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 2ddz_1_B DATA FIRST_RESID 3 DATA SEQUENCE SMELLIIKER RIDYDGSAIR SHWAYRNFGI LGDSLVVFRG KCNVKVEEMV DATA SEQUENCE DIEDLRLRKE IKGDDMVHYI LELFWHPDIL LASSLQKLLI ARLVELLWNY DATA SEQUENCE GIEASRRGDD IYVNGRKLSI SIATVSPVSI KIHIGLNVKT VGVPPGVDAI DATA SEQUENCE GLEELGIDPT EFMERSAKAL VEEIEKVRKD SLKVRWVT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.657 174.600 0.096 0.000 1.055 3 S CA 0.000 58.245 58.200 0.076 0.000 1.107 3 S CB 0.000 63.234 63.200 0.057 0.000 0.593 4 M N 2.389 122.048 119.600 0.098 0.000 2.664 4 M HA 0.651 5.128 4.480 -0.005 0.000 0.314 4 M C -1.097 175.258 176.300 0.091 0.000 1.200 4 M CA -0.474 54.892 55.300 0.110 0.000 0.916 4 M CB 1.629 34.300 32.600 0.119 0.000 1.717 4 M HN 0.599 nan 8.290 nan 0.000 0.470 5 E N 2.868 123.129 120.200 0.102 0.000 2.249 5 E HA 0.396 4.743 4.350 -0.005 0.000 0.280 5 E C -1.414 175.242 176.600 0.094 0.000 1.016 5 E CA -0.450 56.008 56.400 0.096 0.000 0.830 5 E CB 1.786 31.554 29.700 0.113 0.000 1.081 5 E HN 0.577 nan 8.360 nan 0.000 0.395 6 L N 4.353 125.620 121.223 0.073 0.000 2.376 6 L HA 0.419 4.756 4.340 -0.005 0.000 0.275 6 L C -1.703 175.192 176.870 0.042 0.000 0.987 6 L CA -0.837 54.042 54.840 0.064 0.000 0.828 6 L CB 1.443 43.531 42.059 0.047 0.000 1.249 6 L HN 0.358 nan 8.230 nan 0.000 0.409 7 L N 6.572 127.819 121.223 0.040 0.000 2.372 7 L HA 0.622 4.959 4.340 -0.005 0.000 0.273 7 L C -1.261 175.593 176.870 -0.026 0.000 0.989 7 L CA -0.073 54.753 54.840 -0.024 0.000 0.841 7 L CB 1.216 43.220 42.059 -0.092 0.000 1.225 7 L HN 0.578 nan 8.230 nan 0.000 0.414 8 I N 6.366 126.914 120.570 -0.037 0.000 2.312 8 I HA 0.337 4.504 4.170 -0.005 0.000 0.290 8 I C -0.300 175.791 176.117 -0.043 0.000 1.008 8 I CA -0.289 60.995 61.300 -0.027 0.000 1.226 8 I CB 1.276 39.261 38.000 -0.025 0.000 1.371 8 I HN 0.512 nan 8.210 nan 0.000 0.468 9 I N 7.691 128.254 120.570 -0.011 0.000 2.316 9 I HA 0.194 4.360 4.170 -0.005 0.000 0.286 9 I C 0.977 177.114 176.117 0.035 0.000 1.107 9 I CA -0.271 61.020 61.300 -0.015 0.000 1.219 9 I CB 0.421 38.407 38.000 -0.023 0.000 1.455 9 I HN 0.642 nan 8.210 nan 0.000 0.498 10 K N 3.318 123.723 120.400 0.009 0.000 2.005 10 K HA -0.076 4.241 4.320 -0.005 0.000 0.206 10 K C 1.439 178.055 176.600 0.027 0.000 1.044 10 K CA 1.313 57.610 56.287 0.016 0.000 0.942 10 K CB 0.125 32.628 32.500 0.006 0.000 0.727 10 K HN 0.462 nan 8.250 nan 0.000 0.439 11 E N 0.808 121.019 120.200 0.019 0.000 2.033 11 E HA -0.032 4.315 4.350 -0.005 0.000 0.189 11 E C 0.296 176.915 176.600 0.032 0.000 0.979 11 E CA 0.563 56.976 56.400 0.022 0.000 0.802 11 E CB 0.114 29.822 29.700 0.012 0.000 0.763 11 E HN 0.136 nan 8.360 nan 0.000 0.449 12 R N 1.666 122.183 120.500 0.029 0.000 2.543 12 R HA 0.217 4.554 4.340 -0.005 0.000 0.277 12 R C -0.064 176.281 176.300 0.076 0.000 1.074 12 R CA -0.224 55.900 56.100 0.040 0.000 1.076 12 R CB 0.481 30.795 30.300 0.024 0.000 0.993 12 R HN -0.056 nan 8.270 nan 0.000 0.459 13 R N 2.521 123.075 120.500 0.089 0.000 2.346 13 R HA 0.408 4.745 4.340 -0.005 0.000 0.311 13 R C -0.184 176.213 176.300 0.160 0.000 0.983 13 R CA -0.757 55.427 56.100 0.140 0.000 0.880 13 R CB 1.057 31.430 30.300 0.122 0.000 1.100 13 R HN 0.464 nan 8.270 nan 0.000 0.453 14 I N 2.790 123.518 120.570 0.262 0.000 2.389 14 I HA 0.218 4.385 4.170 -0.005 0.000 0.288 14 I C -0.018 176.321 176.117 0.371 0.000 0.999 14 I CA -0.995 60.431 61.300 0.209 0.000 1.129 14 I CB 1.600 39.541 38.000 -0.100 0.000 1.288 14 I HN 0.319 nan 8.210 nan 0.000 0.444 15 D N 4.476 125.021 120.400 0.242 0.000 2.339 15 D HA 0.171 4.808 4.640 -0.005 0.000 0.245 15 D C -0.709 175.730 176.300 0.231 0.000 1.115 15 D CA 0.397 54.542 54.000 0.242 0.000 0.917 15 D CB 0.905 41.788 40.800 0.139 0.000 1.192 15 D HN 0.345 nan 8.370 nan 0.000 0.428 16 Y N 1.272 121.558 120.300 -0.024 0.000 2.345 16 Y HA 0.254 4.801 4.550 -0.005 0.000 0.331 16 Y C -0.303 175.507 175.900 -0.150 0.000 0.959 16 Y CA -0.911 57.054 58.100 -0.225 0.000 1.204 16 Y CB 0.969 38.943 38.460 -0.810 0.000 1.135 16 Y HN 0.314 nan 8.280 nan 0.000 0.477 17 D N 2.001 122.066 120.400 -0.558 0.000 2.431 17 D HA 0.290 4.927 4.640 -0.005 0.000 0.213 17 D C 1.457 177.362 176.300 -0.658 0.000 1.130 17 D CA 0.408 54.138 54.000 -0.451 0.000 0.834 17 D CB 0.621 41.287 40.800 -0.224 0.000 0.985 17 D HN 0.796 nan 8.370 nan 0.000 0.504 18 G N 0.436 108.440 108.800 -1.326 0.000 2.194 18 G HA2 -0.370 3.586 3.960 -0.005 0.000 0.236 18 G HA3 -0.370 3.586 3.960 -0.005 0.000 0.236 18 G C 1.323 175.900 174.900 -0.538 0.000 0.987 18 G CA 0.556 45.048 45.100 -1.012 0.000 0.635 18 G HN 0.668 nan 8.290 nan 0.000 0.520 19 S N 0.334 115.779 115.700 -0.424 0.000 2.461 19 S HA 0.429 4.896 4.470 -0.005 0.000 0.228 19 S C 2.423 176.894 174.600 -0.215 0.000 1.005 19 S CA 1.274 59.350 58.200 -0.206 0.000 0.942 19 S CB -0.124 63.017 63.200 -0.097 0.000 0.776 19 S HN 1.709 nan 8.310 nan 0.000 0.514 20 A N 1.168 123.738 122.820 -0.418 0.000 2.216 20 A HA 0.263 4.580 4.320 -0.005 0.000 0.214 20 A C 1.931 179.187 177.584 -0.547 0.000 1.160 20 A CA 0.749 52.180 52.037 -1.009 0.000 0.725 20 A CB -0.751 17.574 19.000 -1.124 0.000 0.784 20 A HN 0.655 nan 8.150 nan 0.000 0.472 21 I N -0.892 119.559 120.570 -0.199 0.000 3.251 21 I HA -0.009 4.158 4.170 -0.005 0.000 0.277 21 I C 0.783 176.884 176.117 -0.027 0.000 1.268 21 I CA -0.034 61.225 61.300 -0.069 0.000 1.449 21 I CB -0.082 37.906 38.000 -0.019 0.000 1.083 21 I HN 0.257 nan 8.210 nan 0.000 0.464 22 R N 0.953 121.452 120.500 -0.001 0.000 2.707 22 R HA 0.149 4.486 4.340 -0.005 0.000 0.270 22 R C 0.685 177.059 176.300 0.124 0.000 1.083 22 R CA 0.060 56.197 56.100 0.062 0.000 1.182 22 R CB 0.246 30.598 30.300 0.087 0.000 1.084 22 R HN 0.232 nan 8.270 nan 0.000 0.528 23 S N 0.191 115.955 115.700 0.107 0.000 2.568 23 S HA -0.019 4.448 4.470 -0.005 0.000 0.282 23 S C 0.127 174.898 174.600 0.284 0.000 1.338 23 S CA -0.260 58.004 58.200 0.106 0.000 1.045 23 S CB 0.242 63.499 63.200 0.096 0.000 0.873 23 S HN 0.927 nan 8.310 nan 0.000 0.516 24 H N -1.897 117.344 119.070 0.286 0.000 3.366 24 H HA -0.208 4.345 4.556 -0.005 0.000 0.233 24 H C 0.441 175.940 175.328 0.285 0.000 1.102 24 H CA 1.338 57.596 56.048 0.351 0.000 1.184 24 H CB -1.937 28.000 29.762 0.291 0.000 1.216 24 H HN 0.832 nan 8.280 nan 0.000 0.317 25 W N 1.427 122.834 121.300 0.179 0.000 2.290 25 W HA -0.317 4.340 4.660 -0.006 0.000 0.318 25 W C 2.465 179.008 176.519 0.039 0.000 1.248 25 W CA 3.197 60.588 57.345 0.077 0.000 1.263 25 W CB -0.655 28.851 29.460 0.076 0.000 1.147 25 W HN 0.330 nan 8.180 nan 0.000 0.494 26 A N -1.282 