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 3gp9_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 0.051 0.000 0.946 0 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1 L N 0.674 121.926 121.223 0.048 0.000 2.513 1 L HA 0.547 4.885 4.340 -0.003 0.000 0.272 1 L C 0.104 177.012 176.870 0.064 0.000 1.187 1 L CA 0.380 55.258 54.840 0.062 0.000 0.895 1 L CB 0.606 42.694 42.059 0.049 0.000 1.147 1 L HN 0.404 nan 8.230 nan 0.000 0.483 2 Q N 4.942 124.793 119.800 0.084 0.000 2.501 2 Q HA 0.588 4.926 4.340 -0.003 0.000 0.288 2 Q C -1.368 174.674 176.000 0.071 0.000 1.051 2 Q CA -1.057 54.786 55.803 0.067 0.000 0.788 2 Q CB 2.574 31.347 28.738 0.057 0.000 1.469 2 Q HN 0.610 nan 8.270 nan 0.000 0.416 3 R N 0.238 120.768 120.500 0.051 0.000 2.740 3 R HA 0.693 5.031 4.340 -0.003 0.000 0.282 3 R C -0.858 175.466 176.300 0.040 0.000 0.969 3 R CA -0.622 55.506 56.100 0.047 0.000 0.918 3 R CB 2.357 32.675 30.300 0.030 0.000 1.175 3 R HN 0.538 nan 8.270 nan 0.000 0.464 4 T N 1.269 115.850 114.554 0.045 0.000 2.896 4 T HA 0.494 4.843 4.350 -0.003 0.000 0.297 4 T C -1.616 173.143 174.700 0.098 0.000 1.108 4 T CA -0.678 61.453 62.100 0.050 0.000 1.004 4 T CB 1.588 70.448 68.868 -0.014 0.000 1.159 4 T HN 0.405 nan 8.240 nan 0.000 0.499 5 L N 3.762 125.068 121.223 0.139 0.000 2.307 5 L HA 0.853 5.192 4.340 -0.003 0.000 0.284 5 L C -1.242 175.753 176.870 0.208 0.000 1.023 5 L CA -0.412 54.549 54.840 0.201 0.000 0.810 5 L CB 1.305 43.546 42.059 0.303 0.000 1.231 5 L HN 0.453 nan 8.230 nan 0.000 0.423 6 V N 6.116 126.143 119.914 0.188 0.000 2.555 6 V HA 0.464 4.582 4.120 -0.003 0.000 0.302 6 V C -0.226 175.913 176.094 0.075 0.000 1.038 6 V CA -0.577 61.828 62.300 0.175 0.000 0.887 6 V CB 1.879 33.864 31.823 0.270 0.000 0.991 6 V HN 0.600 nan 8.190 nan 0.000 0.434 7 L N 5.435 126.692 121.223 0.056 0.000 2.322 7 L HA 0.601 4.940 4.340 -0.003 0.000 0.281 7 L C -0.564 176.317 176.870 0.019 0.000 1.014 7 L CA -0.504 54.272 54.840 -0.106 0.000 0.815 7 L CB 1.885 43.767 42.059 -0.294 0.000 1.247 7 L HN 0.464 nan 8.230 nan 0.000 0.421 8 I N 3.643 124.236 120.570 0.039 0.000 2.304 8 I HA 0.223 4.392 4.170 -0.003 0.000 0.291 8 I C 0.242 176.444 176.117 0.142 0.000 1.018 8 I CA -0.430 60.924 61.300 0.090 0.000 1.260 8 I CB 0.930 38.978 38.000 0.080 0.000 1.390 8 I HN 0.571 nan 8.210 nan 0.000 0.475 9 K N 7.149 127.622 120.400 0.123 0.000 2.098 9 K HA 0.298 4.616 4.320 -0.003 0.000 0.244 9 K C -1.722 174.981 176.600 0.173 0.000 1.014 9 K CA -1.452 54.886 56.287 0.085 0.000 0.917 9 K CB 0.443 33.024 32.500 0.135 0.000 1.072 9 K HN 0.190 nan 8.250 nan 0.000 0.477 10 P HA -0.200 nan 4.420 nan 0.000 0.219 10 P C 0.454 177.889 177.300 0.225 0.000 1.146 10 P CA 1.324 64.446 63.100 0.037 0.000 0.808 10 P CB 0.051 31.571 31.700 -0.300 0.000 0.779 11 D N -0.162 120.421 120.400 0.304 0.000 2.178 11 D HA -0.132 4.506 4.640 -0.003 0.000 0.201 11 D C 1.747 178.157 176.300 0.183 0.000 0.980 11 D CA 1.421 55.598 54.000 0.294 0.000 0.842 11 D CB -1.093 39.898 40.800 0.319 0.000 0.948 11 D HN 0.116 nan 8.370 nan 0.000 0.472 12 A N 0.053 122.964 122.820 0.151 0.000 1.930 12 A HA -0.034 4.284 4.320 -0.003 0.000 0.217 12 A C 2.036 179.581 177.584 -0.064 0.000 1.175 12 A CA 0.844 52.882 52.037 0.002 0.000 0.627 12 A CB -0.989 17.954 19.000 -0.095 0.000 0.815 12 A HN 0.196 nan 8.150 nan 0.000 0.443 13 F N -0.224 119.765 119.950 0.063 0.000 2.163 13 F HA -0.068 4.460 4.527 0.002 0.000 0.297 13 F C 2.364 178.199 175.800 0.059 0.000 1.094 13 F CA 1.546 59.587 58.000 0.068 0.000 1.290 13 F CB -0.393 38.653 39.000 0.077 0.000 1.017 13 F HN 0.279 nan 8.300 nan 0.000 0.483 14 E N 0.836 121.184 120.200 0.246 0.000 2.118 14 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 14 E C 1.728 178.391 176.600 0.104 0.000 0.992 14 E CA 1.452 57.945 56.400 0.156 0.000 0.804 14 E CB -0.116 29.671 29.700 0.145 0.000 0.741 14 E HN 0.265 nan 8.360 nan 0.000 0.458 15 R N -0.619 119.931 120.500 0.083 0.000 2.359 15 R HA 0.255 4.594 4.340 -0.003 0.000 0.231 15 R C -0.139 176.175 176.300 0.023 0.000 0.913 15 R CA 0.608 56.736 56.100 0.047 0.000 1.075 15 R CB 0.365 30.689 30.300 0.039 0.000 1.087 15 R HN -0.052 nan 8.270 nan 0.000 0.515 16 S N 0.732 116.443 115.700 0.018 0.000 3.706 16 S HA -0.129 4.340 4.470 -0.003 0.000 0.363 16 S C 0.365 174.940 174.600 -0.041 0.000 0.999 16 S CA 0.423 58.616 58.200 -0.010 0.000 1.143 16 S CB -1.243 61.962 63.200 0.010 0.000 0.902 16 S HN 0.406 nan 8.310 nan 0.000 0.476 17 L N -0.558 120.621 121.223 -0.073 0.000 2.959 17 L HA 0.175 4.513 4.340 -0.003 0.000 0.259 17 L C 1.820 178.620 176.870 -0.118 0.000 1.185 17 L CA -0.067 54.730 54.840 -0.071 0.000 0.998 17 L CB 0.295 42.329 42.059 -0.041 0.000 1.337 17 L HN 0.331 nan 8.230 nan 0.000 0.555 18 V N 0.662 120.450 119.914 -0.210 0.000 2.255 18 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 18 V C 2.719 178.740 176.094 -0.123 0.000 1.051 18 V CA 2.271 64.409 62.300 -0.271 0.000 1.018 18 V CB -0.652 30.879 31.823 -0.486 0.000 0.641 18 V HN 0.557 nan 8.190 nan 0.000 0.445 19 A N -0.101 122.668 122.820 -0.085 0.000 1.930 19 A HA -0.224 4.095 4.320 -0.003 0.000 0.217 19 A C 2.184 179.754 177.584 -0.022 0.000 1.175 19 A CA 1.867 53.883 52.037 -0.036 0.000 0.627 19 A CB -0.492 18.493 19.000 -0.026 0.000 0.815 19 A HN 0.594 nan 8.150 nan 0.000 0.443 20 E N 0.534 120.715 120.200 -0.031 0.000 2.058 20 E HA -0.173 4.176 4.350 -0.003 0.000 0.194 20 E C 1.648 178.239 176.600 -0.015 0.000 0.997 20 E CA 1.736 58.124 56.400 -0.020 0.000 0.801 20 E CB -0.415 29.272 29.700 -0.022 0.000 0.746 20 E HN 0.639 nan 8.360 nan 0.000 0.450 21 I N -0.151 120.405 120.570 -0.023 0.000 2.163 21 I HA -0.268 3.901 4.170 -0.003 0.000 0.240 21 I C 2.575 178.695 176.117 0.005 0.000 1.081 21 I CA 1.328 62.620 61.300 -0.013 0.000 1.353 21 I CB -0.290 37.699 38.000 -0.017 0.000 1.054 21 I HN 0.198 nan 8.210 nan 0.000 0.407 22 M N 0.298 119.914 119.600 0.027 0.000 2.159 22 M HA -0.131 4.348 4.480 -0.003 0.000 0.263 22 M C 2.364 178.699 176.300 0.059 0.000 1.063 22 M CA 1.932 57.282 55.300 0.084 0.000 1.110 22 M CB -0.865 31.797 32.600 0.103 0.000 1.374 22 M HN 0.394 nan 8.290 nan 0.000 0.411 23 G N 0.294 109.111 108.800 0.030 0.000 2.442 23 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.219 23 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.219 23 G C 1.640 176.546 174.900 0.011 0.000 1.141 23 G CA 0.680 45.793 45.100 0.021 0.000 0.763 23 G HN 0.395 nan 8.290 nan 0.000 0.554 24 R N -0.280 120.219 120.500 -0.001 0.000 2.092 24 R HA 0.108 4.447 4.340 -0.003 0.000 0.231 24 R C 2.518 178.810 176.300 -0.012 0.000 1.119 24 R CA 0.927 57.022 56.100 -0.008 0.000 0.970 24 R CB -0.272 30.019 30.300 -0.015 0.000 0.864 24 R HN 0.400 nan 8.270 nan 0.000 0.440 25 I N 0.182 120.725 120.570 -0.046 0.000 2.286 25 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 25 I C 2.471 178.589 176.117 0.001 0.000 1.104 25 I CA 1.044 62.281 61.300 -0.105 0.000 1.397 25 I CB -0.237 37.505 38.000 -0.430 0.000 1.072 25 I HN 0.232 nan 8.210 nan 0.000 0.417 26 E N 1.709 121.928 120.200 0.031 0.000 2.077 26 E HA -0.251 4.098 4.350 -0.003 0.000 0.193 26 E C 2.013 178.629 176.600 0.027 0.000 0.989 26 E CA 1.351 57.792 56.400 0.067 0.000 0.800 26 E CB 0.122 29.867 29.700 0.075 0.000 0.746 26 E HN 0.374 nan 8.360 nan 0.000 0.452 27 K N 0.086 120.494 120.400 0.013 0.000 2.365 27 K HA -0.118 4.200 4.320 -0.003 0.000 0.199 27 K C 1.814 178.399 176.600 -0.025 0.000 1.045 27 K CA 0.844 57.128 56.287 -0.005 0.000 0.962 27 K CB 0.069 32.567 32.500 -0.003 0.000 0.759 27 K HN -0.115 nan 8.250 nan 0.000 0.469 28 K N 1.089 121.482 120.400 -0.013 0.000 2.458 28 K HA 0.019 4.337 4.320 -0.003 0.000 0.194 28 K C -0.129 176.315 176.600 -0.259 0.000 1.024 28 K CA 0.302 56.555 56.287 -0.057 0.000 1.108 28 K CB -0.197 32.358 32.500 0.091 0.000 0.846 28 K HN 0.136 nan 8.250 nan 0.000 0.518 29 N N -0.657 117.931 118.700 -0.186 0.000 2.869 29 N HA -0.181 4.558 4.740 -0.003 0.000 0.249 29 N C -1.239 174.065 175.510 -0.344 0.000 1.104 29 N CA -0.064 52.844 53.050 -0.237 0.000 0.760 29 N CB -1.033 37.298 38.487 -0.260 0.000 1.108 29 N HN 0.080 nan 8.380 nan 0.000 0.555 30 F N 1.203 121.141 119.950 -0.020 0.000 2.385 30 F HA 0.421 4.945 4.527 -0.005 0.000 0.336 30 F C 0.878 176.756 175.800 0.129 0.000 1.100 30 F CA -0.190 57.820 58.000 0.017 0.000 1.116 30 F CB 0.901 39.846 39.000 -0.091 0.000 1.166 30 F HN -0.251 nan 8.300 nan 0.000 0.511 31 K N 3.771 124.388 120.400 0.361 0.000 2.182 31 K HA 0.465 4.783 4.320 -0.003 0.000 0.262 31 K C -0.527 176.220 176.600 0.246 0.000 0.957 31 K CA -0.566 55.872 56.287 0.251 0.000 0.842 31 K CB 2.120 34.698 32.500 0.129 0.000 1.099 31 K HN 0.559 nan 8.250 nan 0.000 0.438 32 I N 2.410 123.046 120.570 0.111 0.000 2.533 32 I HA -0.066 4.102 4.170 -0.003 0.000 0.284 32 I C 1.348 177.412 176.117 -0.088 0.000 1.109 32 I CA -0.068 61.164 61.300 -0.113 0.000 1.412 32 I CB 0.659 38.579 38.000 -0.134 0.000 1.396 32 I HN 0.282 nan 8.210 nan 0.000 0.543 33 V N 4.212 124.036 119.914 -0.150 0.000 2.922 33 V HA 0.072 4.191 4.120 -0.003 0.000 0.242 33 V C 0.541 176.526 