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 1i4f_1_A 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.722 174.900 -0.296 0.000 0.946 1 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 2 S N 1.118 116.618 115.700 -0.333 0.000 2.617 2 S HA 0.737 5.202 4.470 -0.008 0.000 0.269 2 S C -0.516 173.722 174.600 -0.603 0.000 1.292 2 S CA -0.238 57.763 58.200 -0.332 0.000 1.010 2 S CB 1.025 64.111 63.200 -0.190 0.000 0.944 2 S HN 0.365 nan 8.310 nan 0.000 0.536 3 H N -0.213 118.781 119.070 -0.126 0.000 2.980 3 H HA 0.560 5.111 4.556 -0.008 0.000 0.367 3 H C -1.018 174.286 175.328 -0.039 0.000 1.206 3 H CA -0.576 55.414 56.048 -0.097 0.000 1.126 3 H CB 2.001 31.658 29.762 -0.176 0.000 1.838 3 H HN 0.536 nan 8.280 nan 0.000 0.552 4 S N 1.370 117.171 115.700 0.168 0.000 2.548 4 S HA 0.479 4.944 4.470 -0.008 0.000 0.286 4 S C -0.523 174.205 174.600 0.213 0.000 1.098 4 S CA -0.778 57.530 58.200 0.179 0.000 0.930 4 S CB 2.505 65.832 63.200 0.212 0.000 1.070 4 S HN 0.528 nan 8.310 nan 0.000 0.480 5 M N 2.857 122.594 119.600 0.228 0.000 2.243 5 M HA 0.540 5.015 4.480 -0.008 0.000 0.324 5 M C -1.439 175.029 176.300 0.281 0.000 1.031 5 M CA -0.300 55.165 55.300 0.276 0.000 0.949 5 M CB 0.968 33.760 32.600 0.319 0.000 1.615 5 M HN 0.644 nan 8.290 nan 0.000 0.430 6 R N 3.481 124.126 120.500 0.241 0.000 2.673 6 R HA 0.517 4.852 4.340 -0.008 0.000 0.281 6 R C -2.019 174.254 176.300 -0.046 0.000 0.991 6 R CA -0.681 55.526 56.100 0.178 0.000 0.896 6 R CB 2.278 32.715 30.300 0.228 0.000 1.201 6 R HN 0.623 nan 8.270 nan 0.000 0.457 7 Y N 1.321 121.554 120.300 -0.112 0.000 2.393 7 Y HA 0.483 5.028 4.550 -0.008 0.000 0.341 7 Y C -0.584 174.929 175.900 -0.644 0.000 0.988 7 Y CA -0.657 57.237 58.100 -0.344 0.000 1.078 7 Y CB 1.572 39.737 38.460 -0.492 0.000 1.203 7 Y HN 0.382 nan 8.280 nan 0.000 0.453 8 F N 3.363 123.045 119.950 -0.447 0.000 2.493 8 F HA 0.575 5.095 4.527 -0.011 0.000 0.329 8 F C -1.179 174.269 175.800 -0.587 0.000 1.126 8 F CA -1.128 56.684 58.000 -0.313 0.000 0.937 8 F CB 1.055 39.993 39.000 -0.103 0.000 1.146 8 F HN 0.214 nan 8.300 nan 0.000 0.442 9 F N 0.857 120.913 119.950 0.176 0.000 2.529 9 F HA 0.639 5.160 4.527 -0.009 0.000 0.320 9 F C -0.147 175.758 175.800 0.175 0.000 1.118 9 F CA -0.839 57.227 58.000 0.111 0.000 0.915 9 F CB 2.400 41.545 39.000 0.241 0.000 1.161 9 F HN 0.210 nan 8.300 nan 0.000 0.445 10 T N 1.378 116.057 114.554 0.208 0.000 2.841 10 T HA 0.474 4.819 4.350 -0.008 0.000 0.285 10 T C -0.934 173.930 174.700 0.273 0.000 0.991 10 T CA -0.797 61.422 62.100 0.198 0.000 0.966 10 T CB 1.720 70.640 68.868 0.087 0.000 0.962 10 T HN 0.509 nan 8.240 nan 0.000 0.438 11 S N 2.272 118.177 115.700 0.341 0.000 2.502 11 S HA 0.744 5.209 4.470 -0.008 0.000 0.304 11 S C -0.931 173.791 174.600 0.203 0.000 1.097 11 S CA -0.529 57.894 58.200 0.372 0.000 1.045 11 S CB 0.725 64.243 63.200 0.530 0.000 1.019 11 S HN 0.492 nan 8.310 nan 0.000 0.481 12 V N 4.710 124.730 119.914 0.176 0.000 2.483 12 V HA 0.481 4.596 4.120 -0.008 0.000 0.297 12 V C 0.258 176.421 176.094 0.115 0.000 1.027 12 V CA -0.886 61.483 62.300 0.114 0.000 0.855 12 V CB 1.560 33.427 31.823 0.074 0.000 0.995 12 V HN 0.996 nan 8.190 nan 0.000 0.424 13 S N 5.658 121.427 115.700 0.115 0.000 2.585 13 S HA 0.494 4.959 4.470 -0.008 0.000 0.273 13 S C -0.059 174.584 174.600 0.073 0.000 1.339 13 S CA -0.647 57.618 58.200 0.110 0.000 1.028 13 S CB 0.816 64.103 63.200 0.145 0.000 0.906 13 S HN 0.604 nan 8.310 nan 0.000 0.528 14 R N 2.324 122.864 120.500 0.068 0.000 2.443 14 R HA 0.312 4.647 4.340 -0.008 0.000 0.287 14 R C -2.079 174.248 176.300 0.045 0.000 1.425 14 R CA -2.115 54.013 56.100 0.047 0.000 1.300 14 R CB 0.838 31.166 30.300 0.047 0.000 1.129 14 R HN 0.602 nan 8.270 nan 0.000 0.577 15 P HA -0.097 nan 4.420 nan 0.000 0.220 15 P C 1.166 178.486 177.300 0.033 0.000 1.148 15 P CA 0.984 64.111 63.100 0.045 0.000 0.803 15 P CB 0.418 32.145 31.700 0.046 0.000 0.782 16 G N -0.645 108.170 108.800 0.025 0.000 2.421 16 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.217 16 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.217 16 G C 0.851 175.764 174.900 0.021 0.000 1.143 16 G CA 0.038 45.150 45.100 0.020 0.000 0.784 16 G HN 0.345 nan 8.290 nan 0.000 0.541 17 R N -1.847 118.667 120.500 0.025 0.000 2.764 17 R HA 0.469 4.804 4.340 -0.008 0.000 0.250 17 R C -0.104 176.214 176.300 0.030 0.000 1.122 17 R CA 0.214 56.328 56.100 0.024 0.000 1.022 17 R CB 0.299 30.610 30.300 0.019 0.000 1.266 17 R HN 0.981 nan 8.270 nan 0.000 0.454 18 G N 2.525 111.343 108.800 0.030 0.000 2.760 18 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.246 