121.694 122.820 0.260 0.000 1.898 26 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 26 A C 1.852 179.464 177.584 0.046 0.000 1.181 26 A CA 1.644 53.745 52.037 0.106 0.000 0.620 26 A CB -1.506 17.749 19.000 0.426 0.000 0.819 26 A HN 0.576 nan 8.150 nan 0.000 0.442 27 Y N 0.159 120.501 120.300 0.070 0.000 2.184 27 Y HA -0.095 4.452 4.550 -0.005 0.000 0.290 27 Y C 2.470 178.320 175.900 -0.084 0.000 1.129 27 Y CA 1.886 60.011 58.100 0.043 0.000 1.144 27 Y CB -0.443 38.098 38.460 0.134 0.000 0.995 27 Y HN 0.265 nan 8.280 nan 0.000 0.513 28 R N 0.150 120.562 120.500 -0.147 0.000 2.105 28 R HA -0.178 4.159 4.340 -0.005 0.000 0.239 28 R C 1.723 177.729 176.300 -0.491 0.000 1.135 28 R CA 1.948 57.871 56.100 -0.295 0.000 0.967 28 R CB -0.148 30.081 30.300 -0.118 0.000 0.861 28 R HN 0.402 nan 8.270 nan 0.000 0.442 29 N N -1.317 116.932 118.700 -0.752 0.000 2.432 29 N HA -0.016 4.721 4.740 -0.005 0.000 0.174 29 N C 0.300 175.169 175.510 -1.069 0.000 1.037 29 N CA 0.877 53.277 53.050 -1.085 0.000 0.892 29 N CB 0.425 37.843 38.487 -1.781 0.000 1.049 29 N HN 0.162 nan 8.380 nan 0.000 0.442 30 F N -0.835 118.905 119.950 -0.351 0.000 2.798 30 F HA 0.401 4.925 4.527 -0.004 0.000 0.328 30 F C 1.430 177.107 175.800 -0.206 0.000 1.098 30 F CA -0.442 57.410 58.000 -0.247 0.000 1.172 30 F CB 0.030 38.905 39.000 -0.209 0.000 1.072 30 F HN -0.081 nan 8.300 nan 0.000 0.555 31 G N 1.684 110.342 108.800 -0.237 0.000 2.179 31 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.257 31 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.257 31 G C 0.138 175.118 174.900 0.134 0.000 1.010 31 G CA 0.057 44.970 45.100 -0.311 0.000 0.736 31 G HN 0.375 nan 8.290 nan 0.000 0.513 32 I N 0.543 121.262 120.570 0.247 0.000 2.308 32 I HA 0.327 4.493 4.170 -0.005 0.000 0.293 32 I C 0.574 176.944 176.117 0.422 0.000 1.078 32 I CA -0.778 60.702 61.300 0.301 0.000 1.292 32 I CB 0.911 39.064 38.000 0.255 0.000 1.423 32 I HN 0.102 nan 8.210 nan 0.000 0.493 33 L N 7.627 129.033 121.223 0.305 0.000 2.305 33 L HA 0.731 5.068 4.340 -0.005 0.000 0.281 33 L C 0.602 177.443 176.870 -0.049 0.000 1.085 33 L CA 0.832 55.666 54.840 -0.009 0.000 0.813 33 L CB 0.587 42.553 42.059 -0.155 0.000 1.157 33 L HN 0.831 nan 8.230 nan 0.000 0.436 34 G N 3.762 112.445 108.800 -0.195 0.000 2.660 34 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.215 34 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.215 34 G C -0.908 174.153 174.900 0.269 0.000 1.345 34 G CA -0.403 44.622 45.100 -0.125 0.000 0.877 34 G HN 0.729 nan 8.290 nan 0.000 0.549 35 D N 1.044 121.639 120.400 0.325 0.000 2.531 35 D HA 0.441 5.078 4.640 -0.005 0.000 0.239 35 D C 0.903 177.315 176.300 0.188 0.000 1.144 35 D CA 1.581 55.739 54.000 0.263 0.000 0.869 35 D CB 0.799 41.725 40.800 0.210 0.000 1.160 35 D HN 1.253 nan 8.370 nan 0.000 0.484 36 S N 1.391 117.187 115.700 0.160 0.000 2.570 36 S HA 0.635 5.102 4.470 -0.005 0.000 0.270 36 S C -1.442 173.243 174.600 0.142 0.000 1.149 36 S CA -1.127 57.170 58.200 0.162 0.000 0.837 36 S CB 1.714 65.050 63.200 0.226 0.000 1.124 36 S HN 0.249 nan 8.310 nan 0.000 0.465 37 L N 1.796 123.108 121.223 0.149 0.000 2.406 37 L HA 0.803 5.140 4.340 -0.005 0.000 0.272 37 L C -1.638 175.352 176.870 0.200 0.000 0.980 37 L CA -0.454 54.481 54.840 0.158 0.000 0.831 37 L CB 1.733 43.861 42.059 0.114 0.000 1.253 37 L HN 0.697 nan 8.230 nan 0.000 0.406 38 V N 5.723 125.815 119.914 0.297 0.000 2.417 38 V HA 0.627 4.743 4.120 -0.005 0.000 0.291 38 V C -0.475 175.815 176.094 0.326 0.000 1.024 38 V CA -0.611 61.903 62.300 0.355 0.000 0.861 38 V CB 1.795 34.018 31.823 0.668 0.000 0.985 38 V HN 0.536 nan 8.190 nan 0.000 0.436 39 V N 6.448 126.472 119.914 0.184 0.000 2.444 39 V HA 0.680 4.797 4.120 -0.005 0.000 0.294 39 V C -0.482 175.670 176.094 0.097 0.000 1.022 39 V CA -0.481 61.782 62.300 -0.061 0.000 0.850 39 V CB 1.092 32.747 31.823 -0.279 0.000 0.992 39 V HN 0.813 nan 8.190 nan 0.000 0.426 40 F N 2.163 122.052 119.950 -0.101 0.000 2.824 40 F HA 0.871 5.395 4.527 -0.004 0.000 0.330 40 F C -0.560 175.233 175.800 -0.011 0.000 1.175 40 F CA -1.562 56.428 58.000 -0.016 0.000 0.974 40 F CB 1.716 40.778 39.000 0.104 0.000 1.430 40 F HN 0.404 nan 8.300 nan 0.000 0.507 41 R N -0.024 120.620 120.500 0.239 0.000 2.807 41 R HA 0.815 5.152 4.340 -0.005 0.000 0.276 41 R C -0.731 175.748 176.300 0.297 0.000 0.979 41 R CA -0.458 55.704 56.100 0.103 0.000 0.928 41 R CB 2.041 32.365 30.300 0.039 0.000 1.191 41 R HN 1.402 nan 8.270 nan 0.000 0.471 42 G N 1.689 110.624 108.800 0.225 0.000 2.324 42 G HA2 0.080 4.037 3.960 -0.005 0.000 0.293 42 G HA3 0.080 4.037 3.960 -0.005 0.000 0.293 42 G C -1.607 173.468 174.900 0.292 0.000 1.297 42 G CA -0.971 44.306 45.100 0.296 0.000 0.853 42 G HN 0.473 nan 8.290 nan 0.000 0.535 43 K N -1.433 119.123 120.400 0.261 0.000 2.120 43 K HA 0.565 4.882 4.320 -0.005 0.000 0.245 43 K C -0.577 176.217 176.600 0.325 0.000 1.024 43 K CA -0.163 56.254 56.287 0.217 0.000 0.906 43 K CB 1.447 34.030 32.500 0.138 0.000 1.051 43 K HN 0.630 nan 8.250 nan 0.000 0.491 44 C N 1.772 121.217 119.300 0.242 0.000 2.481 44 C HA 0.489 4.945 4.460 -0.005 0.000 0.324 44 C C -1.599 173.469 174.990 0.131 0.000 1.170 44 C CA -0.501 58.676 59.018 0.266 0.000 1.361 44 C CB 0.101 28.052 27.740 0.352 0.000 1.977 44 C HN 0.859 nan 8.230 nan 0.000 0.459 45 N N 4.772 123.508 118.700 0.061 0.000 2.793 45 N HA 0.241 4.977 4.740 -0.005 0.000 0.251 45 N C -1.267 174.206 175.510 -0.061 0.000 1.308 45 N CA -0.167 52.889 53.050 0.009 0.000 0.781 45 N CB 1.445 39.935 38.487 0.006 0.000 1.439 45 N HN 0.516 nan 8.380 nan 0.000 0.562 46 V N 3.676 123.552 119.914 -0.063 0.000 2.470 46 V HA 0.178 4.295 4.120 -0.005 0.000 0.276 46 V C 0.720 176.756 176.094 -0.098 0.000 1.040 46 V CA -0.214 62.007 62.300 -0.132 0.000 1.008 46 V CB 0.282 32.047 31.823 -0.098 0.000 0.990 46 V HN 0.315 nan 8.190 nan 0.000 0.477 47 K N 3.828 124.155 120.400 -0.122 0.000 2.383 47 K HA 0.191 4.508 4.320 -0.005 0.000 0.286 47 K C 1.017 177.575 176.600 -0.070 0.000 1.051 47 K CA -0.439 55.798 56.287 -0.084 0.000 0.974 47 K CB 1.212 33.659 32.500 -0.088 0.000 0.968 47 K HN 0.453 nan 8.250 nan 0.000 0.475 48 V N 2.880 122.766 119.914 -0.047 0.000 2.613 48 V HA -0.300 3.817 4.120 -0.005 0.000 0.259 48 V C 2.102 178.174 176.094 -0.037 0.000 1.099 48 V CA 2.279 64.558 62.300 -0.036 0.000 1.115 48 V CB -1.128 30.681 31.823 -0.024 0.000 0.686 48 V HN 0.864 nan 8.190 nan 0.000 0.481 49 E N -0.397 119.777 120.200 -0.043 0.000 2.442 49 E HA -0.068 4.278 4.350 -0.005 0.000 0.195 49 E C 1.354 177.925 176.600 -0.049 0.000 1.030 49 E CA 0.447 