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 3fbc_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIGENL IHASDSEDSA VDEISIWFPE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.064 0.000 1.165 1 L CA 0.000 54.875 54.840 0.059 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 Q N 3.475 123.327 119.800 0.087 0.000 2.501 2 Q HA 0.697 5.037 4.340 -0.000 0.000 0.288 2 Q C -1.396 174.652 176.000 0.080 0.000 1.051 2 Q CA -1.204 54.643 55.803 0.072 0.000 0.788 2 Q CB 2.666 31.442 28.738 0.063 0.000 1.469 2 Q HN 0.437 nan 8.270 nan 0.000 0.416 3 R N 0.219 120.753 120.500 0.056 0.000 2.787 3 R HA 0.758 5.098 4.340 -0.000 0.000 0.271 3 R C -0.626 175.697 176.300 0.039 0.000 0.993 3 R CA -0.701 55.429 56.100 0.051 0.000 0.993 3 R CB 1.978 32.297 30.300 0.032 0.000 1.155 3 R HN 0.631 nan 8.270 nan 0.000 0.486 4 T N 0.492 115.069 114.554 0.039 0.000 2.868 4 T HA 0.437 4.787 4.350 -0.000 0.000 0.306 4 T C -1.695 173.038 174.700 0.056 0.000 1.224 4 T CA -0.687 61.431 62.100 0.029 0.000 1.012 4 T CB 1.682 70.535 68.868 -0.026 0.000 1.221 4 T HN 0.407 nan 8.240 nan 0.000 0.499 5 L N 3.810 125.072 121.223 0.064 0.000 2.295 5 L HA 0.865 5.205 4.340 -0.000 0.000 0.285 5 L C -1.153 175.754 176.870 0.062 0.000 1.035 5 L CA -0.305 54.598 54.840 0.105 0.000 0.806 5 L CB 1.369 43.543 42.059 0.192 0.000 1.214 5 L HN 0.480 nan 8.230 nan 0.000 0.426 6 V N 5.989 125.948 119.914 0.076 0.000 2.604 6 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 6 V C -0.304 175.810 176.094 0.034 0.000 1.043 6 V CA -0.608 61.734 62.300 0.070 0.000 0.888 6 V CB 1.946 33.886 31.823 0.196 0.000 0.995 6 V HN 0.601 nan 8.190 nan 0.000 0.429 7 L N 5.047 126.301 121.223 0.051 0.000 2.329 7 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 7 L C -0.668 176.240 176.870 0.062 0.000 1.014 7 L CA -0.617 54.208 54.840 -0.025 0.000 0.814 7 L CB 2.015 44.027 42.059 -0.078 0.000 1.257 7 L HN 0.435 nan 8.230 nan 0.000 0.424 8 I N 3.236 123.856 120.570 0.084 0.000 2.337 8 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 8 I C 0.131 176.390 176.117 0.238 0.000 1.041 8 I CA -0.627 60.763 61.300 0.150 0.000 1.199 8 I CB 1.092 39.178 38.000 0.143 0.000 1.370 8 I HN 0.602 nan 8.210 nan 0.000 0.470 9 K N 6.815 127.321 120.400 0.176 0.000 2.230 9 K HA 0.165 4.485 4.320 -0.000 0.000 0.253 9 K C -1.554 175.179 176.600 0.222 0.000 1.008 9 K CA -1.246 55.113 56.287 0.120 0.000 0.910 9 K CB 0.364 32.953 32.500 0.148 0.000 0.994 9 K HN 0.213 nan 8.250 nan 0.000 0.495 10 P HA -0.194 nan 4.420 nan 0.000 0.219 10 P C 0.415 177.873 177.300 0.263 0.000 1.146 10 P CA 1.266 64.411 63.100 0.074 0.000 0.808 10 P CB 0.043 31.608 31.700 -0.225 0.000 0.779 11 D N -0.377 120.202 120.400 0.299 0.000 2.264 11 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 11 D C 1.709 178.128 176.300 0.198 0.000 0.966 11 D CA 1.104 55.273 54.000 0.282 0.000 0.864 11 D CB -0.906 40.074 40.800 0.301 0.000 0.933 11 D HN 0.105 nan 8.370 nan 0.000 0.499 12 A N 0.402 123.333 122.820 0.185 0.000 1.898 12 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 12 A C 1.969 179.528 177.584 -0.041 0.000 1.181 12 A CA 0.857 52.906 52.037 0.019 0.000 0.620 12 A CB -0.993 17.949 19.000 -0.095 0.000 0.819 12 A HN 0.181 nan 8.150 nan 0.000 0.442 13 F N -0.066 119.927 119.950 0.071 0.000 2.186 13 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 13 F C 2.477 178.313 175.800 0.061 0.000 1.090 13 F CA 1.325 59.369 58.000 0.073 0.000 1.307 13 F CB -0.221 38.834 39.000 0.092 0.000 1.019 13 F HN 0.189 nan 8.300 nan 0.000 0.489 14 E N 0.583 120.932 120.200 0.248 0.000 2.106 14 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 14 E C 1.768 178.429 176.600 0.102 0.000 0.984 14 E CA 0.923 57.417 56.400 0.157 0.000 0.806 14 E CB -0.063 29.724 29.700 0.145 0.000 0.750 14 E HN 0.373 nan 8.360 nan 0.000 0.458 15 R N -0.203 120.347 120.500 0.084 0.000 2.388 15 R HA 0.146 4.486 4.340 -0.000 0.000 0.247 15 R C 0.270 176.582 176.300 0.020 0.000 0.931 15 R CA 0.109 56.237 56.100 0.046 0.000 1.082 15 R CB 0.357 30.681 30.300 0.040 0.000 1.135 15 R HN -0.102 nan 8.270 nan 0.000 0.525 16 S N 0.704 116.413 115.700 0.015 0.000 3.631 16 S HA -0.136 4.334 4.470 -0.000 0.000 0.366 16 S C 0.322 174.892 174.600 -0.049 0.000 0.993 16 S CA 0.482 58.671 58.200 -0.018 0.000 1.167 16 S CB -1.004 62.197 63.200 0.002 0.000 0.909 16 S HN 0.423 nan 8.310 nan 0.000 0.478 17 L N -0.376 120.799 121.223 -0.080 0.000 3.168 17 L HA 0.180 4.520 4.340 -0.000 0.000 0.277 17 L C 1.632 178.430 176.870 -0.121 0.000 1.245 17 L CA -0.129 54.666 54.840 -0.074 0.000 1.035 17 L CB 0.411 42.446 42.059 -0.040 0.000 1.399 17 L HN 0.289 nan 8.230 nan 0.000 0.580 18 V N 0.421 120.209 119.914 -0.210 0.000 2.237 18 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 18 V C 2.718 178.736 176.094 -0.128 0.000 1.046 18 V CA 2.147 64.289 62.300 -0.264 0.000 1.007 18 V CB -0.694 30.864 31.823 -0.441 0.000 0.638 18 V HN 0.556 nan 8.190 nan 0.000 0.445 19 A N 0.175 122.936 122.820 -0.098 0.000 1.908 19 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 19 A C 2.199 179.763 177.584 -0.033 0.000 1.181 19 A CA 2.264 54.270 52.037 -0.050 0.000 0.627 19 A CB -0.610 18.365 19.000 -0.042 0.000 0.818 19 A HN 0.629 nan 8.150 nan 0.000 0.445 20 E N 0.397 120.574 120.200 -0.039 0.000 2.058 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 20 E C 1.688 178.275 176.600 -0.021 0.000 0.997 20 E CA 1.870 58.254 56.400 -0.026 0.000 0.801 20 E CB -0.418 29.266 29.700 -0.026 0.000 0.746 20 E HN 0.655 nan 8.360 nan 0.000 0.450 21 I N -0.178 120.376 120.570 -0.026 0.000 2.163 21 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 21 I C 2.609 178.725 176.117 -0.001 0.000 1.081 21 I CA 1.346 62.637 61.300 -0.014 0.000 1.353 21 I CB -0.332 37.661 38.000 -0.012 0.000 1.054 21 I HN 0.203 nan 8.210 nan 0.000 0.407 22 M N 0.455 120.066 119.600 0.017 0.000 2.159 22 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 22 M C 2.369 178.690 176.300 0.033 0.000 1.063 22 M CA 1.924 57.263 55.300 0.065 0.000 1.110 22 M CB -0.862 31.789 32.600 0.085 0.000 1.374 22 M HN 0.386 nan 8.290 nan 0.000 0.411 23 G N 0.334 109.141 108.800 0.012 0.000 2.450 23 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 23 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 23 G C 1.695 176.593 174.900 -0.005 0.000 1.130 23 G CA 0.612 45.715 45.100 0.005 0.000 0.760 23 G HN 0.417 nan 8.290 nan 0.000 0.557 24 R N -0.494 119.997 120.500 -0.014 0.000 2.153 24 R HA 0.202 4.542 4.340 -0.000 0.000 0.218 24 R C 2.434 178.717 176.300 -0.027 0.000 1.072 24 R CA 0.459 56.548 56.100 -0.017 0.000 0.990 24 R CB -0.189 30.100 30.300 -0.018 0.000 0.889 24 R HN 0.387 nan 8.270 nan 0.000 0.452 25 I N 0.663 121.190 120.570 -0.070 0.000 2.406 25 I HA -0.189 3.981 4.170 -0.000 0.000 0.249 25 I C 2.519 178.603 176.117 -0.055 0.000 1.122 25 I CA 1.034 62.245 61.300 -0.148 0.000 1.431 25 I CB -0.127 37.593 38.000 -0.467 0.000 1.087 25 I HN 0.187 nan 8.210 nan 0.000 0.424 26 E N 1.378 121.563 120.200 -0.024 0.000 2.153 26 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 26 E C 1.919 178.523 176.600 0.007 0.000 0.988 26 E CA 1.070 57.485 56.400 0.026 0.000 0.811 26 E CB 0.179 29.906 29.700 0.046 0.000 0.746 26 E HN 0.357 nan 8.360 nan 0.000 0.466 27 K N 0.119 120.518 120.400 -0.003 0.000 2.418 27 K HA -0.043 4.277 4.320 -0.000 0.000 0.195 27 K C 1.673 178.255 176.600 -0.030 0.000 1.035 27 K CA 0.401 56.679 56.287 -0.015 0.000 1.003 27 K CB 0.150 32.643 32.500 -0.011 0.000 0.793 27 K HN -0.062 nan 8.250 nan 0.000 0.494 28 K N 1.082 121.472 120.400 -0.017 0.000 2.417 28 K HA 0.005 4.325 4.320 -0.000 0.000 0.196 28 K C 0.043 176.487 176.600 -0.260 0.000 1.023 28 K CA 0.136 56.384 56.287 -0.065 0.000 1.122 28 K CB -0.021 32.522 32.500 0.071 0.000 0.850 28 K HN 0.116 nan 8.250 nan 0.000 0.521 29 N N -0.418 118.170 118.700 -0.186 0.000 2.869 29 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 29 N C -1.170 174.144 175.510 -0.327 0.000 1.104 29 N CA -0.079 52.831 53.050 -0.233 0.000 0.760 29 N CB -0.999 37.334 38.487 -0.257 0.000 1.108 29 N HN 0.028 nan 8.380 nan 0.000 0.555 30 F N 1.227 121.143 119.950 -0.055 0.000 2.379 30 F HA 0.470 4.997 4.527 -0.000 0.000 0.332 30 F C 0.946 176.792 175.800 0.077 0.000 1.096 30 F CA -0.095 57.890 58.000 -0.025 0.000 1.105 30 F CB 0.904 39.816 39.000 -0.146 0.000 1.189 30 F HN -0.242 nan 8.300 nan 0.000 0.515 31 K N 3.021 123.631 120.400 0.351 0.000 2.207 31 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 31 K C -0.648 176.124 176.600 0.287 0.000 0.941 31 K CA -0.558 55.885 56.287 0.260 0.000 0.825 31 K CB 2.305 34.881 32.500 0.128 0.000 1.119 31 K HN 0.561 nan 8.250 nan 0.000 0.430 32 I N 3.257 123.921 120.570 0.157 0.000 2.406 32 I HA -0.057 4.113 4.170 -0.000 0.000 0.293 32 I C 1.568 177.634 176.117 -0.085 0.000 1.101 32 I CA -0.191 61.069 61.300 -0.066 0.000 1.334 32 I CB 0.434 38.389 38.000 -0.075 0.000 1.421 32 I HN 0.284 nan 8.210 nan 0.000 0.513 33 V N 4.749 124.583 119.914 -0.133 0.000 2.255 33 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 33 V C 1.007 176.970 176.094 -0.218 0.000 1.038 33 V