176.094 -0.182 0.000 1.094 33 V CA 0.877 63.100 62.300 -0.128 0.000 1.106 33 V CB 0.390 32.140 31.823 -0.121 0.000 0.799 33 V HN 0.895 nan 8.190 nan 0.000 0.474 34 S N -0.633 114.890 115.700 -0.295 0.000 2.565 34 S HA 0.772 5.240 4.470 -0.003 0.000 0.269 34 S C -1.017 173.452 174.600 -0.219 0.000 1.153 34 S CA -0.628 57.399 58.200 -0.288 0.000 0.835 34 S CB 2.605 65.519 63.200 -0.478 0.000 1.122 34 S HN 0.176 nan 8.310 nan 0.000 0.462 35 M N 1.161 120.815 119.600 0.090 0.000 2.365 35 M HA 0.551 5.030 4.480 -0.003 0.000 0.288 35 M C -2.437 174.037 176.300 0.290 0.000 1.152 35 M CA -0.244 55.191 55.300 0.226 0.000 0.948 35 M CB 1.940 34.576 32.600 0.060 0.000 1.729 35 M HN 0.855 nan 8.290 nan 0.000 0.487 36 K N 3.078 123.638 120.400 0.267 0.000 2.422 36 K HA 0.546 4.865 4.320 -0.003 0.000 0.251 36 K C -1.876 174.685 176.600 -0.065 0.000 0.933 36 K CA -0.597 55.667 56.287 -0.039 0.000 0.798 36 K CB 2.785 35.093 32.500 -0.319 0.000 1.238 36 K HN 0.579 nan 8.250 nan 0.000 0.428 37 F N 2.299 122.059 119.950 -0.316 0.000 2.436 37 F HA 0.479 5.004 4.527 -0.003 0.000 0.340 37 F C -1.483 174.082 175.800 -0.392 0.000 1.113 37 F CA -0.568 57.313 58.000 -0.198 0.000 1.022 37 F CB 0.750 39.701 39.000 -0.081 0.000 1.128 37 F HN 0.461 nan 8.300 nan 0.000 0.466 38 W N 5.398 126.160 121.300 -0.897 0.000 2.362 38 W HA 0.338 4.996 4.660 -0.004 0.000 0.316 38 W C 1.044 176.918 176.519 -1.074 0.000 1.024 38 W CA -0.606 56.320 57.345 -0.698 0.000 1.270 38 W CB 1.521 30.762 29.460 -0.364 0.000 1.273 38 W HN 0.642 nan 8.180 nan 0.000 0.424 39 S N 1.394 116.747 115.700 -0.579 0.000 2.383 39 S HA -0.145 4.323 4.470 -0.003 0.000 0.229 39 S C 0.611 175.057 174.600 -0.257 0.000 1.030 39 S CA 1.002 58.983 58.200 -0.365 0.000 1.002 39 S CB 0.080 63.264 63.200 -0.027 0.000 0.829 39 S HN 0.481 nan 8.310 nan 0.000 0.467 40 K N 0.525 120.841 120.400 -0.140 0.000 2.651 40 K HA 0.556 4.875 4.320 -0.003 0.000 0.259 40 K C -1.130 175.449 176.600 -0.035 0.000 1.017 40 K CA -0.379 55.843 56.287 -0.110 0.000 0.897 40 K CB 1.505 33.958 32.500 -0.078 0.000 1.262 40 K HN 0.254 nan 8.250 nan 0.000 0.460 41 A N 4.802 127.564 122.820 -0.097 0.000 2.511 41 A HA 0.318 4.637 4.320 -0.003 0.000 0.242 41 A C -2.259 175.238 177.584 -0.145 0.000 1.069 41 A CA -0.847 51.089 52.037 -0.168 0.000 0.763 41 A CB -0.395 18.423 19.000 -0.304 0.000 1.001 41 A HN 0.493 nan 8.150 nan 0.000 0.498 42 P HA 0.069 nan 4.420 nan 0.000 0.264 42 P C 0.830 178.026 177.300 -0.173 0.000 1.193 42 P CA 0.032 63.052 63.100 -0.133 0.000 0.763 42 P CB 0.458 32.078 31.700 -0.133 0.000 0.810 43 R N 4.462 124.893 120.500 -0.115 0.000 2.127 43 R HA -0.230 4.108 4.340 -0.003 0.000 0.238 43 R C 1.940 178.176 176.300 -0.107 0.000 1.134 43 R CA 1.728 57.766 56.100 -0.103 0.000 0.975 43 R CB -0.395 29.864 30.300 -0.069 0.000 0.865 43 R HN 0.528 nan 8.270 nan 0.000 0.447 44 N N 0.080 118.709 118.700 -0.118 0.000 2.120 44 N HA -0.181 4.557 4.740 -0.003 0.000 0.188 44 N C 1.457 176.849 175.510 -0.197 0.000 1.024 44 N CA 1.133 54.113 53.050 -0.117 0.000 0.852 44 N CB 0.055 38.477 38.487 -0.108 0.000 1.003 44 N HN 0.139 nan 8.380 nan 0.000 0.424 45 L N 1.680 122.695 121.223 -0.346 0.000 2.042 45 L HA -0.118 4.221 4.340 -0.003 0.000 0.210 45 L C 2.368 178.954 176.870 -0.473 0.000 1.076 45 L CA 0.994 55.451 54.840 -0.639 0.000 0.749 45 L CB -0.901 40.493 42.059 -1.108 0.000 0.893 45 L HN 0.270 nan 8.230 nan 0.000 0.432 46 I N -0.507 119.923 120.570 -0.233 0.000 2.226 46 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 46 I C 2.434 178.626 176.117 0.125 0.000 1.100 46 I CA 1.226 62.537 61.300 0.018 0.000 1.374 46 I CB -1.060 36.944 38.000 0.007 0.000 1.057 46 I HN 0.410 nan 8.210 nan 0.000 0.413 47 E N 0.280 120.519 120.200 0.066 0.000 2.106 47 E HA -0.226 4.123 4.350 -0.003 0.000 0.192 47 E C 2.204 178.939 176.600 0.224 0.000 0.984 47 E CA 0.927 57.465 56.400 0.230 0.000 0.806 47 E CB -0.061 29.764 29.700 0.208 0.000 0.750 47 E HN 0.572 nan 8.360 nan 0.000 0.458 48 Q N -0.366 119.461 119.800 0.045 0.000 2.046 48 Q HA -0.210 4.129 4.340 -0.003 0.000 0.200 48 Q C 2.098 178.099 176.000 0.001 0.000 0.975 48 Q CA 1.515 57.310 55.803 -0.014 0.000 0.836 48 Q CB -0.236 28.420 28.738 -0.135 0.000 0.896 48 Q HN 0.391 nan 8.270 nan 0.000 0.428 49 H N -0.600 118.391 119.070 -0.132 0.000 2.352 49 H HA -0.170 4.384 4.556 -0.003 0.000 0.299 49 H C 0.432 175.621 175.328 -0.232 0.000 1.097 49 H CA 1.648 57.575 56.048 -0.203 0.000 1.311 49 H CB 0.093 29.726 29.762 -0.215 0.000 1.377 49 H HN 0.245 nan 8.280 nan 0.000 0.504 50 Y