18 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.246 18 G C -0.741 174.186 174.900 0.044 0.000 1.359 18 G CA -0.030 45.090 45.100 0.035 0.000 0.861 18 G HN 0.853 nan 8.290 nan 0.000 0.541 19 E N -0.073 120.157 120.200 0.050 0.000 2.280 19 E HA 0.639 4.984 4.350 -0.008 0.000 0.261 19 E C -2.540 174.109 176.600 0.082 0.000 1.088 19 E CA -1.794 54.642 56.400 0.060 0.000 0.915 19 E CB 0.737 30.468 29.700 0.052 0.000 1.141 19 E HN 0.358 nan 8.360 nan 0.000 0.433 20 P HA 0.013 nan 4.420 nan 0.000 0.267 20 P C -0.792 176.610 177.300 0.170 0.000 1.200 20 P CA -0.228 62.954 63.100 0.137 0.000 0.772 20 P CB 0.425 32.225 31.700 0.167 0.000 0.855 21 R N 2.605 123.204 120.500 0.165 0.000 2.401 21 R HA 0.377 4.712 4.340 -0.008 0.000 0.299 21 R C -1.396 175.079 176.300 0.291 0.000 1.064 21 R CA 0.140 56.350 56.100 0.184 0.000 1.000 21 R CB -0.755 29.615 30.300 0.116 0.000 0.973 21 R HN 0.393 nan 8.270 nan 0.000 0.438 22 F N 6.022 126.066 119.950 0.158 0.000 2.518 22 F HA 0.564 5.086 4.527 -0.008 0.000 0.323 22 F C -1.326 174.616 175.800 0.236 0.000 1.129 22 F CA -1.010 57.118 58.000 0.214 0.000 0.920 22 F CB 1.102 40.241 39.000 0.231 0.000 1.160 22 F HN 0.429 nan 8.300 nan 0.000 0.440 23 I N 5.707 126.041 120.570 -0.393 0.000 2.466 23 I HA 0.697 4.862 4.170 -0.008 0.000 0.289 23 I C -0.779 175.001 176.117 -0.561 0.000 1.026 23 I CA -0.907 60.189 61.300 -0.339 0.000 1.078 23 I CB 1.919 39.838 38.000 -0.135 0.000 1.249 23 I HN 0.768 nan 8.210 nan 0.000 0.429 24 A N 5.757 128.324 122.820 -0.422 0.000 2.355 24 A HA 0.853 5.168 4.320 -0.008 0.000 0.317 24 A C -1.337 176.112 177.584 -0.225 0.000 1.094 24 A CA -0.647 51.164 52.037 -0.377 0.000 0.764 24 A CB 2.028 20.907 19.000 -0.201 0.000 1.230 24 A HN 0.496 nan 8.150 nan 0.000 0.448 25 V N 1.539 121.308 119.914 -0.241 0.000 2.841 25 V HA 0.861 4.976 4.120 -0.008 0.000 0.310 25 V C 0.158 176.159 176.094 -0.155 0.000 1.090 25 V CA 0.316 62.500 62.300 -0.193 0.000 0.930 25 V CB 2.119 33.838 31.823 -0.173 0.000 1.014 25 V HN 1.458 nan 8.190 nan 0.000 0.425 26 G N 4.260 112.825 108.800 -0.392 0.000 2.452 26 G HA2 0.693 4.648 3.960 -0.008 0.000 0.324 26 G HA3 0.693 4.648 3.960 -0.008 0.000 0.324 26 G C -2.002 172.614 174.900 -0.474 0.000 1.214 26 G CA -0.413 44.294 45.100 -0.655 0.000 0.947 26 G HN 0.624 nan 8.290 nan 0.000 0.478 27 Y N 0.085 120.410 120.300 0.042 0.000 2.499 27 Y HA 0.520 5.067 4.550 -0.005 0.000 0.347 27 Y C -0.120 176.053 175.900 0.455 0.000 0.987 27 Y CA -0.815 57.495 58.100 0.351 0.000 1.044 27 Y CB 2.893 41.509 38.460 0.260 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.461 28 V N 4.068 124.322 119.914 0.568 0.000 2.357 28 V HA 0.287 4.402 4.120 -0.008 0.000 0.284 28 V C -0.257 176.066 176.094 0.382 0.000 1.018 28 V CA -0.733 61.768 62.300 0.334 0.000 0.841 28 V CB 0.746 32.626 31.823 0.095 0.000 0.991 28 V HN 0.980 nan 8.190 nan 0.000 0.437 29 D N 3.435 124.027 120.400 0.321 0.000 3.608 29 D HA -0.235 4.400 4.640 -0.008 0.000 0.152 29 D C 0.451 176.939 176.300 0.313 0.000 0.971 29 D CA 1.673 55.837 54.000 0.273 0.000 1.072 29 D CB -0.307 40.665 40.800 0.287 0.000 0.507 29 D HN 0.684 nan 8.370 nan 0.000 0.520 30 D N 0.707 121.315 120.400 0.346 0.000 2.427 30 D HA 0.141 4.776 4.640 -0.008 0.000 0.224 30 D C -0.290 176.435 176.300 0.709 0.000 1.157 30 D CA 0.421 54.667 54.000 0.411 0.000 0.828 30 D CB 0.166 41.081 40.800 0.192 0.000 0.974 30 D HN 0.054 nan 8.370 nan 0.000 0.498 31 T N 0.991 115.954 114.554 0.683 0.000 2.756 31 T HA 0.170 4.515 4.350 -0.008 0.000 0.290 31 T C 0.085 174.978 174.700 0.321 0.000 0.985 31 T CA -0.528 61.871 62.100 0.498 0.000 0.955 31 T CB 2.222 71.351 68.868 0.435 0.000 0.930 31 T HN -0.014 nan 8.240 nan 0.000 0.451 32 Q N 2.657 122.414 119.800 -0.071 0.000 2.332 32 Q HA 0.281 4.616 4.340 -0.008 0.000 0.263 32 Q C -0.102 175.810 176.000 -0.145 0.000 0.979 32 Q CA -0.130 55.349 55.803 -0.540 0.000 0.885 32 Q CB 0.319 28.667 28.738 -0.650 0.000 1.218 32 Q HN 0.823 nan 8.270 nan 0.000 0.405 33 F N 2.541 122.301 119.950 -0.316 0.000 2.819 33 F HA 0.325 4.846 4.527 -0.009 0.000 0.325 33 F C -0.560 175.081 175.800 -0.265 0.000 1.041 33 F CA -0.334 57.454 58.000 -0.354 0.000 1.184 33 F CB 0.348 39.064 39.000 -0.474 0.000 1.019 33 F HN 0.208 nan 8.300 nan 0.000 0.590 34 V N 0.454 119.933 119.914 -0.725 0.000 3.147 34 V HA 0.860 4.975 4.120 -0.008 0.000 0.306 34 V C -0.959 174.956 176.094 -0.298 0.000 1.209 34 V CA -1.219 60.841 62.300 -0.400 0.000 1.023 34 V CB 1.947 33.567 31.823 -0.338 0.000 1.059 34 V HN 0.585 nan 8.190 nan 0.000 0.435 35 R N 1.659 122.084 120.500 -0.125 0.000 2.707 35 R HA 0.834 5.169 