CA 1.471 63.687 62.300 -0.141 0.000 1.008 33 V CB -0.297 31.441 31.823 -0.142 0.000 0.645 33 V HN 0.888 nan 8.190 nan 0.000 0.449 34 S N -0.860 114.620 115.700 -0.367 0.000 2.618 34 S HA 0.787 5.257 4.470 -0.000 0.000 0.277 34 S C -0.868 173.462 174.600 -0.450 0.000 1.138 34 S CA -0.662 57.251 58.200 -0.478 0.000 0.844 34 S CB 2.647 65.360 63.200 -0.811 0.000 1.127 34 S HN 0.301 nan 8.310 nan 0.000 0.474 35 M N 1.415 120.929 119.600 -0.144 0.000 2.296 35 M HA 0.448 4.928 4.480 -0.000 0.000 0.268 35 M C -2.472 174.001 176.300 0.288 0.000 1.048 35 M CA -0.232 55.163 55.300 0.159 0.000 0.966 35 M CB 1.508 34.114 32.600 0.010 0.000 1.912 35 M HN 0.822 nan 8.290 nan 0.000 0.484 36 K N 3.451 124.063 120.400 0.352 0.000 2.207 36 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 36 K C -1.598 174.940 176.600 -0.104 0.000 0.941 36 K CA -0.579 55.670 56.287 -0.063 0.000 0.825 36 K CB 2.335 34.535 32.500 -0.499 0.000 1.119 36 K HN 0.580 nan 8.250 nan 0.000 0.430 37 F N 3.472 123.252 119.950 -0.284 0.000 2.293 37 F HA 0.333 4.860 4.527 -0.000 0.000 0.370 37 F C -1.339 174.333 175.800 -0.212 0.000 1.090 37 F CA -1.084 56.826 58.000 -0.150 0.000 1.133 37 F CB 0.361 39.337 39.000 -0.041 0.000 1.360 37 F HN 0.467 nan 8.300 nan 0.000 0.489 38 W N 5.135 126.119 121.300 -0.528 0.000 2.507 38 W HA 0.261 4.921 4.660 -0.000 0.000 0.334 38 W C 1.524 177.495 176.519 -0.914 0.000 1.165 38 W CA -0.371 56.645 57.345 -0.548 0.000 1.460 38 W CB 0.650 29.964 29.460 -0.242 0.000 1.404 38 W HN 0.655 nan 8.180 nan 0.000 0.435 39 S N 1.646 116.871 115.700 -0.793 0.000 2.469 39 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 39 S C 0.587 175.005 174.600 -0.304 0.000 0.998 39 S CA 0.711 58.535 58.200 -0.627 0.000 0.957 39 S CB 0.038 63.084 63.200 -0.255 0.000 0.764 39 S HN 0.506 nan 8.310 nan 0.000 0.514 40 K N -0.094 120.202 120.400 -0.173 0.000 2.561 40 K HA 0.554 4.873 4.320 -0.000 0.000 0.254 40 K C -1.937 174.633 176.600 -0.050 0.000 0.942 40 K CA -0.324 55.892 56.287 -0.118 0.000 0.818 40 K CB 1.814 34.264 32.500 -0.084 0.000 1.306 40 K HN 0.116 nan 8.250 nan 0.000 0.435 41 A N 5.300 128.050 122.820 -0.116 0.000 2.444 41 A HA 0.435 4.755 4.320 -0.000 0.000 0.332 41 A C -2.372 175.055 177.584 -0.262 0.000 1.430 41 A CA -1.588 50.320 52.037 -0.214 0.000 0.975 41 A CB -0.007 18.841 19.000 -0.252 0.000 1.147 41 A HN 0.471 nan 8.150 nan 0.000 0.524 42 P HA -0.162 nan 4.420 nan 0.000 0.258 42 P C 0.948 178.098 177.300 -0.250 0.000 1.128 42 P CA 0.587 63.553 63.100 -0.223 0.000 0.760 42 P CB 0.278 31.829 31.700 -0.249 0.000 0.715 43 R N 4.188 124.590 120.500 -0.162 0.000 2.152 43 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 43 R C 1.781 178.002 176.300 -0.132 0.000 1.117 43 R CA 1.851 57.870 56.100 -0.134 0.000 0.981 43 R CB -0.229 30.019 30.300 -0.087 0.000 0.870 43 R HN 0.655 nan 8.270 nan 0.000 0.451 44 N N -0.175 118.437 118.700 -0.146 0.000 2.331 44 N HA -0.159 4.581 4.740 -0.000 0.000 0.180 44 N C 1.533 176.913 175.510 -0.217 0.000 1.019 44 N CA 0.500 53.469 53.050 -0.135 0.000 0.881 44 N CB -0.123 38.293 38.487 -0.118 0.000 0.972 44 N HN 0.024 nan 8.380 nan 0.000 0.435 45 L N 1.590 122.588 121.223 -0.375 0.000 1.976 45 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 45 L C 2.451 179.049 176.870 -0.454 0.000 1.071 45 L CA 1.228 55.684 54.840 -0.639 0.000 0.746 45 L CB -0.760 40.627 42.059 -1.120 0.000 0.890 45 L HN 0.185 nan 8.230 nan 0.000 0.432 46 I N -0.414 119.989 120.570 -0.279 0.000 2.151 46 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 46 I C 2.561 178.734 176.117 0.092 0.000 1.080 46 I CA 1.432 62.718 61.300 -0.024 0.000 1.339 46 I CB -1.152 36.827 38.000 -0.035 0.000 1.039 46 I HN 0.457 nan 8.210 nan 0.000 0.409 47 E N 0.198 120.428 120.200 0.050 0.000 2.051 47 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 47 E C 2.262 178.998 176.600 0.227 0.000 0.991 47 E CA 1.107 57.642 56.400 0.225 0.000 0.799 47 E CB 0.030 29.836 29.700 0.177 0.000 0.748 47 E HN 0.495 nan 8.360 nan 0.000 0.449 48 Q N -0.706 119.120 119.800 0.044 0.000 2.061 48 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 48 Q C 2.097 178.112 176.000 0.025 0.000 0.984 48 Q CA 1.850 57.647 55.803 -0.010 0.000 0.846 48 Q CB -0.276 28.381 28.738 -0.136 0.000 0.902 48 Q HN 0.485 nan 8.270 nan 0.000 0.421 49 H N -0.970 118.029 119.070 -0.119 0.000 2.319 49 H HA -0.192 4.363 4.556 -0.000 0.000 0.297 49 H C 0.837 176.046 175.328 -0.199 0.000 1.097 49 H CA 1.818 57.761 56.048 -0.176 0.000 1.285 49 H CB 0.060 29.704 29.762 -0.197 0.000 1.368 49 H HN 