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 3gpa_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP E 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 0.049 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.386 122.637 121.223 0.047 0.000 2.540 1 L HA 0.253 4.593 4.340 0.000 0.000 0.276 1 L C 0.439 177.349 176.870 0.067 0.000 1.212 1 L CA 0.664 55.541 54.840 0.063 0.000 0.893 1 L CB 0.433 42.522 42.059 0.049 0.000 1.138 1 L HN 0.486 nan 8.230 nan 0.000 0.491 2 Q N 3.746 123.600 119.800 0.090 0.000 2.456 2 Q HA 0.564 4.904 4.340 0.000 0.000 0.283 2 Q C -1.222 174.827 176.000 0.082 0.000 1.084 2 Q CA -1.078 54.770 55.803 0.074 0.000 0.801 2 Q CB 2.890 31.669 28.738 0.067 0.000 1.434 2 Q HN 0.505 nan 8.270 nan 0.000 0.419 3 R N 0.414 120.949 120.500 0.059 0.000 2.711 3 R HA 0.677 5.017 4.340 0.000 0.000 0.284 3 R C -0.696 175.631 176.300 0.045 0.000 0.968 3 R CA -0.628 55.504 56.100 0.053 0.000 0.924 3 R CB 2.181 32.499 30.300 0.030 0.000 1.162 3 R HN 0.562 nan 8.270 nan 0.000 0.465 4 T N 1.045 115.627 114.554 0.047 0.000 2.896 4 T HA 0.479 4.829 4.350 0.000 0.000 0.297 4 T C -1.576 173.174 174.700 0.082 0.000 1.108 4 T CA -0.675 61.455 62.100 0.050 0.000 1.004 4 T CB 1.610 70.475 68.868 -0.005 0.000 1.159 4 T HN 0.390 nan 8.240 nan 0.000 0.499 5 L N 3.934 125.232 121.223 0.125 0.000 2.296 5 L HA 0.817 5.157 4.340 0.000 0.000 0.286 5 L C -1.128 175.855 176.870 0.189 0.000 1.023 5 L CA -0.338 54.605 54.840 0.172 0.000 0.812 5 L CB 1.215 43.442 42.059 0.280 0.000 1.223 5 L HN 0.450 nan 8.230 nan 0.000 0.421 6 V N 6.178 126.185 119.914 0.154 0.000 2.555 6 V HA 0.471 4.591 4.120 0.000 0.000 0.302 6 V C -0.161 175.963 176.094 0.050 0.000 1.038 6 V CA -0.606 61.788 62.300 0.157 0.000 0.887 6 V CB 1.864 33.829 31.823 0.237 0.000 0.991 6 V HN 0.594 nan 8.190 nan 0.000 0.434 7 L N 5.125 126.373 121.223 0.042 0.000 2.307 7 L HA 0.570 4.910 4.340 0.000 0.000 0.284 7 L C -0.749 176.125 176.870 0.007 0.000 1.023 7 L CA -0.736 54.026 54.840 -0.130 0.000 0.810 7 L CB 1.770 43.625 42.059 -0.341 0.000 1.231 7 L HN 0.379 nan 8.230 nan 0.000 0.423 8 I N 3.156 123.742 120.570 0.026 0.000 2.312 8 I HA 0.265 4.435 4.170 0.000 0.000 0.291 8 I C 0.411 176.605 176.117 0.128 0.000 1.031 8 I CA -0.401 60.951 61.300 0.087 0.000 1.293 8 I CB 0.758 38.817 38.000 0.098 0.000 1.403 8 I HN 0.587 nan 8.210 nan 0.000 0.484 9 K N 7.423 127.891 120.400 0.112 0.000 2.107 9 K HA 0.269 4.589 4.320 0.000 0.000 0.251 9 K C -1.513 175.178 176.600 0.152 0.000 1.012 9 K CA -1.294 55.030 56.287 0.061 0.000 0.920 9 K CB 0.453 33.031 32.500 0.131 0.000 1.033 9 K HN 0.194 nan 8.250 nan 0.000 0.478 10 P HA -0.188 nan 4.420 nan 0.000 0.220 10 P C 0.409 177.886 177.300 0.294 0.000 1.148 10 P CA 1.218 64.369 63.100 0.085 0.000 0.803 10 P CB 0.064 31.627 31.700 -0.228 0.000 0.782 11 D N 0.115 120.759 120.400 0.407 0.000 2.182 11 D HA -0.172 4.468 4.640 0.000 0.000 0.201 11 D C 1.763 178.187 176.300 0.207 0.000 0.986 11 D CA 1.565 55.770 54.000 0.341 0.000 0.847 11 D CB -1.124 39.868 40.800 0.320 0.000 0.942 11 D HN 0.117 nan 8.370 nan 0.000 0.467 12 A N 0.187 123.109 122.820 0.169 0.000 1.908 12 A HA -0.100 4.220 4.320 0.000 0.000 0.218 12 A C 2.089 179.632 177.584 -0.067 0.000 1.181 12 A CA 1.174 53.211 52.037 -0.001 0.000 0.627 12 A CB -1.067 17.863 19.000 -0.116 0.000 0.818 12 A HN 0.227 nan 8.150 nan 0.000 0.445 13 F N -0.339 119.658 119.950 0.079 0.000 2.163 13 F HA -0.059 4.468 4.527 0.000 0.000 0.297 13 F C 2.490 178.332 175.800 0.071 0.000 1.094 13 F CA 1.360 59.408 58.000 0.080 0.000 1.290 13 F CB -0.228 38.829 39.000 0.094 0.000 1.017 13 F HN 0.174 nan 8.300 nan 0.000 0.483 14 E N 0.811 121.165 120.200 0.255 0.000 2.085 14 E HA -0.171 4.179 4.350 0.000 0.000 0.194 14 E C 1.812 178.477 176.600 0.108 0.000 0.994 14 E CA 1.181 57.680 56.400 0.165 0.000 0.801 14 E CB -0.099 29.696 29.700 0.158 0.000 0.743 14 E HN 0.375 nan 8.360 nan 0.000 0.453 15 R N -0.265 120.287 120.500 0.087 0.000 2.334 15 R HA 0.141 4.481 4.340 0.000 0.000 0.220 15 R C 0.283 176.596 176.300 0.022 0.000 0.917 15 R CA 0.252 56.381 56.100 0.048 0.000 1.073 15 R CB 0.317 30.641 30.300 0.039 0.000 1.056 15 R HN -0.091 nan 8.270 nan 0.000 0.506 16 S N 0.817 116.529 115.700 0.020 0.000 3.550 16 S HA -0.139 4.331 4.470 0.000 0.000 0.372 16 S C 0.362 174.935 174.600 -0.045 0.000 0.966 16 S CA 0.468 58.661 58.200 -0.012 0.000 1.229 16 S CB -1.124 62.081 63.200 0.009 0.000 0.917 16 S HN 0.421 nan 8.310 nan 0.000 0.496 17 L N -0.526 120.650 