56.824 56.400 -0.038 0.000 0.869 49 E CB -0.004 29.675 29.700 -0.035 0.000 0.857 49 E HN 0.532 nan 8.360 nan 0.000 0.505 50 E N 0.524 120.682 120.200 -0.070 0.000 2.501 50 E HA 0.205 4.552 4.350 -0.005 0.000 0.201 50 E C 0.016 176.562 176.600 -0.089 0.000 1.016 50 E CA -0.075 56.269 56.400 -0.093 0.000 0.920 50 E CB 0.421 30.033 29.700 -0.147 0.000 1.023 50 E HN 0.365 nan 8.360 nan 0.000 0.474 51 M N 1.101 120.664 119.600 -0.061 0.000 2.188 51 M HA 0.068 4.544 4.480 -0.005 0.000 0.354 51 M C 1.312 177.596 176.300 -0.025 0.000 1.342 51 M CA -0.159 55.117 55.300 -0.041 0.000 1.117 51 M CB 1.540 34.124 32.600 -0.027 0.000 1.670 51 M HN -0.197 nan 8.290 nan 0.000 0.466 52 V N 0.825 120.730 119.914 -0.015 0.000 2.446 52 V HA -0.086 4.031 4.120 -0.005 0.000 0.244 52 V C 0.890 176.983 176.094 -0.001 0.000 1.039 52 V CA 1.163 63.459 62.300 -0.007 0.000 1.045 52 V CB -0.206 31.618 31.823 0.001 0.000 0.681 52 V HN 0.790 nan 8.190 nan 0.000 0.459 53 D N 0.548 120.952 120.400 0.006 0.000 2.363 53 D HA 0.067 4.704 4.640 -0.005 0.000 0.263 53 D C 1.076 177.378 176.300 0.004 0.000 1.258 53 D CA 0.323 54.328 54.000 0.008 0.000 0.907 53 D CB 0.824 41.633 40.800 0.016 0.000 1.107 53 D HN 0.283 nan 8.370 nan 0.000 0.495 54 I N 2.952 123.523 120.570 0.002 0.000 2.614 54 I HA -0.178 3.989 4.170 -0.005 0.000 0.258 54 I C 2.220 178.338 176.117 0.003 0.000 1.189 54 I CA 0.472 61.772 61.300 0.001 0.000 1.462 54 I CB -0.062 37.938 38.000 -0.000 0.000 1.092 54 I HN 0.507 nan 8.210 nan 0.000 0.442 55 E N 1.442 121.645 120.200 0.005 0.000 2.051 55 E HA -0.261 4.085 4.350 -0.005 0.000 0.192 55 E C 1.571 178.175 176.600 0.007 0.000 0.991 55 E CA 1.671 58.075 56.400 0.007 0.000 0.799 55 E CB 0.122 29.828 29.700 0.010 0.000 0.748 55 E HN 0.394 nan 8.360 nan 0.000 0.449 56 D N 0.531 120.936 120.400 0.008 0.000 2.144 56 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 56 D C 2.052 178.354 176.300 0.004 0.000 0.984 56 D CA 0.710 54.715 54.000 0.008 0.000 0.834 56 D CB -0.216 40.590 40.800 0.010 0.000 0.955 56 D HN 0.263 nan 8.370 nan 0.000 0.465 57 L N 0.251 121.475 121.223 0.001 0.000 2.191 57 L HA -0.118 4.219 4.340 -0.005 0.000 0.212 57 L C 2.533 179.403 176.870 -0.001 0.000 1.103 57 L CA 0.914 55.753 54.840 -0.002 0.000 0.769 57 L CB -0.034 42.022 42.059 -0.004 0.000 0.908 57 L HN -0.033 nan 8.230 nan 0.000 0.438 58 R N -0.136 120.365 120.500 0.001 0.000 2.057 58 R HA -0.058 4.279 4.340 -0.005 0.000 0.229 58 R C 1.768 178.070 176.300 0.003 0.000 1.136 58 R CA 1.098 57.200 56.100 0.002 0.000 0.952 58 R CB -0.193 30.109 30.300 0.003 0.000 0.848 58 R HN 0.294 nan 8.270 nan 0.000 0.430 59 L N 0.597 121.823 121.223 0.004 0.000 2.629 59 L HA 0.205 4.542 4.340 -0.005 0.000 0.230 59 L C 0.342 177.215 176.870 0.004 0.000 1.151 59 L CA -0.312 54.532 54.840 0.005 0.000 0.924 59 L CB -0.155 41.909 42.059 0.008 0.000 1.137 59 L HN 0.097 nan 8.230 nan 0.000 0.457 60 R N 2.202 122.703 120.500 0.003 0.000 2.470 60 R HA -0.214 4.122 4.340 -0.005 0.000 0.230 60 R C 0.052 176.353 176.300 0.002 0.000 0.785 60 R CA 0.553 56.653 56.100 0.001 0.000 0.566 60 R CB -0.691 29.608 30.300 -0.001 0.000 1.388 60 R HN 0.338 nan 8.270 nan 0.000 0.534 61 K N 1.173 121.576 120.400 0.005 0.000 2.318 61 K HA 0.222 4.539 4.320 -0.005 0.000 0.243 61 K C -0.083 176.520 176.600 0.005 0.000 1.047 61 K CA -0.458 55.833 56.287 0.007 0.000 0.937 61 K CB 0.535 33.041 32.500 0.011 0.000 1.225 61 K HN 0.359 nan 8.250 nan 0.000 0.506 62 E N 0.867 121.072 120.200 0.008 0.000 2.248 62 E HA 0.288 4.635 4.350 -0.005 0.000 0.267 62 E C -1.357 175.252 176.600 0.016 0.000 0.877 62 E CA -0.588 55.817 56.400 0.008 0.000 0.759 62 E CB 1.131 30.836 29.700 0.008 0.000 1.182 62 E HN 0.245 nan 8.360 nan 0.000 0.418 63 I N 5.259 125.841 120.570 0.020 0.000 2.464 63 I HA 0.293 4.459 4.170 -0.005 0.000 0.277 63 I C -0.579 175.569 176.117 0.052 0.000 1.040 63 I CA -0.448 60.876 61.300 0.040 0.000 1.153 63 I CB 0.306 38.337 38.000 0.052 0.000 1.274 63 I HN 0.533 nan 8.210 nan 0.000 0.469 64 K N 3.651 124.081 120.400 0.050 0.000 2.555 64 K HA 0.937 5.254 4.320 -0.005 0.000 0.279 64 K C -0.798 175.834 176.600 0.052 0.000 0.986 64 K CA -1.050 55.273 56.287 0.059 0.000 0.880 64 K CB 3.043 35.566 32.500 0.039 0.000 1.474 64 K HN 0.430 nan 8.250 nan 0.000 0.433 65 G N 0.293 109.130 108.800 0.062 0.000 2.579 65 G HA2 0.273 4.230 3.960 -0.005 0.000 0.292 65 G HA3 0.273 4.230 3.960 -0.005 0.000 0.292 65 G C -1.085 173.847 174.900 0.053 0.000 1.484 65 G CA -0.603 44.521 45.100 0.041 0.000 0.813 65 G HN 0.522 nan 8.290 nan 0.000 0.515 66 D N -0.617 119.803 120.400 0.033 0.000 2.301 66 D HA 0.113 4.749 4.640 -0.005 0.000 0.206 66 D C -0.221 176.103 176.300 0.041 0.000 0.979 66 D CA 0.925 54.949 54.000 0.041 0.000 0.874 66 D CB 0.864 41.680 40.800 0.026 0.000 0.968 66 D HN 0.331 nan 8.370 nan 0.000 0.510 67 D N 0.332 120.739 120.400 0.012 0.000 2.476 67 D HA 0.319 4.956 4.640 -0.005 0.000 0.251 67 D C -1.295 174.964 176.300 -0.068 0.000 1.291 67 D CA -0.302 53.692 54.000 -0.009 0.000 0.939 67 D CB 0.886 41.677 40.800 -0.015 0.000 1.221 67 D HN -0.159 nan 8.370 nan 0.000 0.567 68 M N 3.186 122.709 119.600 -0.129 0.000 2.501 68 M HA 0.458 4.934 4.480 -0.005 0.000 0.293 68 M C -1.566 174.425 176.300 -0.514 0.000 1.192 68 M CA -0.877 54.236 55.300 -0.310 0.000 0.886 68 M CB 2.217 34.603 32.600 -0.357 0.000 1.710 68 M HN 0.013 nan 8.290 nan 0.000 0.457 69 V N 4.807 124.448 119.914 -0.455 0.000 2.406 69 V HA 0.370 4.486 4.120 -0.005 0.000 0.272 69 V C -0.317 175.380 176.094 -0.663 0.000 1.043 69 V CA -0.428 61.596 62.300 -0.460 0.000 0.915 69 V CB 0.895 32.577 31.823 -0.235 0.000 0.988 69 V HN 0.716 nan 8.190 nan 0.000 0.466 70 H N 4.259 122.933 119.070 -0.659 0.000 2.499 70 H HA 0.517 5.070 4.556 -0.005 0.000 0.340 70 H C -1.407 173.383 175.328 -0.896 0.000 1.148 70 H CA -0.371 55.194 56.048 -0.805 0.000 1.215 70 H CB 1.737 30.738 29.762 -1.268 0.000 1.529 70 H HN 0.538 nan 8.280 nan 0.000 0.510 71 Y N 1.711 121.751 120.300 -0.434 0.000 2.338 71 Y HA 0.271 4.818 4.550 -0.005 0.000 0.333 71 Y C -0.162 175.639 175.900 -0.166 0.000 0.968 71 Y CA -0.725 57.220 58.100 -0.257 0.000 1.123 71 Y CB 1.500 39.811 38.460 -0.248 0.000 1.165 71 Y HN 0.367 nan 8.280 nan 0.000 0.452 72 I N 5.413 126.076 120.570 0.155 0.000 2.382 72 I HA 0.294 4.460 4.170 -0.005 0.000 0.286 72 I C -1.018 175.200 176.117 0.168 0.000 1.002 72 I CA -0.778 60.608 61.300 0.144 0.000 1.135 72 I CB 1.468 39.537 38.000 0.115 0.000 1.288 72 I HN 0.448 nan 8.210 nan 0.000 0.448 73 L N 7.158 128.425 121.223 0.072 0.000 2.341 73 L HA 0.570 4.906 4.340 -0.005 