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 3o3d_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 0.279 115.845 115.700 -0.224 0.000 2.646 2 S HA 0.718 5.189 4.470 0.001 0.000 0.276 2 S C -0.749 173.537 174.600 -0.523 0.000 1.222 2 S CA -0.422 57.636 58.200 -0.237 0.000 1.014 2 S CB 0.468 63.593 63.200 -0.123 0.000 0.991 2 S HN 0.503 nan 8.310 nan 0.000 0.533 3 H N 0.287 119.322 119.070 -0.059 0.000 2.985 3 H HA 0.537 5.094 4.556 0.001 0.000 0.360 3 H C -0.861 174.434 175.328 -0.055 0.000 1.221 3 H CA -0.630 55.364 56.048 -0.089 0.000 1.121 3 H CB 1.719 31.346 29.762 -0.225 0.000 1.854 3 H HN 0.698 nan 8.280 nan 0.000 0.551 4 S N 1.069 116.845 115.700 0.127 0.000 2.569 4 S HA 0.641 5.112 4.470 0.001 0.000 0.280 4 S C -0.630 174.050 174.600 0.135 0.000 1.111 4 S CA -0.929 57.336 58.200 0.107 0.000 0.887 4 S CB 2.650 65.894 63.200 0.074 0.000 1.095 4 S HN 0.602 nan 8.310 nan 0.000 0.476 5 M N 2.096 121.789 119.600 0.155 0.000 2.321 5 M HA 0.667 5.148 4.480 0.001 0.000 0.315 5 M C -1.321 175.065 176.300 0.144 0.000 1.052 5 M CA -0.366 55.048 55.300 0.191 0.000 0.936 5 M CB 1.681 34.429 32.600 0.247 0.000 1.639 5 M HN 0.915 nan 8.290 nan 0.000 0.433 6 R N 2.537 123.064 120.500 0.045 0.000 2.725 6 R HA 0.581 4.922 4.340 0.001 0.000 0.277 6 R C -2.099 173.935 176.300 -0.443 0.000 0.987 6 R CA -0.412 55.575 56.100 -0.188 0.000 0.901 6 R CB 2.253 32.344 30.300 -0.348 0.000 1.207 6 R HN 0.652 nan 8.270 nan 0.000 0.463 7 Y N 1.620 121.616 120.300 -0.507 0.000 2.409 7 Y HA 0.524 5.074 4.550 0.001 0.000 0.343 7 Y C -0.750 174.503 175.900 -1.077 0.000 0.973 7 Y CA -0.541 57.143 58.100 -0.693 0.000 1.064 7 Y CB 1.551 39.586 38.460 -0.709 0.000 1.207 7 Y HN 0.387 nan 8.280 nan 0.000 0.452 8 F N 3.189 122.771 119.950 -0.613 0.000 2.529 8 F HA 0.613 5.141 4.527 0.001 0.000 0.320 8 F C -1.185 174.155 175.800 -0.767 0.000 1.118 8 F CA -1.033 56.692 58.000 -0.458 0.000 0.915 8 F CB 1.327 40.195 39.000 -0.219 0.000 1.161 8 F HN 0.209 nan 8.300 nan 0.000 0.445 9 F N 0.582 120.587 119.950 0.093 0.000 2.547 9 F HA 0.623 5.151 4.527 0.001 0.000 0.316 9 F C -0.243 175.512 175.800 -0.075 0.000 1.121 9 F CA -0.857 57.139 58.000 -0.007 0.000 0.911 9 F CB 2.440 41.583 39.000 0.239 0.000 1.179 9 F HN 0.210 nan 8.300 nan 0.000 0.443 10 T N 1.616 116.153 114.554 -0.029 0.000 2.841 10 T HA 0.561 4.911 4.350 0.001 0.000 0.285 10 T C -0.787 173.916 174.700 0.004 0.000 0.991 10 T CA -0.803 61.278 62.100 -0.033 0.000 0.966 10 T CB 1.578 70.419 68.868 -0.044 0.000 0.962 10 T HN 0.462 nan 8.240 nan 0.000 0.438 11 S N 1.997 117.716 115.700 0.032 0.000 2.502 11 S HA 0.706 5.177 4.470 0.001 0.000 0.304 11 S C -0.649 174.018 174.600 0.111 0.000 1.097 11 S CA -0.692 57.602 58.200 0.157 0.000 1.045 11 S CB 1.460 64.801 63.200 0.236 0.000 1.019 11 S HN 0.516 nan 8.310 nan 0.000 0.481 12 V N 3.197 123.182 119.914 0.118 0.000 2.483 12 V HA 0.475 4.595 4.120 0.001 0.000 0.297 12 V C 0.203 176.355 176.094 0.097 0.000 1.027 12 V CA -0.909 61.442 62.300 0.085 0.000 0.855 12 V CB 1.762 33.611 31.823 0.043 0.000 0.995 12 V HN 0.975 nan 8.190 nan 0.000 0.424 13 S N 4.894 120.659 115.700 0.109 0.000 2.592 13 S HA 0.607 5.078 4.470 0.001 0.000 0.271 13 S C 0.059 174.698 174.600 0.065 0.000 1.326 13 S CA -0.706 57.555 58.200 0.103 0.000 1.024 13 S CB 0.624 63.908 63.200 0.139 0.000 0.921 13 S HN 0.890 nan 8.310 nan 0.000 0.527 14 R N -0.133 120.402 120.500 0.058 0.000 2.818 14 R HA 0.357 4.697 4.340 0.001 0.000 0.258 14 R C -3.417 172.904 176.300 0.036 0.000 1.797 14 R CA -1.660 54.461 56.100 0.036 0.000 1.532 14 R CB 0.031 30.348 30.300 0.029 0.000 1.413 14 R HN 0.345 nan 8.270 nan 0.000 0.622 15 P HA 0.040 nan 4.420 nan 0.000 0.261 15 P C 0.936 178.252 177.300 0.027 0.000 1.203 15 P CA 1.319 64.442 63.100 0.039 0.000 0.767 15 P CB 0.932 32.659 31.700 0.045 0.000 0.785 16 G N 3.593 112.409 108.800 0.025 0.000 2.199 16 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 16 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 16 G C 0.814 175.724 174.900 0.017 0.000 0.982 16 G CA -0.190 44.921 45.100 0.019 0.000 0.632 16 G HN 0.541 nan 8.290 nan 0.000 0.529 17 R N 0.071 120.583 120.500 0.019 0.000 2.629 17 R HA 0.521 4.861 4.340 0.001 0.000 0.386 17 R C 0.971 177.285 176.300 0.022 0.000 1.071 17 R CA 0.673 56.783 56.100 0.017 0.000 1.104 17 R CB 0.775 31.083 30.300 0.013 0.000 1.370 17 R HN 1.420 nan 8.270 nan 0.000 0.574 18 G N 0.663 109.479 108.800 0.027 0.000 2.384 18 G HA2 -0.174 3.787 3.960 0.001 0.000 0.668 18 G HA3 -0.174 3.787 3.960 0.001 0.000 0.668 18 G C -1.191 173.734 174.900 0.042 0.000 1.280 18 G CA -1.078 44.041 45.100 0.032 0.000 0.992 18 G HN 0.087 nan 8.290 nan 0.000 0.512 19 E N 0.827 121.056 120.200 0.048 0.000 2.422 19 E HA 0.470 4.820 4.350 0.001 0.000 0.260 19 E C -1.849 174.798 176.600 0.079 0.000 1.108 19 E CA -0.632 55.804 56.400 0.060 0.000 0.943 19 E CB 0.219 29.956 29.700 0.061 0.000 0.961 19 E HN 0.340 nan 8.360 nan 0.000 0.443 20 P HA 0.031 nan 4.420 nan 0.000 0.266 20 P C -0.920 176.474 177.300 0.158 0.000 1.195 20 P CA -0.005 63.169 63.100 0.123 0.000 0.768 20 P CB 0.493 32.279 31.700 0.143 0.000 0.838 21 R N 3.198 123.784 120.500 0.142 0.000 2.389 21 R HA 0.396 4.736 4.340 0.001 0.000 0.295 21 R C -1.421 175.027 176.300 0.246 0.000 1.075 21 R CA 0.032 56.223 56.100 0.151 0.000 1.005 21 R CB -0.634 29.713 30.300 0.080 0.000 0.987 21 R HN 0.378 nan 8.270 nan 0.000 0.452 22 F N 5.912 125.938 119.950 0.127 0.000 2.518 22 F HA 0.582 5.109 4.527 0.001 0.000 0.323 22 F C -1.327 174.597 175.800 0.206 0.000 1.129 22 F CA -1.000 57.114 58.000 0.190 0.000 0.920 22 F CB 1.081 40.241 39.000 0.267 0.000 1.160 22 F HN 0.442 nan 8.300 nan 0.000 0.440 23 I N 5.774 126.050 120.570 -0.491 0.000 2.499 23 I HA 0.679 4.849 4.170 0.001 0.000 0.288 23 I C -0.806 174.969 176.117 -0.569 0.000 1.048 23 I CA -0.819 60.246 61.300 -0.391 0.000 1.062 23 I CB 1.929 39.822 38.000 -0.179 0.000 1.238 23 I HN 0.774 nan 8.210 nan 0.000 0.426 24 A N 6.246 128.824 122.820 -0.404 0.000 2.365 24 A HA 0.928 5.249 4.320 0.001 0.000 0.318 24 A C -0.769 176.694 177.584 -0.201 0.000 1.091 24 A CA -0.585 51.246 52.037 -0.344 0.000 0.763 24 A CB 1.666 20.597 19.000 -0.115 0.000 1.248 24 A HN 0.613 nan 8.150 nan 0.000 0.442 25 V N -0.637 119.145 119.914 -0.220 0.000 2.925 25 V HA 0.983 5.104 4.120 0.001 0.000 0.311 25 V C 0.038 176.061 176.094 -0.119 0.000 1.104 25 V CA -0.143 62.076 62.300 -0.135 0.000 0.954 25 V CB 1.483 33.279 31.823 -0.044 0.000 1.022 25 V HN 1.497 nan 8.190 nan 0.000 0.427 26 G N 1.517 110.094 108.800 -0.371 0.000 2.452 26 G HA2 0.723 4.684 3.960 0.001 0.000 0.324 26 G HA3 0.723 4.684 3.960 0.001 0.000 0.324 26 G C -2.045 172.572 174.900 -0.472 0.000 1.214 26 G CA -0.684 44.014 45.100 -0.671 0.000 0.947 26 G HN 0.689 nan 8.290 nan 0.000 0.478 27 Y N 0.125 120.442 120.300 0.028 0.000 2.512 27 Y HA 0.527 5.078 4.550 0.001 0.000 0.348 27 Y C -0.176 175.984 175.900 0.435 0.000 0.990 27 Y CA -0.739 57.565 58.100 0.341 0.000 1.033 27 Y CB 2.944 41.584 38.460 0.301 0.000 1.259 27 Y HN 0.386 nan 8.280 nan 0.000 0.461 28 V N 4.252 124.510 119.914 0.573 0.000 2.409 28 V HA 0.304 4.425 4.120 0.001 0.000 0.291 28 V C -0.238 176.074 176.094 0.365 0.000 1.020 28 V CA -0.778 61.727 62.300 0.341 0.000 0.848 28 V CB 0.992 32.896 31.823 0.135 0.000 0.990 28 V HN 0.986 nan 8.190 nan 0.000 0.430 29 D N 3.269 123.841 120.400 0.286 0.000 3.608 29 D HA -0.238 4.402 4.640 0.001 0.000 0.152 29 D C 0.499 176.983 176.300 0.308 0.000 0.971 29 D CA 1.787 55.938 54.000 0.252 0.000 1.072 29 D CB -0.302 40.670 40.800 0.287 0.000 0.507 29 D HN 0.717 nan 8.370 nan 0.000 0.520 30 D N 0.754 121.371 120.400 0.362 0.000 2.395 30 D HA 0.138 4.779 4.640 0.001 0.000 0.226 30 D C -0.231 176.513 176.300 0.740 0.000 1.146 30 D CA 0.444 54.719 54.000 0.457 0.000 0.830 30 D CB 0.195 41.146 40.800 0.252 0.000 0.958 30 D HN 0.050 nan 8.370 nan 0.000 0.501 31 T N 0.906 115.874 114.554 0.689 0.000 2.786 31 T HA 0.164 4.515 4.350 0.001 0.000 0.283 31 T C -0.006 174.885 174.700 0.317 0.000 0.992 31 T CA -0.556 61.851 62.100 0.512 0.000 0.954 31 T CB 2.541 71.693 68.868 0.473 0.000 0.934 31 T HN -0.046 nan 8.240 nan 0.000 0.440 32 Q N 2.331 122.070 119.800 -0.102 0.000 2.352 32 Q HA 0.293 4.634 4.340 0.001 0.000 0.260 32 Q C -0.153 175.725 176.000 -0.202 0.000 0.976 32 Q CA -0.058 55.371 55.803 -0.623 0.000 0.881 32 Q CB 0.364 28.621 28.738 -0.801 0.000 1.235 32 Q HN 0.829 nan 8.270 nan 0.000 0.419 33 F N 1.931 121.641 119.950 -0.400 0.000 2.819 33 F HA 0.302 4.830 4.527 0.001 0.000 0.325 33 F C -0.542 175.097 175.800 -0.268 0.000 1.041 33 F CA -0.390 57.338 58.000 -0.452 0.000 1.184 33 F CB 0.333 38.934 39.000 -0.665 0.000 1.019 33 F HN 0.185 nan 8.300 nan 0.000 0.590 34 V N 0.590 120.065 119.914 -0.732 0.000 3.114 34 V HA 0.870 4.991 4.120 0.001 0.000 0.308 34 V C -0.928 175.010 176.094 -0.260 0.000 1.168 34 V CA -1.209 60.878 62.300 -0.354 0.000 1.015 34 V CB 1.908 33.571 31.823 -0.267 0.000 1.050 34 V HN 0.573 nan 8.190 nan 0.000 0.433 35 R N 1.601 122.050 120.500 -0.085 0.000 2.707 35 R HA 0.847 5.188 4.340 0.001 0.000 0.272 35 R C -2.093 174.272 176.300 0.107 0.000 1.011 35 R CA -0.618 55.456 56.100 -0.045 0.000 0.893 35 R CB 2.096 32.340 30.300 -0.093 0.000 1.233 35 R HN 0.875 nan 8.270 nan 0.000 0.464 36 F N 1.465 121.386 119.950 -0.048 0.000 2.569 36 F HA 0.477 5.005 4.527 0.001 0.000 0.312 36 F C -1.613 174.181 175.800 -0.010 0.000 1.109 36 F CA -0.661 57.352 58.000 0.022 0.000 0.919 36 F CB 2.390 41.469 39.000 