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_D 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.928 174.900 0.047 0.000 0.946 0 G CA 0.000 45.120 45.100 0.033 0.000 0.502 1 L N 1.129 122.380 121.223 0.046 0.000 2.559 1 L HA 0.229 4.569 4.340 0.000 0.000 0.282 1 L C 0.472 177.382 176.870 0.066 0.000 1.232 1 L CA 0.742 55.619 54.840 0.062 0.000 0.885 1 L CB 0.410 42.499 42.059 0.050 0.000 1.131 1 L HN 0.523 nan 8.230 nan 0.000 0.498 2 Q N 3.481 123.333 119.800 0.088 0.000 2.501 2 Q HA 0.556 4.896 4.340 0.000 0.000 0.288 2 Q C -1.332 174.714 176.000 0.078 0.000 1.051 2 Q CA -1.079 54.767 55.803 0.072 0.000 0.788 2 Q CB 2.875 31.653 28.738 0.066 0.000 1.469 2 Q HN 0.504 nan 8.270 nan 0.000 0.416 3 R N 0.492 121.025 120.500 0.055 0.000 2.599 3 R HA 0.657 4.997 4.340 0.000 0.000 0.295 3 R C -0.766 175.559 176.300 0.041 0.000 0.963 3 R CA -0.608 55.521 56.100 0.048 0.000 0.883 3 R CB 2.244 32.560 30.300 0.027 0.000 1.171 3 R HN 0.598 nan 8.270 nan 0.000 0.450 4 T N 1.229 115.808 114.554 0.042 0.000 2.883 4 T HA 0.534 4.884 4.350 0.000 0.000 0.296 4 T C -1.535 173.214 174.700 0.081 0.000 1.117 4 T CA -0.692 61.435 62.100 0.046 0.000 1.006 4 T CB 1.626 70.490 68.868 -0.007 0.000 1.191 4 T HN 0.406 nan 8.240 nan 0.000 0.508 5 L N 3.523 124.820 121.223 0.123 0.000 2.313 5 L HA 0.817 5.157 4.340 0.000 0.000 0.283 5 L C -1.186 175.796 176.870 0.187 0.000 1.013 5 L CA -0.417 54.525 54.840 0.170 0.000 0.816 5 L CB 1.336 43.554 42.059 0.265 0.000 1.236 5 L HN 0.458 nan 8.230 nan 0.000 0.419 6 V N 6.167 126.172 119.914 0.152 0.000 2.513 6 V HA 0.459 4.579 4.120 0.000 0.000 0.299 6 V C -0.099 176.018 176.094 0.039 0.000 1.035 6 V CA -0.591 61.800 62.300 0.151 0.000 0.889 6 V CB 1.800 33.769 31.823 0.242 0.000 0.988 6 V HN 0.599 nan 8.190 nan 0.000 0.440 7 L N 5.251 126.490 121.223 0.026 0.000 2.307 7 L HA 0.559 4.899 4.340 0.000 0.000 0.284 7 L C -0.784 176.073 176.870 -0.023 0.000 1.023 7 L CA -0.691 54.058 54.840 -0.152 0.000 0.810 7 L CB 1.748 43.596 42.059 -0.352 0.000 1.231 7 L HN 0.384 nan 8.230 nan 0.000 0.423 8 I N 3.501 124.065 120.570 -0.011 0.000 2.304 8 I HA 0.285 4.455 4.170 0.000 0.000 0.291 8 I C 0.367 176.531 176.117 0.078 0.000 1.018 8 I CA -0.448 60.875 61.300 0.038 0.000 1.260 8 I CB 1.027 39.044 38.000 0.029 0.000 1.390 8 I HN 0.565 nan 8.210 nan 0.000 0.475 9 K N 7.371 127.812 120.400 0.069 0.000 2.107 9 K HA 0.289 4.609 4.320 0.000 0.000 0.251 9 K C -1.514 175.149 176.600 0.106 0.000 1.012 9 K CA -1.363 54.949 56.287 0.042 0.000 0.920 9 K CB 0.600 33.177 32.500 0.128 0.000 1.033 9 K HN 0.179 nan 8.250 nan 0.000 0.478 10 P HA -0.223 nan 4.420 nan 0.000 0.217 10 P C 0.494 177.902 177.300 0.180 0.000 1.148 10 P CA 1.372 64.473 63.100 0.002 0.000 0.828 10 P CB 0.068 31.552 31.700 -0.360 0.000 0.783 11 D N -0.206 120.356 120.400 0.271 0.000 2.178 11 D HA -0.134 4.506 4.640 0.000 0.000 0.201 11 D C 1.777 178.179 176.300 0.171 0.000 0.980 11 D CA 1.443 55.621 54.000 0.296 0.000 0.842 11 D CB -1.111 39.900 40.800 0.353 0.000 0.948 11 D HN 0.120 nan 8.370 nan 0.000 0.472 12 A N 0.211 123.102 122.820 0.118 0.000 1.933 12 A HA -0.080 4.240 4.320 0.000 0.000 0.218 12 A C 2.086 179.623 177.584 -0.078 0.000 1.175 12 A CA 1.042 53.065 52.037 -0.025 0.000 0.628 12 A CB -1.086 17.832 19.000 -0.137 0.000 0.814 12 A HN 0.221 nan 8.150 nan 0.000 0.444 13 F N -0.304 119.682 119.950 0.060 0.000 2.163 13 F HA -0.076 4.451 4.527 0.000 0.000 0.297 13 F C 2.502 178.336 175.800 0.057 0.000 1.094 13 F CA 1.394 59.433 58.000 0.065 0.000 1.290 13 F CB -0.143 38.902 39.000 0.076 0.000 1.017 13 F HN 0.188 nan 8.300 nan 0.000 0.483 14 E N 0.854 121.197 120.200 0.239 0.000 2.085 14 E HA -0.177 4.173 4.350 0.000 0.000 0.194 14 E C 1.845 178.509 176.600 0.106 0.000 0.994 14 E CA 1.245 57.739 56.400 0.156 0.000 0.801 14 E CB -0.078 29.709 29.700 0.146 0.000 0.743 14 E HN 0.382 nan 8.360 nan 0.000 0.453 15 R N -0.483 120.068 120.500 0.085 0.000 2.359 15 R HA 0.150 4.490 4.340 0.000 0.000 0.231 15 R C 0.343 176.659 176.300 0.028 0.000 0.913 15 R CA 0.313 56.444 56.100 0.050 0.000 1.075 15 R CB 0.391 30.716 30.300 0.041 0.000 1.087 15 R HN -0.092 nan 8.270 nan 0.000 0.515 16 S N 0.601 116.317 115.700 0.027 0.000 3.749 16 S HA -0.121 4.349 4.470 0.000 0.000 0.348 16 S C 0.377 174.959 174.600 -0.032 0.000 1.045 16 S CA 0.399 58.601 58.200 0.003 0.000 1.051 16 S CB -1.210 62.002 63.200 0.019 0.000 0.898 16 S HN 0.403 nan 8.310 nan 0.000 0.472 17 L N -0.554 120.630 121.223 -0.065 0.000 2.808 17 L HA 0.176 4.516 4.340 