152 0.000 0.928 51 K CB -0.232 32.296 32.500 0.048 0.000 0.713 51 K HN 0.388 nan 8.250 nan 0.000 0.442 52 E N 0.158 120.429 120.200 0.119 0.000 2.401 52 E HA -0.131 4.217 4.350 -0.003 0.000 0.199 52 E C 1.243 177.758 176.600 -0.142 0.000 1.023 52 E CA 0.766 57.147 56.400 -0.032 0.000 0.859 52 E CB -0.029 29.630 29.700 -0.069 0.000 0.780 52 E HN 0.546 nan 8.360 nan 0.000 0.523 53 H N -1.229 117.903 119.070 0.103 0.000 2.652 53 H HA 0.122 4.676 4.556 -0.003 0.000 0.274 53 H C 2.009 177.232 175.328 -0.174 0.000 1.021 53 H CA 0.660 56.761 56.048 0.089 0.000 1.187 53 H CB 0.626 30.603 29.762 0.357 0.000 1.505 53 H HN 0.148 nan 8.280 nan 0.000 0.530 54 S N 1.052 116.510 115.700 -0.405 0.000 2.420 54 S HA -0.185 4.284 4.470 -0.003 0.000 0.237 54 S C 1.594 175.829 174.600 -0.607 0.000 1.023 54 S CA 1.347 58.892 58.200 -1.092 0.000 0.991 54 S CB -0.044 62.652 63.200 -0.840 0.000 0.792 54 S HN 0.229 nan 8.310 nan 0.000 0.488 55 E N 0.908 120.912 120.200 -0.327 0.000 2.479 55 E HA 0.205 4.553 4.350 -0.003 0.000 0.193 55 E C 0.435 176.924 176.600 -0.186 0.000 1.049 55 E CA 0.118 56.389 56.400 -0.214 0.000 0.870 55 E CB 0.042 29.650 29.700 -0.154 0.000 0.944 55 E HN 0.564 nan 8.360 nan 0.000 0.492 56 Q N -0.406 119.246 119.800 -0.247 0.000 2.312 56 Q HA 0.144 4.482 4.340 -0.003 0.000 0.236 56 Q C 1.214 177.045 176.000 -0.282 0.000 0.965 56 Q CA 0.172 55.767 55.803 -0.347 0.000 0.894 56 Q CB 1.253 29.537 28.738 -0.756 0.000 1.225 56 Q HN 0.155 nan 8.270 nan 0.000 0.478 57 S N -0.073 115.503 115.700 -0.207 0.000 2.481 57 S HA -0.134 4.334 4.470 -0.003 0.000 0.231 57 S C 1.345 175.952 174.600 0.012 0.000 0.996 57 S CA 0.917 59.085 58.200 -0.053 0.000 0.942 57 S CB -0.379 62.829 63.200 0.014 0.000 0.768 57 S HN 0.671 nan 8.310 nan 0.000 0.520 58 Y N -1.089 119.267 120.300 0.094 0.000 2.457 58 Y HA 0.463 5.012 4.550 -0.002 0.000 0.263 58 Y C 1.503 177.444 175.900 0.069 0.000 1.164 58 Y CA -1.612 56.522 58.100 0.057 0.000 1.274 58 Y CB -0.875 37.597 38.460 0.020 0.000 1.097 58 Y HN 0.173 nan 8.280 nan 0.000 0.523 59 F N 2.340 122.208 119.950 -0.137 0.000 2.065 59 F HA -0.274 4.252 4.527 -0.003 0.000 0.298 59 F C 1.823 177.645 175.800 0.037 0.000 1.112 59 F CA 2.241 60.218 58.000 -0.038 0.000 1.212 59 F CB -0.253 38.695 39.000 -0.087 0.000 0.975 59 F HN 0.052 nan 8.300 nan 0.000 0.476 60 N N 0.674 119.371 118.700 -0.007 0.000 2.106 60 N HA -0.167 4.572 4.740 -0.003 0.000 0.188 60 N C 1.474 176.936 175.510 -0.080 0.000 1.029 60 N CA 1.559 54.556 53.050 -0.089 0.000 0.848 60 N CB -0.775 37.743 38.487 0.051 0.000 1.007 60 N HN 0.357 nan 8.380 nan 0.000 0.423 61 D N 0.723 121.121 120.400 -0.003 0.000 2.116 61 D HA -0.162 4.476 4.640 -0.003 0.000 0.193 61 D C 1.606 177.921 176.300 0.025 0.000 0.998 61 D CA 0.726 54.737 54.000 0.019 0.000 