0.132 0.000 1.211 36 F HN 0.744 nan 8.300 nan 0.000 0.446 37 D N 2.560 122.600 120.400 -0.600 0.000 2.593 37 D HA 0.194 4.835 4.640 0.001 0.000 0.251 37 D C 0.579 176.524 176.300 -0.591 0.000 1.140 37 D CA -0.041 53.724 54.000 -0.392 0.000 0.855 37 D CB 2.119 42.774 40.800 -0.241 0.000 1.267 37 D HN 0.522 nan 8.370 nan 0.000 0.532 38 S N 2.639 118.247 115.700 -0.155 0.000 2.419 38 S HA -0.173 4.298 4.470 0.001 0.000 0.235 38 S C 0.962 175.544 174.600 -0.030 0.000 1.019 38 S CA 0.949 59.175 58.200 0.043 0.000 0.982 38 S CB 0.025 63.430 63.200 0.343 0.000 0.789 38 S HN 0.420 nan 8.310 nan 0.000 0.490 39 D N 1.893 122.260 120.400 -0.055 0.000 2.349 39 D HA 0.427 5.068 4.640 0.001 0.000 0.215 39 D C 0.855 177.104 176.300 -0.086 0.000 1.016 39 D CA 0.595 54.567 54.000 -0.047 0.000 0.870 39 D CB 0.067 40.851 40.800 -0.028 0.000 0.917 39 D HN 0.612 nan 8.370 nan 0.000 0.524 40 A N 0.306 123.033 122.820 -0.154 0.000 2.313 40 A HA 0.538 4.859 4.320 0.001 0.000 0.261 40 A C 1.507 179.021 177.584 -0.117 0.000 1.090 40 A CA 0.296 52.246 52.037 -0.145 0.000 0.807 40 A CB 0.636 19.521 19.000 -0.191 0.000 1.055 40 A HN 0.116 nan 8.150 nan 0.000 0.492 41 A N 0.400 123.169 122.820 -0.086 0.000 1.968 41 A HA 0.005 4.326 4.320 0.001 0.000 0.217 41 A C 2.353 179.908 177.584 -0.049 0.000 1.169 41 A CA 2.042 54.045 52.037 -0.055 0.000 0.638 41 A CB -0.988 17.985 19.000 -0.044 0.000 0.812 41 A HN 1.612 nan 8.150 nan 0.000 0.446 42 S N -1.512 114.147 115.700 -0.068 0.000 2.402 42 S HA -0.160 4.311 4.470 0.001 0.000 0.229 42 S C 0.898 175.499 174.600 0.002 0.000 1.021 42 S CA 1.117 59.293 58.200 -0.040 0.000 0.974 42 S CB -0.316 62.851 63.200 -0.054 0.000 0.800 42 S HN 0.529 nan 8.310 nan 0.000 0.484 43 Q N 0.385 120.170 119.800 -0.024 0.000 2.461 43 Q HA -0.136 4.204 4.340 0.001 0.000 0.273 43 Q C -0.751 175.445 176.000 0.327 0.000 1.163 43 Q CA 0.966 56.841 55.803 0.119 0.000 0.929 43 Q CB -1.297 27.531 28.738 0.151 0.000 1.334 43 Q HN 0.637 nan 8.270 nan 0.000 0.499 44 R N -0.176 120.469 120.500 0.242 0.000 2.750 44 R HA 0.516 4.856 4.340 0.001 0.000 0.281 44 R C 0.228 176.778 176.300 0.417 0.000 0.972 44 R CA -1.332 54.944 56.100 0.294 0.000 0.912 44 R CB 0.920 31.295 30.300 0.126 0.000 1.187 44 R HN 0.157 nan 8.270 nan 0.000 0.464 45 M N 1.855 121.725 119.600 0.450 0.000 2.238 45 M HA 0.063 4.544 4.480 0.001 0.000 0.350 45 M C -0.437 176.056 176.300 0.321 0.000 1.321 45 M CA 1.152 56.709 55.300 0.428 0.000 1.097 45 M CB 0.277 33.096 32.600 0.366 0.000 1.713 45 M HN 0.366 nan 8.290 nan 0.000 0.455 46 E N 6.560 126.868 120.200 0.180 0.000 2.227 46 E HA 0.519 4.870 4.350 0.001 0.000 0.268 46 E C -2.522 174.056 176.600 -0.038 0.000 0.907 46 E CA -2.137 54.223 56.400 -0.068 0.000 0.786 46 E CB 1.305 30.946 29.700 -0.099 0.000 1.191 46 E HN 0.480 nan 8.360 nan 0.000 0.411 47 P HA 0.135 nan 4.420 nan 0.000 0.275 47 P C -0.245 176.985 177.300 -0.116 0.000 1.228 47 P CA -0.290 62.780 63.100 -0.049 0.000 0.786 47 P CB 0.931 32.523 31.700 -0.180 0.000 0.927 48 R N 0.540 120.955 120.500 -0.142 0.000 2.566 48 R HA 0.523 4.863 4.340 0.001 0.000 0.388 48 R C -0.146 176.006 176.300 -0.247 0.000 0.989 48 R CA -0.295 55.692 56.100 -0.189 0.000 1.164 48 R CB 0.698 30.876 30.300 -0.204 0.000 1.459 48 R HN 0.573 nan 8.270 nan 0.000 0.553 49 A N 1.013 123.622 122.820 -0.351 0.000 2.486 49 A HA 0.610 4.931 4.320 0.001 0.000 0.300 49 A C -2.201 175.087 177.584 -0.492 0.000 1.048 49 A CA -1.137 50.572 52.037 -0.548 0.000 0.696 49 A CB 1.916 20.210 19.000 -1.177 0.000 1.278 49 A HN -0.187 nan 8.150 nan 0.000 0.405 50 P HA -0.116 nan 4.420 nan 0.000 0.218 50 P C 1.262 178.534 177.300 -0.047 0.000 1.149 50 P CA 1.362 64.387 63.100 -0.125 0.000 0.817 50 P CB -0.129 31.566 31.700 -0.009 0.000 0.785 51 W N -0.953 120.363 121.300 0.027 0.000 2.800 51 W HA 0.155 4.816 4.660 0.001 0.000 0.249 51 W C 1.172 177.710 176.519 0.033 0.000 1.294 51 W CA -0.268 57.090 57.345 0.022 0.000 1.402 51 W CB -1.172 28.285 29.460 -0.005 0.000 1.126 51 W HN -0.142 nan 8.180 nan 0.000 0.652 52 I N 1.692 122.192 120.570 -0.116 0.000 3.419 52 I HA -0.035 4.136 4.170 0.001 0.000 0.286 52 I C 2.130 178.395 176.117 0.247 0.000 1.268 52 I CA 0.955 62.267 61.300 0.019 0.000 1.414 52 I CB -0.224 37.696 38.000 -0.133 0.000 1.074 52 I HN -0.137 nan 8.210 nan 0.000 0.457 53 E N 0.281 120.582 120.200 0.169 0.000 2.265 53 E HA -0.272 4.078 4.350 0.001 0.000 0.196 53 E C 1.833 178.583 176.600 0.250 0.000 0.996 53 E CA 1.175 57.692 56.400 0.194 0.000 0.832 53 E CB -0.123 29.602 29.700 0.042 0.000 0.756 53 E HN 0.703 nan 8.360 nan 0.000 0.491 54 Q N 0.932 120.856 119.800 0.207 0.000 2.369 54 Q HA -0.030 4.310 4.340 0.001 0.000 0.206 54 Q C 0.201 176.322 176.000 0.202 0.000 0.963 54 Q CA 0.494 56.405 55.803 0.179 0.000 0.894 54 Q CB -0.000 28.822 28.738 0.141 0.000 0.965 54 Q HN 0.034 nan 8.270 nan 0.000 0.475 55 E N 1.871 122.199 120.200 0.213 0.000 2.413 55 E HA 0.131 4.482 4.350 0.001 0.000 0.263 55 E C 0.276 177.068 176.600 0.319 0.000 1.015 55 E CA 0.640 57.090 56.400 0.083 0.000 0.916 55 E CB 0.678 30.055 29.700 -0.538 0.000 0.947 55 E HN 0.370 nan 8.360 nan 0.000 0.440 56 G N 2.538 111.481 108.800 0.239 0.000 2.543 56 G HA2 0.214 4.175 3.960 0.001 0.000 0.290 56 G HA3 0.214 4.175 3.960 0.001 0.000 0.290 56 G C -1.568 173.558 174.900 0.376 0.000 1.310 56 G CA -0.834 44.441 45.100 0.291 0.000 1.025 56 G HN 0.309 nan 8.290 nan 0.000 0.502 57 P HA -0.015 nan 4.420 nan 0.000 0.221 57 P C 1.051 178.502 177.300 0.251 0.000 1.150 57 P CA 0.992 64.280 63.100 0.313 0.000 0.800 57 P CB 0.364 32.187 31.700 0.206 0.000 0.787 58 E N -0.844 119.473 120.200 0.195 0.000 2.077 58 E HA -0.199 4.152 4.350 0.001 0.000 0.193 58 E C 2.085 178.750 176.600 0.109 0.000 0.989 58 E CA 1.039 57.523 56.400 0.140 0.000 0.800 58 E CB -1.132 28.649 29.700 0.136 0.000 0.746 58 E HN 0.289 nan 8.360 nan 0.000 0.452 59 Y N -0.555 119.737 120.300 -0.014 0.000 2.070 59 Y HA -0.273 4.277 4.550 0.001 0.000 0.280 59 Y C 1.682 177.424 175.900 -0.263 0.000 1.148 59 Y CA 1.852 59.829 58.100 -0.205 0.000 1.125 59 Y CB -0.382 37.872 38.460 -0.344 0.000 0.975 59 Y HN 0.083 nan 8.280 nan 0.000 0.492 60 W N 0.624 122.052 121.300 0.213 0.000 2.388 60 W HA -0.136 4.525 4.660 0.002 0.000 0.294 60 W C 2.124 178.647 176.519 0.007 0.000 1.212 60 W CA 0.977 58.384 57.345 0.103 0.000 1.271 60 W CB -0.343 29.217 29.460 0.167 0.000 1.126 60 W HN 0.072 nan 8.180 nan 0.000 0.535 61 D N -0.552 119.967 120.400 0.199 0.000 2.117 61 D HA -0.105 4.536 4.640 0.001 0.000 0.198 61 D C 2.404 178.708 176.300 0.006 0.000 0.982 61 D CA 1.794 55.857 54.000 0.106 0.000 0.828 61 D CB -1.021 39.835 40.800 0.093 0.000 0.967 61 D HN 0.209 nan 8.370 nan 0.000 0.464 62 G N 0.852 109.612 108.800 -0.066 0.000 2.394 62 G HA2 -0.197 3.764 3.960 0.001 0.000 0.215 62 G HA3 -0.197 3.764 3.960 0.001 0.000 0.215 62 G C 1.520 176.290 174.900 -0.217 0.000 1.165 62 G CA 0.334 45.352 45.100 -0.136 0.000 0.784 62 G HN 0.107 nan 8.290 nan 0.000 0.535 63 E N 0.722 120.716 120.200 -0.343 0.000 2.110 63 E HA -0.091 4.260 4.350 0.001 0.000 0.193 63 E C 2.735 179.234 176.600 -0.170 0.000 0.988 63 E CA 1.318 57.511 56.400 -0.346 0.000 0.804 63 E CB -0.853 28.536 29.700 -0.519 0.000 0.745 63 E HN 0.326 nan 8.360 nan 0.000 0.458 64 T N 1.269 115.789 114.554 -0.058 0.000 2.708 64 T HA -0.167 4.184 4.350 0.001 0.000 0.266 64 T C 1.942 176.577 174.700 -0.108 0.000 1.037 64 T CA 1.544 63.631 62.100 -0.022 0.000 1.146 64 T CB -0.129 68.797 68.868 0.097 0.000 0.865 64 T HN 0.194 nan 8.240 nan 0.000 0.435 65 R N 1.284 121.734 120.500 -0.082 0.000 2.083 65 R HA -0.105 4.236 4.340 0.001 0.000 0.237 65 R C 2.225 178.453 176.300 -0.120 0.000 1.137 65 R CA 1.587 57.634 56.100 -0.089 0.000 0.951 65 R CB -0.115 30.148 30.300 -0.061 0.000 0.851 65 R HN 0.313 nan 8.270 nan 0.000 0.434 66 K N -0.064 120.257 120.400 -0.131 0.000 2.097 66 K HA -0.079 4.241 4.320 0.001 0.000 0.205 66 K C 2.027 178.575 176.600 -0.087 0.000 1.050 66 K CA 1.242 57.472 56.287 -0.096 0.000 0.938 66 K CB -0.148 32.278 32.500 -0.123 0.000 0.718 66 K HN 0.070 nan 8.250 nan 0.000 0.442 67 V N 1.743 121.518 119.914 -0.230 0.000 2.548 67 V HA -0.216 3.904 4.120 0.001 0.000 0.249 67 V C 1.789 177.650 176.094 -0.388 0.000 1.055 67 V CA 1.676 63.803 62.300 -0.288 0.000 1.065 67 V CB -0.161 31.474 31.823 -0.314 0.000 0.681 67 V HN 0.242 nan 8.190 nan 0.000 0.462 68 K N 0.022 120.158 120.400 -0.439 0.000 2.057 68 K HA -0.113 4.208 4.320 0.001 0.000 0.207 68 K C 2.249 178.682 176.600 -0.278 0.000 1.049 68 K CA 1.450 57.509 56.287 -0.380 0.000 0.931 68 K CB -0.419 31.943 32.500 -0.230 0.000 0.714 68 K HN 0.545 nan 8.250 nan 0.000 0.440 69 A N 1.047 123.756 122.820 -0.186 0.000 1.902 69 A HA -0.210 4.111 4.320 0.001 0.000 0.217 69 A C 1.723 179.176 177.584 -0.218 0.000 1.181 69 A CA 1.676 53.613 52.037 -0.167 0.000 0.623 69 A CB -0.786 18.136 19.000 -0.129 0.000 0.818 69 A HN 0.287 nan 8.150 nan 0.000 0.443 70 H N -0.618 118.242 119.070 -0.350 0.000 2.352 70 H HA -0.094 4.463 4.556 0.001 0.000 0.299 70 H C 2.631 177.626 175.328 -0.554 0.000 1.097 70 H CA 1.673 57.467 56.048 -0.424 0.000 1.311 70 H CB -0.290 29.258 29.762 -0.357 0.000 1.377 70 H HN 0.522 nan 8.280 nan 0.000 0.504 71 S N -0.172 115.079 115.700 -0.748 0.000 2.368 71 S HA -0.261 4.210 4.470 0.001 0.000 0.225 71 S C 2.165 176.522 174.600 -0.404 0.000 1.030 71 S CA 1.686 59.233 58.200 -1.088 0.000 0.999 71 S CB -0.174 62.324 63.200 -1.171 0.000 0.844 71 S HN 0.594 nan 8.310 nan 0.000 0.459 72 Q N -0.360 119.262 