121.223 -0.079 0.000 3.014 17 L HA 0.180 4.520 4.340 0.000 0.000 0.263 17 L C 1.740 178.536 176.870 -0.123 0.000 1.207 17 L CA -0.126 54.670 54.840 -0.074 0.000 1.017 17 L CB 0.325 42.358 42.059 -0.042 0.000 1.360 17 L HN 0.319 nan 8.230 nan 0.000 0.560 18 V N 0.621 120.408 119.914 -0.212 0.000 2.261 18 V HA -0.302 3.818 4.120 0.000 0.000 0.246 18 V C 2.721 178.741 176.094 -0.123 0.000 1.047 18 V CA 2.244 64.381 62.300 -0.271 0.000 1.015 18 V CB -0.590 30.954 31.823 -0.464 0.000 0.642 18 V HN 0.570 nan 8.190 nan 0.000 0.446 19 A N 0.001 122.771 122.820 -0.084 0.000 1.933 19 A HA -0.259 4.061 4.320 0.000 0.000 0.218 19 A C 2.188 179.758 177.584 -0.023 0.000 1.175 19 A CA 2.060 54.075 52.037 -0.037 0.000 0.628 19 A CB -0.524 18.460 19.000 -0.027 0.000 0.814 19 A HN 0.619 nan 8.150 nan 0.000 0.444 20 E N 0.396 120.577 120.200 -0.032 0.000 2.058 20 E HA -0.171 4.179 4.350 0.000 0.000 0.194 20 E C 1.660 178.250 176.600 -0.017 0.000 0.997 20 E CA 1.727 58.114 56.400 -0.021 0.000 0.801 20 E CB -0.417 29.269 29.700 -0.023 0.000 0.746 20 E HN 0.632 nan 8.360 nan 0.000 0.450 21 I N -0.079 120.476 120.570 -0.024 0.000 2.142 21 I HA -0.272 3.898 4.170 0.000 0.000 0.240 21 I C 2.594 178.714 176.117 0.004 0.000 1.078 21 I CA 1.382 62.674 61.300 -0.013 0.000 1.343 21 I CB -0.278 37.713 38.000 -0.015 0.000 1.046 21 I HN 0.207 nan 8.210 nan 0.000 0.405 22 M N 0.226 119.840 119.600 0.024 0.000 2.213 22 M HA -0.127 4.353 4.480 0.000 0.000 0.263 22 M C 2.323 178.653 176.300 0.050 0.000 1.062 22 M CA 1.853 57.200 55.300 0.077 0.000 1.105 22 M CB -0.782 31.878 32.600 0.099 0.000 1.385 22 M HN 0.403 nan 8.290 nan 0.000 0.417 23 G N 0.156 108.970 108.800 0.023 0.000 2.418 23 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 23 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 23 G C 1.627 176.531 174.900 0.006 0.000 1.158 23 G CA 0.579 45.688 45.100 0.016 0.000 0.771 23 G HN 0.374 nan 8.290 nan 0.000 0.545 24 R N -0.272 120.225 120.500 -0.005 0.000 2.096 24 R HA 0.063 4.403 4.340 0.000 0.000 0.235 24 R C 2.526 178.814 176.300 -0.020 0.000 1.127 24 R CA 1.051 57.144 56.100 -0.012 0.000 0.968 24 R CB -0.296 29.994 30.300 -0.017 0.000 0.861 24 R HN 0.406 nan 8.270 nan 0.000 0.440 25 I N 0.079 120.613 120.570 -0.060 0.000 2.353 25 I HA -0.193 3.977 4.170 0.000 0.000 0.248 25 I C 2.453 178.552 176.117 -0.031 0.000 1.119 25 I CA 1.033 62.254 61.300 -0.132 0.000 1.417 25 I CB -0.212 37.507 38.000 -0.469 0.000 1.078 25 I HN 0.220 nan 8.210 nan 0.000 0.421 26 E N 1.329 121.530 120.200 0.001 0.000 2.077 26 E HA -0.232 4.119 4.350 0.000 0.000 0.193 26 E C 1.978 178.590 176.600 0.021 0.000 0.989 26 E CA 1.083 57.512 56.400 0.048 0.000 0.800 26 E CB 0.205 29.944 29.700 0.064 0.000 0.746 26 E HN 0.209 nan 8.360 nan 0.000 0.452 27 K N 0.546 120.952 120.400 0.010 0.000 2.283 27 K HA -0.108 4.212 4.320 0.000 0.000 0.202 27 K C 1.717 178.305 176.600 -0.019 0.000 1.048 27 K CA 0.688 56.973 56.287 -0.004 0.000 0.948 27 K CB -0.037 32.461 32.500 -0.003 0.000 0.742 27 K HN 0.040 nan 8.250 nan 0.000 0.458 28 K N 0.949 121.348 120.400 -0.002 0.000 2.458 28 K HA 0.012 4.332 4.320 0.000 0.000 0.194 28 K C 0.003 176.472 176.600 -0.219 0.000 1.024 28 K CA 0.116 56.380 56.287 -0.038 0.000 1.108 28 K CB -0.109 32.451 32.500 0.100 0.000 0.846 28 K HN 0.157 nan 8.250 nan 0.000 0.518 29 N N -0.610 117.992 118.700 -0.163 0.000 2.882 29 N HA -0.174 4.566 4.740 0.000 0.000 0.249 29 N C -1.145 174.167 175.510 -0.329 0.000 1.079 29 N CA -0.080 52.835 53.050 -0.225 0.000 0.800 29 N CB -0.915 37.420 38.487 -0.253 0.000 1.124 29 N HN 0.040 nan 8.380 nan 0.000 0.557 30 F N 1.362 121.284 119.950 -0.046 0.000 2.384 30 F HA 0.388 4.915 4.527 0.000 0.000 0.338 30 F C 0.965 176.821 175.800 0.093 0.000 1.103 30 F CA -0.100 57.889 58.000 -0.018 0.000 1.157 30 F CB 0.833 39.744 39.000 -0.149 0.000 1.167 30 F HN -0.257 nan 8.300 nan 0.000 0.529 31 K N 3.784 124.390 120.400 0.344 0.000 2.138 31 K HA 0.450 4.771 4.320 0.000 0.000 0.263 31 K C -0.402 176.379 176.600 0.302 0.000 0.965 31 K CA -0.517 55.925 56.287 0.257 0.000 0.868 31 K CB 1.923 34.504 32.500 0.134 0.000 1.083 31 K HN 0.567 nan 8.250 nan 0.000 0.443 32 I N 2.759 123.430 120.570 0.169 0.000 2.517 32 I HA -0.067 4.103 4.170 0.000 0.000 0.285 32 I C 1.350 177.427 176.117 -0.067 0.000 1.106 32 I CA -0.092 61.170 61.300 -0.062 0.000 1.402 32 I CB 0.682 38.629 38.000 -0.087 0.000 1.399 32 I HN 0.272 nan 8.210 nan 0.000 0.535 33 V N 4.454 124.285 119.914 -0.139 0.000 2.795 33 V