N 0.770 121.235 120.300 0.275 0.000 2.683 50 Y HA 0.100 4.648 4.550 -0.003 0.000 0.297 50 Y C 1.761 177.934 175.900 0.455 0.000 1.147 50 Y CA -0.289 58.040 58.100 0.381 0.000 1.274 50 Y CB 0.198 38.859 38.460 0.336 0.000 1.143 50 Y HN 0.314 nan 8.280 nan 0.000 0.527 51 K N 0.102 120.695 120.400 0.321 0.000 2.074 51 K HA -0.266 4.052 4.320 -0.003 0.000 0.209 51 K C 1.178 177.819 176.600 0.069 0.000 1.048 51 K CA 2.210 58.591 56.287 0.155 0.000 0.926 51 K CB -0.249 32.278 32.500 0.045 0.000 0.713 51 K HN 0.332 nan 8.250 nan 0.000 0.444 52 E N 0.144 120.395 120.200 0.085 0.000 2.265 52 E HA -0.132 4.216 4.350 -0.003 0.000 0.196 52 E C 1.383 177.904 176.600 -0.132 0.000 0.996 52 E CA 0.903 57.268 56.400 -0.058 0.000 0.832 52 E CB 0.009 29.639 29.700 -0.116 0.000 0.756 52 E HN 0.517 nan 8.360 nan 0.000 0.491 53 H N -1.173 117.971 119.070 0.124 0.000 2.551 53 H HA 0.104 4.659 4.556 -0.002 0.000 0.271 53 H C 1.942 177.183 175.328 -0.145 0.000 0.984 53 H CA 0.738 56.851 56.048 0.107 0.000 1.164 53 H CB 0.477 30.468 29.762 0.382 0.000 1.437 53 H HN 0.156 nan 8.280 nan 0.000 0.550 54 S N 0.731 116.213 115.700 -0.364 0.000 2.465 54 S HA -0.145 4.324 4.470 -0.003 0.000 0.241 54 S C 1.587 175.837 174.600 -0.584 0.000 1.000 54 S CA 1.132 58.678 58.200 -1.090 0.000 0.964 54 S CB 0.061 62.723 63.200 -0.896 0.000 0.763 54 S HN 0.191 nan 8.310 nan 0.000 0.512 55 E N 0.735 120.749 120.200 -0.311 0.000 2.472 55 E HA 0.209 4.557 4.350 -0.003 0.000 0.196 55 E C 0.315 176.807 176.600 -0.180 0.000 1.033 55 E CA 0.100 56.377 56.400 -0.206 0.000 0.886 55 E CB 0.090 29.701 29.700 -0.148 0.000 0.944 55 E HN 0.562 nan 8.360 nan 0.000 0.492 56 Q N -0.340 119.313 119.800 -0.244 0.000 2.312 56 Q HA 0.133 4.472 4.340 -0.003 0.000 0.236 56 Q C 1.250 177.061 176.000 -0.315 0.000 0.965 56 Q CA 0.195 55.780 55.803 -0.364 0.000 0.894 56 Q CB 1.174 29.418 28.738 -0.823 0.000 1.225 56 Q HN 0.136 nan 8.270 nan 0.000 0.478 57 S N 0.312 115.884 115.700 -0.213 0.000 2.447 57 S HA -0.172 4.296 4.470 -0.003 0.000 0.233 57 S C 1.441 176.044 174.600 0.004 0.000 1.006 57 S CA 1.293 59.459 58.200 -0.056 0.000 0.957 57 S CB -0.475 62.738 63.200 0.021 0.000 0.773 57 S HN 0.684 nan 8.310 nan 0.000 0.507 58 Y N -0.975 119.382 120.300 0.094 0.000 2.482 58 Y HA 0.432 4.982 4.550 -0.001 0.000 0.270 58 Y C 1.629 177.568 175.900 0.065 0.000 1.152 58 Y CA -1.388 56.745 58.100 0.055 0.000 1.292 58 Y CB -0.927 37.544 38.460 0.017 0.000 1.070 58 Y HN 0.171 nan 8.280 nan 0.000 0.528 59 F N 2.701 122.568 119.950 -0.138 0.000 2.027 59 F HA -0.358 4.168 4.527 -0.002 0.000 0.297 59 F C 1.881 177.693 175.800 0.020 0.000 1.129 59 F CA 2.424 60.400 58.000 -0.040 0.000 1.195 59 F CB -0.327 38.627 39.000 -0.078 0.000 0.960 59 F HN 0.067 nan 8.300 nan 0.000 0.485 60 N N 0.543 119.247 118.700 0.007 0.000 2.120 60 N HA -0.188 4.550 4.740 -0.003 0.000 0.188 60 N C 1.443 176.893 175.510 -0.101 0.000 1.024 60 N CA 1.707 54.702 53.050 -0.092 0.000 0.852 60 N CB -0.846 37.672 38.487 0.052 0.000 1.003 60 N HN 0.398 nan 8.380 nan 0.000 0.424 61 D N 0.614 121.002 120.400 -0.021 0.000 2.144 61 D HA -0.105 4.533 4.640 -0.003 0.000 0.200 61 D C 1.630 177.921 176.300 -0.016 0.000 0.978 61 D CA 0.485 54.482 54.000 -0.004 0.000 0.833 61 D CB -0.441 40.375 40.800 0.026 0.000 0.961 61 D HN 0.364 nan 8.370 nan 0.000 0.470 62 N N 0.295 118.966 118.700 -0.048 0.000 2.166 62 N HA -0.131 4.607 4.740 -0.003 0.000 0.186 62 N C 1.677 177.103 175.510 -0.140 0.000 1.019 62 N CA 0.902 53.900 53.050 -0.087 0.000 0.856 62 N CB -0.039 38.338 38.487 -0.184 0.000 0.993 62 N HN 0.127 nan 8.380 nan 0.000 0.426 63 C N 1.001 120.133 119.300 -0.281 0.000 2.429 63 C HA -0.061 4.397 4.460 -0.003 0.000 0.277 63 C C 2.245 177.148 174.990 -0.146 0.000 1.262 63 C CA 0.350 59.208 59.018 -0.268 0.000 1.733 63 C CB -1.037 26.454 27.740 -0.414 0.000 2.010 63 C HN 0.505 nan 8.230 nan 0.000 0.483 64 D N 0.171 120.514 120.400 -0.096 0.000 2.104 64 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 64 D C 1.752 178.047 176.300 -0.007 0.000 0.994 64 D CA 1.302 55.276 54.000 -0.042 0.000 0.830 64 D CB -0.671 40.123 40.800 -0.010 0.000 0.959 64 D HN 0.585 nan 8.370 nan 0.000 0.452 65 F N 0.909 120.801 119.950 -0.097 0.000 2.126 65 F HA -0.222 4.303 4.527 -0.004 0.000 0.299 65 F C 2.137 177.893 175.800 -0.074 0.000 1.096 65 F CA 1.233 59.186 58.000 -0.079 0.000 1.255 65 F CB -0.056 38.891 39.000 -0.087 0.000 0.997 65 F HN -0.175 nan 8.300 nan 0.000 0.479 66 M N 0.766 120.121 119.600 -0.409 0.000 2.549 66 M HA -0.023 4.455 4.480 -0.003 0.000 