4.340 -0.008 0.000 0.272 35 R C -2.185 174.148 176.300 0.055 0.000 1.011 35 R CA -0.660 55.390 56.100 -0.083 0.000 0.893 35 R CB 2.117 32.338 30.300 -0.131 0.000 1.233 35 R HN 0.871 nan 8.270 nan 0.000 0.464 36 F N 1.578 121.483 119.950 -0.074 0.000 2.561 36 F HA 0.459 4.981 4.527 -0.009 0.000 0.313 36 F C -1.534 174.250 175.800 -0.026 0.000 1.126 36 F CA -0.578 57.421 58.000 -0.002 0.000 0.918 36 F CB 2.272 41.334 39.000 0.102 0.000 1.199 36 F HN 0.697 nan 8.300 nan 0.000 0.444 37 D N 2.873 123.001 120.400 -0.453 0.000 2.696 37 D HA 0.174 4.809 4.640 -0.008 0.000 0.251 37 D C 0.593 176.708 176.300 -0.308 0.000 1.188 37 D CA -0.085 53.786 54.000 -0.214 0.000 0.876 37 D CB 2.194 42.892 40.800 -0.169 0.000 1.334 37 D HN 0.565 nan 8.370 nan 0.000 0.540 38 S N 2.543 118.289 115.700 0.077 0.000 2.440 38 S HA -0.181 4.284 4.470 -0.008 0.000 0.238 38 S C 1.068 175.680 174.600 0.020 0.000 1.010 38 S CA 0.910 59.206 58.200 0.159 0.000 0.972 38 S CB 0.074 63.487 63.200 0.356 0.000 0.774 38 S HN 0.390 nan 8.310 nan 0.000 0.501 39 D N 1.936 122.328 120.400 -0.013 0.000 2.347 39 D HA 0.406 5.041 4.640 -0.008 0.000 0.213 39 D C 0.787 177.046 176.300 -0.068 0.000 0.985 39 D CA 0.626 54.612 54.000 -0.024 0.000 0.879 39 D CB 0.008 40.799 40.800 -0.015 0.000 0.919 39 D HN 0.619 nan 8.370 nan 0.000 0.526 40 A N 0.027 122.769 122.820 -0.131 0.000 2.351 40 A HA 0.571 4.886 4.320 -0.008 0.000 0.257 40 A C 1.395 178.903 177.584 -0.127 0.000 1.087 40 A CA 0.235 52.186 52.037 -0.144 0.000 0.798 40 A CB 0.809 19.684 19.000 -0.208 0.000 1.033 40 A HN 0.126 nan 8.150 nan 0.000 0.488 41 A N 0.835 123.597 122.820 -0.097 0.000 2.014 41 A HA 0.024 4.339 4.320 -0.008 0.000 0.218 41 A C 2.312 179.853 177.584 -0.071 0.000 1.163 41 A CA 1.873 53.868 52.037 -0.069 0.000 0.652 41 A CB -0.891 18.076 19.000 -0.055 0.000 0.808 41 A HN 1.586 nan 8.150 nan 0.000 0.449 42 S N -1.321 114.319 115.700 -0.099 0.000 2.402 42 S HA -0.180 4.285 4.470 -0.008 0.000 0.229 42 S C 0.908 175.479 174.600 -0.049 0.000 1.021 42 S CA 1.123 59.276 58.200 -0.079 0.000 0.974 42 S CB -0.346 62.793 63.200 -0.101 0.000 0.800 42 S HN 0.540 nan 8.310 nan 0.000 0.484 43 Q N 0.466 120.205 119.800 -0.101 0.000 2.457 43 Q HA -0.133 4.202 4.340 -0.008 0.000 0.283 43 Q C -0.714 175.402 176.000 0.193 0.000 1.234 43 Q CA 0.944 56.747 55.803 -0.000 0.000 0.877 43 Q CB -1.260 27.536 28.738 0.096 0.000 1.250 43 Q HN 0.648 nan 8.270 nan 0.000 0.481 44 R N -0.317 120.233 120.500 0.083 0.000 2.795 44 R HA 0.515 4.850 4.340 -0.008 0.000 0.275 44 R C 0.216 176.695 176.300 0.298 0.000 0.981 44 R CA -1.359 54.880 56.100 0.231 0.000 0.917 44 R CB 0.898 31.258 30.300 0.099 0.000 1.202 44 R HN 0.172 nan 8.270 nan 0.000 0.469 45 M N 1.665 121.533 119.600 0.447 0.000 2.248 45 M HA 0.039 4.514 4.480 -0.008 0.000 0.345 45 M C -0.523 175.940 176.300 0.271 0.000 1.243 45 M CA 1.293 56.841 55.300 0.414 0.000 1.090 45 M CB 0.293 33.123 32.600 0.383 0.000 1.683 45 M HN 0.373 nan 8.290 nan 0.000 0.450 46 E N 6.188 126.458 120.200 0.116 0.000 2.266 46 E HA 0.511 4.856 4.350 -0.008 0.000 0.268 46 E C -2.571 173.958 176.600 -0.119 0.000 0.879 46 E CA -2.127 54.178 56.400 -0.159 0.000 0.762 46 E CB 1.478 31.072 29.700 -0.177 0.000 1.199 46 E HN 0.466 nan 8.360 nan 0.000 0.422 47 P HA 0.141 nan 4.420 nan 0.000 0.275 47 P C -0.255 176.948 177.300 -0.161 0.000 1.227 47 P CA -0.302 62.727 63.100 -0.119 0.000 0.781 47 P CB 1.070 32.641 31.700 -0.215 0.000 0.906 48 R N 0.714 121.113 120.500 -0.168 0.000 2.531 48 R HA 0.470 4.805 4.340 -0.008 0.000 0.316 48 R C 0.177 176.346 176.300 -0.219 0.000 0.955 48 R CA -0.197 55.788 56.100 -0.192 0.000 1.120 48 R CB 0.787 30.964 30.300 -0.205 0.000 1.361 48 R HN 0.552 nan 8.270 nan 0.000 0.534 49 A N 1.506 124.135 122.820 -0.319 0.000 2.475 49 A HA 0.596 4.911 4.320 -0.008 0.000 0.301 49 A C -2.107 175.184 177.584 -0.489 0.000 1.059 49 A CA -1.268 50.493 52.037 -0.460 0.000 0.710 49 A CB 1.951 20.440 19.000 -0.851 0.000 1.288 49 A HN -0.189 nan 8.150 nan 0.000 0.408 50 P HA -0.126 nan 4.420 nan 0.000 0.218 50 P C 1.285 178.522 177.300 -0.104 0.000 1.149 50 P CA 1.378 64.388 63.100 -0.150 0.000 0.817 50 P CB -0.143 31.540 31.700 -0.029 0.000 0.785 51 W N -0.480 120.828 121.300 0.015 0.000 2.595 51 W HA 0.053 4.708 4.660 -0.010 0.000 0.257 51 W C 1.299 177.826 176.519 0.015 0.000 1.267 51 W CA -0.179 57.173 57.345 0.010 0.000 1.300 51 W CB -1.337 28.115 29.460 -0.013 0.000 1.120 51 W HN -0.134 nan 8.180 nan 0.000 0.618 52 I N 1.656 122.035 120.570 -0.318 0.000 3.603 52 I HA -0.032 4.133 4.170 -0.008 0.000 0.297 52 I C 2.055 178.244 176.117 0.120 0.000 1.269 52 I CA 