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 3evw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP 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 0.000 176.912 176.870 0.070 0.000 1.165 1 L CA 0.000 54.884 54.840 0.073 0.000 0.813 1 L CB 0.000 42.094 42.059 0.058 0.000 0.961 2 Q N 3.699 123.551 119.800 0.087 0.000 2.668 2 Q HA 0.720 5.060 4.340 -0.000 0.000 0.298 2 Q C -1.265 174.778 176.000 0.072 0.000 1.071 2 Q CA -1.194 54.649 55.803 0.067 0.000 0.789 2 Q CB 2.453 31.223 28.738 0.054 0.000 1.497 2 Q HN 0.440 nan 8.270 nan 0.000 0.460 3 R N 0.060 120.593 120.500 0.055 0.000 2.750 3 R HA 0.709 5.049 4.340 -0.000 0.000 0.281 3 R C -1.097 175.235 176.300 0.053 0.000 0.972 3 R CA -0.607 55.527 56.100 0.056 0.000 0.912 3 R CB 2.340 32.666 30.300 0.043 0.000 1.187 3 R HN 0.639 nan 8.270 nan 0.000 0.464 4 T N 1.161 115.754 114.554 0.064 0.000 2.923 4 T HA 0.408 4.758 4.350 -0.000 0.000 0.311 4 T C -1.486 173.291 174.700 0.129 0.000 1.183 4 T CA -0.640 61.507 62.100 0.078 0.000 1.020 4 T CB 1.530 70.412 68.868 0.025 0.000 1.165 4 T HN 0.386 nan 8.240 nan 0.000 0.482 5 L N 4.580 125.904 121.223 0.168 0.000 2.290 5 L HA 0.784 5.124 4.340 -0.000 0.000 0.284 5 L C -0.851 176.161 176.870 0.236 0.000 1.078 5 L CA -0.171 54.798 54.840 0.216 0.000 0.815 5 L CB 1.005 43.222 42.059 0.264 0.000 1.162 5 L HN 0.493 nan 8.230 nan 0.000 0.435 6 V N 6.288 126.322 119.914 0.201 0.000 2.604 6 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 6 V C -0.332 175.820 176.094 0.097 0.000 1.043 6 V CA -0.611 61.811 62.300 0.204 0.000 0.888 6 V CB 2.049 34.035 31.823 0.272 0.000 0.995 6 V HN 0.560 nan 8.190 nan 0.000 0.429 7 L N 5.756 127.034 121.223 0.092 0.000 2.322 7 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 7 L C -0.663 176.236 176.870 0.048 0.000 1.014 7 L CA -0.495 54.313 54.840 -0.054 0.000 0.815 7 L CB 1.974 43.901 42.059 -0.221 0.000 1.247 7 L HN 0.484 nan 8.230 nan 0.000 0.421 8 I N 4.223 124.831 120.570 0.063 0.000 2.306 8 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 8 I C 0.319 176.543 176.117 0.178 0.000 1.036 8 I CA -0.401 60.970 61.300 0.117 0.000 1.221 8 I CB 0.647 38.708 38.000 0.101 0.000 1.385 8 I HN 0.558 nan 8.210 nan 0.000 0.472 9 K N 7.040 127.523 120.400 0.138 0.000 2.156 9 K HA 0.179 4.499 4.320 -0.000 0.000 0.242 9 K C -1.725 174.980 176.600 0.175 0.000 1.033 9 K CA -1.282 55.053 56.287 0.080 0.000 0.878 9 K CB 0.041 32.603 32.500 0.104 0.000 1.057 9 K HN 0.191 nan 8.250 nan 0.000 0.505 10 P HA -0.125 nan 4.420 nan 0.000 0.229 10 P C 0.324 177.800 177.300 0.294 0.000 1.160 10 P CA 1.006 64.169 63.100 0.104 0.000 0.777 10 P CB 0.045 31.641 31.700 -0.174 0.000 0.814 11 D N 0.284 120.915 120.400 0.385 0.000 2.144 11 D HA -0.138 4.501 4.640 -0.000 0.000 0.200 11 D C 1.805 178.235 176.300 0.218 0.000 0.978 11 D CA 1.380 55.580 54.000 0.333 0.000 0.833 11 D CB -1.188 39.802 40.800 0.316 0.000 0.961 11 D HN 0.084 nan 8.370 nan 0.000 0.470 12 A N 0.089 123.024 122.820 0.191 0.000 1.948 12 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 12 A C 2.060 179.629 177.584 -0.025 0.000 1.177 12 A CA 1.241 53.304 52.037 0.043 0.000 0.636 12 A CB -1.061 17.914 19.000 -0.040 0.000 0.815 12 A HN 0.232 nan 8.150 nan 0.000 0.449 13 F N -0.511 119.484 119.950 0.076 0.000 2.149 13 F HA -0.044 4.483 4.527 -0.000 0.000 0.294 13 F C 2.454 178.293 175.800 0.064 0.000 1.095 13 F CA 1.321 59.365 58.000 0.072 0.000 1.276 13 F CB -0.352 38.705 39.000 0.094 0.000 1.023 13 F HN 0.180 nan 8.300 nan 0.000 0.480 14 E N 0.999 121.358 120.200 0.265 0.000 2.070 14 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 14 E C 1.889 178.555 176.600 0.110 0.000 1.004 14 E CA 1.417 57.916 56.400 0.166 0.000 0.805 14 E CB -0.144 29.648 29.700 0.155 0.000 0.744 14 E HN 0.372 nan 8.360 nan 0.000 0.451 15 R N -0.280 120.274 120.500 0.091 0.000 2.320 15 R HA 0.127 4.467 4.340 -0.000 0.000 0.211 15 R C 0.378 176.690 176.300 0.020 0.000 0.931 15 R CA 0.372 56.501 56.100 0.048 0.000 1.071 15 R CB 0.237 30.561 30.300 0.041 0.000 1.025 15 R HN -0.070 nan 8.270 nan 0.000 0.495 16 S N 0.728 116.437 115.700 0.015 0.000 3.628 16 S HA -0.133 4.337 4.470 -0.000 0.000 0.373 16 S C 0.353 174.919 174.600 -0.058 0.000 0.968 16 S CA 0.420 58.606 58.200 -0.024 0.000 1.215 16 S CB -1.087 62.111 63.200 -0.004 0.000 0.912 16 S HN 0.431 nan 8.310 nan 0.000 0.495 17 L N -0.344 120.825 121.223 -0.089 0.000 2.959 17 L HA 0.152 4.492 4.340 -0.000 0.000 0.259 17 L C 1.734 178.525 176.870 -0.132 0.000 1.185 17 L CA -0.045 54.746 54.840 -0.082 0.000 0.998 17 L CB 