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 3elh_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.048 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.851 123.101 121.223 0.045 0.000 2.513 1 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 1 L C 0.273 177.181 176.870 0.063 0.000 1.187 1 L CA 0.810 55.685 54.840 0.058 0.000 0.895 1 L CB 0.598 42.684 42.059 0.045 0.000 1.147 1 L HN 0.300 nan 8.230 nan 0.000 0.483 2 Q N 4.546 124.397 119.800 0.085 0.000 2.458 2 Q HA 0.619 4.958 4.340 -0.000 0.000 0.282 2 Q C -1.027 175.018 176.000 0.075 0.000 1.106 2 Q CA -1.058 54.787 55.803 0.069 0.000 0.814 2 Q CB 2.437 31.211 28.738 0.060 0.000 1.425 2 Q HN 0.540 nan 8.270 nan 0.000 0.437 3 R N 0.086 120.618 120.500 0.053 0.000 2.670 3 R HA 0.651 4.991 4.340 -0.000 0.000 0.289 3 R C -0.937 175.388 176.300 0.042 0.000 0.965 3 R CA -0.424 55.706 56.100 0.049 0.000 0.899 3 R CB 2.328 32.645 30.300 0.029 0.000 1.173 3 R HN 0.498 nan 8.270 nan 0.000 0.456 4 T N 1.549 116.130 114.554 0.046 0.000 2.883 4 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 4 T C -1.704 173.051 174.700 0.092 0.000 1.117 4 T CA -0.667 61.462 62.100 0.048 0.000 1.006 4 T CB 1.426 70.287 68.868 -0.013 0.000 1.191 4 T HN 0.350 nan 8.240 nan 0.000 0.508 5 L N 3.654 124.953 121.223 0.127 0.000 2.296 5 L HA 0.839 5.179 4.340 -0.000 0.000 0.286 5 L C -1.200 175.782 176.870 0.186 0.000 1.023 5 L CA -0.371 54.582 54.840 0.188 0.000 0.812 5 L CB 1.352 43.590 42.059 0.300 0.000 1.223 5 L HN 0.460 nan 8.230 nan 0.000 0.421 6 V N 6.078 126.094 119.914 0.170 0.000 2.555 6 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 6 V C -0.301 175.833 176.094 0.066 0.000 1.038 6 V CA -0.604 61.791 62.300 0.159 0.000 0.887 6 V CB 1.929 33.901 31.823 0.250 0.000 0.991 6 V HN 0.582 nan 8.190 nan 0.000 0.434 7 L N 5.263 126.520 121.223 0.058 0.000 2.305 7 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 7 L C -0.648 176.232 176.870 0.017 0.000 1.013 7 L CA -0.656 54.123 54.840 -0.101 0.000 0.819 7 L CB 1.693 43.578 42.059 -0.290 0.000 1.227 7 L HN 0.399 nan 8.230 nan 0.000 0.417 8 I N 3.523 124.120 120.570 0.044 0.000 2.352 8 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 8 I C 0.477 176.682 176.117 0.147 0.000 1.036 8 I CA -0.198 61.164 61.300 0.102 0.000 1.336 8 I CB 0.761 38.823 38.000 0.103 0.000 1.407 8 I HN 0.589 nan 8.210 nan 0.000 0.497 9 K N 7.650 128.125 120.400 0.126 0.000 2.090 9 K HA 0.290 4.610 4.320 -0.000 0.000 0.250 9 K C -1.539 175.149 176.600 0.148 0.000 1.004 9 K CA -1.359 54.975 56.287 0.078 0.000 0.919 9 K CB 0.597 33.176 32.500 0.131 0.000 1.045 9 K HN 0.200 nan 8.250 nan 0.000 0.471 10 P HA -0.206 nan 4.420 nan 0.000 0.219 10 P C 0.431 177.844 177.300 0.188 0.000 1.146 10 P CA 1.274 64.365 63.100 -0.014 0.000 0.808 10 P CB 0.080 31.558 31.700 -0.371 0.000 0.779 11 D N -0.216 120.351 120.400 0.278 0.000 2.219 11 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 11 D C 1.744 178.162 176.300 0.196 0.000 0.970 11 D CA 1.340 55.521 54.000 0.302 0.000 0.851 11 D CB -1.024 39.991 40.800 0.359 0.000 0.943 11 D HN 0.113 nan 8.370 nan 0.000 0.488 12 A N 0.180 123.103 122.820 0.172 0.000 1.933 12 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 12 A C 2.047 179.624 177.584 -0.013 0.000 1.175 12 A CA 0.908 52.968 52.037 0.039 0.000 0.628 12 A CB -1.027 17.945 19.000 -0.046 0.000 0.814 12 A HN 0.192 nan 8.150 nan 0.000 0.444 13 F N -0.103 119.883 119.950 0.060 0.000 2.146 13 F HA -0.097 4.429 4.527 -0.000 0.000 0.298 13 F C 2.468 178.302 175.800 0.057 0.000 1.096 13 F CA 1.574 59.612 58.000 0.064 0.000 1.275 13 F CB -0.247 38.797 39.000 0.074 0.000 1.008 13 F HN 0.255 nan 8.300 nan 0.000 0.480 14 E N 0.771 121.118 120.200 0.245 0.000 2.110 14 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 14 E C 1.752 178.416 176.600 0.106 0.000 0.988 14 E CA 1.087 57.581 56.400 0.157 0.000 0.804 14 E CB -0.034 29.754 29.700 0.146 0.000 0.745 14 E HN 0.383 nan 8.360 nan 0.000 0.458 15 R N -0.281 120.273 120.500 0.090 0.000 2.334 15 R HA 0.142 4.482 4.340 -0.000 0.000 0.220 15 R C 0.354 176.672 176.300 0.029 0.000 0.917 15 R CA 0.305 56.437 56.100 0.053 0.000 1.073 15 R CB 0.368 30.696 30.300 0.047 0.000 1.056 15 R HN -0.073 nan 8.270 nan 0.000 0.506 16 S N 0.640 116.355 115.700 0.026 0.000 3.682 16 S HA -0.133 4.337 4.470 -0.000 0.000 0.354 16 S C 0.432 175.007 174.600 -0.042 0.000 1.034 16 S CA 0.451 58.645 58.200 -0.009 0.000 1.084 16 S CB -1.219 61.985 63.200 0.007 0.000 0.903 16 S HN 0.415 nan 8.310 nan 0.000 0.470 17 L N -0.353 