0.836 61 D CB -0.569 40.258 40.800 0.044 0.000 0.951 61 D HN 0.380 nan 8.370 nan 0.000 0.449 62 N N 0.253 118.958 118.700 0.008 0.000 2.069 62 N HA -0.155 4.583 4.740 -0.003 0.000 0.191 62 N C 1.908 177.395 175.510 -0.038 0.000 1.031 62 N CA 1.222 54.277 53.050 0.008 0.000 0.852 62 N CB -0.101 38.333 38.487 -0.089 0.000 1.018 62 N HN 0.142 nan 8.380 nan 0.000 0.423 63 C N 1.073 120.251 119.300 -0.204 0.000 2.398 63 C HA -0.125 4.333 4.460 -0.003 0.000 0.276 63 C C 2.287 177.207 174.990 -0.117 0.000 1.222 63 C CA 0.631 59.517 59.018 -0.222 0.000 1.746 63 C CB -1.154 26.349 27.740 -0.395 0.000 2.039 63 C HN 0.538 nan 8.230 nan 0.000 0.470 64 D N -0.175 120.183 120.400 -0.069 0.000 2.106 64 D HA -0.175 4.463 4.640 -0.003 0.000 0.191 64 D C 1.747 178.060 176.300 0.022 0.000 0.997 64 D CA 1.458 55.446 54.000 -0.019 0.000 0.834 64 D CB -0.741 40.064 40.800 0.009 0.000 0.956 64 D HN 0.600 nan 8.370 nan 0.000 0.448 65 F N 1.022 120.932 119.950 -0.066 0.000 2.065 65 F HA -0.254 4.270 4.527 -0.004 0.000 0.298 65 F C 2.138 177.911 175.800 -0.045 0.000 1.112 65 F CA 1.359 59.330 58.000 -0.050 0.000 1.212 65 F CB -0.123 38.846 39.000 -0.052 0.000 0.975 65 F HN -0.172 nan 8.300 nan 0.000 0.476 66 M N -0.070 119.251 119.600 -0.465 0.000 2.539 66 M HA -0.090 4.388 4.480 -0.003 0.000 0.261 66 M C 1.692 177.786 176.300 -0.343 0.000 1.069 66 M CA 0.694 55.688 55.300 -0.510 0.000 1.081 66 M CB -1.023 31.444 32.600 -0.221 0.000 1.412 66 M HN 0.246 nan 8.290 nan 0.000 0.482 67 V N -0.383 119.385 119.914 -0.243 0.000 3.477 67 V HA 0.038 4.156 4.120 -0.003 0.000 0.297 67 V C 1.646 177.654 176.094 -0.143 0.000 1.433 67 V CA 0.833 63.030 62.300 -0.172 0.000 1.052 67 V CB 0.194 31.944 31.823 -0.122 0.000 0.895 67 V HN 0.518 nan 8.190 nan 0.000 0.438 68 S N -0.511 115.099 115.700 -0.149 0.000 2.631 68 S HA 0.500 4.968 4.470 -0.003 0.000 0.217 68 S C 0.697 175.249 174.600 -0.080 0.000 0.958 68 S CA 0.390 58.546 58.200 -0.074 0.000 0.920 68 S CB 0.359 63.564 63.200 0.008 0.000 0.776 68 S HN 0.738 nan 8.310 nan 0.000 0.517 69 G N 0.624 109.336 108.800 -0.147 0.000 2.342 69 G HA2 0.504 4.462 3.960 -0.003 0.000 0.297 69 G HA3 0.504 4.462 3.960 -0.003 0.000 0.297 69 G C -3.650 171.077 174.900 -0.289 0.000 1.313 69 G CA -1.037 43.968 45.100 -0.158 0.000 0.830 69 G HN 0.096 nan 8.290 nan 0.000 0.506 70 P HA 0.533 nan 4.420 nan 0.000 0.274 70 P C -0.228 176.654 177.300 -0.698 0.000 1.237 70 P CA -0.351 62.294 63.100 -0.758 0.000 0.793 70 P CB 0.930 31.954 31.700 -1.127 0.000 0.977 71 I N -1.853 118.438 120.570 -0.466 0.000 2.828 71 I HA 0.630 4.798 4.170 -0.003 0.000 0.302 71 I C -1.086 175.069 176.117 0.064 0.000 1.101 71 I CA -1.410 59.812 61.300 -0.131 0.000 1.031 71 I CB 2.204 40.066 38.000 -0.230 0.000 1.231 71 I HN 0.093 nan 8.210 nan 0.000 