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 3fbb_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN 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 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.927 174.900 0.044 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 1 L N 0.865 122.114 121.223 0.044 0.000 2.485 1 L HA 0.293 4.632 4.340 -0.002 0.000 0.275 1 L C 0.464 177.374 176.870 0.067 0.000 1.207 1 L CA 0.434 55.312 54.840 0.062 0.000 0.855 1 L CB 0.468 42.559 42.059 0.053 0.000 1.114 1 L HN 0.538 nan 8.230 nan 0.000 0.485 2 Q N 2.910 122.764 119.800 0.090 0.000 2.484 2 Q HA 0.589 4.928 4.340 -0.002 0.000 0.285 2 Q C -1.147 174.904 176.000 0.085 0.000 1.097 2 Q CA -1.045 54.803 55.803 0.075 0.000 0.802 2 Q CB 2.974 31.752 28.738 0.068 0.000 1.444 2 Q HN 0.517 nan 8.270 nan 0.000 0.429 3 R N 0.178 120.716 120.500 0.063 0.000 2.778 3 R HA 0.716 5.055 4.340 -0.002 0.000 0.277 3 R C -0.738 175.594 176.300 0.054 0.000 0.977 3 R CA -0.675 55.462 56.100 0.061 0.000 0.950 3 R CB 2.207 32.529 30.300 0.036 0.000 1.165 3 R HN 0.581 nan 8.270 nan 0.000 0.474 4 T N 0.843 115.432 114.554 0.059 0.000 2.868 4 T HA 0.452 4.801 4.350 -0.002 0.000 0.306 4 T C -1.733 173.027 174.700 0.099 0.000 1.224 4 T CA -0.691 61.448 62.100 0.064 0.000 1.012 4 T CB 1.665 70.541 68.868 0.013 0.000 1.221 4 T HN 0.407 nan 8.240 nan 0.000 0.499 5 L N 3.922 125.231 121.223 0.142 0.000 2.296 5 L HA 0.842 5.181 4.340 -0.002 0.000 0.286 5 L C -1.132 175.864 176.870 0.209 0.000 1.023 5 L CA -0.363 54.590 54.840 0.188 0.000 0.812 5 L CB 1.256 43.486 42.059 0.284 0.000 1.223 5 L HN 0.473 nan 8.230 nan 0.000 0.421 6 V N 6.223 126.236 119.914 0.165 0.000 2.513 6 V HA 0.475 4.593 4.120 -0.002 0.000 0.299 6 V C -0.191 175.926 176.094 0.038 0.000 1.035 6 V CA -0.574 61.821 62.300 0.159 0.000 0.889 6 V CB 1.846 33.813 31.823 0.241 0.000 0.988 6 V HN 0.601 nan 8.190 nan 0.000 0.440 7 L N 5.208 126.445 121.223 0.023 0.000 2.322 7 L HA 0.568 4.907 4.340 -0.002 0.000 0.281 7 L C -0.653 176.207 176.870 -0.017 0.000 1.014 7 L CA -0.717 54.035 54.840 -0.148 0.000 0.815 7 L CB 1.808 43.637 42.059 -0.383 0.000 1.247 7 L HN 0.381 nan 8.230 nan 0.000 0.421 8 I N 3.238 123.812 120.570 0.007 0.000 2.337 8 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 8 I C 0.485 176.657 176.117 0.093 0.000 1.046 8 I CA -0.242 61.092 61.300 0.057 0.000 1.324 8 I CB 0.685 38.715 38.000 0.051 0.000 1.409 8 I HN 0.611 nan 8.210 nan 0.000 0.494 9 K N 7.525 127.972 120.400 0.078 0.000 2.102 9 K HA 0.267 4.586 4.320 -0.002 0.000 0.244 9 K C -1.517 175.149 176.600 0.109 0.000 1.021 9 K CA -1.319 54.988 56.287 0.032 0.000 0.913 9 K CB 0.440 32.992 32.500 0.086 0.000 1.062 9 K HN 0.194 nan 8.250 nan 0.000 0.485 10 P HA -0.182 nan 4.420 nan 0.000 0.220 10 P C 0.466 177.895 177.300 0.215 0.000 1.148 10 P CA 1.234 64.347 63.100 0.022 0.000 0.803 10 P CB 0.075 31.603 31.700 -0.288 0.000 0.782 11 D N -0.083 120.495 120.400 0.298 0.000 2.178 11 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 11 D C 1.732 178.140 176.300 0.179 0.000 0.980 11 D CA 1.428 55.604 54.000 0.293 0.000 0.842 11 D CB -1.012 39.989 40.800 0.336 0.000 0.948 11 D HN 0.100 nan 8.370 nan 0.000 0.472 12 A N 0.159 123.062 122.820 0.138 0.000 1.933 12 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 12 A C 2.089 179.637 177.584 -0.060 0.000 1.175 12 A CA 0.955 52.991 52.037 -0.002 0.000 0.628 12 A CB -1.048 17.890 19.000 -0.103 0.000 0.814 12 A HN 0.203 nan 8.150 nan 0.000 0.444 13 F N -0.181 119.807 119.950 0.065 0.000 2.113 13 F HA -0.094 4.436 4.527 0.006 0.000 0.297 13 F C 2.536 178.375 175.800 0.064 0.000 1.103 13 F CA 1.596 59.640 58.000 0.072 0.000 1.248 13 F CB -0.213 38.837 39.000 0.083 0.000 0.999 13 F HN 0.210 nan 8.300 nan 0.000 0.475 14 E N 0.492 120.845 120.200 0.254 0.000 2.085 14 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 14 E C 1.927 178.591 176.600 0.107 0.000 0.994 14 E CA 1.151 57.648 56.400 0.162 0.000 0.801 14 E CB -0.091 29.700 29.700 0.151 0.000 0.743 14 E HN 0.389 nan 8.360 nan 0.000 0.453 15 R N -0.398 120.154 120.500 0.087 0.000 2.334 15 R HA 0.116 4.455 4.340 -0.002 0.000 0.220 15 R C 0.450 176.766 176.300 0.027 0.000 0.917 15 R CA 0.274 56.404 56.100 0.050 0.000 1.073 15 R CB 0.388 30.713 30.300 0.042 0.000 1.056 15 R HN -0.073 nan 8.270 nan 0.000 0.506 16 S N 0.380 116.095 115.700 0.024 0.000 3.635 16 S HA -0.128 4.341 4.470 -0.002 0.000 0.328 16 S C 0.436 175.012 174.600 -0.041 0.000 1.135 16 S CA 0.460 58.656 58.200 -0.006 0.000 0.942 16 S CB -1.321 61.886 63.200 0.013 0.000 0.930 16 S HN 0.390 nan 8.310 