0.346 42.379 42.059 -0.043 0.000 1.337 17 L HN 0.342 nan 8.230 nan 0.000 0.555 18 V N 0.569 120.342 119.914 -0.236 0.000 2.237 18 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 18 V C 2.733 178.738 176.094 -0.149 0.000 1.046 18 V CA 2.222 64.345 62.300 -0.294 0.000 1.007 18 V CB -0.748 30.768 31.823 -0.511 0.000 0.638 18 V HN 0.552 nan 8.190 nan 0.000 0.445 19 A N 0.075 122.822 122.820 -0.120 0.000 1.908 19 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 19 A C 2.183 179.741 177.584 -0.043 0.000 1.181 19 A CA 2.177 54.175 52.037 -0.066 0.000 0.627 19 A CB -0.639 18.326 19.000 -0.057 0.000 0.818 19 A HN 0.620 nan 8.150 nan 0.000 0.445 20 E N 0.544 120.716 120.200 -0.047 0.000 2.086 20 E HA -0.230 4.120 4.350 -0.000 0.000 0.205 20 E C 1.670 178.255 176.600 -0.024 0.000 1.027 20 E CA 2.206 58.587 56.400 -0.032 0.000 0.830 20 E CB -0.482 29.199 29.700 -0.032 0.000 0.751 20 E HN 0.648 nan 8.360 nan 0.000 0.456 21 I N -0.387 120.166 120.570 -0.029 0.000 2.163 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 21 I C 2.666 178.785 176.117 0.002 0.000 1.081 21 I CA 1.386 62.678 61.300 -0.014 0.000 1.353 21 I CB -0.334 37.659 38.000 -0.012 0.000 1.054 21 I HN 0.209 nan 8.210 nan 0.000 0.407 22 M N 0.511 120.122 119.600 0.018 0.000 2.149 22 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 22 M C 2.362 178.688 176.300 0.044 0.000 1.064 22 M CA 2.015 57.357 55.300 0.071 0.000 1.102 22 M CB -0.834 31.819 32.600 0.088 0.000 1.369 22 M HN 0.378 nan 8.290 nan 0.000 0.408 23 G N 0.229 109.038 108.800 0.016 0.000 2.442 23 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 23 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 23 G C 1.640 176.540 174.900 -0.001 0.000 1.141 23 G CA 0.646 45.751 45.100 0.008 0.000 0.763 23 G HN 0.410 nan 8.290 nan 0.000 0.554 24 R N -0.367 120.128 120.500 -0.009 0.000 2.148 24 R HA 0.105 4.445 4.340 -0.000 0.000 0.227 24 R C 2.414 178.704 176.300 -0.017 0.000 1.103 24 R CA 0.790 56.883 56.100 -0.013 0.000 0.983 24 R CB -0.236 30.055 30.300 -0.015 0.000 0.874 24 R HN 0.417 nan 8.270 nan 0.000 0.451 25 I N 0.058 120.598 120.570 -0.050 0.000 2.480 25 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 25 I C 2.481 178.583 176.117 -0.026 0.000 1.124 25 I CA 0.768 62.003 61.300 -0.108 0.000 1.444 25 I CB -0.103 37.635 38.000 -0.437 0.000 1.098 25 I HN 0.163 nan 8.210 nan 0.000 0.428 26 E N 1.439 121.638 120.200 -0.001 0.000 2.051 26 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 26 E C 2.037 178.639 176.600 0.003 0.000 0.991 26 E CA 1.153 57.578 56.400 0.041 0.000 0.799 26 E CB 0.200 29.935 29.700 0.058 0.000 0.748 26 E HN 0.140 nan 8.360 nan 0.000 0.449 27 K N 0.699 121.094 120.400 -0.007 0.000 2.152 27 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 27 K C 1.836 178.405 176.600 -0.052 0.000 1.048 27 K CA 0.996 57.268 56.287 -0.024 0.000 0.933 27 K CB -0.179 32.310 32.500 -0.018 0.000 0.721 27 K HN 0.097 nan 8.250 nan 0.000 0.447 28 K N 0.887 121.256 120.400 -0.052 0.000 2.458 28 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 28 K C -0.224 176.177 176.600 -0.332 0.000 1.024 28 K CA 0.068 56.279 56.287 -0.126 0.000 1.108 28 K CB -0.144 32.343 32.500 -0.020 0.000 0.846 28 K HN 0.184 nan 8.250 nan 0.000 0.518 29 N N -0.089 118.478 118.700 -0.222 0.000 2.816 29 N HA -0.176 4.564 4.740 -0.000 0.000 0.247 29 N C -1.375 173.920 175.510 -0.358 0.000 1.100 29 N CA -0.053 52.852 53.050 -0.242 0.000 0.687 29 N CB -0.971 37.368 38.487 -0.246 0.000 1.003 29 N HN 0.061 nan 8.380 nan 0.000 0.554 30 F N 0.869 120.798 119.950 -0.035 0.000 2.421 30 F HA 0.462 4.989 4.527 -0.000 0.000 0.337 30 F C 0.765 176.641 175.800 0.126 0.000 1.105 30 F CA -0.526 57.474 58.000 -0.000 0.000 1.049 30 F CB 1.133 40.048 39.000 -0.141 0.000 1.139 30 F HN -0.246 nan 8.300 nan 0.000 0.479 31 K N 3.857 124.482 120.400 0.376 0.000 2.138 31 K HA 0.464 4.784 4.320 -0.000 0.000 0.263 31 K C -0.489 176.273 176.600 0.270 0.000 0.965 31 K CA -0.586 55.860 56.287 0.265 0.000 0.868 31 K CB 2.242 34.823 32.500 0.135 0.000 1.083 31 K HN 0.597 nan 8.250 nan 0.000 0.443 32 I N 2.892 123.531 120.570 0.115 0.000 2.421 32 I HA -0.078 4.092 4.170 -0.000 0.000 0.291 32 I C 1.438 177.482 176.117 -0.121 0.000 1.089 32 I CA -0.091 61.129 61.300 -0.133 0.000 1.354 32 I CB 0.566 38.480 38.000 -0.142 0.000 1.413 32 I HN 0.282 nan 8.210 nan 0.000 0.513 33 V N 4.528 124.337 119.914 -0.175 0.000 2.725 33 V HA 0.000 4.120 4.120 -0.000 0.000 0.247 33 V C 0.662 176.608 176.094 -0.245 0.000 1.058 33 V CA 1.021 63.227 62.300 -0.158 0.000 1.080 