0.000 0.000 0.246 17 L C 1.859 178.662 176.870 -0.111 0.000 1.153 17 L CA -0.043 54.758 54.840 -0.066 0.000 0.956 17 L CB 0.263 42.298 42.059 -0.041 0.000 1.270 17 L HN 0.314 nan 8.230 nan 0.000 0.528 18 V N 0.763 120.559 119.914 -0.196 0.000 2.255 18 V HA -0.343 3.777 4.120 0.000 0.000 0.247 18 V C 2.735 178.757 176.094 -0.120 0.000 1.051 18 V CA 2.324 64.468 62.300 -0.261 0.000 1.018 18 V CB -0.687 30.871 31.823 -0.442 0.000 0.641 18 V HN 0.559 nan 8.190 nan 0.000 0.445 19 A N -0.156 122.617 122.820 -0.078 0.000 1.930 19 A HA -0.240 4.080 4.320 0.000 0.000 0.217 19 A C 2.184 179.756 177.584 -0.020 0.000 1.175 19 A CA 1.929 53.947 52.037 -0.031 0.000 0.627 19 A CB -0.515 18.473 19.000 -0.020 0.000 0.815 19 A HN 0.619 nan 8.150 nan 0.000 0.443 20 E N 0.447 120.630 120.200 -0.029 0.000 2.085 20 E HA -0.170 4.180 4.350 0.000 0.000 0.194 20 E C 1.641 178.230 176.600 -0.018 0.000 0.994 20 E CA 1.722 58.110 56.400 -0.020 0.000 0.801 20 E CB -0.392 29.295 29.700 -0.022 0.000 0.743 20 E HN 0.650 nan 8.360 nan 0.000 0.453 21 I N -0.230 120.325 120.570 -0.026 0.000 2.286 21 I HA -0.228 3.942 4.170 0.000 0.000 0.245 21 I C 2.497 178.615 176.117 0.001 0.000 1.104 21 I CA 1.081 62.370 61.300 -0.018 0.000 1.397 21 I CB -0.243 37.743 38.000 -0.025 0.000 1.072 21 I HN 0.197 nan 8.210 nan 0.000 0.417 22 M N 0.317 119.930 119.600 0.022 0.000 2.175 22 M HA -0.101 4.379 4.480 0.000 0.000 0.264 22 M C 2.388 178.717 176.300 0.049 0.000 1.063 22 M CA 1.903 57.248 55.300 0.075 0.000 1.119 22 M CB -0.809 31.850 32.600 0.099 0.000 1.377 22 M HN 0.364 nan 8.290 nan 0.000 0.415 23 G N 0.273 109.088 108.800 0.025 0.000 2.440 23 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 23 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 23 G C 1.644 176.549 174.900 0.007 0.000 1.154 23 G CA 0.812 45.922 45.100 0.017 0.000 0.767 23 G HN 0.383 nan 8.290 nan 0.000 0.552 24 R N -0.278 120.219 120.500 -0.005 0.000 2.092 24 R HA 0.094 4.434 4.340 0.000 0.000 0.231 24 R C 2.579 178.867 176.300 -0.019 0.000 1.119 24 R CA 1.025 57.118 56.100 -0.012 0.000 0.970 24 R CB -0.283 30.006 30.300 -0.018 0.000 0.864 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.162 120.695 120.570 -0.061 0.000 2.353 25 I HA -0.205 3.965 4.170 0.000 0.000 0.248 25 I C 2.463 178.566 176.117 -0.023 0.000 1.119 25 I CA 1.096 62.315 61.300 -0.134 0.000 1.417 25 I CB -0.293 37.419 38.000 -0.479 0.000 1.078 25 I HN 0.262 nan 8.210 nan 0.000 0.421 26 E N 1.403 121.608 120.200 0.008 0.000 2.110 26 E HA -0.217 4.133 4.350 0.000 0.000 0.193 26 E C 1.974 178.589 176.600 0.025 0.000 0.988 26 E CA 0.994 57.427 56.400 0.054 0.000 0.804 26 E CB 0.232 29.974 29.700 0.071 0.000 0.745 26 E HN 0.220 nan 8.360 nan 0.000 0.458 27 K N 0.630 121.036 120.400 0.011 0.000 2.283 27 K HA -0.102 4.218 4.320 0.000 0.000 0.202 27 K C 1.715 178.301 176.600 -0.024 0.000 1.048 27 K CA 0.696 56.980 56.287 -0.005 0.000 0.948 27 K CB -0.059 32.438 32.500 -0.004 0.000 0.742 27 K HN 0.040 nan 8.250 nan 0.000 0.458 28 K N 1.001 121.395 120.400 -0.009 0.000 2.476 28 K HA 0.016 4.336 4.320 0.000 0.000 0.196 28 K C 0.003 176.457 176.600 -0.244 0.000 1.025 28 K CA 0.127 56.380 56.287 -0.057 0.000 1.138 28 K CB -0.143 32.403 32.500 0.076 0.000 0.860 28 K HN 0.167 nan 8.250 nan 0.000 0.515 29 N N -0.768 117.830 118.700 -0.170 0.000 2.901 29 N HA -0.179 4.561 4.740 0.000 0.000 0.248 29 N C -1.061 174.281 175.510 -0.280 0.000 1.044 29 N CA -0.063 52.856 53.050 -0.219 0.000 0.847 29 N CB -0.900 37.436 38.487 -0.252 0.000 1.127 29 N HN 0.051 nan 8.380 nan 0.000 0.562 30 F N 1.495 121.424 119.950 -0.034 0.000 2.399 30 F HA 0.354 4.881 4.527 0.000 0.000 0.342 30 F C 0.923 176.789 175.800 0.109 0.000 1.106 30 F CA -0.046 57.955 58.000 0.001 0.000 1.196 30 F CB 0.757 39.687 39.000 -0.117 0.000 1.163 30 F HN -0.236 nan 8.300 nan 0.000 0.547 31 K N 3.937 124.551 120.400 0.356 0.000 2.164 31 K HA 0.463 4.783 4.320 0.000 0.000 0.258 31 K C -0.513 176.247 176.600 0.267 0.000 0.951 31 K CA -0.556 55.884 56.287 0.255 0.000 0.844 31 K CB 1.911 34.491 32.500 0.132 0.000 1.099 31 K HN 0.556 nan 8.250 nan 0.000 0.435 32 I N 2.488 123.146 120.570 0.145 0.000 2.517 32 I HA -0.067 4.103 4.170 0.000 0.000 0.285 32 I C 1.307 177.386 176.117 -0.064 0.000 1.106 32 I CA -0.106 61.154 61.300 -0.066 0.000 1.402 32 I CB 0.655 38.609 38.000 -0.076 0.000 1.399 32 I HN 0.279 nan 8.210 nan 0.000 0.535 33 V N 4.498 124.334 119.914 -0.129 0.000 2.672 33 V HA 0.042 4.162 4.120 0.000 0.000 0.242 33 V C 0.617 176.613 176.094 -0.164 0.000 