nan 0.000 0.512 17 L N -0.210 120.974 121.223 -0.065 0.000 2.700 17 L HA 0.173 4.511 4.340 -0.002 0.000 0.234 17 L C 1.858 178.660 176.870 -0.113 0.000 1.156 17 L CA -0.071 54.730 54.840 -0.065 0.000 0.946 17 L CB 0.125 42.163 42.059 -0.036 0.000 1.216 17 L HN 0.283 nan 8.230 nan 0.000 0.493 18 V N 0.561 120.355 119.914 -0.200 0.000 2.295 18 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 18 V C 2.709 178.728 176.094 -0.126 0.000 1.049 18 V CA 2.190 64.330 62.300 -0.267 0.000 1.024 18 V CB -0.631 30.897 31.823 -0.492 0.000 0.648 18 V HN 0.573 nan 8.190 nan 0.000 0.447 19 A N -0.117 122.652 122.820 -0.085 0.000 1.968 19 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 19 A C 2.177 179.748 177.584 -0.023 0.000 1.169 19 A CA 1.787 53.802 52.037 -0.037 0.000 0.638 19 A CB -0.454 18.531 19.000 -0.025 0.000 0.812 19 A HN 0.589 nan 8.150 nan 0.000 0.446 20 E N 0.604 120.785 120.200 -0.031 0.000 2.058 20 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 20 E C 1.646 178.236 176.600 -0.016 0.000 0.997 20 E CA 1.791 58.179 56.400 -0.020 0.000 0.801 20 E CB -0.418 29.270 29.700 -0.021 0.000 0.746 20 E HN 0.638 nan 8.360 nan 0.000 0.450 21 I N -0.116 120.440 120.570 -0.023 0.000 2.202 21 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 21 I C 2.600 178.719 176.117 0.004 0.000 1.091 21 I CA 1.253 62.544 61.300 -0.014 0.000 1.368 21 I CB -0.317 37.671 38.000 -0.019 0.000 1.058 21 I HN 0.184 nan 8.210 nan 0.000 0.410 22 M N 0.447 120.063 119.600 0.026 0.000 2.202 22 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 22 M C 2.322 178.656 176.300 0.057 0.000 1.063 22 M CA 1.936 57.285 55.300 0.082 0.000 1.097 22 M CB -0.793 31.866 32.600 0.098 0.000 1.382 22 M HN 0.409 nan 8.290 nan 0.000 0.413 23 G N 0.037 108.854 108.800 0.027 0.000 2.408 23 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 23 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 23 G C 1.634 176.540 174.900 0.011 0.000 1.150 23 G CA 0.460 45.573 45.100 0.021 0.000 0.776 23 G HN 0.380 nan 8.290 nan 0.000 0.542 24 R N -0.231 120.269 120.500 -0.000 0.000 2.092 24 R HA 0.100 4.439 4.340 -0.002 0.000 0.231 24 R C 2.516 178.811 176.300 -0.008 0.000 1.119 24 R CA 0.951 57.047 56.100 -0.006 0.000 0.970 24 R CB -0.302 29.990 30.300 -0.013 0.000 0.864 24 R HN 0.389 nan 8.270 nan 0.000 0.440 25 I N 0.331 120.873 120.570 -0.046 0.000 2.353 25 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 25 I C 2.451 178.567 176.117 -0.002 0.000 1.119 25 I CA 1.122 62.357 61.300 -0.108 0.000 1.417 25 I CB -0.231 37.510 38.000 -0.433 0.000 1.078 25 I HN 0.225 nan 8.210 nan 0.000 0.421 26 E N 1.538 121.750 120.200 0.021 0.000 2.077 26 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 26 E C 2.028 178.644 176.600 0.026 0.000 0.989 26 E CA 1.229 57.664 56.400 0.059 0.000 0.800 26 E CB 0.136 29.879 29.700 0.073 0.000 0.746 26 E HN 0.386 nan 8.360 nan 0.000 0.452 27 K N 0.170 120.578 120.400 0.014 0.000 2.288 27 K HA -0.091 4.228 4.320 -0.002 0.000 0.201 27 K C 1.839 178.425 176.600 -0.022 0.000 1.048 27 K CA 0.599 56.884 56.287 -0.004 0.000 0.956 27 K CB 0.050 32.549 32.500 -0.002 0.000 0.746 27 K HN -0.060 nan 8.250 nan 0.000 0.461 28 K N 0.976 121.372 120.400 -0.006 0.000 2.505 28 K HA -0.013 4.306 4.320 -0.002 0.000 0.192 28 K C 0.001 176.438 176.600 -0.272 0.000 1.025 28 K CA 0.194 56.448 56.287 -0.054 0.000 1.086 28 K CB -0.049 32.513 32.500 0.103 0.000 0.840 28 K HN 0.154 nan 8.250 nan 0.000 0.514 29 N N -0.847 117.732 118.700 -0.201 0.000 2.937 29 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 29 N C -1.068 174.222 175.510 -0.366 0.000 1.069 29 N CA -0.119 52.776 53.050 -0.259 0.000 0.822 29 N CB -0.927 37.395 38.487 -0.274 0.000 1.122 29 N HN 0.014 nan 8.380 nan 0.000 0.554 30 F N 1.431 121.357 119.950 -0.040 0.000 2.375 30 F HA 0.409 4.932 4.527 -0.007 0.000 0.333 30 F C 0.980 176.845 175.800 0.109 0.000 1.104 30 F CA 0.047 58.041 58.000 -0.009 0.000 1.149 30 F CB 0.772 39.679 39.000 -0.155 0.000 1.190 30 F HN -0.248 nan 8.300 nan 0.000 0.533 31 K N 3.364 123.986 120.400 0.371 0.000 2.270 31 K HA 0.463 4.782 4.320 -0.002 0.000 0.255 31 K C -0.681 176.093 176.600 0.290 0.000 0.936 31 K CA -0.610 55.841 56.287 0.273 0.000 0.809 31 K CB 2.364 34.946 32.500 0.136 0.000 1.131 31 K HN 0.541 nan 8.250 nan 0.000 0.427 32 I N 2.555 123.212 120.570 0.145 0.000 2.517 32 I HA -0.076 4.093 4.170 -0.002 0.000 0.285 32 I C 1.369 177.442 176.117 -0.073 0.000 1.106 32 I CA -0.076 61.162 61.300 -0.103 0.000 1.402 32 I CB 0.511 38.439 38.000 -0.120 0.000 1.399 32 I HN 0.302 nan 8.210 nan 0.000 0.535 33 V N 4.103 