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 2bl9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENLSDVFDIY AICACCKVAP TSAGTKNEPF SPRTFRGLGN KGTLPWKCNS DATA SEQUENCE VDMKYFSSVT TYVDESKYEK LKWKRERYLR MEAXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKLQNVV VMGRSSWESI PKQYKPLPNR INVVLSKTLT KEDVKEKVFI DATA SEQUENCE IDSIDDLLLL LKKLKYYKCF IIGGAQVYRE CLSRNLIKQI YFTRINGAYP DATA SEQUENCE CDVFFPEFDE SEFRVTSVSE VYNSKGTTLD FLVYSKV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.644 176.600 0.073 0.000 1.382 2 E CA 0.000 56.468 56.400 0.113 0.000 0.976 2 E CB 0.000 29.847 29.700 0.246 0.000 0.812 3 N N 3.827 122.536 118.700 0.015 0.000 2.462 3 N HA 0.219 4.959 4.740 -0.001 0.000 0.242 3 N C 0.532 176.007 175.510 -0.060 0.000 1.010 3 N CA -0.073 52.974 53.050 -0.005 0.000 0.939 3 N CB 0.552 39.033 38.487 -0.011 0.000 1.127 3 N HN 0.663 nan 8.380 nan 0.000 0.509 4 L N 2.215 123.425 121.223 -0.023 0.000 2.083 4 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 4 L C 2.391 179.291 176.870 0.050 0.000 1.083 4 L CA 1.331 56.165 54.840 -0.010 0.000 0.752 4 L CB -0.481 41.644 42.059 0.110 0.000 0.899 4 L HN 0.602 nan 8.230 nan 0.000 0.433 5 S N -0.817 114.921 115.700 0.063 0.000 2.400 5 S HA -0.255 4.215 4.470 -0.001 0.000 0.232 5 S C 1.648 176.283 174.600 0.058 0.000 1.025 5 S CA 1.655 59.911 58.200 0.094 0.000 0.993 5 S CB -0.317 62.958 63.200 0.125 0.000 0.808 5 S HN 0.499 nan 8.310 nan 0.000 0.478 6 D N 1.049 121.445 120.400 -0.006 0.000 2.110 6 D HA -0.024 4.616 4.640 -0.001 0.000 0.202 6 D C 1.946 178.148 176.300 -0.163 0.000 0.975 6 D CA 1.287 55.264 54.000 -0.038 0.000 0.839 6 D CB -0.443 40.331 40.800 -0.043 0.000 0.996 6 D HN 0.253 nan 8.370 nan 0.000 0.464 7 V N -0.075 119.642 119.914 -0.328 0.000 2.324 7 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 7 V C 1.556 177.179 176.094 -0.786 0.000 1.060 7 V CA 1.456 63.363 62.300 -0.655 0.000 1.042 7 V CB -0.607 30.533 31.823 -1.139 0.000 0.650 7 V HN 0.209 nan 8.190 nan 0.000 0.450 8 F N -0.676 119.192 119.950 -0.137 0.000 2.639 8 F HA 0.319 4.846 4.527 -0.001 0.000 0.300 8 F C 0.743 176.510 175.800 -0.056 0.000 1.109 8 F CA -0.846 57.129 58.000 -0.042 0.000 1.335 8 F CB -0.582 38.426 39.000 0.013 0.000 1.014 8 F HN 0.114 nan 8.300 nan 0.000 0.537 9 D N 2.049 122.402 120.400 -0.078 0.000 2.802 9 D HA -0.225 4.415 4.640 -0.001 0.000 0.229 9 D C -0.059 175.906 176.300 -0.558 0.000 1.203 9 D CA 0.672 54.481 54.000 -0.318 0.000 0.712 9 D CB -0.710 39.816 40.800 -0.456 0.000 0.973 9 D HN 0.297 nan 8.370 nan 0.000 0.407 10 I N 1.534 121.993 120.570 -0.185 0.000 2.301 10 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 10 I C 0.533 176.736 176.117 0.143 0.000 1.046 10 I CA -0.333 60.907 61.300 -0.099 0.000 1.282 10 I CB 0.416 38.445 38.000 0.049 0.000 1.409 10 I HN 0.001 nan 8.210 nan 0.000 0.484 11 Y N 4.401 124.698 120.300 -0.006 0.000 2.509 11 Y HA 0.758 5.308 4.550 -0.001 0.000 0.341 11 Y C 0.288 176.364 175.900 0.294 0.000 1.038 11 Y CA -1.466 56.719 58.100 0.141 0.000 1.089 11 Y CB 2.030 40.542 38.460 0.087 0.000 1.241 11 Y HN 0.538 nan 8.280 nan 0.000 0.468 12 A N 2.956 126.111 122.820 0.559 0.000 2.340 12 A HA 0.779 5.099 4.320 -0.001 0.000 0.331 12 A C -1.388 176.557 177.584 0.601 0.000 1.140 12 A CA -0.740 51.620 52.037 0.538 0.000 0.801 12 A CB 1.209 20.441 19.000 0.387 0.000 1.234 12 A HN 0.772 nan 8.150 nan 0.000 0.469 13 I N 1.886 122.807 120.570 0.585 0.000 2.569 13 I HA 0.635 4.805 4.170 -0.001 0.000 0.290 13 I C -0.610 175.768 176.117 0.434 0.000 1.088 13 I CA -0.426 61.180 61.300 0.511 0.000 1.047 13 I CB 1.469 39.717 38.000 0.413 0.000 1.237 13 I HN 1.097 nan 8.210 nan 0.000 0.421 14 C N 4.487 123.931 119.300 0.240 0.000 3.336 14 C HA 1.009 5.469 4.460 -0.001 0.000 0.339 14 C C -0.892 174.069 174.990 -0.048 0.000 1.468 14 C CA -0.358 58.732 59.018 0.119 0.000 1.287 14 C CB 1.056 28.715 27.740 -0.135 0.000 1.682 14 C HN 1.058 nan 8.230 nan 0.000 0.451 15 A N -0.016 122.778 122.820 -0.042 0.000 2.408 15 A HA 0.832 5.152 4.320 -0.001 0.000 0.295 15 A C -0.927 176.648 177.584 -0.015 0.000 1.040 15 A CA -0.285 51.701 52.037 -0.085 0.000 0.707 15 A CB 0.876 19.970 19.000 0.157 0.000 1.235 15 A HN 1.409 nan 8.150 nan 0.000 0.418 16 C N 1.623 120.788 119.300 -0.224 0.000 2.626 16 C HA 0.792 5.252 4.460 -0.001 0.000 0.310 16 C C 0.633 175.742 174.990 0.198 0.000 1.191 16 C CA -0.888 58.183 59.018 0.090 0.000 1.517 16 C CB 0.297 28.081 27.740 0.075 0.000 2.102 16 C HN 1.140 nan 8.230 nan 0.000 0.479 17 C N 1.356 120.881 119.300 0.376 0.000 2.656 17 C HA 0.743 5.203 4.460 -0.001 0.000 0.404 17 C C -0.199 175.012 174.990 0.368 0.000 1.423 17 C CA -1.001 58.257 59.018 0.400 0.000 1.784 17 C CB 0.275 28.335 27.740 0.534 0.000 2.093 17 C HN 0.888 nan 8.230 nan 0.000 0.492 18 K N 0.482 121.005 120.400 0.206 0.000 2.154 18 K HA 0.582 4.902 4.320 -0.001 0.000 0.264 18 K C -0.809 175.873 176.600 0.137 0.000 1.008 18 K CA -0.330 55.959 56.287 0.002 0.000 0.937 18 K CB 1.179 33.580 32.500 -0.165 0.000 1.002 18 K HN 0.525 nan 8.250 nan 0.000 0.469 19 V N 1.978 121.955 119.914 0.104 0.000 2.509 19 V HA 0.257 4.377 4.120 -0.001 0.000 0.284 19 V C 0.048 176.188 176.094 0.076 0.000 1.047 19 V CA -0.856 61.544 62.300 0.167 0.000 0.952 19 V CB 1.258 33.209 31.823 0.213 0.000 0.988 19 V HN 0.868 nan 8.190 nan 0.000 0.469 20 A N 7.802 130.681 122.820 0.099 0.000 2.362 20 A HA 0.619 4.939 4.320 -0.001 0.000 0.276 20 A C -1.545 176.056 177.584 0.028 0.000 1.153 20 A CA -1.152 50.908 52.037 0.038 0.000 0.813 20 A CB -0.208 18.823 19.000 0.051 0.000 1.081 20 A HN 0.734 nan 8.150 nan 0.000 0.507 21 P HA 0.213 nan 4.420 nan 0.000 0.271 21 P C -0.374 176.923 177.300 -0.005 0.000 1.238 21 P CA 0.204 63.287 63.100 -0.029 0.000 0.794 21 P CB 0.511 32.172 31.700 -0.066 0.000 0.959 22 T N -0.262 114.287 114.554 -0.008 0.000 2.912 22 T HA 0.255 4.604 4.350 -0.001 0.000 0.299 22 T C 1.060 175.757 174.700 -0.005 0.000 1.052 22 T CA -0.411 61.691 62.100 0.005 0.000 0.996 22 T CB 1.349 70.230 68.868 0.022 0.000 1.070 22 T HN 0.377 nan 8.240 nan 0.000 0.465 23 S N 0.378 116.078 115.700 -0.001 0.000 2.528 23 S HA 0.480 4.950 4.470 -0.001 0.000 0.219 23 S C 0.820 175.422 174.600 0.004 0.000 0.985 23 S CA -0.289 57.910 58.200 -0.002 0.000 0.914 23 S CB 0.181 63.380 63.200 -0.001 0.000 0.776 23 S HN 0.914 nan 8.310 nan 0.000 0.526 24 A N 0.325 123.150 122.820 0.008 0.000 2.430 24 A HA 0.858 5.177 4.320 -0.001 0.000 0.300 24 A C 0.462 178.055 177.584 0.016 0.000 1.124 24 A CA -0.352 51.692 52.037 0.012 0.000 0.766 24 A CB 0.829 19.836 19.000 0.013 0.000 1.328 24 A HN 1.493 nan 8.150 nan 0.000 0.424 25 G N -0.769 108.041 108.800 0.017 0.000 2.746 25 G HA2 0.185 4.145 3.960 -0.001 0.000 0.685 25 G HA3 0.185 4.145 3.960 -0.001 0.000 0.685 25 G C 0.369 175.280 174.900 0.019 0.000 1.350 25 G CA 0.575 45.688 45.100 0.021 0.000 0.837 25 G HN 2.220 nan 8.290 nan 0.000 0.564 26 T N -2.421 112.146 114.554 0.021 0.000 3.145 26 T HA 0.341 4.691 4.350 -0.001 0.000 0.255 26 T C 1.241 175.950 174.700 0.014 0.000 1.039 26 T CA 0.897 63.008 62.100 0.018 0.000 0.928 26 T CB 0.188 69.067 68.868 0.019 0.000 1.029 26 T HN 0.490 nan 8.240 nan 0.000 0.554 27 K N 1.539 121.950 120.400 0.018 0.000 2.358 27 K HA 0.209 4.528 4.320 -0.001 0.000 0.197 27 K C 0.377 176.969 176.600 -0.014 0.000 1.025 27 K CA -0.179 56.114 56.287 0.011 0.000 1.104 27 K CB 0.101 32.634 32.500 0.055 0.000 0.855 27 K HN 0.513 nan 8.250 nan 0.000 0.531 28 N N 2.004 120.695 118.700 -0.015 0.000 2.470 28 N HA -0.007 4.733 4.740 -0.001 0.000 0.268 28 N C -0.824 174.646 175.510 -0.067 0.000 1.136 28 N CA 0.323 53.348 53.050 -0.041 0.000 0.961 28 N CB 0.565 39.028 38.487 -0.040 0.000 1.067 28 N HN 0.050 nan 8.380 nan 0.000 0.468 29 E N 4.041 124.178 120.200 -0.105 0.000 3.786 29 E HA 0.150 4.500 4.350 -0.001 0.000 0.215 29 E C -1.669 174.813 176.600 -0.196 0.000 1.188 29 E CA -1.437 54.895 56.400 -0.114 0.000 1.248 29 E CB 1.098 30.727 29.700 -0.117 0.000 1.260 29 E HN 0.626 nan 8.360 nan 0.000 0.426 30 P HA -0.131 nan 4.420 nan 0.000 0.223 30 P C 0.363 177.226 177.300 -0.729 0.000 1.144 30 P CA 1.070 63.801 63.100 -0.615 0.000 0.783 30 P CB 0.025 31.199 31.700 -0.876 0.000 0.771 31 F N -0.851 119.075 119.950 -0.040 0.000 2.698 31 F HA 0.241 4.767 4.527 -0.001 0.000 0.304 31 F C 1.260 177.034 175.800 -0.043 0.000 1.108 31 F CA -0.731 57.246 58.000 -0.039 0.000 1.263 31 F CB -0.070 38.911 39.000 -0.031 0.000 1.013 31 F HN -0.234 nan 8.300 nan 0.000 0.532 32 S N 2.319 118.040 115.700 0.036 0.000 2.593 32 S HA -0.023 4.446 4.470 -0.001 0.000 0.300 32 S C -1.184 173.428 174.600 0.020 0.000 1.267 32 S CA -0.829 57.376 58.200 0.008 0.000 1.065 32 S CB 0.679 63.850 63.200 -0.048 0.000 0.807 32 S HN 0.067 nan 8.310 nan 0.000 0.499 33 P HA 0.084 nan 4.420 nan 0.000 0.230 33 P C -0.222 177.085 177.300 0.012 0.000 1.158 33 P CA 0.690 63.799 63.100 0.015 0.000 0.769 33 P CB 0.207 31.909 31.700 0.004 0.000 0.807 34 R N -0.598 119.913 120.500 0.018 0.000 2.352 34 R HA 0.271 4.610 4.340 -0.001 0.000 0.304 34 R C 0.787 177.113 176.300 0.044 0.000 1.104 34 R CA -0.082 56.048 56.100 0.049 0.000 0.991 34 R CB -0.206 30.145 30.300 0.085 0.000 1.140 34 R HN -0.046 nan 8.270 nan 0.000 0.540 35 T N 1.448 116.000 114.554 -0.002 0.000 2.607 35 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 35 T C 0.628 175.203 174.700 -0.208 0.000 1.049 35 T CA 1.532 63.521 62.100 -0.185 0.000 1.162 35 T CB -0.123 68.520 68.868 -0.375 0.000 0.863 35 T HN 0.324 nan 8.240 nan 0.000 0.424 36 F N 2.628 122.666 119.950 0.147 0.000 2.451 36 F HA 0.348 4.875 4.527 -0.001 0.000 0.356 36 F C 1.447 177.440 175.800 0.322 0.000 1.178 36 F CA -0.707 57.428 58.000 0.226 0.000 1.210 36 F CB 0.119 39.280 39.000 0.269 0.000 1.504 36 F HN 0.112 nan 8.300 nan 0.000 0.598 37 R N 0.321 121.071 120.500 0.416 0.000 2.541 37 R HA 0.318 4.658 4.340 -0.001 0.000 0.332 37 R C 0.512 177.139 176.300 0.546 0.000 0.951 37 R CA -0.210 56.177 56.100 0.479 0.000 1.136 37 R CB 0.249 30.772 30.300 0.372 0.000 1.449 37 R HN 0.542 nan 8.270 nan 0.000 0.531 38 G N 1.267 110.357 108.800 0.483 0.000 2.349 38 G HA2 0.368 4.328 3.960 -0.001 0.000 0.281 38 G HA3 0.368 4.328 3.960 -0.001 0.000 0.281 38 G C 0.018 175.128 174.900 0.350 0.000 1.182 38 G CA -0.481 44.880 45.100 0.435 0.000 0.899 38 G HN 0.045 nan 8.290 nan 0.000 0.455 39 L N 2.304 123.643 121.223 0.194 0.000 2.445 39 L HA 0.484 4.824 4.340 -0.001 0.000 0.207 39 L C 1.346 178.174 176.870 -0.070 0.000 1.053 39 L CA 1.271 56.196 54.840 0.143 0.000 0.841 39 L CB -0.146 42.036 42.059 0.204 0.000 1.074 39 L HN 0.669 nan 8.230 nan 0.000 0.479 40 G N -1.188 107.519 108.800 -0.155 0.000 2.684 40 G HA2 0.371 4.330 3.960 -0.001 0.000 0.290 40 G HA3 0.371 4.330 3.960 -0.001 0.000 0.290 40 G C -1.732 173.033 174.900 -0.225 0.000 1.425 40 G CA -0.490 44.472 45.100 -0.229 0.000 0.822 40 G HN -0.045 nan 8.290 nan 0.000 0.482 41 N N 0.012 118.588 118.700 -0.206 0.000 2.503 41 N HA 0.217 4.956 4.740 -0.001 0.000 0.287 41 N C -0.447 174.987 175.510 -0.127 0.000 1.096 41 N CA -0.548 52.411 53.050 -0.151 0.000 0.936 41 N CB 1.130 39.549 38.487 -0.113 0.000 1.570 41 N HN 0.630 nan 8.380 nan 0.000 0.504 42 K N 2.115 122.455 120.400 -0.099 0.000 3.077 42 K HA -0.235 4.085 4.320 -0.001 0.000 0.264 42 K C 0.770 177.317 176.600 -0.087 0.000 1.008 42 K CA 0.883 57.123 56.287 -0.077 0.000 0.740 42 K CB -1.550 30.913 32.500 -0.062 0.000 1.273 42 K HN 1.015 nan 8.250 nan 0.000 0.477 43 G N -1.052 107.688 108.800 -0.100 0.000 2.212 43 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.266 43 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.266 43 G C 0.268 175.092 174.900 -0.127 0.000 0.978 43 G CA 1.154 46.195 45.100 -0.099 0.000 0.632 43 G HN 0.932 nan 8.290 nan 0.000 0.537 44 T N -2.031 112.427 114.554 -0.161 0.000 2.807 44 T HA 0.759 5.109 4.350 -0.001 0.000 0.277 44 T C 0.409 174.923 174.700 -0.311 0.000 1.006 44 T CA -0.824 61.151 62.100 -0.208 0.000 1.006 44 T CB 1.668 70.424 68.868 -0.187 0.000 1.274 44 T HN 0.556 nan 8.240 nan 0.000 0.569 45 L N 1.485 122.444 121.223 -0.440 0.000 2.417 45 L HA 0.290 4.630 4.340 -0.001 0.000 0.268 45 L C -1.448 174.959 176.870 -0.772 0.000 1.158 45 L CA -2.034 52.341 54.840 -0.775 0.000 0.819 45 L CB 0.838 42.236 42.059 -1.101 0.000 1.112 45 L HN 0.575 nan 8.230 nan 0.000 0.458 46 P HA -0.106 nan 4.420 nan 0.000 0.218 46 P C -0.641 176.351 177.300 -0.514 0.000 1.149 46 P CA 0.904 63.736 63.100 -0.447 0.000 0.817 46 P CB 0.110 31.726 31.700 -0.140 0.000 0.785 47 W N -1.105 119.842 121.300 -0.588 0.000 2.481 47 W HA 0.713 5.372 4.660 -0.001 0.000 0.369 47 W C -0.001 176.330 176.519 -0.312 0.000 1.235 47 W CA -1.306 55.581 57.345 -0.764 0.000 1.344 47 W CB 0.014 28.874 29.460 -0.999 0.000 1.360 47 W HN -0.507 nan 8.180 nan 0.000 0.658 48 K N 0.685 121.126 120.400 0.069 0.000 2.118 48 K HA 0.267 4.587 4.320 -0.001 0.000 0.264 48 K C -0.411 176.289 176.600 0.166 0.000 1.000 48 K CA -0.743 55.583 56.287 0.064 0.000 0.929 48 K CB 0.787 33.340 32.500 0.088 0.000 1.021 48 K HN 0.763 nan 8.250 nan 0.000 0.463 49 C N 4.399 123.747 119.300 0.079 0.000 1.608 49 C HA -0.099 4.360 4.460 -0.001 0.000 0.446 49 C C -0.090 174.985 174.990 0.141 0.000 1.493 49 C CA 0.296 59.368 59.018 0.089 0.000 1.582 49 C CB -1.815 25.944 27.740 0.032 0.000 2.929 49 C HN 0.666 nan 8.230 nan 0.000 0.594 50 N N 3.474 122.289 118.700 0.192 0.000 2.546 50 N HA 0.156 4.895 4.740 -0.001 0.000 0.238 50 N C 0.997 176.561 175.510 0.089 0.000 0.984 50 N CA 0.445 53.562 53.050 0.112 0.000 0.935 50 N CB 1.543 40.044 38.487 0.023 0.000 1.122 50 N HN 0.898 nan 8.380 nan 0.000 0.510 51 S N 2.057 117.796 115.700 0.065 0.000 2.423 51 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 51 S C 1.772 176.412 174.600 0.067 0.000 1.014 51 S CA 0.713 58.945 58.200 0.053 0.000 0.965 51 S CB -0.172 63.051 63.200 0.039 0.000 0.785 51 S HN 0.240 nan 8.310 nan 0.000 0.495 52 V N 2.545 122.505 119.914 0.077 0.000 2.307 52 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 52 V C 2.607 178.798 176.094 0.162 0.000 1.045 52 V CA 2.267 64.627 62.300 0.100 0.000 1.024 52 V CB -1.012 30.875 31.823 0.108 0.000 0.651 52 V HN 0.595 nan 8.190 nan 0.000 0.449 53 D N -0.652 119.856 120.400 0.180 0.000 2.144 53 D HA -0.221 4.419 4.640 -0.001 0.000 0.200 53 D C 2.039 178.496 176.300 0.261 0.000 0.978 53 D CA 1.326 55.497 54.000 0.284 0.000 0.833 53 D CB -0.113 40.797 40.800 0.183 0.000 0.961 53 D HN 0.280 nan 8.370 nan 0.000 0.470 54 M N 0.658 120.361 119.600 0.171 0.000 2.080 54 M HA -0.150 4.330 4.480 -0.001 0.000 0.260 54 M C 1.949 178.331 176.300 0.137 0.000 1.068 54 M CA 1.759 57.142 55.300 0.139 0.000 1.109 54 M CB -0.313 32.322 32.600 0.057 0.000 1.342 54 M HN -0.056 nan 8.290 nan 0.000 0.405 55 K N -1.565 118.884 120.400 0.081 0.000 2.025 55 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 55 K C 2.149 178.735 176.600 -0.022 0.000 1.049 55 K CA 1.703 58.002 56.287 0.020 0.000 0.933 55 K CB -0.589 31.913 32.500 0.004 0.000 0.714 55 K HN 0.460 nan 8.250 nan 0.000 0.438 56 Y N 0.705 120.899 120.300 -0.178 0.000 2.097 56 Y HA -0.311 4.239 4.550 -0.001 0.000 0.282 56 Y C 1.972 177.725 175.900 -0.244 0.000 1.152 56 Y CA 2.178 60.061 58.100 -0.361 0.000 1.136 56 Y CB -0.740 37.289 38.460 -0.719 0.000 0.975 56 Y HN 0.184 nan 8.280 nan 0.000 0.498 57 F N 0.504 120.381 119.950 -0.121 0.000 2.091 57 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 57 F C 2.433 178.057 175.800 -0.294 0.000 1.103 57 F CA 2.311 60.190 58.000 -0.202 0.000 1.228 57 F CB -0.875 38.106 39.000 -0.032 0.000 0.984 57 F HN 0.036 nan 8.300 nan 0.000 0.477 58 S N -0.300 115.278 115.700 -0.202 0.000 2.383 58 S HA -0.197 4.273 4.470 -0.001 0.000 0.229 58 S C 2.179 176.567 174.600 -0.354 0.000 1.030 58 S CA 1.412 59.462 58.200 -0.250 0.000 1.002 58 S CB -0.550 62.623 63.200 -0.044 0.000 0.829 58 S HN 0.463 nan 8.310 nan 0.000 0.467 59 S N 1.028 116.515 115.700 -0.355 0.000 2.345 59 S HA -0.046 4.424 4.470 -0.001 0.000 0.220 59 S C 2.099 176.452 174.600 -0.412 0.000 1.031 59 S CA 1.074 59.081 58.200 -0.322 0.000 0.996 59 S CB -0.441 62.570 63.200 -0.315 0.000 0.882 59 S HN 0.325 nan 8.310 nan 0.000 0.445 60 V N 2.408 121.908 119.914 -0.690 0.000 2.255 60 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 60 V C 2.844 178.421 176.094 -0.863 0.000 1.051 60 V CA 2.215 64.043 62.300 -0.787 0.000 1.018 60 V CB -1.611 29.520 31.823 -1.153 0.000 0.641 60 V HN 0.770 nan 8.190 nan 0.000 0.445 61 T N -3.550 110.328 114.554 -1.127 0.000 3.035 61 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 61 T C 1.504 175.957 174.700 -0.412 0.000 1.109 61 T CA 1.657 63.105 62.100 -1.086 0.000 1.119 61 T CB -0.232 67.947 68.868 -1.147 0.000 0.900 61 T HN 0.486 nan 8.240 nan 0.000 0.503 62 T N -0.346 114.035 114.554 -0.289 0.000 3.034 62 T HA 0.198 4.548 4.350 -0.001 0.000 0.248 62 T C 0.202 174.892 174.700 -0.017 0.000 1.040 62 T CA -0.466 61.569 62.100 -0.110 0.000 1.107 62 T CB -0.304 68.498 68.868 -0.109 0.000 0.932 62 T HN 0.547 nan 8.240 nan 0.000 0.474 63 Y N 2.998 123.233 120.300 -0.110 0.000 2.632 63 Y HA 0.324 4.874 4.550 -0.001 0.000 0.329 63 Y C -0.623 175.284 175.900 0.011 0.000 1.174 63 Y CA -0.114 57.953 58.100 -0.056 0.000 1.469 63 Y CB 0.270 38.696 38.460 -0.057 0.000 1.242 63 Y HN -0.141 nan 8.280 nan 0.000 0.540 64 V N 6.259 125.598 119.914 -0.958 0.000 2.823 64 V HA 0.239 4.359 4.120 -0.001 0.000 0.312 64 V C -1.068 174.155 176.094 -1.451 0.000 1.072 64 V CA -0.973 60.649 62.300 -1.130 0.000 0.937 64 V CB 2.036 33.447 31.823 -0.686 0.000 1.013 64 V HN 0.730 nan 8.190 nan 0.000 0.430 65 D N 2.279 121.818 120.400 -1.436 0.000 2.454 65 D HA 0.318 4.958 4.640 -0.001 0.000 0.247 65 D C 0.709 176.714 176.300 -0.492 0.000 1.129 65 D CA -0.380 53.217 54.000 -0.672 0.000 0.877 65 D CB 1.986 42.682 40.800 -0.174 0.000 1.082 65 D HN 0.555 nan 8.370 nan 0.000 0.537 66 E N 0.950 120.945 120.200 -0.342 0.000 2.097 66 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 66 E C 1.887 178.449 176.600 -0.063 0.000 1.000 66 E CA 1.725 58.009 56.400 -0.194 0.000 0.804 66 E CB 0.150 29.758 29.700 -0.154 0.000 0.740 66 E HN 0.544 nan 8.360 nan 0.000 0.454 67 S N 0.008 115.676 115.700 -0.053 0.000 2.419 67 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 67 S C 1.520 176.127 174.600 0.012 0.000 1.016 67 S CA 1.000 59.191 58.200 -0.015 0.000 0.974 67 S CB -0.097 63.102 63.200 -0.002 0.000 0.786 67 S HN 0.147 nan 8.310 nan 0.000 0.492 68 K N -0.685 119.757 120.400 0.071 0.000 2.374 68 K HA 0.169 4.488 4.320 -0.001 0.000 0.196 68 K C 1.306 178.001 176.600 0.159 0.000 1.023 68 K CA 0.076 56.443 56.287 0.133 0.000 1.103 68 K CB -0.086 32.566 32.500 0.254 0.000 0.848 68 K HN 0.477 nan 8.250 nan 0.000 0.528 69 Y N 2.379 122.694 120.300 0.025 0.000 2.220 69 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 69 Y C 2.199 178.004 175.900 -0.159 0.000 1.129 69 Y CA 1.467 59.563 58.100 -0.006 0.000 1.161 69 Y CB 0.021 38.452 38.460 -0.048 0.000 0.997 69 Y HN 0.078 nan 8.280 nan 0.000 0.522 70 E N 0.387 120.302 120.200 -0.476 0.000 2.097 70 E HA -0.336 4.014 4.350 -0.001 0.000 0.196 70 E C 2.244 178.337 176.600 -0.845 0.000 1.000 70 E CA 1.797 57.703 56.400 -0.823 0.000 0.804 70 E CB -0.199 29.018 29.700 -0.804 0.000 0.740 70 E HN 0.476 nan 8.360 nan 0.000 0.454 71 K N 0.180 120.298 120.400 -0.469 0.000 2.063 71 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 71 K C 2.229 178.715 176.600 -0.191 0.000 1.048 71 K CA 1.228 57.398 56.287 -0.196 0.000 0.928 71 K CB -0.053 32.412 32.500 -0.059 0.000 0.713 71 K HN 0.170 nan 8.250 nan 0.000 0.442 72 L N 0.670 121.709 121.223 -0.307 0.000 2.093 72 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 72 L C 2.626 179.263 176.870 -0.389 0.000 1.085 72 L CA 1.233 55.885 54.840 -0.314 0.000 0.755 72 L CB -0.499 41.374 42.059 -0.309 0.000 0.904 72 L HN 0.243 nan 8.230 nan 0.000 0.435 73 K N -0.127 119.863 120.400 -0.684 0.000 2.032 73 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 73 K C 2.151 178.672 176.600 -0.132 0.000 1.048 73 K CA 1.694 57.654 56.287 -0.545 0.000 0.927 73 K CB -0.163 31.863 32.500 -0.789 0.000 0.712 73 K HN 0.211 nan 8.250 nan 0.000 0.441 74 W N 1.603 122.775 121.300 -0.214 0.000 2.355 74 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 74 W C 2.198 178.651 176.519 -0.110 0.000 1.206 74 W CA 0.988 58.257 57.345 -0.127 0.000 1.284 74 W CB -0.927 28.470 29.460 -0.105 0.000 1.145 74 W HN 0.213 nan 8.180 nan 0.000 0.502 75 K N 0.501 120.965 120.400 0.106 0.000 2.113 75 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 75 K C 2.133 178.705 176.600 -0.047 0.000 1.047 75 K CA 1.829 58.114 56.287 -0.003 0.000 0.928 75 K CB -0.107 32.345 32.500 -0.080 0.000 0.716 75 K HN 0.034 nan 8.250 nan 0.000 0.446 76 R N 0.110 120.566 120.500 -0.074 0.000 2.080 76 R HA -0.015 4.324 4.340 -0.001 0.000 0.222 76 R C 2.219 178.576 176.300 0.094 0.000 1.107 76 R CA 1.275 57.337 56.100 -0.063 0.000 0.980 76 R CB -0.033 30.224 30.300 -0.071 0.000 0.879 76 R HN 0.281 nan 8.270 nan 0.000 0.439 77 E N 0.354 120.612 120.200 0.096 0.000 2.118 77 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 77 E C 2.027 178.677 176.600 0.084 0.000 0.992 77 E CA 1.101 57.568 56.400 0.112 0.000 0.804 77 E CB -0.012 29.769 29.700 0.136 0.000 0.741 77 E HN 0.185 nan 8.360 nan 0.000 0.458 78 R N 0.035 120.577 120.500 0.069 0.000 2.070 78 R HA -0.210 4.130 4.340 -0.001 0.000 0.233 78 R C 2.377 178.702 176.300 0.042 0.000 1.137 78 R CA 1.603 57.722 56.100 0.032 0.000 0.945 78 R CB -0.450 29.860 30.300 0.016 0.000 0.845 78 R HN 0.221 nan 8.270 nan 0.000 0.430 79 Y N 1.149 121.426 120.300 -0.037 0.000 2.151 79 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 79 Y C 1.790 177.707 175.900 0.028 0.000 1.166 79 Y CA 1.846 59.929 58.100 -0.028 0.000 1.163 79 Y CB -0.197 38.203 38.460 -0.100 0.000 0.974 79 Y HN 0.089 nan 8.280 nan 0.000 0.511 80 L N -0.172 121.112 121.223 0.101 0.000 2.201 80 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 80 L C 2.731 179.577 176.870 -0.040 0.000 1.105 80 L CA 1.227 56.097 54.840 0.051 0.000 0.775 80 L CB -0.523 41.641 42.059 0.174 0.000 0.913 80 L HN 0.215 nan 8.230 nan 0.000 0.440 81 R N 0.643 121.124 120.500 -0.031 0.000 2.061 81 R HA -0.127 4.213 4.340 -0.001 0.000 0.230 81 R C 2.408 178.660 176.300 -0.081 0.000 1.140 81 R CA 1.428 57.505 56.100 -0.039 0.000 0.940 81 R CB -0.135 30.149 30.300 -0.026 0.000 0.839 81 R HN 0.235 nan 8.270 nan 0.000 0.429 82 M N 0.247 119.779 119.600 -0.113 0.000 2.149 82 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 82 M C 2.165 178.360 176.300 -0.176 