1.059 33 V CA 1.001 63.233 62.300 -0.113 0.000 1.081 33 V CB 0.459 32.215 31.823 -0.111 0.000 0.752 33 V HN 0.903 nan 8.190 nan 0.000 0.472 34 S N -0.719 114.817 115.700 -0.273 0.000 2.565 34 S HA 0.758 5.228 4.470 0.000 0.000 0.269 34 S C -1.016 173.464 174.600 -0.200 0.000 1.153 34 S CA -0.628 57.418 58.200 -0.258 0.000 0.835 34 S CB 2.573 65.526 63.200 -0.412 0.000 1.122 34 S HN 0.184 nan 8.310 nan 0.000 0.462 35 M N 1.150 120.811 119.600 0.102 0.000 2.413 35 M HA 0.581 5.061 4.480 0.000 0.000 0.287 35 M C -2.434 174.049 176.300 0.306 0.000 1.186 35 M CA -0.271 55.169 55.300 0.234 0.000 0.927 35 M CB 2.017 34.657 32.600 0.067 0.000 1.715 35 M HN 0.877 nan 8.290 nan 0.000 0.478 36 K N 2.973 123.542 120.400 0.283 0.000 2.468 36 K HA 0.498 4.818 4.320 0.000 0.000 0.252 36 K C -1.945 174.662 176.600 0.011 0.000 0.932 36 K CA -0.588 55.707 56.287 0.013 0.000 0.794 36 K CB 2.871 35.214 32.500 -0.261 0.000 1.241 36 K HN 0.589 nan 8.250 nan 0.000 0.428 37 F N 2.312 122.115 119.950 -0.246 0.000 2.420 37 F HA 0.502 5.029 4.527 0.000 0.000 0.342 37 F C -1.461 174.140 175.800 -0.331 0.000 1.113 37 F CA -0.513 57.407 58.000 -0.135 0.000 1.059 37 F CB 0.739 39.705 39.000 -0.057 0.000 1.128 37 F HN 0.455 nan 8.300 nan 0.000 0.475 38 W N 5.262 126.051 121.300 -0.851 0.000 2.424 38 W HA 0.340 5.000 4.660 0.000 0.000 0.318 38 W C 0.966 176.856 176.519 -1.048 0.000 1.016 38 W CA -0.741 56.190 57.345 -0.690 0.000 1.268 38 W CB 1.364 30.620 29.460 -0.339 0.000 1.297 38 W HN 0.628 nan 8.180 nan 0.000 0.428 39 S N 1.054 116.353 115.700 -0.669 0.000 2.419 39 S HA -0.147 4.323 4.470 0.000 0.000 0.235 39 S C 0.566 175.000 174.600 -0.275 0.000 1.019 39 S CA 0.902 58.836 58.200 -0.444 0.000 0.982 39 S CB 0.121 63.277 63.200 -0.073 0.000 0.789 39 S HN 0.492 nan 8.310 nan 0.000 0.490 40 K N 0.225 120.531 120.400 -0.157 0.000 2.587 40 K HA 0.554 4.874 4.320 0.000 0.000 0.256 40 K C -1.459 175.127 176.600 -0.023 0.000 0.974 40 K CA -0.380 55.842 56.287 -0.109 0.000 0.855 40 K CB 1.596 34.050 32.500 -0.077 0.000 1.292 40 K HN 0.168 nan 8.250 nan 0.000 0.444 41 A N 4.705 127.470 122.820 -0.091 0.000 2.388 41 A HA 0.473 4.793 4.320 0.000 0.000 0.257 41 A C -2.364 175.135 177.584 -0.142 0.000 1.095 41 A CA -1.248 50.695 52.037 -0.158 0.000 0.791 41 A CB -0.168 18.646 19.000 -0.309 0.000 1.029 41 A HN 0.482 nan 8.150 nan 0.000 0.489 42 P HA 0.074 nan 4.420 nan 0.000 0.265 42 P C 0.809 178.009 177.300 -0.166 0.000 1.193 42 P CA -0.024 62.999 63.100 -0.128 0.000 0.765 42 P CB 0.486 32.107 31.700 -0.131 0.000 0.823 43 R N 4.472 124.907 120.500 -0.108 0.000 2.105 43 R HA -0.201 4.139 4.340 0.000 0.000 0.239 43 R C 1.878 178.119 176.300 -0.098 0.000 1.135 43 R CA 1.980 58.025 56.100 -0.092 0.000 0.967 43 R CB -0.407 29.859 30.300 -0.056 0.000 0.861 43 R HN 0.591 nan 8.270 nan 0.000 0.442 44 N N 0.107 118.742 118.700 -0.109 0.000 2.188 44 N HA -0.176 4.564 4.740 0.000 0.000 0.184 44 N C 1.544 176.944 175.510 -0.183 0.000 1.018 44 N CA 0.970 53.957 53.050 -0.106 0.000 0.858 44 N CB -0.152 38.279 38.487 -0.093 0.000 0.989 44 N HN 0.151 nan 8.380 nan 0.000 0.426 45 L N 1.593 122.621 121.223 -0.325 0.000 2.017 45 L HA -0.073 4.267 4.340 0.000 0.000 0.208 45 L C 2.561 179.170 176.870 -0.436 0.000 1.073 45 L CA 0.990 55.474 54.840 -0.592 0.000 0.745 45 L CB -0.928 40.504 42.059 -1.044 0.000 0.894 45 L HN 0.167 nan 8.230 nan 0.000 0.432 46 I N -0.188 120.237 120.570 -0.241 0.000 2.091 46 I HA -0.307 3.863 4.170 0.000 0.000 0.239 46 I C 2.484 178.647 176.117 0.076 0.000 1.061 46 I CA 1.426 62.710 61.300 -0.027 0.000 1.317 46 I CB -1.244 36.740 38.000 -0.026 0.000 1.031 46 I HN 0.413 nan 8.210 nan 0.000 0.401 47 E N 0.210 120.446 120.200 0.061 0.000 2.097 47 E HA -0.276 4.074 4.350 0.000 0.000 0.196 47 E C 2.199 178.928 176.600 0.214 0.000 1.000 47 E CA 1.227 57.766 56.400 0.231 0.000 0.804 47 E CB -0.228 29.600 29.700 0.213 0.000 0.740 47 E HN 0.566 nan 8.360 nan 0.000 0.454 48 Q N -0.243 119.584 119.800 0.044 0.000 2.061 48 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 48 Q C 2.176 178.182 176.000 0.012 0.000 0.984 48 Q CA 1.803 57.600 55.803 -0.010 0.000 0.846 48 Q CB -0.217 28.443 28.738 -0.130 0.000 0.902 48 Q HN 0.398 nan 8.270 nan 0.000 0.421 49 H N -0.870 118.126 119.070 -0.123 0.000 2.319 49 H HA -0.167 4.389 4.556 0.000 0.000 0.299 49 H C 0.436 175.672 175.328 -0.155 0.000 1.092 49 H CA 1.761 57.712 56.048 -0.162 0.000 1.302 49 H CB -0.009 29.653 29.762 -0.167 0.000 1.373 49 H HN 0.257 nan 8.280 nan 0.000 0.497 50 Y N 1.059 