123.938 119.914 -0.132 0.000 2.672 33 V HA 0.082 4.201 4.120 -0.002 0.000 0.242 33 V C 0.739 176.728 176.094 -0.174 0.000 1.059 33 V CA 0.949 63.181 62.300 -0.114 0.000 1.081 33 V CB 0.425 32.188 31.823 -0.102 0.000 0.752 33 V HN 0.730 nan 8.190 nan 0.000 0.472 34 S N 0.023 115.541 115.700 -0.304 0.000 2.546 34 S HA 0.792 5.261 4.470 -0.002 0.000 0.274 34 S C -0.864 173.605 174.600 -0.219 0.000 1.121 34 S CA -0.374 57.613 58.200 -0.354 0.000 0.887 34 S CB 2.411 65.061 63.200 -0.916 0.000 1.094 34 S HN 0.314 nan 8.310 nan 0.000 0.474 35 M N 2.674 122.343 119.600 0.116 0.000 2.325 35 M HA 0.482 4.961 4.480 -0.002 0.000 0.285 35 M C -2.398 174.076 176.300 0.291 0.000 1.119 35 M CA -0.346 55.097 55.300 0.238 0.000 0.959 35 M CB 1.524 34.159 32.600 0.057 0.000 1.737 35 M HN 0.551 nan 8.290 nan 0.000 0.486 36 K N 3.438 124.000 120.400 0.270 0.000 2.371 36 K HA 0.514 4.833 4.320 -0.002 0.000 0.251 36 K C -1.767 174.825 176.600 -0.013 0.000 0.934 36 K CA -0.603 55.674 56.287 -0.016 0.000 0.798 36 K CB 2.861 35.172 32.500 -0.316 0.000 1.204 36 K HN 0.583 nan 8.250 nan 0.000 0.427 37 F N 2.347 122.149 119.950 -0.247 0.000 2.410 37 F HA 0.412 4.938 4.527 -0.003 0.000 0.349 37 F C -1.339 174.259 175.800 -0.337 0.000 1.117 37 F CA -0.535 57.376 58.000 -0.147 0.000 1.104 37 F CB 0.647 39.607 39.000 -0.066 0.000 1.122 37 F HN 0.459 nan 8.300 nan 0.000 0.483 38 W N 5.681 126.491 121.300 -0.815 0.000 2.336 38 W HA 0.327 4.985 4.660 -0.004 0.000 0.315 38 W C 1.082 176.986 176.519 -1.025 0.000 1.016 38 W CA -0.634 56.319 57.345 -0.652 0.000 1.318 38 W CB 1.283 30.537 29.460 -0.343 0.000 1.247 38 W HN 0.637 nan 8.180 nan 0.000 0.414 39 S N 1.233 116.552 115.700 -0.634 0.000 2.383 39 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 39 S C 0.637 175.083 174.600 -0.256 0.000 1.030 39 S CA 0.986 58.947 58.200 -0.398 0.000 1.002 39 S CB 0.095 63.285 63.200 -0.016 0.000 0.829 39 S HN 0.474 nan 8.310 nan 0.000 0.467 40 K N 0.646 120.968 120.400 -0.129 0.000 2.615 40 K HA 0.590 4.909 4.320 -0.002 0.000 0.249 40 K C -1.252 175.344 176.600 -0.007 0.000 0.977 40 K CA -0.460 55.772 56.287 -0.092 0.000 0.833 40 K CB 1.734 34.197 32.500 -0.061 0.000 1.208 40 K HN 0.245 nan 8.250 nan 0.000 0.443 41 A N 4.918 127.693 122.820 -0.074 0.000 2.440 41 A HA 0.384 4.703 4.320 -0.002 0.000 0.251 41 A C -2.329 175.172 177.584 -0.138 0.000 1.089 41 A CA -1.081 50.869 52.037 -0.145 0.000 0.779 41 A CB -0.254 18.563 19.000 -0.305 0.000 1.022 41 A HN 0.476 nan 8.150 nan 0.000 0.492 42 P HA 0.107 nan 4.420 nan 0.000 0.268 42 P C 0.793 177.991 177.300 -0.171 0.000 1.204 42 P CA -0.188 62.838 63.100 -0.124 0.000 0.768 42 P CB 0.523 32.157 31.700 -0.111 0.000 0.842 43 R N 3.746 124.176 120.500 -0.117 0.000 2.120 43 R HA -0.172 4.166 4.340 -0.002 0.000 0.234 43 R C 1.813 178.047 176.300 -0.110 0.000 1.123 43 R CA 1.645 57.681 56.100 -0.107 0.000 0.975 43 R CB -0.292 29.963 30.300 -0.075 0.000 0.866 43 R HN 0.583 nan 8.270 nan 0.000 0.446 44 N N 0.614 119.245 118.700 -0.115 0.000 2.188 44 N HA -0.192 4.546 4.740 -0.002 0.000 0.184 44 N C 1.736 177.133 175.510 -0.189 0.000 1.018 44 N CA 0.990 53.974 53.050 -0.110 0.000 0.858 44 N CB -0.406 38.025 38.487 -0.094 0.000 0.989 44 N HN 0.107 nan 8.380 nan 0.000 0.426 45 L N 1.460 122.489 121.223 -0.323 0.000 1.971 45 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 45 L C 2.564 179.143 176.870 -0.484 0.000 1.072 45 L CA 1.208 55.690 54.840 -0.597 0.000 0.758 45 L CB -0.853 40.638 42.059 -0.946 0.000 0.889 45 L HN 0.132 nan 8.230 nan 0.000 0.433 46 I N -0.478 119.926 120.570 -0.278 0.000 2.194 46 I HA -0.298 3.870 4.170 -0.002 0.000 0.246 46 I C 2.467 178.632 176.117 0.080 0.000 1.093 46 I CA 1.448 62.718 61.300 -0.049 0.000 1.355 46 I CB -1.151 36.832 38.000 -0.029 0.000 1.046 46 I HN 0.452 nan 8.210 nan 0.000 0.413 47 E N 0.155 120.385 120.200 0.049 0.000 2.106 47 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 47 E C 2.193 178.918 176.600 0.209 0.000 0.984 47 E CA 0.776 57.309 56.400 0.222 0.000 0.806 47 E CB -0.090 29.733 29.700 0.205 0.000 0.750 47 E HN 0.564 nan 8.360 nan 0.000 0.458 48 Q N -0.086 119.732 119.800 0.029 0.000 2.030 48 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 48 Q C 2.162 178.156 176.000 -0.009 0.000 0.986 48 Q CA 1.847 57.631 55.803 -0.031 0.000 0.843 48 Q CB -0.310 28.331 28.738 -0.162 0.000 0.904 48 Q HN 0.399 nan 8.270 nan 0.000 0.420 49 H N -0.776 118.202 119.070 -0.153 0.000 2.353 49 H HA -0.176 4.378 4.556 -0.002 0.000 0.298 49 H C 0.650 175.899 175.328 -0.131 0.000 1.103 49 H CA 1.761 57.697 56.048 -0.186 0.000 1.293 