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 2cii_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWALN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.747 174.900 -0.254 0.000 0.946 1 G CA 0.000 44.906 45.100 -0.324 0.000 0.502 2 P HA 0.477 nan 4.420 nan 0.000 0.274 2 P C -1.080 175.931 177.300 -0.483 0.000 1.260 2 P CA -0.143 62.810 63.100 -0.245 0.000 0.793 2 P CB 0.875 32.493 31.700 -0.136 0.000 1.048 3 H N -1.494 117.539 119.070 -0.060 0.000 2.961 3 H HA 0.517 5.063 4.556 -0.017 0.000 0.371 3 H C -0.425 174.848 175.328 -0.091 0.000 1.190 3 H CA -0.404 55.583 56.048 -0.102 0.000 1.138 3 H CB 2.210 31.846 29.762 -0.210 0.000 1.816 3 H HN 0.629 nan 8.280 nan 0.000 0.551 4 S N 1.340 117.084 115.700 0.072 0.000 2.588 4 S HA 0.607 5.067 4.470 -0.017 0.000 0.269 4 S C -0.967 173.685 174.600 0.086 0.000 1.157 4 S CA -0.987 57.240 58.200 0.046 0.000 0.824 4 S CB 2.739 65.945 63.200 0.011 0.000 1.126 4 S HN 0.581 nan 8.310 nan 0.000 0.464 5 M N 1.575 121.254 119.600 0.132 0.000 2.457 5 M HA 0.709 5.179 4.480 -0.017 0.000 0.300 5 M C -1.745 174.732 176.300 0.295 0.000 1.141 5 M CA -0.364 55.073 55.300 0.229 0.000 0.901 5 M CB 1.734 34.505 32.600 0.286 0.000 1.687 5 M HN 0.814 nan 8.290 nan 0.000 0.449 6 R N 2.904 123.629 120.500 0.375 0.000 2.668 6 R HA 0.433 4.763 4.340 -0.017 0.000 0.272 6 R C -2.256 174.355 176.300 0.518 0.000 1.019 6 R CA -0.573 55.815 56.100 0.481 0.000 0.894 6 R CB 2.002 32.635 30.300 0.555 0.000 1.228 6 R HN 0.755 nan 8.270 nan 0.000 0.460 7 Y N 1.477 122.082 120.300 0.508 0.000 2.331 7 Y HA 0.457 4.997 4.550 -0.016 0.000 0.334 7 Y C -0.395 175.808 175.900 0.505 0.000 0.960 7 Y CA -0.566 57.812 58.100 0.463 0.000 1.130 7 Y CB 1.393 40.021 38.460 0.280 0.000 1.164 7 Y HN 0.338 nan 8.280 nan 0.000 0.458 8 F N 2.685 122.826 119.950 0.318 0.000 2.332 8 F HA 0.390 4.907 4.527 -0.016 0.000 0.368 8 F C -0.048 175.830 175.800 0.129 0.000 1.110 8 F CA -1.385 56.755 58.000 0.234 0.000 1.087 8 F CB 0.958 40.127 39.000 0.281 0.000 1.235 8 F HN 0.380 nan 8.300 nan 0.000 0.470 9 E N 2.021 122.336 120.200 0.192 0.000 2.151 9 E HA 0.529 4.869 4.350 -0.017 0.000 0.275 9 E C -0.673 175.882 176.600 -0.075 0.000 0.936 9 E CA -0.650 55.743 56.400 -0.013 0.000 0.777 9 E CB 1.791 31.531 29.700 0.067 0.000 1.108 9 E HN 0.362 nan 8.360 nan 0.000 0.401 10 T N 1.393 115.820 114.554 -0.211 0.000 2.863 10 T HA 0.674 5.014 4.350 -0.017 0.000 0.285 10 T C -0.941 173.650 174.700 -0.182 0.000 1.009 10 T CA -0.756 61.285 62.100 -0.099 0.000 0.989 10 T CB 1.587 70.446 68.868 -0.014 0.000 1.004 10 T HN 0.497 nan 8.240 nan 0.000 0.455 11 A N 2.205 125.019 122.820 -0.009 0.000 2.381 11 A HA 0.743 5.053 4.320 -0.017 0.000 0.299 11 A C -1.101 176.586 177.584 0.171 0.000 1.049 11 A CA -0.628 51.466 52.037 0.095 0.000 0.715 11 A CB 1.231 20.363 19.000 0.220 0.000 1.222 11 A HN 0.658 nan 8.150 nan 0.000 0.428 12 V N 2.815 122.806 119.914 0.129 0.000 2.407 12 V HA 0.507 4.617 4.120 -0.017 0.000 0.291 12 V C 0.476 176.636 176.094 0.110 0.000 1.018 12 V CA -0.404 61.963 62.300 0.112 0.000 0.842 12 V CB 1.668 33.525 31.823 0.056 0.000 0.996 12 V HN 1.069 nan 8.190 nan 0.000 0.426 13 S N 6.343 122.120 115.700 0.130 0.000 2.545 13 S HA 0.660 5.120 4.470 -0.017 0.000 0.275 13 S C -0.283 174.349 174.600 0.053 0.000 1.299 13 S CA -0.857 57.410 58.200 0.112 0.000 1.048 13 S CB 1.197 64.495 63.200 0.164 0.000 0.938 13 S HN 0.587 nan 8.310 nan 0.000 0.496 14 R N 1.804 122.330 120.500 0.043 0.000 2.637 14 R HA 0.557 4.887 4.340 -0.017 0.000 0.291 14 R C -3.040 173.271 176.300 0.017 0.000 0.963 14 R CA -2.570 53.539 56.100 0.016 0.000 0.901 14 R CB 0.388 30.698 30.300 0.016 0.000 1.160 14 R HN 0.456 nan 8.270 nan 0.000 0.457 15 P HA 0.093 nan 4.420 nan 0.000 0.268 15 P C 0.830 178.136 177.300 0.010 0.000 1.205 15 P CA 0.725 63.830 63.100 0.008 0.000 0.771 15 P CB 0.597 32.295 31.700 -0.003 0.000 0.858 16 G N 1.622 110.430 108.800 0.014 0.000 2.377 16 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.250 16 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.250 16 G C -0.101 174.807 174.900 0.013 0.000 1.039 16 G CA 0.013 45.120 45.100 0.011 0.000 0.625 16 G HN 0.542 nan 8.290 nan 0.000 0.526 17 L N 1.700 122.932 121.223 0.016 0.000 2.313 17 L HA 0.513 4.843 4.340 -0.017 0.000 0.273 17 L C 0.910 177.796 176.870 0.027 0.000 1.028 17 L CA -0.351 54.501 54.840 0.019 0.000 0.871 17 L CB 1.049 43.119 42.059 0.018 0.000 1.242 17 L HN 0.275 nan 8.230 nan 0.000 0.434 18 E N 2.973 123.187 120.200 0.024 0.000 2.385 18 E HA -0.052 4.288 4.350 -0.017 0.000 0.201 18 E C -0.039 176.581 176.600 0.034 0.000 1.250 18 E CA 0.197 56.613 56.400 0.027 0.000 1.104 18 E CB 0.105 29.814 29.700 0.016 0.000 1.174 18 E HN 0.454 nan 8.360 nan 0.000 0.461 19 E N 2.143 122.368 120.200 0.042 0.000 2.216 19 E HA 0.201 4.541 4.350 -0.017 0.000 0.260 19 E C -2.513 174.130 176.600 0.072 0.000 0.880 19 E CA -2.451 53.981 56.400 0.054 0.000 0.765 19 E CB 1.632 31.360 29.700 0.047 0.000 1.174 19 E HN -0.051 nan 8.360 nan 0.000 0.417 20 P HA 0.176 nan 4.420 nan 0.000 0.274 20 P C -0.714 176.666 177.300 0.132 0.000 1.237 20 P CA -0.466 62.708 63.100 0.124 0.000 0.793 20 P CB 1.032 32.835 31.700 0.172 0.000 0.977 21 R N 1.678 122.249 120.500 0.117 0.000 2.254 21 R HA 0.267 4.597 4.340 -0.017 0.000 0.318 21 R C -1.249 175.142 176.300 0.152 0.000 1.031 21 R CA -0.520 55.644 56.100 0.107 0.000 0.905 21 R CB 0.108 30.439 30.300 0.052 0.000 1.050 21 R HN 0.516 nan 8.270 nan 0.000 0.456 22 Y N 5.948 126.269 120.300 0.034 0.000 2.328 22 Y HA 0.465 5.005 4.550 -0.016 0.000 0.336 22 Y C -1.195 174.726 175.900 0.035 0.000 0.960 22 Y CA -0.921 57.181 58.100 0.003 0.000 1.134 22 Y CB 0.961 39.445 38.460 0.041 0.000 1.166 22 Y HN 0.502 nan 8.280 nan 0.000 0.464 23 I N 5.746 125.982 120.570 -0.556 0.000 2.439 23 I HA 0.309 4.469 4.170 -0.017 0.000 0.285 23 I C -0.680 175.087 176.117 -0.584 0.000 1.021 23 I CA -0.626 60.407 61.300 -0.444 0.000 1.091 23 I CB 1.750 39.626 38.000 -0.207 0.000 1.242 23 I HN 0.564 nan 8.210 nan 0.000 0.439 24 S N 5.907 121.321 115.700 -0.476 0.000 2.502 24 S HA 0.800 5.260 4.470 -0.017 0.000 0.304 24 S C -0.917 173.697 174.600 0.023 0.000 1.097 24 S CA -0.429 57.653 58.200 -0.198 0.000 1.045 24 S CB 1.437 64.597 63.200 -0.067 0.000 1.019 24 S HN 0.309 nan 8.310 nan 0.000 0.481 25 V N 3.343 123.295 119.914 0.064 0.000 2.709 25 V HA 0.792 4.902 4.120 -0.017 0.000 0.308 25 V C 0.620 176.514 176.094 -0.333 0.000 1.062 25 V CA -0.665 61.535 62.300 -0.167 0.000 0.901 25 V CB 1.815 33.466 31.823 -0.287 0.000 1.003 25 V HN 0.990 nan 8.190 nan 0.000 0.425 26 G N 2.323 110.658 108.800 -0.776 0.000 2.416 26 G HA2 0.725 4.675 3.960 -0.017 0.000 0.329 26 G HA3 0.725 4.675 3.960 -0.017 0.000 0.329 26 G C -1.785 172.629 174.900 -0.811 0.000 1.173 26 G CA -0.345 44.108 45.100 -1.078 0.000 0.929 26 G HN 0.465 nan 8.290 nan 0.000 0.475 27 Y N -0.071 120.230 120.300 0.002 0.000 2.545 27 Y HA 0.632 5.171 4.550 -0.017 0.000 0.348 27 Y C -0.175 175.923 175.900 0.331 0.000 1.002 27 Y CA -1.105 57.142 58.100 0.244 0.000 1.039 27 Y CB 2.652 41.124 38.460 0.020 0.000 1.271 27 Y HN 0.385 nan 8.280 nan 0.000 0.467 28 V N 1.387 121.558 119.914 0.429 0.000 2.588 28 V HA 0.259 4.369 4.120 -0.017 0.000 0.304 28 V C -0.728 175.491 176.094 0.209 0.000 1.042 28 V CA -1.172 61.236 62.300 0.180 0.000 0.877 28 V CB 1.604 33.413 31.823 -0.022 0.000 0.996 28 V HN 0.896 nan 8.190 nan 0.000 0.425 29 D N 3.738 124.224 120.400 0.144 0.000 2.845 29 D HA -0.218 4.412 4.640 -0.017 0.000 0.229 29 D C 0.811 177.194 176.300 0.138 0.000 1.170 29 D CA 1.475 55.553 54.000 0.130 0.000 0.717 29 D CB -0.787 40.120 40.800 0.177 0.000 1.073 29 D HN 0.798 nan 8.370 nan 0.000 0.424 30 N N -2.305 116.488 118.700 0.155 0.000 2.901 30 N HA -0.199 4.531 4.740 -0.017 0.000 0.248 30 N C -0.243 175.464 175.510 0.328 0.000 1.044 30 N CA 0.936 54.060 53.050 0.123 0.000 0.847 30 N CB -0.417 38.059 38.487 -0.018 0.000 1.127 30 N HN 0.328 nan 8.380 nan 0.000 0.562 31 K N 2.062 122.718 120.400 0.428 0.000 2.206 31 K HA 0.236 4.546 4.320 -0.017 0.000 0.264 31 K C -0.182 176.659 176.600 0.401 0.000 0.967 31 K CA -0.200 56.352 56.287 0.442 0.000 0.844 31 K CB 1.229 33.996 32.500 0.444 0.000 1.099 31 K HN 0.158 nan 8.250 nan 0.000 0.441 32 E N 3.829 124.143 120.200 0.190 0.000 2.324 32 E HA -0.001 4.339 4.350 -0.017 0.000 0.271 32 E C -0.062 176.494 176.600 -0.073 0.000 1.028 32 E CA 0.070 56.355 56.400 -0.192 0.000 0.890 32 E CB 0.261 29.769 29.700 -0.320 0.000 1.004 32 E HN 0.553 nan 8.360 nan 0.000 0.431 33 F N 3.230 122.990 119.950 -0.318 0.000 2.831 33 F HA 0.252 4.769 4.527 -0.017 0.000 0.334 33 F C -0.579 175.029 175.800 -0.320 0.000 1.071 33 F CA -0.455 57.292 58.000 -0.422 0.000 1.172 33 F CB 0.532 39.172 39.000 -0.601 0.000 1.054 33 F HN 0.124 nan 8.300 nan 0.000 0.572 34 V N -0.428 118.882 119.914 -1.008 0.000 3.048 34 V HA 0.741 4.851 4.120 -0.017 0.000 0.303 34 V C -1.073 174.855 176.094 -0.277 0.000 1.214 34 V CA -1.095 60.884 62.300 -0.536 0.000 0.984 34 V CB 1.886 33.313 31.823 -0.659 0.000 1.054 34 V HN 0.484 nan 8.190 nan 0.000 0.430 35 R N 2.427 122.992 120.500 0.107 0.000 2.643 35 R HA 0.742 5.072 4.340 -0.017 0.000 0.269 35 R C -2.652 173.689 176.300 0.069 0.000 1.037 35 R CA -0.553 55.593 56.100 0.077 0.000 0.894 35 R CB 2.445 32.677 30.300 -0.114 0.000 1.238 35 R HN 0.960 nan 8.270 nan 0.000 0.459 36 F N 3.060 122.793 119.950 -0.362 0.000 2.574 36 F HA 0.461 4.978 4.527 -0.017 0.000 0.313 36 F C -1.647 173.948 175.800 -0.342 0.000 1.130 36 F CA -0.613 57.065 58.000 -0.538 0.000 0.936 36 F CB 1.988 40.264 39.000 -1.205 0.000 1.219 36 F HN 0.471 nan 8.300 nan 0.000 0.445 37 D N 2.979 122.950 120.400 -0.716 0.000 2.696 37 D HA 0.170 4.800 4.640 -0.017 0.000 0.251 37 D C 0.317 176.291 176.300 -0.543 0.000 1.188 37 D CA -0.024 53.724 54.000 -0.420 0.000 0.876 37 D CB 2.310 42.937 40.800 -0.288 0.000 1.334 37 D HN 0.598 nan 8.370 nan 0.000 0.540 38 S N 2.138 117.735 115.700 -0.172 0.000 2.555 38 S HA -0.087 4.373 4.470 -0.017 0.000 0.230 38 S C 0.754 175.302 174.600 -0.087 0.000 0.978 38 S CA 0.500 58.666 58.200 -0.057 0.000 0.934 38 S CB 0.165 63.495 63.200 0.215 0.000 0.766 38 S HN 0.320 nan 8.310 nan 0.000 0.533 39 D N 1.786 122.120 120.400 -0.110 0.000 2.325 39 D HA 0.497 5.127 4.640 -0.017 0.000 0.225 39 D C 0.758 176.988 176.300 -0.118 0.000 1.096 39 D CA 0.171 54.120 54.000 -0.085 0.000 0.844 39 D CB 0.429 41.191 40.800 -0.063 0.000 0.925 39 D HN 0.585 nan 8.370 nan 0.000 0.513 40 A N 0.820 123.530 122.820 -0.184 0.000 2.280 40 A HA 0.218 4.528 4.320 -0.017 0.000 0.268 40 A C 1.675 179.176 177.584 -0.139 0.000 1.111 40 A CA -0.385 51.540 52.037 -0.186 0.000 0.814 40 A CB 0.447 19.281 19.000 -0.276 0.000 1.093 40 A HN 0.159 nan 8.150 nan 0.000 0.498 41 E N 0.730 120.857 120.200 -0.121 0.000 2.019 41 E HA -0.218 4.122 4.350 -0.017 0.000 0.208 41 E C -0.465 176.086 176.600 -0.082 0.000 1.030 41 E CA 1.457 57.803 56.400 -0.089 0.000 0.856 41 E CB -0.428 29.221 29.700 -0.085 0.000 0.781 41 E HN 0.600 nan 8.360 nan 0.000 0.471 42 N N 2.371 121.014 118.700 -0.095 0.000 2.664 42 N HA 0.257 4.987 4.740 -0.017 0.000 0.257 42 N C -2.650 172.791 175.510 -0.116 0.000 1.108 42 N CA -1.286 51.721 53.050 -0.071 0.000 0.822 42 N CB 1.711 40.173 38.487 -0.043 0.000 1.199 42 N HN 0.109 nan 8.380 nan 0.000 0.529 43 P HA -0.091 nan 4.420 nan 0.000 0.259 43 P C -0.395 176.810 177.300 -0.159 0.000 1.163 43 P CA 0.663 63.534 63.100 -0.381 0.000 0.760 43 P CB 0.362 31.872 31.700 -0.317 0.000 0.762 44 R N 1.373 121.714 120.500 -0.265 0.000 2.728 44 R HA 0.370 4.700 4.340 -0.017 0.000 0.259 44 R C -1.199 175.209 176.300 0.180 0.000 1.057 44 R CA -0.997 55.200 56.100 0.162 0.000 0.908 44 R CB 0.140 30.498 30.300 0.096 0.000 1.259 44 R HN 0.141 nan 8.270 nan 0.000 0.472 45 Y N 1.407 121.970 120.300 0.437 0.000 2.497 45 Y HA 0.118 4.658 4.550 -0.017 0.000 0.334 45 Y C 0.466 176.431 175.900 0.108 0.000 1.199 45 Y CA 0.826 59.136 58.100 0.350 0.000 1.425 45 Y CB 0.886 39.605 38.460 0.431 0.000 1.291 45 Y HN 0.401 nan 8.280 nan 0.000 0.562 46 E N 4.665 124.966 120.200 0.169 0.000 2.288 46 E HA 0.321 4.661 4.350 -0.017 0.000 0.268 46 E C -2.704 173.810 176.600 -0.144 0.000 0.885 46 E CA -2.354 53.940 56.400 -0.177 0.000 0.767 46 E CB 1.823 31.413 29.700 -0.183 0.000 1.220 46 E HN 0.298 nan 8.360 nan 0.000 0.427 47 P HA 0.133 nan 4.420 nan 0.000 0.267 47 P C 0.401 177.606 177.300 -0.158 0.000 1.205 47 P CA -0.059 62.970 63.100 -0.118 0.000 0.765 47 P CB 0.747 32.359 31.700 -0.147 0.000 0.828 48 R N 1.909 122.299 120.500 -0.183 0.000 2.316 48 R HA 0.378 4.708 4.340 -0.017 0.000 0.201 48 R C 0.519 176.702 176.300 -0.196 0.000 0.888 48 R CA 0.133 56.119 56.100 -0.190 0.000 1.041 48 R CB -0.090 30.074 30.300 -0.226 0.000 1.115 48 R HN 0.447 nan 8.270 nan 0.000 0.559 49 A N 2.014 124.650 122.820 -0.306 0.000 2.355 49 A HA 0.573 4.883 4.320 -0.017 0.000 0.324 49 A C -1.871 175.449 177.584 -0.439 0.000 1.117 49 A CA -1.570 50.222 52.037 -0.408 0.000 0.785 49 A CB 1.615 20.187 19.000 -0.712 0.000 1.254 49 A HN -0.145 nan 8.150 nan 0.000 0.453 50 P HA -0.185 nan 4.420 nan 0.000 0.215 50 P C 1.271 178.540 177.300 -0.051 0.000 1.157 50 P CA 1.749 64.796 63.100 -0.088 0.000 0.874 50 P CB -0.292 31.431 31.700 0.037 0.000 0.790 51 W N -1.391 119.958 121.300 0.082 0.000 2.747 51 W HA 0.026 4.675 4.660 -0.018 0.000 0.244 51 W C 0.958 177.551 176.519 0.124 0.000 1.270 51 W CA 0.119 57.518 57.345 0.089 0.000 1.333 51 W CB -1.545 27.958 29.460 0.072 0.000 1.139 51 W HN -0.078 nan 8.180 nan 0.000 0.662 52 M N 1.005 120.508 119.600 -0.162 0.000 2.509 52 M HA 0.032 4.502 4.480 -0.017 0.000 0.250 52 M C 1.731 178.170 176.300 0.231 0.000 1.132 52 M CA 0.542 55.848 55.300 0.009 0.000 1.080 52 M CB -0.658 31.896 32.600 -0.077 0.000 1.408 52 M HN 0.106 nan 8.290 nan 0.000 0.484 53 E N 0.592 120.882 120.200 0.151 0.000 2.153 53 E HA -0.220 4.120 4.350 -0.017 0.000 0.194 53 E C 1.443 178.176 176.600 0.222 0.000 0.988 53 E CA 1.011 57.519 56.400 0.180 0.000 0.811 53 E CB -0.147 29.604 29.700 0.085 0.000 0.746 53 E HN 0.656 nan 8.360 nan 0.000 0.466 54 Q N 0.984 120.895 119.800 0.185 0.000 2.541 54 Q HA -0.029 4.301 4.340 -0.017 0.000 0.215 54 Q C 0.054 176.146 176.000 0.153 0.000 0.977 54 Q CA 0.484 56.382 55.803 0.157 0.000 0.934 54 Q CB 0.011 28.830 28.738 0.136 0.000 0.988 54 Q HN 0.073 nan 8.270 nan 0.000 0.521 55 E N 1.588 121.898 120.200 0.183 0.000 2.316 55 E HA 0.217 4.557 4.350 -0.017 0.000 0.275 55 E C 0.325 177.095 176.600 0.283 0.000 1.029 55 E CA 0.030 56.460 56.400 0.051 0.000 0.871 55 E CB 0.983 30.408 29.700 -0.457 0.000 1.022 55 E HN 0.283 nan 8.360 nan 0.000 0.418 56 G N 3.254 112.168 108.800 0.189 0.000 2.616 56 G HA2 0.159 4.109 3.960 -0.017 0.000 0.268 56 G HA3 0.159 4.109 3.960 -0.017 0.000 0.268 56 G C -1.573 173.539 174.900 0.354 0.000 1.213 56 G CA -0.996 44.257 45.100 0.255 0.000 0.926 56 G HN 0.285 nan 8.290 nan 0.000 0.523 57 P HA -0.122 nan 4.420 nan 0.000 0.216 57 P C 1.557 179.027 177.300 0.283 0.000 1.153 57 P CA 1.471 64.795 63.100 0.373 0.000 0.858 57 P CB 0.215 32.053 31.700 0.231 0.000 0.789 58 E N -1.480 118.835 120.200 0.192 0.000 2.085 58 E HA -0.263 4.077 4.350 -0.017 0.000 0.194 58 E C 1.968 178.624 176.600 0.094 0.000 0.994 58 E CA 0.942 57.423 56.400 0.136 0.000 0.801 58 E CB -0.584 29.189 29.700 0.121 0.000 0.743 58 E HN 0.192 nan 8.360 nan 0.000 0.453 59 Y N -0.264 119.998 120.300 -0.064 0.000 2.128 59 Y HA -0.254 4.286 4.550 -0.017 0.000 0.284 59 Y C 1.630 177.339 175.900 -0.318 0.000 1.154 59 Y CA 2.257 60.203 58.100 -0.257 0.000 1.149 59 Y CB -0.608 37.544 38.460 -0.515 0.000 0.976 59 Y HN 0.140 nan 8.280 nan 0.000 0.505 60 W N 0.688 122.059 121.300 0.118 0.000 2.354 60 W HA -0.158 4.491 4.660 -0.017 0.000 0.315 60 W C 2.627 179.146 176.519 -0.000 0.000 1.206 60 W CA 1.243 58.615 57.345 0.045 0.000 1.290 60 W CB -0.701 28.857 29.460 0.163 0.000 1.152 60 W HN 0.044 nan 8.180 nan 0.000 0.489 61 E N 1.354 121.694 120.200 0.233 0.000 2.049 61 E HA -0.246 4.094 4.350 -0.017 0.000 0.198 61 E C 2.053 178.685 176.600 0.054 0.000 1.007 61 E CA 1.696 58.184 56.400 0.146 0.000 0.809 61 E CB -0.341 29.434 29.700 0.125 0.000 0.749 61 E HN 0.311 nan 8.360 nan 0.000 0.450 62 R N 0.030 120.514 120.500 -0.026 0.000 2.083 62 R HA -0.130 4.199 4.340 -0.017 0.000 0.237 62 R C 2.417 178.636 176.300 -0.134 0.000 1.137 62 R CA 1.439 57.492 56.100 -0.077 0.000 0.951 62 R CB -0.228 30.014 30.300 -0.098 0.000 0.851 62 R HN 0.181 nan 8.270 nan 0.000 0.434 63 E N 0.033 120.072 120.200 -0.268 0.000 2.058 63 E HA -0.146 4.194 4.350 -0.017 0.000 0.194 63 E C 2.047 178.703 176.600 0.094 0.000 0.997 63 E CA 1.573 57.814 56.400 -0.265 0.000 0.801 63 E CB -0.402 28.952 29.700 -0.577 0.000 0.746 63 E HN 0.284 nan 8.360 nan 0.000 0.450 64 T N 1.206 115.885 114.554 0.207 0.000 2.833 64 T HA -0.175 4.165 4.350 -0.017 0.000 0.269 64 T C 1.878 176.600 174.700 0.037 0.000 1.054 64 T CA 1.480 63.718 62.100 0.229 0.000 1.135 64 T CB -0.097 68.949 68.868 0.297 0.000 0.869 64 T HN 0.046 nan 8.240 nan 0.000 0.466 65 Q N 1.211 121.023 119.800 0.020 0.000 2.079 65 Q HA -0.019 4.311 4.340 -0.017 0.000 0.200 65 Q C 2.143 178.098 176.000 -0.075 0.000 0.974 65 Q CA 1.536 57.327 55.803 -0.019 0.000 0.840 65 Q CB -0.090 28.642 28.738 -0.010 0.000 0.898 65 Q HN 0.447 nan 8.270 nan 0.000 0.430 66 K N -0.445 119.904 120.400 -0.086 0.000 2.063 66 K HA -0.122 4.188 4.320 -0.017 0.000 0.208 66 K C 2.067 178.564 176.600 -0.173 0.000 1.048 66 K CA 1.159 57.376 56.287 -0.117 0.000 0.928 66 K CB -0.331 32.093 32.500 -0.128 0.000 0.713 66 K HN 0.244 nan 8.250 nan 0.000 0.442 67 A N 2.224 124.897 122.820 -0.245 0.000 1.883 67 A HA -0.229 4.081 4.320 -0.017 0.000 0.217 67 A C 1.951 179.199 177.584 -0.560 0.000 1.186 67 A CA 1.706 53.391 52.037 -0.586 0.000 0.624 67 A CB -0.398 17.681 19.000 -1.534 0.000 0.822 67 A HN 0.223 nan 8.150 nan 0.000 0.444 68 K N -0.917 119.279 120.400 -0.340 0.000 2.152 68 K HA -0.120 4.190 4.320 -0.017 0.000 0.206 68 K C 2.035 178.547 176.600 -0.147 0.000 1.048 68 K CA 1.019 57.206 56.287 -0.168 0.000 0.933 68 K CB -0.383 32.086 32.500 -0.052 0.000 0.721 68 K HN 0.509 nan 8.250 nan 0.000 0.447 69 G N 0.803 109.516 108.800 -0.144 0.000 2.403 69 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.216 69 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.216 69 G C 1.402 176.268 174.900 -0.056 0.000 1.154 69 G CA 0.217 45.268 45.100 -0.081 0.000 0.784 69 G HN 0.152 nan 8.290 nan 0.000 0.538 70 Q N 0.499 120.198 119.800 -0.167 0.000 2.119 70 Q HA -0.033 4.297 4.340 -0.017 0.000 0.201 70 Q C 2.360 178.276 176.000 -0.140 0.000 0.972 70 Q CA 0.956 56.703 55.803 -0.094 0.000 0.847 70 Q CB -0.275 28.313 28.738 -0.250 0.000 0.903 70 Q HN 0.635 nan 8.270 nan 0.000 0.433 71 E N 0.625 120.546 120.200 -0.465 0.000 2.070 71 E HA -0.231 4.109 4.350 -0.017 0.000 0.197 71 E C 2.027 178.646 176.600 0.031 0.000 1.004 71 E CA 1.181 57.431 56.400 -0.250 0.000 0.805 71 E CB 0.000 29.615 29.700 -0.142 0.000 0.744 71 E HN 0.263 nan 8.360 nan 0.000 0.451 72 Q N 0.419 