0.000 1.064 82 M CA 1.678 56.899 55.300 -0.131 0.000 1.102 82 M CB -0.506 32.015 32.600 -0.132 0.000 1.369 82 M HN 0.298 nan 8.290 nan 0.000 0.408 83 E N 0.822 120.852 120.200 -0.285 0.000 2.204 83 E HA -0.056 4.294 4.350 -0.001 0.000 0.195 83 E C 0.548 177.068 176.600 -0.132 0.000 0.990 83 E CA 0.745 56.977 56.400 -0.279 0.000 0.821 83 E CB 0.288 29.750 29.700 -0.396 0.000 0.750 83 E HN 0.479 nan 8.360 nan 0.000 0.477 107 L N 3.790 124.910 121.223 -0.172 0.000 2.462 107 L HA 0.349 4.689 4.340 -0.001 0.000 0.272 107 L C -0.736 176.052 176.870 -0.136 0.000 1.166 107 L CA 1.284 55.995 54.840 -0.214 0.000 0.880 107 L CB 0.166 42.017 42.059 -0.346 0.000 1.142 107 L HN 0.707 nan 8.230 nan 0.000 0.473 108 Q N 3.451 123.224 119.800 -0.045 0.000 2.495 108 Q HA 0.481 4.821 4.340 -0.001 0.000 0.287 108 Q C -1.052 175.038 176.000 0.149 0.000 1.078 108 Q CA -1.134 54.684 55.803 0.026 0.000 0.793 108 Q CB 1.782 30.542 28.738 0.036 0.000 1.459 108 Q HN 0.602 nan 8.270 nan 0.000 0.422 109 N N -0.091 118.720 118.700 0.185 0.000 2.463 109 N HA 0.410 5.149 4.740 -0.001 0.000 0.270 109 N C -0.894 174.732 175.510 0.193 0.000 1.205 109 N CA -0.214 53.005 53.050 0.281 0.000 0.974 109 N CB 1.257 39.971 38.487 0.379 0.000 1.197 109 N HN 0.184 nan 8.380 nan 0.000 0.504 110 V N 0.826 120.820 119.914 0.133 0.000 2.532 110 V HA 0.432 4.552 4.120 -0.001 0.000 0.295 110 V C 0.013 176.177 176.094 0.116 0.000 1.041 110 V CA -0.774 61.540 62.300 0.024 0.000 0.926 110 V CB 1.717 33.397 31.823 -0.238 0.000 0.992 110 V HN 0.473 nan 8.190 nan 0.000 0.457 111 V N 2.742 122.730 119.914 0.123 0.000 2.487 111 V HA 0.808 4.927 4.120 -0.001 0.000 0.298 111 V C -0.709 175.461 176.094 0.127 0.000 1.028 111 V CA -0.620 61.788 62.300 0.180 0.000 0.860 111 V CB 1.612 33.559 31.823 0.206 0.000 0.991 111 V HN 0.481 nan 8.190 nan 0.000 0.427 112 V N 6.823 126.810 119.914 0.123 0.000 2.495 112 V HA 0.734 4.853 4.120 -0.001 0.000 0.298 112 V C 0.061 176.199 176.094 0.073 0.000 1.031 112 V CA -0.342 61.996 62.300 0.063 0.000 0.871 112 V CB 1.496 33.329 31.823 0.018 0.000 0.988 112 V HN 1.148 nan 8.190 nan 0.000 0.432 113 M N 3.216 122.844 119.600 0.047 0.000 2.531 113 M HA 0.858 5.337 4.480 -0.001 0.000 0.286 113 M C 0.021 176.322 176.300 0.002 0.000 1.232 113 M CA -0.474 54.846 55.300 0.034 0.000 0.877 113 M CB 2.199 34.865 32.600 0.111 0.000 1.726 113 M HN 0.626 nan 8.290 nan 0.000 0.463 114 G N 1.115 109.899 108.800 -0.028 0.000 2.634 114 G HA2 0.247 4.207 3.960 -0.001 0.000 0.255 114 G HA3 0.247 4.207 3.960 -0.001 0.000 0.255 114 G C 0.294 175.213 174.900 0.031 0.000 1.205 114 G CA -0.557 44.527 45.100 -0.026 0.000 0.884 114 G HN 0.963 nan 8.290 nan 0.000 0.549 115 R N -0.379 120.135 120.500 0.024 0.000 2.073 115 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 115 R C 2.705 179.078 176.300 0.122 0.000 1.134 115 R CA 1.800 57.947 56.100 0.078 0.000 0.952 115 R CB -0.548 29.775 30.300 0.038 0.000 0.850 115 R HN 0.510 nan 8.270 nan 0.000 0.433 116 S N 0.322 116.053 115.700 0.052 0.000 2.383 116 S HA -0.107 4.362 4.470 -0.001 0.000 0.229 116 S C 2.013 176.629 174.600 0.028 0.000 1.030 116 S CA 1.556 59.773 58.200 0.029 0.000 1.002 116 S CB -0.132 63.062 63.200 -0.010 0.000 0.829 116 S HN 0.334 nan 8.310 nan 0.000 0.467 117 S N 0.589 116.310 115.700 0.034 0.000 2.356 117 S HA -0.098 4.372 4.470 -0.001 0.000 0.223 117 S C 1.373 176.018 174.600 0.074 0.000 1.032 117 S CA 0.923 59.135 58.200 0.020 0.000 1.005 117 S CB -0.411 62.794 63.200 0.008 0.000 0.867 117 S HN 0.765 nan 8.310 nan 0.000 0.449 118 W N 2.545 123.820 121.300 -0.042 0.000 2.335 118 W HA -0.144 4.516 4.660 -0.000 0.000 0.311 118 W C 1.529 178.032 176.519 -0.026 0.000 1.213 118 W CA 1.455 58.785 57.345 -0.025 0.000 1.274 118 W CB -0.355 29.094 29.460 -0.018 0.000 1.148 118 W HN 0.399 nan 8.180 nan 0.000 0.498 119 E N 0.190 120.422 120.200 0.053 0.000 2.268 119 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 119 E C 2.263 178.784 176.600 -0.131 0.000 0.995 119 E CA 1.602 57.959 56.400 -0.072 0.000 0.836 119 E CB -0.228 29.500 29.700 0.046 0.000 0.763 119 E HN 0.225 nan 8.360 nan 0.000 0.491 120 S N 0.318 115.955 115.700 -0.105 0.000 2.561 120 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 120 S C 0.849 175.362 174.600 -0.144 0.000 0.977 120 S CA -0.050 58.081 58.200 -0.116 0.000 0.926 120 S CB -0.215 62.921 63.200 -0.107 0.000 0.769 120 S HN 0.041 nan 8.310 nan 0.000 0.533 121 I N 2.807 123.256 120.570 -0.203 0.000 2.342 121 I HA 0.345 4.514 4.170 -0.001 0.000 0.291 121 I C -2.501 173.497 176.117 -0.197 0.000 1.010 121 I CA -2.727 58.463 61.300 -0.184 0.000 1.308 121 I CB 1.070 38.931 38.000 -0.231 0.000 1.400 121 I HN -0.049 nan 8.210 nan 0.000 0.488 122 P HA -0.003 nan 4.420 nan 0.000 0.264 122 P C 0.399 177.551 177.300 -0.247 0.000 1.193 122 P CA -0.187 62.837 63.100 -0.127 0.000 0.763 122 P CB 0.474 32.154 31.700 -0.034 0.000 0.810 123 K N 3.153 123.394 120.400 -0.266 0.000 2.097 123 K HA -0.249 4.070 4.320 -0.001 0.000 0.214 123 K C 1.852 178.274 176.600 -0.296 0.000 1.052 123 K CA 1.832 57.958 56.287 -0.268 0.000 0.932 123 K CB -0.545 31.837 32.500 -0.196 0.000 0.716 123 K HN 0.609 nan 8.250 nan 0.000 0.455 124 Q N -0.275 119.268 119.800 -0.428 0.000 2.297 124 Q HA -0.178 4.162 4.340 -0.001 0.000 0.208 124 Q C 1.219 176.948 176.000 -0.452 0.000 0.981 124 Q CA 1.509 57.013 55.803 -0.499 0.000 0.876 124 Q CB -0.559 27.760 28.738 -0.700 0.000 0.921 124 Q HN 0.497 nan 8.270 nan 0.000 0.446 125 Y N 0.905 121.142 120.300 -0.105 0.000 2.485 125 Y HA 0.358 4.908 4.550 -0.001 0.000 0.260 125 Y C 0.288 176.126 175.900 -0.103 0.000 1.173 125 Y CA -0.500 57.548 58.100 -0.087 0.000 1.252 125 Y CB 0.495 38.904 38.460 -0.086 0.000 1.123 125 Y HN -0.040 nan 8.280 nan 0.000 0.524 126 K N 2.021 122.379 120.400 -0.070 0.000 2.259 126 K HA 0.404 4.724 4.320 -0.001 0.000 0.252 126 K C -2.827 173.774 176.600 0.001 0.000 0.936 126 K CA -1.946 54.267 56.287 -0.123 0.000 0.810 126 K CB 1.766 33.935 32.500 -0.553 0.000 1.143 126 K HN -0.148 nan 8.250 nan 0.000 0.427 127 P HA 0.171 nan 4.420 nan 0.000 0.279 127 P C -0.638 176.756 177.300 0.157 0.000 1.252 127 P CA -0.752 62.492 63.100 0.240 0.000 0.811 127 P CB 0.569 32.445 31.700 0.294 0.000 1.035 128 L N 3.596 124.930 121.223 0.184 0.000 2.615 128 L HA 0.124 4.464 4.340 -0.001 0.000 0.271 128 L C -1.559 175.377 176.870 0.110 0.000 1.183 128 L CA -0.588 54.340 54.840 0.146 0.000 0.933 128 L CB -1.212 40.954 42.059 0.178 0.000 1.199 128 L HN 0.310 nan 8.230 nan 0.000 0.487 129 P HA 0.041 nan 4.420 nan 0.000 0.269 129 P C -0.132 177.190 177.300 0.037 0.000 1.209 129 P CA -0.054 63.079 63.100 0.055 0.000 0.776 129 P CB 0.418 32.146 31.700 0.046 0.000 0.876 130 N N -0.996 117.720 118.700 0.027 0.000 2.909 130 N HA -0.188 4.552 4.740 -0.001 0.000 0.242 130 N C -0.370 175.152 175.510 0.020 0.000 0.975 130 N CA 0.749 53.806 53.050 0.011 0.000 0.921 130 N CB -0.890 37.594 38.487 -0.006 0.000 1.112 130 N HN 0.542 nan 8.380 nan 0.000 0.581 131 R N 0.112 120.639 120.500 0.045 0.000 2.744 131 R HA 0.583 4.922 4.340 -0.001 0.000 0.279 131 R C -0.739 175.612 176.300 0.086 0.000 0.977 131 R CA -0.769 55.372 56.100 0.069 0.000 0.906 131 R CB 1.769 32.112 30.300 0.071 0.000 1.197 131 R HN 0.026 nan 8.270 nan 0.000 0.463 132 I N 2.303 122.934 120.570 0.101 0.000 2.379 132 I HA 0.092 4.262 4.170 -0.001 0.000 0.290 132 I C -0.025 176.169 176.117 0.128 0.000 1.063 132 I CA 0.094 61.468 61.300 0.123 0.000 1.351 132 I CB 0.452 38.541 38.000 0.148 0.000 1.410 132 I HN 0.384 nan 