33 V CB -0.216 31.531 31.823 -0.128 0.000 0.713 33 V HN 0.932 nan 8.190 nan 0.000 0.465 34 S N -0.605 114.874 115.700 -0.370 0.000 2.622 34 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 34 S C -1.077 173.232 174.600 -0.485 0.000 1.112 34 S CA -0.728 57.193 58.200 -0.465 0.000 0.837 34 S CB 1.864 64.646 63.200 -0.698 0.000 1.082 34 S HN 0.343 nan 8.310 nan 0.000 0.456 35 M N 1.297 120.783 119.600 -0.191 0.000 2.307 35 M HA 0.553 5.033 4.480 -0.000 0.000 0.279 35 M C -2.628 173.777 176.300 0.175 0.000 1.080 35 M CA -0.365 54.993 55.300 0.097 0.000 0.964 35 M CB 1.748 34.324 32.600 -0.039 0.000 1.825 35 M HN 0.783 nan 8.290 nan 0.000 0.489 36 K N 3.251 123.755 120.400 0.173 0.000 2.259 36 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 36 K C -1.642 174.778 176.600 -0.300 0.000 0.936 36 K CA -0.629 55.528 56.287 -0.217 0.000 0.810 36 K CB 2.516 34.627 32.500 -0.648 0.000 1.143 36 K HN 0.609 nan 8.250 nan 0.000 0.427 37 F N 3.061 122.770 119.950 -0.402 0.000 2.351 37 F HA 0.291 4.818 4.527 -0.000 0.000 0.362 37 F C -1.067 174.566 175.800 -0.277 0.000 1.131 37 F CA -1.306 56.549 58.000 -0.242 0.000 1.187 37 F CB 0.173 39.114 39.000 -0.098 0.000 1.434 37 F HN 0.485 nan 8.300 nan 0.000 0.553 38 W N 5.449 126.526 121.300 -0.372 0.000 2.666 38 W HA 0.153 4.813 4.660 -0.000 0.000 0.365 38 W C 1.787 177.827 176.519 -0.799 0.000 1.224 38 W CA -0.309 56.775 57.345 -0.436 0.000 1.515 38 W CB 0.744 30.099 29.460 -0.175 0.000 1.562 38 W HN 0.628 nan 8.180 nan 0.000 0.455 39 S N 2.615 117.881 115.700 -0.723 0.000 2.420 39 S HA -0.176 4.294 4.470 -0.000 0.000 0.237 39 S C 0.679 175.063 174.600 -0.360 0.000 1.023 39 S CA 1.254 59.010 58.200 -0.740 0.000 0.991 39 S CB -0.086 62.891 63.200 -0.372 0.000 0.792 39 S HN 0.466 nan 8.310 nan 0.000 0.488 40 K N -0.005 120.277 120.400 -0.196 0.000 2.635 40 K HA 0.462 4.782 4.320 -0.000 0.000 0.266 40 K C -1.193 175.351 176.600 -0.093 0.000 1.033 40 K CA -0.155 56.049 56.287 -0.139 0.000 0.919 40 K CB 1.253 33.687 32.500 -0.110 0.000 1.289 40 K HN 0.185 nan 8.250 nan 0.000 0.463 41 A N 4.882 127.638 122.820 -0.106 0.000 2.520 41 A HA 0.321 4.641 4.320 -0.000 0.000 0.245 41 A C -2.270 175.172 177.584 -0.237 0.000 1.072 41 A CA -0.781 51.142 52.037 -0.190 0.000 0.761 41 A CB -0.387 18.549 19.000 -0.107 0.000 1.004 41 A HN 0.406 nan 8.150 nan 0.000 0.499 42 P HA 0.035 nan 4.420 nan 0.000 0.264 42 P C 0.862 178.009 177.300 -0.255 0.000 1.183 42 P CA -0.017 62.914 63.100 -0.282 0.000 0.763 42 P CB 0.439 31.927 31.700 -0.355 0.000 0.807 43 R N 3.778 124.175 120.500 -0.171 0.000 2.115 43 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 43 R C 1.711 177.934 176.300 -0.129 0.000 1.111 43 R CA 1.487 57.507 56.100 -0.132 0.000 0.976 43 R CB -0.220 30.026 30.300 -0.090 0.000 0.870 43 R HN 0.592 nan 8.270 nan 0.000 0.445 44 N N 0.371 118.981 118.700 -0.151 0.000 2.270 44 N HA -0.170 4.570 4.740 -0.000 0.000 0.181 44 N C 1.757 177.138 175.510 -0.215 0.000 1.016 44 N CA 0.792 53.760 53.050 -0.136 0.000 0.870 44 N CB -0.330 38.079 38.487 -0.130 0.000 0.979 44 N HN 0.089 nan 8.380 nan 0.000 0.431 45 L N 1.443 122.447 121.223 -0.365 0.000 2.013 45 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 45 L C 2.483 179.067 176.870 -0.476 0.000 1.073 45 L CA 1.205 55.674 54.840 -0.619 0.000 0.753 45 L CB -0.588 40.893 42.059 -0.964 0.000 0.890 45 L HN 0.159 nan 8.230 nan 0.000 0.432 46 I N -0.896 119.527 120.570 -0.245 0.000 2.252 46 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 46 I C 2.432 178.606 176.117 0.096 0.000 1.102 46 I CA 1.169 62.464 61.300 -0.008 0.000 1.385 46 I CB -1.085 36.919 38.000 0.005 0.000 1.064 46 I HN 0.396 nan 8.210 nan 0.000 0.414 47 E N 0.304 120.538 120.200 0.057 0.000 2.110 47 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 47 E C 2.240 178.978 176.600 0.231 0.000 0.988 47 E CA 0.949 57.497 56.400 0.246 0.000 0.804 47 E CB 0.011 29.847 29.700 0.227 0.000 0.745 47 E HN 0.483 nan 8.360 nan 0.000 0.458 48 Q N -0.277 119.540 119.800 0.029 0.000 1.993 48 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 48 Q C 2.145 178.134 176.000 -0.018 0.000 0.984 48 Q CA 1.750 57.525 55.803 -0.047 0.000 0.837 48 Q CB -0.358 28.258 28.738 -0.202 0.000 0.902 48 Q HN 0.463 nan 8.270 nan 0.000 0.423 49 H N -0.859 118.111 119.070 -0.167 0.000 2.321 49 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 49 H C 1.514 176.747 175.328 -0.159 0.000 1.102 49 H CA 2.196 58.129 56.048 -0.192 0.000 1.266 49 H CB -0.068 29.580 29.762 -0.189 0.000 1.363 49 H HN 0.279 nan 8.280 nan 0.000 0.492 