120.833 121.223 -0.062 0.000 2.769 17 L HA 0.164 4.503 4.340 -0.000 0.000 0.240 17 L C 1.834 178.638 176.870 -0.110 0.000 1.163 17 L CA -0.092 54.711 54.840 -0.063 0.000 0.962 17 L CB 0.167 42.208 42.059 -0.030 0.000 1.258 17 L HN 0.303 nan 8.230 nan 0.000 0.513 18 V N 0.580 120.374 119.914 -0.200 0.000 2.261 18 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 18 V C 2.700 178.716 176.094 -0.129 0.000 1.047 18 V CA 2.215 64.356 62.300 -0.264 0.000 1.015 18 V CB -0.610 30.925 31.823 -0.480 0.000 0.642 18 V HN 0.571 nan 8.190 nan 0.000 0.446 19 A N -0.091 122.672 122.820 -0.094 0.000 1.969 19 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 19 A C 2.172 179.739 177.584 -0.028 0.000 1.169 19 A CA 1.780 53.789 52.037 -0.046 0.000 0.635 19 A CB -0.472 18.506 19.000 -0.036 0.000 0.810 19 A HN 0.597 nan 8.150 nan 0.000 0.445 20 E N 0.414 120.594 120.200 -0.034 0.000 2.110 20 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 20 E C 1.603 178.193 176.600 -0.017 0.000 0.988 20 E CA 1.618 58.005 56.400 -0.022 0.000 0.804 20 E CB -0.350 29.336 29.700 -0.022 0.000 0.745 20 E HN 0.653 nan 8.360 nan 0.000 0.458 21 I N -0.347 120.210 120.570 -0.022 0.000 2.277 21 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 21 I C 2.426 178.545 176.117 0.003 0.000 1.094 21 I CA 0.933 62.225 61.300 -0.013 0.000 1.393 21 I CB -0.206 37.785 38.000 -0.015 0.000 1.078 21 I HN 0.167 nan 8.210 nan 0.000 0.417 22 M N 0.332 119.946 119.600 0.024 0.000 2.159 22 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 22 M C 2.353 178.684 176.300 0.052 0.000 1.063 22 M CA 1.846 57.193 55.300 0.079 0.000 1.110 22 M CB -0.840 31.822 32.600 0.103 0.000 1.374 22 M HN 0.364 nan 8.290 nan 0.000 0.411 23 G N 0.472 109.286 108.800 0.024 0.000 2.442 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 23 G C 1.665 176.570 174.900 0.007 0.000 1.141 23 G CA 0.696 45.806 45.100 0.017 0.000 0.763 23 G HN 0.401 nan 8.290 nan 0.000 0.554 24 R N -0.330 120.167 120.500 -0.004 0.000 2.115 24 R HA 0.118 4.458 4.340 -0.000 0.000 0.230 24 R C 2.512 178.803 176.300 -0.016 0.000 1.111 24 R CA 0.855 56.949 56.100 -0.010 0.000 0.976 24 R CB -0.262 30.029 30.300 -0.016 0.000 0.870 24 R HN 0.400 nan 8.270 nan 0.000 0.445 25 I N 0.245 120.783 120.570 -0.054 0.000 2.286 25 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 25 I C 2.490 178.603 176.117 -0.007 0.000 1.104 25 I CA 1.050 62.279 61.300 -0.120 0.000 1.397 25 I CB -0.239 37.484 38.000 -0.461 0.000 1.072 25 I HN 0.214 nan 8.210 nan 0.000 0.417 26 E N 1.674 121.888 120.200 0.023 0.000 2.070 26 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 26 E C 2.048 178.664 176.600 0.027 0.000 1.004 26 E CA 1.537 57.976 56.400 0.064 0.000 0.805 26 E CB 0.080 29.823 29.700 0.071 0.000 0.744 26 E HN 0.358 nan 8.360 nan 0.000 0.451 27 K N 0.147 120.554 120.400 0.013 0.000 2.362 27 K HA -0.122 4.198 4.320 -0.000 0.000 0.200 27 K C 1.831 178.417 176.600 -0.023 0.000 1.046 27 K CA 0.762 57.046 56.287 -0.005 0.000 0.952 27 K CB 0.007 32.505 32.500 -0.003 0.000 0.753 27 K HN -0.044 nan 8.250 nan 0.000 0.466 28 K N 0.941 121.335 120.400 -0.010 0.000 2.476 28 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 28 K C -0.128 176.322 176.600 -0.249 0.000 1.025 28 K CA 0.147 56.401 56.287 -0.056 0.000 1.138 28 K CB -0.085 32.464 32.500 0.082 0.000 0.860 28 K HN 0.141 nan 8.250 nan 0.000 0.515 29 N N -0.463 118.130 118.700 -0.179 0.000 2.829 29 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 29 N C -1.142 174.166 175.510 -0.337 0.000 1.090 29 N CA -0.057 52.853 53.050 -0.233 0.000 0.781 29 N CB -0.881 37.455 38.487 -0.252 0.000 1.124 29 N HN 0.051 nan 8.380 nan 0.000 0.559 30 F N 1.322 121.255 119.950 -0.028 0.000 2.384 30 F HA 0.401 4.928 4.527 -0.000 0.000 0.338 30 F C 1.000 176.871 175.800 0.118 0.000 1.103 30 F CA -0.074 57.931 58.000 0.008 0.000 1.157 30 F CB 0.839 39.777 39.000 -0.103 0.000 1.167 30 F HN -0.249 nan 8.300 nan 0.000 0.529 31 K N 3.377 123.985 120.400 0.347 0.000 2.156 31 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 31 K C -0.607 176.149 176.600 0.260 0.000 0.955 31 K CA -0.662 55.776 56.287 0.251 0.000 0.855 31 K CB 2.317 34.891 32.500 0.123 0.000 1.101 31 K HN 0.555 nan 8.250 nan 0.000 0.434 32 I N 2.301 122.938 120.570 0.112 0.000 2.379 32 I HA -0.046 4.124 4.170 -0.000 0.000 0.290 32 I C 1.383 177.444 176.117 -0.093 0.000 1.063 32 I CA -0.135 61.099 61.300 -0.110 0.000 1.351 32 I CB 0.800 38.721 38.000 -0.131 0.000 1.410 32 I HN 0.282 nan 8.210 nan 0.000 0.505 33 V N 4.406 124.230 119.914 -0.151 0.000 2.575 33 V HA 0.067 4.187 4.120 -0.000 0.000 0.242 33 V C 0.698 176.673 176.094 -0.198 0.000 1.045 33 V CA 1.100 63.319 62.300 -0.133 0.000 1.065 33 V CB 0.413 32.164 31.823 -0.121 0.000 0.717 33 V HN 0.743 nan 8.190 nan 0.000 0.467 34 S N -0.296 115.206 115.700 -0.330 0.000 2.541 34 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 34 S C -0.868 173.574 174.600 -0.265 0.000 1.133 34 S CA -0.391 57.584 58.200 -0.375 0.000 0.876 34 S CB 2.527 65.242 63.200 -0.808 0.000 1.105 34 S HN 0.291 nan 8.310 nan 0.000 0.470 35 M N 2.473 122.114 119.600 0.068 0.000 2.322 35 M HA 0.510 4.990 4.480 -0.000 0.000 0.285 35 M C -2.373 174.091 176.300 0.274 0.000 1.119 35 M CA -0.326 55.103 55.300 0.215 0.000 0.953 35 M CB 1.565 34.193 32.600 0.047 0.000 1.701 35 M HN 0.577 nan 8.290 nan 0.000 0.479 36 K N 3.442 123.985 120.400 0.239 0.000 2.371 36 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 36 K C -1.797 174.749 176.600 -0.091 0.000 0.934 36 K CA -0.596 55.648 56.287 -0.071 0.000 0.798 36 K CB 2.887 35.157 32.500 -0.383 0.000 1.204 36 K HN 0.586 nan 8.250 nan 0.000 0.427 37 F N 2.139 121.902 119.950 -0.311 0.000 2.436 37 F HA 0.511 5.038 4.527 -0.000 0.000 0.340 37 F C -1.499 174.072 175.800 -0.382 0.000 1.113 37 F CA -0.566 57.322 58.000 -0.187 0.000 1.022 37 F CB 0.789 39.753 39.000 -0.060 0.000 1.128 37 F HN 0.466 nan 8.300 nan 0.000 0.466 38 W N 5.212 125.986 121.300 -0.877 0.000 2.475 38 W HA 0.351 5.011 4.660 -0.000 0.000 0.320 38 W C 0.974 176.833 176.519 -1.101 0.000 1.022 38 W CA -0.596 56.313 57.345 -0.725 0.000 1.240 38 W CB 1.568 30.799 29.460 -0.383 0.000 1.328 38 W HN 0.638 nan 8.180 nan 0.000 0.439 39 S N 1.321 116.660 115.700 -0.602 0.000 2.382 39 S HA -0.111 4.358 4.470 -0.000 0.000 0.228 39 S C 0.588 175.026 174.600 -0.269 0.000 1.027 39 S CA 0.927 58.889 58.200 -0.397 0.000 0.991 39 S CB 0.103 63.272 63.200 -0.051 0.000 0.823 39 S HN 0.473 nan 8.310 nan 0.000 0.469 40 K N 0.681 120.994 120.400 -0.145 0.000 2.615 40 K HA 0.585 4.904 4.320 -0.000 0.000 0.249 40 K C -1.238 175.325 176.600 -0.062 0.000 0.977 40 K CA -0.481 55.732 56.287 -0.122 0.000 0.833 40 K CB 1.724 34.171 32.500 -0.088 0.000 1.208 40 K HN 0.259 nan 8.250 nan 0.000 0.443 41 A N 4.921 127.652 122.820 -0.147 0.000 2.477 41 A HA 0.338 4.658 4.320 -0.000 0.000 0.246 41 A C -2.289 175.172 177.584 -0.204 0.000 1.078 41 A CA -1.018 50.865 52.037 -0.257 0.000 0.770 41 A CB -0.338 18.435 19.000 -0.379 0.000 1.011 41 A HN 0.482 nan 8.150 nan 0.000 0.494 42 P HA 0.047 nan 4.420 nan 0.000 0.261 42 P C 0.847 178.032 177.300 -0.193 0.000 1.183 42 P CA 0.029 63.029 63.100 -0.166 0.000 0.761 42 P CB 0.422 32.020 31.700 -0.169 0.000 0.785 43 R N 4.544 124.967 120.500 -0.129 0.000 2.117 43 R HA -0.252 4.088 4.340 -0.000 0.000 0.243 43 R C 1.978 178.209 176.300 -0.115 0.000 1.143 43 R CA 1.740 57.774 56.100 -0.111 0.000 0.968 43 R CB -0.397 29.859 30.300 -0.074 0.000 0.863 43 R HN 0.549 nan 8.270 nan 0.000 0.444 44 N N 0.279 118.906 118.700 -0.122 0.000 2.061 44 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 44 N C 1.559 176.950 175.510 -0.198 0.000 1.030 44 N CA 1.450 54.426 53.050 -0.122 0.000 0.856 44 N CB -0.010 38.407 38.487 -0.118 0.000 1.023 44 N HN 0.124 nan 8.380 nan 0.000 0.424 45 L N 1.636 122.651 121.223 -0.346 0.000 2.042 45 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 45 L C 2.388 178.976 176.870 -0.469 0.000 1.076 45 L CA 0.962 55.430 54.840 -0.621 0.000 0.749 45 L CB -0.948 40.464 42.059 -1.078 0.000 0.893 45 L HN 0.298 nan 8.230 nan 0.000 0.432 46 I N -0.513 119.918 120.570 -0.233 0.000 2.286 46 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 46 I C 2.427 178.612 176.117 0.113 0.000 1.115 46 I CA 1.232 62.535 61.300 0.006 0.000 1.392 46 I CB -1.021 36.976 38.000 -0.005 0.000 1.065 46 I HN 0.417 nan 8.210 nan 0.000 0.418 47 E N 0.265 120.499 120.200 0.058 0.000 2.072 47 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 47 E C 2.217 178.941 176.600 0.207 0.000 0.985 47 E CA 0.878 57.408 56.400 0.217 0.000 0.801 47 E CB -0.051 29.765 29.700 0.194 0.000 0.750 47 E HN 0.541 nan 8.360 nan 0.000 0.452 48 Q N -0.188 119.632 119.800 0.034 0.000 2.002 48 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 48 Q C 2.171 178.177 176.000 0.009 0.000 0.988 48 Q CA 1.848 57.640 55.803 -0.018 0.000 0.843 48 Q CB -0.343 28.310 28.738 -0.141 0.000 0.908 48 Q HN 0.386 nan 8.270 nan 0.000 0.420 49 H N -0.594 118.392 119.070 -0.141 0.000 2.325 49 H HA -0.209 4.347 4.556 -0.000 0.000 0.293 49 H C 0.574 175.803 175.328 -0.165 