119.800 -0.297 0.000 2.096 72 Q HA -0.126 4.214 4.340 0.001 0.000 0.204 72 Q C 2.081 177.997 176.000 -0.140 0.000 0.982 72 Q CA 1.982 57.684 55.803 -0.168 0.000 0.850 72 Q CB -0.576 28.074 28.738 -0.148 0.000 0.901 72 Q HN 0.540 nan 8.270 nan 0.000 0.422 73 T N -0.628 113.806 114.554 -0.200 0.000 2.821 73 T HA -0.144 4.207 4.350 0.001 0.000 0.267 73 T C 1.153 175.783 174.700 -0.116 0.000 1.046 73 T CA 1.575 63.561 62.100 -0.190 0.000 1.139 73 T CB -0.236 68.456 68.868 -0.293 0.000 0.871 73 T HN 0.501 nan 8.240 nan 0.000 0.454 74 H N 0.125 119.181 119.070 -0.023 0.000 2.423 74 H HA 0.104 4.661 4.556 0.001 0.000 0.297 74 H C 2.648 178.004 175.328 0.046 0.000 1.075 74 H CA 0.848 56.939 56.048 0.071 0.000 1.342 74 H CB 0.189 30.052 29.762 0.168 0.000 1.395 74 H HN 0.169 nan 8.280 nan 0.000 0.530 75 R N 0.029 120.595 120.500 0.110 0.000 2.081 75 R HA -0.118 4.223 4.340 0.001 0.000 0.235 75 R C 2.264 178.581 176.300 0.028 0.000 1.131 75 R CA 1.403 57.541 56.100 0.063 0.000 0.960 75 R CB -0.309 30.002 30.300 0.019 0.000 0.856 75 R HN 0.158 nan 8.270 nan 0.000 0.436 76 V N 1.589 121.501 119.914 -0.003 0.000 2.343 76 V HA -0.238 3.882 4.120 0.001 0.000 0.247 76 V C 1.608 177.672 176.094 -0.050 0.000 1.051 76 V CA 1.907 64.187 62.300 -0.034 0.000 1.036 76 V CB -0.470 31.323 31.823 -0.050 0.000 0.654 76 V HN 0.262 nan 8.190 nan 0.000 0.451 77 D N 0.231 120.625 120.400 -0.010 0.000 2.104 77 D HA -0.168 4.473 4.640 0.001 0.000 0.194 77 D C 2.143 178.380 176.300 -0.106 0.000 0.994 77 D CA 1.302 55.277 54.000 -0.042 0.000 0.830 77 D CB -0.345 40.528 40.800 0.122 0.000 0.959 77 D HN 0.337 nan 8.370 nan 0.000 0.452 78 L N 0.476 121.697 121.223 -0.004 0.000 2.042 78 L HA -0.118 4.223 4.340 0.001 0.000 0.210 78 L C 2.567 179.400 176.870 -0.062 0.000 1.076 78 L CA 1.510 56.354 54.840 0.007 0.000 0.749 78 L CB -0.646 41.472 42.059 0.098 0.000 0.893 78 L HN 0.105 nan 8.230 nan 0.000 0.432 79 G N -1.203 107.556 108.800 -0.069 0.000 2.402 79 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 79 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 79 G C 1.567 176.353 174.900 -0.189 0.000 1.162 79 G CA 1.143 46.187 45.100 -0.093 0.000 0.777 79 G HN 0.275 nan 8.290 nan 0.000 0.539 80 T N 1.469 115.858 114.554 -0.275 0.000 2.684 80 T HA -0.065 4.286 4.350 0.001 0.000 0.267 80 T C 2.418 176.681 174.700 -0.727 0.000 1.036 80 T CA 1.041 62.834 62.100 -0.513 0.000 1.148 80 T CB -0.214 68.324 68.868 -0.549 0.000 0.863 80 T HN 0.147 nan 8.240 nan 0.000 0.436 81 L N 0.131 121.005 121.223 -0.582 0.000 2.156 81 L HA 0.022 4.363 4.340 0.001 0.000 0.208 81 L C 2.861 179.614 176.870 -0.194 0.000 1.095 81 L CA 1.038 55.563 54.840 -0.526 0.000 0.770 81 L CB -0.430 41.053 42.059 -0.959 0.000 0.914 81 L HN 0.111 nan 8.230 nan 0.000 0.439 82 R N -0.003 120.395 120.500 -0.169 0.000 2.105 82 R HA -0.147 4.194 4.340 0.001 0.000 0.239 82 R C 2.341 178.628 176.300 -0.021 0.000 1.135 82 R CA 1.398 57.458 56.100 -0.067 0.000 0.967 82 R CB -0.673 29.588 30.300 -0.065 0.000 0.861 82 R HN 0.468 nan 8.270 nan 0.000 0.442 83 G N -0.049 108.695 108.800 -0.093 0.000 2.404 83 G HA2 -0.252 3.708 3.960 0.001 0.000 0.215 83 G HA3 -0.252 3.708 3.960 0.001 0.000 0.215 83 G C 0.940 175.865 174.900 0.041 0.000 1.174 83 G CA 0.493 45.562 45.100 -0.051 0.000 0.780 83 G HN 0.225 nan 8.290 nan 0.000 0.537 84 Y N -0.210 120.007 120.300 -0.138 0.000 2.207 84 Y HA -0.028 4.523 4.550 0.002 0.000 0.287 84 Y C 2.092 177.794 175.900 -0.330 0.000 1.156 84 Y CA 0.170 58.105 58.100 -0.276 0.000 1.182 84 Y CB -0.706 37.498 38.460 -0.427 0.000 0.979 84 Y HN 0.316 nan 8.280 nan 0.000 0.521 85 Y N -0.515 119.863 120.300 0.131 0.000 2.485 85 Y HA 0.148 4.698 4.550 0.001 0.000 0.260 85 Y C 0.337 176.277 175.900 0.066 0.000 1.173 85 Y CA -0.522 57.642 58.100 0.106 0.000 1.252 85 Y CB -0.672 37.877 38.460 0.149 0.000 1.123 85 Y HN 0.088 nan 8.280 nan 0.000 0.524 86 N N 1.136 119.922 118.700 0.143 0.000 2.738 86 N HA -0.228 4.513 4.740 0.001 0.000 0.249 86 N C -0.770 174.799 175.510 0.099 0.000 1.047 86 N CA 0.474 53.580 53.050 0.093 0.000 0.707 86 N CB -0.887 37.646 38.487 0.076 0.000 0.937 86 N HN 0.481 nan 8.380 nan 0.000 0.545 87 Q N -0.162 119.693 119.800 0.091 0.000 2.248 87 Q HA 0.566 4.907 4.340 0.001 0.000 0.263 87 Q C 0.161 176.202 176.000 0.070 0.000 1.007 87 Q CA -0.854 54.997 55.803 0.080 0.000 0.877 87 Q CB 1.356 30.102 28.738 0.012 0.000 1.315 87 Q HN 0.401 nan 8.270 nan 0.000 0.454 88 S N -0.117 115.643 115.700 0.100 0.000 2.614 88 S HA 0.026 4.497 4.470 0.001 0.000 0.265 88 S C 0.933 175.592 174.600 0.097 0.000 1.303 88 S CA -0.658 57.593 58.200 0.085 0.000 1.000 88 S CB 1.220 64.467 63.200 0.077 0.000 0.935 88 S HN 0.826 nan 8.310 nan 0.000 0.551 89 E N 1.217 121.459 120.200 0.070 0.000 2.160 89 E HA -0.221 4.129 4.350 0.001 0.000 0.195 89 E C 1.867 178.515 176.600 0.080 0.000 0.991 89 E CA 1.584 58.023 56.400 0.066 0.000 0.810 89 E CB -0.560 29.167 29.700 0.044 0.000 0.742 89 E HN 0.827 nan 8.360 nan 0.000 0.466 90 A N 0.864 123.729 122.820 0.074 0.000 2.016 90 A HA 0.146 4.467 4.320 0.001 0.000 0.217 90 A C 1.467 179.082 177.584 0.053 0.000 1.162 90 A CA 0.961 53.031 52.037 0.055 0.000 0.662 90 A CB -0.446 18.579 19.000 0.042 0.000 0.812 90 A HN 0.279 nan 8.150 nan 0.000 0.450 91 G N -0.587 108.265 108.800 0.088 0.000 2.448 91 G HA2 0.420 4.380 3.960 0.001 0.000 0.285 91 G HA3 0.420 4.380 3.960 0.001 0.000 0.285 91 G C -0.110 174.770 174.900 -0.034 0.000 1.176 91 G CA 0.271 45.376 45.100 0.008 0.000 0.852 91 G HN 0.226 nan 8.290 nan 0.000 0.530 92 S N 0.494 116.085 115.700 -0.182 0.000 2.523 92 S HA 0.422 4.893 4.470 0.001 0.000 0.275 92 S C -0.302 174.018 174.600 -0.466 0.000 1.281 92 S CA -0.641 57.457 58.200 -0.169 0.000 1.050 92 S CB 0.068 63.199 63.200 -0.114 0.000 0.937 92 S HN 0.574 nan 8.310 nan 0.000 0.492 93 H N 1.964 121.034 119.070 0.000 0.000 2.865 93 H HA 0.447 5.003 4.556 0.001 0.000 0.372 93 H C -0.714 174.611 175.328 -0.006 0.000 1.173 93 H CA -0.639 55.381 56.048 -0.047 0.000 1.147 93 H CB 1.969 31.752 29.762 0.036 0.000 1.805 93 H HN 0.505 nan 8.280 nan 0.000 0.553 94 T N 2.153 116.730 114.554 0.038 0.000 2.812 94 T HA 0.336 4.687 4.350 0.001 0.000 0.282 94 T C 0.008 174.795 174.700 0.144 0.000 0.990 94 T CA -0.795 61.337 62.100 0.053 0.000 0.960 94 T CB 1.125 69.980 68.868 -0.022 0.000 0.948 94 T HN 0.436 nan 8.240 nan 0.000 0.438 95 V N 2.040 122.051 119.914 0.161 0.000 2.483 95 V HA 0.730 4.850 4.120 0.001 0.000 0.295 95 V C -0.708 175.395 176.094 0.014 0.000 1.035 95 V CA -0.848 61.548 62.300 0.161 0.000 0.896 95 V CB 1.463 33.387 31.823 0.168 0.000 0.986 95 V HN 0.852 nan 8.190 nan 0.000 0.447 96 Q N 3.177 123.024 119.800 0.078 0.000 2.375 96 Q HA 0.691 5.032 4.340 0.001 0.000 0.271 96 Q C -0.861 175.165 176.000 0.044 0.000 1.074 96 Q CA -0.713 55.121 55.803 0.052 0.000 0.808 96 Q CB 3.278 32.072 28.738 0.094 0.000 1.327 96 Q HN 0.868 nan 8.270 nan 0.000 0.441 97 R N 2.246 122.783 120.500 0.061 0.000 2.673 97 R HA 0.626 4.966 4.340 0.001 0.000 0.281 97 R C -1.724 174.691 176.300 0.190 0.000 0.991 97 R CA -0.606 55.456 56.100 -0.064 0.000 0.896 97 R CB 1.759 31.884 30.300 -0.293 0.000 1.201 97 R HN 0.625 nan 8.270 nan 0.000 0.457 98 M N 4.821 124.479 119.600 0.097 0.000 2.386 98 M HA 0.362 4.843 4.480 0.001 0.000 0.293 98 M C -2.097 174.295 176.300 0.153 0.000 1.120 98 M CA -0.629 54.675 55.300 0.007 0.000 0.909 98 M CB 1.897 34.456 32.600 -0.067 0.000 1.661 98 M HN 0.737 nan 8.290 nan 0.000 0.452 99 Y N 1.638 122.041 120.300 0.171 0.000 2.615 99 Y HA 0.947 5.498 4.550 0.001 0.000 0.341 99 Y C -0.465 175.645 175.900 0.351 0.000 1.089 99 Y CA -0.402 57.894 58.100 0.326 0.000 1.049 99 Y CB 1.158 39.895 38.460 0.462 0.000 1.296 99 Y HN 0.970 nan 8.280 nan 0.000 0.470 100 G N -0.591 108.649 108.800 0.733 0.000 2.351 100 G HA2 0.463 4.424 3.960 0.001 0.000 0.279 100 G HA3 0.463 4.424 3.960 0.001 0.000 0.279 100 G C -1.658 173.566 174.900 0.541 0.000 1.297 100 G CA -0.411 45.047 45.100 0.598 0.000 0.886 100 G HN 1.721 nan 8.290 nan 0.000 0.493 101 c N -0.936 117.908 118.600 0.407 0.000 2.985 101 c HA 0.849 5.420 4.570 0.001 0.000 0.314 101 c C -1.466 172.765 174.090 0.236 0.000 1.215 101 c CA -1.251 55.287 56.329 0.349 0.000 1.414 101 c CB 1.574 44.278 42.510 0.322 0.000 1.842 101 c HN 0.732 nan 8.230 nan 0.000 0.477 102 D N 1.521 122.002 120.400 0.135 0.000 2.192 102 D HA 0.614 5.255 4.640 0.001 0.000 0.246 102 D C 0.045 176.296 176.300 -0.081 0.000 1.042 102 D CA -0.082 53.940 54.000 0.037 0.000 0.847 102 D CB 2.084 42.911 40.800 0.045 0.000 1.186 102 D HN 0.905 nan 8.370 nan 0.000 0.461 103 V N -0.956 118.944 119.914 -0.024 0.000 2.769 103 V HA 0.954 5.075 4.120 0.001 0.000 0.312 103 V C 0.644 176.747 176.094 0.014 0.000 1.058 103 V CA -0.696 61.599 62.300 -0.008 0.000 0.952 103 V CB 1.524 33.366 31.823 0.030 0.000 1.019 103 V HN 0.484 nan 8.190 nan 0.000 0.445 104 G N 1.349 110.178 108.800 0.048 0.000 2.509 104 G HA2 0.382 4.343 3.960 0.001 0.000 0.269 104 G HA3 0.382 4.343 3.960 0.001 0.000 0.269 104 G C 0.788 175.797 174.900 0.182 0.000 1.416 104 G CA 0.151 45.291 45.100 0.066 0.000 1.052 104 G HN 0.879 nan 8.290 nan 0.000 0.542 105 S N 0.307 116.093 115.700 0.144 0.000 2.399 105 S HA -0.119 4.352 4.470 0.001 0.000 0.231 105 S C 1.781 176.489 174.600 0.180 0.000 1.022 105 S CA 1.728 60.035 58.200 0.178 0.000 0.983 105 S CB -0.263 62.981 63.200 0.074 0.000 0.803 105 S HN 0.719 nan 8.310 nan 0.000 0.480 106 D N -0.998 119.488 120.400 0.142 0.000 2.352 106 D HA -0.068 4.573 