121.518 120.300 0.265 0.000 2.718 50 Y HA 0.073 4.623 4.550 0.000 0.000 0.322 50 Y C 1.693 177.896 175.900 0.505 0.000 1.122 50 Y CA -0.333 57.975 58.100 0.347 0.000 1.348 50 Y CB 0.130 38.733 38.460 0.238 0.000 1.174 50 Y HN 0.373 nan 8.280 nan 0.000 0.523 51 K N -0.282 120.340 120.400 0.369 0.000 2.209 51 K HA -0.193 4.127 4.320 0.000 0.000 0.204 51 K C 0.905 177.578 176.600 0.123 0.000 1.048 51 K CA 1.845 58.254 56.287 0.204 0.000 0.940 51 K CB -0.105 32.442 32.500 0.079 0.000 0.729 51 K HN 0.386 nan 8.250 nan 0.000 0.451 52 E N 0.378 120.685 120.200 0.180 0.000 2.418 52 E HA -0.075 4.275 4.350 0.000 0.000 0.197 52 E C 0.854 177.388 176.600 -0.110 0.000 1.026 52 E CA 0.556 56.950 56.400 -0.011 0.000 0.862 52 E CB 0.042 29.685 29.700 -0.094 0.000 0.799 52 E HN 0.576 nan 8.360 nan 0.000 0.518 53 H N -0.888 118.250 119.070 0.115 0.000 2.542 53 H HA 0.132 4.688 4.556 0.000 0.000 0.283 53 H C 1.724 176.935 175.328 -0.195 0.000 1.059 53 H CA 0.474 56.568 56.048 0.076 0.000 1.162 53 H CB 0.610 30.561 29.762 0.315 0.000 1.539 53 H HN 0.112 nan 8.280 nan 0.000 0.543 54 S N 0.562 116.027 115.700 -0.391 0.000 2.537 54 S HA -0.099 4.371 4.470 0.000 0.000 0.240 54 S C 1.220 175.447 174.600 -0.621 0.000 0.981 54 S CA 0.792 58.320 58.200 -1.120 0.000 0.948 54 S CB -0.073 62.600 63.200 -0.878 0.000 0.759 54 S HN 0.460 nan 8.310 nan 0.000 0.531 55 E N 0.240 120.244 120.200 -0.327 0.000 2.498 55 E HA 0.162 4.512 4.350 0.000 0.000 0.203 55 E C -0.173 176.322 176.600 -0.176 0.000 1.013 55 E CA -0.236 56.038 56.400 -0.210 0.000 0.927 55 E CB 0.266 29.878 29.700 -0.148 0.000 1.012 55 E HN 0.494 nan 8.360 nan 0.000 0.482 56 Q N 0.537 120.194 119.800 -0.239 0.000 2.306 56 Q HA 0.104 4.444 4.340 0.000 0.000 0.241 56 Q C 1.256 177.084 176.000 -0.285 0.000 0.948 56 Q CA 0.026 55.623 55.803 -0.343 0.000 0.886 56 Q CB 1.412 29.656 28.738 -0.822 0.000 1.227 56 Q HN 0.105 nan 8.270 nan 0.000 0.457 57 S N 0.328 115.920 115.700 -0.181 0.000 2.474 57 S HA -0.159 4.311 4.470 0.000 0.000 0.235 57 S C 1.410 176.019 174.600 0.015 0.000 0.997 57 S CA 1.226 59.402 58.200 -0.040 0.000 0.949 57 S CB -0.446 62.772 63.200 0.030 0.000 0.766 57 S HN 0.693 nan 8.310 nan 0.000 0.517 58 Y N -0.974 119.374 120.300 0.081 0.000 2.462 58 Y HA 0.448 4.998 4.550 0.000 0.000 0.261 58 Y C 1.655 177.582 175.900 0.044 0.000 1.146 58 Y CA -1.306 56.816 58.100 0.037 0.000 1.283 58 Y CB -0.816 37.642 38.460 -0.002 0.000 1.090 58 Y HN 0.164 nan 8.280 nan 0.000 0.526 59 F N 2.446 122.249 119.950 -0.246 0.000 2.065 59 F HA -0.265 4.262 4.527 0.000 0.000 0.298 59 F C 1.890 177.685 175.800 -0.009 0.000 1.112 59 F CA 2.204 60.129 58.000 -0.124 0.000 1.212 59 F CB -0.336 38.573 39.000 -0.152 0.000 0.975 59 F HN 0.042 nan 8.300 nan 0.000 0.476 60 N N 0.535 119.270 118.700 0.057 0.000 2.142 60 N HA -0.172 4.568 4.740 0.000 0.000 0.186 60 N C 1.482 176.948 175.510 -0.073 0.000 1.023 60 N CA 1.587 54.620 53.050 -0.028 0.000 0.852 60 N CB -0.644 37.900 38.487 0.094 0.000 0.998 60 N HN 0.407 nan 8.380 nan 0.000 0.424 61 D N 0.560 120.954 120.400 -0.011 0.000 2.144 61 D HA -0.111 4.529 4.640 0.000 0.000 0.200 61 D C 1.590 177.891 176.300 0.002 0.000 0.978 61 D CA 0.501 54.505 54.000 0.006 0.000 0.833 61 D CB -0.286 40.531 40.800 0.028 0.000 0.961 61 D HN 0.368 nan 8.370 nan 0.000 0.470 62 N N 0.529 119.206 118.700 -0.039 0.000 2.142 62 N HA -0.129 4.611 4.740 0.000 0.000 0.186 62 N C 1.837 177.306 175.510 -0.068 0.000 1.023 62 N CA 0.894 53.915 53.050 -0.048 0.000 0.852 62 N CB -0.005 38.381 38.487 -0.169 0.000 0.998 62 N HN 0.105 nan 8.380 nan 0.000 0.424 63 C N 1.137 120.292 119.300 -0.241 0.000 2.413 63 C HA -0.097 4.363 4.460 0.000 0.000 0.276 63 C C 2.268 177.200 174.990 -0.096 0.000 1.248 63 C CA 0.452 59.341 59.018 -0.216 0.000 1.742 63 C CB -1.087 26.436 27.740 -0.362 0.000 2.017 63 C HN 0.514 nan 8.230 nan 0.000 0.481 64 D N -0.177 120.191 120.400 -0.053 0.000 2.123 64 D HA -0.146 4.494 4.640 0.000 0.000 0.196 64 D C 1.767 178.086 176.300 0.032 0.000 0.992 64 D CA 1.271 55.267 54.000 -0.008 0.000 0.833 64 D CB -0.557 40.253 40.800 0.015 0.000 0.954 64 D HN 0.607 nan 8.370 nan 0.000 0.455 65 F N 0.981 120.891 119.950 -0.067 0.000 2.134 65 F HA -0.180 4.347 4.527 0.000 0.000 0.299 65 F C 2.148 177.922 175.800 -0.043 0.000 1.097 65 F CA 1.052 59.023 58.000 -0.049 0.000 1.264 65 F CB -0.049 38.920 39.000 -0.053 0.000 1.001 65 F HN -0.204 nan 8.300 nan 0.000 0.479 66 M N -0.194 119.229 119.600 -0.295 0.000 2.446 66 M HA -0.073 4.407 4.480 0.000 0.000 0.263 66 