8.210 nan 0.000 0.505 133 N N 5.882 124.655 118.700 0.122 0.000 2.479 133 N HA 0.446 5.185 4.740 -0.001 0.000 0.285 133 N C -1.071 174.491 175.510 0.086 0.000 1.075 133 N CA -0.468 52.650 53.050 0.112 0.000 0.967 133 N CB 2.345 40.912 38.487 0.134 0.000 1.137 133 N HN 0.198 nan 8.380 nan 0.000 0.472 134 V N 2.299 122.241 119.914 0.047 0.000 2.577 134 V HA 0.297 4.416 4.120 -0.001 0.000 0.303 134 V C -0.434 175.614 176.094 -0.077 0.000 1.042 134 V CA -0.792 61.512 62.300 0.005 0.000 0.872 134 V CB 2.041 33.859 31.823 -0.007 0.000 0.998 134 V HN 0.340 nan 8.190 nan 0.000 0.423 135 V N 6.855 126.664 119.914 -0.175 0.000 2.495 135 V HA 0.589 4.709 4.120 -0.001 0.000 0.298 135 V C -0.510 175.495 176.094 -0.148 0.000 1.031 135 V CA -0.477 61.693 62.300 -0.216 0.000 0.871 135 V CB 1.765 33.282 31.823 -0.511 0.000 0.988 135 V HN 0.755 nan 8.190 nan 0.000 0.432 136 L N 6.289 127.455 121.223 -0.096 0.000 2.281 136 L HA 0.712 5.051 4.340 -0.001 0.000 0.285 136 L C 0.099 176.927 176.870 -0.070 0.000 1.074 136 L CA 0.238 55.033 54.840 -0.075 0.000 0.817 136 L CB 1.345 43.370 42.059 -0.058 0.000 1.168 136 L HN 0.744 nan 8.230 nan 0.000 0.434 137 S N 2.057 117.716 115.700 -0.068 0.000 2.556 137 S HA 0.287 4.757 4.470 -0.001 0.000 0.280 137 S C -0.326 174.247 174.600 -0.045 0.000 1.141 137 S CA -0.779 57.389 58.200 -0.054 0.000 0.883 137 S CB 1.418 64.579 63.200 -0.066 0.000 1.103 137 S HN 0.698 nan 8.310 nan 0.000 0.453 138 K N 1.792 122.173 120.400 -0.032 0.000 2.372 138 K HA 0.157 4.477 4.320 -0.001 0.000 0.200 138 K C 1.149 177.736 176.600 -0.022 0.000 1.022 138 K CA 0.652 56.923 56.287 -0.026 0.000 1.125 138 K CB 0.461 32.949 32.500 -0.020 0.000 0.855 138 K HN 0.746 nan 8.250 nan 0.000 0.524 139 T N -2.875 111.665 114.554 -0.023 0.000 3.010 139 T HA 0.233 4.582 4.350 -0.001 0.000 0.252 139 T C 0.693 175.382 174.700 -0.019 0.000 0.963 139 T CA -0.400 61.690 62.100 -0.016 0.000 0.952 139 T CB 0.045 68.907 68.868 -0.009 0.000 1.182 139 T HN -0.089 nan 8.240 nan 0.000 0.495 140 L N 3.477 124.682 121.223 -0.030 0.000 2.461 140 L HA 0.448 4.787 4.340 -0.001 0.000 0.272 140 L C 0.613 177.458 176.870 -0.042 0.000 1.197 140 L CA -0.034 54.784 54.840 -0.037 0.000 0.836 140 L CB 0.742 42.758 42.059 -0.072 0.000 1.105 140 L HN 0.479 nan 8.230 nan 0.000 0.477 141 T N -1.854 112.680 114.554 -0.034 0.000 2.907 141 T HA 0.322 4.672 4.350 -0.001 0.000 0.292 141 T C 0.503 175.180 174.700 -0.037 0.000 1.043 141 T CA -1.074 61.007 62.100 -0.032 0.000 1.003 141 T CB 1.795 70.652 68.868 -0.019 0.000 1.084 141 T HN 0.494 nan 8.240 nan 0.000 0.483 142 K N 0.475 120.851 120.400 -0.040 0.000 2.281 142 K HA -0.126 4.194 4.320 -0.001 0.000 0.203 142 K C 1.672 178.255 176.600 -0.028 0.000 1.046 142 K CA 1.356 57.616 56.287 -0.044 0.000 0.938 142 K CB -0.061 32.413 32.500 -0.044 0.000 0.737 142 K HN 0.640 nan 8.250 nan 0.000 0.458 143 E N 0.990 121.179 120.200 -0.019 0.000 2.051 143 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 143 E C 1.351 177.949 176.600 -0.002 0.000 0.991 143 E CA 1.377 57.770 56.400 -0.010 0.000 0.799 143 E CB 0.053 29.748 29.700 -0.008 0.000 0.748 143 E HN 0.249 nan 8.360 nan 0.000 0.449 144 D N -0.537 119.865 120.400 0.003 0.000 2.346 144 D HA 0.008 4.647 4.640 -0.001 0.000 0.206 144 D C -0.217 176.106 176.300 0.039 0.000 1.001 144 D CA 0.282 54.294 54.000 0.018 0.000 0.871 144 D CB 0.564 41.377 40.800 0.021 0.000 0.943 144 D HN -0.029 nan 8.370 nan 0.000 0.518 145 V N 2.993 122.925 119.914 0.030 0.000 2.304 145 V HA 0.075 4.195 4.120 -0.001 0.000 0.262 145 V C 1.180 177.297 176.094 0.039 0.000 1.061 145 V CA -0.304 62.033 62.300 0.061 0.000 0.872 145 V CB 1.360 33.178 31.823 -0.009 0.000 1.077 145 V HN -0.114 nan 8.190 nan 0.000 0.480 146 K N 1.990 122.427 120.400 0.061 0.000 2.296 146 K HA 0.052 4.372 4.320 -0.001 0.000 0.200 146 K C 0.712 177.339 176.600 0.044 0.000 1.048 146 K CA 0.250 56.557 56.287 0.034 0.000 0.966 146 K CB 0.311 32.827 32.500 0.027 0.000 0.754 146 K HN 0.625 nan 8.250 nan 0.000 0.466 147 E N 1.422 121.690 120.200 0.114 0.000 2.422 147 E HA -0.026 4.323 4.350 -0.001 0.000 0.260 147 E C -0.031 176.596 176.600 0.044 0.000 1.108 147 E CA 0.187 56.669 56.400 0.138 0.000 0.943 147 E CB 0.429 30.348 29.700 0.365 0.000 0.961 147 E HN -0.095 nan 8.360 nan 0.000 0.443 148 K N 2.096 122.507 120.400 0.018 0.000 2.228 148 K HA 0.250 4.570 4.320 -0.001 0.000 0.284 148 K C -1.287 175.244 176.600 -0.116 0.000 1.088 148 K CA -0.148 56.092 56.287 -0.079 0.000 0.941 148 K CB 0.040 32.499 32.500 -0.069 0.000 1.158 148 K HN 0.267 nan 8.250 nan 0.000 0.438 149 V N 5.175 124.953 119.914 -0.227 0.000 3.048 149 V HA 0.440 4.560 4.120 -0.001 0.000 0.303 149 V C -1.738 174.159 176.094 -0.329 0.000 1.214 149 V CA -0.934 61.205 62.300 -0.268 0.000 0.984 149 V CB 1.426 33.017 31.823 -0.387 0.000 1.054 149 V HN 0.582 nan 8.190 nan 0.000 0.430 150 F N 5.370 125.224 119.950 -0.160 0.000 2.420 150 F HA 0.579 5.106 4.527 -0.000 0.000 0.352 150 F C 0.506 176.193 175.800 -0.189 0.000 1.108 150 F CA -0.191 57.723 58.000 -0.143 0.000 1.162 150 F CB 1.278 40.209 39.000 -0.116 0.000 1.118 150 F HN 0.289 nan 8.300 nan 0.000 0.510 151 I N 5.388 125.962 120.570 0.006 0.000 2.315 151 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 151 I C -0.521 175.579 176.117 -0.029 0.000 1.006 151 I CA -0.411 60.842 61.300 -0.079 0.000 1.265 151 I CB 0.775 38.710 38.000 -0.108 0.000 1.387 151 I HN 0.306 nan 8.210 nan 0.000 0.475 152 I N 5.503 126.039 120.570 -0.056 0.000 2.433 152 I HA 0.150 4.320 4.170 -0.001 0.000 0.292 152 I C 0.901 176.984 176.117 -0.058 0.000 1.001 152 I CA -0.136 61.130 61.300 -0.057 0.000 1.119 152 I CB 1.700 39.654 38.000 -0.077 0.000 1.289 152 I HN 0.662 nan 8.210 nan 0.000 0.438 153 D N 3.066 123.436 120.400 -0.049 0.000 2.323 153 D HA -0.022 4.618 4.640 -0.001 0.000 0.209 153 D C 0.273 176.549 176.300 -0.039 0.000 0.973 153 D CA 0.726 54.702 54.000 -0.041 0.000 0.874 153 D CB 0.911 41.691 40.800 -0.033 0.000 0.930 153 D HN 0.684 nan 8.370 nan 0.000 0.521 154 S N -1.468 114.205 115.700 -0.046 0.000 2.627 154 S HA 0.157 4.626 4.470 -0.001 0.000 0.268 154 S C 0.754 175.324 174.600 -0.049 0.000 1.130 154 S CA -0.783 57.393 58.200 -0.040 0.000 0.819 154 S CB 0.328 63.509 63.200 -0.031 0.000 1.100 154 S HN -0.170 nan 8.310 nan 0.000 0.465 155 I N 1.491 122.037 120.570 -0.039 0.000 2.208 155 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 155 I C 2.016 178.101 176.117 -0.054 0.000 1.097 155 I CA 1.563 62.837 61.300 -0.043 0.000 1.363 155 I CB -1.637 36.350 38.000 -0.021 0.000 1.051 155 I HN 0.730 nan 8.210 nan 0.000 0.413 156 D N 1.090 121.465 120.400 -0.041 0.000 2.116 156 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 156 D C 1.742 178.001 176.300 -0.068 0.000 0.998 156 D CA 1.420 55.394 54.000 -0.043 0.000 0.836 156 D CB -0.211 40.572 40.800 -0.027 0.000 0.951 156 D HN 0.287 nan 8.370 nan 0.000 0.449 157 D N -0.567 119.791 120.400 -0.070 0.000 2.269 157 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 157 D C 1.953 178.174 176.300 -0.130 0.000 0.963 157 D CA 0.059 54.006 54.000 -0.089 0.000 0.864 157 D CB -0.098 40.658 40.800 -0.073 0.000 0.936 157 D HN 0.121 nan 8.370 nan 0.000 0.505 158 L N 0.189 121.334 121.223 -0.130 0.000 2.027 158 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 158 L C 1.877 178.613 176.870 -0.225 0.000 1.074 158 L CA 1.500 56.237 54.840 -0.171 0.000 0.745 158 L CB -0.492 41.486 42.059 -0.135 0.000 0.898 158 L HN 0.027 nan 8.230 nan 0.000 0.433 159 L N -1.140 119.962 121.223 -0.202 0.000 2.083 159 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 159 L C 2.559 179.250 176.870 -0.299 0.000 1.083 159 L CA 1.211 55.880 54.840 -0.285 0.000 0.752 159 L CB -0.581 41.362 42.059 -0.194 0.000 0.899 159 L HN 0.322 nan 8.230 nan 0.000 0.433 160 L N -0.721 120.385 121.223 -0.195 0.000 2.083 160 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 160 L C 2.579 179.331 176.870 -0.197 0.000 1.083 160 L CA 0.897 55.641 54.840 -0.160 0.000 0.752 160 L CB -0.415 41.579 42.059 -0.109 0.000 0.899 160 L HN 0.284 nan 8.230 nan 0.000 0.433 161 L N -0.032 121.044 121.223 -0.245 0.000 2.027 161 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 161 L C 2.333 179.024 176.870 -0.299 0.000 1.074 161 L CA 1.680 56.333 54.840 -0.312 0.000 0.745 161 L CB -0.394 41.413 42.059 -0.421 0.000 0.898 161 L HN 0.087 nan 8.230 nan 0.000 0.433 162 L N -0.678 120.340 121.223 -0.342 0.000 2.127 162 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 162 L C 2.452 179.241 176.870 -0.135 0.000 1.089 162 L CA 1.336 56.007 54.840 -0.282 0.000 0.757 162 L CB -0.655 41.153 42.059 -0.420 0.000 0.899 162 L HN 0.256 nan 8.230 nan 0.000 0.434 163 K N 0.811 121.038 120.400 -0.288 0.000 2.283 163 K HA -0.131 4.189 4.320 -0.001 0.000 0.202 163 K C 1.101 177.734 176.600 0.055 0.000 1.048 163 K CA 0.975 57.208 56.287 -0.090 0.000 0.948 163 K CB 0.064 32.509 32.500 -0.091 0.000 0.742 163 K HN 0.373 nan 8.250 nan 0.000 0.458 164 K N 0.110 120.510 120.400 -0.001 0.000 2.934 164 K HA 0.230 4.549 4.320 -0.001 0.000 0.210 164 K C -0.890 175.728 176.600 0.031 0.000 1.122 164 K CA -0.394 55.909 56.287 0.027 0.000 1.033 164 K CB 0.444 32.939 32.500 -0.008 0.000 0.779 164 K HN -0.141 nan 8.250 nan 0.000 0.459 165 L N 1.342 122.620 121.223 0.092 0.000 2.431 165 L HA 0.394 4.734 4.340 -0.001 0.000 0.266 165 L C -1.435 175.601 176.870 0.277 0.000 0.978 165 L CA -0.596 54.319 54.840 0.126 0.000 0.822 165 L CB 2.212 44.279 42.059 0.013 0.000 1.310 165 L HN 0.222 nan 8.230 nan 0.000 0.409 166 K N 4.230 124.754 120.400 0.206 0.000 2.248 166 K HA 0.540 4.860 4.320 -0.001 0.000 0.281 166 K C -1.739 174.988 176.600 0.211 0.000 1.054 166 K CA -0.272 56.117 56.287 0.170 0.000 0.903 166 K CB 0.624 33.159 32.500 0.057 0.000 1.077 166 K HN 0.624 nan 8.250 nan 0.000 0.474 167 Y N 1.458 121.797 120.300 0.066 0.000 2.713 167 Y HA 0.214 4.763 4.550 -0.000 0.000 0.335 167 Y C -0.775 175.224 175.900 0.164 0.000 1.222 167 Y CA -1.146 56.987 58.100 0.054 0.000 1.061 167 Y CB 0.221 38.710 38.460 0.049 0.000 1.314 167 Y HN 0.466 nan 8.280 nan 0.000 0.453 168 Y N 1.660 121.985 120.300 0.042 0.000 2.304 168 Y HA 0.478 5.028 4.550 -0.001 0.000 0.265 168 Y C -0.080 175.813 175.900 -0.013 0.000 1.074 168 Y CA 0.959 59.050 58.100 -0.014 0.000 1.102 168 Y CB 0.213 38.673 38.460 0.000 0.000 1.037 168 Y HN 0.475 nan 8.280 nan 0.000 0.484 169 K N -0.282 120.151 120.400 0.056 0.000 2.340 169 K HA 0.353 4.673 4.320 -0.001 0.000 0.244 169 K C -1.438 175.105 176.600 -0.095 0.000 0.973 169 K CA -0.753 55.380 56.287 -0.257 0.000 0.828 169 K CB 1.623 33.719 32.500 -0.673 0.000 1.226 169 K HN 0.278 nan 8.250 nan 0.000 0.437 170 C N 2.696 121.788 119.300 -0.348 0.000 2.271 170 C HA 0.617 5.077 4.460 -0.001 0.000 0.323 170 C C -0.968 173.803 174.990 -0.365 0.000 1.245 170 C CA -0.728 58.110 59.018 -0.300 0.000 1.548 170 C CB -1.655 25.909 27.740 -0.294 0.000 2.214 170 C HN 0.569 nan 8.230 nan 0.000 0.477 171 F N 6.780 126.724 119.950 -0.010 0.000 2.415 171 F HA 0.542 5.069 4.527 -0.000 0.000 0.348 171 F C 0.517 176.391 175.800 0.124 0.000 1.119 171 F CA -0.828 57.223 58.000 0.086 0.000 1.069 171 F CB 0.982 40.015 39.000 0.055 0.000 1.124 171 F HN 0.324 nan 8.300 nan 0.000 0.472 172 I N 5.992 126.784 120.570 0.370 0.000 2.301 172 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 172 I C 0.975 177.345 176.117 0.422 0.000 1.046 172 I CA -0.009 61.474 61.300 0.304 0.000 1.282 172 I CB 0.813 38.995 38.000 0.303 0.000 1.409 172 I HN 0.682 nan 8.210 nan 0.000 0.484 173 I N 2.876 123.629 120.570 0.305 0.000 3.976 173 I HA 0.620 4.790 4.170 -0.001 0.000 0.337 173 I C 0.547 176.740 176.117 0.128 0.000 1.359 173 I CA -0.160 61.351 61.300 0.351 0.000 1.098 173 I CB 0.397 38.643 38.000 0.410 0.000 1.027 173 I HN 0.607 nan 8.210 nan 0.000 0.394 174 G N 0.189 108.843 108.800 -0.245 0.000 2.340 174 G HA2 0.292 4.252 3.960 -0.001 0.000 0.527 174 G HA3 0.292 4.252 3.960 -0.001 0.000 0.527 174 G C -0.528 174.144 174.900 -0.380 0.000 1.381 174 G CA -0.509 44.245 45.100 -0.577 0.000 1.001 174 G HN 0.444 nan 8.290 nan 0.000 0.626 175 G N -1.016 107.586 108.800 -0.330 0.000 2.849 175 G HA2 0.740 4.700 3.960 -0.001 0.000 0.174 175 G HA3 0.740 4.700 3.960 -0.001 0.000 0.174 175 G C 1.634 176.308 174.900 -0.377 0.000 1.370 175 G CA 1.200 46.100 45.100 -0.333 0.000 1.040 175 G HN 1.923 nan 8.290 nan 0.000 0.582 176 A N -0.714 122.076 122.820 -0.050 0.000 1.873 176 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 176 A C 2.305 179.885 177.584 -0.007 0.000 1.193 176 A CA 2.428 54.511 52.037 0.076 0.000 0.629 176 A CB -0.908 18.141 19.000 0.081 0.000 0.826 176 A HN 0.653 nan 8.150 nan 0.000 0.447 177 Q N -0.615 119.161 119.800 -0.041 0.000 2.096 177 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 177 Q C 2.129 178.099 176.000 -0.049 0.000 0.982 177 Q CA 1.798 57.582 55.803 -0.033 0.000 0.850 177 Q CB -0.473 28.246 28.738 -0.032 0.000 0.901 177 Q HN 0.532 nan 8.270 nan 0.000 0.422 178 V N -0.029 119.815 119.914 -0.117 0.000 2.427 178 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 178 V C 1.762 177.825 176.094 -0.052 0.000 1.051 178 V CA 1.559 63.789 62.300 -0.117 0.000 1.048 178 V CB -0.705 31.007 31.823 -0.184 0.000 0.666 178 V HN 0.298 nan 8.190 nan 0.000 0.456 179 Y N 0.627 120.911 120.300 -0.027 0.000 2.200 179 Y HA -0.159 4.391 4.550 -0.001 0.000 0.290 179 Y C 2.678 178.493 175.900 -0.143 0.000 1.137 179 Y CA 1.594 59.647 58.100 -0.079 0.000 1.163 179 Y CB -0.716 37.637 38.460 -0.178 0.000 0.988 179 Y HN 0.131 nan 8.280 nan 0.000 0.518 180 R N 0.409 120.925 120.500 0.026 0.000 2.080 180 R HA -0.191 4.149 4.340 -0.001 0.000 0.236 180 R C 2.217 178.527 176.300 0.018 0.000 1.137 180 R CA 1.766 57.860 56.100 -0.010 0.000 0.943 180 R CB -0.241 30.059 30.300 0.000 0.000 0.846 180 R HN 0.199 nan 8.270 nan 0.000 0.431 181 E N 0.368 120.580 120.200 0.020 0.000 2.058 181 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 181 E C 2.039 178.662 176.600 0.039 0.000 0.997 181 E CA 1.692 58.106 56.400 0.025 0.000 0.801 181 E CB -0.314 29.392 29.700 0.011 0.000 0.746 181 E HN 0.480 nan 8.360 nan 0.000 0.450 182 C N 0.206 119.536 119.300 0.050 0.000 2.446 182 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 182 C C 2.911 177.947 174.990 0.077 0.000 1.275 182 C CA 0.323 59.384 59.018 0.072 0.000 1.727 182 C CB -1.123 26.680 27.740 0.105 0.000 2.010 182 C HN 0.372 nan 8.230 nan 0.000 0.486 183 L N 0.865 122.114 121.223 0.043 0.000 2.056 183 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 183 L C 2.802 179.727 176.870 0.092 0.000 1.078 183 L CA 1.794 56.648 54.840 0.023 0.000 0.749 183 L CB -0.711 41.251 42.059 -0.160 0.000 0.901 183 L HN 0.394 nan 8.230 nan 0.000 0.433 184 S N 0.037 115.783 115.700 0.077 0.000 2.400 184 S HA -0.170 4.300 4.470 -0.001 0.000 0.232 184 S C 1.933 176.584 174.600 0.085 0.000 1.025 184 S CA 1.099 59.352 58.200 0.088 0.000 0.993 184 S CB -0.142 63.098 63.200 0.066 0.000 0.808 184 S HN 0.340 nan 8.310 nan 0.000 0.478 185 R N 0.869 121.415 120.500 0.077 0.000 2.356 185 