0.427 72 I N 3.357 124.077 120.570 0.251 0.000 2.404 72 I HA 0.359 4.527 4.170 -0.003 0.000 0.293 72 I C -0.076 176.077 176.117 0.058 0.000 0.992 72 I CA -0.423 61.032 61.300 0.258 0.000 1.149 72 I CB 2.256 40.467 38.000 0.352 0.000 1.315 72 I HN 0.761 nan 8.210 nan 0.000 0.446 73 S N 7.011 122.753 115.700 0.069 0.000 2.437 73 S HA 0.796 5.264 4.470 -0.003 0.000 0.305 73 S C -0.720 174.018 174.600 0.229 0.000 1.109 73 S CA -0.636 57.536 58.200 -0.046 0.000 1.099 73 S CB 0.993 64.053 63.200 -0.235 0.000 1.004 73 S HN 0.439 nan 8.310 nan 0.000 0.475 74 I N 2.574 123.220 120.570 0.127 0.000 2.533 74 I HA 0.398 4.566 4.170 -0.003 0.000 0.290 74 I C -0.902 175.152 176.117 -0.106 0.000 1.056 74 I CA -1.181 60.096 61.300 -0.039 0.000 1.057 74 I CB 2.354 40.171 38.000 -0.304 0.000 1.240 74 I HN 0.402 nan 8.210 nan 0.000 0.423 75 V N 6.135 125.870 119.914 -0.299 0.000 2.407 75 V HA 0.344 4.463 4.120 -0.003 0.000 0.278 75 V C -0.819 175.106 176.094 -0.282 0.000 1.037 75 V CA -0.433 61.711 62.300 -0.259 0.000 0.900 75 V CB 0.865 32.462 31.823 -0.377 0.000 0.983 75 V HN 0.455 nan 8.190 nan 0.000 0.459 76 Y N 2.657 122.930 120.300 -0.046 0.000 2.429 76 Y HA 0.558 5.106 4.550 -0.002 0.000 0.342 76 Y C 0.243 176.147 175.900 0.006 0.000 1.004 76 Y CA -0.544 57.547 58.100 -0.016 0.000 1.075 76 Y CB 2.128 40.554 38.460 -0.057 0.000 1.214 76 Y HN 0.637 nan 8.280 nan 0.000 0.455 77 E N 1.450 121.812 120.200 0.270 0.000 2.227 77 E HA 0.767 5.115 4.350 -0.003 0.000 0.268 77 E C -0.650 176.161 176.600 0.352 0.000 0.907 77 E CA -0.667 55.863 56.400 0.215 0.000 0.786 77 E CB 1.944 31.722 29.700 0.130 0.000 1.191 77 E HN 0.861 nan 8.360 nan 0.000 0.411 78 G N 1.009 109.998 108.800 0.314 0.000 2.336 78 G HA2 0.056 4.014 3.960 -0.003 0.000 0.300 78 G HA3 0.056 4.014 3.960 -0.003 0.000 0.300 78 G C -1.059 174.013 174.900 0.288 0.000 1.375 78 G CA -0.790 44.506 45.100 0.326 0.000 0.885 78 G HN 0.430 nan 8.290 nan 0.000 0.599 79 T N 1.077 115.733 114.554 0.171 0.000 2.871 79 T HA 0.344 4.692 4.350 -0.003 0.000 0.296 79 T C 0.769 175.601 174.700 0.221 0.000 0.998 79 T CA 1.879 64.058 62.100 0.132 0.000 1.162 79 T CB 0.618 69.512 68.868 0.043 0.000 0.947 79 T HN 1.300 nan 8.240 nan 0.000 0.536 80 D N 1.671 122.160 120.400 0.148 0.000 2.837 80 D HA -0.263 4.376 4.640 -0.003 0.000 0.230 80 D C 1.198 177.570 176.300 0.120 0.000 1.152 80 D CA 0.864 54.935 54.000 0.118 0.000 0.736 80 D CB -1.065 39.797 40.800 0.102 0.000 1.084 80 D HN 0.683 nan 8.370 nan 0.000 0.429 81 A N -0.218 122.674 122.820 0.121 0.000 1.908 81 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 81 A C 2.440 179.893 177.584 -0.217 0.000 1.181 81 A CA 1.683 53.650 52.037 -0.117 0.000 0.627 81 A CB -0.502 18.457 19.000 -0.068 0.000 0.818 81 A HN 0.548 nan 8.150 nan 0.000 0.445 82 