49 H CB 0.002 29.628 29.762 -0.228 0.000 1.372 49 H HN 0.289 nan 8.280 nan 0.000 0.501 50 Y N 0.741 121.207 120.300 0.276 0.000 2.571 50 Y HA 0.072 4.620 4.550 -0.003 0.000 0.275 50 Y C 1.784 177.937 175.900 0.422 0.000 1.179 50 Y CA -0.380 57.949 58.100 0.382 0.000 1.242 50 Y CB 0.316 39.011 38.460 0.391 0.000 1.126 50 Y HN 0.334 nan 8.280 nan 0.000 0.524 51 K N 0.104 120.699 120.400 0.324 0.000 2.211 51 K HA -0.224 4.094 4.320 -0.002 0.000 0.204 51 K C 0.767 177.380 176.600 0.022 0.000 1.047 51 K CA 1.906 58.266 56.287 0.122 0.000 0.935 51 K CB -0.231 32.294 32.500 0.042 0.000 0.728 51 K HN 0.427 nan 8.250 nan 0.000 0.452 52 E N 0.310 120.556 120.200 0.076 0.000 2.472 52 E HA -0.102 4.247 4.350 -0.002 0.000 0.200 52 E C 1.153 177.641 176.600 -0.186 0.000 1.046 52 E CA 0.559 56.917 56.400 -0.069 0.000 0.871 52 E CB -0.017 29.628 29.700 -0.093 0.000 0.806 52 E HN 0.531 nan 8.360 nan 0.000 0.533 53 H N -0.901 118.189 119.070 0.033 0.000 2.652 53 H HA 0.111 4.666 4.556 -0.002 0.000 0.274 53 H C 2.104 177.209 175.328 -0.373 0.000 1.021 53 H CA 0.720 56.774 56.048 0.010 0.000 1.187 53 H CB 0.662 30.619 29.762 0.326 0.000 1.505 53 H HN 0.154 nan 8.280 nan 0.000 0.530 54 S N 1.010 116.311 115.700 -0.665 0.000 2.420 54 S HA -0.153 4.316 4.470 -0.002 0.000 0.237 54 S C 1.444 175.601 174.600 -0.740 0.000 1.023 54 S CA 1.159 58.506 58.200 -1.422 0.000 0.991 54 S CB 0.026 62.685 63.200 -0.902 0.000 0.792 54 S HN 0.275 nan 8.310 nan 0.000 0.488 55 E N 0.983 120.944 120.200 -0.398 0.000 2.479 55 E HA 0.205 4.554 4.350 -0.002 0.000 0.193 55 E C 0.290 176.766 176.600 -0.206 0.000 1.049 55 E CA 0.147 56.402 56.400 -0.242 0.000 0.870 55 E CB -0.151 29.447 29.700 -0.170 0.000 0.944 55 E HN 0.628 nan 8.360 nan 0.000 0.492 56 Q N 0.378 120.011 119.800 -0.278 0.000 2.368 56 Q HA 0.130 4.469 4.340 -0.002 0.000 0.237 56 Q C 1.419 177.236 176.000 -0.305 0.000 0.987 56 Q CA 0.056 55.636 55.803 -0.372 0.000 0.896 56 Q CB 1.035 29.282 28.738 -0.818 0.000 1.241 56 Q HN 0.102 nan 8.270 nan 0.000 0.485 57 S N 0.135 115.699 115.700 -0.226 0.000 2.428 57 S HA -0.161 4.308 4.470 -0.002 0.000 0.230 57 S C 1.492 176.087 174.600 -0.009 0.000 1.014 57 S CA 1.221 59.382 58.200 -0.065 0.000 0.957 57 S CB -0.441 62.768 63.200 0.014 0.000 0.784 57 S HN 0.673 nan 8.310 nan 0.000 0.499 58 Y N -0.722 119.632 120.300 0.090 0.000 2.490 58 Y HA 0.421 4.970 4.550 -0.001 0.000 0.281 58 Y C 1.639 177.581 175.900 0.070 0.000 1.174 58 Y CA -1.277 56.855 58.100 0.054 0.000 1.295 58 Y CB -0.936 37.535 38.460 0.018 0.000 1.062 58 Y HN 0.202 nan 8.280 nan 0.000 0.522 59 F N 2.364 122.200 119.950 -0.190 0.000 2.043 59 F HA -0.310 4.215 4.527 -0.002 0.000 0.297 59 F C 1.936 177.747 175.800 0.019 0.000 1.121 59 F CA 2.215 60.169 58.000 -0.076 0.000 1.199 59 F CB -0.277 38.653 39.000 -0.117 0.000 0.968 59 F HN 0.057 nan 8.300 nan 0.000 0.478 60 N N 0.651 119.295 118.700 -0.095 0.000 2.120 60 N HA -0.184 4.554 4.740 -0.002 0.000 0.188 60 N C 1.403 176.843 175.510 -0.117 0.000 1.024 60 N CA 1.692 54.641 53.050 -0.167 0.000 0.852 60 N CB -0.719 37.762 38.487 -0.010 0.000 1.003 60 N HN 0.390 nan 8.380 nan 0.000 0.424 61 D N 0.828 121.214 120.400 -0.023 0.000 2.117 61 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 61 D C 2.077 178.393 176.300 0.027 0.000 0.982 61 D CA 0.289 54.297 54.000 0.013 0.000 0.828 61 D CB -0.380 40.445 40.800 0.040 0.000 0.967 61 D HN 0.120 nan 8.370 nan 0.000 0.464 62 L N 0.639 121.869 121.223 0.011 0.000 2.012 62 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 62 L C 2.138 179.002 176.870 -0.011 0.000 1.073 62 L CA 1.721 56.565 54.840 0.007 0.000 0.748 62 L CB -0.664 41.331 42.059 -0.107 0.000 0.891 62 L HN 0.058 nan 8.230 nan 0.000 0.431 63 C N -0.149 119.046 119.300 -0.175 0.000 2.440 63 C HA -0.101 4.358 4.460 -0.002 0.000 0.278 63 C C 2.339 177.273 174.990 -0.093 0.000 1.295 63 C CA 0.586 59.499 59.018 -0.175 0.000 1.738 63 C CB -1.155 26.364 27.740 -0.367 0.000 1.987 63 C HN 0.593 nan 8.230 nan 0.000 0.492 64 D N 0.285 120.651 120.400 -0.057 0.000 2.097 64 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 64 D C 1.749 178.074 176.300 0.042 0.000 0.989 64 D CA 1.120 55.112 54.000 -0.012 0.000 0.827 64 D CB -0.630 40.174 40.800 0.006 0.000 0.966 64 D HN 0.579 nan 8.370 nan 0.000 0.456 65 F N 1.064 120.979 119.950 -0.059 0.000 2.095 65 F HA -0.239 4.286 4.527 -0.004 0.000 0.298 65 F C 2.177 177.958 175.800 -0.032 0.000 1.104 65 F CA 1.221 59.197 58.000 -0.040 0.000 1.232 65 F CB -0.039 38.936 39.000 -0.042 0.000 0.987 65 F HN -0.188 nan 8.300 nan 0.000 0.475 66 M N -0.189 119.206 119.600 -0.341 0.000 2.446 66 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 66 M C 1.719 177.833 176.300 -0.310 0.000 1.066 66 M CA 0.771 55.817 55.300 -0.423 0.000 1.087 66 M CB -0.868 31.649 32.600 -0.139 0.000 1.406 66 M HN 0.169 nan 8.290 nan 0.000 0.459 67 V N -0.133 119.653 119.914 -0.213 0.000 3.578 67 V HA -0.005 4.114 4.120 -0.002 0.000 0.290 67 V C 1.968 177.981 176.094 -0.134 0.000 1.376 67 V CA 0.935 63.141 62.300 -0.157 0.000 1.083 67 V CB 0.034 31.792 31.823 -0.108 0.000 0.911 67 V HN 0.521 nan 8.190 nan 0.000 0.433 68 S N -0.387 115.228 115.700 -0.142 0.000 2.561 68 S HA 0.325 4.794 4.470 -0.002 0.000 0.225 68 S C 0.832 175.385 174.600 -0.079 0.000 0.977 68 S CA 0.641 58.800 58.200 -0.068 0.000 0.926 68 S CB 0.270 63.482 63.200 0.021 0.000 0.769 68 S HN 0.643 nan 8.310 nan 0.000 0.533 69 G N 0.301 109.012 108.800 -0.149 0.000 2.489 69 G HA2 0.537 4.496 3.960 -0.002 0.000 0.305 69 G HA3 0.537 4.496 3.960 -0.002 0.000 0.305 69 G C -3.571 171.160 174.900 -0.281 0.000 1.311 69 G CA -1.162 43.844 45.100 -0.157 0.000 0.813 69 G HN 0.083 nan 8.290 nan 0.000 0.480 70 P HA 0.462 nan 4.420 nan 0.000 0.269 70 P C -0.299 176.621 177.300 -0.633 0.000 1.215 70 P CA -0.097 62.536 63.100 -0.778 0.000 0.780 70 P CB 0.774 31.665 31.700 -1.348 0.000 0.898 71 I N -1.806 118.475 120.570 -0.482 0.000 2.934 71 I HA 0.622 4.791 4.170 -0.002 0.000 0.306 71 I C -1.131 174.990 176.117 0.007 0.000 1.110 71 I CA -1.297 59.919 61.300 -0.139 0.000 1.019 71 I CB 2.254 40.106 38.000 -0.246 0.000 1.227 71 I HN 0.084 nan 8.210 nan 0.000 0.434 72 I N 3.317 124.008 120.570 0.203 0.000 2.433 72 I HA 0.381 4.550 4.170 -0.002 0.000 0.292 72 I C -0.121 176.015 176.117 0.032 0.000 1.001 72 I CA -0.512 60.923 61.300 0.225 0.000 1.119 72 I CB 2.220 40.413 38.000 0.322 0.000 1.289 72 I HN 0.788 nan 8.210 nan 0.000 0.438 73 S N 7.202 122.935 115.700 0.055 0.000 2.451 73 S HA 0.808 5.276 4.470 -0.002 0.000 0.301 73 S C -0.711 174.008 174.600 0.198 0.000 1.116 73 S CA -0.639 57.507 58.200 -0.090 0.000 1.093 73 S CB 1.309 64.296 63.200 -0.355 0.000 1.017 73 S HN 0.468 nan 8.310 nan 0.000 0.482 74 I N 2.222 122.846 120.570 0.091 0.000 2.619 74 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 74 I C -1.065 174.957 176.117 -0.158 0.000 1.100 74 I CA -1.238 60.021 61.300 -0.068 0.000 1.043 74 I CB 2.394 40.188 38.000 -0.343 0.000 1.239 74 I HN 0.389 nan 8.210 nan 0.000 0.420 75 V N 5.936 125.640 119.914 -0.351 0.000 2.370 75 V HA 0.350 4.469 4.120 -0.002 0.000 0.279 75 V C -0.742 175.179 176.094 -0.288 0.000 1.029 75 V CA -0.412 61.713 62.300 -0.290 0.000 0.870 75 V CB 0.881 32.451 31.823 -0.422 0.000 0.984 75 V HN 0.450 nan 8.190 nan 0.000 0.451 76 Y N 2.752 123.024 120.300 -0.048 0.000 2.420 76 Y HA 0.577 5.125 4.550 -0.002 0.000 0.334 76 Y C 0.365 176.282 175.900 0.028 0.000 1.094 76 Y CA -0.470 57.626 58.100 -0.008 0.000 1.126 76 Y CB 1.900 40.332 38.460 -0.047 0.000 1.217 76 Y HN 0.608 nan 8.280 nan 0.000 0.462 77 E N 1.295 121.683 120.200 0.313 0.000 2.272 77 E HA 0.706 5.055 4.350 -0.002 0.000 0.269 77 E C -0.908 175.905 176.600 0.355 0.000 0.877 77 E CA -0.643 55.902 56.400 0.242 0.000 0.755 77 E CB 1.977 31.757 29.700 0.132 0.000 1.192 77 E HN 0.865 nan 8.360 nan 0.000 0.422 78 G N 1.281 110.286 108.800 0.341 0.000 2.322 78 G HA2 0.131 4.090 3.960 -0.002 0.000 0.295 78 G HA3 0.131 4.090 3.960 -0.002 0.000 0.295 78 G C -1.081 173.964 174.900 0.241 0.000 1.369 78 G CA -0.779 44.477 45.100 0.259 0.000 0.821 78 G HN 0.385 nan 8.290 nan 0.000 0.536 79 T N 1.137 115.752 114.554 0.101 0.000 2.867 79 T HA 0.350 4.699 4.350 -0.002 0.000 0.297 79 T C 0.614 175.429 174.700 0.191 0.000 0.989 79 T CA 1.695 63.853 62.100 0.096 0.000 1.159 79 T CB 0.684 69.561 68.868 0.015 0.000 0.928 79 T HN 1.084 nan 8.240 nan 0.000 0.538 80 D N 1.465 121.952 120.400 0.146 0.000 2.837 80 D HA -0.244 4.395 4.640 -0.002 0.000 0.230 80 D C 1.190 177.586 176.300 0.161 0.000 1.152 80 D CA 0.808 54.886 54.000 0.129 0.000 0.736 80 D CB -1.098 39.765 40.800 0.106 0.000 1.084 80 D HN 0.685 nan 8.370 nan 0.000 0.429 81 A N -0.076 122.853 122.820 0.182 0.000 1.892 81 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 81 A C 2.489 179.980 177.584 -0.155 0.000 1.188 81 A CA 1.728 53.764 52.037 -0.001 0.000 0.631 81 A CB -0.561 18.465 19.000 0.044 0.000 0.822 81 A HN 0.537 nan 8.150 nan 0.000 0.447 82 I N -0.720 119.821 120.570 -0.048 0.000 2.118 82 I HA -0.262 3.907 4.170 -0.002 0.000 0.241 82 I C 2.882 178.960 176.117 -0.065 0.000 1.070 82 I CA 1.855 63.124 61.300 -0.050 0.000 1.327 82 I CB -0.281 37.717 38.000 -0.003 0.000 