50 Y N -0.185 120.361 120.300 0.411 0.000 2.490 50 Y HA -0.037 4.513 4.550 -0.000 0.000 0.285 50 Y C 2.342 178.506 175.900 0.440 0.000 1.117 50 Y CA 0.475 58.887 58.100 0.520 0.000 1.262 50 Y CB 0.244 39.016 38.460 0.521 0.000 1.043 50 Y HN 0.152 nan 8.280 nan 0.000 0.553 51 K N 0.726 121.383 120.400 0.428 0.000 2.998 51 K HA -0.485 3.835 4.320 -0.000 0.000 0.212 51 K C 1.527 178.154 176.600 0.045 0.000 0.774 51 K CA 2.630 59.005 56.287 0.147 0.000 1.020 51 K CB -0.761 31.770 32.500 0.052 0.000 1.385 51 K HN 0.332 nan 8.250 nan 0.000 0.614 52 E N -0.727 119.485 120.200 0.020 0.000 2.516 52 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 52 E C 1.031 177.514 176.600 -0.194 0.000 1.069 52 E CA 0.989 57.313 56.400 -0.127 0.000 0.876 52 E CB 0.120 29.700 29.700 -0.200 0.000 0.843 52 E HN 0.469 nan 8.360 nan 0.000 0.530 53 H N -2.044 117.132 119.070 0.175 0.000 3.241 53 H HA 0.165 4.721 4.556 -0.000 0.000 0.260 53 H C 1.619 176.921 175.328 -0.044 0.000 1.084 53 H CA 0.855 57.015 56.048 0.188 0.000 1.203 53 H CB 0.460 30.504 29.762 0.471 0.000 1.524 53 H HN 0.192 nan 8.280 nan 0.000 0.521 54 S N 0.754 116.227 115.700 -0.379 0.000 2.528 54 S HA -0.151 4.319 4.470 -0.000 0.000 0.244 54 S C 1.816 176.098 174.600 -0.531 0.000 0.982 54 S CA 1.212 58.639 58.200 -1.288 0.000 0.953 54 S CB 0.223 62.614 63.200 -1.347 0.000 0.754 54 S HN 0.195 nan 8.310 nan 0.000 0.529 55 E N 1.423 121.467 120.200 -0.259 0.000 2.060 55 E HA 0.044 4.394 4.350 -0.000 0.000 0.189 55 E C 0.913 177.424 176.600 -0.148 0.000 0.974 55 E CA 0.664 56.965 56.400 -0.164 0.000 0.808 55 E CB -0.090 29.547 29.700 -0.104 0.000 0.768 55 E HN 0.547 nan 8.360 nan 0.000 0.453 56 Q N 0.078 119.771 119.800 -0.180 0.000 2.492 56 Q HA 0.019 4.359 4.340 -0.000 0.000 0.238 56 Q C 1.406 177.178 176.000 -0.381 0.000 1.045 56 Q CA 0.705 56.306 55.803 -0.336 0.000 0.934 56 Q CB 0.561 28.916 28.738 -0.638 0.000 1.276 56 Q HN 0.236 nan 8.270 nan 0.000 0.521 57 S N 0.137 115.635 115.700 -0.337 0.000 2.423 57 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 57 S C 1.715 176.269 174.600 -0.077 0.000 1.014 57 S CA 1.452 59.569 58.200 -0.138 0.000 0.965 57 S CB -0.494 62.687 63.200 -0.032 0.000 0.785 57 S HN 0.635 nan 8.310 nan 0.000 0.495 58 Y N -0.690 119.646 120.300 0.060 0.000 2.395 58 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 58 Y C 1.995 177.922 175.900 0.044 0.000 1.123 58 Y CA -0.326 57.785 58.100 0.019 0.000 1.227 58 Y CB -1.222 37.210 38.460 -0.046 0.000 1.012 58 Y HN 0.203 nan 8.280 nan 0.000 0.552 59 F N 2.425 122.319 119.950 -0.093 0.000 2.080 59 F HA -0.478 4.049 4.527 -0.000 0.000 0.289 59 F C 2.144 177.974 175.800 0.051 0.000 1.101 59 F CA 2.474 60.480 58.000 0.010 0.000 1.267 59 F CB -0.599 38.383 39.000 -0.030 0.000 0.943 59 F HN 0.106 nan 8.300 nan 0.000 0.508 60 N N 0.614 119.364 118.700 0.083 0.000 2.069 60 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 60 N C 1.496 176.975 175.510 -0.051 0.000 1.031 60 N CA 1.775 54.818 53.050 -0.012 0.000 0.852 60 N CB -0.787 37.752 38.487 0.086 0.000 1.018 60 N HN 0.454 nan 8.380 nan 0.000 0.423 61 D N 0.666 121.073 120.400 0.011 0.000 2.103 61 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 61 D C 1.632 177.944 176.300 0.019 0.000 0.997 61 D CA 0.852 54.866 54.000 0.022 0.000 0.833 61 D CB -0.741 40.085 40.800 0.043 0.000 0.961 61 D HN 0.406 nan 8.370 nan 0.000 0.447 62 N N -0.097 118.603 118.700 0.000 0.000 2.061 62 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 62 N C 1.923 177.400 175.510 -0.056 0.000 1.030 62 N CA 1.552 54.596 53.050 -0.010 0.000 0.856 62 N CB 0.038 38.447 38.487 -0.130 0.000 1.023 62 N HN 0.127 nan 8.380 nan 0.000 0.424 63 C N 0.750 119.916 119.300 -0.223 0.000 2.413 63 C HA -0.079 4.381 4.460 -0.000 0.000 0.276 63 C C 2.204 177.126 174.990 -0.115 0.000 1.248 63 C CA 0.314 59.196 59.018 -0.226 0.000 1.742 63 C CB -1.052 26.441 27.740 -0.412 0.000 2.017 63 C HN 0.539 nan 8.230 nan 0.000 0.481 64 D N -0.127 120.234 120.400 -0.065 0.000 2.144 64 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 64 D C 1.750 178.074 176.300 0.040 0.000 0.984 64 D CA 1.181 55.173 54.000 -0.013 0.000 0.834 64 D CB -0.457 40.349 40.800 0.010 0.000 0.955 64 D HN 0.631 nan 8.370 nan 0.000 0.465 65 F N 0.729 120.639 119.950 -0.066 0.000 2.163 65 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 65 F C 2.042 177.822 175.800 -0.034 0.000 1.094 65 F CA 0.794 58.766 58.000 -0.047 0.000 1.290 65 F CB -0.003 38.965 39.000 -0.054 0.000 1.017 65 F HN -0.217 nan 8.300 nan 0.000 0.483 66 M N 0.079 119.440 