0.000 0.278 73 L C -0.471 176.372 176.870 -0.044 0.000 1.005 73 L CA -0.071 54.781 54.840 0.021 0.000 0.818 73 L CB 1.704 43.731 42.059 -0.052 0.000 1.259 73 L HN 0.656 nan 8.230 nan 0.000 0.418 74 E N 4.774 124.938 120.200 -0.061 0.000 2.246 74 E HA 0.583 4.930 4.350 -0.005 0.000 0.266 74 E C -1.944 174.454 176.600 -0.337 0.000 0.880 74 E CA -0.542 55.732 56.400 -0.210 0.000 0.762 74 E CB 1.334 30.956 29.700 -0.129 0.000 1.180 74 E HN 0.694 nan 8.360 nan 0.000 0.416 75 L N 4.883 125.765 121.223 -0.569 0.000 2.381 75 L HA 0.447 4.784 4.340 -0.005 0.000 0.274 75 L C -0.785 175.691 176.870 -0.657 0.000 0.988 75 L CA -0.883 53.533 54.840 -0.707 0.000 0.824 75 L CB 1.274 42.553 42.059 -1.299 0.000 1.263 75 L HN 0.681 nan 8.230 nan 0.000 0.410 76 F N 1.925 121.805 119.950 -0.116 0.000 2.660 76 F HA 0.218 4.741 4.527 -0.006 0.000 0.342 76 F C -0.084 175.926 175.800 0.350 0.000 1.195 76 F CA -0.406 57.638 58.000 0.073 0.000 1.300 76 F CB -0.271 38.767 39.000 0.064 0.000 1.616 76 F HN 0.370 nan 8.300 nan 0.000 0.592 77 W N -0.902 120.437 121.300 0.065 0.000 2.767 77 W HA 0.289 4.946 4.660 -0.005 0.000 0.375 77 W C 0.613 177.201 176.519 0.115 0.000 1.461 77 W CA -1.787 55.612 57.345 0.089 0.000 1.415 77 W CB -0.421 29.074 29.460 0.058 0.000 1.581 77 W HN 0.051 nan 8.180 nan 0.000 0.672 78 H N 2.291 121.511 119.070 0.251 0.000 3.070 78 H HA 0.019 4.571 4.556 -0.006 0.000 0.313 78 H C -1.679 173.721 175.328 0.121 0.000 0.997 78 H CA -1.021 55.111 56.048 0.139 0.000 1.438 78 H CB 0.767 30.582 29.762 0.090 0.000 1.455 78 H HN -0.309 nan 8.280 nan 0.000 0.575 79 P HA -0.029 nan 4.420 nan 0.000 0.238 79 P C -0.907 176.218 177.300 -0.291 0.000 1.679 79 P CA 0.383 63.406 63.100 -0.128 0.000 1.080 79 P CB -0.260 31.408 31.700 -0.053 0.000 1.961 80 D N 1.497 121.741 120.400 -0.261 0.000 2.280 80 D HA 0.092 4.729 4.640 -0.005 0.000 0.236 80 D C 1.493 177.737 176.300 -0.093 0.000 1.082 80 D CA -0.590 53.275 54.000 -0.224 0.000 0.834 80 D CB 1.142 41.837 40.800 -0.175 0.000 1.100 80 D HN 0.104 nan 8.370 nan 0.000 0.486 81 I N 1.255 121.779 120.570 -0.077 0.000 2.361 81 I HA -0.200 3.966 4.170 -0.005 0.000 0.251 81 I C 1.823 177.926 176.117 -0.023 0.000 1.133 81 I CA 0.743 62.016 61.300 -0.044 0.000 1.413 81 I CB -0.179 37.800 38.000 -0.035 0.000 1.073 81 I HN 0.297 nan 8.210 nan 0.000 0.424 82 L N 0.250 121.464 121.223 -0.015 0.000 2.093 82 L HA -0.161 4.175 4.340 -0.005 0.000 0.208 82 L C 2.600 179.481 176.870 0.018 0.000 1.085 82 L CA 0.951 55.793 54.840 0.004 0.000 0.755 82 L CB -0.436 41.629 42.059 0.011 0.000 0.904 82 L HN 0.354 nan 8.230 nan 0.000 0.435 83 L N -0.082 121.159 121.223 0.029 0.000 2.056 83 L HA -0.069 4.268 4.340 -0.005 0.000 0.207 83 L C 2.565 179.464 176.870 0.049 0.000 1.078 83 L CA 1.956 56.838 54.840 0.070 0.000 0.749 83 L CB -0.766 41.367 42.059 0.123 0.000 0.901 83 L HN 0.118 nan 8.230 nan 0.000 0.433 84 A N -1.515 121.308 122.820 0.006 0.000 1.902 84 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 84 A C 2.525 180.095 177.584 -0.024 0.000 1.181 84 A CA 1.873 53.892 52.037 -0.030 0.000 0.623 84 A CB -1.082 17.887 19.000 -0.051 0.000 0.818 84 A HN 0.529 nan 8.150 nan 0.000 0.443 85 S N 0.072 115.765 115.700 -0.012 0.000 2.355 85 S HA -0.154 4.313 4.470 -0.005 0.000 0.222 85 S C 2.362 176.960 174.600 -0.003 0.000 1.031 85 S CA 2.092 60.286 58.200 -0.010 0.000 0.993 85 S CB -0.525 62.672 63.200 -0.005 0.000 0.859 85 S HN 0.842 nan 8.310 nan 0.000 0.453 86 S N 1.513 117.219 115.700 0.011 0.000 2.355 86 S HA -0.046 4.421 4.470 -0.005 0.000 0.222 86 S C 1.869 176.479 174.600 0.017 0.000 1.031 86 S CA 1.149 59.360 58.200 0.018 0.000 0.993 86 S CB -0.938 62.282 63.200 0.034 0.000 0.859 86 S HN 0.412 nan 8.310 nan 0.000 0.453 87 L N 2.131 123.370 121.223 0.027 0.000 2.079 87 L HA -0.092 4.244 4.340 -0.005 0.000 0.210 87 L C 2.849 179.701 176.870 -0.029 0.000 1.081 87 L CA 2.100 56.952 54.840 0.020 0.000 0.752 87 L CB -1.067 41.008 42.059 0.026 0.000 0.896 87 L HN 0.581 nan 8.230 nan 0.000 0.433 88 Q N -0.403 119.371 119.800 -0.043 0.000 2.002 88 Q HA -0.292 4.044 4.340 -0.005 0.000 0.204 88 Q C 2.216 178.176 176.000 -0.066 0.000 0.988 88 Q CA 2.226 57.989 55.803 -0.067 0.000 0.843 88 Q CB -0.175 28.528 28.738 -0.057 0.000 0.908 88 Q HN 0.484 nan 8.270 nan 0.000 0.420 89 K N 0.092 120.467 120.400 -0.042 0.000 2.209 89 K HA -0.145 4.172 4.320 -0.005 0.000 0.204 89 K C 2.100 178.675 176.600 -0.042 0.000 1.048 89 K CA 1.002 57.266 56.287 -0.038 0.000 0.940 89 K CB -0.149 32.341 32.500 -0.017 0.000 0.729 89 K HN 0.209 nan 8.250 nan 0.000 0.451 90 L N 1.098 122.301 121.223 -0.032 0.000 2.056 90 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 90 L C 1.690 178.522 176.870 -0.064 0.000 1.078 90 L CA 1.504 56.325 54.840 -0.031 0.000 0.749 90 L CB -0.221 41.835 42.059 -0.005 0.000 0.901 90 L HN 0.110 nan 8.230 nan 0.000 0.433 91 L N -1.013 120.161 121.223 -0.083 0.000 2.017 91 L HA -0.219 4.117 4.340 -0.005 0.000 0.208 91 L C 2.535 179.306 176.870 -0.165 0.000 1.073 91 L CA 0.878 55.642 54.840 -0.128 0.000 0.745 91 L CB -0.683 41.285 42.059 -0.153 0.000 0.894 91 L HN 0.245 nan 8.230 nan 0.000 0.432 92 I N 0.483 120.961 120.570 -0.154 0.000 2.208 92 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 92 I C 2.826 178.856 176.117 -0.145 0.000 1.097 92 I CA 1.749 62.955 61.300 -0.158 0.000 1.363 92 I CB -1.396 36.535 38.000 -0.115 0.000 1.051 92 I HN 0.219 nan 8.210 nan 0.000 0.413 93 A N 0.523 123.273 122.820 -0.117 0.000 1.933 93 A HA -0.234 4.082 4.320 -0.005 0.000 0.218 93 A C 2.419 179.890 177.584 -0.188 0.000 1.175 93 A CA 1.745 53.707 52.037 -0.126 0.000 0.628 93 A CB -0.521 18.437 19.000 -0.070 0.000 0.814 93 A HN 0.301 nan 8.150 nan 0.000 0.444 94 R N 0.063 120.468 120.500 -0.160 0.000 2.115 94 R HA 0.050 4.386 4.340 -0.005 0.000 0.230 94 R C 1.783 177.962 176.300 -0.202 0.000 1.111 94 R CA 1.339 57.339 56.100 -0.167 0.000 0.976 94 R CB -0.751 29.476 30.300 -0.123 0.000 0.870 94 R HN 0.522 nan 8.270 nan 0.000 0.445 95 L N -0.628 120.477 121.223 -0.197 0.000 2.093 95 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 95 L C 2.171 178.927 176.870 -0.191 0.000 1.085 95 L CA 0.876 55.624 54.840 -0.153 0.000 0.755 95 L CB -0.377 41.589 42.059 -0.154 0.000 0.904 95 L HN 0.040 nan 8.230 nan 0.000 0.435 96 V N -0.049 119.687 119.914 -0.297 0.000 2.343 96 V HA -0.269 3.848 4.120 -0.005 0.000 0.247 96 V C 2.293 177.785 176.094 -1.004 0.000 1.051 96 V CA 1.784 63.806 62.300 -0.463 0.000 1.036 96 V CB -0.466 31.136 31.823 -0.367 0.000 0.654 96 V HN 0.462 nan 8.190 nan 0.000 0.451 97 E N -0.242 119.357 120.200 -1.000 0.000 2.153 97 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 97 E C 2.070 178.384 176.600 -0.476 0.000 0.988 97 E CA 1.081 56.777 56.400 -1.173 0.000 0.811 97 E CB -0.178 29.190 29.700 -0.553 0.000 0.746 97 E HN 0.406 nan 8.360 nan 0.000 0.466 98 L N 0.831 121.902 121.223 -0.252 0.000 2.027 98 L HA -0.123 4.214 4.340 -0.005 0.000 0.206 98 L C 1.965 178.956 176.870 0.202 0.000 1.074 98 L CA 1.473 56.328 54.840 0.024 0.000 0.745 98 L CB -0.360 41.726 42.059 0.046 0.000 0.898 98 L HN 0.125 nan 8.230 nan 0.000 0.433 99 L N -1.722 119.542 121.223 0.069 0.000 2.081 99 L HA -0.267 4.070 4.340 -0.005 0.000 0.212 99 L C 2.456 179.497 176.870 0.284 0.000 1.080 99 L CA 1.152 56.074 54.840 0.137 0.000 0.754 99 L CB -0.754 41.283 42.059 -0.037 0.000 0.893 99 L HN 0.439 nan 8.230 nan 0.000 0.433 100 W N 0.198 121.588 121.300 0.151 0.000 2.342 100 W HA -0.155 4.502 4.660 -0.005 0.000 0.297 100 W C 2.385 178.976 176.519 0.120 0.000 1.213 100 W CA 0.582 57.992 57.345 0.109 0.000 1.251 100 W CB -1.311 28.191 29.460 0.071 0.000 1.136 100 W HN 0.281 nan 8.180 nan 0.000 0.526 101 N N -0.662 118.243 118.700 0.342 0.000 2.443 101 N HA -0.155 4.582 4.740 -0.005 0.000 0.184 101 N C 0.899 176.464 175.510 0.090 0.000 1.037 101 N CA 1.008 54.163 53.050 0.174 0.000 0.896 101 N CB -0.686 37.852 38.487 0.085 0.000 0.959 101 N HN 0.224 nan 8.380 nan 0.000 0.442 102 Y N -0.293 120.089 120.300 0.136 0.000 2.493 102 Y HA 0.283 4.830 4.550 -0.005 0.000 0.275 102 Y C 1.551 177.503 175.900 0.087 0.000 1.183 102 Y CA -0.068 58.094 58.100 0.104 0.000 1.258 102 Y CB 0.054 38.573 38.460 0.099 0.000 1.108 102 Y HN 0.044 nan 8.280 nan 0.000 0.521 103 G N 0.644 109.580 108.800 0.226 0.000 2.160 103 G HA2 -0.246 3.710 3.960 -0.005 0.000 0.251 103 G HA3 -0.246 3.710 3.960 -0.005 0.000 0.251 103 G C -0.160 174.835 174.900 0.158 0.000 1.008 103 G CA -0.051 45.144 45.100 0.157 0.000 0.724 103 G HN 0.143 nan 8.290 nan 0.000 0.514 104 I N 0.178 120.875 120.570 0.212 0.000 2.392 104 I HA 0.388 4.555 4.170 -0.005 0.000 0.295 104 I C 0.541 176.801 176.117 0.239 0.000 0.985 104 I CA -1.276 60.126 61.300 0.171 0.000 1.221 104 I CB 1.618 39.690 38.000 0.119 0.000 1.366 104 I HN 0.179 nan 8.210 nan 0.000 0.467 105 E N 4.956 125.253 120.200 0.162 0.000 1.964 105 E HA 0.460 4.807 4.350 -0.005 0.000 0.264 105 E C -0.509 176.216 176.600 0.208 0.000 1.120 105 E CA -0.279 56.220 56.400 0.165 0.000 1.061 105 E CB 0.165 29.911 29.700 0.077 0.000 1.190 105 E HN 0.640 nan 8.360 nan 0.000 0.459 106 A N 2.811 125.838 122.820 0.345 0.000 2.306 106 A HA 0.685 5.002 4.320 -0.005 0.000 0.314 106 A C -0.273 177.522 177.584 0.352 0.000 1.164 106 A CA -0.405 51.786 52.037 0.257 0.000 0.822 106 A CB 0.918 19.988 19.000 0.117 0.000 1.130 106 A HN 0.593 nan 8.150 nan 0.000 0.496 107 S N 1.546 117.384 115.700 0.230 0.000 2.599 107 S HA 0.790 5.257 4.470 -0.005 0.000 0.287 107 S C -0.496 174.203 174.600 0.166 0.000 1.105 107 S CA -0.894 57.435 58.200 0.216 0.000 0.899 107 S CB 1.648 64.939 63.200 0.152 0.000 1.100 107 S HN 0.918 nan 8.310 nan 0.000 0.482 108 R N 0.223 120.802 120.500 0.132 0.000 2.664 108 R HA 0.596 4.932 4.340 -0.005 0.000 0.286 108 R C -0.942 175.409 176.300 0.085 0.000 0.967 108 R CA -0.740 55.421 56.100 0.101 0.000 0.933 108 R CB 1.060 31.392 30.300 0.053 0.000 1.146 108 R HN 0.810 nan 8.270 nan 0.000 0.468 109 R N 3.084 123.647 120.500 0.105 0.000 2.607 109 R HA 0.245 4.582 4.340 -0.005 0.000 0.278 109 R C 0.064 176.404 176.300 0.068 0.000 1.637 109 R CA 0.119 56.252 56.100 0.056 0.000 1.325 109 R CB 1.622 31.924 30.300 0.003 0.000 1.211 109 R HN 1.075 nan 8.270 nan 0.000 0.565 110 G N 2.745 111.568 108.800 0.038 0.000 2.687 110 G HA2 -0.437 3.519 3.960 -0.005 0.000 0.303 110 G HA3 -0.437 3.519 3.960 -0.005 0.000 0.303 110 G C 0.341 175.252 174.900 0.020 0.000 1.209 110 G CA 0.751 45.868 45.100 0.027 0.000 0.968 110 G HN 0.647 nan 8.290 nan 0.000 0.549 111 D N 1.235 121.647 120.400 0.020 0.000 2.398 111 D HA 0.330 4.966 4.640 -0.005 0.000 0.210 111 D C -0.109 176.186 176.300 -0.009 0.000 1.094 111 D CA 0.348 54.343 54.000 -0.007 0.000 0.839 111 D CB 0.274 41.064 40.800 -0.016 0.000 0.963 111 D HN 0.372 nan 8.370 nan 0.000 0.506 112 D N 0.664 121.090 120.400 0.044 0.000 2.185 112 D HA 0.263 4.900 4.640 -0.005 0.000 0.247 112 D C 0.036 176.379 176.300 0.072 0.000 1.027 112 D CA -0.492 53.531 54.000 0.037 0.000 0.861 112 D CB 1.880 42.749 40.800 0.114 0.000 1.202 112 D HN -0.062 nan 8.370 nan 0.000 0.453 113 I N 2.220 122.757 120.570 -0.055 0.000 2.353 113 I HA 0.261 4.428 4.170 -0.005 0.000 0.293 113 I C -0.287 175.770 176.117 -0.100 0.000 0.992 113 I CA -0.597 60.687 61.300 -0.027 0.000 1.268 113 I CB -0.029 37.913 38.000 -0.096 0.000 1.387 113 I HN 0.228 nan 8.210 nan 0.000 0.478 114 Y N 4.440 124.729 120.300 -0.020 0.000 2.524 114 Y HA 0.715 5.262 4.550 -0.005 0.000 0.344 114 Y C -0.079 175.822 175.900 0.001 0.000 1.012 114 Y CA -0.872 57.221 58.100 -0.011 0.000 1.068 114 Y CB 2.234 40.694 38.460 0.000 0.000 1.249 114 Y HN 0.191 nan 8.280 nan 0.000 0.468 115 V N 2.579 122.579 119.914 0.143 0.000 2.711 115 V HA 0.249 4.366 4.120 -0.005 0.000 0.304 115 V C -0.662 175.484 176.094 0.086 0.000 1.097 115 V CA -1.537 60.818 62.300 0.091 0.000 0.906 115 V CB 1.713 33.552 31.823 0.027 0.000 1.015 115 V HN 0.930 nan 8.190 nan 0.000 0.427 116 N N 3.217 121.964 118.700 0.079 0.000 2.725 116 N HA -0.206 4.531 4.740 -0.005 0.000 0.249 116 N C 1.169 176.729 175.510 0.082 0.000 1.103 116 N CA 1.805 54.891 53.050 0.061 0.000 0.707 116 N CB -1.015 37.495 38.487 0.038 0.000 1.043 116 N HN 1.779 nan 8.380 nan 0.000 0.553 117 G N -0.999 107.878 108.800 0.128 0.000 2.155 117 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.257 117 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.257 117 G C 0.121 175.189 174.900 0.280 0.000 0.983 117 G CA 0.879 46.074 45.100 0.158 0.000 0.676 117 G HN 0.593 nan 8.290 nan 0.000 0.528 118 R N -0.288 120.354 120.500 0.237 0.000 2.589 118 R HA 0.575 4.911 4.340 -0.005 0.000 0.293 118 R C 0.156 176.373 176.300 -0.137 0.000 0.963 118 R CA -0.855 55.306 56.100 0.102 0.000 0.905 118 R CB 1.425 31.735 30.300 0.018 0.000 1.144 118 R HN 0.146 nan 8.270 nan 0.000 0.459 119 K N 2.524 122.675 120.400 -0.415 0.000 2.349 119 K HA 0.041 4.357 4.320 -0.005 0.000 0.288 119 K C 0.552 176.916 176.600 -0.394 0.000 1.058 119 K CA -0.121 55.690 56.287 -0.793 0.000 0.953 119 K CB 0.682 32.757 32.500 -0.708 0.000 0.997 119 K HN 0.390 nan 8.250 nan 0.000 0.477 120 L N 3.222 124.231 121.223 -0.357 0.000 2.477 120 L HA 0.113 4.450 4.340 -0.005 0.000 0.220 120 