HA 0.075 4.195 4.120 0.000 0.000 0.243 33 V C 0.561 176.551 176.094 -0.174 0.000 1.069 33 V CA 0.920 63.148 62.300 -0.120 0.000 1.089 33 V CB 0.369 32.124 31.823 -0.113 0.000 0.756 33 V HN 0.813 nan 8.190 nan 0.000 0.471 34 S N -0.349 115.175 115.700 -0.293 0.000 2.570 34 S HA 0.781 5.251 4.470 0.000 0.000 0.270 34 S C -0.851 173.625 174.600 -0.207 0.000 1.149 34 S CA -0.452 57.576 58.200 -0.287 0.000 0.837 34 S CB 2.719 65.542 63.200 -0.629 0.000 1.124 34 S HN 0.237 nan 8.310 nan 0.000 0.465 35 M N 1.636 121.309 119.600 0.121 0.000 2.373 35 M HA 0.454 4.934 4.480 0.000 0.000 0.290 35 M C -2.533 173.920 176.300 0.255 0.000 1.143 35 M CA -0.241 55.190 55.300 0.218 0.000 0.949 35 M CB 1.702 34.327 32.600 0.042 0.000 1.756 35 M HN 0.709 nan 8.290 nan 0.000 0.494 36 K N 3.197 123.723 120.400 0.210 0.000 2.422 36 K HA 0.539 4.859 4.320 0.000 0.000 0.251 36 K C -1.870 174.658 176.600 -0.119 0.000 0.933 36 K CA -0.628 55.602 56.287 -0.095 0.000 0.798 36 K CB 2.970 35.221 32.500 -0.415 0.000 1.238 36 K HN 0.572 nan 8.250 nan 0.000 0.428 37 F N 2.186 121.928 119.950 -0.346 0.000 2.427 37 F HA 0.458 4.985 4.527 0.000 0.000 0.346 37 F C -1.473 174.104 175.800 -0.372 0.000 1.120 37 F CA -0.620 57.252 58.000 -0.213 0.000 1.033 37 F CB 0.721 39.663 39.000 -0.097 0.000 1.126 37 F HN 0.459 nan 8.300 nan 0.000 0.462 38 W N 5.532 126.300 121.300 -0.886 0.000 2.362 38 W HA 0.336 4.996 4.660 0.000 0.000 0.316 38 W C 1.074 176.959 176.519 -1.057 0.000 1.024 38 W CA -0.617 56.306 57.345 -0.703 0.000 1.270 38 W CB 1.472 30.713 29.460 -0.364 0.000 1.273 38 W HN 0.649 nan 8.180 nan 0.000 0.424 39 S N 1.217 116.525 115.700 -0.653 0.000 2.400 39 S HA -0.149 4.321 4.470 0.000 0.000 0.232 39 S C 0.610 175.047 174.600 -0.272 0.000 1.025 39 S CA 0.963 58.904 58.200 -0.431 0.000 0.993 39 S CB 0.109 63.272 63.200 -0.062 0.000 0.808 39 S HN 0.486 nan 8.310 nan 0.000 0.478 40 K N 0.550 120.860 120.400 -0.151 0.000 2.651 40 K HA 0.538 4.858 4.320 0.000 0.000 0.259 40 K C -1.300 175.275 176.600 -0.042 0.000 1.017 40 K CA -0.381 55.839 56.287 -0.112 0.000 0.897 40 K CB 1.566 34.019 32.500 -0.078 0.000 1.262 40 K HN 0.229 nan 8.250 nan 0.000 0.460 41 A N 4.942 127.699 122.820 -0.106 0.000 2.477 41 A HA 0.343 4.663 4.320 0.000 0.000 0.246 41 A C -2.279 175.203 177.584 -0.171 0.000 1.078 41 A CA -0.897 51.027 52.037 -0.187 0.000 0.770 41 A CB -0.363 18.454 19.000 -0.306 0.000 1.011 41 A HN 0.468 nan 8.150 nan 0.000 0.494 42 P HA 0.035 nan 4.420 nan 0.000 0.264 42 P C 0.815 178.000 177.300 -0.192 0.000 1.183 42 P CA 0.040 63.044 63.100 -0.160 0.000 0.763 42 P CB 0.429 32.022 31.700 -0.178 0.000 0.807 43 R N 4.002 124.425 120.500 -0.129 0.000 2.120 43 R HA -0.167 4.173 4.340 0.000 0.000 0.234 43 R C 1.829 178.058 176.300 -0.119 0.000 1.123 43 R CA 1.665 57.697 56.100 -0.114 0.000 0.975 43 R CB -0.294 29.961 30.300 -0.076 0.000 0.866 43 R HN 0.579 nan 8.270 nan 0.000 0.446 44 N N 0.187 118.807 118.700 -0.132 0.000 2.270 44 N HA -0.164 4.576 4.740 0.000 0.000 0.181 44 N C 1.570 176.955 175.510 -0.210 0.000 1.016 44 N CA 0.809 53.784 53.050 -0.126 0.000 0.870 44 N CB -0.162 38.258 38.487 -0.111 0.000 0.979 44 N HN 0.137 nan 8.380 nan 0.000 0.431 45 L N 1.478 122.488 121.223 -0.355 0.000 2.017 45 L HA -0.040 4.300 4.340 0.000 0.000 0.208 45 L C 2.490 179.071 176.870 -0.482 0.000 1.073 45 L CA 0.981 55.438 54.840 -0.638 0.000 0.745 45 L CB -0.781 40.627 42.059 -1.085 0.000 0.894 45 L HN 0.125 nan 8.230 nan 0.000 0.432 46 I N -0.358 120.054 120.570 -0.263 0.000 2.163 46 I HA -0.277 3.893 4.170 0.000 0.000 0.243 46 I C 2.448 178.609 176.117 0.073 0.000 1.085 46 I CA 1.321 62.598 61.300 -0.038 0.000 1.347 46 I CB -1.151 36.831 38.000 -0.029 0.000 1.044 46 I HN 0.405 nan 8.210 nan 0.000 0.408 47 E N 0.149 120.378 120.200 0.048 0.000 2.110 47 E HA -0.242 4.108 4.350 0.000 0.000 0.193 47 E C 2.200 178.913 176.600 0.188 0.000 0.988 47 E CA 0.950 57.481 56.400 0.218 0.000 0.804 47 E CB -0.126 29.685 29.700 0.185 0.000 0.745 47 E HN 0.555 nan 8.360 nan 0.000 0.458 48 Q N -0.203 119.608 119.800 0.017 0.000 2.020 48 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 48 Q C 2.168 178.166 176.000 -0.003 0.000 0.982 48 Q CA 1.621 57.405 55.803 -0.032 0.000 0.838 48 Q CB -0.222 28.423 28.738 -0.156 0.000 0.899 48 Q HN 0.388 nan 8.270 nan 0.000 0.423 49 H N -0.629 118.353 119.070 -0.146 0.000 2.319 49 H HA -0.173 4.383 4.556 0.000 0.000 0.297 49 H C 0.527 175.773 175.328 -0.137 0.000 1.097 49 H CA 1.817 57.759 56.048 -0.178 0.000 