R HA 0.172 4.511 4.340 -0.001 0.000 0.234 185 R C 0.451 176.803 176.300 0.086 0.000 0.929 185 R CA 0.430 56.573 56.100 0.072 0.000 1.084 185 R CB -0.666 29.669 30.300 0.058 0.000 1.105 185 R HN 0.586 nan 8.270 nan 0.000 0.515 186 N N 0.792 119.559 118.700 0.111 0.000 2.727 186 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 186 N C -0.312 175.269 175.510 0.119 0.000 1.048 186 N CA 0.389 53.515 53.050 0.127 0.000 0.714 186 N CB -1.124 37.423 38.487 0.100 0.000 0.959 186 N HN 0.320 nan 8.380 nan 0.000 0.544 187 L N -0.485 120.812 121.223 0.124 0.000 2.741 187 L HA 0.316 4.655 4.340 -0.001 0.000 0.237 187 L C 0.001 176.968 176.870 0.162 0.000 1.178 187 L CA -0.160 54.751 54.840 0.120 0.000 0.973 187 L CB 0.117 42.230 42.059 0.090 0.000 1.255 187 L HN 0.219 nan 8.230 nan 0.000 0.498 188 I N 0.258 120.961 120.570 0.221 0.000 2.389 188 I HA 0.177 4.347 4.170 -0.001 0.000 0.288 188 I C 0.723 177.075 176.117 0.392 0.000 0.999 188 I CA -0.187 61.295 61.300 0.303 0.000 1.129 188 I CB 1.828 39.994 38.000 0.277 0.000 1.288 188 I HN -0.050 nan 8.210 nan 0.000 0.444 189 K N 4.790 125.416 120.400 0.377 0.000 2.166 189 K HA 0.169 4.489 4.320 -0.001 0.000 0.201 189 K C 0.261 177.056 176.600 0.326 0.000 1.052 189 K CA 1.436 57.910 56.287 0.311 0.000 0.969 189 K CB 0.550 33.258 32.500 0.347 0.000 0.761 189 K HN 0.600 nan 8.250 nan 0.000 0.459 190 Q N -0.238 119.753 119.800 0.319 0.000 2.379 190 Q HA 0.424 4.763 4.340 -0.001 0.000 0.278 190 Q C -1.225 174.898 176.000 0.205 0.000 1.068 190 Q CA -0.647 55.237 55.803 0.134 0.000 0.816 190 Q CB 2.627 31.137 28.738 -0.380 0.000 1.387 190 Q HN 0.037 nan 8.270 nan 0.000 0.413 191 I N 1.825 122.463 120.570 0.112 0.000 2.418 191 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 191 I C -1.252 174.944 176.117 0.131 0.000 1.008 191 I CA -0.737 60.658 61.300 0.159 0.000 1.104 191 I CB 1.065 39.076 38.000 0.019 0.000 1.264 191 I HN 0.520 nan 8.210 nan 0.000 0.438 192 Y N 6.060 126.533 120.300 0.290 0.000 2.454 192 Y HA 0.328 4.878 4.550 -0.001 0.000 0.345 192 Y C -0.429 175.665 175.900 0.325 0.000 0.970 192 Y CA -0.310 57.980 58.100 0.317 0.000 1.204 192 Y CB 0.793 39.452 38.460 0.333 0.000 1.122 192 Y HN 0.404 nan 8.280 nan 0.000 0.514 193 F N 3.029 123.106 119.950 0.211 0.000 2.382 193 F HA 0.381 4.907 4.527 -0.001 0.000 0.361 193 F C -0.009 175.821 175.800 0.050 0.000 1.109 193 F CA -0.728 57.329 58.000 0.095 0.000 1.031 193 F CB 0.779 39.821 39.000 0.071 0.000 1.234 193 F HN 0.245 nan 8.300 nan 0.000 0.445 194 T N 5.998 120.538 114.554 -0.023 0.000 2.817 194 T HA 0.375 4.725 4.350 -0.001 0.000 0.293 194 T C 0.055 174.578 174.700 -0.294 0.000 0.964 194 T CA -0.497 61.533 62.100 -0.116 0.000 1.085 194 T CB 0.559 69.402 68.868 -0.042 0.000 0.921 194 T HN 0.430 nan 8.240 nan 0.000 0.502 195 R N 2.867 123.143 120.500 -0.373 0.000 2.265 195 R HA 0.382 4.721 4.340 -0.001 0.000 0.328 195 R C -0.517 175.491 176.300 -0.486 0.000 0.969 195 R CA -0.754 55.031 56.100 -0.524 0.000 0.832 195 R CB 0.861 30.612 30.300 -0.914 0.000 1.139 195 R HN 0.465 nan 8.270 nan 0.000 0.457 196 I N 3.298 123.696 120.570 -0.286 0.000 2.297 196 I HA 0.033 4.203 4.170 -0.001 0.000 0.291 196 I C 0.555 176.746 176.117 0.123 0.000 1.033 196 I CA -0.613 60.533 61.300 -0.255 0.000 1.253 196 I CB 0.857 38.499 38.000 -0.596 0.000 1.396 196 I HN 0.452 nan 8.210 nan 0.000 0.476 197 N N 5.649 124.416 118.700 0.112 0.000 3.193 197 N HA 0.231 4.971 4.740 -0.001 0.000 0.312 197 N C -0.082 175.498 175.510 0.115 0.000 1.261 197 N CA 0.018 53.224 53.050 0.259 0.000 1.208 197 N CB -0.034 38.547 38.487 0.156 0.000 1.471 197 N HN 0.813 nan 8.380 nan 0.000 0.548 198 G N -0.954 107.919 108.800 0.121 0.000 2.706 198 G HA2 0.696 4.655 3.960 -0.001 0.000 0.297 198 G HA3 0.696 4.655 3.960 -0.001 0.000 0.297 198 G C -1.596 173.192 174.900 -0.187 0.000 1.403 198 G CA -0.643 44.412 45.100 -0.074 0.000 0.954 198 G HN 0.385 nan 8.290 nan 0.000 0.500 199 A N 0.816 123.380 122.820 -0.428 0.000 2.276 199 A HA 0.878 5.198 4.320 -0.001 0.000 0.316 199 A C -1.317 175.986 177.584 -0.469 0.000 1.229 199 A CA -0.484 51.389 52.037 -0.272 0.000 0.851 199 A CB 0.462 19.363 19.000 -0.166 0.000 1.165 199 A HN 0.666 nan 8.150 nan 0.000 0.513 200 Y N 1.214 121.585 120.300 0.119 0.000 2.581 200 Y HA 0.504 5.053 4.550 -0.001 0.000 0.345 200 Y C -2.512 173.448 175.900 0.101 0.000 1.036 200 Y CA -2.505 55.666 58.100 0.118 0.000 1.042 200 Y CB 1.668 40.235 38.460 0.179 0.000 1.289 200 Y HN 0.444 nan 8.280 nan 0.000 0.471 201 P HA 0.182 nan 4.420 nan 0.000 0.268 201 P C -0.996 176.383 177.300 0.131 0.000 1.205 201 P CA 0.149 63.336 63.100 0.145 0.000 0.771 201 P CB 0.465 32.223 31.700 0.097 0.000 0.858 202 C N 2.096 121.466 119.300 0.116 0.000 2.994 202 C HA 0.390 4.849 4.460 -0.001 0.000 0.305 202 C C 0.282 175.192 174.990 -0.134 0.000 1.251 202 C CA -0.141 58.873 59.018 -0.006 0.000 1.478 202 C CB 1.876 29.662 27.740 0.076 0.000 1.922 202 C HN 0.707 nan 8.230 nan 0.000 0.472 203 D N -0.282 119.908 120.400 -0.351 0.000 2.525 203 D HA 0.213 4.853 4.640 -0.001 0.000 0.231 203 D C -0.394 175.552 176.300 -0.589 0.000 1.216 203 D CA 0.196 53.995 54.000 -0.336 0.000 0.813 203 D CB 0.160 40.884 40.800 -0.126 0.000 1.108 203 D HN 0.234 nan 8.370 nan 0.000 0.524 204 V N 1.146 120.574 119.914 -0.810 0.000 2.577 204 V HA 0.584 4.704 4.120 -0.001 0.000 0.303 204 V C -1.196 174.453 176.094 -0.743 0.000 1.042 204 V CA -0.741 61.203 62.300 -0.594 0.000 0.872 204 V CB 1.498 33.178 31.823 -0.238 0.000 0.998 204 V HN -0.019 nan 8.190 nan 0.000 0.423 205 F N 2.644 122.677 119.950 0.138 0.000 2.593 205 F HA 0.594 5.120 4.527 -0.001 0.000 0.320 205 F C -0.291 175.658 175.800 0.247 0.000 1.060 205 F CA -1.109 57.013 58.000 0.203 0.000 0.940 205 F CB 1.287 40.394 39.000 0.178 0.000 1.268 205 F HN 0.392 nan 8.300 nan 0.000 0.475 206 F N 5.194 125.371 119.950 0.378 0.000 2.578 206 F HA 0.258 4.785 4.527 -0.001 0.000 0.376 206 F C -1.767 174.220 175.800 0.312 0.000 1.085 206 F CA -2.105 56.084 58.000 0.314 0.000 1.260 206 F CB 0.130 39.324 39.000 0.323 0.000 1.095 206 F HN 0.164 nan 8.300 nan 0.000 0.573 207 P HA 0.014 nan 4.420 nan 0.000 0.272 207 P C -0.937 176.435 177.300 0.120 0.000 1.223 207 P CA -0.273 62.788 63.100 -0.066 0.000 0.784 207 P CB 0.744 32.359 31.700 -0.140 0.000 0.923 208 E N 2.796 123.108 120.200 0.187 0.000 2.349 208 E HA 0.366 4.715 4.350 -0.001 0.000 0.265 208 E C -0.835 175.955 176.600 0.316 0.000 1.064 208 E CA -0.278 56.255 56.400 0.221 0.000 0.886 208 E CB 0.574 30.327 29.700 0.089 0.000 1.036 208 E HN 0.453 nan 8.360 nan 0.000 0.413 209 F N -1.103 118.876 119.950 0.048 0.000 2.831 209 F HA 0.355 4.882 4.527 -0.001 0.000 0.318 209 F C -0.961 174.878 175.800 0.065 0.000 1.174 209 F CA -1.639 56.395 58.000 0.056 0.000 0.918 209 F CB 0.379 39.420 39.000 0.067 0.000 1.364 209 F HN 0.265 nan 8.300 nan 0.000 0.475 210 D N 1.218 121.663 120.400 0.075 0.000 2.383 210 D HA 0.157 4.797 4.640 -0.001 0.000 0.245 210 D C 0.522 176.798 176.300 -0.040 0.000 1.263 210 D CA 0.386 54.379 54.000 -0.011 0.000 0.936 210 D CB 0.646 41.510 40.800 0.106 0.000 1.053 210 D HN 0.677 nan 8.370 nan 0.000 0.507 211 E N 0.910 120.903 120.200 -0.346 0.000 2.347 211 E HA -0.129 4.221 4.350 -0.001 0.000 0.196 211 E C 1.784 178.411 176.600 0.045 0.000 1.008 211 E CA 0.537 56.788 56.400 -0.248 0.000 0.852 211 E CB 0.211 29.646 29.700 -0.441 0.000 0.783 211 E HN 0.515 nan 8.360 nan 0.000 0.505 212 S N 0.512 116.229 115.700 0.027 0.000 2.507 212 S HA -0.135 4.334 4.470 -0.001 0.000 0.235 212 S C 