L C 0.047 176.792 176.870 -0.209 0.000 1.106 120 L CA 0.772 55.472 54.840 -0.232 0.000 0.851 120 L CB 0.160 42.098 42.059 -0.203 0.000 0.994 120 L HN 0.681 nan 8.230 nan 0.000 0.462 121 S N -0.817 114.748 115.700 -0.225 0.000 2.720 121 S HA 0.736 5.203 4.470 -0.005 0.000 0.287 121 S C -0.534 173.986 174.600 -0.133 0.000 1.168 121 S CA -0.424 57.675 58.200 -0.169 0.000 0.832 121 S CB 1.555 64.654 63.200 -0.168 0.000 1.166 121 S HN 0.265 nan 8.310 nan 0.000 0.493 122 I N -2.113 118.403 120.570 -0.090 0.000 2.994 122 I HA 0.935 5.102 4.170 -0.005 0.000 0.306 122 I C -0.664 175.429 176.117 -0.041 0.000 1.195 122 I CA -0.643 60.639 61.300 -0.030 0.000 1.001 122 I CB 1.847 39.873 38.000 0.045 0.000 1.244 122 I HN 0.773 nan 8.210 nan 0.000 0.437 123 S N 3.395 119.096 115.700 0.001 0.000 2.587 123 S HA 0.811 5.278 4.470 -0.005 0.000 0.269 123 S C -1.952 172.671 174.600 0.039 0.000 1.154 123 S CA -0.485 57.703 58.200 -0.020 0.000 0.824 123 S CB 1.894 65.037 63.200 -0.094 0.000 1.118 123 S HN 0.774 nan 8.310 nan 0.000 0.462 124 I N 1.450 122.044 120.570 0.040 0.000 2.882 124 I HA 0.740 4.906 4.170 -0.005 0.000 0.298 124 I C -1.630 174.496 176.117 0.013 0.000 1.462 124 I CA -0.302 61.023 61.300 0.041 0.000 1.000 124 I CB 1.742 39.790 38.000 0.080 0.000 1.340 124 I HN 0.993 nan 8.210 nan 0.000 0.462 125 A N 4.050 126.868 122.820 -0.004 0.000 2.427 125 A HA 0.858 5.175 4.320 -0.005 0.000 0.298 125 A C -0.794 176.775 177.584 -0.025 0.000 1.036 125 A CA -0.318 51.704 52.037 -0.025 0.000 0.701 125 A CB 1.970 20.948 19.000 -0.036 0.000 1.250 125 A HN 0.803 nan 8.150 nan 0.000 0.412 126 T N -0.131 114.401 114.554 -0.037 0.000 2.648 126 T HA 0.719 5.066 4.350 -0.005 0.000 0.304 126 T C -1.398 173.266 174.700 -0.059 0.000 1.312 126 T CA 0.384 62.461 62.100 -0.039 0.000 1.023 126 T CB 1.201 70.054 68.868 -0.026 0.000 1.612 126 T HN 2.020 nan 8.240 nan 0.000 0.487 127 V N 0.361 120.242 119.914 -0.056 0.000 3.078 127 V HA 0.995 5.112 4.120 -0.005 0.000 0.311 127 V C -0.268 175.794 176.094 -0.053 0.000 1.138 127 V CA -0.386 61.871 62.300 -0.071 0.000 1.007 127 V CB 1.430 33.209 31.823 -0.073 0.000 1.045 127 V HN 1.194 nan 8.190 nan 0.000 0.432 128 S N 0.950 116.614 115.700 -0.061 0.000 2.726 128 S HA 0.725 5.192 4.470 -0.005 0.000 0.308 128 S C -2.192 172.402 174.600 -0.009 0.000 1.115 128 S CA -1.514 56.670 58.200 -0.028 0.000 0.965 128 S CB 1.533 64.714 63.200 -0.031 0.000 1.145 128 S HN 0.598 nan 8.310 nan 0.000 0.532 129 P HA 0.022 nan 4.420 nan 0.000 0.228 129 P C 0.890 178.230 177.300 0.066 0.000 1.151 129 P CA 0.783 63.910 63.100 0.044 0.000 0.770 129 P CB -0.070 31.665 31.700 0.059 0.000 0.786 130 V N -5.961 113.989 119.914 0.060 0.000 3.337 130 V HA 0.428 4.545 4.120 -0.005 0.000 0.307 130 V C 0.100 176.197 176.094 0.004 0.000 1.505 130 V CA 0.237 62.597 62.300 0.101 0.000 1.072 130 V CB -0.178 31.769 31.823 0.206 0.000 0.929 130 V HN 0.114 nan 8.190 nan 0.000 0.455 131 S N -0.604 115.018 115.700 -0.130 0.000 2.636 131 S HA 0.719 5.186 4.470 -0.005 0.000 0.266 131 S C -1.241 173.201 174.600 -0.265 0.000 1.147 131 S CA -0.803 57.193 58.200 -0.341 0.000 0.815 131 S CB 1.635 64.347 63.200 -0.814 0.000 1.119 131 S HN 0.211 nan 8.310 nan 0.000 0.470 132 I N 1.112 121.483 120.570 -0.332 0.000 2.392 132 I HA 0.526 4.693 4.170 -0.005 0.000 0.295 132 I C -0.321 175.635 176.117 -0.268 0.000 0.985 132 I CA -0.571 60.580 61.300 -0.249 0.000 1.221 132 I CB 1.658 39.507 38.000 -0.251 0.000 1.366 132 I HN 0.490 nan 8.210 nan 0.000 0.467 133 K N 7.269 127.565 120.400 -0.173 0.000 2.507 133 K HA 0.640 4.957 4.320 -0.005 0.000 0.251 133 K C -1.334 175.218 176.600 -0.080 0.000 0.943 133 K CA -0.595 55.615 56.287 -0.128 0.000 0.794 133 K CB 2.849 35.295 32.500 -0.090 0.000 1.188 133 K HN 0.464 nan 8.250 nan 0.000 0.428 134 I N 1.794 122.323 120.570 -0.068 0.000 2.608 134 I HA 0.293 4.460 4.170 -0.005 0.000 0.295 134 I C -0.487 175.630 176.117 -0.000 0.000 1.049 134 I CA -0.873 60.400 61.300 -0.046 0.000 1.063 134 I CB 2.101 40.046 38.000 -0.092 0.000 1.248 134 I HN 0.528 nan 8.210 nan 0.000 0.424 135 H N 6.720 125.742 119.070 -0.081 0.000 2.589 135 H HA 0.597 5.150 4.556 -0.005 0.000 0.351 135 H C -1.840 173.418 175.328 -0.118 0.000 1.074 135 H CA -0.578 55.401 56.048 -0.116 0.000 1.203 135 H CB 1.969 31.642 29.762 -0.149 0.000 1.558 135 H HN 0.487 nan 8.280 nan 0.000 0.522 136 I N 3.916 123.969 120.570 -0.861 0.000 2.466 136 I HA 0.337 4.504 4.170 -0.005 0.000 0.289 136 I C 0.213 175.911 176.117 -0.698 0.000 1.026 136 I CA -0.737 60.173 61.300 -0.650 0.000 1.078 136 I CB 2.149 39.839 38.000 -0.517 0.000 1.249 136 I HN 0.676 nan 8.210 nan 0.000 0.429 137 G N 7.135 115.653 108.800 -0.470 0.000 2.544 137 G HA2 0.733 4.689 3.960 -0.005 0.000 0.313 137 G HA3 0.733 4.689 3.960 -0.005 0.000 0.313 137 G C -1.079 173.725 174.900 -0.159 0.000 1.316 137 G CA -0.441 44.519 45.100 -0.234 0.000 0.944 137 G HN 0.401 nan 8.290 nan 0.000 0.489 138 L N 2.458 123.592 121.223 -0.148 0.000 2.322 138 L HA 0.375 4.712 4.340 -0.005 0.000 0.281 138 L C -0.374 176.392 176.870 -0.173 0.000 1.014 138 L CA -1.258 53.499 54.840 -0.137 0.000 0.815 138 L CB 1.818 43.836 42.059 -0.069 0.000 1.247 138 L HN 0.400 nan 8.230 nan 0.000 0.421 139 N N 1.598 120.204 118.700 -0.158 0.000 2.483 139 N HA 0.070 4.807 4.740 -0.005 0.000 0.264 139 N C 0.682 176.104 175.510 -0.147 0.000 1.197 139 N CA -0.096 52.871 53.050 -0.139 0.000 0.927 139 N CB 2.493 40.910 38.487 -0.116 0.000 1.065 139 N HN 0.349 nan 8.380 nan 0.000 0.461 140 V N 2.555 122.393 119.914 -0.127 0.000 2.581 140 V HA 0.039 4.155 4.120 -0.005 0.000 0.240 140 V C 0.818 176.857 176.094 -0.090 0.000 1.054 140 V CA 1.364 63.595 62.300 -0.116 0.000 1.076 140 V CB 0.038 31.805 31.823 -0.093 0.000 0.748 140 V HN 0.555 nan 8.190 nan 0.000 0.474 141 K N -0.723 119.634 120.400 -0.070 0.000 2.400 141 K HA 0.470 4.786 4.320 -0.005 0.000 0.246 141 K C 0.110 176.681 176.600 -0.049 0.000 0.995 141 K CA -0.307 55.949 56.287 -0.052 0.000 0.840 141 K CB 1.946 34.426 32.500 -0.034 0.000 1.293 141 K HN -0.126 nan 8.250 nan 0.000 0.445 142 T N 0.230 114.761 114.554 -0.040 0.000 3.086 142 T HA 0.084 4.431 4.350 -0.005 0.000 0.250 142 T C 0.525 175.213 174.700 -0.021 0.000 1.074 142 T CA -0.126 61.953 62.100 -0.035 0.000 0.988 142 T CB 0.054 68.901 68.868 -0.035 0.000 0.988 142 T HN 0.188 nan 8.240 nan 0.000 0.530 143 V N 1.237 121.142 119.914 -0.016 0.000 2.924 143 V HA 0.490 4.607 4.120 -0.005 0.000 0.305 143 V C 1.757 177.850 176.094 -0.001 0.000 1.073 143 V CA 0.657 62.953 62.300 -0.007 0.000 1.098 143 V CB 0.472 32.293 31.823 -0.003 0.000 