1.285 49 H CB -0.065 29.570 29.762 -0.212 0.000 1.368 49 H HN 0.249 nan 8.280 nan 0.000 0.495 50 Y N 0.918 121.350 120.300 0.220 0.000 2.645 50 Y HA 0.073 4.624 4.550 0.000 0.000 0.307 50 Y C 1.794 177.944 175.900 0.416 0.000 1.151 50 Y CA -0.295 57.989 58.100 0.306 0.000 1.291 50 Y CB 0.172 38.799 38.460 0.278 0.000 1.135 50 Y HN 0.347 nan 8.280 nan 0.000 0.523 51 K N 0.060 120.647 120.400 0.312 0.000 2.113 51 K HA -0.261 4.059 4.320 0.000 0.000 0.208 51 K C 0.967 177.604 176.600 0.061 0.000 1.047 51 K CA 2.223 58.591 56.287 0.135 0.000 0.928 51 K CB -0.282 32.246 32.500 0.046 0.000 0.716 51 K HN 0.404 nan 8.250 nan 0.000 0.446 52 E N 0.262 120.540 120.200 0.129 0.000 2.338 52 E HA -0.115 4.235 4.350 0.000 0.000 0.197 52 E C 1.290 177.816 176.600 -0.124 0.000 1.007 52 E CA 0.735 57.120 56.400 -0.024 0.000 0.849 52 E CB -0.071 29.588 29.700 -0.069 0.000 0.774 52 E HN 0.574 nan 8.360 nan 0.000 0.506 53 H N -0.528 118.568 119.070 0.044 0.000 2.586 53 H HA 0.120 4.676 4.556 0.000 0.000 0.273 53 H C 1.939 177.065 175.328 -0.336 0.000 0.997 53 H CA 0.650 56.700 56.048 0.004 0.000 1.177 53 H CB 0.544 30.472 29.762 0.276 0.000 1.471 53 H HN 0.145 nan 8.280 nan 0.000 0.538 54 S N 0.614 115.976 115.700 -0.563 0.000 2.500 54 S HA -0.114 4.356 4.470 0.000 0.000 0.239 54 S C 1.348 175.538 174.600 -0.682 0.000 0.989 54 S CA 0.877 58.287 58.200 -1.317 0.000 0.951 54 S CB -0.078 62.526 63.200 -0.995 0.000 0.759 54 S HN 0.444 nan 8.310 nan 0.000 0.523 55 E N 0.478 120.455 120.200 -0.371 0.000 2.476 55 E HA 0.154 4.504 4.350 0.000 0.000 0.196 55 E C -0.146 176.341 176.600 -0.188 0.000 1.029 55 E CA -0.228 56.035 56.400 -0.227 0.000 0.896 55 E CB 0.270 29.875 29.700 -0.159 0.000 1.012 55 E HN 0.508 nan 8.360 nan 0.000 0.475 56 Q N 0.233 119.875 119.800 -0.263 0.000 2.306 56 Q HA 0.088 4.428 4.340 0.000 0.000 0.241 56 Q C 1.284 177.127 176.000 -0.261 0.000 0.948 56 Q CA 0.017 55.616 55.803 -0.340 0.000 0.886 56 Q CB 1.488 29.720 28.738 -0.843 0.000 1.227 56 Q HN 0.124 nan 8.270 nan 0.000 0.457 57 S N 0.678 116.295 115.700 -0.138 0.000 2.419 57 S HA -0.197 4.273 4.470 0.000 0.000 0.233 57 S C 1.590 176.208 174.600 0.030 0.000 1.016 57 S CA 1.570 59.761 58.200 -0.014 0.000 0.974 57 S CB -0.552 62.681 63.200 0.056 0.000 0.786 57 S HN 0.701 nan 8.310 nan 0.000 0.492 58 Y N -0.610 119.743 120.300 0.088 0.000 2.544 58 Y HA 0.363 4.913 4.550 0.000 0.000 0.286 58 Y C 1.838 177.779 175.900 0.069 0.000 1.141 58 Y CA -0.755 57.378 58.100 0.055 0.000 1.299 58 Y CB -0.885 37.589 38.460 0.023 0.000 1.030 58 Y HN 0.195 nan 8.280 nan 0.000 0.543 59 F N 2.440 122.213 119.950 -0.295 0.000 2.063 59 F HA -0.313 4.214 4.527 0.000 0.000 0.298 59 F C 1.936 177.718 175.800 -0.030 0.000 1.109 59 F CA 2.220 60.118 58.000 -0.170 0.000 1.212 59 F CB -0.344 38.544 39.000 -0.187 0.000 0.973 59 F HN 0.055 nan 8.300 nan 0.000 0.480 60 N N 0.572 119.278 118.700 0.011 0.000 2.120 60 N HA -0.180 4.560 4.740 0.000 0.000 0.188 60 N C 1.442 176.892 175.510 -0.100 0.000 1.024 60 N CA 1.647 54.653 53.050 -0.074 0.000 0.852 60 N CB -0.663 37.853 38.487 0.049 0.000 1.003 60 N HN 0.414 nan 8.380 nan 0.000 0.424 61 D N 0.654 121.040 120.400 -0.024 0.000 2.183 61 D HA -0.084 4.556 4.640 0.000 0.000 0.203 61 D C 2.053 178.361 176.300 0.013 0.000 0.969 61 D CA 0.199 54.202 54.000 0.006 0.000 0.842 61 D CB -0.154 40.667 40.800 0.035 0.000 0.957 61 D HN 0.120 nan 8.370 nan 0.000 0.484 62 L N 0.927 122.137 121.223 -0.022 0.000 2.012 62 L HA -0.166 4.175 4.340 0.000 0.000 0.210 62 L C 2.209 179.030 176.870 -0.080 0.000 1.073 62 L CA 1.653 56.472 54.840 -0.033 0.000 0.748 62 L CB -0.788 41.182 42.059 -0.149 0.000 0.891 62 L HN 0.034 nan 8.230 nan 0.000 0.431 63 C N -0.165 118.982 119.300 -0.255 0.000 2.432 63 C HA -0.130 4.330 4.460 0.000 0.000 0.277 63 C C 2.370 177.290 174.990 -0.116 0.000 1.249 63 C CA 0.673 59.550 59.018 -0.235 0.000 1.725 63 C CB -1.149 26.358 27.740 -0.388 0.000 2.028 63 C HN 0.587 nan 8.230 nan 0.000 0.477 64 D N 0.219 120.577 120.400 -0.070 0.000 2.106 64 D HA -0.173 4.467 4.640 0.000 0.000 0.191 64 D C 1.743 178.063 176.300 0.034 0.000 0.997 64 D CA 1.340 55.331 54.000 -0.015 0.000 0.834 64 D CB -0.665 40.142 40.800 0.013 0.000 0.956 64 D HN 0.592 nan 8.370 nan 0.000 0.448 65 F N 0.828 120.741 119.950 -0.062 0.000 2.095 65 F HA -0.233 4.294 4.527 0.000 0.000 0.298 65 F C 2.146 177.925 175.800 -0.033 0.000 1.104 65 F CA 1.219 59.195 58.000 -0.041 0.000 1.232 65 F CB -0.059 38.917 39.000 -0.040 0.000 0.987 65 F HN -0.169 nan 8.300 nan 0.000 0.475 66 M N -0.085 119.275 119.600 -0.401 0.000 2.549 66 M HA -0.074 4.406 4.480 0.000 0.000 0.260 66 M C 1.569 177.671 176.300 -0.331 0.000 1.076 66 M CA 0.685 55.693 55.300 -0.487 0.000 1.090 66 M CB -0.734 31.752 32.600 -0.189 0.000 1.418 66 M HN 0.194 nan 8.290 nan 0.000 0.486 67 V N -0.440 119.336 119.914 -0.230 0.000 3.528 67 V HA 0.003 4.123 4.120 0.000 0.000 0.294 67 V C 1.889 177.901 176.094 -0.136 0.000 1.404 67 V CA 0.892 63.093 62.300 -0.166 0.000 1.065 67 V CB 0.240 31.993 31.823 -0.117 0.000 0.904 67 V HN 0.502 nan 8.190 nan 0.000 0.435 68 S N -0.312 115.308 115.700 -0.135 0.000 2.561 68 S HA 0.321 4.791 4.470 0.000 0.000 0.225 68 S C 0.847 175.408 174.600 -0.065 0.000 0.977 68 S CA 0.655 58.822 58.200 -0.055 0.000 0.926 68 S CB 0.287 63.512 63.200 0.041 0.000 0.769 68 S HN 0.657 nan 8.310 nan 0.000 0.533 69 G N 0.342 109.060 108.800 -0.137 0.000 2.554 69 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 69 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 69 G C -3.598 171.135 174.900 -0.277 0.000 1.320 69 G CA -1.171 43.841 45.100 -0.147 0.000 0.800 69 G HN 0.095 nan 8.290 nan 0.000 0.481 70 P HA 0.560 nan 4.420 nan 0.000 0.274 70 P C -0.307 176.592 177.300 -0.668 0.000 1.246 70 P CA -0.368 62.280 63.100 -0.753 0.000 0.795 70 P CB 0.978 31.951 31.700 -1.211 0.000 1.006 71 I N -2.816 117.451 120.570 -0.504 0.000 3.095 71 I HA 0.615 4.786 4.170 0.000 0.000 0.310 71 I C -1.359 174.787 176.117 0.047 0.000 1.196 71 I CA -1.401 59.828 61.300 -0.118 0.000 0.985 71 I CB 2.308 40.178 38.000 -0.218 0.000 1.250 71 I HN 0.084 nan 8.210 nan 0.000 0.446 72 I N 2.883 123.584 120.570 0.220 0.000 2.436 72 I HA 0.363 4.533 4.170 0.000 0.000 0.289 72 I C -0.162 175.980 176.117 0.041 0.000 1.010 72 I CA -0.563 60.875 61.300 0.230 0.000 1.098 72 I CB 2.248 40.440 38.000 0.319 0.000 1.266 72 I HN 0.731 nan 8.210 nan 0.000 0.434 73 S N 7.051 122.785 115.700 0.056 0.000 2.462 73 S HA 0.808 5.278 4.470 0.000 0.000 0.294 73 S C -0.632 174.089 174.600 0.203 0.000 1.144 73 S CA -0.647 57.511 58.200 -0.070 0.000 1.088 73 S CB 1.319 64.361 63.200 -0.264 0.000 1.009 73 S HN 0.464 nan 8.310 nan 0.000 0.484 74 I N 2.062 122.679 120.570 0.078 0.000 2.582 74 I HA 0.400 4.570 4.170 0.000 0.000 0.292 74 I C -1.092 174.899 176.117 -0.211 0.000 1.066 74 I CA -1.226 60.004 61.300 -0.116 0.000 1.053 74 I CB 2.379 40.161 38.000 -0.362 0.000 1.241 74 I HN 0.380 nan 8.210 nan 0.000 0.421 75 V N 5.954 125.626 119.914 -0.404 0.000 2.347 75 V HA 0.370 4.490 4.120 0.000 0.000 0.280 75 V C -0.806 175.102 176.094 -0.309 0.000 1.021 75 V CA -0.485 61.619 62.300 -0.327 0.000 0.847 75 V CB 0.833 32.385 31.823 -0.452 0.000 0.990 75 V HN 0.451 nan 8.190 nan 0.000 0.444 76 Y N 2.669 122.934 120.300 -0.058 0.000 2.420 76 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 76 Y C 0.352 176.261 175.900 0.015 0.000 1.094 76 Y CA -0.519 57.570 58.100 -0.018 0.000 1.126 76 Y CB 1.952 40.377 38.460 -0.059 0.000 1.217 76 Y HN 0.607 nan 8.280 nan 0.000 0.462 77 E N 1.409 121.783 120.200 0.290 0.000 2.234 77 E HA 0.703 5.053 4.350 0.000 0.000 0.266 77 E C -0.909 175.908 176.600 0.360 0.000 0.877 77 E CA -0.617 55.921 56.400 0.231 0.000 0.758 77 E CB 1.725 31.502 29.700 0.129 0.000 1.170 77 E HN 0.863 nan 8.360 nan 0.000 0.415 78 G N 1.508 110.532 108.800 0.373 0.000 2.451 78 G HA2 0.181 4.141 3.960 0.000 0.000 0.292 78 G HA3 0.181 4.141 3.960 0.000 0.000 0.292 78 G C -1.011 174.052 174.900 0.272 0.000 1.427 78 G CA -0.780 44.515 45.100 0.325 0.000 0.792 78 G HN 0.373 nan 8.290 nan 0.000 0.498 79 T N 1.019 115.640 114.554 0.112 0.000 2.867 79 T HA 0.312 4.662 4.350 0.000 0.000 0.297 79 T C 0.678 175.494 174.700 0.193 0.000 0.989 79 T CA 1.736 63.896 62.100 0.099 0.000 1.159 79 T CB 0.617 69.493 68.868 0.014 0.000 0.928 79 T HN 1.025 nan 8.240 nan 0.000 0.538 80 D N 1.579 122.066 120.400 0.145 0.000 2.837 80 D HA -0.255 4.385 4.640 0.000 0.000 0.230 80 D C 1.219 177.615 176.300 0.159 0.000 1.152 80 D CA 0.839 54.915 54.000 0.128 0.000 0.736 80 D CB -1.053 39.810 40.800 0.105 0.000 1.084 80 D HN 0.693 nan 8.370 nan 0.000 0.429 81 A N -0.309 122.622 122.820 0.186 0.000 1.948 81 A HA -0.168 4.152 4.320 0.000 0.000 0.220 81 A C 2.419 179.904 177.584 -0.165 0.000 1.177 81 A CA 1.634 53.662 52.037 -0.014 0.000 0.636 81 A CB -0.446 18.558 19.000 0.008 0.000 0.815 81 A HN 0.557 nan 8.150 nan 0.000 0.449 82 I N -1.113 119.426 120.570 -0.051 0.000 2.113 82 I HA -0.225 3.945 4.170 0.000 0.000 0.238 