0.000 1.106 49 H CA 1.953 57.900 56.048 -0.167 0.000 1.247 49 H CB -0.081 29.587 29.762 -0.156 0.000 1.359 49 H HN 0.286 nan 8.280 nan 0.000 0.488 50 Y N 0.921 121.362 120.300 0.235 0.000 2.683 50 Y HA 0.080 4.629 4.550 -0.000 0.000 0.297 50 Y C 1.802 177.964 175.900 0.437 0.000 1.147 50 Y CA -0.227 58.072 58.100 0.330 0.000 1.274 50 Y CB 0.165 38.800 38.460 0.292 0.000 1.143 50 Y HN 0.346 nan 8.280 nan 0.000 0.527 51 K N -0.190 120.406 120.400 0.325 0.000 2.059 51 K HA -0.292 4.028 4.320 -0.000 0.000 0.212 51 K C 1.278 177.939 176.600 0.103 0.000 1.050 51 K CA 2.256 58.646 56.287 0.172 0.000 0.927 51 K CB -0.281 32.253 32.500 0.057 0.000 0.714 51 K HN 0.244 nan 8.250 nan 0.000 0.447 52 E N 0.347 120.621 120.200 0.124 0.000 2.219 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 52 E C 1.366 177.897 176.600 -0.115 0.000 0.998 52 E CA 1.185 57.564 56.400 -0.036 0.000 0.818 52 E CB -0.019 29.614 29.700 -0.112 0.000 0.741 52 E HN 0.513 nan 8.360 nan 0.000 0.477 53 H N -1.371 117.780 119.070 0.134 0.000 2.529 53 H HA 0.141 4.697 4.556 -0.000 0.000 0.277 53 H C 1.766 177.003 175.328 -0.152 0.000 1.004 53 H CA 0.697 56.810 56.048 0.109 0.000 1.167 53 H CB 0.423 30.412 29.762 0.379 0.000 1.445 53 H HN 0.168 nan 8.280 nan 0.000 0.554 54 S N 0.747 116.206 115.700 -0.402 0.000 2.440 54 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 54 S C 1.595 175.804 174.600 -0.651 0.000 1.010 54 S CA 1.198 58.697 58.200 -1.168 0.000 0.972 54 S CB 0.070 62.788 63.200 -0.803 0.000 0.774 54 S HN 0.238 nan 8.310 nan 0.000 0.501 55 E N 0.520 120.518 120.200 -0.337 0.000 2.452 55 E HA 0.232 4.582 4.350 -0.000 0.000 0.197 55 E C 0.413 176.902 176.600 -0.184 0.000 1.022 55 E CA 0.030 56.300 56.400 -0.217 0.000 0.890 55 E CB 0.042 29.648 29.700 -0.156 0.000 0.918 55 E HN 0.468 nan 8.360 nan 0.000 0.496 56 Q N -0.025 119.634 119.800 -0.234 0.000 2.474 56 Q HA 0.026 4.365 4.340 -0.000 0.000 0.256 56 Q C 1.397 177.210 176.000 -0.312 0.000 1.048 56 Q CA 0.457 56.046 55.803 -0.358 0.000 0.922 56 Q CB 0.905 29.169 28.738 -0.790 0.000 1.288 56 Q HN 0.207 nan 8.270 nan 0.000 0.484 57 S N 0.573 116.121 115.700 -0.255 0.000 2.428 57 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 57 S C 1.487 176.073 174.600 -0.024 0.000 1.014 57 S CA 1.336 59.486 58.200 -0.083 0.000 0.957 57 S CB -0.415 62.787 63.200 0.003 0.000 0.784 57 S HN 0.661 nan 8.310 nan 0.000 0.499 58 Y N -0.799 119.551 120.300 0.083 0.000 2.511 58 Y HA 0.405 4.955 4.550 -0.000 0.000 0.279 58 Y C 1.709 177.633 175.900 0.040 0.000 1.157 58 Y CA -1.083 57.040 58.100 0.039 0.000 1.300 58 Y CB -0.996 37.464 38.460 -0.000 0.000 1.052 58 Y HN 0.213 nan 8.280 nan 0.000 0.529 59 F N 2.472 122.335 119.950 -0.144 0.000 2.063 59 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 59 F C 1.800 177.604 175.800 0.007 0.000 1.109 59 F CA 2.226 60.194 58.000 -0.054 0.000 1.212 59 F CB -0.275 38.671 39.000 -0.090 0.000 0.973 59 F HN 0.062 nan 8.300 nan 0.000 0.480 60 N N 0.592 119.308 118.700 0.027 0.000 2.106 60 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 60 N C 1.446 176.906 175.510 -0.083 0.000 1.029 60 N CA 1.665 54.681 53.050 -0.056 0.000 0.848 60 N CB -0.809 37.712 38.487 0.058 0.000 1.007 60 N HN 0.358 nan 8.380 nan 0.000 0.423 61 D N 0.536 120.928 120.400 -0.014 0.000 2.144 61 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 61 D C 1.600 177.894 176.300 -0.010 0.000 0.984 61 D CA 0.542 54.542 54.000 -0.000 0.000 0.834 61 D CB -0.456 40.359 40.800 0.024 0.000 0.955 61 D HN 0.380 nan 8.370 nan 0.000 0.465 62 N N 0.209 118.881 118.700 -0.046 0.000 2.142 62 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 62 N C 1.728 177.161 175.510 -0.129 0.000 1.023 62 N CA 0.942 53.941 53.050 -0.086 0.000 0.852 62 N CB -0.037 38.331 38.487 -0.199 0.000 0.998 62 N HN 0.109 nan 8.380 nan 0.000 0.424 63 C N 1.130 120.261 119.300 -0.282 0.000 2.413 63 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 63 C C 2.256 177.166 174.990 -0.133 0.000 1.248 63 C CA 0.484 59.342 59.018 -0.266 0.000 1.742 63 C CB -1.080 26.410 27.740 -0.417 0.000 2.017 63 C HN 0.523 nan 8.230 nan 0.000 0.481 64 D N -0.182 120.168 120.400 -0.082 0.000 2.104 64 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 64 D C 1.761 178.063 176.300 0.004 0.000 0.994 64 D CA 1.315 55.296 54.000 -0.031 0.000 0.830 64 D CB -0.601 40.200 40.800 0.001 0.000 0.959 64 D HN 0.601 nan 8.370 nan 0.000 0.452 65 F N 0.851 120.747 119.950 -0.090 0.000 2.171 65 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 65 F C 2.101 177.862 