M C 1.715 177.832 176.300 -0.304 0.000 1.066 66 M CA 0.728 55.799 55.300 -0.381 0.000 1.087 66 M CB -0.831 31.701 32.600 -0.115 0.000 1.406 66 M HN 0.184 nan 8.290 nan 0.000 0.459 67 V N -0.240 119.542 119.914 -0.220 0.000 3.528 67 V HA 0.006 4.126 4.120 0.000 0.000 0.294 67 V C 1.869 177.874 176.094 -0.149 0.000 1.404 67 V CA 0.900 63.101 62.300 -0.164 0.000 1.065 67 V CB 0.127 31.883 31.823 -0.111 0.000 0.904 67 V HN 0.510 nan 8.190 nan 0.000 0.435 68 S N -0.445 115.155 115.700 -0.168 0.000 2.607 68 S HA 0.347 4.817 4.470 0.000 0.000 0.224 68 S C 0.819 175.354 174.600 -0.108 0.000 0.969 68 S CA 0.558 58.698 58.200 -0.101 0.000 0.927 68 S CB 0.313 63.492 63.200 -0.035 0.000 0.772 68 S HN 0.645 nan 8.310 nan 0.000 0.533 69 G N 0.393 109.090 108.800 -0.172 0.000 2.548 69 G HA2 0.556 4.516 3.960 0.000 0.000 0.301 69 G HA3 0.556 4.516 3.960 0.000 0.000 0.301 69 G C -3.582 171.156 174.900 -0.269 0.000 1.349 69 G CA -1.253 43.746 45.100 -0.168 0.000 0.792 69 G HN 0.058 nan 8.290 nan 0.000 0.481 70 P HA 0.470 nan 4.420 nan 0.000 0.271 70 P C -0.218 176.785 177.300 -0.495 0.000 1.233 70 P CA -0.187 62.500 63.100 -0.688 0.000 0.789 70 P CB 0.783 31.733 31.700 -1.249 0.000 0.951 71 I N -2.411 117.940 120.570 -0.366 0.000 2.969 71 I HA 0.617 4.787 4.170 0.000 0.000 0.307 71 I C -1.307 174.880 176.117 0.117 0.000 1.149 71 I CA -1.398 59.887 61.300 -0.026 0.000 1.008 71 I CB 2.292 40.167 38.000 -0.208 0.000 1.232 71 I HN 0.085 nan 8.210 nan 0.000 0.435 72 I N 3.171 123.894 120.570 0.255 0.000 2.406 72 I HA 0.341 4.511 4.170 0.000 0.000 0.290 72 I C -0.094 176.058 176.117 0.058 0.000 0.999 72 I CA -0.504 60.956 61.300 0.265 0.000 1.124 72 I CB 2.247 40.456 38.000 0.349 0.000 1.289 72 I HN 0.753 nan 8.210 nan 0.000 0.441 73 S N 7.278 123.031 115.700 0.088 0.000 2.442 73 S HA 0.787 5.257 4.470 0.000 0.000 0.297 73 S C -0.674 174.065 174.600 0.233 0.000 1.131 73 S CA -0.608 57.563 58.200 -0.050 0.000 1.092 73 S CB 1.050 64.090 63.200 -0.267 0.000 0.998 73 S HN 0.457 nan 8.310 nan 0.000 0.478 74 I N 2.245 122.882 120.570 0.111 0.000 2.647 74 I HA 0.450 4.620 4.170 0.000 0.000 0.295 74 I C -1.059 174.967 176.117 -0.152 0.000 1.078 74 I CA -1.303 59.961 61.300 -0.060 0.000 1.048 74 I CB 2.452 40.260 38.000 -0.321 0.000 1.239 74 I HN 0.389 nan 8.210 nan 0.000 0.421 75 V N 5.520 125.221 119.914 -0.356 0.000 2.334 75 V HA 0.349 4.469 4.120 0.000 0.000 0.281 75 V C -0.852 175.065 176.094 -0.295 0.000 1.016 75 V CA -0.513 61.608 62.300 -0.298 0.000 0.832 75 V CB 0.806 32.377 31.823 -0.420 0.000 0.999 75 V HN 0.438 nan 8.190 nan 0.000 0.439 76 Y N 2.897 123.164 120.300 -0.055 0.000 2.334 76 Y HA 0.541 5.091 4.550 0.000 0.000 0.328 76 Y C 0.479 176.379 175.900 0.001 0.000 1.130 76 Y CA -0.282 57.800 58.100 -0.030 0.000 1.163 76 Y CB 1.635 40.041 38.460 -0.091 0.000 1.207 76 Y HN 0.606 nan 8.280 nan 0.000 0.471 77 E N 1.779 122.140 120.200 0.269 0.000 2.248 77 E HA 0.712 5.062 4.350 0.000 0.000 0.267 77 E C -0.843 175.964 176.600 0.346 0.000 0.877 77 E CA -0.650 55.881 56.400 0.219 0.000 0.759 77 E CB 1.807 31.579 29.700 0.120 0.000 1.182 77 E HN 0.866 nan 8.360 nan 0.000 0.418 78 G N 1.420 110.428 108.800 0.346 0.000 2.356 78 G HA2 0.135 4.095 3.960 0.000 0.000 0.294 78 G HA3 0.135 4.095 3.960 0.000 0.000 0.294 78 G C -1.042 174.018 174.900 0.267 0.000 1.423 78 G CA -0.799 44.492 45.100 0.319 0.000 0.806 78 G HN 0.374 nan 8.290 nan 0.000 0.527 79 T N 1.131 115.758 114.554 0.122 0.000 2.829 79 T HA 0.329 4.679 4.350 0.000 0.000 0.293 79 T C 0.649 175.465 174.700 0.194 0.000 0.970 79 T CA 1.887 64.048 62.100 0.103 0.000 1.168 79 T CB 0.509 69.386 68.868 0.015 0.000 0.911 79 T HN 1.100 nan 8.240 nan 0.000 0.535 80 D N 1.808 122.297 120.400 0.148 0.000 2.772 80 D HA -0.243 4.397 4.640 0.000 0.000 0.233 80 D C 1.134 177.534 176.300 0.167 0.000 1.143 80 D CA 0.807 54.886 54.000 0.131 0.000 0.700 80 D CB -1.041 39.821 40.800 0.104 0.000 1.076 80 D HN 0.667 nan 8.370 nan 0.000 0.430 81 A N -0.186 122.740 122.820 0.177 0.000 1.902 81 A HA -0.129 4.191 4.320 0.000 0.000 0.217 81 A C 2.453 179.943 177.584 -0.157 0.000 1.181 81 A CA 1.529 53.549 52.037 -0.028 0.000 0.623 81 A CB -0.443 18.543 19.000 -0.023 0.000 0.818 81 A HN 0.546 nan 8.150 nan 0.000 0.443 82 I N -0.821 119.719 120.570 -0.051 0.000 2.127 82 I HA -0.257 3.913 4.170 0.000 0.000 0.241 82 I C 2.891 178.970 176.117 -0.062 0.000 1.075 82 I CA 1.765 63.033 61.300 -0.054 0.000 1.334 82 I CB -0.357 37.638 38.000 -0.008 0.000 1.040 82 I HN 0.429 nan 8.210 nan 0.000 0.405 83 