82 I C 2.863 178.941 176.117 -0.065 0.000 1.070 82 I CA 1.628 62.894 61.300 -0.056 0.000 1.332 82 I CB -0.426 37.568 38.000 -0.009 0.000 1.044 82 I HN 0.404 nan 8.210 nan 0.000 0.402 83 S N 0.603 116.288 115.700 -0.026 0.000 2.356 83 S HA -0.178 4.292 4.470 0.000 0.000 0.223 83 S C 2.135 176.718 174.600 -0.030 0.000 1.032 83 S CA 1.351 59.541 58.200 -0.016 0.000 1.005 83 S CB -0.097 63.110 63.200 0.011 0.000 0.867 83 S HN 0.224 nan 8.310 nan 0.000 0.449 84 K N 0.785 121.176 120.400 -0.016 0.000 2.097 84 K HA 0.042 4.362 4.320 0.000 0.000 0.206 84 K C 2.064 178.604 176.600 -0.100 0.000 1.049 84 K CA 1.165 57.460 56.287 0.014 0.000 0.933 84 K CB -0.553 32.076 32.500 0.215 0.000 0.717 84 K HN 0.493 nan 8.250 nan 0.000 0.442 85 I N 0.601 121.008 120.570 -0.273 0.000 2.439 85 I HA -0.181 3.989 4.170 0.000 0.000 0.251 85 I C 2.595 178.612 176.117 -0.167 0.000 1.139 85 I CA 0.558 61.672 61.300 -0.310 0.000 1.438 85 I CB -0.127 37.589 38.000 -0.473 0.000 1.085 85 I HN 0.098 nan 8.210 nan 0.000 0.427 86 R N 0.995 121.419 120.500 -0.127 0.000 2.091 86 R HA -0.148 4.192 4.340 0.000 0.000 0.238 86 R C 2.366 178.633 176.300 -0.056 0.000 1.136 86 R CA 1.533 57.583 56.100 -0.083 0.000 0.959 86 R CB -0.366 29.898 30.300 -0.059 0.000 0.856 86 R HN 0.383 nan 8.270 nan 0.000 0.437 87 R N -0.023 120.451 120.500 -0.044 0.000 2.092 87 R HA -0.098 4.242 4.340 0.000 0.000 0.231 87 R C 2.253 178.539 176.300 -0.024 0.000 1.119 87 R CA 0.783 56.869 56.100 -0.023 0.000 0.970 87 R CB -0.326 29.971 30.300 -0.006 0.000 0.864 87 R HN 0.052 nan 8.270 nan 0.000 0.440 88 L N 1.587 122.787 121.223 -0.038 0.000 2.046 88 L HA -0.223 4.117 4.340 0.000 0.000 0.208 88 L C 2.548 179.394 176.870 -0.039 0.000 1.077 88 L CA 1.749 56.566 54.840 -0.038 0.000 0.747 88 L CB -0.878 41.145 42.059 -0.061 0.000 0.896 88 L HN 0.233 nan 8.230 nan 0.000 0.432 89 Q N -0.615 119.154 119.800 -0.051 0.000 2.061 89 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 89 Q C 1.304 177.293 176.000 -0.019 0.000 0.984 89 Q CA 1.328 57.110 55.803 -0.035 0.000 0.846 89 Q CB -0.211 28.500 28.738 -0.046 0.000 0.902 89 Q HN 0.555 nan 8.270 nan 0.000 0.421 90 G N 1.140 109.929 108.800 -0.019 0.000 2.578 90 G HA2 -0.377 3.583 3.960 0.000 0.000 0.275 90 G HA3 -0.377 3.583 3.960 0.000 0.000 0.275 90 G C -0.395 174.502 174.900 -0.004 0.000 1.271 90 G CA 0.249 45.343 45.100 -0.010 0.000 0.941 90 G HN 0.840 nan 8.290 nan 0.000 0.564 91 N N -1.662 117.036 118.700 -0.003 0.000 2.647 91 N HA 0.573 5.313 4.740 0.000 0.000 0.266 91 N C 1.081 176.587 175.510 -0.005 0.000 1.373 91 N CA -0.347 52.702 53.050 -0.003 0.000 0.807 91 N CB 0.813 39.298 38.487 -0.002 0.000 1.513 91 N HN 1.321 nan 8.380 nan 0.000 0.505 92 I N -2.290 118.275 120.570 -0.009 0.000 3.083 92 I HA 0.036 4.206 4.170 0.000 0.000 0.273 92 I C 0.562 176.673 176.117 -0.010 0.000 1.297 92 I CA 0.819 62.112 61.300 -0.011 0.000 1.452 92 I CB -0.342 37.647 38.000 -0.018 0.000 1.078 92 I HN 0.398 nan 8.210 nan 0.000 0.484 93 L N 1.059 122.277 121.223 -0.009 0.000 2.249 93 L HA 0.094 4.434 4.340 0.000 0.000 0.207 93 L C 0.947 177.813 176.870 -0.005 0.000 1.090 93 L CA 0.729 55.565 54.840 -0.007 0.000 0.802 93 L CB -0.175 41.881 42.059 -0.006 0.000 0.947 93 L HN 0.419 nan 8.230 nan 0.000 0.453 94 T N -1.822 112.730 114.554 -0.005 0.000 2.821 94 T HA 0.457 4.808 4.350 0.000 0.000 0.307 94 T C -2.592 172.105 174.700 -0.004 0.000 1.034 94 T CA -2.210 59.888 62.100 -0.004 0.000 0.953 94 T CB 1.214 70.080 68.868 -0.003 0.000 0.968 94 T HN -0.236 nan 8.240 nan 0.000 0.462 95 P HA 0.365 nan 4.420 nan 0.000 0.269 95 P C 1.289 178.587 177.300 -0.003 0.000 1.217 95 P CA 0.976 64.074 63.100 -0.004 0.000 0.783 95 P CB 0.307 32.005 31.700 -0.004 0.000 0.898 96 G N -0.041 108.757 108.800 -0.004 0.000 2.279 96 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 96 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 96 G C 0.399 175.296 174.900 -0.004 0.000 1.015 96 G CA 0.344 45.443 45.100 -0.003 0.000 0.621 96 G HN 0.861 nan 8.290 nan 0.000 0.506 97 T N -1.067 113.484 114.554 -0.005 0.000 2.897 97 T HA 0.745 5.095 4.350 0.000 0.000 0.278 97 T C 1.710 176.405 174.700 -0.008 0.000 0.981 97 T CA -0.122 61.974 62.100 -0.007 0.000 0.973 97 T CB 1.592 70.456 68.868 -0.008 0.000 1.092 97 T HN 0.214 nan 8.240 nan 0.000 0.543 98 I N 0.358 120.922 120.570 -0.010 0.000 2.142 98 I HA -0.140 4.030 4.170 0.000 0.000 0.240 98 I C 3.140 179.255 176.117 -0.002 0.000 1.078 98 I CA 1.338 62.633 61.300 -0.008 0.000 1.343 98 