0.814 62.023 61.300 -0.152 0.000 1.361 52 I CB -0.320 37.493 38.000 -0.312 0.000 1.063 52 I HN -0.121 nan 8.210 nan 0.000 0.448 53 E N -0.112 120.145 120.200 0.095 0.000 2.409 53 E HA -0.211 4.134 4.350 -0.008 0.000 0.198 53 E C 1.687 178.394 176.600 0.178 0.000 1.024 53 E CA 0.446 56.942 56.400 0.161 0.000 0.861 53 E CB -0.068 29.649 29.700 0.028 0.000 0.788 53 E HN 0.639 nan 8.360 nan 0.000 0.521 54 Q N 0.690 120.580 119.800 0.150 0.000 2.291 54 Q HA -0.080 4.255 4.340 -0.008 0.000 0.206 54 Q C 0.304 176.390 176.000 0.143 0.000 0.976 54 Q CA 0.628 56.515 55.803 0.140 0.000 0.875 54 Q CB 0.152 28.977 28.738 0.144 0.000 0.927 54 Q HN 0.178 nan 8.270 nan 0.000 0.450 55 E N 0.688 120.965 120.200 0.127 0.000 2.354 55 E HA 0.197 4.542 4.350 -0.008 0.000 0.269 55 E C 0.142 176.891 176.600 0.249 0.000 1.036 55 E CA 0.061 56.475 56.400 0.024 0.000 0.876 55 E CB 0.950 30.310 29.700 -0.567 0.000 1.009 55 E HN 0.200 nan 8.360 nan 0.000 0.416 56 G N 2.267 111.191 108.800 0.206 0.000 2.557 56 G HA2 0.215 4.170 3.960 -0.008 0.000 0.292 56 G HA3 0.215 4.170 3.960 -0.008 0.000 0.292 56 G C -1.700 173.420 174.900 0.368 0.000 1.237 56 G CA -1.049 44.216 45.100 0.276 0.000 0.978 56 G HN 0.271 nan 8.290 nan 0.000 0.498 57 P HA -0.095 nan 4.420 nan 0.000 0.219 57 P C 1.806 179.271 177.300 0.275 0.000 1.146 57 P CA 1.300 64.609 63.100 0.348 0.000 0.808 57 P CB 0.232 32.061 31.700 0.216 0.000 0.779 58 E N -0.564 119.761 120.200 0.209 0.000 2.150 58 E HA -0.233 4.111 4.350 -0.008 0.000 0.193 58 E C 1.950 178.636 176.600 0.145 0.000 0.985 58 E CA 1.296 57.793 56.400 0.162 0.000 0.814 58 E CB -1.458 28.330 29.700 0.147 0.000 0.752 58 E HN 0.305 nan 8.360 nan 0.000 0.466 59 Y N 0.493 120.785 120.300 -0.013 0.000 2.114 59 Y HA -0.181 4.364 4.550 -0.009 0.000 0.284 59 Y C 1.997 177.721 175.900 -0.293 0.000 1.143 59 Y CA 2.255 60.236 58.100 -0.199 0.000 1.135 59 Y CB -0.638 37.572 38.460 -0.417 0.000 0.980 59 Y HN -0.018 nan 8.280 nan 0.000 0.499 60 W N 0.787 122.193 121.300 0.177 0.000 2.363 60 W HA -0.154 4.501 4.660 -0.009 0.000 0.296 60 W C 2.105 178.624 176.519 0.000 0.000 1.212 60 W CA 1.054 58.441 57.345 0.071 0.000 1.260 60 W CB -0.389 29.154 29.460 0.137 0.000 1.131 60 W HN 0.069 nan 8.180 nan 0.000 0.530 61 D N -0.545 119.970 120.400 0.191 0.000 2.117 61 D HA -0.109 4.526 4.640 -0.008 0.000 0.198 61 D C 2.413 178.729 176.300 0.026 0.000 0.982 61 D CA 1.829 55.896 54.000 0.113 0.000 0.828 61 D CB -1.068 39.795 40.800 0.105 0.000 0.967 61 D HN 0.211 nan 8.370 nan 0.000 0.464 62 G N 0.764 109.542 108.800 -0.037 0.000 2.403 62 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.216 62 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.216 62 G C 1.517 176.321 174.900 -0.160 0.000 1.154 62 G CA 0.312 45.366 45.100 -0.077 0.000 0.784 62 G HN 0.119 nan 8.290 nan 0.000 0.538 63 E N 0.637 120.656 120.200 -0.302 0.000 2.106 63 E HA -0.076 4.269 4.350 -0.008 0.000 0.192 63 E C 2.729 179.240 176.600 -0.148 0.000 0.984 63 E CA 1.184 57.389 56.400 -0.325 0.000 0.806 63 E CB -0.680 28.697 29.700 -0.539 0.000 0.750 63 E HN 0.309 nan 8.360 nan 0.000 0.458 64 T N 1.232 115.767 114.554 -0.031 0.000 2.708 64 T HA -0.158 4.187 4.350 -0.008 0.000 0.266 64 T C 1.949 176.613 174.700 -0.060 0.000 1.037 64 T CA 1.445 63.561 62.100 0.026 0.000 1.146 64 T CB -0.098 68.852 68.868 0.137 0.000 0.865 64 T HN 0.165 nan 8.240 nan 0.000 0.435 65 R N 1.175 121.647 120.500 -0.047 0.000 2.083 65 R HA -0.100 4.235 4.340 -0.008 0.000 0.237 65 R C 2.257 178.499 176.300 -0.096 0.000 1.137 65 R CA 1.570 57.635 56.100 -0.057 0.000 0.951 65 R CB -0.072 30.209 30.300 -0.031 0.000 0.851 65 R HN 0.316 nan 8.270 nan 0.000 0.434 66 K N -0.312 120.023 120.400 -0.108 0.000 2.057 66 K HA -0.053 4.262 4.320 -0.008 0.000 0.206 66 K C 1.994 178.509 176.600 -0.142 0.000 1.050 66 K CA 1.358 57.589 56.287 -0.094 0.000 0.935 66 K CB 0.060 32.497 32.500 -0.106 0.000 0.715 66 K HN 0.050 nan 8.250 nan 0.000 0.439 67 V N 1.901 121.649 119.914 -0.276 0.000 2.548 67 V HA -0.197 3.918 4.120 -0.008 0.000 0.249 67 V C 1.926 177.751 176.094 -0.448 0.000 1.055 67 V CA 1.561 63.638 62.300 -0.372 0.000 1.065 67 V CB -0.343 31.287 31.823 -0.322 0.000 0.681 67 V HN 0.266 nan 8.190 nan 0.000 0.462 68 K N 0.454 120.586 120.400 -0.448 0.000 2.097 68 K HA -0.091 4.224 4.320 -0.008 0.000 0.205 68 K C 2.306 178.717 176.600 -0.315 0.000 1.050 68 K CA 1.374 57.408 56.287 -0.423 0.000 0.938 68 K CB -0.361 31.997 32.500 -0.238 0.000 0.718 68 K HN 0.470 nan 8.250 nan 0.000 0.442 69 A N 1.055 123.757 122.820 -0.197 0.000 1.933 69 A HA -0.192 4.123 4.320 -0.008 0.000 0.218 69 A C 1.654 179.127 