I N -0.785 119.734 120.570 -0.085 0.000 2.099 82 I HA -0.243 3.925 4.170 -0.003 0.000 0.239 82 I C 2.856 178.924 176.117 -0.083 0.000 1.066 82 I CA 1.741 62.996 61.300 -0.075 0.000 1.324 82 I CB -0.425 37.563 38.000 -0.020 0.000 1.037 82 I HN 0.423 nan 8.210 nan 0.000 0.401 83 S N 0.532 116.206 115.700 -0.044 0.000 2.383 83 S HA -0.145 4.323 4.470 -0.003 0.000 0.227 83 S C 2.114 176.688 174.600 -0.042 0.000 1.026 83 S CA 1.161 59.343 58.200 -0.030 0.000 0.981 83 S CB -0.076 63.124 63.200 0.001 0.000 0.818 83 S HN 0.229 nan 8.310 nan 0.000 0.472 84 K N 0.945 121.318 120.400 -0.045 0.000 2.062 84 K HA 0.106 4.424 4.320 -0.003 0.000 0.205 84 K C 2.059 178.577 176.600 -0.137 0.000 1.051 84 K CA 1.124 57.400 56.287 -0.019 0.000 0.941 84 K CB -0.628 31.985 32.500 0.187 0.000 0.719 84 K HN 0.483 nan 8.250 nan 0.000 0.440 85 I N 0.812 121.186 120.570 -0.326 0.000 2.394 85 I HA -0.213 3.955 4.170 -0.003 0.000 0.251 85 I C 2.629 178.632 176.117 -0.190 0.000 1.136 85 I CA 0.749 61.837 61.300 -0.353 0.000 1.425 85 I CB -0.139 37.550 38.000 -0.519 0.000 1.079 85 I HN 0.106 nan 8.210 nan 0.000 0.425 86 R N 0.906 121.319 120.500 -0.144 0.000 2.083 86 R HA -0.157 4.181 4.340 -0.003 0.000 0.237 86 R C 2.414 178.678 176.300 -0.060 0.000 1.137 86 R CA 1.586 57.630 56.100 -0.092 0.000 0.951 86 R CB -0.423 29.836 30.300 -0.069 0.000 0.851 86 R HN 0.359 nan 8.270 nan 0.000 0.434 87 R N 0.125 120.598 120.500 -0.046 0.000 2.091 87 R HA -0.145 4.194 4.340 -0.003 0.000 0.238 87 R C 2.317 178.600 176.300 -0.027 0.000 1.136 87 R CA 1.135 57.220 56.100 -0.025 0.000 0.959 87 R CB -0.413 29.882 30.300 -0.008 0.000 0.856 87 R HN 0.054 nan 8.270 nan 0.000 0.437 88 L N 1.342 122.541 121.223 -0.041 0.000 2.012 88 L HA -0.238 4.101 4.340 -0.003 0.000 0.210 88 L C 2.542 179.387 176.870 -0.042 0.000 1.073 88 L CA 1.767 56.583 54.840 -0.039 0.000 0.748 88 L CB -0.820 41.202 42.059 -0.061 0.000 0.891 88 L HN 0.254 nan 8.230 nan 0.000 0.431 89 Q N -0.651 119.115 119.800 -0.057 0.000 2.045 89 Q HA -0.095 4.243 4.340 -0.003 0.000 0.206 89 Q C 1.279 177.265 176.000 -0.024 0.000 0.991 89 Q CA 1.538 57.316 55.803 -0.042 0.000 0.851 89 Q CB -0.238 28.467 28.738 -0.055 0.000 0.911 89 Q HN 0.594 nan 8.270 nan 0.000 0.418 90 G N 0.858 109.645 108.800 -0.023 0.000 2.562 90 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.250 90 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.250 90 G C -0.493 174.403 174.900 -0.007 0.000 1.269 90 G CA 0.170 45.262 45.100 -0.013 0.000 0.919 90 G HN 0.815 nan 8.290 nan 0.000 0.574 91 N N -1.557 117.139 118.700 -0.006 0.000 2.525 91 N HA 0.579 5.317 4.740 -0.003 0.000 0.270 91 N C 1.033 176.538 175.510 -0.008 0.000 1.321 91 N CA -0.355 52.692 53.050 -0.005 0.000 0.797 91 N CB 1.049 39.534 38.487 -0.003 0.000 1.529 91 N HN 