S N 0.461 116.147 115.700 -0.024 0.000 2.355 83 S HA -0.148 4.322 4.470 0.000 0.000 0.222 83 S C 2.118 176.705 174.600 -0.022 0.000 1.031 83 S CA 1.159 59.351 58.200 -0.014 0.000 0.993 83 S CB -0.057 63.151 63.200 0.013 0.000 0.859 83 S HN 0.221 nan 8.310 nan 0.000 0.453 84 K N 0.894 121.293 120.400 -0.001 0.000 2.057 84 K HA 0.041 4.361 4.320 0.000 0.000 0.207 84 K C 2.024 178.580 176.600 -0.073 0.000 1.049 84 K CA 1.192 57.501 56.287 0.037 0.000 0.931 84 K CB -0.575 32.078 32.500 0.255 0.000 0.714 84 K HN 0.491 nan 8.250 nan 0.000 0.440 85 I N 0.547 120.970 120.570 -0.246 0.000 2.617 85 I HA -0.153 4.017 4.170 0.000 0.000 0.256 85 I C 2.580 178.598 176.117 -0.165 0.000 1.167 85 I CA 0.451 61.573 61.300 -0.296 0.000 1.469 85 I CB -0.076 37.640 38.000 -0.473 0.000 1.098 85 I HN 0.066 nan 8.210 nan 0.000 0.436 86 R N 1.172 121.598 120.500 -0.123 0.000 2.096 86 R HA -0.090 4.250 4.340 0.000 0.000 0.235 86 R C 2.294 178.560 176.300 -0.057 0.000 1.127 86 R CA 1.369 57.417 56.100 -0.086 0.000 0.968 86 R CB -0.261 30.001 30.300 -0.063 0.000 0.861 86 R HN 0.342 nan 8.270 nan 0.000 0.440 87 R N -0.107 120.367 120.500 -0.043 0.000 2.115 87 R HA -0.087 4.253 4.340 0.000 0.000 0.230 87 R C 2.140 178.425 176.300 -0.025 0.000 1.111 87 R CA 0.719 56.806 56.100 -0.023 0.000 0.976 87 R CB -0.251 30.046 30.300 -0.005 0.000 0.870 87 R HN 0.042 nan 8.270 nan 0.000 0.445 88 L N 1.408 122.608 121.223 -0.039 0.000 2.056 88 L HA -0.172 4.168 4.340 0.000 0.000 0.207 88 L C 2.467 179.312 176.870 -0.042 0.000 1.078 88 L CA 1.724 56.541 54.840 -0.038 0.000 0.749 88 L CB -0.846 41.178 42.059 -0.059 0.000 0.901 88 L HN 0.214 nan 8.230 nan 0.000 0.433 89 Q N -0.504 119.262 119.800 -0.056 0.000 2.061 89 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 89 Q C 1.307 177.291 176.000 -0.026 0.000 0.984 89 Q CA 1.317 57.095 55.803 -0.042 0.000 0.846 89 Q CB -0.213 28.492 28.738 -0.054 0.000 0.902 89 Q HN 0.533 nan 8.270 nan 0.000 0.421 90 G N 1.198 109.984 108.800 -0.025 0.000 2.578 90 G HA2 -0.383 3.577 3.960 0.000 0.000 0.275 90 G HA3 -0.383 3.577 3.960 0.000 0.000 0.275 90 G C -0.369 174.525 174.900 -0.011 0.000 1.271 90 G CA 0.252 45.343 45.100 -0.016 0.000 0.941 90 G HN 0.870 nan 8.290 nan 0.000 0.564 91 N N -1.750 116.944 118.700 -0.010 0.000 2.774 91 N HA 0.575 5.315 4.740 0.000 0.000 0.264 91 N C 1.090 176.593 175.510 -0.012 0.000 1.415 91 N CA -0.312 52.732 53.050 -0.010 0.000 0.815 91 N CB 0.723 39.205 38.487 -0.008 0.000 1.514 91 N HN 1.339 nan 8.380 nan 0.000 0.523 92 I N -2.395 118.165 120.570 -0.017 0.000 3.176 92 I HA 0.093 4.263 4.170 0.000 0.000 0.275 92 I C 0.516 176.624 176.117 -0.016 0.000 1.298 92 I CA 0.787 62.076 61.300 -0.019 0.000 1.445 92 I CB -0.304 37.680 38.000 -0.027 0.000 1.075 92 I HN 0.388 nan 8.210 nan 0.000 0.482 93 L N 1.018 122.233 121.223 -0.013 0.000 2.416 93 L HA 0.109 4.449 4.340 0.000 0.000 0.216 93 L C 1.130 177.994 176.870 -0.009 0.000 1.098 93 L CA 0.598 55.431 54.840 -0.011 0.000 0.840 93 L CB -0.037 42.016 42.059 -0.010 0.000 0.981 93 L HN 0.413 nan 8.230 nan 0.000 0.462 94 T N -1.515 113.034 114.554 -0.008 0.000 2.853 94 T HA 0.433 4.784 4.350 0.000 0.000 0.317 94 T C -2.580 172.116 174.700 -0.007 0.000 1.059 94 T CA -2.184 59.912 62.100 -0.007 0.000 0.954 94 T CB 1.033 69.897 68.868 -0.006 0.000 0.994 94 T HN -0.229 nan 8.240 nan 0.000 0.479 95 P HA 0.390 nan 4.420 nan 0.000 0.269 95 P C 1.237 178.534 177.300 -0.006 0.000 1.215 95 P CA 0.895 63.992 63.100 -0.006 0.000 0.780 95 P CB 0.463 32.160 31.700 -0.006 0.000 0.898 96 G N 0.330 109.126 108.800 -0.006 0.000 2.259 96 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 96 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 96 G C 0.370 175.266 174.900 -0.006 0.000 1.001 96 G CA 0.281 45.378 45.100 -0.005 0.000 0.627 96 G HN 0.842 nan 8.290 nan 0.000 0.501 97 T N -1.052 113.497 114.554 -0.008 0.000 2.897 97 T HA 0.744 5.094 4.350 0.000 0.000 0.278 97 T C 1.709 176.402 174.700 -0.012 0.000 0.981 97 T CA -0.115 61.978 62.100 -0.011 0.000 0.973 97 T CB 1.615 70.476 68.868 -0.012 0.000 1.092 97 T HN 0.197 nan 8.240 nan 0.000 0.543 98 I N 0.325 120.887 120.570 -0.015 0.000 2.127 98 I HA -0.150 4.020 4.170 0.000 0.000 0.241 98 I C 3.161 179.273 176.117 -0.009 0.000 1.075 98 I CA 1.393 62.685 61.300 -0.013 0.000 1.334 98 I CB -0.334 37.656 38.000 -0.017 0.000 1.040 98 I HN 0.647 nan 8.210 nan 0.000 0.405 99 R N 0.497 120.992 120.500 -0.009 0.000 2.092 99 R HA -0.086 4.254 4.340 0.000 0.000 0.231 99 R C 2.414 178.708 176.300 -0.010 