0.260 66 M C 1.733 177.826 176.300 -0.345 0.000 1.076 66 M CA 1.051 56.061 55.300 -0.484 0.000 1.090 66 M CB -1.039 31.442 32.600 -0.198 0.000 1.418 66 M HN 0.318 nan 8.290 nan 0.000 0.486 67 V N -2.583 117.181 119.914 -0.249 0.000 3.376 67 V HA 0.174 4.292 4.120 -0.003 0.000 0.313 67 V C 1.601 177.593 176.094 -0.170 0.000 1.393 67 V CA 0.624 62.809 62.300 -0.191 0.000 1.125 67 V CB -0.874 30.870 31.823 -0.132 0.000 1.037 67 V HN 0.391 nan 8.190 nan 0.000 0.440 68 S N -0.291 115.290 115.700 -0.199 0.000 2.603 68 S HA 0.549 5.018 4.470 -0.003 0.000 0.220 68 S C 0.912 175.443 174.600 -0.114 0.000 0.967 68 S CA 0.568 58.700 58.200 -0.113 0.000 0.920 68 S CB 0.006 63.184 63.200 -0.036 0.000 0.773 68 S HN 1.291 nan 8.310 nan 0.000 0.529 69 G N 0.395 109.086 108.800 -0.183 0.000 2.489 69 G HA2 0.545 4.503 3.960 -0.003 0.000 0.305 69 G HA3 0.545 4.503 3.960 -0.003 0.000 0.305 69 G C -3.599 171.115 174.900 -0.310 0.000 1.311 69 G CA -1.175 43.815 45.100 -0.184 0.000 0.813 69 G HN 0.068 nan 8.290 nan 0.000 0.480 70 P HA 0.501 nan 4.420 nan 0.000 0.272 70 P C -0.303 176.566 177.300 -0.718 0.000 1.230 70 P CA -0.210 62.418 63.100 -0.786 0.000 0.788 70 P CB 0.808 31.773 31.700 -1.225 0.000 0.949 71 I N -2.336 117.923 120.570 -0.517 0.000 2.969 71 I HA 0.624 4.793 4.170 -0.003 0.000 0.307 71 I C -1.093 175.047 176.117 0.039 0.000 1.149 71 I CA -1.331 59.882 61.300 -0.145 0.000 1.008 71 I CB 2.263 40.124 38.000 -0.231 0.000 1.232 71 I HN 0.076 nan 8.210 nan 0.000 0.435 72 I N 3.023 123.740 120.570 0.245 0.000 2.433 72 I HA 0.377 4.545 4.170 -0.003 0.000 0.292 72 I C -0.153 176.015 176.117 0.085 0.000 1.001 72 I CA -0.482 60.977 61.300 0.264 0.000 1.119 72 I CB 2.232 40.443 38.000 0.351 0.000 1.289 72 I HN 0.771 nan 8.210 nan 0.000 0.438 73 S N 7.182 122.953 115.700 0.118 0.000 2.437 73 S HA 0.787 5.256 4.470 -0.003 0.000 0.305 73 S C -0.692 174.075 174.600 0.278 0.000 1.109 73 S CA -0.646 57.550 58.200 -0.007 0.000 1.099 73 S CB 1.181 64.251 63.200 -0.217 0.000 1.004 73 S HN 0.460 nan 8.310 nan 0.000 0.475 74 I N 2.471 123.142 120.570 0.169 0.000 2.582 74 I HA 0.373 4.542 4.170 -0.003 0.000 0.292 74 I C -1.023 175.027 176.117 -0.112 0.000 1.066 74 I CA -1.231 60.055 61.300 -0.024 0.000 1.053 74 I CB 2.382 40.206 38.000 -0.292 0.000 1.241 74 I HN 0.390 nan 8.210 nan 0.000 0.421 75 V N 6.264 125.978 119.914 -0.333 0.000 2.350 75 V HA 0.320 4.438 4.120 -0.003 0.000 0.276 75 V C -0.726 175.203 176.094 -0.275 0.000 1.028 75 V CA -0.399 61.735 62.300 -0.278 0.000 0.860 75 V CB 0.714 32.287 31.823 -0.418 0.000 0.990 75 V HN 0.436 nan 8.190 nan 0.000 0.453 76 Y N 2.896 123.167 120.300 -0.048 0.000 2.420 76 Y HA 0.553 5.101 4.550 -0.002 0.000 0.334 76 Y C 0.402 176.304 175.900 0.004 0.000 1.094 76 Y CA -0.405 57.684 58.100 -0.019 0.000 1.126 76 Y CB 1.786 40.210 38.460 -0.060 0.000 1.217 76 Y HN 0.608 nan 8.280 nan 0.000 0.462 77 E N 1.482 121.840 120.200 0.263 0.000 2.248 77 E HA 0.721 5.069 4.350 -0.003 0.000 0.267 77 E C -0.853 175.954 176.600 0.344 0.000 0.877 77 E CA -0.666 55.861 56.400 0.212 0.000 0.759 77 E CB 1.859 31.631 29.700 0.119 0.000 1.182 77 E HN 0.866 nan 8.360 nan 0.000 0.418 78 G N 1.358 110.361 108.800 0.339 0.000 2.328 78 G HA2 0.126 4.084 3.960 -0.003 0.000 0.295 78 G HA3 0.126 4.084 3.960 -0.003 0.000 0.295 78 G C -1.037 174.040 174.900 0.296 0.000 1.413 78 G CA -0.804 44.505 45.100 0.349 0.000 0.817 78 G HN 0.392 nan 8.290 nan 0.000 0.546 79 T N 1.024 115.674 114.554 0.160 0.000 2.871 79 T HA 0.314 4.663 4.350 -0.003 0.000 0.296 79 T C 0.717 175.548 174.700 0.218 0.000 0.998 79 T CA 1.778 63.954 62.100 0.127 0.000 1.162 79 T CB 0.576 69.467 68.868 0.038 0.000 0.947 79 T HN 1.080 nan 8.240 nan 0.000 0.536 80 D N 1.420 121.910 120.400 0.150 0.000 2.837 80 D HA -0.257 4.382 4.640 -0.003 0.000 0.230 80 D C 1.212 177.596 176.300 0.139 0.000 1.152 80 D CA 0.852 54.928 54.000 0.125 0.000 0.736 80 D CB -1.031 39.834 40.800 0.109 0.000 1.084 80 D HN 0.698 nan 8.370 nan 0.000 0.429 81 A N -0.248 122.658 122.820 0.142 0.000 1.908 81 A HA -0.168 4.151 4.320 -0.003 0.000 0.218 81 A C 2.439 179.887 177.584 -0.227 0.000 1.181 81 A CA 1.629 53.596 52.037 -0.118 0.000 0.627 81 A CB -0.488 18.468 19.000 -0.072 0.000 0.818 81 A HN 0.539 nan 8.150 nan 0.000 0.445 82 I N -0.843 119.674 120.570 -0.088 0.000 2.099 82 I HA -0.254 3.914 4.170 -0.003 0.000 0.239 82 I C 2.885 178.951 176.117 -0.084 0.000 1.066 82 I CA 1.762 63.015 61.300 -0.079 0.000 1.324 82 I CB -0.376 37.609 38.000 -0.024 0.000 1.037 82 I HN 0.430 nan 8.210 nan 0.000 0.401 