1.354 nan 8.380 nan 0.000 0.491 92 I N -2.070 118.494 120.570 -0.011 0.000 3.083 92 I HA -0.006 4.162 4.170 -0.003 0.000 0.273 92 I C 0.432 176.542 176.117 -0.012 0.000 1.297 92 I CA 0.772 62.063 61.300 -0.014 0.000 1.452 92 I CB -0.362 37.626 38.000 -0.021 0.000 1.078 92 I HN 0.434 nan 8.210 nan 0.000 0.484 93 L N 0.585 121.803 121.223 -0.009 0.000 2.145 93 L HA 0.118 4.456 4.340 -0.003 0.000 0.201 93 L C 0.819 177.685 176.870 -0.006 0.000 1.075 93 L CA 0.697 55.532 54.840 -0.007 0.000 0.773 93 L CB -0.287 41.768 42.059 -0.006 0.000 0.936 93 L HN 0.183 nan 8.230 nan 0.000 0.451 94 T N 1.581 116.132 114.554 -0.005 0.000 2.733 94 T HA 0.312 4.660 4.350 -0.003 0.000 0.294 94 T C -2.343 172.355 174.700 -0.004 0.000 0.956 94 T CA -1.218 60.880 62.100 -0.004 0.000 0.987 94 T CB 1.162 70.029 68.868 -0.003 0.000 0.920 94 T HN -0.121 nan 8.240 nan 0.000 0.470 95 P HA 0.333 nan 4.420 nan 0.000 0.270 95 P C 1.165 178.463 177.300 -0.003 0.000 1.223 95 P CA 0.573 63.671 63.100 -0.004 0.000 0.785 95 P CB 0.397 32.095 31.700 -0.004 0.000 0.923 96 G N -0.302 108.496 108.800 -0.004 0.000 2.284 96 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.216 96 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.216 96 G C 0.342 175.239 174.900 -0.004 0.000 1.009 96 G CA 0.280 45.378 45.100 -0.003 0.000 0.625 96 G HN 0.864 nan 8.290 nan 0.000 0.501 97 T N -1.049 113.502 114.554 -0.005 0.000 2.923 97 T HA 0.748 5.096 4.350 -0.003 0.000 0.281 97 T C 1.699 176.394 174.700 -0.008 0.000 0.995 97 T CA -0.137 61.959 62.100 -0.008 0.000 0.985 97 T CB 1.676 70.538 68.868 -0.009 0.000 1.114 97 T HN 0.215 nan 8.240 nan 0.000 0.548 98 I N 0.302 120.866 120.570 -0.011 0.000 2.127 98 I HA -0.154 4.014 4.170 -0.003 0.000 0.241 98 I C 3.137 179.252 176.117 -0.004 0.000 1.075 98 I CA 1.379 62.674 61.300 -0.009 0.000 1.334 98 I CB -0.370 37.624 38.000 -0.011 0.000 1.040 98 I HN 0.637 nan 8.210 nan 0.000 0.405 99 R N 0.608 121.106 120.500 -0.004 0.000 2.092 99 R HA -0.077 4.261 4.340 -0.003 0.000 0.231 99 R C 2.446 178.743 176.300 -0.006 0.000 1.119 99 R CA 1.303 57.401 56.100 -0.002 0.000 0.970 99 R CB -0.684 29.615 30.300 -0.002 0.000 0.864 99 R HN 0.479 nan 8.270 nan 0.000 0.440 100 G N 1.055 109.851 108.800 -0.006 0.000 2.442 100 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.219 100 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.219 100 G C 0.818 175.714 174.900 -0.006 0.000 1.141 100 G CA 1.109 46.205 45.100 -0.006 0.000 0.763 100 G HN 0.238 nan 8.290 nan 0.000 0.554 101 D N -0.306 120.091 120.400 -0.006 0.000 2.277 101 D HA 0.108 4.747 4.640 -0.003 0.000 0.209 101 D C 2.360 178.657 176.300 -0.005 0.000 0.970 101 D CA 0.442 54.439 54.000 -0.005 0.000 0.874 101 D CB 0.223 41.020 40.800 -0.005 0.000 0.982 101 D HN 0.355 nan 8.370 