1.034 82 I HN 0.450 nan 8.210 nan 0.000 0.405 83 S N 0.200 115.882 115.700 -0.029 0.000 2.395 83 S HA -0.089 4.380 4.470 -0.002 0.000 0.225 83 S C 2.094 176.677 174.600 -0.028 0.000 1.027 83 S CA 0.790 58.979 58.200 -0.019 0.000 0.965 83 S CB -0.009 63.196 63.200 0.009 0.000 0.812 83 S HN 0.208 nan 8.310 nan 0.000 0.482 84 K N 1.140 121.533 120.400 -0.012 0.000 2.057 84 K HA 0.071 4.390 4.320 -0.002 0.000 0.206 84 K C 2.023 178.559 176.600 -0.106 0.000 1.050 84 K CA 1.170 57.468 56.287 0.019 0.000 0.935 84 K CB -0.625 32.017 32.500 0.236 0.000 0.715 84 K HN 0.476 nan 8.250 nan 0.000 0.439 85 I N 0.787 121.174 120.570 -0.306 0.000 2.394 85 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 85 I C 2.612 178.618 176.117 -0.184 0.000 1.136 85 I CA 0.758 61.845 61.300 -0.354 0.000 1.425 85 I CB -0.132 37.554 38.000 -0.524 0.000 1.079 85 I HN 0.118 nan 8.210 nan 0.000 0.425 86 R N 0.777 121.197 120.500 -0.133 0.000 2.081 86 R HA -0.118 4.220 4.340 -0.002 0.000 0.235 86 R C 2.352 178.615 176.300 -0.060 0.000 1.131 86 R CA 1.357 57.404 56.100 -0.088 0.000 0.960 86 R CB -0.314 29.948 30.300 -0.062 0.000 0.856 86 R HN 0.369 nan 8.270 nan 0.000 0.436 87 R N -0.014 120.458 120.500 -0.047 0.000 2.115 87 R HA -0.082 4.257 4.340 -0.002 0.000 0.230 87 R C 2.175 178.459 176.300 -0.027 0.000 1.111 87 R CA 0.679 56.764 56.100 -0.025 0.000 0.976 87 R CB -0.195 30.100 30.300 -0.008 0.000 0.870 87 R HN 0.039 nan 8.270 nan 0.000 0.445 88 L N 1.318 122.516 121.223 -0.042 0.000 2.056 88 L HA -0.193 4.146 4.340 -0.002 0.000 0.207 88 L C 2.529 179.373 176.870 -0.043 0.000 1.078 88 L CA 1.733 56.549 54.840 -0.040 0.000 0.749 88 L CB -0.760 41.261 42.059 -0.063 0.000 0.901 88 L HN 0.205 nan 8.230 nan 0.000 0.433 89 Q N -0.577 119.188 119.800 -0.057 0.000 2.096 89 Q HA -0.068 4.271 4.340 -0.002 0.000 0.204 89 Q C 1.407 177.391 176.000 -0.027 0.000 0.982 89 Q CA 1.236 57.013 55.803 -0.043 0.000 0.850 89 Q CB -0.237 28.468 28.738 -0.056 0.000 0.901 89 Q HN 0.518 nan 8.270 nan 0.000 0.422 90 G N 1.331 110.116 108.800 -0.025 0.000 2.602 90 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.306 90 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.306 90 G C -0.206 174.688 174.900 -0.011 0.000 1.301 90 G CA 0.477 45.568 45.100 -0.015 0.000 0.974 90 G HN 0.875 nan 8.290 nan 0.000 0.547 91 N N -1.920 116.775 118.700 -0.008 0.000 2.972 91 N HA 0.516 5.255 4.740 -0.002 0.000 0.262 91 N C 0.915 176.420 175.510 -0.009 0.000 1.478 91 N CA -0.222 52.823 53.050 -0.008 0.000 0.841 91 N CB 0.397 38.881 38.487 -0.006 0.000 1.512 91 N HN 1.336 nan 8.380 nan 0.000 0.548 92 I N -2.371 118.191 120.570 -0.012 0.000 3.444 92 I HA 0.189 4.357 4.170 -0.002 0.000 0.287 92 I C 0.132 176.242 176.117 -0.012 0.000 1.302 92 I CA 0.644 61.936 61.300 -0.013 0.000 1.368 92 I CB -0.349 37.639 38.000 -0.019 0.000 1.048 92 I HN 0.358 nan 8.210 nan 0.000 0.487 93 L N 0.799 122.016 121.223 -0.010 0.000 2.640 93 L HA 0.248 4.587 4.340 -0.002 0.000 0.230 93 L C 0.078 176.945 176.870 -0.006 0.000 1.123 93 L CA 0.164 54.999 54.840 -0.008 0.000 0.900 93 L CB 0.071 42.126 42.059 -0.007 0.000 1.146 93 L HN 0.137 nan 8.230 nan 0.000 0.484 94 T N 0.731 115.281 114.554 -0.006 0.000 3.155 94 T HA 0.327 4.676 4.350 -0.002 0.000 0.384 94 T C -2.474 172.223 174.700 -0.005 0.000 1.351 94 T CA -1.335 60.762 62.100 -0.005 0.000 1.198 94 T CB 1.042 69.907 68.868 -0.005 0.000 1.106 94 T HN -0.208 nan 8.240 nan 0.000 0.564 95 P HA 0.298 nan 4.420 nan 0.000 0.267 95 P C 1.211 178.509 177.300 -0.004 0.000 1.200 95 P CA 0.957 64.055 63.100 -0.004 0.000 0.772 95 P CB 0.462 32.160 31.700 -0.004 0.000 0.855 96 G N 0.592 109.389 108.800 -0.004 0.000 2.254 96 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.225 96 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.225 96 G C 0.392 175.289 174.900 -0.005 0.000 1.003 96 G CA 0.323 45.420 45.100 -0.004 0.000 0.622 96 G HN 0.853 nan 8.290 nan 0.000 0.507 97 T N -1.075 113.476 114.554 -0.006 0.000 2.912 97 T HA 0.738 5.087 4.350 -0.002 0.000 0.280 97 T C 1.724 176.418 174.700 -0.010 0.000 0.989 97 T CA -0.117 61.977 62.100 -0.009 0.000 0.995 97 T CB 1.631 70.492 68.868 -0.011 0.000 1.077 97 T HN 0.235 nan 8.240 nan 0.000 0.531 98 I N 0.425 120.987 120.570 -0.013 0.000 2.127 98 I HA -0.162 4.007 4.170 -0.002 0.000 0.241 98 I C 3.132 179.245 176.117 -0.007 0.000 1.075 98 I CA 1.449 62.742 61.300 -0.011 0.000 1.334 98 I CB -0.345 37.646 38.000 -0.015 0.000 1.040 98 I HN 0.660 nan 8.210 nan 0.000 0.405 99 R N 0.500 120.997 120.500 -0.006 0.000 2.092 99 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 