1.729 176.377 174.600 0.079 0.000 0.988 212 S CA 0.658 58.886 58.200 0.047 0.000 0.944 212 S CB 0.048 63.259 63.200 0.018 0.000 0.762 212 S HN 0.205 nan 8.310 nan 0.000 0.526 213 E N -0.453 119.833 120.200 0.144 0.000 2.427 213 E HA 0.134 4.484 4.350 -0.001 0.000 0.196 213 E C -0.737 175.770 176.600 -0.156 0.000 1.028 213 E CA 0.330 56.749 56.400 0.031 0.000 0.864 213 E CB 0.185 29.933 29.700 0.081 0.000 0.813 213 E HN 0.559 nan 8.360 nan 0.000 0.514 214 F N -0.370 119.637 119.950 0.094 0.000 2.598 214 F HA 0.488 5.015 4.527 -0.000 0.000 0.327 214 F C 0.274 176.142 175.800 0.114 0.000 1.057 214 F CA -0.910 57.157 58.000 0.113 0.000 0.957 214 F CB 1.320 40.407 39.000 0.145 0.000 1.278 214 F HN -0.371 nan 8.300 nan 0.000 0.484 215 R N 0.666 121.376 120.500 0.349 0.000 2.673 215 R HA 0.449 4.789 4.340 -0.001 0.000 0.281 215 R C -1.621 174.853 176.300 0.291 0.000 0.991 215 R CA -1.010 55.245 56.100 0.259 0.000 0.896 215 R CB 2.362 32.734 30.300 0.120 0.000 1.201 215 R HN 0.504 nan 8.270 nan 0.000 0.457 216 V N 3.045 123.087 119.914 0.212 0.000 2.521 216 V HA 0.044 4.164 4.120 -0.001 0.000 0.286 216 V C 1.060 177.095 176.094 -0.098 0.000 1.034 216 V CA 0.954 63.181 62.300 -0.123 0.000 1.045 216 V CB 0.944 32.607 31.823 -0.266 0.000 0.974 216 V HN 1.000 nan 8.190 nan 0.000 0.480 217 T N 1.468 115.937 114.554 -0.140 0.000 3.003 217 T HA 0.344 4.693 4.350 -0.001 0.000 0.261 217 T C 0.436 175.079 174.700 -0.096 0.000 1.003 217 T CA 0.030 62.079 62.100 -0.085 0.000 0.917 217 T CB 0.221 69.056 68.868 -0.055 0.000 1.084 217 T HN 0.538 nan 8.240 nan 0.000 0.522 218 S N 0.438 116.050 115.700 -0.146 0.000 2.566 218 S HA 0.639 5.108 4.470 -0.001 0.000 0.273 218 S C -1.375 173.154 174.600 -0.119 0.000 1.157 218 S CA -0.646 57.498 58.200 -0.093 0.000 0.938 218 S CB 2.243 65.409 63.200 -0.057 0.000 1.087 218 S HN 0.214 nan 8.310 nan 0.000 0.474 219 V N 3.249 123.123 119.914 -0.066 0.000 2.488 219 V HA 0.528 4.648 4.120 -0.001 0.000 0.293 219 V C 0.281 176.377 176.094 0.003 0.000 1.027 219 V CA -0.791 61.471 62.300 -0.063 0.000 0.862 219 V CB 1.599 33.375 31.823 -0.079 0.000 1.008 219 V HN 0.936 nan 8.190 nan 0.000 0.428 220 S N 3.859 119.592 115.700 0.055 0.000 2.645 220 S HA 0.528 4.998 4.470 -0.001 0.000 0.266 220 S C 0.067 174.723 174.600 0.094 0.000 1.258 220 S CA -0.580 57.707 58.200 0.145 0.000 0.990 220 S CB 1.244 64.643 63.200 0.331 0.000 0.967 220 S HN 0.610 nan 8.310 nan 0.000 0.556 221 E N 0.182 120.441 120.200 0.099 0.000 2.435 221 E HA 0.270 4.619 4.350 -0.001 0.000 0.254 221 E C -0.065 176.486 176.600 -0.082 0.000 1.289 221 E CA -0.435 55.935 56.400 -0.051 0.000 0.983 221 E CB 0.368 29.969 29.700 -0.166 0.000 1.010 221 E HN 0.520 nan 8.360 nan 0.000 0.509 222 V N 1.289 121.097 119.914 -0.177 0.000 2.732 222 V HA 0.125 4.244 4.120 -0.001 0.000 0.297 222 V C -0.360 175.558 176.094 -0.294 0.000 1.060 222 V CA 0.070 62.277 62.300 -0.155 0.000 1.038 222 V CB 0.063 31.810 31.823 -0.127 0.000 1.003 222 V HN 0.445 nan 8.190 nan 0.000 0.481 223 Y N 1.630 121.851 120.300 -0.133 0.000 2.633 223 Y HA 0.480 5.030 4.550 -0.001 0.000 0.339 223 Y C 0.124 175.973 175.900 -0.085 0.000 1.045 223 Y CA -0.987 57.068 58.100 -0.075 0.000 1.098 223 Y CB 1.971 40.413 38.460 -0.030 0.000 1.296 223 Y HN 0.660 nan 8.280 nan 0.000 0.494 224 N N -0.142 118.636 118.700 0.128 0.000 2.352 224 N HA 0.412 5.152 4.740 -0.001 0.000 0.291 224 N C -1.847 173.701 175.510 0.064 0.000 1.040 224 N CA -0.282 52.800 53.050 0.054 0.000 0.864 224 N CB 1.248 39.749 38.487 0.022 0.000 1.440 224 N HN 0.446 nan 8.380 nan 0.000 0.483 225 S N 3.122 118.842 115.700 0.033 0.000 2.577 225 S HA 0.261 4.731 4.470 -0.001 0.000 0.294 225 S C -0.386 174.236 174.600 0.036 0.000 1.161 225 S CA -0.397 57.825 58.200 0.036 0.000 1.143 225 S CB -0.205 63.003 63.200 0.013 0.000 0.991 225 S HN 0.729 nan 8.310 nan 0.000 0.475 226 K N 2.962 123.386 120.400 0.040 0.000 3.016 226 K HA -0.237 4.083 4.320 -0.001 0.000 0.262 226 K C 0.927 177.548 176.600 0.035 0.000 1.043 226 K CA 0.806 57.117 56.287 0.039 0.000 0.761 226 K CB -1.708 30.821 32.500 0.049 0.000 1.230 226 K HN 1.221 nan 8.250 nan 0.000 0.485 227 G N -1.563 107.252 108.800 0.026 0.000 2.232 227 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.226 227 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.226 227 G C 0.134 175.044 174.900 0.016 0.000 0.996 227 G CA 0.172 45.283 45.100 0.019 0.000 0.626 227 G HN 0.275 nan 8.290 nan 0.000 0.509 228 T N 2.656 117.223 114.554 0.022 0.000 2.767 228 T HA 0.573 4.923 4.350 -0.001 0.000 0.288 228 T C 0.664 175.356 174.700 -0.013 0.000 0.963 228 T CA 0.461 62.569 62.100 0.014 0.000 1.019 228 T CB 1.557 70.450 68.868 0.041 0.000 0.923 228 T HN 0.793 nan 8.240 nan 0.000 0.468 229 T N 1.807 116.348 114.554 -0.023 0.000 2.874 229 T HA 0.794 5.143 4.350 -0.001 0.000 0.281 229 T C -0.174 174.460 174.700 -0.111 0.000 0.994 229 T CA -0.937 61.134 62.100 -0.049 0.000 1.015 229 T CB 0.448 69.291 68.868 -0.041 0.000 1.028 229 T HN 0.706 nan 8.240 nan 0.000 0.523 230 L N -1.488 119.630 121.223 -0.175 0.000 2.794 230 L HA 0.852 5.192 4.340 -0.001 0.000 0.261 230 L C -2.159 174.426 176.870 -0.475 0.000 0.989 230 L CA -1.255 53.373 54.840 -0.353 0.000 0.900 230 L CB 2.122 43.917 42.059 -0.440 0.000 1.473 230 L HN 0.833 nan 8.230 nan 0.000 0.414 231 D N -0.145 119.846 120.400 -0.682 0.000 2.596 231 D HA 0.648 5.287 4.640 -0.001 0.000 0.262 231 D C -1.465 174.264 176.300 -0.952 0.000 1.210 231 D CA -0.383 53.185 54.000 -0.720 0.000 0.873 231 D CB 1.578 42.198 40.800 -0.300 0.000 1.408 231 D HN 0.425 nan 8.370 nan 0.000 0.441 232 F N -0.289 119.522 119.950 -0.232 0.000 2.477 232 F HA 0.527 5.053 4.527 -0.001 0.000 0.335 232 F C -0.311 175.403 175.800 -0.143 0.000 1.130 232 F CA -0.763 57.059 58.000 -0.295 0.000 0.948 232 F CB 1.568 40.174 39.000 -0.656 0.000 1.154 232 F HN 0.087 nan 8.300 nan 0.000 0.439 233 L N 3.549 124.807 121.223 0.057 0.000 2.333 233 L HA 0.885 5.224 4.340 -0.001 0.000 0.269 233 L C -0.874 175.917 176.870 -0.132 0.000 1.010 233 L CA -1.274 53.498 54.840 -0.113 0.000 0.818 233 L CB 2.200 44.098 42.059 -0.269 0.000 1.306 233 L HN 0.237 nan 8.230 nan 0.000 0.430 234 V N 1.272 120.991 119.914 -0.324 0.000 2.577 234 V HA 0.436 4.556 4.120 -0.001 0.000 0.303 234 V C -1.218 174.633 176.094 -0.405 0.000 1.042 234 V CA -0.645 61.436 62.300 -0.365 0.000 0.872 234 V CB 1.710 33.281 31.823 -0.419 0.000 0.998 234 V HN 0.432 nan 8.190 nan 0.000 0.423 235 Y N 1.471 121.702 120.300 -0.116 0.000 2.377 235 Y HA 0.662 5.211 4.550 -0.001 0.000 0.339 235 Y C 0.607 176.589 175.900 0.136 0.000 1.011 235 Y CA -0.407 57.707 58.100 0.024 0.000 1.093 235 Y CB 2.342 40.813 38.460 0.018 0.000 1.201 235 Y HN 0.568 nan 8.280 nan 0.000 0.455 236 S N 2.496 118.401 115.700 0.342 0.000 2.500 236 S HA 0.349 4.818 4.470 -0.001 0.000 0.301 236 S C -0.707 173.978 174.600 0.140 0.000 1.092 236 S CA -1.181 57.153 58.200 0.223 0.000 1.030 236 S CB 1.382 64.607 63.200 0.043 0.000 1.031 236 S HN 0.523 nan 8.310 nan 0.000 0.483 237 K N 2.384 122.689 120.400 -0.158 0.000 2.436 237 K HA 0.194 4.514 4.320 -0.001 0.000 0.275 237 K C 0.530 176.953 176.600 -0.295 0.000 0.999 237 K CA -0.415 55.454 56.287 -0.697 0.000 0.980 237 K CB 0.250 32.358 32.500 -0.654 0.000 0.919 237 K HN 0.500 nan 8.250 nan 0.000 0.484 238 V N 0.000 119.748 119.914 -0.277 0.000 2.409 238 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 238 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 238 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556