0.267 nan 8.280 nan 0.000 0.495 50 Y N 0.950 121.491 120.300 0.401 0.000 2.470 50 Y HA 0.021 4.571 4.550 -0.000 0.000 0.284 50 Y C 2.091 178.242 175.900 0.419 0.000 1.188 50 Y CA 0.115 58.497 58.100 0.469 0.000 1.269 50 Y CB 0.146 38.852 38.460 0.409 0.000 1.094 50 Y HN 0.256 nan 8.280 nan 0.000 0.518 51 K N 1.255 121.851 120.400 0.326 0.000 2.192 51 K HA -0.397 3.922 4.320 -0.000 0.000 0.214 51 K C 1.449 178.086 176.600 0.061 0.000 1.046 51 K CA 2.560 58.927 56.287 0.134 0.000 0.937 51 K CB -0.310 32.214 32.500 0.041 0.000 0.734 51 K HN 0.340 nan 8.250 nan 0.000 0.473 52 E N -0.401 119.834 120.200 0.059 0.000 2.516 52 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 52 E C 1.052 177.553 176.600 -0.167 0.000 1.069 52 E CA 0.711 57.061 56.400 -0.083 0.000 0.876 52 E CB 0.133 29.753 29.700 -0.133 0.000 0.843 52 E HN 0.490 nan 8.360 nan 0.000 0.530 53 H N -1.913 117.247 119.070 0.151 0.000 2.874 53 H HA 0.129 4.685 4.556 -0.000 0.000 0.264 53 H C 1.579 176.861 175.328 -0.076 0.000 1.007 53 H CA 0.854 56.990 56.048 0.146 0.000 1.207 53 H CB 0.436 30.427 29.762 0.381 0.000 1.487 53 H HN 0.194 nan 8.280 nan 0.000 0.505 54 S N 0.845 116.363 115.700 -0.303 0.000 2.626 54 S HA -0.105 4.365 4.470 -0.000 0.000 0.245 54 S C 1.297 175.512 174.600 -0.641 0.000 0.973 54 S CA 1.032 58.502 58.200 -1.217 0.000 0.959 54 S CB -0.001 62.534 63.200 -1.109 0.000 0.762 54 S HN 0.175 nan 8.310 nan 0.000 0.539 55 E N 0.080 120.090 120.200 -0.316 0.000 2.601 55 E HA 0.213 4.563 4.350 -0.000 0.000 0.219 55 E C 0.024 176.528 176.600 -0.160 0.000 0.964 55 E CA -0.102 56.175 56.400 -0.205 0.000 1.050 55 E CB 0.382 29.996 29.700 -0.144 0.000 1.068 55 E HN 0.517 nan 8.360 nan 0.000 0.496 56 Q N -0.285 119.389 119.800 -0.211 0.000 2.260 56 Q HA 0.167 4.507 4.340 -0.000 0.000 0.238 56 Q C 1.300 177.119 176.000 -0.302 0.000 0.948 56 Q CA 0.393 56.017 55.803 -0.298 0.000 0.895 56 Q CB 1.390 29.767 28.738 -0.602 0.000 1.218 56 Q HN 0.164 nan 8.270 nan 0.000 0.470 57 S N 0.785 116.377 115.700 -0.181 0.000 2.370 57 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 57 S C 1.652 176.240 174.600 -0.020 0.000 1.033 57 S CA 1.935 60.107 58.200 -0.047 0.000 1.011 57 S CB -0.622 62.605 63.200 0.045 0.000 0.852 57 S HN 0.699 nan 8.310 nan 0.000 0.457 58 Y N -0.587 119.750 120.300 0.062 0.000 2.546 58 Y HA 0.375 4.925 4.550 -0.000 0.000 0.287 58 Y C 1.774 177.689 175.900 0.025 0.000 1.158 58 Y CA -0.835 57.276 58.100 0.018 0.000 1.307 58 Y CB -0.993 37.448 38.460 -0.032 0.000 1.036 58 Y HN 0.219 nan 8.280 nan 0.000 0.532 59 F N 2.484 122.243 119.950 -0.318 0.000 2.063 59 F HA -0.349 4.178 4.527 -0.000 0.000 0.298 59 F C 1.962 177.746 175.800 -0.027 0.000 1.109 59 F CA 2.307 60.209 58.000 -0.163 0.000 1.212 59 F CB -0.403 38.497 39.000 -0.166 0.000 0.973 59 F HN 0.086 nan 8.300 nan 0.000 0.480 60 N N 0.586 119.297 118.700 0.019 0.000 2.166 60 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 60 N C 1.398 176.849 175.510 -0.098 0.000 1.019 60 N CA 1.606 54.620 53.050 -0.060 0.000 0.856 60 N CB -0.592 37.928 38.487 0.055 0.000 0.993 60 N HN 0.440 nan 8.380 nan 0.000 0.426 61 D N 0.869 121.249 120.400 -0.033 0.000 2.117 61 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 61 D C 2.097 178.381 176.300 -0.027 0.000 0.982 61 D CA 0.258 54.250 54.000 -0.012 0.000 0.828 61 D CB -0.393 40.419 40.800 0.020 0.000 0.967 61 D HN 0.103 nan 8.370 nan 0.000 0.464 62 L N 1.185 122.364 121.223 -0.073 0.000 1.990 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 62 L C 2.297 179.076 176.870 -0.152 0.000 1.072 62 L CA 1.750 56.513 54.840 -0.128 0.000 0.755 62 L CB -0.818 41.075 42.059 -0.277 0.000 0.889 62 L HN 0.084 nan 8.230 nan 0.000 0.432 63 C N -0.401 118.709 119.300 -0.317 0.000 2.429 63 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 63 C C 2.358 177.256 174.990 -0.153 0.000 1.262 63 C CA 0.529 59.384 59.018 -0.273 0.000 1.733 63 C CB -1.295 26.208 27.740 -0.395 0.000 2.010 63 C HN 0.578 nan 8.230 nan 0.000 0.483 64 D N 0.321 120.659 120.400 -0.104 0.000 2.133 64 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 64 D C 1.730 178.026 176.300 -0.007 0.000 0.997 64 D CA 1.327 55.298 54.000 -0.047 0.000 0.840 64 D CB -0.554 40.237 40.800 -0.016 0.000 0.947 64 D HN 0.625 nan 8.370 nan 0.000 0.452 65 F N 0.909 120.793 119.950 -0.110 0.000 2.084 65 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 65 F C 2.131 177.883 175.800 -0.081 0.000 1.111 65 F CA 1.054 59.000 58.000 -0.090 0.000 1.224 65 F CB -0.094 38.843 39.000 -0.104 0.000 0.991 65 F HN -0.214 nan 8.300 