4.640 0.001 0.000 0.232 106 D C -0.215 176.210 176.300 0.209 0.000 1.055 106 D CA -0.112 53.944 54.000 0.093 0.000 0.891 106 D CB -0.582 40.256 40.800 0.064 0.000 0.897 106 D HN 0.339 nan 8.370 nan 0.000 0.529 107 W N 0.982 122.305 121.300 0.039 0.000 4.973 107 W HA -0.269 4.392 4.660 0.000 0.000 0.350 107 W C -0.242 176.305 176.519 0.047 0.000 1.280 107 W CA -0.381 56.994 57.345 0.049 0.000 0.854 107 W CB -2.573 26.905 29.460 0.031 0.000 2.367 107 W HN 0.132 nan 8.180 nan 0.000 1.511 108 R N -0.149 120.490 120.500 0.231 0.000 2.536 108 R HA 0.480 4.821 4.340 0.001 0.000 0.279 108 R C 0.295 176.701 176.300 0.176 0.000 1.001 108 R CA -1.364 54.845 56.100 0.183 0.000 1.027 108 R CB 0.584 30.971 30.300 0.145 0.000 1.096 108 R HN -0.170 nan 8.270 nan 0.000 0.502 109 F N 2.086 122.064 119.950 0.047 0.000 2.579 109 F HA -0.159 4.368 4.527 -0.000 0.000 0.397 109 F C 0.558 176.375 175.800 0.030 0.000 1.027 109 F CA 0.489 58.507 58.000 0.031 0.000 1.217 109 F CB 0.401 39.408 39.000 0.011 0.000 0.986 109 F HN 0.414 nan 8.300 nan 0.000 0.551 110 L N 5.487 126.244 121.223 -0.777 0.000 2.519 110 L HA 0.423 4.764 4.340 0.001 0.000 0.194 110 L C 0.111 176.428 176.870 -0.922 0.000 1.072 110 L CA 0.777 55.254 54.840 -0.606 0.000 0.845 110 L CB -0.009 41.882 42.059 -0.279 0.000 1.138 110 L HN 0.622 nan 8.230 nan 0.000 0.487 111 R N -1.443 118.402 120.500 -1.092 0.000 2.643 111 R HA 0.612 4.953 4.340 0.001 0.000 0.269 111 R C -1.076 174.929 176.300 -0.492 0.000 1.037 111 R CA -0.269 55.401 56.100 -0.716 0.000 0.894 111 R CB 1.746 31.803 30.300 -0.405 0.000 1.238 111 R HN 0.192 nan 8.270 nan 0.000 0.459 112 G N 1.132 109.838 108.800 -0.158 0.000 2.498 112 G HA2 0.687 4.648 3.960 0.001 0.000 0.312 112 G HA3 0.687 4.648 3.960 0.001 0.000 0.312 112 G C -1.700 173.049 174.900 -0.252 0.000 1.230 112 G CA -0.298 44.860 45.100 0.097 0.000 0.968 112 G HN 0.356 nan 8.290 nan 0.000 0.481 113 Y N -0.199 120.268 120.300 0.278 0.000 2.524 113 Y HA 0.603 5.155 4.550 0.002 0.000 0.347 113 Y C -0.300 175.856 175.900 0.427 0.000 1.005 113 Y CA -0.984 57.288 58.100 0.285 0.000 1.025 113 Y CB 2.735 41.330 38.460 0.226 0.000 1.275 113 Y HN 0.650 nan 8.280 nan 0.000 0.460 114 H N 2.560 121.910 119.070 0.467 0.000 3.278 114 H HA 0.334 4.890 4.556 0.001 0.000 0.326 114 H C -2.078 173.604 175.328 0.590 0.000 1.113 114 H CA -0.330 56.030 56.048 0.521 0.000 1.553 114 H CB 1.593 31.621 29.762 0.443 0.000 1.997 114 H HN 0.925 nan 8.280 nan 0.000 0.456 115 Q N 4.101 124.119 119.800 0.362 0.000 2.315 115 Q HA 0.422 4.762 4.340 0.001 0.000 0.273 115 Q C -1.789 174.438 176.000 0.378 0.000 1.053 115 Q CA -0.628 55.441 55.803 0.443 0.000 0.817 115 Q CB 2.614 31.553 28.738 0.336 0.000 1.326 115 Q HN 0.560 nan 8.270 nan 0.000 0.423 116 Y N 0.222 120.741 120.300 0.365 0.000 2.499 116 Y HA 0.844 5.394 4.550 0.001 0.000 0.347 116 Y C -0.402 175.711 175.900 0.354 0.000 0.987 116 Y CA -0.821 57.498 58.100 0.364 0.000 1.044 116 Y CB 2.444 41.169 38.460 0.441 0.000 1.245 116 Y HN 0.665 nan 8.280 nan 0.000 0.461 117 A N 2.094 125.180 122.820 0.443 0.000 2.454 117 A HA 0.704 5.025 4.320 0.001 0.000 0.302 117 A C -2.475 175.325 177.584 0.360 0.000 1.079 117 A CA -0.629 51.630 52.037 0.370 0.000 0.731 117 A CB 1.280 20.420 19.000 0.234 0.000 1.299 117 A HN 0.621 nan 8.150 nan 0.000 0.413 118 Y N 1.071 121.461 120.300 0.149 0.000 2.361 118 Y HA 0.439 4.990 4.550 0.001 0.000 0.337 118 Y C -0.293 175.618 175.900 0.018 0.000 0.965 118 Y CA -1.067 57.051 58.100 0.029 0.000 1.091 118 Y CB 1.248 39.656 38.460 -0.088 0.000 1.182 118 Y HN 0.888 nan 8.280 nan 0.000 0.450 119 D N 4.490 124.633 120.400 -0.429 0.000 2.751 119 D HA -0.184 4.457 4.640 0.001 0.000 0.233 119 D C 1.166 177.374 176.300 -0.153 0.000 1.149 119 D CA 2.036 55.815 54.000 -0.368 0.000 0.682 119 D CB -1.141 39.324 40.800 -0.559 0.000 1.068 119 D HN 1.295 nan 8.370 nan 0.000 0.429 120 G N -0.642 108.125 108.800 -0.055 0.000 2.179 120 G HA2 -0.364 3.596 3.960 0.001 0.000 0.260 120 G HA3 -0.364 3.596 3.960 0.001 0.000 0.260 120 G C 0.319 175.239 174.900 0.033 0.000 0.977 120 G CA 0.722 45.818 45.100 -0.006 0.000 0.641 120 G HN 0.597 nan 8.290 nan 0.000 0.533 121 K N 0.659 121.097 120.400 0.063 0.000 2.259 121 K HA 0.463 4.784 4.320 0.001 0.000 0.252 121 K C -0.580 176.131 176.600 0.186 0.000 0.936 121 K CA -0.940 55.409 56.287 0.104 0.000 0.810 121 K CB 0.833 33.389 32.500 0.094 0.000 1.143 121 K HN 0.006 nan 8.250 nan 0.000 0.427 122 D N 2.524 123.031 120.400 0.178 0.000 2.571 122 D HA -0.103 4.537 4.640 0.001 0.000 0.231 122 D C -0.049 176.423 176.300 0.288 0.000 1.133 122 D CA 0.758 54.894 54.000 0.226 0.000 0.862 122 D CB 0.414 41.316 40.800 0.171 0.000 1.179 122 D HN 0.479 nan 8.370 nan 0.000 0.474 123 Y N 2.597 123.022 120.300 0.208 0.000 2.687 123 Y HA 0.400 4.951 4.550 0.002 0.000 0.246 123 Y C 0.121 176.095 175.900 0.124 0.000 1.061 123 Y CA 0.023 58.236 58.100 0.188 0.000 1.400 123 Y CB 0.597 39.201 38.460 0.240 0.000 1.325 123 Y HN 0.419 nan 8.280 nan 0.000 0.498 124 I N 0.873 121.560 120.570 0.194 0.000 2.752 124 I HA 0.664 4.835 4.170 0.001 0.000 0.295 124 I C -1.859 174.523 176.117 0.442 0.000 1.219 124 I CA -1.024 60.340 61.300 0.106 0.000 1.030 124 I CB 2.036 39.888 38.000 -0.247 0.000 1.259 124 I HN 0.220 nan 8.210 nan 0.000 0.423 125 A N 6.554 129.673 122.820 0.499 0.000 2.398 125 A HA 0.624 4.945 4.320 0.001 0.000 0.301 125 A C -1.499 176.445 177.584 0.599 0.000 1.041 125 A CA -0.535 51.843 52.037 0.568 0.000 0.711 125 A CB 1.557 20.781 19.000 0.372 0.000 1.240 125 A HN 0.639 nan 8.150 nan 0.000 0.420 126 L N 2.065 123.599 121.223 0.518 0.000 2.499 126 L HA 0.218 4.558 4.340 0.001 0.000 0.273 126 L C 0.568 177.433 176.870 -0.008 0.000 1.195 126 L CA 0.800 55.602 54.840 -0.065 0.000 0.882 126 L CB 0.013 41.995 42.059 -0.128 0.000 1.133 126 L HN 0.724 nan 8.230 nan 0.000 0.483 127 K N 3.338 123.667 120.400 -0.117 0.000 2.120 127 K HA 0.061 4.382 4.320 0.001 0.000 0.245 127 K C 0.879 177.431 176.600 -0.080 0.000 1.024 127 K CA -0.289 55.968 56.287 -0.050 0.000 0.906 127 K CB 0.526 32.998 32.500 -0.047 0.000 1.051 127 K HN 0.677 nan 8.250 nan 0.000 0.491 128 E N 1.247 121.412 120.200 -0.058 0.000 2.204 128 E HA -0.216 4.134 4.350 0.001 0.000 0.195 128 E C 0.927 177.495 176.600 -0.053 0.000 0.990 128 E CA 1.606 57.958 56.400 -0.079 0.000 0.821 128 E CB 0.083 29.744 29.700 -0.065 0.000 0.750 128 E HN 0.602 nan 8.360 nan 0.000 0.477 129 D N 0.268 120.637 120.400 -0.052 0.000 2.350 129 D HA -0.193 4.448 4.640 0.001 0.000 0.216 129 D C 1.145 177.404 176.300 -0.069 0.000 0.968 129 D CA 0.529 54.502 54.000 -0.045 0.000 0.894 129 D CB -0.418 40.357 40.800 -0.041 0.000 0.909 129 D HN 0.389 nan 8.370 nan 0.000 0.520 130 L N -1.376 119.779 121.223 -0.114 0.000 4.232 130 L HA -0.294 4.047 4.340 0.001 0.000 0.415 130 L C 0.974 177.720 176.870 -0.206 0.000 1.168 130 L CA 1.038 55.783 54.840 -0.159 0.000 0.966 130 L CB -1.884 40.123 42.059 -0.087 0.000 2.052 130 L HN 0.457 nan 8.230 nan 0.000 0.887 131 R N -1.383 118.983 120.500 -0.223 0.000 2.527 131 R HA 0.375 4.716 4.340 0.001 0.000 0.402 131 R C 0.071 176.239 176.300 -0.219 0.000 0.933 131 R CA 0.399 56.387 56.100 -0.187 0.000 1.171 131 R CB 0.762 31.014 30.300 -0.080 0.000 1.612 131 R HN 0.241 nan 8.270 nan 0.000 0.546 132 S N -0.756 114.734 115.700 -0.350 0.000 2.607 132 S HA 0.647 5.118 4.470 0.001 0.000 0.273 132 S C -1.482 172.881 174.600 -0.395 0.000 1.148 132 S CA -0.916 57.131 58.200 -0.256 0.000 0.833 132 S CB 1.066 64.224 63.200 -0.069 0.000 1.130 132 S HN 0.295 nan 8.310 nan 0.000 0.470 133 W N 0.389 121.733 121.300 0.073 0.000 2.736 133 W HA 0.593 5.254 4.660 0.003 0.000 0.335 133 W C -0.510 176.034 176.519 0.041 0.000 1.059 133 W CA -0.585 56.810 57.345 0.083 0.000 1.226 133 W CB 2.283 31.788 29.460 0.076 0.000 1.416 133 W HN 0.588 nan 8.180 nan 0.000 0.505 134 T N 2.842 117.577 114.554 0.302 0.000 2.743 134 T HA 0.613 4.964 4.350 0.001 0.000 0.292 134 T C -0.405 174.364 174.700 0.116 0.000 0.972 134 T CA -0.377 61.824 62.100 0.168 0.000 0.967 134 T CB 0.631 69.589 68.868 0.149 0.000 0.926 134 T HN 0.475 nan 8.240 nan 0.000 0.459 135 A N 2.555 125.381 122.820 0.009 0.000 2.605 135 A HA 0.701 5.021 4.320 0.001 0.000 0.293 135 A C 0.449 177.959 177.584 -0.123 0.000 1.216 135 A CA -0.802 51.150 52.037 -0.140 0.000 0.742 135 A CB 0.523 19.367 19.000 -0.259 0.000 1.170 135 A HN 0.869 nan 8.150 nan 0.000 0.443 136 A N 2.206 124.974 122.820 -0.086 0.000 2.965 136 A HA 0.605 4.925 4.320 0.001 0.000 0.304 136 A C -0.393 177.173 177.584 -0.029 0.000 1.214 136 A CA -0.106 51.908 52.037 -0.038 0.000 0.977 136 A CB -0.142 18.865 19.000 0.011 0.000 1.127 136 A HN 0.578 nan 8.150 nan 0.000 0.572 137 D N -1.158 119.191 120.400 -0.085 0.000 2.552 137 D HA 0.382 5.023 4.640 0.001 0.000 0.239 137 D C 1.194 177.410 176.300 -0.139 0.000 1.139 137 D CA -0.621 53.356 54.000 -0.039 0.000 0.914 137 D CB 1.040 41.887 40.800 0.079 0.000 1.461 137 D HN -0.047 nan 8.370 nan 0.000 0.462 138 M N 0.305 119.833 119.600 -0.120 0.000 2.175 138 M HA -0.037 4.443 4.480 0.001 0.000 0.264 138 M C 1.813 177.915 176.300 -0.331 0.000 1.063 138 M CA 1.066 56.251 55.300 -0.191 0.000 1.119 138 M CB -1.056 31.459 32.600 -0.140 0.000 1.377 138 M HN 0.502 nan 8.290 nan 0.000 0.415 139 A N 0.517 123.115 122.820 -0.370 0.000 1.902 139 A HA 0.009 4.330 4.320 0.001 0.000 0.217 139 A C 2.441 179.698 177.584 -0.546 0.000 1.181 139 A CA 2.045 53.744 52.037 -0.564 0.000 0.623 139 A CB -0.857 17.732 19.000 -0.684 0.000 0.818 139 A HN 