120.235 119.800 0.026 0.000 1.993 72 Q HA -0.217 4.113 4.340 -0.017 0.000 0.202 72 Q C 1.991 178.049 176.000 0.096 0.000 0.984 72 Q CA 1.618 57.452 55.803 0.052 0.000 0.837 72 Q CB -0.624 28.131 28.738 0.028 0.000 0.902 72 Q HN 0.430 nan 8.270 nan 0.000 0.423 73 W N 0.369 121.650 121.300 -0.031 0.000 2.305 73 W HA -0.255 4.395 4.660 -0.017 0.000 0.308 73 W C 1.904 178.365 176.519 -0.096 0.000 1.226 73 W CA 2.213 59.518 57.345 -0.066 0.000 1.253 73 W CB -0.566 28.849 29.460 -0.074 0.000 1.146 73 W HN 0.210 nan 8.180 nan 0.000 0.507 74 F N -0.336 119.802 119.950 0.313 0.000 2.325 74 F HA -0.005 4.512 4.527 -0.016 0.000 0.299 74 F C 2.643 178.468 175.800 0.041 0.000 1.090 74 F CA 1.708 59.855 58.000 0.245 0.000 1.392 74 F CB -0.757 38.459 39.000 0.359 0.000 1.053 74 F HN -0.214 nan 8.300 nan 0.000 0.521 75 R N 0.566 121.158 120.500 0.153 0.000 2.066 75 R HA -0.131 4.199 4.340 -0.017 0.000 0.232 75 R C 2.260 178.520 176.300 -0.067 0.000 1.131 75 R CA 1.964 58.099 56.100 0.058 0.000 0.955 75 R CB -0.390 29.934 30.300 0.040 0.000 0.851 75 R HN 0.288 nan 8.270 nan 0.000 0.432 76 V N -2.057 117.758 119.914 -0.165 0.000 2.323 76 V HA -0.105 4.005 4.120 -0.017 0.000 0.244 76 V C 2.075 177.940 176.094 -0.381 0.000 1.041 76 V CA 1.893 64.037 62.300 -0.260 0.000 1.025 76 V CB -0.743 30.907 31.823 -0.288 0.000 0.656 76 V HN 0.167 nan 8.190 nan 0.000 0.451 77 S N 1.036 116.400 115.700 -0.560 0.000 2.365 77 S HA -0.131 4.329 4.470 -0.017 0.000 0.225 77 S C 1.948 176.279 174.600 -0.448 0.000 1.039 77 S CA 1.959 59.768 58.200 -0.651 0.000 1.033 77 S CB -0.580 62.032 63.200 -0.980 0.000 0.887 77 S HN 0.433 nan 8.310 nan 0.000 0.447 78 L N 1.762 122.834 121.223 -0.252 0.000 1.989 78 L HA -0.073 4.257 4.340 -0.017 0.000 0.211 78 L C 2.514 179.245 176.870 -0.231 0.000 1.071 78 L CA 1.707 56.458 54.840 -0.149 0.000 0.749 78 L CB -1.299 40.788 42.059 0.046 0.000 0.890 78 L HN 0.308 nan 8.230 nan 0.000 0.431 79 R N -0.369 120.008 120.500 -0.205 0.000 2.103 79 R HA -0.197 4.133 4.340 -0.017 0.000 0.242 79 R C 1.987 178.080 176.300 -0.345 0.000 1.142 79 R CA 1.791 57.763 56.100 -0.213 0.000 0.960 79 R CB -0.050 30.148 30.300 -0.169 0.000 0.858 79 R HN 0.441 nan 8.270 nan 0.000 0.439 80 N N 0.529 118.945 118.700 -0.472 0.000 2.142 80 N HA -0.147 4.583 4.740 -0.017 0.000 0.186 80 N C 1.666 176.503 175.510 -1.122 0.000 1.023 80 N CA 0.874 53.467 53.050 -0.761 0.000 0.852 80 N CB -0.332 37.707 38.487 -0.747 0.000 0.998 80 N HN 0.126 nan 8.380 nan 0.000 0.424 81 L N 0.932 121.644 121.223 -0.852 0.000 2.012 81 L HA -0.073 4.257 4.340 -0.017 0.000 0.210 81 L C 2.192 178.790 176.870 -0.453 0.000 1.073 81 L CA 0.944 55.337 54.840 -0.745 0.000 0.748 81 L CB -1.240 40.235 42.059 -0.974 0.000 0.891 81 L HN 0.131 nan 8.230 nan 0.000 0.431 82 L N -0.442 120.549 121.223 -0.386 0.000 2.051 82 L HA -0.189 4.141 4.340 -0.017 0.000 0.214 82 L C 2.247 179.026 176.870 -0.153 0.000 1.076 82 L CA 2.237 56.941 54.840 -0.226 0.000 0.758 82 L CB -1.243 40.708 42.059 -0.179 0.000 0.890 82 L HN 0.310 nan 8.230 nan 0.000 0.433 83 G N -2.221 106.425 108.800 -0.258 0.000 2.424 83 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.214 83 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.214 83 G C 1.321 176.172 174.900 -0.082 0.000 1.202 83 G CA 0.689 45.683 45.100 -0.177 0.000 0.793 83 G HN 0.395 nan 8.290 nan 0.000 0.534 84 Y N 0.277 120.443 120.300 -0.224 0.000 2.172 84 Y HA -0.187 4.353 4.550 -0.017 0.000 0.280 84 Y C 2.110 177.768 175.900 -0.403 0.000 1.209 84 Y CA 0.527 58.411 58.100 -0.360 0.000 1.171 84 Y CB -1.039 37.096 38.460 -0.541 0.000 0.965 84 Y HN 0.335 nan 8.280 nan 0.000 0.520 85 Y N 0.086 120.436 120.300 0.084 0.000 2.532 85 Y HA 0.159 4.699 4.550 -0.017 0.000 0.283 85 Y C 0.491 176.412 175.900 0.035 0.000 1.181 85 Y CA -0.667 57.474 58.100 0.069 0.000 1.256 85 Y CB -0.712 37.808 38.460 0.100 0.000 1.112 85 Y HN 0.116 nan 8.280 nan 0.000 0.521 86 N N 1.144 119.908 118.700 0.106 0.000 2.716 86 N HA -0.245 4.485 4.740 -0.017 0.000 0.250 86 N C -0.543 175.013 175.510 0.077 0.000 1.033 86 N CA 0.837 53.928 53.050 0.068 0.000 0.727 86 N CB -1.170 37.354 38.487 0.062 0.000 0.950 86 N HN 0.572 nan 8.380 nan 0.000 0.541 87 Q N -0.234 119.610 119.800 0.073 0.000 2.312 87 Q HA 0.402 4.732 4.340 -0.017 0.000 0.236 87 Q C 0.862 176.893 176.000 0.052 0.000 0.965 87 Q CA -0.410 55.431 55.803 0.064 0.000 0.894 87 Q CB 0.931 29.673 28.738 0.007 0.000 1.225 87 Q HN 0.200 nan 8.270 nan 0.000 0.478 88 S N 0.212 115.959 115.700 0.078 0.000 2.136 88 S HA 0.453 4.913 4.470 -0.017 0.000 0.205 88 S C -0.114 174.531 174.600 0.075 0.000 1.346 88 S CA -0.275 57.965 58.200 0.068 0.000 1.084 88 S CB 0.061 63.303 63.200 0.069 0.000 0.767 88 S HN 0.758 nan 8.310 nan 0.000 0.423 89 A N -1.164 121.700 122.820 0.074 0.000 2.556 89 A HA 0.690 5.000 4.320 -0.017 0.000 0.294 89 A C 0.222 177.846 177.584 0.068 0.000 1.091 89 A CA -0.238 51.841 52.037 0.070 0.000 0.704 89 A CB 0.620 19.643 19.000 0.039 0.000 1.300 89 A HN 1.952 nan 8.150 nan 0.000 0.406 90 G N -0.286 108.551 108.800 0.062 0.000 2.381 90 G HA2 0.368 4.318 3.960 -0.017 0.000 0.281 90 G HA3 0.368 4.318 3.960 -0.017 0.000 0.281 90 G C 0.555 175.470 174.900 0.025 0.000 0.984 90 G CA 0.806 45.928 45.100 0.037 0.000 1.339 90 G HN 2.263 nan 8.290 nan 0.000 0.485 91 G N -1.347 107.460 108.800 0.012 0.000 2.749 91 G HA2 0.846 4.796 3.960 -0.017 0.000 0.300 91 G HA3 0.846 4.796 3.960 -0.017 0.000 0.300 91 G C -0.823 173.939 174.900 -0.229 0.000 1.352 91 G CA 0.408 45.451 45.100 -0.095 0.000 0.789 91 G HN 1.258 nan 8.290 nan 0.000 0.509 92 S N -0.487 114.940 115.700 -0.455 0.000 2.605 92 S HA 0.681 5.141 4.470 -0.017 0.000 0.308 92 S C -1.188 173.025 174.600 -0.645 0.000 1.113 92 S CA -0.726 57.246 58.200 -0.381 0.000 1.049 92 S CB 0.408 63.497 63.200 -0.185 0.000 1.001 92 S HN 0.545 nan 8.310 nan 0.000 0.480 93 H N 1.627 120.721 119.070 0.041 0.000 2.797 93 H HA 0.526 5.072 4.556 -0.017 0.000 0.372 93 H C -0.729 174.638 175.328 0.064 0.000 1.168 93 H CA -0.622 55.440 56.048 0.023 0.000 1.163 93 H CB 1.904 31.762 29.762 0.160 0.000 1.778 93 H HN 0.452 nan 8.280 nan 0.000 0.551 94 T N 2.376 116.998 114.554 0.114 0.000 2.841 94 T HA 0.343 4.683 4.350 -0.017 0.000 0.285 94 T C -0.609 174.261 174.700 0.283 0.000 0.991 94 T CA -0.627 61.564 62.100 0.152 0.000 0.966 94 T CB 1.380 70.283 68.868 0.058 0.000 0.962 94 T HN 0.194 nan 8.240 nan 0.000 0.438 95 L N 3.358 124.826 121.223 0.409 0.000 2.362 95 L HA 0.628 4.958 4.340 -0.017 0.000 0.275 95 L C -0.882 176.314 176.870 0.543 0.000 0.998 95 L CA -0.195 54.973 54.840 0.547 0.000 0.820 95 L CB 1.772 44.204 42.059 0.621 0.000 1.270 95 L HN 0.655 nan 8.230 nan 0.000 0.415 96 Q N 3.299 123.400 119.800 0.501 0.000 2.397 96 Q HA 0.577 4.907 4.340 -0.017 0.000 0.275 96 Q C -1.654 174.579 176.000 0.389 0.000 1.090 96 Q CA -0.686 55.351 55.803 0.390 0.000 0.809 96 Q CB 2.924 31.795 28.738 0.222 0.000 1.362 96 Q HN 0.669 nan 8.270 nan 0.000 0.431 97 Q N 2.022 121.972 119.800 0.250 0.000 2.389 97 Q HA 0.630 4.960 4.340 -0.017 0.000 0.277 97 Q C -1.715 174.189 176.000 -0.159 0.000 1.082 97 Q CA -0.518 55.239 55.803 -0.076 0.000 0.810 97 Q CB 1.978 30.704 28.738 -0.020 0.000 1.374 97 Q HN 0.630 nan 8.270 nan 0.000 0.422 98 M N 2.450 121.873 119.600 -0.295 0.000 2.326 98 M HA 0.462 4.932 4.480 -0.017 0.000 0.306 98 M C -1.183 175.069 176.300 -0.081 0.000 1.054 98 M CA -0.623 54.523 55.300 -0.256 0.000 0.922 98 M CB 2.359 34.809 32.600 -0.250 0.000 1.632 98 M HN 0.788 nan 8.290 nan 0.000 0.436 99 S N 1.657 117.423 115.700 0.109 0.000 2.556 99 S HA 1.043 5.503 4.470 -0.017 0.000 0.271 99 S C -0.610 174.216 174.600 0.377 0.000 1.135 99 S CA -0.225 58.106 58.200 0.218 0.000 0.858 99 S CB 2.642 65.933 63.200 0.152 0.000 1.114 99 S HN 1.143 nan 8.310 nan 0.000 0.468 100 G N -0.300 108.732 108.800 0.387 0.000 2.333 100 G HA2 0.500 4.450 3.960 -0.017 0.000 0.288 100 G HA3 0.500 4.450 3.960 -0.017 0.000 0.288 100 G C -0.916 174.128 174.900 0.241 0.000 1.286 100 G CA -0.015 45.294 45.100 0.348 0.000 0.865 100 G HN 2.177 nan 8.290 nan 0.000 0.506 101 c N -0.989 117.704 118.600 0.155 0.000 3.239 101 c HA 0.905 5.465 4.570 -0.017 0.000 0.317 101 c C -1.477 172.638 174.090 0.041 0.000 1.310 101 c CA -1.183 55.195 56.329 0.082 0.000 1.371 101 c CB 1.618 44.141 42.510 0.021 0.000 1.714 101 c HN 0.850 nan 8.230 nan 0.000 0.473 102 D N 0.852 121.264 120.400 0.021 0.000 2.419 102 D HA 0.829 5.459 4.640 -0.017 0.000 0.234 102 D C -0.740 175.567 176.300 0.013 0.000 1.014 102 D CA -0.207 53.796 54.000 0.004 0.000 0.919 102 D CB 1.914 42.704 40.800 -0.016 0.000 1.366 102 D HN 0.683 nan 8.370 nan 0.000 0.490 103 L N 0.110 121.346 121.223 0.022 0.000 2.393 103 L HA 0.641 4.971 4.340 -0.017 0.000 0.260 103 L C 0.886 177.799 176.870 0.072 0.000 1.002 103 L CA -1.074 53.800 54.840 0.057 0.000 0.818 103 L CB 2.194 44.287 42.059 0.056 0.000 1.369 103 L HN 0.393 nan 8.230 nan 0.000 0.412 104 G N -0.354 108.506 108.800 0.100 0.000 2.535 104 G HA2 0.230 4.180 3.960 -0.017 0.000 0.282 104 G HA3 0.230 4.180 3.960 -0.017 0.000 0.282 104 G C 1.019 176.019 174.900 0.167 0.000 1.350 104 G CA 0.305 45.456 45.100 0.085 0.000 1.039 104 G HN 0.752 nan 8.290 nan 0.000 0.509 105 S N -0.637 115.139 115.700 0.126 0.000 2.419 105 S HA -0.186 4.274 4.470 -0.017 0.000 0.235 105 S C 1.634 176.405 174.600 0.284 0.000 1.019 105 S CA 2.030 60.343 58.200 0.189 0.000 0.982 105 S CB -0.362 62.890 63.200 0.086 0.000 0.789 105 S HN 0.650 nan 8.310 nan 0.000 0.490 106 D N -1.426 119.099 120.400 0.208 