I CB -0.327 37.667 38.000 -0.010 0.000 1.046 98 I HN 0.647 nan 8.210 nan 0.000 0.405 99 R N 0.532 121.031 120.500 -0.001 0.000 2.092 99 R HA -0.074 4.266 4.340 0.000 0.000 0.231 99 R C 2.419 178.717 176.300 -0.003 0.000 1.119 99 R CA 1.328 57.429 56.100 0.001 0.000 0.970 99 R CB -0.695 29.607 30.300 0.003 0.000 0.864 99 R HN 0.453 nan 8.270 nan 0.000 0.440 100 G N 1.007 109.804 108.800 -0.004 0.000 2.432 100 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 100 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 100 G C 0.829 175.726 174.900 -0.005 0.000 1.135 100 G CA 0.971 46.067 45.100 -0.005 0.000 0.767 100 G HN 0.222 nan 8.290 nan 0.000 0.550 101 D N -0.230 120.168 120.400 -0.005 0.000 2.216 101 D HA 0.101 4.741 4.640 0.000 0.000 0.208 101 D C 2.394 178.692 176.300 -0.004 0.000 0.960 101 D CA 0.456 54.453 54.000 -0.005 0.000 0.861 101 D CB 0.223 41.020 40.800 -0.005 0.000 0.985 101 D HN 0.341 nan 8.370 nan 0.000 0.493 102 L N -0.606 120.615 121.223 -0.003 0.000 2.749 102 L HA 0.418 4.758 4.340 0.000 0.000 0.242 102 L C 0.656 177.526 176.870 -0.001 0.000 1.103 102 L CA -0.156 54.683 54.840 -0.002 0.000 0.906 102 L CB 0.625 42.684 42.059 -0.001 0.000 1.228 102 L HN -0.162 nan 8.230 nan 0.000 0.517 103 A N 0.171 122.990 122.820 -0.002 0.000 2.356 103 A HA 0.659 4.979 4.320 0.000 0.000 0.323 103 A C -0.462 177.113 177.584 -0.015 0.000 1.119 103 A CA -0.267 51.767 52.037 -0.006 0.000 0.790 103 A CB 1.247 20.247 19.000 -0.000 0.000 1.273 103 A HN 0.094 nan 8.150 nan 0.000 0.452 104 N N 0.163 118.848 118.700 -0.025 0.000 2.595 104 N HA 0.241 4.981 4.740 0.000 0.000 0.291 104 N C -1.711 173.772 175.510 -0.045 0.000 1.706 104 N CA -0.051 52.981 53.050 -0.030 0.000 0.867 104 N CB 0.497 38.970 38.487 -0.024 0.000 1.414 104 N HN 0.703 nan 8.380 nan 0.000 0.492 105 D N -0.810 119.555 120.400 -0.059 0.000 2.756 105 D HA 0.274 4.914 4.640 0.000 0.000 0.226 105 D C 0.389 176.632 176.300 -0.094 0.000 1.186 105 D CA -0.610 53.338 54.000 -0.086 0.000 0.845 105 D CB 1.574 42.300 40.800 -0.124 0.000 1.610 105 D HN 0.005 nan 8.370 nan 0.000 0.465 106 I N 2.145 122.651 120.570 -0.108 0.000 2.928 106 I HA 0.133 4.303 4.170 0.000 0.000 0.266 106 I C 1.746 177.763 176.117 -0.166 0.000 1.234 106 I CA 1.053 62.279 61.300 -0.122 0.000 1.483 106 I CB -0.008 37.920 38.000 -0.120 0.000 1.097 106 I HN 0.415 nan 8.210 nan 0.000 0.455 107 R N 0.290 120.673 120.500 -0.194 0.000 2.125 107 R HA 0.196 4.536 4.340 0.000 0.000 0.195 107 R C 0.304 176.418 176.300 -0.310 0.000 1.138 107 R CA -0.022 55.929 56.100 -0.249 0.000 1.123 107 R CB 0.079 30.201 30.300 -0.298 0.000 1.049 107 R HN 0.209 nan 8.270 nan 0.000 0.503 108 E N 2.586 122.524 120.200 -0.438 0.000 1.814 108 E HA 0.027 4.377 4.350 0.000 0.000 0.264 108 E C -0.838 175.699 176.600 -0.105 0.000 1.179 108 E CA -0.120 56.007 56.400 -0.456 0.000 0.972 108 E CB 0.467 29.852 29.700 -0.526 0.000 1.077 108 E HN 0.410 nan 8.360 nan 0.000 0.417 109 N N 3.469 122.183 118.700 0.023 0.000 2.351 109 N HA 0.103 4.843 4.740 0.000 0.000 0.254 109 N C 0.666 176.233 175.510 0.095 0.000 1.241 109 N CA -0.370 52.707 53.050 0.044 0.000 0.883 109 N CB 0.114 38.615 38.487 0.024 0.000 1.202 109 N HN 0.448 nan 8.380 nan 0.000 0.512 110 L N -1.823 119.490 121.223 0.150 0.000 4.081 110 L HA -0.270 4.070 4.340 0.000 0.000 0.374 110 L C 0.029 176.973 176.870 0.123 0.000 0.713 110 L CA 1.701 56.618 54.840 0.129 0.000 2.809 110 L CB -1.038 41.061 42.059 0.066 0.000 0.820 110 L HN 0.466 nan 8.230 nan 0.000 0.697 111 I N -1.419 119.227 120.570 0.125 0.000 2.827 111 I HA 0.484 4.654 4.170 0.000 0.000 0.298 111 I C -0.760 175.461 176.117 0.174 0.000 1.235 111 I CA -0.672 60.699 61.300 0.118 0.000 1.021 111 I CB 2.087 40.126 38.000 0.064 0.000 1.259 111 I HN 0.166 nan 8.210 nan 0.000 0.427 112 H N 6.048 125.169 119.070 0.085 0.000 2.524 112 H HA 0.878 5.434 4.556 0.000 0.000 0.353 112 H C -1.475 173.907 175.328 0.091 0.000 1.136 112 H CA -0.283 55.839 56.048 0.123 0.000 1.193 112 H CB 1.958 31.822 29.762 0.169 0.000 1.558 112 H HN 0.747 nan 8.280 nan 0.000 0.515 113 A N 3.267 125.684 122.820 -0.672 0.000 2.398 113 A HA 0.473 4.793 4.320 0.000 0.000 0.301 113 A C -0.583 176.668 177.584 -0.556 0.000 1.041 113 A CA -0.758 51.019 52.037 -0.432 0.000 0.711 113 A CB 1.214 20.097 19.000 -0.196 0.000 1.240 113 A HN 0.779 nan 8.150 nan 0.000 0.420 114 S N 1.126 116.710 115.700 -0.193 0.000 2.554 114 S HA 0.129 4.599 4.470 0.000 0.000 0.290 114 S C 0.633 175.206 174.600 -0.046 0.000 1.309 