99 R C 2.405 178.701 176.300 -0.007 0.000 1.119 99 R CA 1.292 57.390 56.100 -0.004 0.000 0.970 99 R CB -0.624 29.674 30.300 -0.004 0.000 0.864 99 R HN 0.484 nan 8.270 nan 0.000 0.440 100 G N 0.948 109.743 108.800 -0.007 0.000 2.408 100 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 100 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 100 G C 0.813 175.709 174.900 -0.007 0.000 1.150 100 G CA 0.859 45.955 45.100 -0.007 0.000 0.776 100 G HN 0.216 nan 8.290 nan 0.000 0.542 101 D N -0.045 120.351 120.400 -0.006 0.000 2.213 101 D HA 0.073 4.712 4.640 -0.002 0.000 0.205 101 D C 2.349 178.646 176.300 -0.005 0.000 0.961 101 D CA 0.523 54.520 54.000 -0.005 0.000 0.853 101 D CB 0.223 41.020 40.800 -0.005 0.000 0.967 101 D HN 0.362 nan 8.370 nan 0.000 0.496 102 L N -0.726 120.494 121.223 -0.004 0.000 2.749 102 L HA 0.408 4.746 4.340 -0.002 0.000 0.242 102 L C 0.745 177.614 176.870 -0.001 0.000 1.103 102 L CA -0.148 54.691 54.840 -0.002 0.000 0.906 102 L CB 0.536 42.594 42.059 -0.002 0.000 1.228 102 L HN -0.168 nan 8.230 nan 0.000 0.517 103 A N 0.132 122.950 122.820 -0.003 0.000 2.354 103 A HA 0.661 4.979 4.320 -0.002 0.000 0.321 103 A C -0.296 177.279 177.584 -0.015 0.000 1.125 103 A CA -0.225 51.809 52.037 -0.006 0.000 0.799 103 A CB 1.213 20.211 19.000 -0.003 0.000 1.293 103 A HN 0.105 nan 8.150 nan 0.000 0.452 104 N N -0.233 118.452 118.700 -0.023 0.000 2.453 104 N HA 0.188 4.927 4.740 -0.002 0.000 0.267 104 N C -1.674 173.810 175.510 -0.043 0.000 1.482 104 N CA -0.014 53.020 53.050 -0.028 0.000 0.841 104 N CB 0.516 38.990 38.487 -0.022 0.000 1.408 104 N HN 0.736 nan 8.380 nan 0.000 0.490 105 D N -0.763 119.603 120.400 -0.057 0.000 2.753 105 D HA 0.267 4.906 4.640 -0.002 0.000 0.224 105 D C 0.678 176.921 176.300 -0.095 0.000 1.213 105 D CA -0.628 53.322 54.000 -0.083 0.000 0.833 105 D CB 1.397 42.127 40.800 -0.116 0.000 1.607 105 D HN 0.001 nan 8.370 nan 0.000 0.463 106 I N 1.992 122.498 120.570 -0.106 0.000 2.361 106 I HA 0.001 4.170 4.170 -0.002 0.000 0.251 106 I C 1.363 177.381 176.117 -0.164 0.000 1.133 106 I CA 1.691 62.919 61.300 -0.119 0.000 1.413 106 I CB 0.144 38.073 38.000 -0.118 0.000 1.073 106 I HN 0.560 nan 8.210 nan 0.000 0.424 107 G N -0.583 108.096 108.800 -0.203 0.000 2.742 107 G HA2 0.044 4.002 3.960 -0.002 0.000 0.204 107 G HA3 0.044 4.002 3.960 -0.002 0.000 0.204 107 G C 0.408 175.117 174.900 -0.319 0.000 1.126 107 G CA -0.268 44.672 45.100 -0.267 0.000 0.829 107 G HN 0.338 nan 8.290 nan 0.000 0.574 108 E N 2.008 121.963 120.200 -0.409 0.000 1.861 108 E HA 0.152 4.501 4.350 -0.002 0.000 0.263 108 E C -0.361 176.195 176.600 -0.075 0.000 1.137 108 E CA -0.266 55.917 56.400 -0.361 0.000 0.944 108 E CB 0.233 29.680 29.700 -0.421 0.000 1.092 108 E HN 0.524 nan 8.360 nan 0.000 0.420 109 N N 3.777 122.497 118.700 0.033 0.000 2.377 109 N HA 0.118 4.857 4.740 -0.002 0.000 0.259 109 N C 0.575 176.135 175.510 0.083 0.000 1.332 109 N CA -0.345 52.728 53.050 0.039 0.000 0.877 109 N CB 0.102 38.596 38.487 0.012 0.000 1.299 109 N HN 0.459 nan 8.380 nan 0.000 0.501 110 L N -1.839 119.465 121.223 0.135 0.000 3.271 110 L HA -0.272 4.067 4.340 -0.002 0.000 0.385 110 L C -0.033 176.896 176.870 0.099 0.000 0.696 110 L CA 1.740 56.645 54.840 0.109 0.000 3.118 110 L CB -1.049 41.043 42.059 0.054 0.000 0.639 110 L HN 0.455 nan 8.230 nan 0.000 0.752 111 I N -1.067 119.561 120.570 0.098 0.000 2.722 111 I HA 0.476 4.645 4.170 -0.002 0.000 0.295 111 I C -0.483 175.713 176.117 0.132 0.000 1.161 111 I CA -0.640 60.712 61.300 0.087 0.000 1.032 111 I CB 1.969 39.993 38.000 0.040 0.000 1.244 111 I HN 0.175 nan 8.210 nan 0.000 0.421 112 H N 6.301 125.403 119.070 0.053 0.000 2.457 112 H HA 0.854 5.409 4.556 -0.002 0.000 0.335 112 H C -1.267 174.105 175.328 0.072 0.000 1.115 112 H CA -0.259 55.844 56.048 0.092 0.000 1.219 112 H CB 1.767 31.591 29.762 0.104 0.000 1.471 112 H HN 0.738 nan 8.280 nan 0.000 0.491 113 A N 3.602 126.025 122.820 -0.663 0.000 2.374 113 A HA 0.447 4.766 4.320 -0.002 0.000 0.305 113 A C -0.491 176.780 177.584 -0.521 0.000 1.053 113 A CA -0.801 50.985 52.037 -0.418 0.000 0.726 113 A CB 1.154 20.034 19.000 -0.200 0.000 1.229 113 A HN 0.775 nan 8.150 nan 0.000 0.431 114 S N 1.238 116.863 115.700 -0.125 0.000 2.558 114 S HA 0.102 4.571 4.470 -0.002 0.000 0.291 114 S C 0.701 175.289 174.600 -0.020 0.000 1.306 114 S CA 0.861 59.089 58.200 0.047 0.000 1.056 114 S CB 0.396 63.666 63.200 0.117 0.000 0.836 114 S HN 0.819 nan 8.310 nan 0.000 0.504 115 D N -0.361 120.053 120.400 0.023 0.000 2.369 115 D HA 0.135 4.774 4.640 -0.002 0.000 0.211 115 D C 0.267 176.582 