0.000 2.363 106 D HA -0.100 4.530 4.640 -0.017 0.000 0.220 106 D C 0.222 176.711 176.300 0.315 0.000 0.994 106 D CA 0.211 54.307 54.000 0.160 0.000 0.890 106 D CB -0.803 40.049 40.800 0.088 0.000 0.906 106 D HN 0.547 nan 8.370 nan 0.000 0.530 107 W N 0.236 121.586 121.300 0.083 0.000 2.046 107 W HA -0.219 4.430 4.660 -0.017 0.000 0.263 107 W C 0.089 176.704 176.519 0.160 0.000 1.048 107 W CA -0.457 56.962 57.345 0.124 0.000 0.474 107 W CB -2.101 27.378 29.460 0.032 0.000 2.069 107 W HN 0.021 nan 8.180 nan 0.000 1.264 108 R N 0.313 120.982 120.500 0.282 0.000 2.546 108 R HA 0.496 4.826 4.340 -0.017 0.000 0.266 108 R C 0.240 176.612 176.300 0.119 0.000 1.086 108 R CA -1.221 54.987 56.100 0.181 0.000 1.160 108 R CB 0.484 30.856 30.300 0.119 0.000 1.138 108 R HN -0.105 nan 8.270 nan 0.000 0.567 109 L N 1.707 122.973 121.223 0.072 0.000 2.410 109 L HA 0.047 4.377 4.340 -0.017 0.000 0.273 109 L C 0.513 177.405 176.870 0.036 0.000 1.152 109 L CA 0.773 55.636 54.840 0.038 0.000 0.855 109 L CB 0.549 42.616 42.059 0.014 0.000 1.129 109 L HN 0.616 nan 8.230 nan 0.000 0.463 110 L N 3.806 125.047 121.223 0.031 0.000 2.500 110 L HA 0.367 4.697 4.340 -0.017 0.000 0.219 110 L C 0.542 177.428 176.870 0.026 0.000 1.057 110 L CA -0.051 54.805 54.840 0.026 0.000 0.854 110 L CB 0.223 42.294 42.059 0.020 0.000 1.078 110 L HN 0.696 nan 8.230 nan 0.000 0.480 111 R N -0.922 119.598 120.500 0.033 0.000 2.644 111 R HA 0.378 4.708 4.340 -0.017 0.000 0.257 111 R C -1.108 175.237 176.300 0.075 0.000 1.082 111 R CA -0.348 55.784 56.100 0.052 0.000 0.927 111 R CB 1.329 31.671 30.300 0.070 0.000 1.258 111 R HN 0.004 nan 8.270 nan 0.000 0.459 112 G N 1.748 110.592 108.800 0.075 0.000 2.425 112 G HA2 0.458 4.408 3.960 -0.017 0.000 0.302 112 G HA3 0.458 4.408 3.960 -0.017 0.000 0.302 112 G C -1.852 173.149 174.900 0.168 0.000 1.159 112 G CA -0.131 45.024 45.100 0.091 0.000 0.865 112 G HN 0.447 nan 8.290 nan 0.000 0.515 113 Y N 0.690 121.000 120.300 0.015 0.000 2.386 113 Y HA 0.606 5.146 4.550 -0.016 0.000 0.334 113 Y C -1.095 174.802 175.900 -0.004 0.000 1.002 113 Y CA -1.098 57.005 58.100 0.004 0.000 1.068 113 Y CB 2.284 40.755 38.460 0.019 0.000 1.203 113 Y HN 0.588 nan 8.280 nan 0.000 0.443 114 L N 5.645 126.633 121.223 -0.391 0.000 2.641 114 L HA 0.569 4.899 4.340 -0.017 0.000 0.261 114 L C -1.832 174.845 176.870 -0.321 0.000 0.926 114 L CA -0.131 54.535 54.840 -0.290 0.000 0.917 114 L CB 2.084 44.018 42.059 -0.208 0.000 1.361 114 L HN 0.746 nan 8.230 nan 0.000 0.417 115 Q N 3.224 122.807 119.800 -0.361 0.000 2.479 115 Q HA 0.676 5.006 4.340 -0.017 0.000 0.276 115 Q C -2.101 173.726 176.000 -0.290 0.000 0.989 115 Q CA -0.517 55.192 55.803 -0.156 0.000 0.864 115 Q CB 1.820 30.420 28.738 -0.230 0.000 1.444 115 Q HN 0.560 nan 8.270 nan 0.000 0.388 116 F N 0.488 120.564 119.950 0.211 0.000 2.611 116 F HA 0.961 5.478 4.527 -0.016 0.000 0.324 116 F C -0.225 175.749 175.800 0.291 0.000 1.061 116 F CA -0.480 57.689 58.000 0.281 0.000 0.954 116 F CB 2.546 41.770 39.000 0.374 0.000 1.301 116 F HN 0.614 nan 8.300 nan 0.000 0.482 117 A N 1.113 124.225 122.820 0.487 0.000 2.547 117 A HA 0.686 4.996 4.320 -0.017 0.000 0.297 117 A C -2.545 175.276 177.584 0.395 0.000 1.056 117 A CA -0.577 51.693 52.037 0.389 0.000 0.688 117 A CB 1.293 20.442 19.000 0.249 0.000 1.282 117 A HN 0.684 nan 8.150 nan 0.000 0.400 118 Y N 1.391 121.801 120.300 0.183 0.000 2.361 118 Y HA 0.503 5.043 4.550 -0.017 0.000 0.337 118 Y C 0.299 176.227 175.900 0.047 0.000 0.965 118 Y CA -0.740 57.408 58.100 0.080 0.000 1.091 118 Y CB 1.282 39.719 38.460 -0.039 0.000 1.182 118 Y HN 0.901 nan 8.280 nan 0.000 0.450 119 E N 3.791 123.681 120.200 -0.517 0.000 2.637 119 E HA -0.223 4.117 4.350 -0.017 0.000 0.265 119 E C 1.020 177.529 176.600 -0.151 0.000 1.073 119 E CA 1.314 57.464 56.400 -0.417 0.000 0.778 119 E CB -1.647 27.702 29.700 -0.584 0.000 1.362 119 E HN 1.396 nan 8.360 nan 0.000 0.413 120 G N -0.319 108.455 108.800 -0.044 0.000 2.179 120 G HA2 -0.365 3.585 3.960 -0.017 0.000 0.260 120 G HA3 -0.365 3.585 3.960 -0.017 0.000 0.260 120 G C 0.243 175.169 174.900 0.043 0.000 0.977 120 G CA 0.602 45.710 45.100 0.014 0.000 0.641 120 G HN 0.314 nan 8.290 nan 0.000 0.533 121 R N 0.363 120.900 120.500 0.063 0.000 2.670 121 R HA 0.461 4.791 4.340 -0.017 0.000 0.289 121 R C -0.975 175.431 176.300 0.178 0.000 0.965 121 R CA -1.101 55.059 56.100 0.100 0.000 0.899 121 R CB 1.054 31.401 30.300 0.077 0.000 1.173 121 R HN 0.089 nan 8.270 nan 0.000 0.456 122 D N 1.623 122.120 120.400 0.161 0.000 2.583 122 D HA -0.137 4.492 4.640 -0.017 0.000 0.232 122 D C -0.017 176.444 176.300 0.269 0.000 1.128 122 D CA 0.856 54.972 54.000 0.194 0.000 0.859 122 D CB 0.427 41.304 40.800 0.129 0.000 1.169 122 D HN 0.492 nan 8.370 nan 0.000 0.481 123 Y N 2.557 122.973 120.300 0.193 0.000 2.569 123 Y HA 0.391 4.931 4.550 -0.017 0.000 0.278 123 Y C 0.224 176.197 175.900 0.121 0.000 1.130 123 Y CA 0.088 58.298 58.100 0.184 0.000 1.280 123 Y CB 0.707 39.309 38.460 0.236 0.000 1.379 123 Y HN 0.442 nan 8.280 nan 0.000 0.508 124 I N 0.428 121.109 120.570 0.185 0.000 2.842 124 I HA 0.624 4.784 4.170 -0.017 0.000 0.297 124 I C -1.965 174.395 176.117 0.404 0.000 1.380 124 I CA -0.895 60.465 61.300 0.099 0.000 1.018 124 I CB 1.991 39.885 38.000 -0.176 0.000 1.311 124 I HN 0.144 nan 8.210 nan 0.000 0.439 125 A N 5.721 128.794 122.820 0.422 0.000 2.549 125 A HA 0.710 5.020 4.320 -0.017 0.000 0.297 125 A C -1.916 175.888 177.584 0.367 0.000 1.061 125 A CA -0.524 51.750 52.037 0.394 0.000 0.690 125 A CB 1.729 20.801 19.000 0.120 0.000 1.287 125 A HN 0.635 nan 8.150 nan 0.000 0.402 126 L N 1.699 122.934 121.223 0.020 0.000 2.397 126 L HA 0.334 4.664 4.340 -0.017 0.000 0.271 126 L C 0.110 176.781 176.870 -0.332 0.000 1.148 126 L CA -0.088 54.382 54.840 -0.617 0.000 0.825 126 L CB 0.346 41.917 42.059 -0.814 0.000 1.117 126 L HN 0.719 nan 8.230 nan 0.000 0.456 127 N N 2.724 121.226 118.700 -0.329 0.000 2.445 127 N HA 0.016 4.746 4.740 -0.017 0.000 0.264 127 N C 0.537 175.953 175.510 -0.157 0.000 1.227 127 N CA -0.224 52.721 53.050 -0.175 0.000 0.963 127 N CB 0.766 39.178 38.487 -0.126 0.000 1.188 127 N HN 0.711 nan 8.380 nan 0.000 0.491 128 E N 0.310 120.458 120.200 -0.086 0.000 2.396 128 E HA -0.221 4.119 4.350 -0.017 0.000 0.200 128 E C 0.187 176.753 176.600 -0.056 0.000 1.023 128 E CA 1.126 57.495 56.400 -0.051 0.000 0.857 128 E CB 0.113 29.804 29.700 -0.014 0.000 0.775 128 E HN 0.519 nan 8.360 nan 0.000 0.525 129 D N -0.237 120.117 120.400 -0.077 0.000 2.347 129 D HA -0.133 4.497 4.640 -0.017 0.000 0.213 129 D C 0.943 177.191 176.300 -0.087 0.000 0.985 129 D CA 0.159 54.119 54.000 -0.067 0.000 0.879 129 D CB -0.332 40.432 40.800 -0.060 0.000 0.919 129 D HN 0.283 nan 8.370 nan 0.000 0.526 130 L N -1.061 120.078 121.223 -0.140 0.000 3.634 130 L HA -0.286 4.044 4.340 -0.017 0.000 0.423 130 L C 0.652 177.430 176.870 -0.153 0.000 1.253 130 L CA 0.632 55.376 54.840 -0.160 0.000 0.885 130 L CB -1.505 40.512 42.059 -0.070 0.000 1.789 130 L HN 0.223 nan 8.230 nan 0.000 0.904 131 K N -1.939 118.340 120.400 -0.200 0.000 2.604 131 K HA 0.132 4.442 4.320 -0.017 0.000 0.201 131 K C 0.613 177.125 176.600 -0.146 0.000 1.733 131 K CA 0.789 57.001 56.287 -0.125 0.000 1.115 131 K CB 1.187 33.654 32.500 -0.055 0.000 1.532 131 K HN 0.452 nan 8.250 nan 0.000 0.595 132 T N -1.634 112.781 114.554 -0.231 0.000 2.942 132 T HA 0.624 4.964 4.350 -0.017 0.000 0.289 132 T C -1.042 173.476 174.700 -0.304 0.000 1.044 132 T CA -0.747 61.271 62.100 -0.137 0.000 1.023 132 T CB 1.403 70.252 68.868 -0.033 0.000 1.123 132 T HN 0.082 nan 8.240 nan 0.000 0.512 133 W N -0.125 121.213 121.300 0.063 0.000 2.864 133 W HA 0.593 5.242 4.660 -0.017 0.000 0.343 133 W C -0.542 175.984 176.519 0.011 0.000 1.109 133 W CA -0.732 56.649 57.345 0.060 0.000 1.192 133 W CB 2.180 31.699 29.460 0.099 0.000 1.426 133 W HN 0.614 nan 8.180 nan 0.000 0.529 134 T N 2.377 117.085 114.554 0.255 0.000 2.791 134 T HA 0.628 4.968 4.350 -0.017 0.000 0.288 134 T C -0.422 174.325 174.700 0.078 0.000 0.999 134 T CA -0.470 61.701 62.100 0.118 0.000 0.952 134 T CB 0.840 69.751 68.868 0.072 0.000 0.938 134 T HN 0.480 nan 8.240 nan 0.000 0.444 135 A N 2.297 125.109 122.820 -0.013 0.000 2.260 135 A HA 0.742 5.052 4.320 -0.017 0.000 0.308 135 A C 1.434 178.945 177.584 -0.121 0.000 1.254 135 A CA -0.465 51.487 52.037 -0.142 0.000 0.874 135 A CB 0.387 19.254 19.000 -0.220 0.000 1.153 135 A HN 0.974 nan 8.150 nan 0.000 0.527 136 A N 2.509 125.248 122.820 -0.134 0.000 1.908 136 A HA 0.099 4.409 4.320 -0.017 0.000 0.218 136 A C 0.910 178.466 177.584 -0.048 0.000 1.181 136 A CA 2.225 54.232 52.037 -0.050 0.000 0.627 136 A CB -0.455 18.552 19.000 0.011 0.000 0.818 136 A HN 0.981 nan 8.150 nan 0.000 0.445 137 D N -4.990 115.348 120.400 -0.103 0.000 2.812 137 D HA 0.294 4.924 4.640 -0.017 0.000 0.318 137 D C 0.835 177.061 176.300 -0.123 0.000 1.234 137 D CA -0.271 53.695 54.000 -0.057 0.000 0.989 137 D CB -0.173 40.657 40.800 0.050 0.000 1.442 137 D HN -0.032 nan 8.370 nan 0.000 0.537 138 M N 0.095 119.645 119.600 -0.084 0.000 2.226 138 M HA -0.241 4.229 4.480 -0.017 0.000 0.257 138 M C 1.986 178.149 176.300 -0.229 0.000 1.070 138 M CA 3.027 58.250 55.300 -0.129 0.000 1.087 138 M CB -0.545 32.004 32.600 -0.086 0.000 1.278 138 M HN 0.613 nan 8.290 nan 0.000 0.426 139 A N -0.206 122.457 122.820 -0.261 0.000 1.948 139 A HA -0.151 4.159 4.320 -0.017 0.000 0.220 139 A C 2.194 179.496 177.584 -0.470 0.000 1.177 139 A CA 2.153 53.931 52.037 -0.432 0.000 0.636 139 A CB -1.211 17.436 19.000 -0.589 0.000 0.815 139 A HN 0.722 nan 8.150 nan 0.000 0.449 140 A N -1.435 121.081 122.820 -0.506 0.000 2.070 140 A HA -0.127 4.183 4.320 -0.017 0.000 0.220 140 A C 2.003 179.252 177.584 -0.558 0.000 1.159 140 A CA 1.462 52.991 52.037 -0.847 0.000 0.656 140 A CB -0.340 18.046 19.000 -1.023 0.000 0.800 140 A HN 0.508 nan 8.150 nan 0.000 0.453 141 Q N -0.402 119.158 119.800 -0.400 0.000 2.224 141 Q HA -0.072 4.258 4.340 -0.017 0.000 0.203 141 Q C 1.980 177.777 176.000 -0.339 0.000 0.970 141 Q CA 0.802 56.424 55.803 -0.303 0.000 0.865 141 Q CB -0.344 28.264 28.738 -0.217 0.000 0.922 141 Q HN 0.626 nan 8.270 nan 0.000 0.445 142 I N 0.479 120.787 120.570 -0.436 0.000 2.202 142 I HA -0.185 3.975 4.170 -0.017 0.000 0.242 142 I C 2.001 177.830 176.117 -0.479 0.000 1.091 142 I CA 1.353 62.372 61.300 -0.468 0.000 1.368 142 I CB -1.406 36.172 38.000 -0.705 0.000 1.058 142 I HN 0.138 nan 8.210 nan 0.000 0.410 143 T N 0.618 114.813 114.554 -0.600 0.000 2.821 143 T HA -0.174 4.166 4.350 -0.017 0.000 0.267 143 T C 2.052 176.255 174.700 -0.828 0.000 1.046 143 T CA 1.155 62.790 62.100 -0.775 0.000 1.139 143 T CB -0.204 68.138 68.868 -0.876 0.000 0.871 143 T HN 0.274 nan 8.240 nan 0.000 0.454 144 R N 1.061 121.200 120.500 -0.603 0.000 2.082 144 R HA -0.050 4.280 4.340 -0.017 0.000 0.234 144 R C 2.622 178.799 176.300 -0.206 0.000 1.136 144 R CA 1.526 57.384 56.100 -0.403 0.000 0.935 144 R CB -0.210 29.944 30.300 -0.244 0.000 0.842 144 R HN 0.216 nan 8.270 nan 0.000 0.430 145 R N 0.664 121.059 120.500 -0.175 0.000 2.120 145 R HA -0.147 4.183 4.340 -0.017 0.000 0.234 145 R C 2.246 178.517 176.300 -0.049 0.000 1.123 145 R CA 1.746 57.795 56.100 -0.084 0.000 0.975 145 R CB -0.077 30.165 30.300 -0.096 0.000 0.866 145 R HN 0.169 nan 8.270 nan 0.000 0.446 146 K N -0.657 119.683 120.400 -0.099 0.000 2.103 146 K HA -0.136 4.174 4.320 -0.017 0.000 0.204 146 K C 1.278 177.989 176.600 0.185 0.000 1.052 146 K CA 1.094 57.379 56.287 -0.002 0.000 0.945 146 K CB 0.003 32.462 32.500 -0.068 0.000 0.722 146 K HN 0.184 nan 8.250 nan 0.000 0.443 147 W N 1.700 122.907 121.300 -0.155 0.000 2.658 147 W HA 0.091 4.741 4.660 -0.017 0.000 0.263 147 W C 1.469 177.977 176.519 -0.017 0.000 1.274 147 W CA 0.259 57.516 57.345 -0.147 0.000 1.343 147 W CB -0.139 29.067 29.460 -0.423 0.000 1.106 147 W HN 0.207 nan 8.180 nan 0.000 0.615 148 E N -0.309 120.017 120.200 0.210 0.000 2.158 148 E HA -0.183 4.157 4.350 -0.017 0.000 0.191 148 E C 2.080 178.768 176.600 0.147 0.000 0.982 148 E CA 0.679 57.203 56.400 0.207 0.000 0.823 148 E CB -0.149 29.649 29.700 0.164 0.000 0.766 148 E HN 0.047 nan 8.360 nan 0.000 0.468 149 Q N 0.699 120.566 119.800 0.113 0.000 2.167 149 Q HA -0.109 4.221 4.340 -0.017 0.000 0.202 149 Q C 2.016 178.067 176.000 0.086 0.000 0.970 149 Q CA 1.752 57.604 55.803 0.081 0.000 0.855 149 Q CB 0.089 28.862 28.738 0.058 0.000 0.911 149 Q HN 0.268 nan 8.270 nan 0.000 0.438 150 S N -1.834 113.930 115.700 0.106 0.000 2.524 150 S HA 0.228 4.688 4.470 -0.017 0.000 0.216 150 S C 1.207 175.877 174.600 0.117 0.000 0.987 150 S CA 0.596 58.851 58.200 0.092 0.000 0.909 150 S CB 0.233 63.474 63.200 0.068 0.000 0.781 150 S HN 0.498 nan 8.310 nan 0.000 0.521 151 G N 1.222 110.108 108.800 0.144 0.000 2.225 151 G HA2 -0.168 3.782 3.960 -0.017 0.000 0.264 151 G HA3 -0.168 3.782 3.960 -0.017 0.000 0.264 151 G C 0.893 175.909 174.900 0.193 0.000 1.060 151 G CA 0.192 45.383 45.100 0.151 0.000 0.833 151 G HN 1.091 nan 8.290 nan 0.000 0.498 152 A N -0.212 122.738 122.820 0.216 0.000 1.948 152 A HA 0.197 4.507 4.320 -0.017 0.000 0.220 152 A C 2.905 180.719 177.584 0.382 0.000 1.177 152 A CA 2.834 54.977 52.037 0.177 0.000 0.636 152 A CB -0.871 18.083 19.000 -0.077 0.000 0.815 152 A HN 2.060 nan 8.150 nan 0.000 0.449 153 A N -0.030 123.130 122.820 0.566 0.000 1.859 153 A HA -0.307 4.003 4.320 -0.017 0.000 0.218 153 A C 1.853 179.561 177.584 0.207 0.000 1.209 153 A CA 2.082 54.382 52.037 0.440 0.000 0.639 153 A CB -0.948 18.212 19.000 0.267 0.000 0.835 153 A HN 0.652 nan 8.150 nan 0.000 0.450 154 E N -1.230 119.002 120.200 0.054 0.000 2.114 154 E HA -0.273 4.067 4.350 -0.017 0.000 0.199 154 E C 2.025 178.557 176.600 -0.114 0.000 1.008 154 E CA 1.600 57.949 56.400 -0.085 0.000 0.810 154 E CB -0.417 29.151 29.700 -0.219 0.000 0.739 154 E HN 0.757 nan 8.360 nan 0.000 0.456 155 H N -0.562 118.511 119.070 0.004 0.000 2.293 155 H HA -0.126 4.420 4.556 -0.017 0.000 0.300 155 H C 2.083 177.406 175.328 -0.009 0.000 1.082 155 H CA 1.505 57.511 56.048 -0.071 0.000 1.308 155 H CB -0.634 28.992 29.762 -0.226 0.000 1.375 155 H HN 0.340 nan 8.280 nan 0.000 0.495 156 Y N 1.232 121.656 120.300 0.206 0.000 2.165 156 Y HA -0.246 4.294 4.550 -0.017 0.000 0.286 156 Y C 2.892 178.896 175.900 0.173 0.000 1.155 156 Y CA 1.492 59.711 58.100 0.197 0.000 1.164 156 Y CB -0.022 38.550 38.460 0.187 0.000 0.978 156 Y HN 0.106 nan 8.280 nan 0.000 0.513 157 K N 0.603 121.151 120.400 0.247 0.000 2.063 157 K HA -0.229 4.081 4.320 -0.017 0.000 0.208 157 K C 2.299 178.963 176.600 0.105 0.000 1.048 157 K CA 1.221 57.584 56.287 0.125 0.000 0.928 157 K CB -0.370 32.162 32.500 0.053 0.000 0.713 157 K HN 0.251 nan 8.250 nan 0.000 0.442 158 A N 0.733 123.617 122.820 0.107 0.000 1.873 158 A HA -0.243 4.066 4.320 -0.017 0.000 0.218 158 A C 2.121 179.780 177.584 0.126 0.000 1.193 158 A CA 1.839 53.931 52.037 0.091 0.000 0.629 158 A CB -1.127 17.930 19.000 0.095 0.000 0.826 158 A HN 0.633 nan 8.150 nan 0.000 0.447 159 Y N 0.587 120.939 120.300 0.087 0.000 2.070 159 Y HA -0.174 4.365 4.550 -0.017 0.000 0.279 159 Y C 2.057 178.023 175.900 0.111 0.000 1.134 159 Y CA 1.958 60.120 58.100 0.104 0.000 1.113 159 Y CB -0.688 37.846 38.460 0.123 0.000 0.981 159 Y HN 0.198 nan 8.280 nan 0.000 0.487 160 L N 0.131 121.326 121.223 -0.047 0.000 2.081 160 L HA -0.258 4.072 4.340 -0.017 0.000 0.212 160 L C 2.363 179.156 176.870 -0.127 0.000 1.080 160 L CA 2.058 56.820 54.840 -0.130 0.000 0.754 160 L CB -0.589 41.530 42.059 0.101 0.000 0.893 160 L HN 0.352 nan 8.230 nan 0.000 0.433 161 E N -0.951 119.213 120.200 -0.059 0.000 2.385 161 E HA -0.026 4.314 4.350 -0.017 0.000 0.194 161 E C 1.677 178.233 176.600 -0.074 0.000 1.013 161 E CA 0.544 56.915 56.400 -0.048 0.000 0.866 161 E CB 0.296 29.989 29.700 -0.011 0.000 0.832 161 E HN 0.504 nan 8.360 nan 0.000 0.500 162 G N -0.176 108.563 108.800 -0.102 0.000 2.451 162 G HA2 -0.070 3.880 3.960 -0.017 0.000 0.188 162 G HA3 -0.070 3.880 3.960 -0.017 0.000 0.188 162 G C 1.044 175.857 174.900 -0.145 0.000 1.512 162 G CA 0.006 45.047 45.100 -0.097 0.000 0.679 162 G HN 0.103 nan 8.290 nan 0.000 0.640 163 E N -0.200 119.936 120.200 -0.107 0.000 2.086 163 E HA -0.247 4.093 4.350 -0.017 0.000 0.200 163 E C 2.436 178.983 176.600 -0.088 0.000 1.012 163 E CA 1.634 58.015 56.400 -0.032 0.000 0.812 163 E CB -0.295 29.556 29.700 0.251 0.000 0.743 163 E HN 0.356 nan 8.360 nan 0.000 0.453 164 c N -0.175 118.144 118.600 -0.468 0.000 2.398 164 c HA -0.157 4.402 4.570 -0.017 0.000 0.276 164 c C 2.675 176.691 174.090 -0.123 0.000 1.222 164 c CA 1.244 57.371 56.329 -0.337 0.000 1.746 164 c CB -0.940 41.267 42.510 -0.504 0.000 2.039 164 c HN 0.358 nan 8.230 nan 0.000 0.470 165 V N 1.131 120.910 119.914 -0.225 0.000 2.343 165 V HA -0.146 3.964 4.120 -0.017 0.000 0.247 165 V C 2.637 178.398 176.094 -0.555 0.000 1.051 165 V CA 2.172 64.265 62.300 -0.345 0.000 1.036 165 V CB -0.731 30.902 31.823 -0.318 0.000 0.654 165 V HN 0.529 nan 8.190 nan 0.000 0.451 166 E N -0.744 119.223 120.200 -0.388 0.000 2.031 166 E HA -0.228 4.112 4.350 -0.017 0.000 0.193 166 E C 1.987 178.387 176.600 -0.334 0.000 0.994 166 E CA 1.613 57.784 56.400 -0.382 0.000 0.800 166 E CB -0.489 28.997 29.700 -0.357 0.000 0.752 166 E HN 0.767 nan 8.360 nan 0.000 0.447 167 W N 0.894 122.078 121.300 -0.193 0.000 2.338 167 W HA -0.162 4.488 4.660 -0.017 0.000 0.304 167 W C 2.273 178.535 176.519 -0.429 0.000 1.212 167 W CA 0.388 57.562 57.345 -0.286 0.000 1.264 167 W CB -0.464 29.012 29.460 0.026 0.000 1.142 167 W HN 0.118 nan 8.180 nan 0.000 0.512 168 L N -0.044 121.207 121.223 0.047 0.000 2.046 168 L HA -0.217 4.113 4.340 -0.017 0.000 0.208 168 L C 2.168 178.934 176.870 -0.173 0.000 1.077 168 L CA 2.112 56.958 54.840 0.009 0.000 0.747 168 L CB -1.339 40.680 42.059 -0.067 0.000 0.896 168 L HN 0.138 nan 8.230 nan 0.000 0.432 169 H N -0.957 117.955 119.070 -0.264 0.000 2.267 169 H HA -0.226 4.320 4.556 -0.017 0.000 0.297 169 H C 2.401 177.603 175.328 -0.210 0.000 1.080 169 H CA 1.475 57.361 56.048 -0.269 0.000 1.278 169 H CB -0.002 29.728 29.762 -0.053 0.000 1.365 169 H HN 0.294 nan 8.280 nan 0.000 0.489 170 R N 0.420 120.853 120.500 -0.111 0.000 2.096 170 R HA -0.215 4.115 4.340 -0.017 0.000 0.240 170 R C 1.945 178.155 176.300 -0.150 0.000 1.139 170 R CA 1.925 57.925 56.100 -0.167 0.000 0.952 170 R CB -0.311 29.822 30.300 -0.279 0.000 0.854 170 R HN 0.319 nan 8.270 nan 0.000 0.436 171 Y N 0.802 121.090 120.300 -0.020 0.000 2.207 171 Y HA -0.183 4.357 4.550 -0.017 0.000 0.287 171 Y C 2.191 177.795 175.900 -0.493 0.000 1.156 171 Y CA 1.049 59.043 58.100 -0.177 0.000 1.182 171 Y CB -0.592 37.740 38.460 -0.214 0.000 0.979 171 Y HN 0.076 nan 8.280 nan 0.000 0.521 172 L N -0.486 120.561 121.223 -0.294 0.000 2.083 172 L HA -0.208 4.122 4.340 -0.017 0.000 0.209 172 L C 2.358 179.127 176.870 -0.169 0.000 1.083 172 L CA 1.263 55.865 54.840 -0.397 0.000 0.752 172 L CB -0.364 41.250 42.059 -0.742 0.000 0.899 172 L HN 0.093 nan 8.230 nan 0.000 0.433 173 K N -0.281 120.103 120.400 -0.026 0.000 2.116 