119.600 -0.398 0.000 2.700 66 M HA -0.033 4.447 4.480 -0.000 0.000 0.249 66 M C 1.303 177.427 176.300 -0.294 0.000 1.082 66 M CA 0.565 55.587 55.300 -0.462 0.000 1.077 66 M CB -0.516 31.978 32.600 -0.176 0.000 1.477 66 M HN 0.222 nan 8.290 nan 0.000 0.529 67 V N -0.399 119.383 119.914 -0.220 0.000 3.432 67 V HA 0.030 4.149 4.120 -0.000 0.000 0.298 67 V C 1.632 177.650 176.094 -0.125 0.000 1.464 67 V CA 0.701 62.910 62.300 -0.152 0.000 1.046 67 V CB 0.252 32.010 31.823 -0.110 0.000 0.887 67 V HN 0.480 nan 8.190 nan 0.000 0.441 68 S N -0.397 115.226 115.700 -0.129 0.000 2.561 68 S HA 0.398 4.868 4.470 -0.000 0.000 0.225 68 S C 0.866 175.430 174.600 -0.060 0.000 0.977 68 S CA 0.546 58.717 58.200 -0.048 0.000 0.926 68 S CB 0.362 63.595 63.200 0.055 0.000 0.769 68 S HN 0.827 nan 8.310 nan 0.000 0.533 69 G N 0.457 109.180 108.800 -0.128 0.000 2.441 69 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 69 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 69 G C -3.590 171.152 174.900 -0.263 0.000 1.393 69 G CA -1.207 43.806 45.100 -0.145 0.000 0.796 69 G HN -0.001 nan 8.290 nan 0.000 0.494 70 P HA 0.420 nan 4.420 nan 0.000 0.268 70 P C -0.121 176.813 177.300 -0.610 0.000 1.208 70 P CA 0.048 62.747 63.100 -0.669 0.000 0.777 70 P CB 0.701 31.805 31.700 -0.993 0.000 0.875 71 I N -1.459 118.914 120.570 -0.328 0.000 3.264 71 I HA 0.648 4.818 4.170 -0.000 0.000 0.315 71 I C -1.385 174.840 176.117 0.180 0.000 1.154 71 I CA -1.285 60.027 61.300 0.020 0.000 0.962 71 I CB 2.217 40.199 38.000 -0.029 0.000 1.265 71 I HN 0.069 nan 8.210 nan 0.000 0.463 72 I N 2.446 123.171 120.570 0.257 0.000 2.466 72 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 72 I C -0.597 175.527 176.117 0.011 0.000 1.026 72 I CA -0.600 60.822 61.300 0.202 0.000 1.078 72 I CB 2.326 40.509 38.000 0.304 0.000 1.249 72 I HN 0.715 nan 8.210 nan 0.000 0.429 73 S N 7.259 122.933 115.700 -0.043 0.000 2.422 73 S HA 0.762 5.232 4.470 -0.000 0.000 0.298 73 S C -0.556 174.160 174.600 0.193 0.000 1.118 73 S CA -0.632 57.511 58.200 -0.097 0.000 1.083 73 S CB 0.659 63.720 63.200 -0.230 0.000 0.971 73 S HN 0.439 nan 8.310 nan 0.000 0.478 74 I N 2.108 122.746 120.570 0.114 0.000 2.545 74 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 74 I C -0.825 175.246 176.117 -0.077 0.000 1.040 74 I CA -1.328 59.946 61.300 -0.045 0.000 1.068 74 I CB 2.086 39.901 38.000 -0.308 0.000 1.251 74 I HN 0.303 nan 8.210 nan 0.000 0.424 75 V N 5.811 125.577 119.914 -0.246 0.000 2.439 75 V HA 0.363 4.482 4.120 -0.000 0.000 0.282 75 V C -0.849 175.075 176.094 -0.284 0.000 1.039 75 V CA -0.403 61.782 62.300 -0.193 0.000 0.913 75 V CB 1.110 32.776 31.823 -0.262 0.000 0.983 75 V HN 0.471 nan 8.190 nan 0.000 0.460 76 Y N 3.065 123.349 120.300 -0.028 0.000 2.409 76 Y HA 0.558 5.108 4.550 -0.000 0.000 0.343 76 Y C 0.331 176.233 175.900 0.003 0.000 0.973 76 Y CA -0.677 57.413 58.100 -0.017 0.000 1.064 76 Y CB 2.005 40.421 38.460 -0.073 0.000 1.207 76 Y HN 0.751 nan 8.280 nan 0.000 0.452 77 E N 2.137 122.496 120.200 0.265 0.000 2.312 77 E HA 0.888 5.238 4.350 -0.000 0.000 0.267 77 E C -0.801 176.015 176.600 0.361 0.000 0.894 77 E CA -1.067 55.469 56.400 0.226 0.000 0.773 77 E CB 2.718 32.493 29.700 0.126 0.000 1.241 77 E HN 0.779 nan 8.360 nan 0.000 0.432 78 G N 0.700 109.709 108.800 0.348 0.000 2.321 78 G HA2 0.181 4.141 3.960 -0.000 0.000 0.298 78 G HA3 0.181 4.141 3.960 -0.000 0.000 0.298 78 G C -0.995 174.098 174.900 0.322 0.000 1.385 78 G CA -0.644 44.658 45.100 0.337 0.000 0.856 78 G HN 0.476 nan 8.290 nan 0.000 0.584 79 T N 1.139 115.799 114.554 0.177 0.000 2.871 79 T HA 0.323 4.672 4.350 -0.000 0.000 0.296 79 T C 0.812 175.657 174.700 0.241 0.000 0.998 79 T CA 1.676 63.863 62.100 0.145 0.000 1.162 79 T CB 0.658 69.556 68.868 0.051 0.000 0.947 79 T HN 1.135 nan 8.240 nan 0.000 0.536 80 D N 1.428 121.926 120.400 0.164 0.000 2.983 80 D HA -0.283 4.357 4.640 -0.000 0.000 0.225 80 D C 1.349 177.732 176.300 0.137 0.000 1.174 80 D CA 0.917 54.998 54.000 0.135 0.000 0.831 80 D CB -1.075 39.796 40.800 0.118 0.000 1.104 80 D HN 0.736 nan 8.370 nan 0.000 0.421 81 A N -0.158 122.754 122.820 0.155 0.000 1.940 81 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 81 A C 2.459 179.886 177.584 -0.262 0.000 1.190 81 A CA 1.840 53.758 52.037 -0.198 0.000 0.647 81 A CB -0.570 18.348 19.000 -0.137 0.000 0.821 81 A HN 0.564 nan 8.150 nan 0.000 0.457 82 I N -1.150 119.368 120.570 -0.086 0.000 2.090 82 I HA -0.234 3.936 4.170 -0.000 0.000 0.236 82 I C 2.897 178.979 176.117 -0.059 0.000 1.064 82 I CA 1.637 62.900 61.300 -0.061 0.000 1.324 82 I CB -0.404 37.593 38.000 -0.006 0.000 1.044 82 I HN 0.461 nan 8.210 nan 0.000 0.399 83 S N 0.745 116.434 115.700 -0.019 0.000 2.359 83 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 83 S C 2.186 176.776 174.600 -0.017 0.000 1.039 83 S CA 1.519 59.716 58.200 -0.005 0.000 1.042 83 S CB -0.159 63.053 63.200 0.020 0.000 0.915 83 S HN 0.205 nan 8.310 nan 0.000 0.439 84 K N 1.015 121.415 120.400 -0.000 0.000 2.002 84 K HA 0.028 4.348 4.320 -0.000 0.000 0.209 84 K C 2.139 178.703 176.600 -0.061 0.000 1.048 84 K CA 1.432 57.744 56.287 0.041 0.000 0.930 84 K CB -0.871 31.785 32.500 0.261 0.000 0.714 84 K HN 0.508 nan 8.250 nan 0.000 0.438 85 I N 0.974 121.382 120.570 -0.270 0.000 2.700 85 I HA -0.234 3.936 4.170 -0.000 0.000 0.261 85 I C 2.492 178.518 176.117 -0.151 0.000 1.219 85 I CA 0.776 61.892 61.300 -0.307 0.000 1.463 85 I CB -0.216 37.504 38.000 -0.467 0.000 1.092 85 I HN 0.109 nan 8.210 nan 0.000 0.452 86 R N 1.472 121.908 120.500 -0.105 0.000 2.062 86 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 86 R C 2.287 178.562 176.300 -0.042 0.000 1.125 86 R CA 1.308 57.366 56.100 -0.069 0.000 0.966 86 R CB -0.318 29.952 30.300 -0.051 0.000 0.861 86 R HN 0.077 nan 8.270 nan 0.000 0.433 87 R N -0.347 120.138 120.500 -0.025 0.000 2.105 87 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 87 R C 1.967 178.262 176.300 -0.009 0.000 1.135 87 R CA 1.492 57.587 56.100 -0.008 0.000 0.967 87 R CB -0.432 29.873 30.300 0.009 0.000 0.861 87 R HN 0.154 nan 8.270 nan 0.000 0.442 88 L N 0.704 121.917 121.223 -0.017 0.000 2.141 88 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 88 L C 2.385 179.240 176.870 -0.025 0.000 1.094 88 L CA 1.622 56.452 54.840 -0.016 0.000 0.763 88 L CB -0.399 41.646 42.059 -0.024 0.000 0.908 88 L HN 0.218 nan 8.230 nan 0.000 0.437 89 Q N -0.658 119.121 119.800 -0.035 0.000 2.079 89 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 89 Q C 1.318 177.308 176.000 -0.017 0.000 0.974 89 Q CA 0.934 56.720 55.803 -0.028 0.000 0.840 89 Q CB -0.121 28.591 28.738 -0.042 0.000 0.898 89 Q HN 0.534 nan 8.270 nan 0.000 0.430 90 G N 1.327 110.117 108.800 -0.017 0.000 2.574 90 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.295 90 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.295 90 G C -0.244 174.651 174.900 -0.008 0.000 1.300 90 G CA 0.351 45.446 45.100 -0.010 0.000 0.944 90 G HN 0.698 nan 8.290 nan 0.000 0.551 91 N N -2.122 116.575 118.700 -0.007 0.000 2.761 91 N HA 0.577 5.316 4.740 -0.000 0.000 0.283 91 N C 0.944 176.448 175.510 -0.010 0.000 1.377 91 N CA -0.728 52.317 53.050 -0.008 0.000 0.791 91 N CB 0.360 38.843 38.487 -0.007 0.000 1.540 91 N HN 0.332 nan 8.380 nan 0.000 0.539 92 I N -0.314 120.247 120.570 -0.015 0.000 2.800 92 I HA -0.072 4.098 4.170 -0.000 0.000 0.266 92 I C 1.267 177.376 176.117 -0.014 0.000 1.249 92 I CA 0.941 62.231 61.300 -0.018 0.000 1.458 92 I CB -1.226 36.758 38.000 -0.027 0.000 1.093 92 I HN 0.549 nan 8.210 nan 0.000 0.466 93 L N -0.744 120.472 121.223 -0.011 0.000 2.638 93 L HA 0.095 4.434 4.340 -0.000 0.000 0.232 93 L C 0.244 177.110 176.870 -0.006 0.000 1.099 93 L CA 0.335 55.170 54.840 -0.008 0.000 0.883 93 L CB 0.200 42.255 42.059 -0.006 0.000 1.136 93 L HN 0.043 nan 8.230 nan 0.000 0.492 94 T N 0.114 114.665 114.554 -0.005 0.000 2.809 94 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 94 T C -2.563 172.135 174.700 -0.004 0.000 1.015 94 T CA -1.648 60.450 62.100 -0.004 0.000 0.954 94 T CB 1.359 70.225 68.868 -0.002 0.000 0.950 94 T HN -0.260 nan 8.240 nan 0.000 0.450 95 P HA 0.347 nan 4.420 nan 0.000 0.269 95 P C 1.204 178.502 177.300 -0.004 0.000 1.209 95 P CA 0.829 63.926 63.100 -0.004 0.000 0.776 95 P CB 0.491 32.188 31.700 -0.004 0.000 0.876 96 G N 0.601 109.398 108.800 -0.004 0.000 2.284 96 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.216 96 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.216 96 G C 0.354 175.252 174.900 -0.003 0.000 1.009 96 G CA 0.285 45.383 45.100 -0.003 0.000 0.625 96 G HN 0.849 nan 8.290 nan 0.000 0.501 97 T N -1.030 113.522 114.554 -0.004 0.000 2.936 97 T HA 0.725 5.075 4.350 -0.000 0.000 0.282 97 T C 1.667 176.364 174.700 -0.006 0.000 1.003 97 T CA -0.078 62.019 62.100 -0.005 0.000 1.005 97 T CB 1.728 70.593 68.868 -0.006 0.000 1.097 97 T HN 0.243 nan 8.240 nan 0.000 0.532 98 I N 0.337 120.903 120.570 -0.008 0.000 2.208 98 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 98 I C 3.056 179.172 176.117 -0.003 0.000 1.097 98 I CA 1.454 62.750 61.300 -0.006 0.000 1.363 98 I CB -0.284 37.712 