175.800 -0.066 0.000 1.090 65 F CA 0.990 58.947 58.000 -0.070 0.000 1.293 65 F CB -0.021 38.935 39.000 -0.073 0.000 1.013 65 F HN -0.193 nan 8.300 nan 0.000 0.486 66 M N -0.253 119.146 119.600 -0.336 0.000 2.549 66 M HA -0.040 4.439 4.480 -0.000 0.000 0.260 66 M C 1.580 177.684 176.300 -0.326 0.000 1.076 66 M CA 0.659 55.723 55.300 -0.393 0.000 1.090 66 M CB -0.750 31.770 32.600 -0.133 0.000 1.418 66 M HN 0.216 nan 8.290 nan 0.000 0.486 67 V N -0.193 119.567 119.914 -0.256 0.000 3.346 67 V HA 0.064 4.184 4.120 -0.000 0.000 0.309 67 V C 1.553 177.542 176.094 -0.175 0.000 1.457 67 V CA 0.716 62.898 62.300 -0.198 0.000 1.069 67 V CB 0.059 31.798 31.823 -0.139 0.000 0.944 67 V HN 0.500 nan 8.190 nan 0.000 0.449 68 S N -0.645 114.933 115.700 -0.202 0.000 2.603 68 S HA 0.472 4.942 4.470 -0.000 0.000 0.220 68 S C 0.801 175.323 174.600 -0.129 0.000 0.967 68 S CA 0.447 58.574 58.200 -0.120 0.000 0.920 68 S CB 0.375 63.550 63.200 -0.042 0.000 0.773 68 S HN 0.842 nan 8.310 nan 0.000 0.529 69 G N 0.514 109.192 108.800 -0.204 0.000 2.488 69 G HA2 0.551 4.511 3.960 -0.000 0.000 0.301 69 G HA3 0.551 4.511 3.960 -0.000 0.000 0.301 69 G C -3.577 171.120 174.900 -0.339 0.000 1.339 69 G CA -1.190 43.784 45.100 -0.209 0.000 0.803 69 G HN 0.067 nan 8.290 nan 0.000 0.482 70 P HA 0.560 nan 4.420 nan 0.000 0.273 70 P C -0.465 176.337 177.300 -0.829 0.000 1.250 70 P CA -0.189 62.410 63.100 -0.836 0.000 0.793 70 P CB 0.888 31.854 31.700 -1.223 0.000 1.011 71 I N 0.246 120.423 120.570 -0.655 0.000 2.827 71 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 71 I C -0.722 175.419 176.117 0.039 0.000 1.235 71 I CA -0.779 60.400 61.300 -0.202 0.000 1.021 71 I CB 2.150 39.995 38.000 -0.258 0.000 1.259 71 I HN 0.121 nan 8.210 nan 0.000 0.427 72 I N 3.626 124.337 120.570 0.235 0.000 2.406 72 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 72 I C -0.209 175.939 176.117 0.053 0.000 0.999 72 I CA -0.464 60.982 61.300 0.244 0.000 1.124 72 I CB 2.114 40.312 38.000 0.331 0.000 1.289 72 I HN 0.506 nan 8.210 nan 0.000 0.441 73 S N 7.276 123.010 115.700 0.057 0.000 2.437 73 S HA 0.795 5.265 4.470 -0.000 0.000 0.305 73 S C -0.726 174.014 174.600 0.233 0.000 1.109 73 S CA -0.635 57.525 58.200 -0.066 0.000 1.099 73 S CB 1.102 64.104 63.200 -0.331 0.000 1.004 73 S HN 0.472 nan 8.310 nan 0.000 0.475 74 I N 2.392 123.039 120.570 0.130 0.000 2.582 74 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 74 I C -0.972 175.062 176.117 -0.138 0.000 1.066 74 I CA -1.308 59.963 61.300 -0.048 0.000 1.053 74 I CB 2.344 40.146 38.000 -0.330 0.000 1.241 74 I HN 0.369 nan 8.210 nan 0.000 0.421 75 V N 5.905 125.605 119.914 -0.356 0.000 2.350 75 V HA 0.332 4.452 4.120 -0.000 0.000 0.276 75 V C -0.752 175.166 176.094 -0.293 0.000 1.028 75 V CA -0.428 61.695 62.300 -0.294 0.000 0.860 75 V CB 0.789 32.354 31.823 -0.430 0.000 0.990 75 V HN 0.441 nan 8.190 nan 0.000 0.453 76 Y N 2.900 123.168 120.300 -0.053 0.000 2.361 76 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 76 Y C 0.399 176.304 175.900 0.008 0.000 1.101 76 Y CA -0.386 57.701 58.100 -0.021 0.000 1.137 76 Y CB 1.785 40.209 38.460 -0.061 0.000 1.207 76 Y HN 0.605 nan 8.280 nan 0.000 0.463 77 E N 1.404 121.767 120.200 0.271 0.000 2.266 77 E HA 0.722 5.072 4.350 -0.000 0.000 0.268 77 E C -0.752 176.055 176.600 0.344 0.000 0.879 77 E CA -0.639 55.892 56.400 0.219 0.000 0.762 77 E CB 1.850 31.621 29.700 0.119 0.000 1.199 77 E HN 0.865 nan 8.360 nan 0.000 0.422 78 G N 1.285 110.282 108.800 0.329 0.000 2.316 78 G HA2 0.087 4.047 3.960 -0.000 0.000 0.296 78 G HA3 0.087 4.047 3.960 -0.000 0.000 0.296 78 G C -1.041 174.021 174.900 0.271 0.000 1.399 78 G CA -0.820 44.458 45.100 0.297 0.000 0.833 78 G HN 0.398 nan 8.290 nan 0.000 0.565 79 T N 1.022 115.657 114.554 0.134 0.000 2.871 79 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 79 T C 0.747 175.577 174.700 0.217 0.000 0.998 79 T CA 1.830 64.000 62.100 0.117 0.000 1.162 79 T CB 0.587 69.472 68.868 0.028 0.000 0.947 79 T HN 1.128 nan 8.240 nan 0.000 0.536 80 D N 1.571 122.062 120.400 0.152 0.000 2.911 80 D HA -0.265 4.375 4.640 -0.000 0.000 0.227 80 D C 1.273 177.658 176.300 0.142 0.000 1.164 80 D CA 0.872 54.949 54.000 0.128 0.000 0.782 80 D CB -1.044 39.821 40.800 0.109 0.000 1.094 80 D HN 0.702 nan 8.370 nan 0.000 0.425 81 A N -0.183 122.734 122.820 0.163 0.000 1.927 81 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 81 A C 2.432 179.888 177.584 -0.213 0.000 1.185 81 A CA 1.730 53.706 52.037 -0.102 0.000 0.639 81 A CB -0.513 18.458 19.000 -0.047 0.000 0.820 