1.000 143 V HN 0.574 nan 8.190 nan 0.000 0.484 144 G N 2.753 111.555 108.800 0.004 0.000 2.304 144 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.252 144 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.252 144 G C 0.285 175.191 174.900 0.009 0.000 1.014 144 G CA 0.175 45.281 45.100 0.010 0.000 0.619 144 G HN 0.820 nan 8.290 nan 0.000 0.525 145 V N 4.113 124.028 119.914 0.002 0.000 2.673 145 V HA 0.363 4.480 4.120 -0.005 0.000 0.303 145 V C -0.782 175.313 176.094 0.001 0.000 1.046 145 V CA -0.344 61.956 62.300 -0.000 0.000 1.126 145 V CB 0.921 32.736 31.823 -0.013 0.000 0.934 145 V HN 0.407 nan 8.190 nan 0.000 0.487 146 P HA 0.336 nan 4.420 nan 0.000 0.281 146 P C -2.655 174.647 177.300 0.003 0.000 1.252 146 P CA -1.361 61.742 63.100 0.005 0.000 0.778 146 P CB 0.405 32.109 31.700 0.008 0.000 0.895 147 P HA 0.386 nan 4.420 nan 0.000 0.271 147 P C 0.705 178.009 177.300 0.008 0.000 1.218 147 P CA 0.444 63.547 63.100 0.004 0.000 0.780 147 P CB 0.500 32.202 31.700 0.004 0.000 0.901 148 G N 0.081 108.887 108.800 0.010 0.000 1.849 148 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.066 148 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.066 148 G C -0.733 174.180 174.900 0.021 0.000 0.986 148 G CA -0.433 44.676 45.100 0.015 0.000 1.081 148 G HN 0.466 nan 8.290 nan 0.000 0.306 149 V N 3.009 122.938 119.914 0.025 0.000 2.555 149 V HA 0.421 4.537 4.120 -0.005 0.000 0.286 149 V C 0.223 176.329 176.094 0.020 0.000 1.044 149 V CA -0.213 62.109 62.300 0.038 0.000 1.026 149 V CB 1.413 33.267 31.823 0.052 0.000 0.981 149 V HN 0.565 nan 8.190 nan 0.000 0.480 150 D N 3.325 123.743 120.400 0.030 0.000 2.425 150 D HA 0.409 5.045 4.640 -0.005 0.000 0.247 150 D C 0.126 176.417 176.300 -0.014 0.000 1.147 150 D CA 0.325 54.333 54.000 0.013 0.000 0.879 150 D CB 1.471 42.288 40.800 0.028 0.000 1.179 150 D HN 0.757 nan 8.370 nan 0.000 0.456 151 A N 3.643 126.442 122.820 -0.034 0.000 2.309 151 A HA 0.819 5.136 4.320 -0.005 0.000 0.317 151 A C -0.547 176.997 177.584 -0.066 0.000 1.134 151 A CA -0.720 51.275 52.037 -0.070 0.000 0.866 151 A CB 1.046 20.005 19.000 -0.068 0.000 1.329 151 A HN 0.660 nan 8.150 nan 0.000 0.477 152 I N -1.462 119.054 120.570 -0.091 0.000 2.918 152 I HA 0.659 4.825 4.170 -0.005 0.000 0.301 152 I C -0.155 175.899 176.117 -0.107 0.000 1.312 152 I CA -0.402 60.848 61.300 -0.083 0.000 1.007 152 I CB 2.209 40.164 38.000 -0.075 0.000 1.281 152 I HN 0.909 nan 8.210 nan 0.000 0.440 153 G N 4.320 113.059 108.800 -0.102 0.000 2.630 153 G HA2 0.467 4.424 3.960 -0.005 0.000 0.296 153 G HA3 0.467 4.424 3.960 -0.005 0.000 0.296 153 G C 0.223 175.033 174.900 -0.150 0.000 1.285 153 G CA -0.666 44.359 45.100 -0.125 0.000 0.958 153 G HN 0.670 nan 8.290 nan 0.000 0.479 154 L N -0.432 120.676 121.223 -0.190 0.000 2.131 154 L HA -0.063 4.273 4.340 -0.005 0.000 0.210 154 L C 2.698 179.470 176.870 -0.162 0.000 1.092 154 L CA 1.446 56.142 54.840 -0.241 0.000 0.759 154 L CB -0.098 41.780 42.059 -0.301 0.000 0.903 154 L HN 0.797 nan 8.230 nan 0.000 0.435 155 E N 0.521 120.654 120.200 -0.113 0.000 2.031 155 E HA -0.299 4.048 4.350 -0.005 0.000 0.193 155 E C 2.097 178.660 176.600 -0.062 0.000 0.994 155 E CA 1.464 57.820 56.400 -0.073 0.000 0.800 155 E CB 0.001 29.669 29.700 -0.054 0.000 0.752 155 E HN 0.410 nan 8.360 nan 0.000 0.447 156 E N 0.187 120.349 120.200 -0.063 0.000 2.160 156 E HA -0.197 4.150 4.350 -0.005 0.000 0.195 156 E C 1.968 178.539 176.600 -0.049 0.000 0.991 156 E CA 0.823 57.194 56.400 -0.048 0.000 0.810 156 E CB -0.044 29.628 29.700 -0.046 0.000 0.742 156 E HN 0.335 nan 8.360 nan 0.000 0.466 157 L N -0.520 120.657 121.223 -0.076 0.000 2.552 157 L HA 0.092 4.429 4.340 -0.005 0.000 0.227 157 L C 1.388 178.229 176.870 -0.048 0.000 1.146 157 L CA 0.433 55.229 54.840 -0.073 0.000 0.858 157 L CB -0.096 41.883 42.059 -0.133 0.000 0.969 157 L HN 0.367 nan 8.230 nan 0.000 0.451 158 G N 0.880 109.654 108.800 -0.043 0.000 2.198 158 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.257 158 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.257 158 G C -0.050 174.849 174.900 -0.000 0.000 1.042 158 G CA -0.247 44.846 45.100 -0.012 0.000 0.791 158 G HN 0.138 nan 8.290 nan 0.000 0.502 159 I N 0.646 121.181 120.570 -0.059 0.000 2.377 159 I HA 0.345 4.512 4.170 -0.005 0.000 0.293 159 I C 0.077 176.168 176.117 -0.042 0.000 0.987 159 I CA -1.885 59.373 61.300 -0.071 0.000 1.185 159 I CB 1.535 39.340 38.000 -0.325 0.000 1.341 159 I HN 0.164 nan 8.210 nan 0.000 0.455 160 D N 8.664 129.092 120.400 0.048 0.000 2.358 160 D HA 0.192 4.829 4.640 -0.005 0.000 0.258 160 D C -1.727 174.611 176.300 0.063 0.000 1.223 160 D CA -1.472 52.560 54.000 0.053 0.000 0.886 160 D CB 1.456 42.308 40.800 0.086 0.000 1.120 160 D HN 0.191 nan 8.370 nan 0.000 0.482 161 P HA -0.166 nan 4.420 nan 0.000 0.214 161 P C 1.246 178.593 177.300 0.079 0.000 1.163 161 P CA 1.545 64.665 63.100 0.035 0.000 0.889 161 P CB 0.109 31.802 31.700 -0.012 0.000 0.790 162 T N -0.373 114.212 114.554 0.051 0.000 2.684 162 T HA -0.202 4.144 4.350 -0.005 0.000 0.267 162 T C 1.730 176.467 174.700 0.061 0.000 1.036 162 T CA 1.406 63.531 62.100 0.042 0.000 1.148 162 T CB -0.761 68.126 68.868 0.032 0.000 0.863 162 T HN 0.224 nan 8.240 nan 0.000 0.436 163 E N 0.190 120.447 120.200 0.095 0.000 2.150 163 E HA -0.085 4.261 4.350 -0.005 0.000 0.193 163 E C 1.960 178.654 176.600 0.158 0.000 0.985 163 E CA 0.744 57.214 56.400 0.118 0.000 0.814 163 E CB -0.253 29.535 29.700 0.146 0.000 0.752 163 E HN 0.495 nan 8.360 nan 0.000 0.466 164 F N 1.059 121.034 119.950 0.042 0.000 2.146 164 F HA -0.120 4.404 4.527 -0.006 0.000 0.298 164 F C 2.367 178.178 175.800 0.018 0.000 1.096 164 F CA 1.359 59.362 58.000 0.005 0.000 1.275 164 F CB -0.280 38.633 39.000 -0.145 0.000 1.008 164 F HN -0.037 nan 8.300 nan 0.000 0.480 165 M N 0.036 119.652 119.600 0.026 0.000 2.082 165 M HA -0.274 4.202 4.480 -0.005 0.000 0.258 165 M C 2.099 178.340 176.300 -0.099 0.000 1.069 165 M CA 2.215 57.471 55.300 -0.075 0.000 1.102 165 M CB -0.611 31.952 32.600 -0.061 0.000 1.336 165 M HN 0.169 nan 8.290 nan 0.000 0.404 166 E N -0.467 119.701 120.200 -0.052 0.000 2.051 166 E HA -0.208 4.139 4.350 -0.005 0.000 0.192 166 E C 2.140 178.703 176.600 -0.062 0.000 0.991 166 E CA 1.097 57.473 56.400 -0.039 0.000 0.799 166 E CB -0.161 29.535 29.700 -0.006 0.000 0.748 166 E HN 0.387 nan 8.360 nan 0.000 0.449 167 R N 0.720 121.171 120.500 -0.081 0.000 2.073 167 R HA -0.116 4.221 4.340 -0.005 0.000 0.229 167 R C 2.569 178.754 176.300 -0.190 0.000 1.120 167 R CA 1.637 57.682 56.100 -0.092 0.000 0.967 167 R CB -0.069 30.228 