0.479 nan 8.150 nan 0.000 0.443 140 A N -0.673 121.802 122.820 -0.574 0.000 2.015 140 A HA -0.178 4.143 4.320 0.001 0.000 0.219 140 A C 2.061 179.212 177.584 -0.721 0.000 1.163 140 A CA 1.526 52.980 52.037 -0.971 0.000 0.646 140 A CB -0.494 17.828 19.000 -1.130 0.000 0.806 140 A HN 0.685 nan 8.150 nan 0.000 0.448 141 Q N -0.885 118.568 119.800 -0.579 0.000 2.167 141 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 141 Q C 2.037 177.431 176.000 -1.010 0.000 0.970 141 Q CA 1.666 57.077 55.803 -0.653 0.000 0.855 141 Q CB -0.400 28.080 28.738 -0.430 0.000 0.911 141 Q HN 0.655 nan 8.270 nan 0.000 0.438 142 T N 0.590 114.682 114.554 -0.771 0.000 2.684 142 T HA -0.162 4.189 4.350 0.001 0.000 0.267 142 T C 1.968 176.321 174.700 -0.578 0.000 1.036 142 T CA 1.808 63.525 62.100 -0.638 0.000 1.148 142 T CB -0.447 67.981 68.868 -0.735 0.000 0.863 142 T HN 0.323 nan 8.240 nan 0.000 0.436 143 T N 1.548 115.720 114.554 -0.638 0.000 2.746 143 T HA -0.100 4.251 4.350 0.001 0.000 0.267 143 T C 1.966 176.105 174.700 -0.935 0.000 1.039 143 T CA 1.341 62.989 62.100 -0.752 0.000 1.142 143 T CB -0.216 68.166 68.868 -0.811 0.000 0.866 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 K N 0.193 120.088 120.400 -0.842 0.000 2.063 144 K HA -0.204 4.117 4.320 0.001 0.000 0.208 144 K C 2.066 178.466 176.600 -0.332 0.000 1.048 144 K CA 1.734 57.635 56.287 -0.645 0.000 0.928 144 K CB -0.212 32.005 32.500 -0.471 0.000 0.713 144 K HN 0.607 nan 8.250 nan 0.000 0.442 145 H N -0.210 118.719 119.070 -0.235 0.000 2.353 145 H HA -0.075 4.481 4.556 0.001 0.000 0.300 145 H C 2.020 177.287 175.328 -0.102 0.000 1.090 145 H CA 1.561 57.526 56.048 -0.139 0.000 1.327 145 H CB 0.139 29.819 29.762 -0.136 0.000 1.383 145 H HN 0.188 nan 8.280 nan 0.000 0.508 146 K N 0.021 120.413 120.400 -0.013 0.000 2.097 146 K HA -0.156 4.165 4.320 0.001 0.000 0.205 146 K C 1.618 178.320 176.600 0.170 0.000 1.050 146 K CA 1.161 57.480 56.287 0.053 0.000 0.938 146 K CB 0.004 32.532 32.500 0.045 0.000 0.718 146 K HN 0.328 nan 8.250 nan 0.000 0.442 147 W N 1.824 122.995 121.300 -0.214 0.000 2.436 147 W HA -0.002 4.658 4.660 0.000 0.000 0.284 147 W C 1.683 178.136 176.519 -0.110 0.000 1.225 147 W CA 0.333 57.534 57.345 -0.240 0.000 1.271 147 W CB -0.522 28.601 29.460 -0.562 0.000 1.114 147 W HN 0.182 nan 8.180 nan 0.000 0.559 148 E N -0.027 120.249 120.200 0.125 0.000 2.047 148 E HA -0.111 4.240 4.350 0.001 0.000 0.191 148 E C 2.340 178.858 176.600 -0.138 0.000 0.987 148 E CA 1.394 57.839 56.400 0.075 0.000 0.799 148 E CB -0.374 29.387 29.700 0.102 0.000 0.752 148 E HN 0.098 nan 8.360 nan 0.000 0.449 149 A N 1.191 123.962 122.820 -0.083 0.000 1.969 149 A HA -0.024 4.296 4.320 0.001 0.000 0.218 149 A C 2.226 179.707 177.584 -0.172 0.000 1.169 149 A CA 1.447 53.400 52.037 -0.140 0.000 0.635 149 A CB -0.317 18.663 19.000 -0.033 0.000 0.810 149 A HN 0.260 nan 8.150 nan 0.000 0.445 150 A N -1.699 121.079 122.820 -0.070 0.000 2.238 150 A HA 0.183 4.503 4.320 0.001 0.000 0.208 150 A C 0.598 178.227 177.584 0.074 0.000 1.177 150 A CA 0.410 52.456 52.037 0.015 0.000 0.804 150 A CB -0.667 18.344 19.000 0.018 0.000 0.823 150 A HN 0.638 nan 8.150 nan 0.000 0.482 151 H N -1.642 117.470 119.070 0.070 0.000 2.692 151 H HA -0.140 4.417 4.556 0.001 0.000 0.316 151 H C 1.178 176.534 175.328 0.047 0.000 1.176 151 H CA 0.515 56.605 56.048 0.070 0.000 1.142 151 H CB -2.045 27.737 29.762 0.032 0.000 1.475 151 H HN 0.299 nan 8.280 nan 0.000 0.423 152 V N 0.159 120.142 119.914 0.115 0.000 2.295 152 V HA -0.293 3.828 4.120 0.001 0.000 0.246 152 V C 2.680 178.841 176.094 0.111 0.000 1.049 152 V CA 2.203 64.508 62.300 0.008 0.000 1.024 152 V CB -0.660 31.015 31.823 -0.246 0.000 0.648 152 V HN 0.729 nan 8.190 nan 0.000 0.447 153 A N -0.103 122.893 122.820 0.294 0.000 1.908 153 A HA -0.283 4.037 4.320 0.001 0.000 0.218 153 A C 2.103 179.681 177.584 -0.010 0.000 1.181 153 A CA 2.184 54.266 52.037 0.076 0.000 0.627 153 A CB -0.540 18.424 19.000 -0.059 0.000 0.818 153 A HN 0.589 nan 8.150 nan 0.000 0.445 154 E N -0.071 120.153 120.200 0.041 0.000 2.058 154 E HA -0.219 4.131 4.350 0.001 0.000 0.194 154 E C 2.236 178.824 176.600 -0.020 0.000 0.997 154 E CA 1.729 58.135 56.400 0.010 0.000 0.801 154 E CB -0.279 29.447 29.700 0.044 0.000 0.746 154 E HN 0.765 nan 8.360 nan 0.000 0.450 155 Q N -0.421 119.367 119.800 -0.021 0.000 2.167 155 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 155 Q C 1.673 177.628 176.000 -0.076 0.000 0.970 155 Q CA 0.680 56.450 55.803 -0.055 0.000 0.855 155 Q CB 0.052 28.744 28.738 -0.077 0.000 0.911 155 Q HN 0.182 nan 8.270 nan 0.000 0.438 156 L N 0.108 121.273 121.223 -0.098 0.000 2.179 156 L HA -0.044 4.297 4.340 0.001 0.000 0.208 156 L C 2.193 179.049 176.870 -0.023 0.000 1.096 156 L CA 1.371 56.148 54.840 -0.105 0.000 0.779 156 L CB -0.670 41.272 42.059 -0.195 0.000 0.922 156 L HN 0.106 nan 8.230 nan 0.000 0.443 157 R N -0.269 120.197 120.500 -0.056 0.000 2.091 157 R HA -0.202 4.139 4.340 0.001 0.000 0.238 157 R C 2.179 178.422 176.300 -0.094 0.000 1.136 157 R CA 1.525 57.575 56.100 -0.084 0.000 0.959 157 R CB -0.139 30.101 30.300 -0.100 0.000 0.856 157 R HN 0.357 nan 8.270 nan 0.000 0.437 158 A N -0.166 122.624 122.820 -0.051 0.000 1.933 158 A HA -0.230 4.091 4.320 0.001 0.000 0.218 158 A C 1.966 179.556 177.584 0.010 0.000 1.175 158 A CA 1.405 53.420 52.037 -0.036 0.000 0.628 158 A CB -0.761 18.230 19.000 -0.013 0.000 0.814 158 A HN 0.606 nan 8.150 nan 0.000 0.444 159 Y N 0.302 120.568 120.300 -0.056 0.000 2.184 159 Y HA -0.058 4.492 4.550 0.001 0.000 0.290 159 Y C 1.891 177.810 175.900 0.033 0.000 1.129 159 Y CA 1.771 59.866 58.100 -0.009 0.000 1.144 159 Y CB -0.271 38.162 38.460 -0.045 0.000 0.995 159 Y HN 0.186 nan 8.280 nan 0.000 0.513 160 L N -0.111 121.090 121.223 -0.037 0.000 2.156 160 L HA -0.124 4.217 4.340 0.001 0.000 0.208 160 L C 2.071 178.865 176.870 -0.127 0.000 1.095 160 L CA 1.526 56.351 54.840 -0.024 0.000 0.770 160 L CB -0.359 41.794 42.059 0.156 0.000 0.914 160 L HN 0.246 nan 8.230 nan 0.000 0.439 161 E N -0.659 119.323 120.200 -0.364 0.000 2.340 161 E HA 0.010 4.361 4.350 0.001 0.000 0.194 161 E C 1.700 178.123 176.600 -0.295 0.000 0.996 161 E CA 0.508 56.497 56.400 -0.684 0.000 0.869 161 E CB 0.284 29.504 29.700 -0.800 0.000 0.835 161 E HN 0.500 nan 8.360 nan 0.000 0.493 162 G N 0.304 108.995 108.800 -0.183 0.000 2.508 162 G HA2 -0.079 3.881 3.960 0.001 0.000 0.217 162 G HA3 -0.079 3.881 3.960 0.001 0.000 0.217 162 G C 1.369 176.238 174.900 -0.051 0.000 2.004 162 G CA 0.376 45.422 45.100 -0.090 0.000 0.750 162 G HN 0.027 nan 8.290 nan 0.000 0.730 163 T N 0.594 115.130 114.554 -0.030 0.000 2.653 163 T HA -0.268 4.082 4.350 0.001 0.000 0.268 163 T C 2.292 177.022 174.700 0.050 0.000 1.035 163 T CA 1.653 63.810 62.100 0.095 0.000 1.154 163 T CB -0.714 68.263 68.868 0.182 0.000 0.862 163 T HN 0.365 nan 8.240 nan 0.000 0.441 164 c N 1.078 119.463 118.600 -0.358 0.000 2.413 164 c HA -0.081 4.489 4.570 0.001 0.000 0.276 164 c C 2.794 176.904 174.090 0.034 0.000 1.236 164 c CA 0.795 56.987 56.329 -0.228 0.000 1.735 164 c CB -1.272 41.024 42.510 -0.357 0.000 2.031 164 c HN 0.415 nan 8.230 nan 0.000 0.474 165 V N 1.136 121.066 119.914 0.026 0.000 2.343 165 V HA -0.163 3.958 4.120 0.001 0.000 0.247 165 V C 2.656 178.747 176.094 -0.006 0.000 1.051 165 V CA 2.179 64.511 62.300 0.053 0.000 1.036 165 V CB -0.744 31.145 31.823 0.110 0.000 0.654 165 V HN 0.545 nan 8.190 nan 0.000 0.451 166 E N -0.881 119.312 120.200 -0.012 0.000 2.058 166 E HA -0.249 4.102 4.350 0.001 0.000 0.194 166 E C 2.008 178.428 176.600 -0.300 0.000 0.997 166 E CA 1.747 58.070 56.400 -0.128 0.000 0.801 166 E CB -0.296 29.330 29.700 -0.122 0.000 0.746 166 E HN 0.788 nan 8.360 nan 0.000 0.450 167 W N 0.701 121.880 121.300 -0.203 0.000 2.453 167 W HA -0.052 4.609 4.660 0.001 0.000 0.289 167 W C 2.224 178.331 176.519 -0.688 0.000 1.215 167 W CA 0.120 57.193 57.345 -0.453 0.000 1.297 167 W CB -0.601 28.679 29.460 -0.301 0.000 1.113 167 W HN 0.094 nan 8.180 nan 0.000 0.551 168 L N 1.276 122.404 121.223 -0.159 0.000 2.042 168 L HA -0.173 4.168 4.340 0.001 0.000 0.210 168 L C 2.239 178.911 176.870 -0.330 0.000 1.076 168 L CA 1.920 56.660 54.840 -0.168 0.000 0.749 168 L CB -0.884 41.130 42.059 -0.075 0.000 0.893 168 L HN -0.059 nan 8.230 nan 0.000 0.432 169 R N -0.866 119.453 120.500 -0.301 0.000 2.073 169 R HA -0.168 4.173 4.340 0.001 0.000 0.234 169 R C 2.478 178.632 176.300 -0.243 0.000 1.134 169 R CA 1.681 57.614 56.100 -0.278 0.000 0.952 169 R CB -0.504 29.762 30.300 -0.056 0.000 0.850 169 R HN 0.383 nan 8.270 nan 0.000 0.433 170 R N 0.055 120.361 120.500 -0.325 0.000 2.091 170 R HA -0.191 4.150 4.340 0.001 0.000 0.238 170 R C 1.768 177.965 176.300 -0.172 0.000 1.136 170 R CA 1.656 57.574 56.100 -0.304 0.000 0.959 170 R CB -0.210 29.773 30.300 -0.528 0.000 0.856 170 R HN 0.218 nan 8.270 nan 0.000 0.437 171 Y N 0.867 121.044 120.300 -0.204 0.000 2.200 171 Y HA -0.133 4.417 4.550 0.001 0.000 0.290 171 Y C 2.225 177.760 175.900 -0.607 0.000 1.137 171 Y CA 0.732 58.620 58.100 -0.352 0.000 1.163 171 Y CB -0.742 37.491 38.460 -0.378 0.000 0.988 171 Y HN 0.045 nan 8.280 nan 0.000 0.518 172 L N -0.234 120.745 121.223 -0.407 0.000 2.127 172 L HA -0.229 4.112 4.340 0.001 0.000 0.211 172 L C 2.222 178.939 176.870 -0.255 0.000 1.089 172 L CA 1.466 55.999 54.840 -0.513 0.000 0.757 172 L CB -0.426 41.099 42.059 -0.890 0.000 0.899 172 L HN 0.262 nan 8.230 nan 0.000 0.434 173 E N -0.230 119.898 120.200 -0.119 0.000 2.028 173 E HA -0.164 4.187 4.350 0.001 0.000 0.190 173 E C 1.915 178.472 176.600 -0.071 0.000 0.984 173 E CA 1.075 57.468 56.400 -0.011 0.000 0.800 173 E CB -0.018 29.694 29.700 0.020 0.000 0.758 173 E HN 0.423 nan 8.360 nan 0.000 0.448 174 N N 0.054 118.701 118.700 -0.088 0.000 2.244 174 N HA -0.070 4.671 4.740 0.001 0.000 0.183 174 N C 1.249 176.702 175.510 -0.095 0.000 1.016 174 N CA 1.206 54.240 53.050 -0.026 0.000 0.866 174 N CB -0.119 38.427 38.487 0.099 0.000 0.980 174 N HN 0.136 nan 8.380 nan 0.000 0.430 175 G N 0.766 109.303 108.800 -0.439 0.000 3.959 175 G HA2 0.064 4.025 3.960 0.001 0.000 0.298 175 G HA3 0.064 4.025 3.960 0.001 0.000 0.298 175 G C 1.074 175.695 174.900 -0.466 0.000 1.211 175 G CA -0.319 44.339 45.100 -0.737 0.000 1.001 175 G HN 0.332 nan 8.290 nan 0.000 0.561 176 K N 0.211 120.474 120.400 -0.228 0.000 2.059 176 K HA -0.197 4.124 4.320 0.001 0.000 0.212 176 K C 1.761 178.318 176.600 -0.072 0.000 1.050 176 K CA 1.592 57.812 56.287 -0.111 0.000 0.927 176 K CB -0.143 32.341 32.500 -0.026 0.000 0.714 176 K HN 0.344 nan 8.250 nan 0.000 0.447 177 E N 0.398 120.566 120.200 -0.053 0.000 2.110 177 E HA -0.147 4.203 4.350 0.001 0.000 0.193 177 E C 1.441 178.024 176.600 -0.028 0.000 0.988 177 E CA 1.727 58.117 56.400 -0.017 0.000 0.804 177 E CB 0.065 29.768 29.700 0.004 0.000 0.745 177 E HN 0.492 nan 8.360 nan 0.000 0.458 178 T N 0.622 115.138 114.554 -0.063 0.000 2.852 178 T HA 0.013 4.364 4.350 0.001 0.000 0.256 178 T C 1.851 176.485 174.700 -0.111 0.000 1.038 178 T CA 0.700 62.753 62.100 -0.079 0.000 1.141 178 T CB 0.016 68.894 68.868 0.017 0.000 0.869 178 T HN 0.116 nan 8.240 nan 0.000 0.439 179 L N 0.285 121.424 121.223 -0.140 0.000 2.249 179 L HA 0.178 4.519 4.340 0.001 0.000 0.207 179 L C 1.318 178.242 176.870 0.089 0.000 1.090 179 L CA 0.737 55.542 54.840 -0.059 0.000 0.802 179 L CB -0.253 41.629 42.059 -0.295 0.000 0.947 179 L HN 0.145 nan 8.230 nan 0.000 0.453 180 Q N 1.872 121.703 119.800 0.052 0.000 3.091 180 Q HA 0.218 4.559 4.340 0.001 0.000 0.301 180 Q C -0.432 175.671 176.000 0.172 0.000 1.337 180 Q CA -0.150 55.755 55.803 0.169 0.000 1.083 180 Q CB 0.262 29.095 28.738 0.157 0.000 1.477 180 Q HN 0.354 nan 8.270 nan 0.000 0.537 181 R N -1.312 119.326 120.500 0.230 0.000 2.739 181 R HA 0.620 4.961 4.340 0.001 0.000 0.271 181 R C -1.223 175.273 176.300 0.327 0.000 1.010 181 R CA -0.707 55.522 56.100 0.215 0.000 0.897 181 R CB 1.395 31.774 30.300 0.132 0.000 1.236 181 R HN 0.091 nan 8.270 nan 0.000 0.466 182 T N -0.726 113.993 114.554 0.274 0.000 2.881 182 T HA 0.408 4.759 4.350 0.001 0.000 0.291 182 T C -1.190 173.687 174.700 0.296 0.000 0.990 182 T CA -0.941 61.349 62.100 0.317 0.000 0.976 182 T CB 1.506 70.510 68.868 0.227 0.000 0.970 182 T HN 0.506 nan 8.240 nan 0.000 0.438 183 D N 2.724 123.345 120.400 0.369 0.000 2.414 183 D HA 0.528 5.168 4.640 0.001 0.000 0.232 183 D C 0.198 176.619 176.300 0.201 0.000 1.070 183 D CA -0.264 53.891 54.000 0.257 0.000 0.839 183 D CB 1.666 42.613 40.800 0.245 0.000 1.079 183 D HN 0.914 nan 8.370 nan 0.000 0.521 184 A N 4.122 127.021 122.820 0.132 0.000 2.462 184 A HA 0.398 4.719 4.320 0.001 0.000 0.243 184 A C -2.051 175.527 177.584 -0.010 0.000 1.076 184 A CA -0.921 51.137 52.037 0.034 0.000 0.773 184 A CB -0.107 18.936 19.000 0.072 0.000 1.010 184 A HN 0.321 nan 8.150 nan 0.000 0.493 185 P HA 0.121 nan 4.420 nan 0.000 0.268 185 P C -0.916 176.419 177.300 0.058 0.000 1.204 185 P CA 0.149 63.258 63.100 0.017 0.000 0.768 185 P CB 0.457 32.036 31.700 -0.201 0.000 0.842 186 K N 1.938 122.415 120.400 0.128 0.000 2.248 186 K HA 0.359 4.680 4.320 0.001 0.000 0.281 186 K C 0.639 177.328 176.600 0.148 0.000 1.054 186 K CA -0.354 56.000 56.287 0.113 0.000 0.903 186 K CB 0.627 33.196 32.500 0.115 0.000 1.077 186 K HN 0.494 nan 8.250 nan 0.000 0.474 187 T N 0.247 114.864 114.554 0.105 0.000 2.918 187 T HA 0.519 4.869 4.350 0.001 0.000 0.286 187 T C -0.465 174.320 174.700 0.142 0.000 1.026 187 T CA -0.865 61.286 62.100 0.085 0.000 1.031 187 T CB 1.403 70.262 68.868 -0.014 0.000 1.046 187 T HN 0.816 nan 8.240 nan 0.000 0.479 188 H N 0.050 119.162 119.070 0.071 0.000 2.950 188 H HA 0.460 5.017 4.556 0.001 0.000 0.307 188 H C -1.952 173.436 175.328 0.100 0.000 1.403 188 H CA -1.271 54.791 56.048 0.023 0.000 1.145 188 H CB 0.992 30.761 29.762 0.011 0.000 1.844 188 H HN 0.686 nan 8.280 nan 0.000 0.515 189 M N 1.779 121.434 119.600 0.093 0.000 2.535 189 M HA 0.410 4.891 4.480 0.001 0.000 0.314 189 M C -0.259 176.339 176.300 0.497 0.000 1.153 189 M CA -0.836 54.574 55.300 0.183 0.000 0.924 189 M CB 2.527 35.058 32.600 -0.115 0.000 1.710 189 M HN 0.781 nan 8.290 nan 0.000 0.451 190 T N -2.457 112.494 114.554 0.661 0.000 2.940 190 T HA 0.505 4.855 4.350 0.001 0.000 0.288 190 T C -0.937 174.099 174.700 0.560 0.000 1.033 190 T CA -0.674 61.788 62.100 0.603 0.000 1.033 190 T CB 1.834 71.017 68.868 0.526 0.000 1.079 190 T HN 0.747 nan 8.240 nan 0.000 0.496 191 H N 1.352 120.470 119.070 0.080 0.000 2.744 191 H HA 0.341 4.898 4.556 0.001 0.000 0.339 191 H C -1.390 173.616 175.328 -0.536 0.000 1.004 191 H CA -0.509 55.399 56.048 -0.233 0.000 1.257 191 H CB 1.092 30.578 29.762 -0.461 0.000 1.552 191 H HN 0.760 nan 8.280 nan 0.000 0.522 192 H N 2.728 121.596 119.070 -0.336 0.000 2.782 192 H HA 0.311 4.868 4.556 0.001 0.000 0.347 192 H C -0.395 174.737 175.328 -0.327 0.000 1.038 192 H CA -0.489 55.433 56.048 -0.211 0.000 1.255 192 H CB 1.967 31.669 29.762 -0.099 0.000 1.623 192 H HN 0.747 nan 8.280 nan 0.000 0.525 193 A N 2.231 124.983 122.820 -0.113 0.000 2.511 193 A HA 0.212 4.533 4.320 0.001 0.000 0.242 193 A C 1.386 178.902 177.584 -0.114 0.000 1.069 193 A CA 0.097 52.051 52.037 -0.139 0.000 0.763 193 A CB 0.089 19.052 19.000 -0.061 0.000 1.001 193 A HN 0.594 nan 8.150 nan 0.000 0.498 194 V N 0.209 120.025 119.914 -0.163 0.000 3.565 194 V HA 0.323 4.444 4.120 0.001 0.000 0.260 194 V C 0.630 176.630 176.094 -0.157 0.000 1.231 194 V CA 1.132 63.346 62.300 -0.143 0.000 1.100 194 V CB -1.495 30.239 31.823 -0.150 0.000 0.807 194 V HN 1.300 nan 8.190 nan 0.000 0.454 195 S N 0.472 116.048 115.700 -0.207 0.000 2.724 195 S HA 0.305 4.776 4.470 0.001 0.000 0.278 195 S C 0.062 174.554 174.600 -0.181 0.000 1.190 195 S CA 0.188 58.260 58.200 -0.213 0.000 0.860 195 S CB 1.045 64.019 63.200 -0.378 0.000 1.206 195 S HN 0.341 nan 8.310 nan 0.000 0.507 196 D N 0.181 120.522 120.400 -0.099 0.000 2.363 196 D HA -0.057 4.584 4.640 0.001 0.000 0.226 196 D C 1.064 177.382 176.300 0.029 0.000 1.020 196 D CA 1.135 55.129 54.000 -0.011 0.000 0.892 196 D CB -0.606 40.219 40.800 0.043 0.000 0.900 196 D HN 0.833 nan 8.370 nan 0.000 0.531 197 H N -1.928 117.122 119.070 -0.033 0.000 3.233 197 H HA 0.432 4.989 4.556 0.001 0.000 0.263 197 H C -0.396 174.900 175.328 -0.054 0.000 1.168 197 H CA -0.399 55.627 56.048 -0.036 0.000 1.159 197 H CB 0.574 30.320 29.762 -0.027 0.000 1.593 197 H HN 0.043 nan 8.280 nan 0.000 0.580 198 E N 0.828 120.834 120.200 -0.324 0.000 2.367 198 E HA 0.738 5.089 4.350 0.001 0.000 0.273 198 E C -1.313 175.134 176.600 -0.255 0.000 0.903 198 E CA -1.135 55.120 56.400 -0.242 0.000 0.764 198 E CB 2.959 32.503 29.700 -0.261 0.000 1.252 198 E HN 0.358 nan 8.360 nan 0.000 0.446 199 A N 1.152 123.797 122.820 -0.292 0.000 2.435 199 A HA 0.624 4.945 4.320 0.001 0.000 0.304 199 A C -0.731 176.600 177.584 -0.421 0.000 1.064 199 A CA -0.663 51.121 52.037 -0.421 0.000 0.727 199 A CB 1.737 20.342 19.000 -0.657 0.000 1.284 199 A HN 0.438 nan 8.150 nan 0.000 0.415 200 T N 2.692 117.019 114.554 -0.377 0.000 2.771 200 T HA 0.511 4.862 4.350 0.001 0.000 0.291 200 T C -0.246 174.273 174.700 -0.302 0.000 0.954 200 T CA 0.077 61.998 62.100 -0.298 0.000 1.045 200 T CB -0.015 68.747 68.868 -0.177 0.000 0.917 200 T HN 0.408 nan 8.240 nan 0.000 0.484 201 L N 3.983 125.027 121.223 -0.299 0.000 2.287 201 L HA 0.606 4.946 4.340 0.001 0.000 0.287 201 L C 0.370 177.336 176.870 0.160 0.000 1.022 201 L CA -0.794 54.026 54.840 -0.034 0.000 0.814 201 L CB 1.226 43.143 42.059 -0.236 0.000 1.217 201 L HN 0.426 nan 8.230 nan 0.000 0.420 202 R N 2.705 123.437 120.500 0.388 0.000 2.439 202 R HA 0.457 4.798 4.340 0.001 0.000 0.310 202 R C -1.329 175.208 176.300 0.395 0.000 0.955 202 R CA -0.433 55.841 56.100 0.290 0.000 0.853 202 R CB 1.803 32.044 30.300 -0.098 0.000 1.171 202 R HN 0.746 nan 8.270 nan 0.000 0.449 203 c N 6.284 125.089 118.600 0.342 0.000 2.307 203 c HA 0.559 5.130 4.570 0.001 0.000 0.340 203 c C -0.962 173.095 174.090 -0.055 0.000 1.275 203 c CA -0.559 55.796 56.329 0.043 0.000 1.811 203 c CB -0.488 41.820 42.510 -0.336 0.000 2.372 203 c HN 0.891 nan 8.230 nan 0.000 0.531 204 W N 4.059 125.260 121.300 -0.165 0.000 2.606 204 W HA 0.641 5.302 4.660 0.001 0.000 0.332 204 W C -0.119 176.352 176.519 -0.081 0.000 1.052 204 W CA -0.344 56.929 57.345 -0.121 0.000 1.223 204 W CB 1.704 30.867 29.460 -0.495 0.000 1.383 204 W HN 0.918 nan 8.180 nan 0.000 0.524 205 A N 4.132 127.168 122.820 0.360 0.000 2.343 205 A HA 0.895 5.216 4.320 0.001 0.000 0.308 205 A C -1.529 176.406 177.584 0.585 0.000 1.092 205 A CA -0.585 51.645 52.037 0.322 0.000 0.751 205 A CB 0.791 19.832 19.000 0.068 0.000 1.203 205 A HN 0.674 nan 8.150 nan 0.000 0.452 206 L N 0.996 122.507 121.223 0.480 0.000 2.371 206 L HA 0.574 4.915 4.340 0.001 0.000 0.262 206 L C 0.544 177.591 176.870 0.295 0.000 1.006 206 L CA -0.790 54.276 54.840 0.376 0.000 0.818 206 L CB 2.181 44.398 42.059 0.262 0.000 1.354 206 L HN 0.892 nan 8.230 nan 0.000 0.415 207 S N 0.890 116.655 115.700 0.108 0.000 3.748 207 