81 A HN 0.580 nan 8.150 nan 0.000 0.451 82 I N -1.069 119.455 120.570 -0.076 0.000 2.113 82 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 82 I C 2.888 178.957 176.117 -0.079 0.000 1.070 82 I CA 1.726 62.983 61.300 -0.072 0.000 1.332 82 I CB -0.491 37.497 38.000 -0.020 0.000 1.044 82 I HN 0.461 nan 8.210 nan 0.000 0.402 83 S N 0.649 116.325 115.700 -0.039 0.000 2.355 83 S HA -0.160 4.309 4.470 -0.000 0.000 0.222 83 S C 2.121 176.696 174.600 -0.040 0.000 1.031 83 S CA 1.230 59.413 58.200 -0.027 0.000 0.993 83 S CB -0.064 63.138 63.200 0.003 0.000 0.859 83 S HN 0.216 nan 8.310 nan 0.000 0.453 84 K N 0.976 121.357 120.400 -0.032 0.000 2.057 84 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 84 K C 2.072 178.600 176.600 -0.121 0.000 1.049 84 K CA 1.269 57.556 56.287 -0.001 0.000 0.931 84 K CB -0.644 31.985 32.500 0.215 0.000 0.714 84 K HN 0.501 nan 8.250 nan 0.000 0.440 85 I N 0.525 120.913 120.570 -0.302 0.000 2.353 85 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 85 I C 2.599 178.605 176.117 -0.184 0.000 1.119 85 I CA 0.518 61.617 61.300 -0.335 0.000 1.417 85 I CB -0.147 37.556 38.000 -0.496 0.000 1.078 85 I HN 0.089 nan 8.210 nan 0.000 0.421 86 R N 1.148 121.562 120.500 -0.143 0.000 2.105 86 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 86 R C 2.320 178.582 176.300 -0.065 0.000 1.135 86 R CA 1.494 57.536 56.100 -0.096 0.000 0.967 86 R CB -0.345 29.913 30.300 -0.071 0.000 0.861 86 R HN 0.375 nan 8.270 nan 0.000 0.442 87 R N -0.179 120.288 120.500 -0.054 0.000 2.066 87 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 87 R C 2.284 178.566 176.300 -0.030 0.000 1.131 87 R CA 0.894 56.977 56.100 -0.029 0.000 0.955 87 R CB -0.364 29.930 30.300 -0.011 0.000 0.851 87 R HN 0.044 nan 8.270 nan 0.000 0.432 88 L N 1.608 122.805 121.223 -0.043 0.000 2.013 88 L HA -0.283 4.056 4.340 -0.000 0.000 0.212 88 L C 2.628 179.473 176.870 -0.042 0.000 1.073 88 L CA 1.813 56.627 54.840 -0.042 0.000 0.753 88 L CB -0.998 41.021 42.059 -0.067 0.000 0.890 88 L HN 0.276 nan 8.230 nan 0.000 0.432 89 Q N -0.742 119.024 119.800 -0.056 0.000 2.077 89 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 89 Q C 1.385 177.373 176.000 -0.020 0.000 0.989 89 Q CA 1.448 57.229 55.803 -0.038 0.000 0.853 89 Q CB -0.229 28.480 28.738 -0.049 0.000 0.907 89 Q HN 0.565 nan 8.270 nan 0.000 0.418 90 G N 1.233 110.021 108.800 -0.020 0.000 2.582 90 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.288 90 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.288 90 G C -0.269 174.629 174.900 -0.003 0.000 1.247 90 G CA 0.421 45.515 45.100 -0.010 0.000 0.972 90 G HN 0.879 nan 8.290 nan 0.000 0.557 91 N N -2.467 116.232 118.700 -0.002 0.000 2.825 91 N HA 0.556 5.296 4.740 -0.000 0.000 0.253 91 N C 0.696 176.204 175.510 -0.003 0.000 1.426 91 N CA -0.377 52.672 53.050 -0.000 0.000 0.851 91 N CB 0.353 38.841 38.487 0.002 0.000 1.470 91 N HN 0.432 nan 8.380 nan 0.000 0.517 92 I N 0.102 120.668 120.570 -0.007 0.000 2.502 92 I HA -0.113 4.057 4.170 -0.000 0.000 0.258 92 I C 1.495 177.607 176.117 -0.008 0.000 1.172 92 I CA 1.099 62.392 61.300 -0.010 0.000 1.430 92 I CB -1.124 36.866 38.000 -0.018 0.000 1.086 92 I HN 0.610 nan 8.210 nan 0.000 0.440 93 L N -0.610 120.610 121.223 -0.006 0.000 2.416 93 L HA 0.023 4.363 4.340 -0.000 0.000 0.216 93 L C 0.454 177.322 176.870 -0.003 0.000 1.098 93 L CA 0.439 55.276 54.840 -0.004 0.000 0.840 93 L CB -0.210 41.847 42.059 -0.003 0.000 0.981 93 L HN 0.045 nan 8.230 nan 0.000 0.462 94 T N 1.503 116.055 114.554 -0.003 0.000 2.929 94 T HA 0.317 4.667 4.350 -0.000 0.000 0.331 94 T C -2.409 172.289 174.700 -0.003 0.000 1.120 94 T CA -1.349 60.749 62.100 -0.002 0.000 0.973 94 T CB 1.052 69.919 68.868 -0.001 0.000 1.036 94 T HN -0.174 nan 8.240 nan 0.000 0.502 95 P HA 0.304 nan 4.420 nan 0.000 0.267 95 P C 1.191 178.490 177.300 -0.002 0.000 1.200 95 P CA 0.793 63.891 63.100 -0.003 0.000 0.772 95 P CB 0.504 32.202 31.700 -0.002 0.000 0.855 96 G N 0.646 109.444 108.800 -0.003 0.000 2.279 96 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.223 96 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.223 96 G C 0.425 175.323 174.900 -0.004 0.000 1.015 96 G CA 0.299 45.397 45.100 -0.003 0.000 0.621 96 G HN 0.829 nan 8.290 nan 0.000 0.506 97 T N -0.789 113.762 114.554 -0.005 0.000 2.862 97 T HA 0.728 5.078 4.350 -0.000 0.000 0.276 97 T C 1.738 176.433 174.700 -0.008 0.000 0.974 97 T CA -0.069 62.026 62.100 -0.007 0.000 0.966 97 T CB 1.474 70.337 68.868 -0.008 0.000 1.072 97 T HN 0.223 nan 8.240 nan 0.000 0.538 98 