nan 0.000 0.504 102 L N -0.684 120.537 121.223 -0.004 0.000 2.781 102 L HA 0.447 4.785 4.340 -0.003 0.000 0.245 102 L C 0.630 177.499 176.870 -0.002 0.000 1.118 102 L CA -0.183 54.655 54.840 -0.003 0.000 0.918 102 L CB 0.662 42.721 42.059 -0.001 0.000 1.246 102 L HN -0.161 nan 8.230 nan 0.000 0.526 103 A N 0.100 122.917 122.820 -0.005 0.000 2.384 103 A HA 0.696 5.014 4.320 -0.003 0.000 0.312 103 A C -0.424 177.149 177.584 -0.018 0.000 1.113 103 A CA -0.271 51.760 52.037 -0.010 0.000 0.779 103 A CB 1.364 20.360 19.000 -0.007 0.000 1.307 103 A HN 0.059 nan 8.150 nan 0.000 0.436 104 N N 0.008 118.691 118.700 -0.029 0.000 2.527 104 N HA 0.190 4.928 4.740 -0.003 0.000 0.279 104 N C -1.705 173.775 175.510 -0.049 0.000 1.571 104 N CA -0.039 52.991 53.050 -0.033 0.000 0.858 104 N CB 0.462 38.933 38.487 -0.026 0.000 1.422 104 N HN 0.703 nan 8.380 nan 0.000 0.491 105 D N -0.606 119.755 120.400 -0.065 0.000 2.732 105 D HA 0.330 4.968 4.640 -0.003 0.000 0.229 105 D C 0.654 176.890 176.300 -0.106 0.000 1.152 105 D CA -0.604 53.339 54.000 -0.095 0.000 0.854 105 D CB 1.730 42.449 40.800 -0.135 0.000 1.590 105 D HN 0.016 nan 8.370 nan 0.000 0.468 106 I N 1.958 122.457 120.570 -0.119 0.000 2.676 106 I HA -0.004 4.165 4.170 -0.003 0.000 0.259 106 I C 1.819 177.822 176.117 -0.189 0.000 1.194 106 I CA 0.851 62.070 61.300 -0.135 0.000 1.473 106 I CB 0.173 38.098 38.000 -0.124 0.000 1.096 106 I HN 0.369 nan 8.210 nan 0.000 0.443 107 R N 0.675 121.036 120.500 -0.232 0.000 2.119 107 R HA 0.112 4.450 4.340 -0.003 0.000 0.202 107 R C 0.329 176.387 176.300 -0.404 0.000 1.114 107 R CA 0.085 55.997 56.100 -0.313 0.000 1.089 107 R CB 0.195 30.280 30.300 -0.358 0.000 1.000 107 R HN 0.184 nan 8.270 nan 0.000 0.487 108 E N 2.189 122.093 120.200 -0.492 0.000 1.936 108 E HA 0.048 4.397 4.350 -0.003 0.000 0.267 108 E C -0.935 175.588 176.600 -0.129 0.000 1.076 108 E CA -0.194 55.915 56.400 -0.484 0.000 0.870 108 E CB 0.661 30.056 29.700 -0.508 0.000 1.093 108 E HN 0.416 nan 8.360 nan 0.000 0.411 109 N N 3.878 122.580 118.700 0.003 0.000 2.377 109 N HA 0.112 4.850 4.740 -0.003 0.000 0.259 109 N C 0.530 176.091 175.510 0.085 0.000 1.332 109 N CA -0.343 52.724 53.050 0.030 0.000 0.877 109 N CB 0.003 38.494 38.487 0.005 0.000 1.299 109 N HN 0.472 nan 8.380 nan 0.000 0.501 110 L N -1.739 119.567 121.223 0.138 0.000 4.081 110 L HA -0.269 4.069 4.340 -0.003 0.000 0.374 110 L C 0.049 176.990 176.870 0.118 0.000 0.713 110 L CA 1.688 56.602 54.840 0.123 0.000 2.809 110 L CB -1.017 41.080 42.059 0.064 0.000 0.820 110 L HN 0.470 nan 8.230 nan 0.000 0.697 111 I N -1.204 119.436 120.570 0.116 0.000 2.692 111 I HA 0.378 4.546 4.170 -0.003 0.000 0.293 111 I C -0.826 175.382 176.117 0.150 0.000 1.200 111 I CA -0.605 60.759 61.300 0.106 0.000 1.036 111 I CB 2.021 