0.000 1.119 99 R CA 1.317 57.412 56.100 -0.007 0.000 0.970 99 R CB -0.651 29.645 30.300 -0.007 0.000 0.864 99 R HN 0.474 nan 8.270 nan 0.000 0.440 100 G N 0.986 109.780 108.800 -0.010 0.000 2.422 100 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 100 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 100 G C 0.844 175.739 174.900 -0.009 0.000 1.146 100 G CA 0.960 46.054 45.100 -0.010 0.000 0.769 100 G HN 0.225 nan 8.290 nan 0.000 0.547 101 D N -0.177 120.218 120.400 -0.008 0.000 2.213 101 D HA 0.086 4.726 4.640 0.000 0.000 0.205 101 D C 2.326 178.622 176.300 -0.007 0.000 0.961 101 D CA 0.498 54.493 54.000 -0.008 0.000 0.853 101 D CB 0.243 41.038 40.800 -0.007 0.000 0.967 101 D HN 0.349 nan 8.370 nan 0.000 0.496 102 L N -0.780 120.438 121.223 -0.007 0.000 2.878 102 L HA 0.424 4.764 4.340 0.000 0.000 0.253 102 L C 0.570 177.437 176.870 -0.005 0.000 1.135 102 L CA -0.174 54.663 54.840 -0.006 0.000 0.943 102 L CB 0.706 42.762 42.059 -0.005 0.000 1.307 102 L HN -0.169 nan 8.230 nan 0.000 0.545 103 A N 0.246 123.061 122.820 -0.009 0.000 2.380 103 A HA 0.681 5.001 4.320 0.000 0.000 0.315 103 A C -0.521 177.050 177.584 -0.022 0.000 1.101 103 A CA -0.271 51.758 52.037 -0.013 0.000 0.771 103 A CB 1.335 20.328 19.000 -0.012 0.000 1.287 103 A HN 0.089 nan 8.150 nan 0.000 0.436 104 N N 0.261 118.942 118.700 -0.032 0.000 2.577 104 N HA 0.240 4.980 4.740 0.000 0.000 0.285 104 N C -1.725 173.753 175.510 -0.053 0.000 1.658 104 N CA -0.042 52.987 53.050 -0.036 0.000 0.865 104 N CB 0.512 38.982 38.487 -0.028 0.000 1.419 104 N HN 0.684 nan 8.380 nan 0.000 0.495 105 D N -0.757 119.600 120.400 -0.072 0.000 2.661 105 D HA 0.280 4.920 4.640 0.000 0.000 0.228 105 D C 0.334 176.562 176.300 -0.119 0.000 1.183 105 D CA -0.611 53.327 54.000 -0.103 0.000 0.844 105 D CB 1.567 42.282 40.800 -0.142 0.000 1.555 105 D HN 0.002 nan 8.370 nan 0.000 0.453 106 I N 1.938 122.427 120.570 -0.134 0.000 3.111 106 I HA 0.190 4.360 4.170 0.000 0.000 0.272 106 I C 1.651 177.642 176.117 -0.211 0.000 1.268 106 I CA 1.061 62.270 61.300 -0.152 0.000 1.467 106 I CB -0.044 37.871 38.000 -0.142 0.000 1.087 106 I HN 0.410 nan 8.210 nan 0.000 0.467 107 R N 0.114 120.465 120.500 -0.249 0.000 2.197 107 R HA 0.215 4.555 4.340 0.000 0.000 0.188 107 R C 0.259 176.288 176.300 -0.452 0.000 1.015 107 R CA -0.034 55.863 56.100 -0.338 0.000 1.132 107 R CB 0.217 30.291 30.300 -0.378 0.000 1.134 107 R HN 0.244 nan 8.270 nan 0.000 0.560 108 E N 2.656 122.539 120.200 -0.529 0.000 1.852 108 E HA 0.017 4.367 4.350 0.000 0.000 0.276 108 E C -0.781 175.738 176.600 -0.136 0.000 1.163 108 E CA -0.122 55.974 56.400 -0.508 0.000 1.117 108 E CB 0.266 29.678 29.700 -0.481 0.000 1.124 108 E HN 0.376 nan 8.360 nan 0.000 0.458 109 N N 3.052 121.735 118.700 -0.028 0.000 2.282 109 N HA 0.115 4.855 4.740 0.000 0.000 0.240 109 N C 0.705 176.258 175.510 0.072 0.000 1.182 109 N CA -0.366 52.693 53.050 0.015 0.000 0.874 109 N CB 0.195 38.678 38.487 -0.005 0.000 1.126 109 N HN 0.418 nan 8.380 nan 0.000 0.516 110 L N -1.892 119.408 121.223 0.128 0.000 3.737 110 L HA -0.275 4.065 4.340 0.000 0.000 0.370 110 L C 0.049 176.978 176.870 0.097 0.000 0.709 110 L CA 1.656 56.560 54.840 0.106 0.000 2.983 110 L CB -0.965 41.123 42.059 0.049 0.000 0.704 110 L HN 0.473 nan 8.230 nan 0.000 0.728 111 I N -1.392 119.239 120.570 0.101 0.000 2.827 111 I HA 0.454 4.624 4.170 0.000 0.000 0.298 111 I C -0.843 175.365 176.117 0.151 0.000 1.235 111 I CA -0.667 60.690 61.300 0.096 0.000 1.021 111 I CB 2.169 40.197 38.000 0.048 0.000 1.259 111 I HN 0.186 nan 8.210 nan 0.000 0.427 112 H N 6.062 125.170 119.070 0.063 0.000 2.524 112 H HA 0.868 5.424 4.556 0.000 0.000 0.353 112 H C -1.495 173.877 175.328 0.075 0.000 1.136 112 H CA -0.299 55.810 56.048 0.102 0.000 1.193 112 H CB 1.942 31.796 29.762 0.154 0.000 1.558 112 H HN 0.747 nan 8.280 nan 0.000 0.515 113 A N 3.342 125.766 122.820 -0.660 0.000 2.422 113 A HA 0.467 4.787 4.320 0.000 0.000 0.302 113 A C -0.554 176.703 177.584 -0.546 0.000 1.041 113 A CA -0.784 50.989 52.037 -0.440 0.000 0.708 113 A CB 1.273 20.158 19.000 -0.191 0.000 1.257 113 A HN 0.778 nan 8.150 nan 0.000 0.414 114 S N 1.172 116.768 115.700 -0.173 0.000 2.561 114 S HA 0.095 4.565 4.470 0.000 0.000 0.294 114 S C 0.684 175.256 174.600 -0.045 0.000 1.294 114 S CA 0.951 59.149 58.200 -0.004 0.000 1.055 114 S CB 0.369 63.620 63.200 0.084 0.000 0.819 114 S HN 0.822 nan 8.310 nan 0.000 0.503 115 D N -0.566 119.836 120.400 0.003 0.000 2.398 115 D HA 0.121 4.761 4.640 0.000 0.000 0.210 