I N 0.260 120.823 120.570 -0.010 0.000 2.142 98 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 98 I C 3.148 179.264 176.117 -0.002 0.000 1.078 98 I CA 1.252 62.547 61.300 -0.008 0.000 1.343 98 I CB -0.325 37.668 38.000 -0.011 0.000 1.046 98 I HN 0.635 nan 8.210 nan 0.000 0.405 99 R N 0.580 121.079 120.500 -0.001 0.000 2.115 99 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 99 R C 2.375 178.673 176.300 -0.002 0.000 1.111 99 R CA 1.212 57.313 56.100 0.002 0.000 0.976 99 R CB -0.546 29.756 30.300 0.003 0.000 0.870 99 R HN 0.466 nan 8.270 nan 0.000 0.445 100 G N 1.068 109.866 108.800 -0.003 0.000 2.402 100 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 100 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 100 G C 0.841 175.739 174.900 -0.004 0.000 1.162 100 G CA 0.858 45.955 45.100 -0.004 0.000 0.777 100 G HN 0.226 nan 8.290 nan 0.000 0.539 101 D N -0.240 120.158 120.400 -0.004 0.000 2.305 101 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 101 D C 2.196 178.494 176.300 -0.003 0.000 0.974 101 D CA 0.414 54.413 54.000 -0.003 0.000 0.871 101 D CB 0.458 41.256 40.800 -0.004 0.000 0.947 101 D HN 0.360 nan 8.370 nan 0.000 0.516 102 L N -0.813 120.409 121.223 -0.001 0.000 2.948 102 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 102 L C 0.650 177.522 176.870 0.002 0.000 1.136 102 L CA -0.107 54.733 54.840 0.001 0.000 0.959 102 L CB 0.696 42.757 42.059 0.002 0.000 1.370 102 L HN -0.171 nan 8.230 nan 0.000 0.552 103 A N 0.047 122.867 122.820 -0.000 0.000 2.386 103 A HA 0.703 5.023 4.320 -0.000 0.000 0.308 103 A C -0.437 177.139 177.584 -0.013 0.000 1.128 103 A CA -0.229 51.806 52.037 -0.004 0.000 0.789 103 A CB 1.339 20.339 19.000 0.001 0.000 1.325 103 A HN 0.082 nan 8.150 nan 0.000 0.437 104 N N -0.124 118.562 118.700 -0.024 0.000 2.498 104 N HA 0.208 4.948 4.740 -0.000 0.000 0.272 104 N C -1.687 173.796 175.510 -0.045 0.000 1.534 104 N CA -0.002 53.031 53.050 -0.029 0.000 0.873 104 N CB 0.441 38.915 38.487 -0.022 0.000 1.415 104 N HN 0.736 nan 8.380 nan 0.000 0.496 105 D N -0.839 119.525 120.400 -0.061 0.000 2.661 105 D HA 0.289 4.929 4.640 -0.000 0.000 0.228 105 D C 1.437 177.675 176.300 -0.104 0.000 1.210 105 D CA -0.625 53.321 54.000 -0.091 0.000 0.826 105 D CB 1.249 41.972 40.800 -0.129 0.000 1.542 105 D HN -0.051 nan 8.370 nan 0.000 0.447 106 I N 0.286 120.784 120.570 -0.120 0.000 2.617 106 I HA 0.095 4.265 4.170 -0.000 0.000 0.256 106 I C 1.791 177.792 176.117 -0.193 0.000 1.167 106 I CA 0.913 62.131 61.300 -0.138 0.000 1.469 106 I CB -0.751 37.168 38.000 -0.134 0.000 1.098 106 I HN 0.407 nan 8.210 nan 0.000 0.436 107 R N 1.340 121.697 120.500 -0.237 0.000 2.140 107 R HA 0.162 4.502 4.340 -0.000 0.000 0.200 107 R C 0.494 176.550 176.300 -0.406 0.000 1.069 107 R CA 0.126 56.032 56.100 -0.323 0.000 1.088 107 R CB 0.438 30.511 30.300 -0.380 0.000 1.012 107 R HN 0.299 nan 8.270 nan 0.000 0.500 108 E N 2.260 122.182 120.200 -0.464 0.000 1.856 108 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 108 E C -0.747 175.793 176.600 -0.101 0.000 1.137 108 E CA -0.193 55.957 56.400 -0.417 0.000 1.007 108 E CB 0.406 29.851 29.700 -0.424 0.000 1.117 108 E HN 0.369 nan 8.360 nan 0.000 0.438 109 N N 3.259 121.962 118.700 0.005 0.000 2.291 109 N HA 0.110 4.850 4.740 -0.000 0.000 0.244 109 N C 0.658 176.220 175.510 0.086 0.000 1.216 109 N CA -0.318 52.752 53.050 0.034 0.000 0.879 109 N CB 0.141 38.636 38.487 0.013 0.000 1.167 109 N HN 0.414 nan 8.380 nan 0.000 0.515 110 L N -1.849 119.457 121.223 0.139 0.000 3.737 110 L HA -0.284 4.056 4.340 -0.000 0.000 0.370 110 L C 0.151 177.091 176.870 0.117 0.000 0.709 110 L CA 1.863 56.777 54.840 0.123 0.000 2.983 110 L CB -1.052 41.047 42.059 0.067 0.000 0.704 110 L HN 0.480 nan 8.230 nan 0.000 0.728 111 I N -1.511 119.127 120.570 0.113 0.000 2.894 111 I HA 0.517 4.687 4.170 -0.000 0.000 0.302 111 I C -0.817 175.398 176.117 0.163 0.000 1.188 111 I CA -0.700 60.667 61.300 0.111 0.000 1.014 111 I CB 2.223 40.259 38.000 0.061 0.000 1.242 111 I HN 0.185 nan 8.210 nan 0.000 0.430 112 H N 5.672 124.785 119.070 0.071 0.000 2.538 112 H HA 0.857 5.413 4.556 -0.000 0.000 0.353 112 H C -1.522 173.855 175.328 0.083 0.000 1.109 112 H CA -0.283 55.826 56.048 0.102 0.000 1.192 112 H CB 1.939 31.789 29.762 0.146 0.000 1.555 112 H HN 0.769 nan 8.280 nan 0.000 0.518 113 A N 3.414 125.827 122.820 -0.679 0.000 2.374 113 A HA 0.484 4.804 4.320 -0.000 0.000 0.305 113 A C -0.541 176.682 177.584 -0.603 0.000 1.053 113 A CA -0.786 50.958 52.037 -0.489 0.000 0.726 113 A CB 1.159 20.026 