173 K HA -0.018 4.292 4.320 -0.017 0.000 0.203 173 K C 1.828 178.415 176.600 -0.022 0.000 1.052 173 K CA 0.737 57.051 56.287 0.045 0.000 0.952 173 K CB -0.382 32.165 32.500 0.079 0.000 0.729 173 K HN 0.282 nan 8.250 nan 0.000 0.446 174 N N 0.375 119.056 118.700 -0.032 0.000 2.142 174 N HA -0.092 4.638 4.740 -0.017 0.000 0.186 174 N C 1.441 176.950 175.510 -0.001 0.000 1.023 174 N CA 1.415 54.493 53.050 0.047 0.000 0.852 174 N CB -0.198 38.410 38.487 0.202 0.000 0.998 174 N HN 0.284 nan 8.380 nan 0.000 0.424 175 G N 0.702 109.297 108.800 -0.342 0.000 3.899 175 G HA2 -0.032 3.918 3.960 -0.017 0.000 0.293 175 G HA3 -0.032 3.918 3.960 -0.017 0.000 0.293 175 G C 0.974 175.622 174.900 -0.421 0.000 1.054 175 G CA -0.298 44.481 45.100 -0.535 0.000 0.846 175 G HN 0.297 nan 8.290 nan 0.000 0.525 176 N N 1.386 119.946 118.700 -0.234 0.000 2.258 176 N HA -0.176 4.554 4.740 -0.017 0.000 0.187 176 N C 2.020 177.501 175.510 -0.048 0.000 1.012 176 N CA 1.423 54.402 53.050 -0.119 0.000 0.870 176 N CB -0.278 38.192 38.487 -0.027 0.000 0.977 176 N HN 0.215 nan 8.380 nan 0.000 0.434 177 A N 0.339 123.141 122.820 -0.030 0.000 1.969 177 A HA -0.046 4.264 4.320 -0.017 0.000 0.218 177 A C 2.325 179.923 177.584 0.023 0.000 1.169 177 A CA 1.762 53.808 52.037 0.014 0.000 0.635 177 A CB -0.827 18.192 19.000 0.031 0.000 0.810 177 A HN 0.464 nan 8.150 nan 0.000 0.445 178 T N 0.325 114.881 114.554 0.003 0.000 2.735 178 T HA 0.037 4.377 4.350 -0.017 0.000 0.256 178 T C 1.885 176.605 174.700 0.033 0.000 1.042 178 T CA 1.267 63.390 62.100 0.038 0.000 1.147 178 T CB -0.393 68.561 68.868 0.144 0.000 0.865 178 T HN 0.322 nan 8.240 nan 0.000 0.421 179 L N 0.834 122.041 121.223 -0.027 0.000 2.017 179 L HA 0.040 4.370 4.340 -0.017 0.000 0.208 179 L C 2.207 179.186 176.870 0.181 0.000 1.073 179 L CA 1.169 56.051 54.840 0.070 0.000 0.745 179 L CB -0.731 41.264 42.059 -0.106 0.000 0.894 179 L HN 0.215 nan 8.230 nan 0.000 0.432 180 L N 0.445 121.736 121.223 0.114 0.000 2.675 180 L HA -0.033 4.297 4.340 -0.017 0.000 0.238 180 L C 1.184 178.158 176.870 0.174 0.000 1.155 180 L CA -0.034 54.905 54.840 0.165 0.000 0.881 180 L CB -0.889 41.245 42.059 0.125 0.000 1.008 180 L HN 0.347 nan 8.230 nan 0.000 0.443 181 R N 0.323 120.940 120.500 0.195 0.000 2.500 181 R HA 0.467 4.797 4.340 -0.017 0.000 0.277 181 R C -0.311 176.174 176.300 0.308 0.000 1.026 181 R CA -0.394 55.824 56.100 0.196 0.000 1.058 181 R CB 0.861 31.244 30.300 0.138 0.000 1.078 181 R HN -0.011 nan 8.270 nan 0.000 0.509 182 T N -0.861 113.852 114.554 0.264 0.000 2.861 182 T HA 0.333 4.673 4.350 -0.017 0.000 0.287 182 T C -1.026 173.854 174.700 0.299 0.000 1.003 182 T CA -1.065 61.232 62.100 0.329 0.000 0.977 182 T CB 1.703 70.719 68.868 0.247 0.000 0.996 182 T HN 0.543 nan 8.240 nan 0.000 0.448 183 D N 2.511 123.131 120.400 0.367 0.000 2.414 183 D HA 0.380 5.010 4.640 -0.017 0.000 0.232 183 D C -0.127 176.299 176.300 0.210 0.000 1.070 183 D CA -0.286 53.868 54.000 0.257 0.000 0.839 183 D CB 1.840 42.786 40.800 0.243 0.000 1.079 183 D HN 0.536 nan 8.370 nan 0.000 0.521 184 S N 2.741 118.533 115.700 0.153 0.000 2.562 184 S HA 0.218 4.678 4.470 -0.017 0.000 0.281 184 S C -2.184 172.447 174.600 0.052 0.000 1.333 184 S CA -0.788 57.460 58.200 0.080 0.000 1.052 184 S CB 0.582 63.842 63.200 0.098 0.000 0.884 184 S HN 0.290 nan 8.310 nan 0.000 0.506 185 P HA 0.257 nan 4.420 nan 0.000 0.275 185 P C -0.779 176.590 177.300 0.115 0.000 1.228 185 P CA -0.422 62.739 63.100 0.100 0.000 0.786 185 P CB 0.465 32.107 31.700 -0.097 0.000 0.927 186 K N 1.614 122.123 120.400 0.181 0.000 2.244 186 K HA 0.769 5.079 4.320 -0.017 0.000 0.260 186 K C -0.423 176.310 176.600 0.222 0.000 0.951 186 K CA -0.629 55.755 56.287 0.162 0.000 0.826 186 K CB 2.259 34.848 32.500 0.149 0.000 1.108 186 K HN 0.486 nan 8.250 nan 0.000 0.433 187 A N 2.858 125.795 122.820 0.195 0.000 2.384 187 A HA 0.829 5.139 4.320 -0.017 0.000 0.312 187 A C -0.938 176.832 177.584 0.310 0.000 1.113 187 A CA -0.575 51.597 52.037 0.226 0.000 0.779 187 A CB 1.212 20.274 19.000 0.104 0.000 1.307 187 A HN 0.969 nan 8.150 nan 0.000 0.436 188 H N -1.548 117.665 119.070 0.239 0.000 3.037 188 H HA 0.625 5.176 4.556 -0.009 0.000 0.336 188 H C -2.310 173.236 175.328 0.363 0.000 1.323 188 H CA -0.750 55.444 56.048 0.245 0.000 1.159 188 H CB 0.650 30.525 29.762 0.189 0.000 1.882 188 H HN 0.519 nan 8.280 nan 0.000 0.535 189 V N 2.026 122.189 119.914 0.415 0.000 2.555 189 V HA 0.439 4.549 4.120 -0.017 0.000 0.302 189 V C 0.395 176.811 176.094 0.536 0.000 1.038 189 V CA -0.259 62.306 62.300 0.441 0.000 0.887 189 V CB 1.640 33.770 31.823 0.512 0.000 0.991 189 V HN 1.014 nan 8.190 nan 0.000 0.434 190 T N 0.376 115.192 114.554 0.437 0.000 2.918 190 T HA 0.537 4.876 4.350 -0.017 0.000 0.286 190 T C -0.706 174.098 174.700 0.173 0.000 1.026 190 T CA -0.628 61.718 62.100 0.410 0.000 1.031 190 T CB 1.773 70.936 68.868 0.491 0.000 1.046 190 T HN 0.711 nan 8.240 nan 0.000 0.479 191 H N 1.310 120.353 119.070 -0.046 0.000 2.489 191 H HA 0.392 4.938 4.556 -0.016 0.000 0.343 191 H C -1.124 173.995 175.328 -0.347 0.000 1.086 191 H CA -0.467 55.326 56.048 -0.425 0.000 1.198 191 H CB 1.009 30.226 29.762 -0.908 0.000 1.490 191 H HN 0.775 nan 8.280 nan 0.000 0.504 192 H N 5.162 123.904 119.070 -0.547 0.000 2.966 192 H HA 0.178 4.725 4.556 -0.016 0.000 0.347 192 H C -2.678 172.440 175.328 -0.350 0.000 1.048 192 H CA -1.628 54.253 56.048 -0.278 0.000 1.295 192 H CB 2.842 32.482 29.762 -0.203 0.000 1.744 192 H HN 0.500 nan 8.280 nan 0.000 0.513 193 P HA 0.016 nan 4.420 nan 0.000 0.268 193 P C 0.543 177.793 177.300 -0.084 0.000 1.205 193 P CA -0.061 62.989 63.100 -0.084 0.000 0.771 193 P CB 1.839 33.533 31.700 -0.010 0.000 0.858 194 R N 1.408 121.844 120.500 -0.107 0.000 2.320 194 R HA 0.233 4.563 4.340 -0.017 0.000 0.193 194 R C 0.147 176.407 176.300 -0.067 0.000 0.885 194 R CA 0.671 56.713 56.100 -0.096 0.000 1.085 194 R CB 0.549 30.766 30.300 -0.138 0.000 1.253 194 R HN 0.504 nan 8.270 nan 0.000 0.636 195 S N -0.656 115.006 115.700 -0.064 0.000 2.776 195 S HA 0.351 4.811 4.470 -0.017 0.000 0.292 195 S C 0.203 174.783 174.600 -0.033 0.000 1.187 195 S CA -0.710 57.464 58.200 -0.044 0.000 0.834 195 S CB 2.195 65.368 63.200 -0.045 0.000 1.199 195 S HN 0.050 nan 8.310 nan 0.000 0.514 196 K N 0.671 121.057 120.400 -0.023 0.000 2.032 196 K HA -0.156 4.154 4.320 -0.017 0.000 0.218 196 K C 1.228 177.820 176.600 -0.013 0.000 1.054 196 K CA 1.792 58.070 56.287 -0.014 0.000 0.941 196 K CB -0.398 32.096 32.500 -0.010 0.000 0.720 196 K HN 0.680 nan 8.250 nan 0.000 0.449 197 G N 0.786 109.575 108.800 -0.018 0.000 4.144 197 G HA2 0.080 4.030 3.960 -0.017 0.000 0.297 197 G HA3 0.080 4.030 3.960 -0.017 0.000 0.297 197 G C -0.619 174.260 174.900 -0.034 0.000 1.090 197 G CA -0.309 44.782 45.100 -0.015 0.000 0.870 197 G HN 0.047 nan 8.290 nan 0.000 0.532 198 E N 0.218 120.385 120.200 -0.054 0.000 2.222 198 E HA 0.562 4.902 4.350 -0.017 0.000 0.267 198 E C -1.220 175.298 176.600 -0.137 0.000 0.884 198 E CA -0.594 55.748 56.400 -0.095 0.000 0.764 198 E CB 3.202 32.847 29.700 -0.092 0.000 1.169 198 E HN -0.050 nan 8.360 nan 0.000 0.413 199 V N 1.407 121.191 119.914 -0.216 0.000 3.001 199 V HA 0.430 4.540 4.120 -0.017 0.000 0.314 199 V C -0.298 175.538 176.094 -0.430 0.000 1.099 199 V CA -0.608 61.485 62.300 -0.344 0.000 0.989 199 V CB 2.501 34.069 31.823 -0.425 0.000 1.040 199 V HN 0.672 nan 8.190 nan 0.000 0.434 200 T N 4.132 118.391 114.554 -0.491 0.000 2.797 200 T HA 0.647 4.987 4.350 -0.017 0.000 0.279 200 T C -0.966 173.402 174.700 -0.554 0.000 0.991 200 T CA -0.274 61.558 62.100 -0.446 0.000 0.979 200 T CB 1.165 69.848 68.868 -0.308 0.000 0.943 200 T HN 0.232 nan 8.240 nan 0.000 0.444 201 L N 3.312 124.202 121.223 -0.556 0.000 2.325 201 L HA 0.604 4.934 4.340 -0.017 0.000 0.281 201 L C -0.116 176.589 176.870 -0.274 0.000 1.004 201 L CA -0.523 54.015 54.840 -0.502 0.000 0.823 201 L CB 1.515 43.123 42.059 -0.752 0.000 1.236 201 L HN 0.478 nan 8.230 nan 0.000 0.415 202 R N 2.811 123.266 120.500 -0.075 0.000 2.343 202 R HA 0.532 4.862 4.340 -0.017 0.000 0.320 202 R C -1.252 175.122 176.300 0.123 0.000 0.956 202 R CA -0.249 55.808 56.100 -0.072 0.000 0.836 202 R CB 1.179 31.261 30.300 -0.363 0.000 1.151 202 R HN 0.707 nan 8.270 nan 0.000 0.450 203 c N 6.318 125.037 118.600 0.199 0.000 2.295 203 c HA 0.579 5.139 4.570 -0.017 0.000 0.331 203 c C -0.990 173.042 174.090 -0.096 0.000 1.280 203 c CA -0.631 55.754 56.329 0.094 0.000 1.746 203 c CB -0.527 41.938 42.510 -0.075 0.000 2.328 203 c HN 0.898 nan 8.230 nan 0.000 0.521 204 W N 4.014 125.261 121.300 -0.088 0.000 2.570 204 W HA 0.635 5.288 4.660 -0.011 0.000 0.337 204 W C -0.077 176.465 176.519 0.038 0.000 1.067 204 W CA -0.389 56.920 57.345 -0.059 0.000 1.229 204 W CB 1.545 30.757 29.460 -0.413 0.000 1.355 204 W HN 0.906 nan 8.180 nan 0.000 0.555 205 A N 4.001 127.102 122.820 0.469 0.000 2.353 205 A HA 0.873 5.183 4.320 -0.017 0.000 0.299 205 A C -1.519 176.469 177.584 0.674 0.000 1.089 205 A CA -0.560 51.739 52.037 0.437 0.000 0.736 205 A CB 0.626 19.751 19.000 0.208 0.000 1.195 205 A HN 0.669 nan 8.150 nan 0.000 0.447 206 L N 1.103 122.642 121.223 0.526 0.000 2.350 206 L HA 0.743 5.073 4.340 -0.017 0.000 0.260 206 L C 1.188 178.183 176.870 0.208 0.000 1.015 206 L CA -0.307 54.732 54.840 0.331 0.000 0.821 206 L CB 2.102 44.310 42.059 0.249 0.000 1.370 206 L HN 1.278 nan 8.230 nan 0.000 0.416 207 G N 1.353 110.150 108.800 -0.004 0.000 2.283 207 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.280 207 