176.300 0.025 0.000 1.077 115 D CA -0.150 53.859 54.000 0.015 0.000 0.842 115 D CB 0.005 40.827 40.800 0.037 0.000 0.947 115 D HN 0.405 nan 8.370 nan 0.000 0.509 116 S N -1.917 113.804 115.700 0.034 0.000 2.595 116 S HA 0.259 4.728 4.470 -0.002 0.000 0.270 116 S C 0.406 175.027 174.600 0.035 0.000 1.145 116 S CA -0.828 57.390 58.200 0.031 0.000 0.825 116 S CB 1.276 64.496 63.200 0.032 0.000 1.107 116 S HN -0.150 nan 8.310 nan 0.000 0.461 117 E N 0.553 120.772 120.200 0.031 0.000 2.097 117 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 117 E C 0.796 177.419 176.600 0.037 0.000 1.000 117 E CA 2.026 58.446 56.400 0.034 0.000 0.804 117 E CB -0.110 29.607 29.700 0.029 0.000 0.740 117 E HN 0.608 nan 8.360 nan 0.000 0.454 118 D N -0.386 120.034 120.400 0.033 0.000 2.091 118 D HA -0.111 4.527 4.640 -0.002 0.000 0.199 118 D C 2.247 178.570 176.300 0.038 0.000 0.980 118 D CA 1.569 55.588 54.000 0.031 0.000 0.831 118 D CB -0.432 40.382 40.800 0.023 0.000 0.987 118 D HN 0.138 nan 8.370 nan 0.000 0.460 119 S N 1.077 116.802 115.700 0.043 0.000 2.383 119 S HA -0.128 4.341 4.470 -0.002 0.000 0.229 119 S C 2.184 176.829 174.600 0.075 0.000 1.030 119 S CA 1.335 59.566 58.200 0.052 0.000 1.002 119 S CB -0.393 62.848 63.200 0.067 0.000 0.829 119 S HN 0.247 nan 8.310 nan 0.000 0.467 120 A N 1.874 124.742 122.820 0.079 0.000 1.851 120 A HA -0.005 4.313 4.320 -0.002 0.000 0.216 120 A C 2.483 180.126 177.584 0.099 0.000 1.195 120 A CA 1.926 54.021 52.037 0.096 0.000 0.622 120 A CB -1.381 17.663 19.000 0.073 0.000 0.831 120 A HN 0.466 nan 8.150 nan 0.000 0.444 121 V N 0.637 120.595 119.914 0.074 0.000 2.392 121 V HA -0.259 3.859 4.120 -0.002 0.000 0.249 121 V C 2.396 178.536 176.094 0.077 0.000 1.059 121 V CA 2.539 64.881 62.300 0.071 0.000 1.051 121 V CB -0.832 31.022 31.823 0.051 0.000 0.658 121 V HN 0.701 nan 8.190 nan 0.000 0.455 122 D N 0.144 120.582 120.400 0.062 0.000 2.078 122 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 122 D C 2.190 178.535 176.300 0.075 0.000 0.990 122 D CA 1.728 55.756 54.000 0.046 0.000 0.827 122 D CB -0.128 40.683 40.800 0.018 0.000 0.975 122 D HN 0.546 nan 8.370 nan 0.000 0.451 123 E N -0.248 120.017 120.200 0.109 0.000 2.118 123 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 123 E C 2.396 179.229 176.600 0.388 0.000 0.992 123 E CA 0.695 57.230 56.400 0.226 0.000 0.804 123 E CB -0.079 29.767 29.700 0.244 0.000 0.741 123 E HN 0.423 nan 8.360 nan 0.000 0.458 124 I N 1.145 121.899 120.570 0.307 0.000 2.286 124 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 124 I C 2.570 178.894 176.117 0.345 0.000 1.115 124 I CA 1.281 62.799 61.300 0.362 0.000 1.392 124 I CB -0.368 37.756 38.000 0.207 0.000 1.065 124 I HN 0.148 nan 8.210 nan 0.000 0.418 125 S N 0.882 116.701 115.700 0.198 0.000 2.428 125 S HA -0.045 4.424 4.470 -0.002 0.000 0.230 125 S C 1.949 176.587 174.600 0.064 0.000 1.014 125 S CA 0.522 58.802 58.200 0.133 0.000 0.957 125 S CB -0.659 62.585 63.200 0.074 0.000 0.784 125 S HN 0.390 nan 8.310 nan 0.000 0.499 126 I N -0.258 120.311 120.570 -0.001 0.000 2.179 126 I HA -0.137 4.032 4.170 -0.002 0.000 0.242 126 I C 2.204 178.093 176.117 -0.379 0.000 1.088 126 I CA 1.596 62.745 61.300 -0.251 0.000 1.357 126 I CB -0.317 37.435 38.000 -0.414 0.000 1.051 126 I HN 0.364 nan 8.210 nan 0.000 0.409 127 W N -0.778 120.532 121.300 0.017 0.000 2.812 127 W HA 0.132 4.794 4.660 0.003 0.000 0.263 127 W C 0.498 176.783 176.519 -0.391 0.000 1.284 127 W CA -0.168 57.083 57.345 -0.157 0.000 1.430 127 W CB 0.157 29.544 29.460 -0.121 0.000 1.088 127 W HN -0.131 nan 8.180 nan 0.000 0.623 128 F N 0.918 121.040 119.950 0.287 0.000 2.564 128 F HA 0.291 4.816 4.527 -0.003 0.000 0.329 128 F C -1.601 174.270 175.800 0.117 0.000 1.458 128 F CA -2.065 56.055 58.000 0.199 0.000 1.117 128 F CB 0.535 39.641 39.000 0.177 0.000 1.383 128 F HN -0.281 nan 8.300 nan 0.000 0.571 129 P HA -0.167 nan 4.420 nan 0.000 0.218 129 P C -0.131 177.234 177.300 0.108 0.000 1.149 129 P CA 1.055 64.218 63.100 0.103 0.000 0.817 129 P CB 0.032 31.758 31.700 0.042 0.000 0.785 130 E N 1.279 121.553 120.200 0.123 0.000 2.175 130 E HA 0.208 4.556 4.350 -0.002 0.000 0.247 130 E C 0.434 177.110 176.600 0.127 0.000 1.259 130 E CA 0.376 56.842 56.400 0.110 0.000 0.969 130 E CB -1.386 28.382 29.700 0.113 0.000 1.051 130 E HN 0.059 nan 8.360 nan 0.000 0.448 131 T N 0.000 114.611 114.554 0.095 0.000 3.816 131 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 131 T CA 0.000 62.152 62.100 0.087 0.000 1.349 131 T CB 0.000 68.918 68.868 0.083 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658