19.000 -0.223 0.000 1.229 113 A HN 0.785 nan 8.150 nan 0.000 0.431 114 S N 1.322 116.867 115.700 -0.258 0.000 2.558 114 S HA 0.119 4.589 4.470 -0.000 0.000 0.291 114 S C 0.558 175.120 174.600 -0.064 0.000 1.306 114 S CA 0.777 58.945 58.200 -0.053 0.000 1.056 114 S CB 0.402 63.635 63.200 0.055 0.000 0.836 114 S HN 0.804 nan 8.310 nan 0.000 0.504 115 D N -0.516 119.881 120.400 -0.006 0.000 2.395 115 D HA 0.168 4.808 4.640 -0.000 0.000 0.213 115 D C 0.292 176.600 176.300 0.014 0.000 1.110 115 D CA -0.193 53.807 54.000 0.000 0.000 0.835 115 D CB -0.044 40.773 40.800 0.029 0.000 0.965 115 D HN 0.422 nan 8.370 nan 0.000 0.505 116 S N -1.489 114.222 115.700 0.019 0.000 2.627 116 S HA 0.207 4.677 4.470 -0.000 0.000 0.268 116 S C 0.278 174.894 174.600 0.027 0.000 1.130 116 S CA -0.817 57.396 58.200 0.022 0.000 0.819 116 S CB 0.857 64.072 63.200 0.026 0.000 1.100 116 S HN -0.104 nan 8.310 nan 0.000 0.465 117 E N 0.475 120.690 120.200 0.025 0.000 2.150 117 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 117 E C 0.556 177.176 176.600 0.033 0.000 0.985 117 E CA 1.309 57.726 56.400 0.028 0.000 0.814 117 E CB -0.193 29.522 29.700 0.025 0.000 0.752 117 E HN 0.590 nan 8.360 nan 0.000 0.466 118 D N 0.599 121.017 120.400 0.030 0.000 2.084 118 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 118 D C 2.169 178.491 176.300 0.036 0.000 0.985 118 D CA 1.131 55.148 54.000 0.029 0.000 0.826 118 D CB -0.236 40.577 40.800 0.022 0.000 0.978 118 D HN -0.030 nan 8.370 nan 0.000 0.456 119 S N 1.041 116.765 115.700 0.040 0.000 2.359 119 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 119 S C 2.167 176.812 174.600 0.074 0.000 1.039 119 S CA 1.425 59.656 58.200 0.051 0.000 1.042 119 S CB -0.554 62.684 63.200 0.063 0.000 0.915 119 S HN 0.377 nan 8.310 nan 0.000 0.439 120 A N 1.553 124.418 122.820 0.075 0.000 1.873 120 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 120 A C 2.428 180.073 177.584 0.102 0.000 1.193 120 A CA 2.023 54.115 52.037 0.092 0.000 0.629 120 A CB -1.248 17.791 19.000 0.064 0.000 0.826 120 A HN 0.344 nan 8.150 nan 0.000 0.447 121 V N 0.573 120.532 119.914 0.075 0.000 2.332 121 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 121 V C 2.433 178.578 176.094 0.084 0.000 1.055 121 V CA 2.568 64.912 62.300 0.073 0.000 1.038 121 V CB -0.832 31.021 31.823 0.051 0.000 0.651 121 V HN 0.728 nan 8.190 nan 0.000 0.450 122 D N 0.050 120.492 120.400 0.070 0.000 2.084 122 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 122 D C 2.175 178.527 176.300 0.086 0.000 0.985 122 D CA 1.682 55.716 54.000 0.056 0.000 0.826 122 D CB -0.141 40.676 40.800 0.028 0.000 0.978 122 D HN 0.555 nan 8.370 nan 0.000 0.456 123 E N -0.096 120.178 120.200 0.123 0.000 2.085 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 123 E C 2.442 179.273 176.600 0.385 0.000 0.994 123 E CA 0.657 57.203 56.400 0.244 0.000 0.801 123 E CB -0.092 29.781 29.700 0.289 0.000 0.743 123 E HN 0.409 nan 8.360 nan 0.000 0.453 124 I N 1.347 122.105 120.570 0.314 0.000 2.264 124 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 124 I C 2.662 178.991 176.117 0.354 0.000 1.111 124 I CA 1.428 62.948 61.300 0.368 0.000 1.382 124 I CB -0.350 37.781 38.000 0.219 0.000 1.060 124 I HN 0.164 nan 8.210 nan 0.000 0.418 125 S N 0.809 116.634 115.700 0.208 0.000 2.406 125 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 125 S C 1.964 176.611 174.600 0.077 0.000 1.020 125 S CA 0.526 58.811 58.200 0.142 0.000 0.965 125 S CB -0.630 62.618 63.200 0.081 0.000 0.798 125 S HN 0.406 nan 8.310 nan 0.000 0.488 126 I N -0.473 120.106 120.570 0.015 0.000 2.226 126 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 126 I C 2.169 178.082 176.117 -0.339 0.000 1.100 126 I CA 1.571 62.740 61.300 -0.218 0.000 1.374 126 I CB -0.316 37.467 38.000 -0.363 0.000 1.057 126 I HN 0.378 nan 8.210 nan 0.000 0.413 127 W N -0.763 120.558 121.300 0.035 0.000 2.762 127 W HA 0.156 4.816 4.660 0.000 0.000 0.265 127 W C 0.238 176.549 176.519 -0.348 0.000 1.263 127 W CA -0.250 57.015 57.345 -0.133 0.000 1.411 127 W CB 0.279 29.664 29.460 -0.125 0.000 1.065 127 W HN -0.174 nan 8.180 nan 0.000 0.609 128 F N 1.028 121.156 119.950 0.297 0.000 2.686 128 F HA 0.376 4.903 4.527 -0.000 0.000 0.365 128 F C -2.452 173.421 175.800 0.122 0.000 1.196 128 F CA -2.085 56.037 58.000 0.202 0.000 1.198 128 F CB 0.348 39.453 39.000 0.176 0.000 1.454 128 F HN -0.385 nan 8.300 nan 0.000 0.539 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.181 63.100 0.135 0.000 0.800 129 P CB 0.000 31.744 31.700 0.074 0.000 0.726