177.584 -0.185 0.000 1.175 69 A CA 1.512 53.458 52.037 -0.152 0.000 0.628 69 A CB -0.682 18.262 19.000 -0.093 0.000 0.814 69 A HN 0.265 nan 8.150 nan 0.000 0.444 70 H N -0.659 118.182 119.070 -0.382 0.000 2.352 70 H HA -0.086 4.464 4.556 -0.009 0.000 0.299 70 H C 2.610 177.538 175.328 -0.667 0.000 1.097 70 H CA 1.600 57.358 56.048 -0.483 0.000 1.311 70 H CB -0.259 29.185 29.762 -0.531 0.000 1.377 70 H HN 0.511 nan 8.280 nan 0.000 0.504 71 S N -0.317 114.878 115.700 -0.843 0.000 2.382 71 S HA -0.184 4.281 4.470 -0.008 0.000 0.228 71 S C 1.996 176.327 174.600 -0.448 0.000 1.027 71 S CA 1.065 58.566 58.200 -1.165 0.000 0.991 71 S CB 0.001 62.349 63.200 -1.421 0.000 0.823 71 S HN 0.370 nan 8.310 nan 0.000 0.469 72 Q N 0.490 120.106 119.800 -0.308 0.000 2.119 72 Q HA -0.052 4.283 4.340 -0.008 0.000 0.201 72 Q C 2.370 178.320 176.000 -0.085 0.000 0.972 72 Q CA 1.768 57.480 55.803 -0.151 0.000 0.847 72 Q CB -1.342 27.321 28.738 -0.126 0.000 0.903 72 Q HN 0.578 nan 8.270 nan 0.000 0.433 73 T N 0.489 114.980 114.554 -0.105 0.000 2.684 73 T HA -0.158 4.187 4.350 -0.008 0.000 0.267 73 T C 1.658 176.445 174.700 0.145 0.000 1.036 73 T CA 1.425 63.520 62.100 -0.007 0.000 1.148 73 T CB -0.373 68.462 68.868 -0.054 0.000 0.863 73 T HN 0.493 nan 8.240 nan 0.000 0.436 74 H N 0.192 119.262 119.070 0.001 0.000 2.387 74 H HA 0.013 4.564 4.556 -0.008 0.000 0.299 74 H C 2.785 178.145 175.328 0.054 0.000 1.090 74 H CA 0.709 56.805 56.048 0.081 0.000 1.332 74 H CB 0.097 29.946 29.762 0.145 0.000 1.386 74 H HN 0.030 nan 8.280 nan 0.000 0.516 75 R N 1.524 122.105 120.500 0.136 0.000 2.091 75 R HA -0.118 4.217 4.340 -0.008 0.000 0.238 75 R C 2.135 178.458 176.300 0.038 0.000 1.136 75 R CA 1.257 57.401 56.100 0.073 0.000 0.959 75 R CB -0.649 29.668 30.300 0.028 0.000 0.856 75 R HN 0.181 nan 8.270 nan 0.000 0.437 76 V N 1.912 121.840 119.914 0.023 0.000 2.343 76 V HA -0.224 3.891 4.120 -0.008 0.000 0.247 76 V C 1.945 178.015 176.094 -0.040 0.000 1.051 76 V CA 2.184 64.477 62.300 -0.012 0.000 1.036 76 V CB -0.554 31.262 31.823 -0.013 0.000 0.654 76 V HN 0.292 nan 8.190 nan 0.000 0.451 77 D N 0.120 120.520 120.400 0.000 0.000 2.123 77 D HA -0.146 4.489 4.640 -0.008 0.000 0.196 77 D C 2.122 178.338 176.300 -0.139 0.000 0.992 77 D CA 1.178 55.141 54.000 -0.063 0.000 0.833 77 D CB -0.302 40.542 40.800 0.074 0.000 0.954 77 D HN 0.338 nan 8.370 nan 0.000 0.455 78 L N 0.465 121.663 121.223 -0.041 0.000 2.083 78 L HA -0.091 4.244 4.340 -0.008 0.000 0.209 78 L C 2.522 179.346 176.870 -0.077 0.000 1.083 78 L CA 1.436 56.264 54.840 -0.020 0.000 0.752 78 L CB -0.529 41.581 42.059 0.085 0.000 0.899 78 L HN 0.099 nan 8.230 nan 0.000 0.433 79 G N -1.289 107.465 108.800 -0.077 0.000 2.394 79 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.215 79 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.215 79 G C 1.569 176.357 174.900 -0.186 0.000 1.165 79 G CA 1.091 46.135 45.100 -0.094 0.000 0.784 79 G HN 0.271 nan 8.290 nan 0.000 0.535 80 T N 1.457 115.844 114.554 -0.277 0.000 2.746 80 T HA -0.044 4.301 4.350 -0.008 0.000 0.267 80 T C 2.413 176.682 174.700 -0.719 0.000 1.039 80 T CA 0.904 62.703 62.100 -0.502 0.000 1.142 80 T CB -0.194 68.336 68.868 -0.564 0.000 0.866 80 T HN 0.135 nan 8.240 nan 0.000 0.444 81 L N 0.365 121.214 121.223 -0.623 0.000 2.141 81 L HA 0.022 4.357 4.340 -0.008 0.000 0.209 81 L C 2.829 179.533 176.870 -0.277 0.000 1.094 81 L CA 1.005 55.476 54.840 -0.615 0.000 0.763 81 L CB -0.439 40.997 42.059 -1.038 0.000 0.908 81 L HN 0.131 nan 8.230 nan 0.000 0.437 82 R N 0.244 120.615 120.500 -0.216 0.000 2.105 82 R HA -0.163 4.172 4.340 -0.008 0.000 0.239 82 R C 2.171 178.449 176.300 -0.036 0.000 1.135 82 R CA 1.583 57.627 56.100 -0.094 0.000 0.967 82 R CB -0.385 29.867 30.300 -0.080 0.000 0.861 82 R HN 0.411 nan 8.270 nan 0.000 0.442 83 G N -0.677 108.067 108.800 -0.094 0.000 2.396 83 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.214 83 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.214 83 G C 0.923 175.855 174.900 0.053 0.000 1.166 83 G CA 0.207 45.288 45.100 -0.030 0.000 0.793 83 G HN 0.258 nan 8.290 nan 0.000 0.533 84 Y N 0.077 120.283 120.300 -0.158 0.000 2.207 84 Y HA -0.064 4.480 4.550 -0.009 0.000 0.287 84 Y C 2.086 177.766 175.900 -0.367 0.000 1.156 84 Y CA 0.102 58.027 58.100 -0.291 0.000 1.182 84 Y CB -0.807 37.395 38.460 -0.430 0.000 0.979 84 Y HN 0.306 nan 8.280 nan 0.000 0.521 85 Y N -0.255 120.111 120.300 0.111 0.000 2.466 85 Y HA 0.110 4.655 4.550 -0.007 0.000 0.272 85 Y C 1.019 176.955 175.900 0.059 0.000 1.169 85 Y CA -0.178 57.976 58.100 0.090 0.000 1.285 85 Y CB -0.545 37.992 38.460 0.127 0.000 