nan 0.000 0.471 66 M N 0.329 119.624 119.600 -0.507 0.000 2.629 66 M HA -0.072 4.408 4.480 -0.000 0.000 0.257 66 M C 1.317 177.395 176.300 -0.369 0.000 1.071 66 M CA 0.673 55.637 55.300 -0.559 0.000 1.077 66 M CB -0.767 31.691 32.600 -0.236 0.000 1.423 66 M HN 0.174 nan 8.290 nan 0.000 0.508 67 V N -0.708 119.038 119.914 -0.279 0.000 3.477 67 V HA 0.011 4.131 4.120 -0.000 0.000 0.297 67 V C 1.776 177.769 176.094 -0.169 0.000 1.433 67 V CA 0.780 62.963 62.300 -0.195 0.000 1.052 67 V CB 0.144 31.884 31.823 -0.139 0.000 0.895 67 V HN 0.471 nan 8.190 nan 0.000 0.438 68 S N -0.182 115.405 115.700 -0.188 0.000 2.562 68 S HA 0.363 4.833 4.470 -0.000 0.000 0.221 68 S C 0.870 175.406 174.600 -0.107 0.000 0.975 68 S CA 0.550 58.689 58.200 -0.103 0.000 0.918 68 S CB 0.487 63.675 63.200 -0.020 0.000 0.772 68 S HN 0.638 nan 8.310 nan 0.000 0.531 69 G N 0.550 109.244 108.800 -0.177 0.000 2.548 69 G HA2 0.562 4.522 3.960 -0.000 0.000 0.301 69 G HA3 0.562 4.522 3.960 -0.000 0.000 0.301 69 G C -3.558 171.157 174.900 -0.309 0.000 1.349 69 G CA -1.346 43.643 45.100 -0.184 0.000 0.792 69 G HN 0.011 nan 8.290 nan 0.000 0.481 70 P HA 0.424 nan 4.420 nan 0.000 0.269 70 P C -0.197 176.676 177.300 -0.712 0.000 1.217 70 P CA -0.019 62.622 63.100 -0.765 0.000 0.783 70 P CB 0.686 31.652 31.700 -1.224 0.000 0.898 71 I N -2.208 118.093 120.570 -0.450 0.000 3.074 71 I HA 0.638 4.808 4.170 -0.000 0.000 0.310 71 I C -1.324 174.875 176.117 0.135 0.000 1.153 71 I CA -1.333 59.923 61.300 -0.072 0.000 0.993 71 I CB 2.267 40.214 38.000 -0.089 0.000 1.237 71 I HN 0.073 nan 8.210 nan 0.000 0.443 72 I N 2.697 123.447 120.570 0.301 0.000 2.465 72 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 72 I C -0.382 175.792 176.117 0.094 0.000 1.014 72 I CA -0.512 60.961 61.300 0.287 0.000 1.093 72 I CB 2.358 40.586 38.000 0.380 0.000 1.267 72 I HN 0.763 nan 8.210 nan 0.000 0.431 73 S N 7.098 122.842 115.700 0.072 0.000 2.462 73 S HA 0.799 5.269 4.470 -0.000 0.000 0.294 73 S C -0.630 174.114 174.600 0.240 0.000 1.144 73 S CA -0.654 57.529 58.200 -0.029 0.000 1.088 73 S CB 1.301 64.366 63.200 -0.224 0.000 1.009 73 S HN 0.440 nan 8.310 nan 0.000 0.484 74 I N 2.194 122.847 120.570 0.139 0.000 2.569 74 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 74 I C -1.038 174.976 176.117 -0.171 0.000 1.088 74 I CA -1.176 60.079 61.300 -0.076 0.000 1.047 74 I CB 2.319 40.113 38.000 -0.343 0.000 1.237 74 I HN 0.369 nan 8.210 nan 0.000 0.421 75 V N 6.163 125.874 119.914 -0.337 0.000 2.394 75 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 75 V C -0.840 175.043 176.094 -0.350 0.000 1.031 75 V CA -0.396 61.738 62.300 -0.276 0.000 0.881 75 V CB 1.086 32.727 31.823 -0.303 0.000 0.982 75 V HN 0.441 nan 8.190 nan 0.000 0.451 76 Y N 2.900 123.174 120.300 -0.043 0.000 2.377 76 Y HA 0.515 5.065 4.550 -0.000 0.000 0.339 76 Y C 0.333 176.240 175.900 0.013 0.000 1.011 76 Y CA -0.466 57.622 58.100 -0.020 0.000 1.093 76 Y CB 1.832 40.244 38.460 -0.080 0.000 1.201 76 Y HN 0.616 nan 8.280 nan 0.000 0.455 77 E N 2.062 122.420 120.200 0.263 0.000 2.187 77 E HA 0.725 5.075 4.350 -0.000 0.000 0.268 77 E C -0.628 176.174 176.600 0.337 0.000 0.896 77 E CA -0.589 55.940 56.400 0.215 0.000 0.766 77 E CB 1.511 31.281 29.700 0.116 0.000 1.142 77 E HN 0.871 nan 8.360 nan 0.000 0.408 78 G N 1.504 110.513 108.800 0.350 0.000 2.356 78 G HA2 0.127 4.087 3.960 -0.000 0.000 0.294 78 G HA3 0.127 4.087 3.960 -0.000 0.000 0.294 78 G C -1.063 173.994 174.900 0.261 0.000 1.423 78 G CA -0.817 44.468 45.100 0.309 0.000 0.806 78 G HN 0.376 nan 8.290 nan 0.000 0.527 79 T N 1.331 115.948 114.554 0.105 0.000 2.793 79 T HA 0.342 4.692 4.350 -0.000 0.000 0.289 79 T C 0.586 175.399 174.700 0.188 0.000 0.956 79 T CA 1.771 63.927 62.100 0.093 0.000 1.177 79 T CB 0.480 69.352 68.868 0.007 0.000 0.897 79 T HN 1.048 nan 8.240 nan 0.000 0.533 80 D N 1.619 122.112 120.400 0.154 0.000 2.870 80 D HA -0.238 4.402 4.640 -0.000 0.000 0.228 80 D C 1.126 177.531 176.300 0.174 0.000 1.147 80 D CA 0.823 54.905 54.000 0.136 0.000 0.757 80 D CB -1.114 39.751 40.800 0.109 0.000 1.091 80 D HN 0.662 nan 8.370 nan 0.000 0.429 81 A N 0.485 123.426 122.820 0.201 0.000 1.862 81 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 81 A C 2.392 179.889 177.584 -0.145 0.000 1.251 81 A CA 2.157 54.169 52.037 -0.043 0.000 0.673 81 A CB -0.955 18.023 19.000 -0.038 0.000 0.843 81 A HN 0.527 nan 8.150 nan 0.000 0.458 82 I N -0.975 119.553 120.570 -0.071 0.000 3.530 82 I HA -0.419 3.750 4.170 -0.000 0.000 0.172 82 I C 2.738 178.818 176.117 -0.063 0.000 