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.280 207 G C -0.276 174.649 174.900 0.041 0.000 1.029 207 G CA 0.791 45.877 45.100 -0.022 0.000 0.840 207 G HN 0.511 nan 8.290 nan 0.000 0.505 208 F N -1.844 118.173 119.950 0.113 0.000 2.440 208 F HA 0.880 5.396 4.527 -0.019 0.000 0.328 208 F C -0.194 175.799 175.800 0.321 0.000 1.070 208 F CA -2.824 55.200 58.000 0.040 0.000 1.011 208 F CB 1.200 40.022 39.000 -0.298 0.000 1.226 208 F HN 0.179 nan 8.300 nan 0.000 0.491 209 Y N 1.991 122.558 120.300 0.445 0.000 2.474 209 Y HA 0.428 4.968 4.550 -0.018 0.000 0.326 209 Y C -2.963 173.243 175.900 0.510 0.000 1.160 209 Y CA -2.358 56.035 58.100 0.488 0.000 1.056 209 Y CB 2.154 40.813 38.460 0.332 0.000 1.330 209 Y HN 0.554 nan 8.280 nan 0.000 0.447 210 P HA 0.140 nan 4.420 nan 0.000 0.274 210 P C 0.034 177.249 177.300 -0.142 0.000 1.260 210 P CA 0.575 63.190 63.100 -0.808 0.000 0.793 210 P CB 0.978 32.282 31.700 -0.660 0.000 1.048 211 A N 0.015 122.511 122.820 -0.540 0.000 2.076 211 A HA -0.150 4.160 4.320 -0.017 0.000 0.220 211 A C 0.875 178.404 177.584 -0.091 0.000 1.160 211 A CA 1.196 52.859 52.037 -0.623 0.000 0.653 211 A CB -1.414 16.747 19.000 -1.398 0.000 0.801 211 A HN 0.562 nan 8.150 nan 0.000 0.455 212 D N -0.911 119.405 120.400 -0.139 0.000 2.455 212 D HA 0.494 5.124 4.640 -0.017 0.000 0.241 212 D C -0.383 175.876 176.300 -0.069 0.000 1.138 212 D CA 0.813 54.737 54.000 -0.125 0.000 0.877 212 D CB 0.450 41.136 40.800 -0.191 0.000 1.187 212 D HN 0.319 nan 8.370 nan 0.000 0.451 213 I N 0.834 121.345 120.570 -0.098 0.000 2.836 213 I HA 0.223 4.383 4.170 -0.017 0.000 0.298 213 I C -1.509 174.548 176.117 -0.100 0.000 1.600 213 I CA -0.335 60.895 61.300 -0.117 0.000 0.972 213 I CB 2.048 39.823 38.000 -0.375 0.000 1.385 213 I HN 0.250 nan 8.210 nan 0.000 0.520 214 T N 6.070 120.595 114.554 -0.048 0.000 2.879 214 T HA 0.602 4.942 4.350 -0.017 0.000 0.290 214 T C -0.951 173.776 174.700 0.046 0.000 0.993 214 T CA -0.450 61.644 62.100 -0.010 0.000 0.975 214 T CB 1.439 70.291 68.868 -0.027 0.000 0.981 214 T HN 0.286 nan 8.240 nan 0.000 0.439 215 L N 3.590 124.808 121.223 -0.008 0.000 2.362 215 L HA 0.785 5.115 4.340 -0.017 0.000 0.275 215 L C 0.245 177.098 176.870 -0.030 0.000 0.998 215 L CA -0.840 53.972 54.840 -0.046 0.000 0.820 215 L CB 2.033 44.042 42.059 -0.083 0.000 1.270 215 L HN 0.801 nan 8.230 nan 0.000 0.415 216 T N -2.186 112.320 114.554 -0.079 0.000 2.900 216 T HA 0.565 4.905 4.350 -0.017 0.000 0.303 216 T C -1.394 173.206 174.700 -0.168 0.000 1.142 216 T CA -0.711 61.374 62.100 -0.025 0.000 1.007 216 T CB 1.510 70.432 68.868 0.090 0.000 1.156 216 T HN 0.415 nan 8.240 nan 0.000 0.490 217 W N 0.921 122.271 121.300 0.083 0.000 2.606 217 W HA 0.747 5.395 4.660 -0.020 0.000 0.332 217 W C -0.137 176.451 176.519 0.115 0.000 1.052 217 W CA -0.615 56.794 57.345 0.105 0.000 1.223 217 W CB 2.244 31.766 29.460 0.102 0.000 1.383 217 W HN 1.113 nan 8.180 nan 0.000 0.524 218 A N 3.496 126.561 122.820 0.408 0.000 2.515 218 A HA 0.831 5.141 4.320 -0.017 0.000 0.298 218 A C -1.918 175.779 177.584 0.188 0.000 1.059 218 A CA -0.750 51.433 52.037 0.244 0.000 0.698 218 A CB 1.295 20.378 19.000 0.139 0.000 1.289 218 A HN 0.658 nan 8.150 nan 0.000 0.404 219 L N 2.287 123.555 121.223 0.076 0.000 2.329 219 L HA 0.342 4.672 4.340 -0.017 0.000 0.279 219 L C 1.064 177.914 176.870 -0.034 0.000 1.014 219 L CA -0.011 54.780 54.840 -0.082 0.000 0.814 219 L CB 1.730 43.727 42.059 -0.104 0.000 1.257 219 L HN 1.225 nan 8.230 nan 0.000 0.424 220 N N 2.560 121.227 118.700 -0.054 0.000 2.158 220 N HA -0.309 4.421 4.740 -0.017 0.000 0.156 220 N C 0.730 176.244 175.510 0.008 0.000 0.401 220 N CA 1.806 54.844 53.050 -0.020 0.000 1.448 220 N CB -1.261 37.215 38.487 -0.019 0.000 1.330 220 N HN 0.737 nan 8.380 nan 0.000 0.408 221 G N -0.688 108.121 108.800 0.016 0.000 4.299 221 G HA2 0.367 4.317 3.960 -0.017 0.000 0.290 221 G HA3 0.367 4.317 3.960 -0.017 0.000 0.290 221 G C -0.857 174.066 174.900 0.038 0.000 1.019 221 G CA 0.348 45.465 45.100 0.029 0.000 0.790 221 G HN 0.718 nan 8.290 nan 0.000 0.452 222 E N 0.940 121.165 120.200 0.042 0.000 2.187 222 E HA 0.479 4.819 4.350 -0.017 0.000 0.268 222 E C -0.251 176.396 176.600 0.079 0.000 0.896 222 E CA -0.639 55.791 56.400 0.051 0.000 0.766 222 E CB 1.221 30.944 29.700 0.039 0.000 1.142 222 E HN 0.149 nan 8.360 nan 0.000 0.408 223 E N 2.428 122.677 120.200 0.082 0.000 2.404 223 E HA 0.198 4.538 4.350 -0.017 0.000 0.261 223 E C -0.465 176.208 176.600 0.122 0.000 1.074 223 E CA 0.037 56.503 56.400 0.111 0.000 0.917 223 E CB 0.654 30.405 29.700 0.084 0.000 0.965 223 E HN 0.446 nan 8.360 nan 0.000 0.433 224 L N 2.271 123.598 121.223 0.173 0.000 2.282 224 L HA 0.216 4.546 4.340 -0.017 0.000 0.288 224 L C 1.041 177.986 176.870 0.124 0.000 1.033 224 L CA -0.193 54.743 54.840 0.159 0.000 0.807 224 L CB 1.525 43.714 42.059 0.217 0.000 1.209 224 L HN 0.639 nan 8.230 nan 0.000 0.423 225 T N 0.739 115.341 114.554 0.080 0.000 3.000 225 T HA 0.035 4.375 4.350 -0.017 0.000 0.248 225 T C 0.609 175.332 174.700 0.038 0.000 1.034 225 T CA 0.242 62.376 62.100 0.056 0.000 1.060 225 T CB 0.314 69.205 68.868 0.038 0.000 0.983 225 T HN 0.574 nan 8.240 nan 0.000 0.482 226 Q N 1.057 120.876 119.800 0.032 0.000 2.299 226 Q HA 0.160 4.490 4.340 -0.017 0.000 0.246 226 Q C -0.499 175.497 176.000 -0.006 0.000 0.935 226 Q CA -0.096 55.714 55.803 0.012 0.000 0.887 226 Q CB 0.449 29.194 28.738 0.011 0.000 1.223 226 Q HN 0.311 nan 8.270 nan 0.000 0.439 227 D N 1.966 122.354 120.400 -0.020 0.000 2.713 227 D HA -0.211 4.419 4.640 -0.017 0.000 0.231 227 D C -0.727 175.538 176.300 -0.060 0.000 1.173 227 D CA 0.868 54.840 54.000 -0.046 0.000 0.628 227 D CB -0.352 40.405 40.800 -0.071 0.000 1.033 227 D HN 0.408 nan 8.370 nan 0.000 0.419 228 M N 1.400 120.991 119.600 -0.015 0.000 2.022 228 M HA 0.195 4.665 4.480 -0.017 0.000 0.298 228 M C -0.528 175.801 176.300 0.048 0.000 0.909 228 M CA -0.313 54.997 55.300 0.017 0.000 0.914 228 M CB 1.319 33.962 32.600 0.070 0.000 1.486 228 M HN -0.017 nan 8.290 nan 0.000 0.415 229 E N 3.705 123.949 120.200 0.072 0.000 2.227 229 E HA 0.420 4.760 4.350 -0.017 0.000 0.282 229 E C -1.732 174.908 176.600 0.066 0.000 1.015 229 E CA -0.554 55.895 56.400 0.082 0.000 0.823 229 E CB 1.305 31.092 29.700 0.145 0.000 1.081 229 E HN 0.630 nan 8.360 nan 0.000 0.396 230 L N 5.842 127.024 121.223 -0.068 0.000 2.325 230 L HA 0.375 4.705 4.340 -0.017 0.000 0.281 230 L C -0.960 175.690 176.870 -0.367 0.000 1.004 230 L CA -0.649 54.079 54.840 -0.186 0.000 0.823 230 L CB 1.612 43.611 42.059 -0.100 0.000 1.236 230 L HN 0.421 nan 8.230 nan 0.000 0.415 231 V N 4.467 123.942 119.914 -0.732 0.000 2.837 231 V HA 0.358 4.468 4.120 -0.017 0.000 0.310 231 V C 0.150 175.979 176.094 -0.441 0.000 1.059 231 V CA -0.632 61.228 62.300 -0.733 0.000 1.004 231 V CB 1.807 32.796 31.823 -1.389 0.000 1.045 231 V HN 0.907 nan 8.190 nan 0.000 0.465 232 E N 2.948 122.985 120.200 -0.272 0.000 2.351 232 E HA 0.056 4.396 4.350 -0.017 0.000 0.266 232 E C -0.210 176.334 176.600 -0.092 0.000 1.031 232 E CA -0.312 56.002 56.400 -0.143 0.000 0.911 232 E CB 0.455 30.106 29.700 -0.080 0.000 0.986 232 E HN 0.799 nan 8.360 nan 0.000 0.446 233 T N 5.522 120.057 114.554 -0.032 0.000 2.867 233 T HA -0.064 4.276 4.350 -0.017 0.000 0.290 233 T C 0.156 174.938 174.700 0.137 0.000 1.025 233 T CA 0.538 62.692 62.100 0.089 0.000 1.146 233 T CB -0.017 68.921 68.868 0.117 0.000 1.024 233 T HN 0.494 nan 8.240 nan 0.000 0.519 234 R N 3.833 124.449 120.500 0.194 0.000 2.854 234 R HA 0.658 4.988 4.340 -0.017 0.000 0.271 234 R C -3.097 173.335 176.300 0.221 0.000 0.996 234 R CA -2.538 53.675 56.100 0.189 0.000 0.961 234 R CB 1.191 31.567 30.300 0.127 0.000 1.182 234 R HN 0.261 nan 8.270 nan 0.000 0.479 235 P HA 0.089 nan 4.420 nan 0.000 0.286 235 P C -0.106 177.097 177.300 -0.161 0.000 1.269 235 P CA -0.201 62.802 63.100 -0.161 0.000 0.787 235 P CB 1.782 33.412 31.700 -0.117 0.000 0.920 236 A N 3.636 126.293 122.820 -0.273 0.000 1.969 236 A HA 0.180 4.490 4.320 -0.017 0.000 0.218 236 A C 1.694 179.199 177.584 -0.133 0.000 1.169 236 A CA 1.870 53.810 52.037 -0.162 0.000 0.635 236 A CB -1.330 17.557 19.000 -0.188 0.000 0.810 236 A HN 0.694 nan 8.150 nan 0.000 0.445 237 G N -0.795 107.898 108.800 -0.179 0.000 2.229 237 G HA2 -0.181 3.769 3.960 -0.017 0.000 0.189 237 G HA3 -0.181 3.769 3.960 -0.017 0.000 0.189 237 G C 0.114 174.938 174.900 -0.127 0.000 1.000 237 G CA 0.714 45.739 45.100 -0.125 0.000 0.663 237 G HN 0.876 nan 8.290 nan 0.000 0.493 238 D N -0.511 119.794 120.400 -0.158 0.000 2.650 238 D HA 0.465 5.095 4.640 -0.017 0.000 0.265 238 D C 1.520 177.719 176.300 -0.168 0.000 1.339 238 D CA 0.386 54.306 54.000 -0.133 0.000 0.816 238 D CB -0.178 40.561 40.800 -0.100 0.000 1.091 238 D HN 1.513 nan 8.370 nan 0.000 0.483 239 G N 0.411 109.067 108.800 -0.239 0.000 2.234 239 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.235 239 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.235 239 G C 0.557 175.257 174.900 -0.334 0.000 0.997 239 G CA 0.398 45.338 45.100 -0.266 0.000 0.623 239 G HN 0.824 nan 8.290 nan 0.000 0.514 240 T N -1.032 113.319 114.554 -0.339 0.000 2.912 240 T HA 0.779 5.119 4.350 -0.017 0.000 0.280 240 T C -0.130 174.184 174.700 -0.644 0.000 0.989 240 T CA -0.613 61.328 62.100 -0.265 0.000 0.995 240 T CB 2.006 70.785 68.868 -0.149 0.000 1.077 240 T HN 0.417 nan 8.240 nan 0.000 0.531 241 F N -0.310 119.366 119.950 -0.455 0.000 2.598 241 F HA 0.615 5.131 4.527 -0.017 0.000 0.327 241 F C 0.426 175.688 175.800 -0.897 0.000 1.057 241 F CA -1.022 56.641 58.000 -0.563 0.000 0.957 241 F CB 2.228 40.982 39.000 -0.411 0.000 1.278 241 F HN 0.571 nan 8.300 nan 0.000 0.484 242 Q N 0.919 120.656 119.800 -0.106 0.000 2.451 242 Q HA 0.691 5.021 4.340 -0.017 0.000 0.281 242 Q C -1.352 174.889 176.000 0.400 0.000 1.099 242 Q CA -1.297 54.621 55.803 0.192 0.000 0.806 242 Q CB 3.798 32.710 28.738 0.290 0.000 1.419 242 Q HN 0.552 nan 8.270 nan 0.000 0.427 243 K N 1.097 121.787 120.400 0.483 0.000 2.625 243 K HA 0.472 4.782 4.320 -0.017 0.000 0.284 243 K C -2.040 174.605 176.600 0.075 0.000 0.984 243 K CA -0.610 55.780 56.287 0.171 0.000 0.865 243 K CB 1.876 34.489 32.500 0.189 0.000 1.468 243 K HN 0.781 nan 8.250 nan 0.000 0.407 244 W N 0.375 121.526 121.300 -0.248 0.000 3.118 244 W HA 0.787 5.438 4.660 -0.015 0.000 0.328 244 W C -1.998 174.362 176.519 -0.266 0.000 1.239 244 W CA -1.069 55.991 57.345 -0.475 0.000 1.176 244 W CB 1.345 30.058 29.460 -1.245 0.000 1.433 244 W HN 0.681 nan 8.180 nan 0.000 0.562 245 A N 2.354 125.355 122.820 0.302 0.000 2.353 245 A HA 0.652 4.962 4.320 -0.017 0.000 0.299 245 A C -0.552 177.386 177.584 0.590 0.000 1.089 245 A CA -0.475 51.785 52.037 0.372 0.000 0.736 245 A CB 1.267 20.391 19.000 0.207 0.000 1.195 245 A HN 0.775 nan 8.150 nan 0.000 0.447 246 S N 1.041 117.020 115.700 0.465 0.000 2.537 246 S HA 0.828 5.288 4.470 -0.017 0.000 0.301 246 S C -0.624 173.918 174.600 -0.096 0.000 1.092 246 S CA -0.682 57.596 58.200 0.129 0.000 1.048 246 S CB 1.669 64.869 63.200 0.001 0.000 1.053 246 S HN 1.912 nan 8.310 nan 0.000 0.501 247 V N 2.147 121.785 119.914 -0.459 0.000 2.808 247 V HA 0.564 4.674 4.120 -0.017 0.000 0.308 247 V C -1.201 174.576 176.094 -0.530 0.000 1.099 247 V CA -0.744 61.244 62.300 -0.519 0.000 0.920 247 V CB 2.122 33.462 31.823 -0.805 0.000 1.014 247 V HN 0.935 nan 8.190 nan 0.000 0.425 248 V N 7.233 126.924 119.914 -0.372 0.000 2.405 248 V HA 0.369 4.479 4.120 -0.017 0.000 0.264 248 V C 0.163 176.016 176.094 -0.402 0.000 1.048 248 V CA -0.021 62.073 62.300 -0.343 0.000 0.966 248 V CB 1.144 32.839 31.823 -0.214 0.000 1.015 248 V HN 0.644 nan 8.190 nan 0.000 0.477 249 V N 8.198 127.820 119.914 -0.486 0.000 2.581 249 V HA 0.425 4.535 4.120 -0.017 0.000 0.303 249 V C -2.258 173.674 176.094 -0.270 0.000 1.041 249 V CA -2.228 59.763 62.300 -0.516 0.000 0.907 249 V CB 2.424 33.766 31.823 -0.801 0.000 0.994 249 V HN 0.690 nan 8.190 nan 0.000 0.442 250 P HA 0.105 nan 4.420 nan 0.000 0.268 250 P C -0.279 177.009 177.300 -0.020 0.000 1.204 250 P CA -0.092 62.981 63.100 -0.044 0.000 0.768 250 P CB 0.417 32.132 31.700 0.024 0.000 0.842 251 L N 3.350 124.568 121.223 -0.009 0.000 2.513 251 L HA 0.177 4.507 4.340 -0.017 0.000 0.272 251 L C 1.296 178.206 176.870 0.067 0.000 1.187 251 L CA 1.196 56.055 54.840 0.031 0.000 0.895 251 L CB -0.713 41.363 42.059 0.028 0.000 1.147 251 L HN 0.806 nan 8.230 nan 0.000 0.483 252 G N 3.605 112.470 108.800 0.108 0.000 2.194 252 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.236 252 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.236 252 G C 0.793 175.777 174.900 0.141 0.000 0.987 252 G CA 0.368 45.540 45.100 0.121 0.000 0.635 252 G HN 0.685 nan 8.290 nan 0.000 0.520 253 K N -0.015 120.482 120.400 0.161 0.000 2.402 253 K HA 0.277 4.587 4.320 -0.017 0.000 0.204 253 K C 1.664 178.460 176.600 0.327 0.000 1.056 253 K CA 0.338 56.751 56.287 0.209 0.000 1.069 253 K CB 0.399 33.026 32.500 0.212 0.000 0.888 253 K HN 0.328 nan 8.250 nan 0.000 0.546 254 E N 1.436 121.818 120.200 0.303 0.000 2.113 254 E HA -0.276 4.064 4.350 -0.017 0.000 0.210 254 E C 1.646 178.530 176.600 0.473 0.000 1.040 254 E CA 1.550 58.170 56.400 0.367 0.000 0.847 254 E CB -0.060 29.865 29.700 0.375 0.000 0.755 254 E HN 0.146 nan 8.360 nan 0.000 0.459 255 Q N 0.191 120.204 119.800 0.356 0.000 2.325 255 Q HA -0.151 4.179 4.340 -0.017 0.000 0.211 255 Q C 0.977 177.095 176.000 0.197 0.000 0.988 255 Q CA 0.958 56.920 55.803 0.265 0.000 0.887 255 Q CB -0.364 28.479 28.738 0.175 0.000 0.915 255 Q HN 0.380 nan 8.270 nan 0.000 0.440 256 N N -0.530 118.254 118.700 0.141 0.000 2.322 256 N HA 0.010 4.740 4.740 -0.017 0.000 0.194 256 N C -0.623 174.748 175.510 -0.231 0.000 1.126 256 N CA 0.178 53.186 53.050 -0.070 0.000 0.845 256 N CB 0.289 38.666 38.487 -0.183 0.000 0.976 256 N HN 0.244 nan 8.380 nan 0.000 0.475 257 Y N 0.223 120.635 120.300 0.186 0.000 2.409 257 Y HA 0.347 4.886 4.550 -0.018 0.000 0.339 257 Y C 0.803 176.958 175.900 0.425 0.000 1.033 257 Y CA -0.897 57.374 58.100 0.284 0.000 1.094 257 Y CB 1.648 40.219 38.460 0.186 0.000 1.210 257 Y HN -0.177 nan 8.280 nan 0.000 0.456 258 T N -0.986 113.900 114.554 0.553 0.000 2.900 258 T HA 0.536 4.876 4.350 -0.017 0.000 0.295 258 T C -1.013 173.643 174.700 -0.072 0.000 1.044 258 T CA -0.844 61.421 62.100 0.276 0.000 0.995 258 T CB 1.280 70.216 68.868 0.113 0.000 1.072 258 T HN 0.790 nan 8.240 nan 0.000 0.473 259 c N 2.360 120.692 118.600 -0.445 0.000 2.391 259 c HA 0.849 5.409 4.570 -0.017 0.000 0.339 259 c C -0.354 173.484 174.090 -0.420 0.000 1.205 259 c CA -0.520 55.294 56.329 -0.858 0.000 1.937 259 c CB 0.312 42.196 42.510 -1.042 0.000 2.341 259 c HN 1.035 nan 8.230 nan 0.000 0.516 260 R N 3.413 123.679 120.500 -0.390 0.000 2.621 260 R HA 0.682 5.012 4.340 -0.017 0.000 0.284 260 R C -1.744 174.364 176.300 -0.321 0.000 0.998 260 R CA -0.574 55.324 56.100 -0.336 0.000 0.895 260 R CB 2.260 32.373 30.300 -0.313 0.000 1.195 260 R HN 0.584 nan 8.270 nan 0.000 0.450 261 V N 3.792 123.488 119.914 -0.363 0.000 2.444 261 V HA 0.421 4.531 4.120 -0.017 0.000 0.294 261 V C -1.206 174.709 176.094 -0.299 0.000 1.022 261 V CA -0.844 61.313 62.300 -0.239 0.000 0.850 261 V CB 1.306 33.030 31.823 -0.165 0.000 0.992 261 V HN 0.609 nan 8.190 nan 0.000 0.426 262 Y N 3.528 123.781 120.300 -0.078 0.000 2.341 262 Y HA 0.746 5.287 4.550 -0.015 0.000 0.338 262 Y C -0.042 175.846 175.900 -0.019 0.000 0.965 262 Y CA -0.485 57.586 58.100 -0.048 0.000 1.108 262 Y CB 1.711 40.131 38.460 -0.065 0.000 1.180 262 Y HN 0.809 nan 8.280 nan 0.000 0.458 263 H N 0.272 119.357 119.070 0.025 0.000 3.085 263 H HA 0.243 4.790 4.556 -0.015 0.000 0.356 263 H C 0.507 175.834 175.328 -0.002 0.000 1.178 263 H CA -0.515 55.512 56.048 -0.035 0.000 1.214 263 H CB 1.562 31.267 29.762 -0.096 0.000 1.881 263 H HN 0.743 nan 8.280 nan 0.000 0.538 264 E N 2.554 122.436 120.200 -0.529 0.000 2.132 264 E HA -0.245 4.095 4.350 -0.017 0.000 0.218 264 E C 1.541 178.129 176.600 -0.020 0.000 1.058 264 E CA 1.913 58.152 56.400 -0.268 0.000 0.882 264 E CB -0.276 29.213 29.700 -0.351 0.000 0.774 264 E HN 0.790 nan 8.360 nan 0.000 0.467 265 G N 0.083 108.988 108.800 0.175 0.000 2.848 265 G HA2 0.027 3.977 3.960 -0.017 0.000 0.208 265 G HA3 0.027 3.977 3.960 -0.017 0.000 0.208 265 G C 0.387 175.392 174.900 0.174 0.000 1.152 265 G CA -0.157 45.075 45.100 0.220 0.000 0.789 265 G HN 0.008 nan 8.290 nan 0.000 0.531 266 L N 0.626 121.945 121.223 0.159 0.000 2.265 266 L HA 0.238 4.568 4.340 -0.017 0.000 0.288 266 L C -1.123 175.783 176.870 0.059 0.000 1.058 266 L CA -1.776 53.122 54.840 0.096 0.000 0.809 266 L CB 1.903 44.008 42.059 0.077 0.000 1.179 266 L HN -0.053 nan 8.230 nan 0.000 0.429 267 P HA -0.171 nan 4.420 nan 0.000 0.216 267 P C -0.386 176.929 177.300 0.025 0.000 1.157 267 P CA 1.358 64.478 63.100 0.033 0.000 0.880 267 P CB 0.246 31.962 31.700 0.026 0.000 0.791 268 E N -2.648 117.560 120.200 0.013 0.000 2.429 268 E HA 0.471 4.811 4.350 -0.017 0.000 0.276 268 E C -3.068 173.503 176.600 -0.048 0.000 0.953 268 E CA -2.770 53.628 56.400 -0.004 0.000 0.787 268 E CB 0.595 30.288 29.700 -0.010 0.000 1.307 268 E HN -0.200 nan 8.360 nan 0.000 0.458 269 P HA 0.079 nan 4.420 nan 0.000 0.269 269 P C -0.576 176.583 177.300 -0.235 0.000 1.209 269 P CA -0.021 62.897 63.100 -0.303 0.000 0.776 269 P CB 0.421 31.723 31.700 -0.662 0.000 0.876 270 L N 2.308 123.388 121.223 -0.237 0.000 2.305 270 L HA 0.337 4.667 4.340 -0.017 0.000 0.281 270 L C 0.324 177.081 176.870 -0.188 0.000 1.085 270 L CA 0.171 54.919 54.840 -0.153 0.000 0.813 270 L CB 0.613 42.609 42.059 -0.104 0.000 1.157 270 L HN 0.324 nan 8.230 nan 0.000 0.436 271 T N 5.108 119.589 114.554 -0.123 0.000 2.840 271 T HA 0.684 5.024 4.350 -0.017 0.000 0.287 271 T C -0.470 174.199 174.700 -0.052 0.000 0.991 271 T CA -0.502 61.532 62.100 -0.110 0.000 0.964 271 T CB 1.357 70.174 68.868 -0.085 0.000 0.954 271 T HN 0.473 nan 8.240 nan 0.000 0.438 272 L N 0.507 121.701 121.223 -0.048 0.000 2.479 272 L HA 0.842 5.172 4.340 -0.017 0.000 0.255 272 L C -0.881 176.040 176.870 0.085 0.000 1.026 272 L CA -1.398 53.458 54.840 0.027 0.000 0.842 272 L CB 2.217 44.306 42.059 0.050 0.000 1.444 272 L HN 0.348 nan 8.230 nan 0.000 0.409 273 R N -0.300 120.302 120.500 0.171 0.000 2.950 273 R HA 0.362 4.692 4.340 -0.017 0.000 0.253 273 R C -1.722 174.806 176.300 0.381 0.000 1.168 273 R CA -0.743 55.538 56.100 0.301 0.000 1.014 273 R CB 1.556 32.012 30.300 0.260 0.000 1.228 273 R HN 0.766 nan 8.270 nan 0.000 0.487 274 W N 2.867 124.313 121.300 0.243 0.000 2.659 274 W HA 0.154 4.808 4.660 -0.010 0.000 0.342 274 W C -0.156 176.450 176.519 0.144 0.000 1.287 274 W CA 0.734 58.207 57.345 0.213 0.000 1.460 274 W CB -0.455 29.140 29.460 0.226 0.000 1.503 274 W HN 0.501 nan 8.180 nan 0.000 0.483 275 E N 0.000 120.183 120.200 -0.028 0.000 2.725 275 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 275 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 275 E CB 0.000 29.590 29.700 -0.184 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440