115 D C 0.367 176.677 176.300 0.017 0.000 1.094 115 D CA -0.064 53.938 54.000 0.003 0.000 0.839 115 D CB 0.066 40.880 40.800 0.023 0.000 0.963 115 D HN 0.417 nan 8.370 nan 0.000 0.506 116 S N -1.413 114.303 115.700 0.027 0.000 2.625 116 S HA 0.295 4.765 4.470 0.000 0.000 0.271 116 S C 0.598 175.216 174.600 0.031 0.000 1.161 116 S CA -0.808 57.408 58.200 0.026 0.000 0.820 116 S CB 1.792 65.009 63.200 0.028 0.000 1.137 116 S HN -0.123 nan 8.310 nan 0.000 0.470 117 E N 0.809 121.025 120.200 0.028 0.000 2.070 117 E HA -0.206 4.144 4.350 0.000 0.000 0.197 117 E C 0.777 177.398 176.600 0.035 0.000 1.004 117 E CA 1.798 58.217 56.400 0.031 0.000 0.805 117 E CB -0.272 29.445 29.700 0.027 0.000 0.744 117 E HN 0.638 nan 8.360 nan 0.000 0.451 118 D N 0.408 120.827 120.400 0.031 0.000 2.117 118 D HA -0.109 4.531 4.640 0.000 0.000 0.197 118 D C 2.261 178.583 176.300 0.037 0.000 0.987 118 D CA 1.643 55.662 54.000 0.031 0.000 0.829 118 D CB -0.184 40.630 40.800 0.023 0.000 0.961 118 D HN 0.157 nan 8.370 nan 0.000 0.460 119 S N 0.470 116.196 115.700 0.043 0.000 2.436 119 S HA 0.072 4.542 4.470 0.000 0.000 0.228 119 S C 2.129 176.775 174.600 0.077 0.000 1.014 119 S CA 0.803 59.034 58.200 0.052 0.000 0.950 119 S CB 0.017 63.253 63.200 0.060 0.000 0.784 119 S HN 0.219 nan 8.310 nan 0.000 0.504 120 A N 1.851 124.716 122.820 0.076 0.000 1.877 120 A HA 0.076 4.396 4.320 0.000 0.000 0.216 120 A C 2.399 180.042 177.584 0.098 0.000 1.186 120 A CA 1.619 53.711 52.037 0.093 0.000 0.620 120 A CB -1.197 17.843 19.000 0.066 0.000 0.822 120 A HN 0.408 nan 8.150 nan 0.000 0.443 121 V N 0.542 120.500 119.914 0.073 0.000 2.261 121 V HA -0.267 3.853 4.120 0.000 0.000 0.246 121 V C 2.420 178.562 176.094 0.080 0.000 1.047 121 V CA 2.583 64.926 62.300 0.071 0.000 1.015 121 V CB -0.790 31.063 31.823 0.050 0.000 0.642 121 V HN 0.685 nan 8.190 nan 0.000 0.446 122 D N -0.087 120.352 120.400 0.065 0.000 2.104 122 D HA -0.195 4.445 4.640 0.000 0.000 0.194 122 D C 2.198 178.547 176.300 0.083 0.000 0.994 122 D CA 1.729 55.761 54.000 0.053 0.000 0.830 122 D CB -0.102 40.713 40.800 0.025 0.000 0.959 122 D HN 0.558 nan 8.370 nan 0.000 0.452 123 E N -0.425 119.848 120.200 0.121 0.000 2.106 123 E HA -0.108 4.242 4.350 0.000 0.000 0.192 123 E C 2.380 179.206 176.600 0.378 0.000 0.984 123 E CA 0.504 57.044 56.400 0.234 0.000 0.806 123 E CB -0.014 29.839 29.700 0.255 0.000 0.750 123 E HN 0.412 nan 8.360 nan 0.000 0.458 124 I N 1.184 121.933 120.570 0.298 0.000 2.286 124 I HA -0.269 3.901 4.170 0.000 0.000 0.248 124 I C 2.602 178.927 176.117 0.347 0.000 1.115 124 I CA 1.282 62.793 61.300 0.351 0.000 1.392 124 I CB -0.291 37.831 38.000 0.203 0.000 1.065 124 I HN 0.144 nan 8.210 nan 0.000 0.418 125 S N 0.837 116.660 115.700 0.205 0.000 2.406 125 S HA -0.052 4.418 4.470 0.000 0.000 0.228 125 S C 1.961 176.605 174.600 0.074 0.000 1.020 125 S CA 0.540 58.825 58.200 0.141 0.000 0.965 125 S CB -0.632 62.617 63.200 0.081 0.000 0.798 125 S HN 0.391 nan 8.310 nan 0.000 0.488 126 I N -0.236 120.343 120.570 0.015 0.000 2.179 126 I HA -0.133 4.037 4.170 0.000 0.000 0.242 126 I C 2.275 178.179 176.117 -0.353 0.000 1.088 126 I CA 1.588 62.755 61.300 -0.221 0.000 1.357 126 I CB -0.361 37.426 38.000 -0.355 0.000 1.051 126 I HN 0.362 nan 8.210 nan 0.000 0.409 127 W N -0.467 120.845 121.300 0.021 0.000 2.576 127 W HA 0.057 4.717 4.660 0.000 0.000 0.270 127 W C 0.572 176.880 176.519 -0.352 0.000 1.255 127 W CA 0.012 57.274 57.345 -0.138 0.000 1.314 127 W CB 0.064 29.461 29.460 -0.105 0.000 1.101 127 W HN -0.111 nan 8.180 nan 0.000 0.595 128 F N 0.716 120.834 119.950 0.280 0.000 2.584 128 F HA 0.288 4.815 4.527 0.000 0.000 0.328 128 F C -1.678 174.192 175.800 0.116 0.000 1.407 128 F CA -2.056 56.062 58.000 0.196 0.000 1.145 128 F CB 0.645 39.749 39.000 0.175 0.000 1.440 128 F HN -0.275 nan 8.300 nan 0.000 0.580 129 P HA -0.182 nan 4.420 nan 0.000 0.223 129 P C 0.988 178.352 177.300 0.107 0.000 1.151 129 P CA 1.131 64.296 63.100 0.108 0.000 0.787 129 P CB 0.141 31.869 31.700 0.046 0.000 0.788 130 E N 0.628 120.905 120.200 0.129 0.000 2.401 130 E HA -0.028 4.322 4.350 0.000 0.000 0.203 130 E C -0.205 176.460 176.600 0.108 0.000 1.229 130 E CA 0.387 56.850 56.400 0.106 0.000 1.000 130 E CB -1.520 28.245 29.700 0.109 0.000 1.052 130 E HN 0.059 nan 8.360 nan 0.000 0.497 131 T N 0.000 114.623 114.554 0.115 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.157 62.100 0.094 0.000 1.349 131 T CB 0.000 68.905 68.868 0.062 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658