40.054 38.000 0.055 0.000 1.258 111 I HN 0.151 nan 8.210 nan 0.000 0.421 112 H N 6.423 125.535 119.070 0.069 0.000 2.457 112 H HA 0.823 5.377 4.556 -0.003 0.000 0.335 112 H C -1.151 174.218 175.328 0.069 0.000 1.115 112 H CA -0.214 55.892 56.048 0.097 0.000 1.219 112 H CB 1.724 31.555 29.762 0.116 0.000 1.471 112 H HN 0.670 nan 8.280 nan 0.000 0.491 113 A N 3.658 126.140 122.820 -0.564 0.000 2.371 113 A HA 0.482 4.801 4.320 -0.003 0.000 0.311 113 A C -0.416 176.809 177.584 -0.599 0.000 1.068 113 A CA -0.806 50.976 52.037 -0.425 0.000 0.744 113 A CB 1.172 20.050 19.000 -0.204 0.000 1.239 113 A HN 0.790 nan 8.150 nan 0.000 0.435 114 S N 1.047 116.616 115.700 -0.218 0.000 2.558 114 S HA 0.131 4.599 4.470 -0.003 0.000 0.287 114 S C 0.584 175.154 174.600 -0.050 0.000 1.321 114 S CA 0.801 58.991 58.200 -0.017 0.000 1.048 114 S CB 0.391 63.642 63.200 0.085 0.000 0.844 114 S HN 0.823 nan 8.310 nan 0.000 0.512 115 D N -0.949 119.456 120.400 0.009 0.000 2.469 115 D HA 0.147 4.785 4.640 -0.003 0.000 0.215 115 D C 0.176 176.488 176.300 0.020 0.000 1.154 115 D CA -0.153 53.851 54.000 0.007 0.000 0.832 115 D CB 0.005 40.822 40.800 0.028 0.000 1.008 115 D HN 0.417 nan 8.370 nan 0.000 0.506 116 S N -1.641 114.076 115.700 0.029 0.000 2.587 116 S HA 0.274 4.743 4.470 -0.003 0.000 0.269 116 S C 0.421 175.040 174.600 0.032 0.000 1.154 116 S CA -0.753 57.463 58.200 0.028 0.000 0.824 116 S CB 1.392 64.610 63.200 0.031 0.000 1.118 116 S HN -0.146 nan 8.310 nan 0.000 0.462 117 E N 0.478 120.695 120.200 0.028 0.000 2.118 117 E HA -0.168 4.181 4.350 -0.003 0.000 0.195 117 E C 0.707 177.328 176.600 0.035 0.000 0.992 117 E CA 1.822 58.241 56.400 0.031 0.000 0.804 117 E CB -0.136 29.580 29.700 0.026 0.000 0.741 117 E HN 0.612 nan 8.360 nan 0.000 0.458 118 D N -0.098 120.321 120.400 0.032 0.000 2.103 118 D HA -0.121 4.517 4.640 -0.003 0.000 0.199 118 D C 2.245 178.569 176.300 0.040 0.000 0.978 118 D CA 1.580 55.599 54.000 0.032 0.000 0.829 118 D CB -0.473 40.342 40.800 0.024 0.000 0.981 118 D HN 0.126 nan 8.370 nan 0.000 0.464 119 S N 1.020 116.748 115.700 0.045 0.000 2.383 119 S HA -0.121 4.347 4.470 -0.003 0.000 0.229 119 S C 2.196 176.844 174.600 0.081 0.000 1.030 119 S CA 1.347 59.581 58.200 0.057 0.000 1.002 119 S CB -0.434 62.809 63.200 0.072 0.000 0.829 119 S HN 0.243 nan 8.310 nan 0.000 0.467 120 A N 1.450 124.318 122.820 0.081 0.000 1.902 120 A HA 0.066 4.384 4.320 -0.003 0.000 0.217 120 A C 2.427 180.072 177.584 0.101 0.000 1.181 120 A CA 1.667 53.764 52.037 0.099 0.000 0.623 120 A CB -1.071 17.972 19.000 0.072 0.000 0.818 120 A HN 0.466 nan 8.150 nan 0.000 0.443 121 V N 0.368 120.328 119.914 0.076 0.000 2.307 121 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 121 V C 2.400 178.542 176.094 0.081 0.000 1.045 121 V CA 2.295 64.639 