38.000 -0.006 0.000 1.051 98 I HN 0.647 nan 8.210 nan 0.000 0.413 99 R N 0.102 120.600 120.500 -0.003 0.000 2.100 99 R HA 0.028 4.368 4.340 -0.000 0.000 0.220 99 R C 2.411 178.707 176.300 -0.006 0.000 1.091 99 R CA 0.960 57.058 56.100 -0.003 0.000 0.986 99 R CB -0.540 29.758 30.300 -0.003 0.000 0.888 99 R HN 0.419 nan 8.270 nan 0.000 0.444 100 G N 0.990 109.786 108.800 -0.007 0.000 2.462 100 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 100 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 100 G C 0.765 175.661 174.900 -0.007 0.000 1.121 100 G CA 1.049 46.145 45.100 -0.007 0.000 0.758 100 G HN 0.222 nan 8.290 nan 0.000 0.559 101 D N -0.589 119.807 120.400 -0.006 0.000 2.355 101 D HA 0.160 4.800 4.640 -0.000 0.000 0.206 101 D C 2.142 178.438 176.300 -0.006 0.000 1.010 101 D CA 0.304 54.300 54.000 -0.006 0.000 0.875 101 D CB 0.470 41.266 40.800 -0.006 0.000 0.966 101 D HN 0.367 nan 8.370 nan 0.000 0.512 102 L N -0.829 120.391 121.223 -0.005 0.000 3.128 102 L HA 0.466 4.806 4.340 -0.000 0.000 0.277 102 L C 0.411 177.280 176.870 -0.003 0.000 1.171 102 L CA -0.173 54.665 54.840 -0.004 0.000 1.008 102 L CB 0.910 42.968 42.059 -0.002 0.000 1.442 102 L HN -0.176 nan 8.230 nan 0.000 0.584 103 A N -0.022 122.794 122.820 -0.006 0.000 2.413 103 A HA 0.685 5.005 4.320 -0.000 0.000 0.307 103 A C -0.372 177.199 177.584 -0.021 0.000 1.087 103 A CA -0.250 51.781 52.037 -0.011 0.000 0.750 103 A CB 1.462 20.459 19.000 -0.005 0.000 1.296 103 A HN 0.033 nan 8.150 nan 0.000 0.423 104 N N -0.152 118.528 118.700 -0.033 0.000 2.232 104 N HA 0.182 4.922 4.740 -0.000 0.000 0.240 104 N C -1.453 174.025 175.510 -0.055 0.000 1.307 104 N CA 0.029 53.057 53.050 -0.038 0.000 0.859 104 N CB 0.634 39.102 38.487 -0.032 0.000 1.260 104 N HN 0.695 nan 8.380 nan 0.000 0.501 105 D N -0.756 119.601 120.400 -0.072 0.000 2.601 105 D HA 0.251 4.890 4.640 -0.000 0.000 0.230 105 D C 1.052 177.284 176.300 -0.114 0.000 1.106 105 D CA -0.595 53.343 54.000 -0.103 0.000 0.873 105 D CB 1.336 42.048 40.800 -0.147 0.000 1.515 105 D HN -0.011 nan 8.370 nan 0.000 0.468 106 I N 0.338 120.831 120.570 -0.128 0.000 2.928 106 I HA 0.293 4.463 4.170 -0.000 0.000 0.266 106 I C 1.670 177.660 176.117 -0.212 0.000 1.234 106 I CA 0.743 61.951 61.300 -0.154 0.000 1.483 106 I CB -0.321 37.588 38.000 -0.152 0.000 1.097 106 I HN 0.368 nan 8.210 nan 0.000 0.455 107 G N 0.311 108.970 108.800 -0.236 0.000 2.727 107 G HA2 0.188 4.148 3.960 -0.000 0.000 0.203 107 G HA3 0.188 4.148 3.960 -0.000 0.000 0.203 107 G C 0.427 175.065 174.900 -0.436 0.000 1.117 107 G CA -0.240 44.671 45.100 -0.315 0.000 0.817 107 G HN 0.428 nan 8.290 nan 0.000 0.553 108 E N 1.664 121.593 120.200 -0.452 0.000 2.035 108 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 108 E C -0.698 175.842 176.600 -0.100 0.000 0.953 108 E CA -0.432 55.721 56.400 -0.412 0.000 0.777 108 E CB 0.779 30.187 29.700 -0.486 0.000 1.104 108 E HN 0.452 nan 8.360 nan 0.000 0.408 109 N N 4.350 123.069 118.700 0.032 0.000 2.301 109 N HA 0.120 4.860 4.740 -0.000 0.000 0.247 109 N C 0.549 176.113 175.510 0.089 0.000 1.347 109 N CA -0.340 52.732 53.050 0.037 0.000 0.844 109 N CB 0.072 38.563 38.487 0.007 0.000 1.332 109 N HN 0.560 nan 8.380 nan 0.000 0.494 110 L N -1.522 119.789 121.223 0.147 0.000 3.271 110 L HA -0.260 4.080 4.340 -0.000 0.000 0.385 110 L C -0.057 176.887 176.870 0.123 0.000 0.696 110 L CA 1.815 56.733 54.840 0.129 0.000 3.118 110 L CB -0.950 41.150 42.059 0.069 0.000 0.639 110 L HN 0.472 nan 8.230 nan 0.000 0.752 111 I N -1.205 119.435 120.570 0.116 0.000 2.692 111 I HA 0.427 4.596 4.170 -0.000 0.000 0.293 111 I C -0.635 175.570 176.117 0.145 0.000 1.200 111 I CA -0.646 60.720 61.300 0.111 0.000 1.036 111 I CB 1.955 39.994 38.000 0.065 0.000 1.258 111 I HN 0.157 nan 8.210 nan 0.000 0.421 112 H N 6.219 125.336 119.070 0.078 0.000 2.457 112 H HA 0.838 5.394 4.556 -0.000 0.000 0.335 112 H C -1.137 174.252 175.328 0.102 0.000 1.115 112 H CA -0.249 55.866 56.048 0.112 0.000 1.219 112 H CB 1.743 31.571 29.762 0.111 0.000 1.471 112 H HN 0.707 nan 8.280 nan 0.000 0.491 113 A N 3.595 126.158 122.820 -0.429 0.000 2.359 113 A HA 0.439 4.759 4.320 -0.000 0.000 0.303 113 A C -0.582 176.817 177.584 -0.307 0.000 1.066 113 A CA -0.821 51.096 52.037 -0.201 0.000 0.730 113 A CB 1.092 20.021 19.000 -0.119 0.000 1.211 113 A HN 0.761 nan 8.150 nan 0.000 0.439 114 S N 1.518 117.222 115.700 0.006 0.000 2.558 114 S HA 0.174 4.644 4.470 -0.000 0.000 0.288 114 S C 0.505 175.118 174.600 0.021 0.000 1.318 114 S CA 0.449 58.712 58.200 0.104 0.000 1.056 114 