83 S N 0.439 116.113 115.700 -0.043 0.000 2.368 83 S HA -0.155 4.314 4.470 -0.003 0.000 0.224 83 S C 2.118 176.694 174.600 -0.040 0.000 1.029 83 S CA 1.214 59.397 58.200 -0.028 0.000 0.988 83 S CB -0.067 63.135 63.200 0.002 0.000 0.838 83 S HN 0.231 nan 8.310 nan 0.000 0.462 84 K N 0.799 121.178 120.400 -0.035 0.000 2.057 84 K HA 0.090 4.408 4.320 -0.003 0.000 0.206 84 K C 2.049 178.582 176.600 -0.111 0.000 1.050 84 K CA 1.150 57.439 56.287 0.003 0.000 0.935 84 K CB -0.488 32.144 32.500 0.220 0.000 0.715 84 K HN 0.489 nan 8.250 nan 0.000 0.439 85 I N 0.631 121.016 120.570 -0.309 0.000 2.546 85 I HA -0.169 3.999 4.170 -0.003 0.000 0.255 85 I C 2.509 178.513 176.117 -0.188 0.000 1.163 85 I CA 0.501 61.597 61.300 -0.340 0.000 1.457 85 I CB -0.114 37.571 38.000 -0.525 0.000 1.092 85 I HN 0.067 nan 8.210 nan 0.000 0.434 86 R N 0.903 121.316 120.500 -0.146 0.000 2.081 86 R HA -0.170 4.168 4.340 -0.003 0.000 0.235 86 R C 2.321 178.581 176.300 -0.066 0.000 1.131 86 R CA 1.366 57.407 56.100 -0.098 0.000 0.960 86 R CB -0.476 29.781 30.300 -0.073 0.000 0.856 86 R HN 0.205 nan 8.270 nan 0.000 0.436 87 R N 0.404 120.873 120.500 -0.052 0.000 2.092 87 R HA -0.054 4.285 4.340 -0.003 0.000 0.231 87 R C 2.093 178.376 176.300 -0.028 0.000 1.119 87 R CA 0.807 56.891 56.100 -0.027 0.000 0.970 87 R CB -0.615 29.679 30.300 -0.009 0.000 0.864 87 R HN 0.063 nan 8.270 nan 0.000 0.440 88 L N 0.915 122.113 121.223 -0.042 0.000 2.046 88 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 88 L C 2.343 179.188 176.870 -0.043 0.000 1.077 88 L CA 1.908 56.725 54.840 -0.039 0.000 0.747 88 L CB -0.821 41.203 42.059 -0.059 0.000 0.896 88 L HN 0.379 nan 8.230 nan 0.000 0.432 89 Q N -0.776 118.990 119.800 -0.057 0.000 2.061 89 Q HA -0.044 4.295 4.340 -0.003 0.000 0.204 89 Q C 1.381 177.366 176.000 -0.024 0.000 0.984 89 Q CA 1.355 57.133 55.803 -0.042 0.000 0.846 89 Q CB -0.199 28.506 28.738 -0.055 0.000 0.902 89 Q HN 0.560 nan 8.270 nan 0.000 0.421 90 G N 0.941 109.727 108.800 -0.024 0.000 2.566 90 G HA2 -0.402 3.556 3.960 -0.003 0.000 0.280 90 G HA3 -0.402 3.556 3.960 -0.003 0.000 0.280 90 G C -0.329 174.567 174.900 -0.007 0.000 1.225 90 G CA 0.320 45.413 45.100 -0.013 0.000 0.966 90 G HN 0.847 nan 8.290 nan 0.000 0.560 91 N N -1.784 116.913 118.700 -0.005 0.000 2.934 91 N HA 0.549 5.287 4.740 -0.003 0.000 0.253 91 N C 0.924 176.430 175.510 -0.007 0.000 1.466 91 N CA -0.251 52.797 53.050 -0.003 0.000 0.858 91 N CB 0.660 39.146 38.487 -0.001 0.000 1.459 91 N HN 1.328 nan 8.380 nan 0.000 0.532 92 I N -2.320 118.244 120.570 -0.010 0.000 3.334 92 I HA 0.140 4.309 4.170 -0.003 0.000 0.282 92 I C 0.201 176.312 176.117 -0.011 0.000 1.313 92 I CA 0.686 61.978 61.300 -0.013 0.000 1.396 92 I CB -0.343 37.644 38.000 -0.021 0.000 1.054 92 I HN 0.401 nan 8.210 nan 0.000 0.495 93 L N 0.643 121.861 121.223 -0.009 0.000 2.585 93 L HA 0.217 4.555 4.340 -0.003 0.000 0.226 93 L C 0.181 177.047 176.870 -0.005 0.000 1.113 93 L CA 0.265 55.100 54.840 -0.007 0.000 0.876 93 L CB 0.121 42.176 42.059 -0.006 0.000 1.072 93 L HN 0.161 nan 8.230 nan 0.000 0.468 94 T N 1.261 115.812 114.554 -0.005 0.000 3.053 94 T HA 0.322 4.670 4.350 -0.003 0.000 0.363 94 T C -2.446 172.251 174.700 -0.005 0.000 1.239 94 T CA -1.313 60.785 62.100 -0.004 0.000 1.071 94 T CB 1.246 70.112 68.868 -0.004 0.000 1.089 94 T HN -0.196 nan 8.240 nan 0.000 0.527 95 P HA 0.281 nan 4.420 nan 0.000 0.268 95 P C 1.191 178.488 177.300 -0.004 0.000 1.208 95 P CA 0.893 63.990 63.100 -0.005 0.000 0.777 95 P CB 0.437 32.135 31.700 -0.004 0.000 0.875 96 G N 0.297 109.095 108.800 -0.004 0.000 2.234 96 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.235 96 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.235 96 G C 0.362 175.259 174.900 -0.005 0.000 0.997 96 G CA 0.366 45.463 45.100 -0.004 0.000 0.623 96 G HN 0.855 nan 8.290 nan 0.000 0.514 97 T N -1.298 113.252 114.554 -0.006 0.000 2.936 97 T HA 0.752 5.101 4.350 -0.003 0.000 0.282 97 T C 1.687 176.381 174.700 -0.010 0.000 1.003 97 T CA -0.182 61.913 62.100 -0.009 0.000 1.005 97 T CB 1.703 70.565 68.868 -0.010 0.000 1.097 97 T HN 0.179 nan 8.240 nan 0.000 0.532 98 I N 0.352 120.914 120.570 -0.013 0.000 2.142 98 I HA -0.144 4.024 4.170 -0.003 0.000 0.240 98 I C 3.101 179.214 176.117 -0.006 0.000 1.078 98 I CA 1.333 62.626 61.300 -0.011 0.000 1.343 98 I CB -0.334 37.658 38.000 -0.014 0.000 1.046 98 I HN 0.647 nan 8.210 nan 0.000 0.405 99 R N 0.568 121.065 120.500 -0.005 0.000 2.115 99 R HA -0.073 4.265 4.340 -0.003 0.000 0.230 99 R C 2.401 178.697 176.300 -0.006 