62.300 0.072 0.000 1.024 121 V CB -0.731 31.123 31.823 0.051 0.000 0.651 121 V HN 0.634 nan 8.190 nan 0.000 0.449 122 D N 0.381 120.820 120.400 0.066 0.000 2.087 122 D HA -0.202 4.436 4.640 -0.003 0.000 0.192 122 D C 2.182 178.532 176.300 0.084 0.000 0.993 122 D CA 1.780 55.811 54.000 0.052 0.000 0.828 122 D CB -0.127 40.686 40.800 0.022 0.000 0.968 122 D HN 0.528 nan 8.370 nan 0.000 0.448 123 E N -0.337 119.936 120.200 0.123 0.000 2.118 123 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 123 E C 2.375 179.211 176.600 0.394 0.000 0.992 123 E CA 0.698 57.249 56.400 0.252 0.000 0.804 123 E CB -0.077 29.795 29.700 0.286 0.000 0.741 123 E HN 0.438 nan 8.360 nan 0.000 0.458 124 I N 0.954 121.705 120.570 0.302 0.000 2.286 124 I HA -0.263 3.906 4.170 -0.003 0.000 0.248 124 I C 2.585 178.897 176.117 0.326 0.000 1.115 124 I CA 1.230 62.738 61.300 0.346 0.000 1.392 124 I CB -0.395 37.726 38.000 0.203 0.000 1.065 124 I HN 0.153 nan 8.210 nan 0.000 0.418 125 S N 1.114 116.929 115.700 0.191 0.000 2.387 125 S HA -0.079 4.390 4.470 -0.003 0.000 0.226 125 S C 1.972 176.611 174.600 0.065 0.000 1.026 125 S CA 0.623 58.898 58.200 0.126 0.000 0.972 125 S CB -0.732 62.510 63.200 0.069 0.000 0.814 125 S HN 0.373 nan 8.310 nan 0.000 0.477 126 I N -0.108 120.463 120.570 0.001 0.000 2.127 126 I HA -0.149 4.020 4.170 -0.003 0.000 0.241 126 I C 2.335 178.261 176.117 -0.319 0.000 1.075 126 I CA 1.696 62.855 61.300 -0.236 0.000 1.334 126 I CB -0.356 37.398 38.000 -0.409 0.000 1.040 126 I HN 0.347 nan 8.210 nan 0.000 0.405 127 W N -0.756 120.562 121.300 0.031 0.000 2.640 127 W HA 0.114 4.774 4.660 -0.000 0.000 0.268 127 W C 0.496 176.839 176.519 -0.293 0.000 1.263 127 W CA -0.086 57.192 57.345 -0.111 0.000 1.344 127 W CB 0.150 29.565 29.460 -0.075 0.000 1.093 127 W HN -0.137 nan 8.180 nan 0.000 0.603 128 F N 0.055 120.177 119.950 0.286 0.000 2.622 128 F HA 0.306 4.831 4.527 -0.004 0.000 0.338 128 F C -1.928 173.943 175.800 0.118 0.000 1.334 128 F CA -2.010 56.109 58.000 0.198 0.000 1.179 128 F CB 0.752 39.855 39.000 0.173 0.000 1.471 128 F HN -0.275 nan 8.300 nan 0.000 0.576 129 P HA -0.167 nan 4.420 nan 0.000 0.221 129 P C 0.504 177.870 177.300 0.109 0.000 1.150 129 P CA 0.738 63.905 63.100 0.111 0.000 0.800 129 P CB 0.176 31.906 31.700 0.050 0.000 0.787 130 E N 0.870 121.147 120.200 0.128 0.000 2.468 130 E HA -0.047 4.301 4.350 -0.003 0.000 0.236 130 E C -0.482 176.174 176.600 0.093 0.000 1.240 130 E CA 0.796 57.260 56.400 0.106 0.000 0.965 130 E CB -1.467 28.306 29.700 0.122 0.000 1.087 130 E HN 0.088 nan 8.360 nan 0.000 0.470 131 T N 0.000 114.595 114.554 0.069 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.134 62.100 0.056 0.000 1.349 131 T CB 0.000 68.906 68.868 0.063 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658