S HA -0.193 4.278 4.470 0.001 0.000 0.329 207 S C -0.371 174.306 174.600 0.128 0.000 1.104 207 S CA 0.902 59.138 58.200 0.060 0.000 0.954 207 S CB -1.710 61.536 63.200 0.077 0.000 0.910 207 S HN 0.559 nan 8.310 nan 0.000 0.494 208 F N -0.878 119.140 119.950 0.113 0.000 2.483 208 F HA 0.886 5.413 4.527 0.001 0.000 0.329 208 F C -0.483 175.520 175.800 0.339 0.000 1.064 208 F CA -1.490 56.553 58.000 0.070 0.000 0.986 208 F CB 0.810 39.668 39.000 -0.236 0.000 1.218 208 F HN 0.070 nan 8.300 nan 0.000 0.484 209 Y N 2.555 123.129 120.300 0.455 0.000 2.436 209 Y HA 0.452 5.003 4.550 0.002 0.000 0.327 209 Y C -2.934 173.280 175.900 0.523 0.000 1.138 209 Y CA -2.293 56.106 58.100 0.497 0.000 1.042 209 Y CB 2.312 40.966 38.460 0.324 0.000 1.302 209 Y HN 0.540 nan 8.280 nan 0.000 0.439 210 P HA 0.196 nan 4.420 nan 0.000 0.277 210 P C -0.115 177.143 177.300 -0.070 0.000 1.276 210 P CA 0.435 63.103 63.100 -0.720 0.000 0.788 210 P CB 1.030 32.387 31.700 -0.571 0.000 1.114 211 A N -0.697 121.884 122.820 -0.398 0.000 2.015 211 A HA -0.110 4.211 4.320 0.001 0.000 0.219 211 A C 1.146 178.716 177.584 -0.023 0.000 1.163 211 A CA 1.024 52.780 52.037 -0.468 0.000 0.646 211 A CB -1.127 17.155 19.000 -1.196 0.000 0.806 211 A HN 0.608 nan 8.150 nan 0.000 0.448 212 E N -0.021 120.108 120.200 -0.118 0.000 2.415 212 E HA 0.387 4.738 4.350 0.001 0.000 0.260 212 E C -0.563 175.991 176.600 -0.077 0.000 1.016 212 E CA 0.443 56.773 56.400 -0.116 0.000 0.924 212 E CB -0.046 29.551 29.700 -0.172 0.000 0.961 212 E HN 0.413 nan 8.360 nan 0.000 0.459 213 I N 3.002 123.523 120.570 -0.082 0.000 2.908 213 I HA 0.350 4.521 4.170 0.001 0.000 0.300 213 I C -1.373 174.673 176.117 -0.118 0.000 1.385 213 I CA -0.372 60.849 61.300 -0.132 0.000 1.004 213 I CB 2.301 40.087 38.000 -0.356 0.000 1.309 213 I HN 0.472 nan 8.210 nan 0.000 0.449 214 T N 6.536 121.020 114.554 -0.116 0.000 2.841 214 T HA 0.609 4.959 4.350 0.001 0.000 0.285 214 T C -1.176 173.466 174.700 -0.097 0.000 0.991 214 T CA -0.404 61.642 62.100 -0.089 0.000 0.966 214 T CB 1.425 70.252 68.868 -0.068 0.000 0.962 214 T HN 0.168 nan 8.240 nan 0.000 0.438 215 L N 2.865 124.035 121.223 -0.087 0.000 2.356 215 L HA 0.748 5.089 4.340 0.001 0.000 0.277 215 L C 0.160 176.989 176.870 -0.068 0.000 0.996 215 L CA -0.219 54.559 54.840 -0.103 0.000 0.822 215 L CB 1.712 43.709 42.059 -0.104 0.000 1.256 215 L HN 0.746 nan 8.230 nan 0.000 0.413 216 T N 2.454 116.961 114.554 -0.078 0.000 2.952 216 T HA 0.527 4.878 4.350 0.001 0.000 0.305 216 T C -1.588 173.124 174.700 0.019 0.000 1.064 216 T CA -0.333 61.772 62.100 0.009 0.000 1.008 216 T CB 0.553 69.432 68.868 0.018 0.000 1.078 216 T HN 0.359 nan 8.240 nan 0.000 0.459 217 W N 2.962 124.356 121.300 0.156 0.000 2.417 217 W HA 0.585 5.246 4.660 0.001 0.000 0.317 217 W C 0.449 177.083 176.519 0.192 0.000 1.121 217 W CA -0.565 56.917 57.345 0.229 0.000 1.208 217 W CB 1.280 30.888 29.460 0.248 0.000 1.253 217 W HN 0.510 nan 8.180 nan 0.000 0.533 218 Q N 2.535 122.646 119.800 0.518 0.000 2.342 218 Q HA 0.453 4.793 4.340 0.001 0.000 0.267 218 Q C -0.600 175.507 176.000 0.178 0.000 1.038 218 Q CA -1.213 54.750 55.803 0.266 0.000 0.832 218 Q CB 2.597 31.425 28.738 0.151 0.000 1.323 218 Q HN 0.354 nan 8.270 nan 0.000 0.448 219 R N 2.084 122.551 120.500 -0.055 0.000 2.310 219 R HA 0.130 4.471 4.340 0.001 0.000 0.324 219 R C -0.982 175.218 176.300 -0.166 0.000 0.955 219 R CA -0.202 55.676 56.100 -0.370 0.000 0.830 219 R CB 0.545 30.521 30.300 -0.539 0.000 1.154 219 R HN 0.624 nan 8.270 nan 0.000 0.458 220 D N 3.772 124.103 120.400 -0.115 0.000 2.701 220 D HA -0.205 4.436 4.640 0.001 0.000 0.235 220 D C 0.850 177.145 176.300 -0.009 0.000 1.155 220 D CA 2.037 56.016 54.000 -0.036 0.000 0.649 220 D CB -0.967 39.807 40.800 -0.044 0.000 1.050 220 D HN 1.056 nan 8.370 nan 0.000 0.425 221 G N -0.565 108.244 108.800 0.014 0.000 2.225 221 G HA2 -0.329 3.632 3.960 0.001 0.000 0.254 221 G HA3 -0.329 3.632 3.960 0.001 0.000 0.254 221 G C 0.040 174.928 174.900 -0.022 0.000 0.988 221 G CA 0.423 45.524 45.100 0.001 0.000 0.625 221 G HN 0.689 nan 8.290 nan 0.000 0.527 222 E N 1.480 121.669 120.200 -0.018 0.000 2.174 222 E HA 0.502 4.852 4.350 0.001 0.000 0.282 222 E C -1.227 175.378 176.600 0.008 0.000 0.992 222 E CA -0.856 55.536 56.400 -0.013 0.000 0.803 222 E CB 1.237 30.928 29.700 -0.014 0.000 1.090 222 E HN 0.098 nan 8.360 nan 0.000 0.396 223 D N 3.073 123.477 120.400 0.006 0.000 2.455 223 D HA -0.013 4.628 4.640 0.001 0.000 0.241 223 D C 0.085 176.431 176.300 0.077 0.000 1.138 223 D CA 0.291 54.315 54.000 0.039 0.000 0.877 223 D CB 0.775 41.584 40.800 0.014 0.000 1.187 223 D HN 0.357 nan 8.370 nan 0.000 0.451 224 Q N 1.447 121.334 119.800 0.145 0.000 2.268 224 Q HA 0.025 4.365 4.340 0.001 0.000 0.289 224 Q C 1.333 177.419 176.000 0.143 0.000 0.893 224 Q CA -0.088 55.810 55.803 0.158 0.000 1.057 224 Q CB 0.439 29.323 28.738 0.243 0.000 1.173 224 Q HN 0.522 nan 8.270 nan 0.000 0.449 225 T N 0.323 114.939 114.554 0.104 0.000 2.665 225 T HA -0.223 4.128 4.350 0.001 0.000 0.268 225 T C 1.509 176.251 174.700 0.070 0.000 1.035 225 T CA 1.685 63.836 62.100 0.085 0.000 1.151 225 T CB 0.275 69.174 68.868 0.053 0.000 0.862 225 T HN 0.402 nan 8.240 nan 0.000 0.438 226 Q N -0.191 119.642 119.800 0.056 0.000 2.369 226 Q HA -0.028 4.313 4.340 0.001 0.000 0.206 226 Q C 1.292 177.318 176.000 0.044 0.000 0.963 226 Q CA 1.040 56.869 55.803 0.043 0.000 0.894 226 Q CB 0.129 28.887 28.738 0.033 0.000 0.965 226 Q HN 0.644 nan 8.270 nan 0.000 0.475 227 D N 0.044 120.479 120.400 0.058 0.000 2.369 227 D HA 0.050 4.691 4.640 0.001 0.000 0.211 227 D C -0.196 176.131 176.300 0.045 0.000 1.077 227 D CA 0.277 54.303 54.000 0.044 0.000 0.842 227 D CB 0.710 41.538 40.800 0.045 0.000 0.947 227 D HN 0.017 nan 8.370 nan 0.000 0.509 228 T N 1.112 115.716 114.554 0.084 0.000 2.806 228 T HA 0.137 4.488 4.350 0.001 0.000 0.290 228 T C 0.132 174.894 174.700 0.103 0.000 0.966 228 T CA -0.349 61.828 62.100 0.127 0.000 1.060 228 T CB 2.219 71.224 68.868 0.229 0.000 0.927 228 T HN -0.034 nan 8.240 nan 0.000 0.485 229 E N 2.888 123.164 120.200 0.127 0.000 2.130 229 E HA 0.359 4.710 4.350 0.001 0.000 0.284 229 E C -1.228 175.414 176.600 0.070 0.000 1.018 229 E CA -0.686 55.777 56.400 0.104 0.000 0.817 229 E CB 0.489 30.297 29.700 0.180 0.000 1.078 229 E HN 0.304 nan 8.360 nan 0.000 0.396 230 L N 6.816 128.003 121.223 -0.061 0.000 2.319 230 L HA 0.298 4.639 4.340 0.001 0.000 0.281 230 L C -0.762 175.913 176.870 -0.325 0.000 1.005 230 L CA -0.814 53.937 54.840 -0.147 0.000 0.828 230 L CB 1.423 43.447 42.059 -0.058 0.000 1.227 230 L HN 0.395 nan 8.230 nan 0.000 0.415 231 V N 1.565 121.102 119.914 -0.629 0.000 2.904 231 V HA 0.549 4.670 4.120 0.001 0.000 0.305 231 V C 0.334 176.216 176.094 -0.353 0.000 1.067 231 V CA -0.833 61.098 62.300 -0.615 0.000 1.044 231 V CB 1.165 32.384 31.823 -1.007 0.000 1.050 231 V HN 0.841 nan 8.190 nan 0.000 0.475 232 E N 1.863 121.918 120.200 -0.241 0.000 2.452 232 E HA 0.145 4.495 4.350 0.001 0.000 0.261 232 E C 0.159 176.697 176.600 -0.104 0.000 0.987 232 E CA 0.344 56.658 56.400 -0.143 0.000 0.926 232 E CB 0.270 29.907 29.700 -0.106 0.000 0.934 232 E HN 0.931 nan 8.360 nan 0.000 0.452 233 T N 5.848 120.377 114.554 -0.042 0.000 2.908 233 T HA 0.124 4.475 4.350 0.001 0.000 0.301 233 T C -0.009 174.744 174.700 0.088 0.000 1.019 233 T CA 0.199 62.332 62.100 0.056 0.000 1.152 233 T CB 0.022 68.924 68.868 0.057 0.000 0.966 233 T HN 0.462 nan 8.240 nan 0.000 0.540 234 R N 3.118 123.721 120.500 0.173 0.000 2.686 234 R HA 0.564 4.905 4.340 0.001 0.000 0.283 234 R C -3.292 173.152 176.300 0.240 0.000 0.978 234 R CA -2.476 53.728 56.100 0.174 0.000 0.897 234 R CB 1.523 31.878 30.300 0.091 0.000 1.192 234 R HN 0.272 nan 8.270 nan 0.000 0.457 235 P HA 0.092 nan 4.420 nan 0.000 0.280 235 P C -0.042 177.162 177.300 -0.159 0.000 1.244 235 P CA -0.177 62.826 63.100 -0.162 0.000 0.784 235 P CB 1.657 33.294 31.700 -0.105 0.000 0.913 236 A N 2.933 125.592 122.820 -0.268 0.000 2.067 236 A HA 0.299 4.620 4.320 0.001 0.000 0.217 236 A C 1.656 179.166 177.584 -0.123 0.000 1.156 236 A CA 1.387 53.338 52.037 -0.143 0.000 0.683 236 A CB -1.159 17.760 19.000 -0.135 0.000 0.808 236 A HN 0.693 nan 8.150 nan 0.000 0.455 237 G N -0.077 108.622 108.800 -0.168 0.000 2.218 237 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 237 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 237 G C 0.307 175.136 174.900 -0.119 0.000 0.994 237 G CA 0.730 45.758 45.100 -0.119 0.000 0.637 237 G HN 0.796 nan 8.290 nan 0.000 0.505 238 D N -0.168 120.146 120.400 -0.143 0.000 2.440 238 D HA 0.448 5.089 4.640 0.001 0.000 0.216 238 D C 1.642 177.858 176.300 -0.141 0.000 1.150 238 D CA 0.444 54.375 54.000 -0.116 0.000 0.832 238 D CB -0.229 40.517 40.800 -0.090 0.000 0.992 238 D HN 1.565 nan 8.370 nan 0.000 0.502 239 G N 0.039 108.717 108.800 -0.204 0.000 2.175 239 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 239 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 239 G C 0.443 175.195 174.900 -0.246 0.000 0.982 239 G CA 0.459 45.432 45.100 -0.211 0.000 0.641 239 G HN 0.837 nan 8.290 nan 0.000 0.527 240 T N -1.827 112.530 114.554 -0.328 0.000 2.927 240 T HA 0.832 5.183 4.350 0.001 0.000 0.286 240 T C -0.285 173.975 174.700 -0.732 0.000 1.040 240 T CA -0.923 61.000 62.100 -0.294 0.000 1.010 240 T CB 2.389 71.183 68.868 -0.124 0.000 1.177 240 T HN 0.401 nan 8.240 nan 0.000 0.546 241 F N -0.167 119.525 119.950 -0.431 0.000 2.598 241 F HA 0.647 5.175 4.527 0.002 0.000 