114 S CA 0.880 59.074 58.200 -0.010 0.000 1.047 114 S CB 0.402 63.654 63.200 0.086 0.000 0.828 114 S HN 0.830 nan 8.310 nan 0.000 0.509 115 D N -0.998 119.405 120.400 0.006 0.000 2.433 115 D HA 0.141 4.781 4.640 0.000 0.000 0.211 115 D C 0.275 176.586 176.300 0.018 0.000 1.114 115 D CA -0.112 53.891 54.000 0.005 0.000 0.837 115 D CB 0.033 40.848 40.800 0.025 0.000 0.984 115 D HN 0.418 nan 8.370 nan 0.000 0.505 116 S N -1.506 114.211 115.700 0.028 0.000 2.588 116 S HA 0.289 4.759 4.470 0.000 0.000 0.269 116 S C 0.514 175.134 174.600 0.033 0.000 1.157 116 S CA -0.795 57.422 58.200 0.028 0.000 0.824 116 S CB 1.631 64.848 63.200 0.029 0.000 1.126 116 S HN -0.131 nan 8.310 nan 0.000 0.464 117 E N 0.668 120.886 120.200 0.030 0.000 2.070 117 E HA -0.200 4.150 4.350 0.000 0.000 0.197 117 E C 0.745 177.368 176.600 0.039 0.000 1.004 117 E CA 1.864 58.284 56.400 0.034 0.000 0.805 117 E CB -0.225 29.493 29.700 0.029 0.000 0.744 117 E HN 0.628 nan 8.360 nan 0.000 0.451 118 D N 0.205 120.626 120.400 0.034 0.000 2.097 118 D HA -0.124 4.516 4.640 0.000 0.000 0.195 118 D C 2.275 178.601 176.300 0.043 0.000 0.989 118 D CA 1.719 55.739 54.000 0.034 0.000 0.827 118 D CB -0.375 40.441 40.800 0.026 0.000 0.966 118 D HN 0.141 nan 8.370 nan 0.000 0.456 119 S N 0.610 116.338 115.700 0.048 0.000 2.402 119 S HA -0.028 4.442 4.470 0.000 0.000 0.229 119 S C 2.147 176.800 174.600 0.088 0.000 1.021 119 S CA 1.067 59.303 58.200 0.061 0.000 0.974 119 S CB -0.264 62.977 63.200 0.068 0.000 0.800 119 S HN 0.248 nan 8.310 nan 0.000 0.484 120 A N 1.916 124.787 122.820 0.085 0.000 1.858 120 A HA 0.036 4.356 4.320 0.000 0.000 0.216 120 A C 2.441 180.089 177.584 0.107 0.000 1.190 120 A CA 1.750 53.849 52.037 0.102 0.000 0.617 120 A CB -1.287 17.756 19.000 0.072 0.000 0.827 120 A HN 0.425 nan 8.150 nan 0.000 0.443 121 V N 0.613 120.575 119.914 0.080 0.000 2.287 121 V HA -0.280 3.840 4.120 0.000 0.000 0.248 121 V C 2.444 178.590 176.094 0.088 0.000 1.053 121 V CA 2.572 64.917 62.300 0.076 0.000 1.027 121 V CB -0.839 31.016 31.823 0.055 0.000 0.646 121 V HN 0.663 nan 8.190 nan 0.000 0.447 122 D N -0.062 120.382 120.400 0.075 0.000 2.092 122 D HA -0.187 4.453 4.640 0.000 0.000 0.193 122 D C 2.221 178.581 176.300 0.100 0.000 0.994 122 D CA 1.749 55.788 54.000 0.064 0.000 0.828 122 D CB -0.118 40.704 40.800 0.037 0.000 0.963 122 D HN 0.579 nan 8.370 nan 0.000 0.450 123 E N -0.330 119.959 120.200 0.148 0.000 2.110 123 E HA -0.120 4.230 4.350 0.000 0.000 0.193 123 E C 2.433 179.273 176.600 0.399 0.000 0.988 123 E CA 0.585 57.154 56.400 0.281 0.000 0.804 123 E CB -0.024 29.878 29.700 0.337 0.000 0.745 123 E HN 0.408 nan 8.360 nan 0.000 0.458 124 I N 1.368 122.125 120.570 0.311 0.000 2.163 124 I HA -0.296 3.875 4.170 0.000 0.000 0.243 124 I C 2.696 179.018 176.117 0.342 0.000 1.085 124 I CA 1.411 62.924 61.300 0.354 0.000 1.347 124 I CB -0.491 37.630 38.000 0.202 0.000 1.044 124 I HN 0.140 nan 8.210 nan 0.000 0.408 125 S N 1.159 116.980 115.700 0.202 0.000 2.399 125 S HA -0.135 4.335 4.470 0.000 0.000 0.231 125 S C 1.971 176.620 174.600 0.081 0.000 1.022 125 S CA 0.916 59.199 58.200 0.137 0.000 0.983 125 S CB -0.830 62.418 63.200 0.079 0.000 0.803 125 S HN 0.416 nan 8.310 nan 0.000 0.480 126 I N -0.385 120.203 120.570 0.030 0.000 2.142 126 I HA -0.128 4.042 4.170 0.000 0.000 0.240 126 I C 2.369 178.312 176.117 -0.290 0.000 1.078 126 I CA 1.621 62.804 61.300 -0.194 0.000 1.343 126 I CB -0.370 37.430 38.000 -0.334 0.000 1.046 126 I HN 0.355 nan 8.210 nan 0.000 0.405 127 W N -0.428 120.897 121.300 0.042 0.000 2.640 127 W HA 0.069 4.729 4.660 0.000 0.000 0.268 127 W C 0.562 176.885 176.519 -0.327 0.000 1.263 127 W CA 0.007 57.288 57.345 -0.106 0.000 1.344 127 W CB 0.068 29.503 29.460 -0.041 0.000 1.093 127 W HN -0.120 nan 8.180 nan 0.000 0.603 128 F N -0.037 120.082 119.950 0.281 0.000 2.523 128 F HA 0.308 4.835 4.527 0.000 0.000 0.322 128 F C -1.862 174.007 175.800 0.115 0.000 1.361 128 F CA -2.110 56.005 58.000 0.192 0.000 1.151 128 F CB 0.625 39.724 39.000 0.166 0.000 1.391 128 F HN -0.283 nan 8.300 nan 0.000 0.566 129 P HA -0.166 nan 4.420 nan 0.000 0.216 129 P C 0.719 178.084 177.300 0.109 0.000 1.150 129 P CA 1.245 64.407 63.100 0.104 0.000 0.837 129 P CB 0.156 31.884 31.700 0.047 0.000 0.786 130 E N 0.000 120.274 120.200 0.123 0.000 2.725 130 E HA 0.000 4.350 4.350 0.000 0.000 0.291 130 E CA 0.000 56.464 56.400 0.106 0.000 0.976 130 E CB 0.000 29.755 29.700 0.092 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440