30.300 -0.006 0.000 0.862 167 R HN 0.178 nan 8.270 nan 0.000 0.436 168 S N 0.104 115.563 115.700 -0.400 0.000 2.368 168 S HA -0.070 4.397 4.470 -0.005 0.000 0.224 168 S C 2.189 176.708 174.600 -0.135 0.000 1.029 168 S CA 0.876 58.824 58.200 -0.420 0.000 0.988 168 S CB -0.300 62.436 63.200 -0.774 0.000 0.838 168 S HN 0.412 nan 8.310 nan 0.000 0.462 169 A N 2.404 125.197 122.820 -0.044 0.000 1.908 169 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 169 A C 2.257 179.840 177.584 -0.002 0.000 1.181 169 A CA 1.842 53.899 52.037 0.033 0.000 0.627 169 A CB -0.779 18.230 19.000 0.014 0.000 0.818 169 A HN 0.624 nan 8.150 nan 0.000 0.445 170 K N -0.390 119.993 120.400 -0.028 0.000 2.057 170 K HA -0.078 4.239 4.320 -0.005 0.000 0.207 170 K C 2.134 178.720 176.600 -0.024 0.000 1.049 170 K CA 1.211 57.487 56.287 -0.019 0.000 0.931 170 K CB -0.320 32.166 32.500 -0.023 0.000 0.714 170 K HN 0.365 nan 8.250 nan 0.000 0.440 171 A N 1.235 124.025 122.820 -0.050 0.000 1.969 171 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 171 A C 2.077 179.632 177.584 -0.048 0.000 1.169 171 A CA 1.050 53.056 52.037 -0.052 0.000 0.635 171 A CB -0.435 18.518 19.000 -0.079 0.000 0.810 171 A HN 0.303 nan 8.150 nan 0.000 0.445 172 L N -0.746 120.444 121.223 -0.055 0.000 2.072 172 L HA -0.114 4.222 4.340 -0.005 0.000 0.205 172 L C 2.492 179.355 176.870 -0.013 0.000 1.079 172 L CA 0.899 55.708 54.840 -0.052 0.000 0.752 172 L CB -0.566 41.454 42.059 -0.065 0.000 0.906 172 L HN 0.234 nan 8.230 nan 0.000 0.436 173 V N 0.005 119.923 119.914 0.007 0.000 2.358 173 V HA -0.277 3.840 4.120 -0.005 0.000 0.246 173 V C 2.490 178.604 176.094 0.034 0.000 1.047 173 V CA 1.847 64.164 62.300 0.029 0.000 1.035 173 V CB -0.446 31.398 31.823 0.035 0.000 0.658 173 V HN 0.504 nan 8.190 nan 0.000 0.452 174 E N 0.031 120.243 120.200 0.019 0.000 2.110 174 E HA -0.296 4.051 4.350 -0.005 0.000 0.193 174 E C 2.167 178.784 176.600 0.028 0.000 0.988 174 E CA 1.526 57.939 56.400 0.022 0.000 0.804 174 E CB 0.061 29.767 29.700 0.009 0.000 0.745 174 E HN 0.624 nan 8.360 nan 0.000 0.458 175 E N 0.828 121.038 120.200 0.016 0.000 2.051 175 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 175 E C 1.976 178.609 176.600 0.056 0.000 0.991 175 E CA 1.315 57.727 56.400 0.021 0.000 0.799 175 E CB -0.251 29.445 29.700 -0.007 0.000 0.748 175 E HN 0.363 nan 8.360 nan 0.000 0.449 176 I N 0.638 121.250 120.570 0.070 0.000 2.286 176 I HA -0.221 3.946 4.170 -0.005 0.000 0.248 176 I C 2.124 178.343 176.117 0.171 0.000 1.115 176 I CA 1.272 62.656 61.300 0.140 0.000 1.392 176 I CB -0.296 37.771 38.000 0.112 0.000 1.065 176 I HN 0.178 nan 8.210 nan 0.000 0.418 177 E N 0.648 120.917 120.200 0.116 0.000 2.150 177 E HA -0.256 4.091 4.350 -0.005 0.000 0.193 177 E C 1.999 178.645 176.600 0.077 0.000 0.985 177 E CA 0.893 57.355 56.400 0.103 0.000 0.814 177 E CB 0.004 29.749 29.700 0.076 0.000 0.752 177 E HN 0.243 nan 8.360 nan 0.000 0.466 178 K N 0.964 121.402 120.400 0.064 0.000 2.167 178 K HA -0.063 4.254 4.320 -0.005 0.000 0.203 178 K C 1.881 178.510 176.600 0.048 0.000 1.052 178 K CA 0.552 56.867 56.287 0.046 0.000 0.956 178 K CB -0.122 32.400 32.500 0.037 0.000 0.735 178 K HN -0.094 nan 8.250 nan 0.000 0.451 179 V N 1.022 120.981 119.914 0.075 0.000 2.287 179 V HA -0.233 3.884 4.120 -0.005 0.000 0.248 179 V C 2.571 178.679 176.094 0.024 0.000 1.053 179 V CA 2.170 64.514 62.300 0.074 0.000 1.027 179 V CB -0.463 31.453 31.823 0.156 0.000 0.646 179 V HN 0.384 nan 8.190 nan 0.000 0.447 180 R N -0.015 120.507 120.500 0.037 0.000 2.070 180 R HA -0.161 4.175 4.340 -0.005 0.000 0.233 180 R C 2.447 178.727 176.300 -0.035 0.000 1.137 180 R CA 1.712 57.786 56.100 -0.043 0.000 0.945 180 R CB -0.175 30.141 30.300 0.027 0.000 0.845 180 R HN 0.470 nan 8.270 nan 0.000 0.430 181 K N 0.031 120.433 120.400 0.003 0.000 2.097 181 K HA -0.137 4.180 4.320 -0.005 0.000 0.206 181 K C 1.642 178.240 176.600 -0.004 0.000 1.049 181 K CA 1.508 57.795 56.287 0.001 0.000 0.933 181 K CB -0.080 32.429 32.500 0.015 0.000 0.717 181 K HN 0.205 nan 8.250 nan 0.000 0.442 182 D N 0.436 120.835 120.400 -0.001 0.000 2.178 182 D HA -0.111 4.526 4.640 -0.005 0.000 0.202 182 D C 1.962 178.255 176.300 -0.011 0.000 0.974 182 D CA 1.324 55.323 54.000 -0.001 0.000 0.841 182 D CB -0.121 40.683 40.800 0.007 0.000 0.953 182 D HN 0.181 nan 8.370 nan 0.000 0.478 183 S N -0.530 115.151 115.700 -0.030 0.000 2.515 183 S HA -0.018 4.449 4.470 -0.005 0.000 0.231 183 S C 1.731 176.308 174.600 -0.039 0.000 0.987 183 S CA 0.360 58.532 58.200 -0.047 0.000 0.936 183 S CB -0.199 62.938 63.200 -0.105 0.000 0.766 183 S HN 0.234 nan 8.310 nan 0.000 0.528 184 L N 0.354 121.559 121.223 -0.030 0.000 2.664 184 L HA 0.334 4.670 4.340 -0.005 0.000 0.233 184 L C 1.945 178.814 176.870 -0.002 0.000 1.113 184 L CA 0.161 54.990 54.840 -0.019 0.000 0.896 184 L CB 0.029 42.075 42.059 -0.023 0.000 1.163 184 L HN 0.384 nan 8.230 nan 0.000 0.497 185 K N 0.403 120.803 120.400 -0.000 0.000 2.358 185 K HA 0.196 4.512 4.320 -0.005 0.000 0.197 185 K C 0.224 176.827 176.600 0.005 0.000 1.025 185 K CA -0.117 56.172 56.287 0.003 0.000 1.104 185 K CB 0.392 32.892 32.500 0.001 0.000 0.855 185 K HN 0.097 nan 8.250 nan 0.000 0.531 186 V N 0.122 120.042 119.914 0.010 0.000 2.547 186 V HA 0.479 4.596 4.120 -0.005 0.000 0.299 186 V C -0.255 175.857 176.094 0.029 0.000 1.040 186 V CA -1.304 61.003 62.300 0.011 0.000 0.913 186 V CB 1.308 33.139 31.823 0.014 0.000 0.992 186 V HN 0.390 nan 8.190 nan 0.000 0.449 187 R N 4.649 125.147 120.500 -0.002 0.000 2.560 187 R HA 0.473 4.810 4.340 -0.005 0.000 0.270 187 R C -0.015 176.287 176.300 0.004 0.000 1.074 187 R CA -0.657 55.434 56.100 -0.016 0.000 1.140 187 R CB 0.937 31.156 30.300 -0.135 0.000 1.073 187 R HN 0.980 nan 8.270 nan 0.000 0.527 188 W N 1.816 123.109 121.300 -0.013 0.000 2.183 188 W HA 0.460 5.117 4.660 -0.005 0.000 0.348 188 W C -0.585 175.929 176.519 -0.008 0.000 1.257 188 W CA -1.038 56.300 57.345 -0.012 0.000 1.324 188 W CB -0.138 29.314 29.460 -0.013 0.000 1.144 188 W HN 0.467 nan 8.180 nan 0.000 0.622 189 V N -0.773 119.198 119.914 0.094 0.000 2.914 189 V HA 0.643 4.760 4.120 -0.005 0.000 0.314 189 V C 0.461 176.617 176.094 0.103 0.000 1.084 189 V CA -0.654 61.581 62.300 -0.109 0.000 0.963 189 V CB 0.948 32.745 31.823 -0.044 0.000 1.025 189 V HN 0.810 nan 8.190 nan 0.000 0.432 190 T N 0.000 114.539 114.554 -0.025 0.000 3.816 190 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 190 T CA 0.000 62.181 62.100 0.135 0.000 1.349 190 T CB 0.000 68.901 68.868 0.055 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658