0.000 1.111 99 R CA 1.267 57.365 56.100 -0.003 0.000 0.976 99 R CB -0.616 29.683 30.300 -0.001 0.000 0.870 99 R HN 0.464 nan 8.270 nan 0.000 0.445 100 G N 0.908 109.704 108.800 -0.007 0.000 2.408 100 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 100 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 100 G C 0.844 175.740 174.900 -0.007 0.000 1.150 100 G CA 0.838 45.933 45.100 -0.007 0.000 0.776 100 G HN 0.208 nan 8.290 nan 0.000 0.542 101 D N -0.327 120.069 120.400 -0.007 0.000 2.301 101 D HA 0.123 4.761 4.640 -0.003 0.000 0.206 101 D C 2.329 178.625 176.300 -0.006 0.000 0.979 101 D CA 0.402 54.398 54.000 -0.006 0.000 0.874 101 D CB 0.375 41.171 40.800 -0.006 0.000 0.968 101 D HN 0.350 nan 8.370 nan 0.000 0.510 102 L N -0.711 120.509 121.223 -0.005 0.000 2.840 102 L HA 0.412 4.750 4.340 -0.003 0.000 0.249 102 L C 0.696 177.564 176.870 -0.003 0.000 1.119 102 L CA -0.130 54.708 54.840 -0.004 0.000 0.930 102 L CB 0.607 42.664 42.059 -0.003 0.000 1.295 102 L HN -0.178 nan 8.230 nan 0.000 0.534 103 A N 0.166 122.983 122.820 -0.006 0.000 2.337 103 A HA 0.639 4.957 4.320 -0.003 0.000 0.331 103 A C -0.305 177.267 177.584 -0.020 0.000 1.137 103 A CA -0.221 51.809 52.037 -0.011 0.000 0.807 103 A CB 1.125 20.121 19.000 -0.008 0.000 1.250 103 A HN 0.106 nan 8.150 nan 0.000 0.468 104 N N -0.018 118.664 118.700 -0.030 0.000 2.475 104 N HA 0.215 4.954 4.740 -0.003 0.000 0.272 104 N C -1.535 173.944 175.510 -0.051 0.000 1.482 104 N CA -0.034 52.996 53.050 -0.034 0.000 0.863 104 N CB 0.472 38.943 38.487 -0.027 0.000 1.400 104 N HN 0.740 nan 8.380 nan 0.000 0.489 105 D N -0.990 119.368 120.400 -0.068 0.000 2.661 105 D HA 0.277 4.916 4.640 -0.003 0.000 0.228 105 D C 0.450 176.682 176.300 -0.113 0.000 1.210 105 D CA -0.622 53.318 54.000 -0.100 0.000 0.826 105 D CB 1.549 42.266 40.800 -0.139 0.000 1.542 105 D HN 0.004 nan 8.370 nan 0.000 0.447 106 I N 1.792 122.284 120.570 -0.130 0.000 2.617 106 I HA 0.060 4.228 4.170 -0.003 0.000 0.256 106 I C 1.794 177.794 176.117 -0.195 0.000 1.167 106 I CA 0.800 62.014 61.300 -0.143 0.000 1.469 106 I CB 0.116 38.029 38.000 -0.145 0.000 1.098 106 I HN 0.365 nan 8.210 nan 0.000 0.436 107 R N 0.660 121.006 120.500 -0.256 0.000 2.121 107 R HA 0.115 4.453 4.340 -0.003 0.000 0.206 107 R C 0.342 176.353 176.300 -0.482 0.000 1.094 107 R CA 0.076 55.963 56.100 -0.354 0.000 1.055 107 R CB 0.178 30.230 30.300 -0.412 0.000 0.964 107 R HN 0.254 nan 8.270 nan 0.000 0.473 108 E N 2.462 122.332 120.200 -0.551 0.000 1.802 108 E HA 0.013 4.361 4.350 -0.003 0.000 0.265 108 E C -0.778 175.739 176.600 -0.139 0.000 1.168 108 E CA -0.156 55.948 56.400 -0.493 0.000 1.033 108 E CB 0.321 29.754 29.700 -0.445 0.000 1.095 108 E HN 0.397 nan 8.360 nan 0.000 0.436 109 N N 3.300 121.985 118.700 -0.025 0.000 2.351 109 N HA 0.108 4.847 4.740 -0.003 0.000 0.254 109 N C 0.620 176.176 175.510 0.077 0.000 1.241 109 N CA -0.356 52.705 53.050 0.018 0.000 0.883 109 N CB 0.108 38.596 38.487 0.001 0.000 1.202 109 N HN 0.431 nan 8.380 nan 0.000 0.512 110 L N -1.827 119.475 121.223 0.132 0.000 3.737 110 L HA -0.272 4.066 4.340 -0.003 0.000 0.370 110 L C 0.034 176.971 176.870 0.111 0.000 0.709 110 L CA 1.715 56.625 54.840 0.117 0.000 2.983 110 L CB -1.039 41.055 42.059 0.058 0.000 0.704 110 L HN 0.466 nan 8.230 nan 0.000 0.728 111 I N -1.319 119.317 120.570 0.111 0.000 2.752 111 I HA 0.459 4.627 4.170 -0.003 0.000 0.295 111 I C -0.808 175.402 176.117 0.155 0.000 1.219 111 I CA -0.668 60.695 61.300 0.106 0.000 1.030 111 I CB 2.081 40.114 38.000 0.054 0.000 1.259 111 I HN 0.172 nan 8.210 nan 0.000 0.423 112 H N 6.220 125.335 119.070 0.075 0.000 2.495 112 H HA 0.862 5.417 4.556 -0.002 0.000 0.348 112 H C -1.389 173.989 175.328 0.084 0.000 1.113 112 H CA -0.240 55.874 56.048 0.110 0.000 1.195 112 H CB 1.864 31.721 29.762 0.158 0.000 1.521 112 H HN 0.735 nan 8.280 nan 0.000 0.509 113 A N 3.383 125.828 122.820 -0.624 0.000 2.414 113 A HA 0.488 4.806 4.320 -0.003 0.000 0.306 113 A C -0.534 176.693 177.584 -0.594 0.000 1.054 113 A CA -0.810 50.965 52.037 -0.435 0.000 0.724 113 A CB 1.213 20.087 19.000 -0.210 0.000 1.267 113 A HN 0.782 nan 8.150 nan 0.000 0.418 114 S N 1.222 116.794 115.700 -0.213 0.000 2.558 114 S HA 0.104 4.572 4.470 -0.003 0.000 0.293 114 S C 0.647 175.211 174.600 -0.059 0.000 1.292 114 S CA 0.745 58.928 58.200 -0.029 0.000 1.063 114 S CB 0.436 63.681 63.200 0.075 0.000 0.831 114 S HN 0.806 nan 8.310 nan 0.000 0.499 115 D N -0.230 120.168 120.400 -0.003 0.000 2.349 115 D HA 0.114 4.753 4.640 -0.003 0.000 0.214 115 D C 0.416 