S CB 0.527 63.819 63.200 0.154 0.000 0.853 114 S HN 0.781 nan 8.310 nan 0.000 0.505 115 D N -0.419 120.009 120.400 0.047 0.000 2.398 115 D HA 0.097 4.737 4.640 -0.000 0.000 0.210 115 D C 0.359 176.681 176.300 0.037 0.000 1.094 115 D CA -0.101 53.917 54.000 0.030 0.000 0.839 115 D CB 0.014 40.841 40.800 0.044 0.000 0.963 115 D HN 0.442 nan 8.370 nan 0.000 0.506 116 S N -1.059 114.668 115.700 0.045 0.000 2.570 116 S HA 0.290 4.760 4.470 -0.000 0.000 0.270 116 S C 0.503 175.126 174.600 0.039 0.000 1.149 116 S CA -0.805 57.417 58.200 0.037 0.000 0.837 116 S CB 2.024 65.246 63.200 0.036 0.000 1.124 116 S HN -0.110 nan 8.310 nan 0.000 0.465 117 E N 1.105 121.325 120.200 0.033 0.000 2.118 117 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 117 E C 0.689 177.311 176.600 0.036 0.000 0.992 117 E CA 2.042 58.462 56.400 0.035 0.000 0.804 117 E CB -0.382 29.336 29.700 0.030 0.000 0.741 117 E HN 0.774 nan 8.360 nan 0.000 0.458 118 D N 0.883 121.301 120.400 0.030 0.000 2.078 118 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 118 D C 2.145 178.461 176.300 0.026 0.000 0.990 118 D CA 1.804 55.818 54.000 0.024 0.000 0.827 118 D CB -0.417 40.393 40.800 0.018 0.000 0.975 118 D HN 0.106 nan 8.370 nan 0.000 0.451 119 S N 0.853 116.572 115.700 0.032 0.000 2.402 119 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 119 S C 2.091 176.721 174.600 0.050 0.000 1.030 119 S CA 0.986 59.207 58.200 0.034 0.000 1.003 119 S CB -0.711 62.527 63.200 0.064 0.000 0.813 119 S HN 0.367 nan 8.310 nan 0.000 0.477 120 A N 2.607 125.466 122.820 0.064 0.000 1.841 120 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 120 A C 2.554 180.189 177.584 0.085 0.000 1.199 120 A CA 2.165 54.252 52.037 0.082 0.000 0.621 120 A CB -1.446 17.595 19.000 0.068 0.000 0.835 120 A HN 0.645 nan 8.150 nan 0.000 0.445 121 V N -0.378 119.574 119.914 0.064 0.000 2.287 121 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 121 V C 2.230 178.359 176.094 0.058 0.000 1.053 121 V CA 2.310 64.649 62.300 0.064 0.000 1.027 121 V CB -1.264 30.586 31.823 0.044 0.000 0.646 121 V HN 0.524 nan 8.190 nan 0.000 0.447 122 D N 0.803 121.221 120.400 0.030 0.000 2.205 122 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 122 D C 2.230 178.528 176.300 -0.003 0.000 1.002 122 D CA 2.481 56.480 54.000 -0.003 0.000 0.848 122 D CB -0.248 40.537 40.800 -0.026 0.000 0.975 122 D HN 0.698 nan 8.370 nan 0.000 0.449 123 E N -0.150 120.052 120.200 0.004 0.000 2.153 123 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 123 E C 2.447 179.228 176.600 0.302 0.000 0.988 123 E CA 0.494 56.930 56.400 0.060 0.000 0.811 123 E CB -0.023 29.673 29.700 -0.007 0.000 0.746 123 E HN 0.442 nan 8.360 nan 0.000 0.466 124 I N 1.396 122.125 120.570 0.265 0.000 2.226 124 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 124 I C 2.436 178.740 176.117 0.312 0.000 1.100 124 I CA 1.221 62.744 61.300 0.372 0.000 1.374 124 I CB -0.539 37.623 38.000 0.269 0.000 1.057 124 I HN 0.117 nan 8.210 nan 0.000 0.413 125 S N 1.443 117.239 115.700 0.160 0.000 2.382 125 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 125 S C 1.981 176.589 174.600 0.013 0.000 1.027 125 S CA 0.990 59.245 58.200 0.092 0.000 0.991 125 S CB -0.745 62.477 63.200 0.038 0.000 0.823 125 S HN 0.396 nan 8.310 nan 0.000 0.469 126 I N -0.572 119.954 120.570 -0.074 0.000 2.286 126 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 126 I C 2.124 177.966 176.117 -0.459 0.000 1.115 126 I CA 1.465 62.563 61.300 -0.337 0.000 1.392 126 I CB -0.302 37.370 38.000 -0.547 0.000 1.065 126 I HN 0.359 nan 8.210 nan 0.000 0.418 127 W N -0.856 120.393 121.300 -0.085 0.000 2.808 127 W HA 0.185 4.845 4.660 -0.000 0.000 0.266 127 W C 0.172 176.386 176.519 -0.507 0.000 1.247 127 W CA -0.320 56.871 57.345 -0.256 0.000 1.440 127 W CB 0.320 29.587 29.460 -0.321 0.000 1.040 127 W HN -0.194 nan 8.180 nan 0.000 0.606 128 F N 0.407 120.547 119.950 0.317 0.000 2.686 128 F HA 0.341 4.868 4.527 -0.000 0.000 0.365 128 F C -1.885 173.988 175.800 0.121 0.000 1.196 128 F CA -2.684 55.439 58.000 0.204 0.000 1.198 128 F CB 0.771 39.870 39.000 0.165 0.000 1.454 128 F HN -0.316 nan 8.300 nan 0.000 0.539 129 P HA -0.173 nan 4.420 nan 0.000 0.216 129 P C 0.225 177.594 177.300 0.115 0.000 1.154 129 P CA 1.527 64.696 63.100 0.114 0.000 0.865 129 P CB 0.262 32.010 31.700 0.080 0.000 0.789 130 E N 0.000 120.280 120.200 0.134 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.460 56.400 0.100 0.000 0.976 130 E CB 0.000 29.754 29.700 0.090 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440