0.327 241 F C 0.383 175.611 175.800 -0.953 0.000 1.057 241 F CA -0.959 56.640 58.000 -0.668 0.000 0.957 241 F CB 2.364 40.928 39.000 -0.726 0.000 1.278 241 F HN 0.579 nan 8.300 nan 0.000 0.484 242 Q N 0.927 120.596 119.800 -0.219 0.000 2.456 242 Q HA 0.643 4.983 4.340 0.001 0.000 0.283 242 Q C -1.490 174.726 176.000 0.360 0.000 1.084 242 Q CA -1.336 54.558 55.803 0.152 0.000 0.801 242 Q CB 3.765 32.668 28.738 0.276 0.000 1.434 242 Q HN 0.509 nan 8.270 nan 0.000 0.419 243 K N 1.270 121.958 120.400 0.479 0.000 2.578 243 K HA 0.471 4.792 4.320 0.001 0.000 0.269 243 K C -1.997 174.668 176.600 0.107 0.000 0.941 243 K CA -0.602 55.809 56.287 0.207 0.000 0.847 243 K CB 1.932 34.569 32.500 0.227 0.000 1.397 243 K HN 0.762 nan 8.250 nan 0.000 0.422 244 W N 1.053 122.212 121.300 -0.233 0.000 3.031 244 W HA 0.826 5.487 4.660 0.002 0.000 0.337 244 W C -1.878 174.503 176.519 -0.230 0.000 1.187 244 W CA -1.098 55.980 57.345 -0.444 0.000 1.166 244 W CB 1.354 30.114 29.460 -1.168 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.551 245 A N 1.369 124.388 122.820 0.331 0.000 2.393 245 A HA 0.883 5.204 4.320 0.001 0.000 0.306 245 A C -1.336 176.677 177.584 0.714 0.000 1.050 245 A CA -0.560 51.742 52.037 0.441 0.000 0.724 245 A CB 1.357 20.526 19.000 0.281 0.000 1.248 245 A HN 1.269 nan 8.150 nan 0.000 0.424 246 A N 1.099 124.280 122.820 0.602 0.000 2.401 246 A HA 0.855 5.175 4.320 0.001 0.000 0.310 246 A C -0.431 177.149 177.584 -0.006 0.000 1.075 246 A CA -0.184 52.034 52.037 0.303 0.000 0.746 246 A CB 1.461 20.543 19.000 0.137 0.000 1.277 246 A HN 2.205 nan 8.150 nan 0.000 0.425 247 V N -0.702 118.976 119.914 -0.394 0.000 2.876 247 V HA 0.855 4.976 4.120 0.001 0.000 0.312 247 V C -0.648 175.187 176.094 -0.431 0.000 1.085 247 V CA -0.829 61.188 62.300 -0.472 0.000 0.945 247 V CB 1.387 32.758 31.823 -0.752 0.000 1.017 247 V HN 0.700 nan 8.190 nan 0.000 0.428 248 V N 3.608 123.337 119.914 -0.308 0.000 2.398 248 V HA 0.693 4.814 4.120 0.001 0.000 0.286 248 V C -0.108 175.804 176.094 -0.304 0.000 1.026 248 V CA -0.322 61.808 62.300 -0.283 0.000 0.868 248 V CB 1.435 33.155 31.823 -0.172 0.000 0.982 248 V HN 0.801 nan 8.190 nan 0.000 0.443 249 V N 6.423 126.123 119.914 -0.356 0.000 2.876 249 V HA 0.481 4.602 4.120 0.001 0.000 0.312 249 V C -2.546 173.438 176.094 -0.183 0.000 1.085 249 V CA -2.279 59.811 62.300 -0.349 0.000 0.945 249 V CB 2.796 34.188 31.823 -0.718 0.000 1.017 249 V HN 0.701 nan 8.190 nan 0.000 0.428 250 P HA 0.153 nan 4.420 nan 0.000 0.267 250 P C -0.377 176.908 177.300 -0.025 0.000 1.205 250 P CA 0.107 63.203 63.100 -0.007 0.000 0.765 250 P CB 0.331 32.058 31.700 0.044 0.000 0.828 251 S N 2.651 118.336 115.700 -0.025 0.000 2.575 251 S HA 0.293 4.764 4.470 0.001 0.000 0.295 251 S C 1.601 176.204 174.600 0.004 0.000 1.267 251 S CA 1.164 59.352 58.200 -0.020 0.000 1.074 251 S CB -0.511 62.685 63.200 -0.007 0.000 0.829 251 S HN 0.899 nan 8.310 nan 0.000 0.497 252 G N 2.871 111.669 108.800 -0.002 0.000 2.259 252 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 252 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 252 G C 0.475 175.396 174.900 0.035 0.000 1.001 252 G CA 0.013 45.120 45.100 0.011 0.000 0.627 252 G HN 0.622 nan 8.290 nan 0.000 0.501 253 Q N 0.117 119.951 119.800 0.056 0.000 2.280 253 Q HA 0.266 4.607 4.340 0.001 0.000 0.201 253 Q C 1.785 177.913 176.000 0.214 0.000 0.890 253 Q CA 0.343 56.228 55.803 0.137 0.000 0.947 253 Q CB 0.217 29.077 28.738 0.203 0.000 1.081 253 Q HN 0.615 nan 8.270 nan 0.000 0.502 254 E N 0.879 121.126 120.200 0.078 0.000 2.097 254 E HA -0.243 4.108 4.350 0.001 0.000 0.196 254 E C 1.450 178.229 176.600 0.297 0.000 1.000 254 E CA 1.299 57.717 56.400 0.030 0.000 0.804 254 E CB 0.063 29.584 29.700 -0.298 0.000 0.740 254 E HN 0.263 nan 8.360 nan 0.000 0.454 255 Q N -0.149 119.796 119.800 0.242 0.000 2.437 255 Q HA 0.009 4.350 4.340 0.001 0.000 0.210 255 Q C 1.536 177.688 176.000 0.253 0.000 0.972 255 Q CA 0.715 56.682 55.803 0.274 0.000 0.903 255 Q CB 0.085 28.927 28.738 0.172 0.000 0.967 255 Q HN 0.200 nan 8.270 nan 0.000 0.486 256 R N -1.072 119.570 120.500 0.236 0.000 2.236 256 R HA 0.014 4.355 4.340 0.001 0.000 0.208 256 R C -0.197 176.143 176.300 0.067 0.000 1.036 256 R CA 0.453 56.607 56.100 0.091 0.000 1.001 256 R CB 0.217 30.481 30.300 -0.060 0.000 0.896 256 R HN 0.213 nan 8.270 nan 0.000 0.464 257 Y N 0.722 121.207 120.300 0.307 0.000 2.341 257 Y HA 0.209 4.760 4.550 0.001 0.000 0.337 257 Y C 0.415 176.671 175.900 0.595 0.000 1.014 257 Y CA -0.592 57.775 58.100 0.446 0.000 1.111 257 Y CB 1.884 40.576 38.460 0.386 0.000 1.194 257 Y HN -0.103 nan 8.280 nan 0.000 0.462 258 T N -0.370 114.578 114.554 0.656 0.000 2.893 258 T HA 0.475 4.826 4.350 0.001 0.000 0.293 258 T C -1.000 173.735 174.700 0.058 0.000 1.027 258 T CA -0.874 61.397 62.100 0.285 0.000 0.988 258 T CB 1.192 70.125 68.868 0.107 0.000 1.043 258 T HN 0.741 nan 8.240 nan 0.000 0.461 259 c N 3.848 122.139 118.600 -0.515 0.000 2.355 259 c HA 0.636 5.206 4.570 0.001 0.000 0.332 259 c C -0.462 173.261 174.090 -0.612 0.000 1.255 259 c CA -0.347 55.494 56.329 -0.813 0.000 1.792 259 c CB -0.590 41.182 42.510 -1.231 0.000 2.300 259 c HN 1.008 nan 8.230 nan 0.000 0.515 260 H N 4.134 123.018 119.070 -0.309 0.000 2.547 260 H HA 0.548 5.104 4.556 0.002 0.000 0.342 260 H C -0.926 174.295 175.328 -0.178 0.000 1.048 260 H CA -0.357 55.581 56.048 -0.182 0.000 1.204 260 H CB 1.896 31.590 29.762 -0.112 0.000 1.493 260 H HN 0.514 nan 8.280 nan 0.000 0.511 261 V N 4.015 123.883 119.914 -0.076 0.000 2.487 261 V HA 0.226 4.347 4.120 0.001 0.000 0.298 261 V C -0.371 175.687 176.094 -0.060 0.000 1.028 261 V CA -0.754 61.487 62.300 -0.099 0.000 0.860 261 V CB 2.013 33.756 31.823 -0.134 0.000 0.991 261 V HN 0.734 nan 8.190 nan 0.000 0.427 262 Q N 3.963 123.726 119.800 -0.061 0.000 2.330 262 Q HA 0.620 4.961 4.340 0.001 0.000 0.269 262 Q C -1.096 174.889 176.000 -0.025 0.000 1.022 262 Q CA -0.562 55.217 55.803 -0.040 0.000 0.796 262 Q CB 2.543 31.253 28.738 -0.047 0.000 1.271 262 Q HN 0.823 nan 8.270 nan 0.000 0.450 263 H N 1.116 120.115 119.070 -0.119 0.000 3.079 263 H HA 0.033 4.590 4.556 0.002 0.000 0.356 263 H C -0.076 175.213 175.328 -0.065 0.000 1.221 263 H CA -0.197 55.776 56.048 -0.125 0.000 1.185 263 H CB 1.772 31.427 29.762 -0.177 0.000 1.882 263 H HN 0.896 nan 8.280 nan 0.000 0.543 264 E N 1.761 121.688 120.200 -0.455 0.000 2.265 264 E HA -0.064 4.286 4.350 0.001 0.000 0.196 264 E C 1.431 178.037 176.600 0.011 0.000 0.996 264 E CA 1.205 57.482 56.400 -0.206 0.000 0.832 264 E CB -0.117 29.429 29.700 -0.256 0.000 0.756 264 E HN 0.641 nan 8.360 nan 0.000 0.491 265 G N 1.204 110.162 108.800 0.263 0.000 2.534 265 G HA2 -0.009 3.952 3.960 0.001 0.000 0.217 265 G HA3 -0.009 3.952 3.960 0.001 0.000 0.217 265 G C 0.628 175.626 174.900 0.164 0.000 1.128 265 G CA -0.081 45.186 45.100 0.278 0.000 0.784 265 G HN 0.106 nan 8.290 nan 0.000 0.542 266 L N 0.763 122.070 121.223 0.140 0.000 2.331 266 L HA 0.224 4.565 4.340 0.001 0.000 0.278 266 L C -1.072 175.823 176.870 0.041 0.000 1.106 266 L CA -1.655 53.226 54.840 0.069 0.000 0.824 266 L CB 1.648 43.736 42.059 0.047 0.000 1.142 266 L HN -0.053 nan 8.230 nan 0.000 0.443 267 P HA -0.067 nan 4.420 nan 0.000 0.218 267 P C -0.491 176.815 177.300 0.011 0.000 1.148 267 P CA 1.368 64.480 63.100 0.020 0.000 0.822 267 P CB 0.294 32.004 31.700 0.017 0.000 0.784 268 K N -2.161 118.244 120.400 0.008 0.000 2.556 268 K HA 0.422 4.742 4.320 0.001 0.000 0.274 268 K C -2.921 173.679 176.600 -0.000 0.000 0.966 268 K CA -2.216 54.072 56.287 0.002 0.000 0.865 268 K CB 1.429 33.930 32.500 0.001 0.000 1.444 268 K HN -0.313 nan 8.250 nan 0.000 0.433 269 P HA 0.099 nan 4.420 nan 0.000 0.268 269 P C -0.875 176.417 177.300 -0.012 0.000 1.205 269 P CA -0.094 63.004 63.100 -0.003 0.000 0.771 269 P CB 0.486 32.193 31.700 0.011 0.000 0.858 270 L N 2.268 123.467 121.223 -0.039 0.000 2.325 270 L HA 0.373 4.714 4.340 0.001 0.000 0.279 270 L C 0.360 177.145 176.870 -0.141 0.000 1.054 270 L CA -0.197 54.598 54.840 -0.076 0.000 0.804 270 L CB 1.354 43.361 42.059 -0.087 0.000 1.200 270 L HN 0.303 nan 8.230 nan 0.000 0.436 271 T N 4.297 118.743 114.554 -0.181 0.000 2.779 271 T HA 0.510 4.861 4.350 0.001 0.000 0.280 271 T C -0.443 174.080 174.700 -0.296 0.000 0.987 271 T CA -0.529 61.360 62.100 -0.351 0.000 0.966 271 T CB 1.238 69.931 68.868 -0.292 0.000 0.933 271 T HN 0.103 nan 8.240 nan 0.000 0.442 272 L N 3.705 124.705 121.223 -0.373 0.000 2.325 272 L HA 0.642 4.982 4.340 0.001 0.000 0.278 272 L C 0.500 177.172 176.870 -0.331 0.000 1.023 272 L CA -0.471 54.174 54.840 -0.325 0.000 0.811 272 L CB 1.397 43.244 42.059 -0.352 0.000 1.249 272 L HN 0.563 nan 8.230 nan 0.000 0.431 273 R N 1.299 121.626 120.500 -0.288 0.000 2.867 273 R HA 0.311 4.651 4.340 0.001 0.000 0.268 273 R C -0.696 175.465 176.300 -0.231 0.000 1.014 273 R CA -0.550 55.447 56.100 -0.171 0.000 0.946 273 R CB 1.509 31.782 30.300 -0.045 0.000 1.208 273 R HN 0.525 nan 8.270 nan 0.000 0.477 274 W N 1.564 122.935 121.300 0.118 0.000 3.364 274 W HA 0.138 4.799 4.660 0.001 0.000 0.397 274 W C 0.114 176.669 176.519 0.059 0.000 1.107 274 W CA -0.004 57.402 57.345 0.101 0.000 1.892 274 W CB 0.450 29.992 29.460 0.138 0.000 1.027 274 W HN 0.518 nan 8.180 nan 0.000 0.761 275 E N 0.000 120.311 120.200 0.186 0.000 2.725 275 E HA 0.000 4.351 4.350 0.001 0.000 0.291 275 E CA 0.000 56.473 56.400 0.122 0.000 0.976 275 E CB 0.000 29.770 29.700 0.116 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440