176.723 176.300 0.012 0.000 1.063 115 D CA -0.044 53.956 54.000 0.001 0.000 0.847 115 D CB 0.007 40.828 40.800 0.034 0.000 0.933 115 D HN 0.433 nan 8.370 nan 0.000 0.513 116 S N -1.899 113.812 115.700 0.019 0.000 2.615 116 S HA 0.238 4.706 4.470 -0.003 0.000 0.268 116 S C 0.471 175.085 174.600 0.024 0.000 1.146 116 S CA -0.856 57.356 58.200 0.019 0.000 0.818 116 S CB 1.283 64.496 63.200 0.022 0.000 1.111 116 S HN -0.140 nan 8.310 nan 0.000 0.465 117 E N 0.585 120.798 120.200 0.022 0.000 2.058 117 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 117 E C 0.781 177.399 176.600 0.030 0.000 0.997 117 E CA 1.819 58.234 56.400 0.025 0.000 0.801 117 E CB -0.236 29.477 29.700 0.022 0.000 0.746 117 E HN 0.615 nan 8.360 nan 0.000 0.450 118 D N 0.125 120.541 120.400 0.025 0.000 2.117 118 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 118 D C 2.238 178.555 176.300 0.029 0.000 0.982 118 D CA 1.580 55.595 54.000 0.024 0.000 0.828 118 D CB -0.274 40.536 40.800 0.016 0.000 0.967 118 D HN 0.137 nan 8.370 nan 0.000 0.464 119 S N 0.519 116.239 115.700 0.033 0.000 2.406 119 S HA 0.006 4.475 4.470 -0.003 0.000 0.228 119 S C 2.148 176.788 174.600 0.066 0.000 1.020 119 S CA 1.000 59.223 58.200 0.039 0.000 0.965 119 S CB -0.131 63.097 63.200 0.047 0.000 0.798 119 S HN 0.215 nan 8.310 nan 0.000 0.488 120 A N 1.745 124.608 122.820 0.071 0.000 1.873 120 A HA 0.086 4.404 4.320 -0.003 0.000 0.215 120 A C 2.411 180.054 177.584 0.098 0.000 1.186 120 A CA 1.580 53.673 52.037 0.093 0.000 0.616 120 A CB -1.188 17.853 19.000 0.067 0.000 0.823 120 A HN 0.431 nan 8.150 nan 0.000 0.442 121 V N 0.668 120.625 119.914 0.071 0.000 2.287 121 V HA -0.278 3.841 4.120 -0.003 0.000 0.248 121 V C 2.445 178.584 176.094 0.076 0.000 1.053 121 V CA 2.552 64.893 62.300 0.068 0.000 1.027 121 V CB -0.792 31.059 31.823 0.047 0.000 0.646 121 V HN 0.667 nan 8.190 nan 0.000 0.447 122 D N -0.087 120.348 120.400 0.059 0.000 2.097 122 D HA -0.180 4.459 4.640 -0.003 0.000 0.195 122 D C 2.206 178.548 176.300 0.070 0.000 0.989 122 D CA 1.662 55.687 54.000 0.042 0.000 0.827 122 D CB -0.092 40.714 40.800 0.010 0.000 0.966 122 D HN 0.566 nan 8.370 nan 0.000 0.456 123 E N -0.394 119.874 120.200 0.113 0.000 2.106 123 E HA -0.086 4.263 4.350 -0.003 0.000 0.192 123 E C 2.394 179.223 176.600 0.381 0.000 0.984 123 E CA 0.476 57.017 56.400 0.235 0.000 0.806 123 E CB 0.022 29.887 29.700 0.274 0.000 0.750 123 E HN 0.398 nan 8.360 nan 0.000 0.458 124 I N 1.254 122.008 120.570 0.307 0.000 2.286 124 I HA -0.270 3.898 4.170 -0.003 0.000 0.248 124 I C 2.611 178.926 176.117 0.330 0.000 1.115 124 I CA 1.246 62.764 61.300 0.364 0.000 1.392 124 I CB -0.366 37.767 38.000 0.222 0.000 1.065 124 I HN 0.142 nan 8.210 nan 0.000 0.418 125 S N 1.013 116.827 115.700 0.191 0.000 2.402 125 S HA -0.105 4.364 4.470 -0.003 0.000 0.229 125 S C 1.947 176.588 174.600 0.068 0.000 1.021 125 S CA 0.793 59.068 58.200 0.124 0.000 0.974 125 S CB -0.672 62.568 63.200 0.067 0.000 0.800 125 S HN 0.415 nan 8.310 nan 0.000 0.484 126 I N -0.539 120.039 120.570 0.015 0.000 2.163 126 I HA -0.071 4.097 4.170 -0.003 0.000 0.240 126 I C 2.252 178.173 176.117 -0.327 0.000 1.081 126 I CA 1.394 62.559 61.300 -0.226 0.000 1.353 126 I CB -0.310 37.452 38.000 -0.396 0.000 1.054 126 I HN 0.354 nan 8.210 nan 0.000 0.407 127 W N -0.463 120.841 121.300 0.005 0.000 2.737 127 W HA 0.083 4.743 4.660 0.000 0.000 0.262 127 W C 0.453 176.729 176.519 -0.405 0.000 1.282 127 W CA -0.068 57.170 57.345 -0.179 0.000 1.386 127 W CB 0.126 29.479 29.460 -0.178 0.000 1.099 127 W HN -0.119 nan 8.180 nan 0.000 0.621 128 F N 0.798 120.925 119.950 0.295 0.000 2.584 128 F HA 0.296 4.821 4.527 -0.003 0.000 0.328 128 F C -1.649 174.224 175.800 0.122 0.000 1.407 128 F CA -2.220 55.902 58.000 0.204 0.000 1.145 128 F CB 0.571 39.679 39.000 0.180 0.000 1.440 128 F HN -0.281 nan 8.300 nan 0.000 0.580 129 P HA -0.195 nan 4.420 nan 0.000 0.218 129 P C 1.528 178.898 177.300 0.115 0.000 1.149 129 P CA 1.260 64.428 63.100 0.113 0.000 0.817 129 P CB 0.471 32.204 31.700 0.055 0.000 0.785 130 E N 0.081 120.361 120.200 0.133 0.000 2.233 130 E HA -0.120 4.229 4.350 -0.003 0.000 0.199 130 E C 0.519 177.181 176.600 0.104 0.000 1.004 130 E CA 0.981 57.446 56.400 0.109 0.000 0.819 130 E CB -0.937 28.834 29.700 0.120 0.000 0.738 130 E HN 0.200 nan 8.360 nan 0.000 0.478 131 T N 0.000 114.636 114.554 0.137 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.163 62.100 0.104 0.000 1.349 131 T CB 0.000 68.944 68.868 0.126 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658