0.797 82 I CA 2.381 63.646 61.300 -0.058 0.000 1.045 82 I CB -1.272 36.723 38.000 -0.009 0.000 0.803 82 I HN 0.550 nan 8.210 nan 0.000 0.309 83 S N 0.285 115.975 115.700 -0.017 0.000 2.365 83 S HA -0.239 4.231 4.470 -0.000 0.000 0.221 83 S C 2.045 176.637 174.600 -0.013 0.000 1.037 83 S CA 1.906 60.104 58.200 -0.003 0.000 1.060 83 S CB -0.163 63.050 63.200 0.021 0.000 0.974 83 S HN 0.245 nan 8.310 nan 0.000 0.427 84 K N 1.245 121.655 120.400 0.017 0.000 2.015 84 K HA -0.134 4.186 4.320 -0.000 0.000 0.220 84 K C 2.104 178.666 176.600 -0.063 0.000 1.055 84 K CA 1.954 58.277 56.287 0.059 0.000 0.951 84 K CB -1.283 31.401 32.500 0.308 0.000 0.725 84 K HN 0.508 nan 8.250 nan 0.000 0.449 85 I N 0.459 120.865 120.570 -0.273 0.000 2.151 85 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 85 I C 2.536 178.559 176.117 -0.155 0.000 1.080 85 I CA 1.303 62.409 61.300 -0.324 0.000 1.339 85 I CB -0.487 37.252 38.000 -0.434 0.000 1.039 85 I HN 0.190 nan 8.210 nan 0.000 0.409 86 R N 1.499 121.931 120.500 -0.112 0.000 2.113 86 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 86 R C 2.327 178.608 176.300 -0.031 0.000 1.142 86 R CA 1.818 57.882 56.100 -0.059 0.000 0.953 86 R CB -0.524 29.758 30.300 -0.030 0.000 0.860 86 R HN 0.265 nan 8.270 nan 0.000 0.438 87 R N -0.695 119.792 120.500 -0.022 0.000 2.081 87 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 87 R C 2.121 178.417 176.300 -0.007 0.000 1.131 87 R CA 1.326 57.424 56.100 -0.003 0.000 0.960 87 R CB -0.561 29.745 30.300 0.010 0.000 0.856 87 R HN 0.153 nan 8.270 nan 0.000 0.436 88 L N 1.775 122.985 121.223 -0.021 0.000 1.997 88 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 88 L C 2.558 179.417 176.870 -0.020 0.000 1.074 88 L CA 1.961 56.788 54.840 -0.021 0.000 0.763 88 L CB -0.952 41.078 42.059 -0.048 0.000 0.890 88 L HN 0.287 nan 8.230 nan 0.000 0.434 89 Q N -0.941 118.843 119.800 -0.027 0.000 2.084 89 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 89 Q C 1.441 177.445 176.000 0.007 0.000 0.978 89 Q CA 1.233 57.031 55.803 -0.008 0.000 0.844 89 Q CB -0.279 28.457 28.738 -0.004 0.000 0.898 89 Q HN 0.545 nan 8.270 nan 0.000 0.426 90 G N 1.595 110.400 108.800 0.008 0.000 2.594 90 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.297 90 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.297 90 G C -0.290 174.623 174.900 0.022 0.000 1.273 90 G CA 0.425 45.534 45.100 0.014 0.000 0.974 90 G HN 0.862 nan 8.290 nan 0.000 0.552 91 N N -1.716 116.994 118.700 0.017 0.000 2.774 91 N HA 0.579 5.319 4.740 -0.000 0.000 0.264 91 N C 0.813 176.327 175.510 0.008 0.000 1.415 91 N CA -0.546 52.514 53.050 0.016 0.000 0.815 91 N CB 0.501 38.999 38.487 0.018 0.000 1.514 91 N HN 0.408 nan 8.380 nan 0.000 0.523 92 I N -0.123 120.448 120.570 0.002 0.000 3.164 92 I HA -0.054 4.116 4.170 -0.000 0.000 0.278 92 I C 0.957 177.072 176.117 -0.004 0.000 1.320 92 I CA 0.868 62.165 61.300 -0.005 0.000 1.422 92 I CB -1.257 36.734 38.000 -0.014 0.000 1.066 92 I HN 0.538 nan 8.210 nan 0.000 0.503 93 L N -0.176 121.047 121.223 -0.000 0.000 2.590 93 L HA 0.098 4.438 4.340 -0.000 0.000 0.227 93 L C 0.238 177.109 176.870 0.002 0.000 1.099 93 L CA 0.448 55.288 54.840 0.000 0.000 0.872 93 L CB 0.222 42.282 42.059 0.001 0.000 1.088 93 L HN 0.090 nan 8.230 nan 0.000 0.479 94 T N -0.022 114.534 114.554 0.004 0.000 2.809 94 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 94 T C -2.540 172.162 174.700 0.003 0.000 1.015 94 T CA -1.620 60.483 62.100 0.004 0.000 0.954 94 T CB 1.419 70.291 68.868 0.006 0.000 0.950 94 T HN -0.259 nan 8.240 nan 0.000 0.450 95 P HA 0.323 nan 4.420 nan 0.000 0.269 95 P C 1.254 178.555 177.300 0.002 0.000 1.217 95 P CA 0.861 63.961 63.100 0.001 0.000 0.783 95 P CB 0.362 32.062 31.700 0.000 0.000 0.898 96 G N -0.242 108.559 108.800 0.001 0.000 2.284 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.230 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.230 96 G C 0.421 175.322 174.900 0.001 0.000 1.021 96 G CA 0.409 45.510 45.100 0.001 0.000 0.619 96 G HN 0.874 nan 8.290 nan 0.000 0.510 97 T N -1.177 113.378 114.554 0.002 0.000 2.897 97 T HA 0.756 5.106 4.350 -0.000 0.000 0.278 97 T C 1.690 176.390 174.700 0.000 0.000 0.981 97 T CA -0.150 61.951 62.100 0.001 0.000 0.973 97 T CB 1.565 70.435 68.868 0.004 0.000 1.092 97 T HN 0.224 nan 8.240 nan 0.000 0.543 98 I N 0.188 120.758 120.570 -0.000 0.000 2.202 98 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 98 I C 3.113 179.233 176.117 0.006 0.000 1.091 98 I CA 1.101 62.401 61.300 0.001 0.000 1.368 98 I CB -0.315 37.685 38.000 0.000 0.000 1.058 98 I HN 0.649 nan 8.210 nan 0.000 0.410 99 R N 0.602 121.109 120.500 0.011 0.000 2.090 99 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 99 R C 2.419 178.722 176.300 0.005 0.000 1.110 99 R CA 1.290 57.397 56.100 0.012 0.000 0.973 99 R CB -0.616 29.694 30.300 0.017 0.000 0.869 99 R HN 0.415 nan 8.270 nan 0.000 0.440 100 G N 0.925 109.728 108.800 0.004 0.000 2.432 100 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 100 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 100 G C 0.774 175.674 174.900 -0.000 0.000 1.135 100 G CA 1.022 46.123 45.100 0.002 0.000 0.767 100 G HN 0.224 nan 8.290 nan 0.000 0.550 101 D N -0.458 119.942 120.400 0.000 0.000 2.301 101 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 101 D C 2.280 178.579 176.300 -0.001 0.000 0.979 101 D CA 0.337 54.336 54.000 -0.001 0.000 0.874 101 D CB 0.342 41.141 40.800 -0.002 0.000 0.968 101 D HN 0.335 nan 8.370 nan 0.000 0.510 102 L N -0.706 120.517 121.223 0.000 0.000 2.878 102 L HA 0.445 4.785 4.340 -0.000 0.000 0.253 102 L C 0.522 177.393 176.870 0.002 0.000 1.135 102 L CA -0.147 54.693 54.840 0.001 0.000 0.943 102 L CB 0.735 42.796 42.059 0.002 0.000 1.307 102 L HN -0.156 nan 8.230 nan 0.000 0.545 103 A N 0.063 122.883 122.820 0.000 0.000 2.380 103 A HA 0.646 4.966 4.320 -0.000 0.000 0.315 103 A C -0.513 177.062 177.584 -0.014 0.000 1.101 103 A CA -0.288 51.746 52.037 -0.004 0.000 0.771 103 A CB 1.329 20.330 19.000 0.001 0.000 1.287 103 A HN 0.079 nan 8.150 nan 0.000 0.436 104 N N 0.469 119.155 118.700 -0.025 0.000 2.547 104 N HA 0.194 4.934 4.740 -0.000 0.000 0.285 104 N C -1.598 173.883 175.510 -0.048 0.000 1.600 104 N CA -0.051 52.981 53.050 -0.031 0.000 0.872 104 N CB 0.591 39.063 38.487 -0.025 0.000 1.412 104 N HN 0.701 nan 8.380 nan 0.000 0.489 105 D N -0.064 120.299 120.400 -0.062 0.000 2.769 105 D HA 0.083 4.723 4.640 -0.000 0.000 0.219 105 D C 0.739 176.975 176.300 -0.108 0.000 1.245 105 D CA -0.377 53.566 54.000 -0.094 0.000 0.801 105 D CB 1.202 41.928 40.800 -0.123 0.000 1.598 105 D HN 0.026 nan 8.370 nan 0.000 0.485 106 I N 1.000 121.495 120.570 -0.126 0.000 2.761 106 I HA 0.252 4.422 4.170 -0.000 0.000 0.261 106 I C 1.844 177.843 176.117 -0.196 0.000 1.198 106 I CA 1.019 62.237 61.300 -0.136 0.000 1.482 106 I CB -0.337 37.580 38.000 -0.139 0.000 1.100 106 I HN 0.376 nan 8.210 nan 0.000 0.445 107 G N 0.573 109.219 108.800 -0.257 0.000 2.486 107 G HA2 0.086 4.045 3.960 -0.000 0.000 0.210 107 G HA3 0.086 4.045 3.960 -0.000 0.000 0.210 107 G C 0.599 175.226 174.900 -0.455 0.000 1.168 107 G CA -0.194 44.683 45.100 -0.371 0.000 0.820 107 G HN 0.479 nan 8.290 nan 0.000 0.544 108 E N 1.819 121.763 120.200 -0.426 0.000 1.986 108 E HA 0.169 4.518 4.350 -0.000 0.000 0.264 108 E C -0.500 176.045 176.600 -0.091 0.000 1.023 108 E CA -0.349 55.842 56.400 -0.348 0.000 0.834 108 E CB 0.429 29.931 29.700 -0.331 0.000 1.111 108 E HN 0.489 nan 8.360 nan 0.000 0.417 109 N N 3.674 122.376 118.700 0.004 0.000 2.291 109 N HA 0.125 4.865 4.740 -0.000 0.000 0.244 109 N C 0.713 176.276 175.510 0.088 0.000 1.216 109 N CA -0.373 52.699 53.050 0.036 0.000 0.879 109 N CB 0.164 38.665 38.487 0.023 0.000 1.167 109 N HN 0.458 nan 8.380 nan 0.000 0.515 110 L N -1.716 119.589 121.223 0.136 0.000 4.081 110 L HA -0.276 4.064 4.340 -0.000 0.000 0.374 110 L C 0.018 176.965 176.870 0.129 0.000 0.713 110 L CA 1.646 56.563 54.840 0.128 0.000 2.809 110 L CB -1.012 41.090 42.059 0.072 0.000 0.820 110 L HN 0.441 nan 8.230 nan 0.000 0.697 111 I N -1.195 119.453 120.570 0.129 0.000 2.656 111 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 111 I C -0.743 175.486 176.117 0.185 0.000 1.144 111 I CA -0.673 60.702 61.300 0.126 0.000 1.038 111 I CB 1.907 39.951 38.000 0.074 0.000 1.244 111 I HN 0.152 nan 8.210 nan 0.000 0.420 112 H N 6.479 125.607 119.070 0.097 0.000 2.469 112 H HA 0.847 5.403 4.556 -0.000 0.000 0.342 112 H C -1.356 174.041 175.328 0.114 0.000 1.115 112 H CA -0.297 55.827 56.048 0.127 0.000 1.204 112 H CB 1.876 31.731 29.762 0.154 0.000 1.492 112 H HN 0.681 nan 8.280 nan 0.000 0.499 113 A N 3.622 126.060 122.820 -0.637 0.000 2.356 113 A HA 0.481 4.801 4.320 -0.000 0.000 0.310 113 A C -0.428 176.753 177.584 -0.671 0.000 1.075 113 A CA -0.766 50.945 52.037 -0.543 0.000 0.746 113 A CB 0.876 19.746 19.000 -0.218 0.000 1.221 113 A HN 0.802 nan 8.150 nan 0.000 0.443 114 S N 1.774 117.237 115.700 -0.395 0.000 2.593 114 S HA 0.019 4.489 4.470 -0.000 0.000 0.300 114 S C 0.751 175.337 174.600 -0.023 0.000 1.267 114 S CA 0.666 58.816 58.200 -0.083 0.000 1.065 114 S CB 0.330 63.534 63.200 0.006 0.000 0.807 114 S HN 0.782 nan 8.310 nan 0.000 0.499 115 D N 0.333 120.778 120.400 0.076 0.000 2.354 115 D HA 0.051 4.690 4.640 -0.000 0.000 0.209 115 D C 0.634 176.965 176.300 0.052 0.000 1.015 115 D CA 0.137 54.181 54.000 0.072 0.000 0.867 115 D CB 0.049 40.925 40.800 0.127 0.000 0.933 115 D HN 0.469 nan 8.370 nan 0.000 0.520 116 S N -1.017 114.712 115.700 0.047 0.000 2.596 116 S HA 0.248 4.718 4.470 -0.000 0.000 0.270 116 S C 0.585 175.203 174.600 0.031 0.000 1.155 116 S CA -0.781 57.441 58.200 0.037 0.000 0.827 116 S CB 2.233 65.456 63.200 0.039 0.000 1.130 116 S HN -0.119 nan 8.310 nan 0.000 0.467 117 E N 1.204 121.420 120.200 0.026 0.000 2.058 117 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 117 E C 0.912 177.527 176.600 0.026 0.000 0.997 117 E CA 1.893 58.308 56.400 0.025 0.000 0.801 117 E CB -0.326 29.388 29.700 0.023 0.000 0.746 117 E HN 0.682 nan 8.360 nan 0.000 0.450 118 D N 0.914 121.328 120.400 0.023 0.000 2.108 118 D HA -0.143 4.497 4.640 -0.000 0.000 0.190 118 D C 2.208 178.520 176.300 0.021 0.000 0.995 118 D CA 1.363 55.375 54.000 0.020 0.000 0.834 118 D CB -0.307 40.502 40.800 0.015 0.000 0.967 118 D HN 0.002 nan 8.370 nan 0.000 0.446 119 S N 1.172 116.887 115.700 0.026 0.000 2.393 119 S HA -0.293 4.177 4.470 -0.000 0.000 0.235 119 S C 2.189 176.810 174.600 0.034 0.000 1.061 119 S CA 1.794 60.013 58.200 0.031 0.000 1.129 119 S CB -0.562 62.676 63.200 0.064 0.000 1.011 119 S HN 0.440 nan 8.310 nan 0.000 0.436 120 A N 1.176 124.022 122.820 0.043 0.000 1.859 120 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 120 A C 2.406 180.026 177.584 0.059 0.000 1.198 120 A CA 2.136 54.204 52.037 0.052 0.000 0.629 120 A CB -1.254 17.770 19.000 0.040 0.000 0.830 120 A HN 0.361 nan 8.150 nan 0.000 0.446 121 V N 0.615 120.556 119.914 0.045 0.000 2.282 121 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 121 V C 2.416 178.537 176.094 0.045 0.000 1.057 121 V CA 2.476 64.803 62.300 0.046 0.000 1.032 121 V CB -0.985 30.858 31.823 0.032 0.000 0.645 121 V HN 0.609 nan 8.190 nan 0.000 0.447 122 D N 0.190 120.604 120.400 0.024 0.000 2.108 122 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 122 D C 2.240 178.539 176.300 -0.002 0.000 0.995 122 D CA 2.051 56.050 54.000 -0.001 0.000 0.834 122 D CB -0.168 40.619 40.800 -0.022 0.000 0.967 122 D HN 0.626 nan 8.370 nan 0.000 0.446 123 E N -0.160 120.040 120.200 -0.000 0.000 2.150 123 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 123 E C 2.403 179.155 176.600 0.254 0.000 0.985 123 E CA 0.384 56.807 56.400 0.038 0.000 0.814 123 E CB 0.045 29.721 29.700 -0.039 0.000 0.752 123 E HN 0.421 nan 8.360 nan 0.000 0.466 124 I N 1.379 122.081 120.570 0.220 0.000 2.179 124 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 124 I C 2.442 178.724 176.117 0.275 0.000 1.088 124 I CA 1.278 62.759 61.300 0.301 0.000 1.357 124 I CB -0.634 37.487 38.000 0.202 0.000 1.051 124 I HN 0.129 nan 8.210 nan 0.000 0.409 125 S N 1.564 117.353 115.700 0.149 0.000 2.368 125 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 125 S C 2.014 176.643 174.600 0.048 0.000 1.030 125 S CA 1.077 59.336 58.200 0.097 0.000 0.999 125 S CB -0.892 62.335 63.200 0.045 0.000 0.844 125 S HN 0.340 nan 8.310 nan 0.000 0.459 126 I N 0.162 120.717 120.570 -0.025 0.000 2.118 126 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 126 I C 2.433 178.386 176.117 -0.272 0.000 1.070 126 I CA 1.845 63.016 61.300 -0.214 0.000 1.327 126 I CB -0.353 37.417 38.000 -0.384 0.000 1.034 126 I HN 0.340 nan 8.210 nan 0.000 0.405 127 W N -0.993 120.299 121.300 -0.013 0.000 2.576 127 W HA 0.048 4.707 4.660 -0.000 0.000 0.270 127 W C 0.718 177.043 176.519 -0.323 0.000 1.255 127 W CA -0.012 57.253 57.345 -0.134 0.000 1.314 127 W CB 0.140 29.511 29.460 -0.149 0.000 1.101 127 W HN -0.103 nan 8.180 nan 0.000 0.595 128 F N -0.113 120.023 119.950 0.310 0.000 2.566 128 F HA 0.320 4.847 4.527 -0.000 0.000 0.347 128 F C -1.978 173.895 175.800 0.122 0.000 1.515 128 F CA -2.526 55.598 58.000 0.207 0.000 1.103 128 F CB 0.396 39.501 39.000 0.175 0.000 1.385 128 F HN -0.271 nan 8.300 nan 0.000 0.560 129 P HA -0.108 nan 4.420 nan 0.000 0.234 129 P C -0.232 177.137 177.300 0.114 0.000 1.162 129 P CA 1.176 64.351 63.100 0.125 0.000 0.759 129 P CB 0.124 31.866 31.700 0.070 0.000 0.813 130 E N 0.000 120.286 120.200 0.143 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.461 56.400 0.101 0.000 0.976 130 E CB 0.000 29.755 29.700 0.092 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440