1.078 85 Y HN 0.113 nan 8.280 nan 0.000 0.523 86 N N 1.366 120.140 118.700 0.123 0.000 2.725 86 N HA -0.247 4.488 4.740 -0.008 0.000 0.251 86 N C -0.810 174.758 175.510 0.096 0.000 1.031 86 N CA 0.545 53.646 53.050 0.086 0.000 0.720 86 N CB -0.847 37.680 38.487 0.067 0.000 0.930 86 N HN 0.490 nan 8.380 nan 0.000 0.543 87 Q N -0.313 119.543 119.800 0.093 0.000 2.221 87 Q HA 0.450 4.785 4.340 -0.008 0.000 0.242 87 Q C 0.281 176.327 176.000 0.076 0.000 0.940 87 Q CA -0.576 55.279 55.803 0.086 0.000 0.896 87 Q CB 1.358 30.115 28.738 0.033 0.000 1.226 87 Q HN 0.354 nan 8.270 nan 0.000 0.463 88 S N 0.191 115.951 115.700 0.100 0.000 2.589 88 S HA -0.013 4.452 4.470 -0.008 0.000 0.265 88 S C 0.382 175.044 174.600 0.103 0.000 1.342 88 S CA -0.136 58.117 58.200 0.089 0.000 1.005 88 S CB 0.472 63.724 63.200 0.086 0.000 0.909 88 S HN 0.612 nan 8.310 nan 0.000 0.555 89 E N 1.287 121.534 120.200 0.078 0.000 2.465 89 E HA 0.166 4.511 4.350 -0.008 0.000 0.191 89 E C 1.342 177.991 176.600 0.082 0.000 1.053 89 E CA 0.291 56.738 56.400 0.079 0.000 0.869 89 E CB 0.067 29.798 29.700 0.051 0.000 0.977 89 E HN 0.634 nan 8.360 nan 0.000 0.483 90 A N 1.270 124.138 122.820 0.079 0.000 2.081 90 A HA 0.201 4.516 4.320 -0.008 0.000 0.214 90 A C 1.328 178.939 177.584 0.044 0.000 1.158 90 A CA 0.523 52.593 52.037 0.055 0.000 0.724 90 A CB 0.152 19.176 19.000 0.041 0.000 0.826 90 A HN 0.210 nan 8.150 nan 0.000 0.463 91 G N -0.730 108.114 108.800 0.073 0.000 2.437 91 G HA2 0.434 4.389 3.960 -0.008 0.000 0.319 91 G HA3 0.434 4.389 3.960 -0.008 0.000 0.319 91 G C -0.237 174.593 174.900 -0.117 0.000 1.158 91 G CA 0.159 45.230 45.100 -0.048 0.000 0.899 91 G HN 0.206 nan 8.290 nan 0.000 0.502 92 S N -0.151 115.402 115.700 -0.246 0.000 2.525 92 S HA 0.508 4.973 4.470 -0.008 0.000 0.278 92 S C -0.404 173.909 174.600 -0.478 0.000 1.234 92 S CA -0.710 57.370 58.200 -0.201 0.000 1.058 92 S CB 0.186 63.317 63.200 -0.116 0.000 0.983 92 S HN 0.566 nan 8.310 nan 0.000 0.495 93 H N 1.760 120.827 119.070 -0.005 0.000 2.834 93 H HA 0.506 5.056 4.556 -0.009 0.000 0.369 93 H C -0.707 174.606 175.328 -0.024 0.000 1.174 93 H CA -0.649 55.363 56.048 -0.059 0.000 1.165 93 H CB 1.980 31.747 29.762 0.009 0.000 1.820 93 H HN 0.529 nan 8.280 nan 0.000 0.558 94 T N 1.484 116.054 114.554 0.026 0.000 2.886 94 T HA 0.292 4.637 4.350 -0.008 0.000 0.292 94 T C -0.616 174.120 174.700 0.059 0.000 1.012 94 T CA -0.640 61.478 62.100 0.030 0.000 0.982 94 T CB 2.046 70.896 68.868 -0.030 0.000 1.018 94 T HN 0.338 nan 8.240 nan 0.000 0.451 95 V N 3.431 123.366 119.914 0.035 0.000 2.513 95 V HA 0.685 4.800 4.120 -0.008 0.000 0.299 95 V C -1.310 174.666 176.094 -0.197 0.000 1.035 95 V CA -0.366 61.850 62.300 -0.139 0.000 0.889 95 V CB 1.746 33.359 31.823 -0.350 0.000 0.988 95 V HN 0.927 nan 8.190 nan 0.000 0.440 96 Q N 5.088 124.731 119.800 -0.263 0.000 2.372 96 Q HA 0.630 4.965 4.340 -0.008 0.000 0.273 96 Q C -1.095 174.808 176.000 -0.161 0.000 1.078 96 Q CA -0.670 55.084 55.803 -0.082 0.000 0.806 96 Q CB 2.927 31.679 28.738 0.023 0.000 1.332 96 Q HN 0.804 nan 8.270 nan 0.000 0.435 97 R N 2.426 123.000 120.500 0.124 0.000 2.621 97 R HA 0.582 4.917 4.340 -0.008 0.000 0.284 97 R C -1.714 174.732 176.300 0.243 0.000 0.998 97 R CA -0.566 55.659 56.100 0.208 0.000 0.895 97 R CB 1.639 32.188 30.300 0.416 0.000 1.195 97 R HN 0.587 nan 8.270 nan 0.000 0.450 98 M N 5.296 124.957 119.600 0.101 0.000 2.393 98 M HA 0.363 4.838 4.480 -0.008 0.000 0.299 98 M C -2.026 174.318 176.300 0.074 0.000 1.103 98 M CA -0.664 54.572 55.300 -0.107 0.000 0.910 98 M CB 1.775 34.185 32.600 -0.316 0.000 1.659 98 M HN 0.725 nan 8.290 nan 0.000 0.445 99 Y N 1.523 121.919 120.300 0.160 0.000 2.615 99 Y HA 0.963 5.508 4.550 -0.008 0.000 0.341 99 Y C -0.543 175.531 175.900 0.290 0.000 1.089 99 Y CA -0.762 57.501 58.100 0.271 0.000 1.049 99 Y CB 1.204 39.859 38.460 0.325 0.000 1.296 99 Y HN 0.887 nan 8.280 nan 0.000 0.470 100 G N -0.759 108.240 108.800 0.332 0.000 2.342 100 G HA2 0.510 4.465 3.960 -0.008 0.000 0.297 100 G HA3 0.510 4.465 3.960 -0.008 0.000 0.297 100 G C -1.750 172.899 174.900 -0.419 0.000 1.313 100 G CA -0.436 44.733 45.100 0.115 0.000 0.830 100 G HN 1.607 nan 8.290 nan 0.000 0.506 101 c N -0.688 117.809 118.600 -0.171 0.000 2.994 101 c HA 0.911 5.476 4.570 -0.008 0.000 0.305 101 c C -1.369 172.708 174.090 -0.021 0.000 1.251 101 c CA -1.204 55.040 56.329 -0.142 0.000 1.478 101 c CB 1.682 44.220 42.510 0.046 0.000 1.922 101 c HN 0.713 nan 8.230 nan 0.000 0.472 102 D N 1.078 121.437 120.400 -0.068 0.000 2.342 102 D HA 0.661 5.296 4.640 -0.008 0.000 0.243 102 D C -0.191 176.033 176.300 -0.127 0.000 1.019 102 D CA -0.152 53.825 54.000 -0.039 0.000 0.864 102 D CB 2.135 42.927 40.800 -0.014 0.000 1.315 102 D HN 0.923 nan 8.370 nan 0.000 0.468 103 V N -1.525 118.343 119.914 -0.077 0.000 2.815 103 V HA 0.963 5.078 4.120 -0.008 0.000 0.314 103 V C 0.590 176.623 176.094 -0.102 0.000 1.064 103 V CA -0.677 61.572 62.300 -0.086 0.000 0.952 103 V CB 1.496 33.279 31.823 -0.067 0.000 1.020 103 V HN 0.509 nan 8.190 nan 0.000 0.439 104 G N 1.360 110.115 108.800 -0.075 0.000 2.510 104 G HA2 0.404 4.359 3.960 -0.008 0.000 0.280 104 G HA3 0.404 4.359 3.960 -0.008 0.000 0.280 104 G C 0.707 175.588 174.900 -0.032 0.000 1.386 104 G CA 0.074 45.137 45.100 -0.062 0.000 1.047 104 G HN 0.928 nan 8.290 nan 0.000 0.527 105 S N 0.217 115.921 115.700 0.005 0.000 2.481 105 S HA -0.080 4.385 4.470 -0.008 0.000 0.231 105 S C 1.632 176.370 174.600 0.231 0.000 0.996 105 S CA 1.322 59.572 58.200 0.083 0.000 0.942 105 S CB -0.133 63.103 63.200 0.060 0.000 0.768 105 S HN 0.742 nan 8.310 nan 0.000 0.520 106 D N -0.898 119.615 120.400 0.188 0.000 2.349 106 D HA -0.071 4.564 4.640 -0.008 0.000 0.224 106 D C -0.089 176.427 176.300 0.360 0.000 1.029 106 D CA -0.186 53.949 54.000 0.225 0.000 0.879 106 D CB -0.599 40.275 40.800 0.123 0.000 0.906 106 D HN 0.397 nan 8.370 nan 0.000 0.528 107 W N 0.411 121.729 121.300 0.029 0.000 3.834 107 W HA -0.251 4.406 4.660 -0.006 0.000 0.320 107 W C -0.060 176.479 176.519 0.033 0.000 1.201 107 W CA 0.001 57.365 57.345 0.033 0.000 0.701 107 W CB -2.322 27.150 29.460 0.020 0.000 2.264 107 W HN 0.039 nan 8.180 nan 0.000 1.413 108 R N -0.066 120.550 120.500 0.192 0.000 2.720 108 R HA 0.526 4.861 4.340 -0.008 0.000 0.272 108 R C 0.197 176.575 176.300 0.129 0.000 0.991 108 R CA -1.357 54.837 56.100 0.158 0.000 1.010 108 R CB 0.671 31.052 30.300 0.136 0.000 1.141 108 R HN -0.147 nan 8.270 nan 0.000 0.494 109 F N 2.075 122.038 119.950 0.022 0.000 2.604 109 F HA -0.148 4.374 4.527 -0.008 0.000 0.390 109 F C 0.558 176.364 175.800 0.011 0.000 1.053 109 F CA 0.433 58.436 58.000 0.004 0.000 1.256 109 F CB 0.443 39.436 39.000 -0.011 0.000 0.996 109 F HN 0.435 nan 8.300 nan 0.000 0.564 110 L N 5.944 126.640 121.223 -0.878 0.000 2.519 110 L HA 0.401 4.736 4.340 -0.008 0.000 0.194 110 L C 0.027 176.322 176.870 -0.958 0.000 1.072 110 L CA 0.837 55.287 54.840 -0.649 0.000 0.845 110 L CB -0.168 41.702 42.059 -0.314 0.000 1.138 110 L HN 0.772 nan 8.230 nan 0.000 0.487 111 R N -1.468 118.340 120.500 -1.154 0.000 2.690 111 R HA 0.659 4.994 4.340 -0.008 0.000 0.269 111 R C -1.058 175.053 176.300 -0.315 0.000 1.037 111 R CA -0.485 55.258 56.100 -0.596 0.000 0.877 111 R CB 0.635 30.862 30.300 -0.122 0.000 1.255 111 R HN 0.068 nan 8.270 nan 0.000 0.467 112 G N 0.569 109.428 108.800 0.099 0.000 2.605 112 G HA2 0.767 4.722 3.960 -0.008 0.000 0.296 112 G HA3 0.767 4.722 3.960 -0.008 0.000 0.296 112 G C -1.812 173.119 174.900 0.052 0.000 1.304 112 G CA -0.940 44.162 45.100 0.003 0.000 0.941 112 G HN 0.641 nan 8.290 nan 0.000 0.475 113 Y N -1.900 118.549 120.300 0.247 0.000 2.604 113 Y HA 0.755 5.303 4.550 -0.004 0.000 0.331 113 Y C -1.081 175.039 175.900 0.367 0.000 1.158 113 Y CA -1.510 56.735 58.100 0.241 0.000 1.056 113 Y CB 1.543 40.107 38.460 0.172 0.000 1.330 113 Y HN 0.862 nan 8.280 nan 0.000 0.457 114 H N 1.100 120.425 119.070 0.425 0.000 3.179 114 H HA 0.509 5.060 4.556 -0.008 0.000 0.331 114 H C -1.762 173.843 175.328 0.462 0.000 1.013 114 H CA -0.404 55.919 56.048 0.459 0.000 1.430 114 H CB 1.237 31.226 29.762 0.378 0.000 1.895 114 H HN 0.695 nan 8.280 nan 0.000 0.468 115 Q N 3.970 123.991 119.800 0.369 0.000 2.375 115 Q HA 0.248 4.583 4.340 -0.008 0.000 0.271 115 Q C -1.627 174.631 176.000 0.430 0.000 1.074 115 Q CA -0.900 55.146 55.803 0.405 0.000 0.808 115 Q CB 3.260 32.157 28.738 0.266 0.000 1.327 115 Q HN 0.649 nan 8.270 nan 0.000 0.441 116 Y N 0.199 120.718 120.300 0.365 0.000 2.457 116 Y HA 0.652 5.197 4.550 -0.009 0.000 0.343 116 Y C -1.457 174.639 175.900 0.328 0.000 0.994 116 Y CA -0.575 57.736 58.100 0.353 0.000 1.031 116 Y CB 1.856 40.600 38.460 0.474 0.000 1.246 116 Y HN 0.715 nan 8.280 nan 0.000 0.449 117 A N 4.481 127.448 122.820 0.245 0.000 2.401 117 A HA 0.676 4.991 4.320 -0.008 0.000 0.310 117 A C -2.533 175.174 177.584 0.205 0.000 1.075 117 A CA -0.593 51.603 52.037 0.265 0.000 0.746 117 A CB 1.133 20.220 19.000 0.145 0.000 1.277 117 A HN 0.672 nan 8.150 nan 0.000 0.425 118 Y N 1.130 121.499 120.300 0.115 0.000 2.350 118 Y HA 0.435 4.980 4.550 -0.008 0.000 0.338 118 Y C -0.224 175.671 175.900 -0.008 0.000 0.961 118 Y CA -1.000 57.102 58.100 0.003 0.000 1.100 118 Y CB 1.223 39.653 38.460 -0.051 0.000 1.179 118 Y HN 0.891 nan 8.280 nan 0.000 0.454 119 D N 4.435 124.556 120.400 -0.466 0.000 2.708 119 D HA -0.183 4.452 4.640 -0.008 0.000 0.236 119 D C 1.112 177.318 176.300 -0.157 0.000 1.146 119 D CA 1.981 55.752 54.000 -0.382 0.000 0.662 119 D CB -1.144 39.327 40.800 -0.549 0.000 1.059 119 D HN 1.272 nan 8.370 nan 0.000 0.428 120 G N -0.638 108.120 108.800 -0.070 0.000 2.143 120 G HA2 -0.356 3.599 3.960 -0.008 0.000 0.248 120 G HA3 -0.356 3.599 3.960 -0.008 0.000 0.248 120 G C 0.193 175.106 174.900 0.021 0.000 0.991 120 G CA 0.818 45.910 45.100 -0.014 0.000 0.689 120 G HN 0.511 nan 8.290 nan 0.000 0.522 121 K N 0.301 120.731 120.400 0.050 0.000 2.375 121 K HA 0.424 4.739 4.320 -0.008 0.000 0.249 121 K C -0.840 175.865 176.600 0.176 0.000 0.942 121 K CA -1.195 55.148 56.287 0.093 0.000 0.806 121 K CB 1.472 34.016 32.500 0.073 0.000 1.227 121 K HN 0.024 nan 8.250 nan 0.000 0.430 122 D N 1.488 121.991 120.400 0.173 0.000 2.525 122 D HA -0.102 4.533 4.640 -0.008 0.000 0.235 122 D C -0.043 176.441 176.300 0.307 0.000 1.137 122 D CA 0.789 54.924 54.000 0.224 0.000 0.868 122 D CB 0.444 41.344 40.800 0.165 0.000 1.180 122 D HN 0.511 nan 8.370 nan 0.000 0.465 123 Y N 2.435 122.885 120.300 0.250 0.000 2.808 123 Y HA 0.390 4.934 4.550 -0.010 0.000 0.244 123 Y C 0.065 176.067 175.900 0.170 0.000 1.033 123 Y CA -0.005 58.242 58.100 0.246 0.000 1.415 123 Y CB 0.656 39.332 38.460 0.359 0.000 1.420 123 Y HN 0.414 nan 8.280 nan 0.000 0.484 124 I N 0.737 121.448 120.570 0.235 0.000 2.827 124 I HA 0.672 4.837 4.170 -0.008 0.000 0.298 124 I C -1.794 174.594 176.117 0.452 0.000 1.235 124 I CA -0.981 60.411 61.300 0.153 0.000 1.021 124 I CB 2.117 40.048 38.000 -0.115 0.000 1.259 124 I HN 0.224 nan 8.210 nan 0.000 0.427 125 A N 5.856 128.980 122.820 0.506 0.000 2.549 125 A HA 0.674 4.989 4.320 -0.008 0.000 0.297 125 A C -1.845 176.058 177.584 0.532 0.000 1.061 125 A CA -0.521 51.851 52.037 0.558 0.000 0.690 125 A CB 1.561 20.784 19.000 0.370 0.000 1.287 125 A HN 0.530 nan 8.150 nan 0.000 0.402 126 L N 1.557 122.998 121.223 0.362 0.000 2.426 126 L HA 0.273 4.608 4.340 -0.008 0.000 0.271 126 L C 0.717 177.606 176.870 0.031 0.000 1.169 126 L CA 0.578 55.366 54.840 -0.087 0.000 0.836 126 L CB 0.175 42.115 42.059 -0.199 0.000 1.112 126 L HN 0.746 nan 8.230 nan 0.000 0.465 127 K N 2.155 122.520 120.400 -0.058 0.000 2.149 127 K HA 0.005 4.320 4.320 -0.008 0.000 0.245 127 K C 0.825 177.440 176.600 0.025 0.000 1.024 127 K CA -0.316 55.976 56.287 0.009 0.000 0.899 127 K CB 0.548 33.044 32.500 -0.007 0.000 1.038 127 K HN 0.502 nan 8.250 nan 0.000 0.496 128 E N 1.649 121.881 120.200 0.054 0.000 2.130 128 E HA -0.240 4.105 4.350 -0.008 0.000 0.196 128 E C 1.109 177.751 176.600 0.070 0.000 0.998 128 E CA 2.166 58.612 56.400 0.077 0.000 0.806 128 E CB -0.107 29.631 29.700 0.065 0.000 0.738 128 E HN 0.635 nan 8.360 nan 0.000 0.459 129 D N -0.087 120.334 120.400 0.034 0.000 2.363 129 D HA -0.144 4.491 4.640 -0.008 0.000 0.220 129 D C 0.877 177.175 176.300 -0.003 0.000 0.994 129 D CA 0.485 54.502 54.000 0.028 0.000 0.890 129 D CB -0.311 40.494 40.800 0.009 0.000 0.906 129 D HN 0.434 nan 8.370 nan 0.000 0.530 130 L N -1.808 119.391 121.223 -0.040 0.000 4.291 130 L HA -0.278 4.057 4.340 -0.008 0.000 0.413 130 L C 1.027 177.788 176.870 -0.181 0.000 1.162 130 L CA 0.570 55.345 54.840 -0.109 0.000 0.961 130 L CB -1.757 40.276 42.059 -0.044 0.000 2.095 130 L HN 0.146 nan 8.230 nan 0.000 0.838 131 R N -0.696 119.700 120.500 -0.174 0.000 2.487 131 R HA 0.251 4.586 4.340 -0.008 0.000 0.272 131 R C 0.521 176.714 176.300 -0.179 0.000 0.928 131 R CA 0.766 56.779 56.100 -0.145 0.000 1.077 131 R CB 1.123 31.385 30.300 -0.064 0.000 1.265 131 R HN 0.501 nan 8.270 nan 0.000 0.537 132 S N -1.422 114.106 115.700 -0.287 0.000 2.625 132 S HA 0.528 4.993 4.470 -0.008 0.000 0.271 132 S C -1.639 172.722 174.600 -0.399 0.000 1.161 132 S CA -1.059 56.999 58.200 -0.236 0.000 0.820 132 S CB 1.204 64.388 63.200 -0.026 0.000 1.137 132 S HN 0.184 nan 8.310 nan 0.000 0.470 133 W N 0.378 121.730 121.300 0.087 0.000 2.689 133 W HA 0.619 5.272 4.660 -0.010 0.000 0.340 133 W C -0.483 176.067 176.519 0.051 0.000 1.060 133 W CA -0.553 56.845 57.345 0.089 0.000 1.218 133 W CB 2.088 31.602 29.460 0.090 0.000 1.410 133 W HN 0.594 nan 8.180 nan 0.000 0.528 134 T N 2.685 117.419 114.554 0.300 0.000 2.770 134 T HA 0.593 4.938 4.350 -0.008 0.000 0.297 134 T C -0.192 174.580 174.700 0.119 0.000 0.997 134 T CA -0.408 61.794 62.100 0.171 0.000 0.949 134 T CB 0.489 69.445 68.868 0.146 0.000 0.941 134 T HN 0.476 nan 8.240 nan 0.000 0.457 135 A N 2.290 125.120 122.820 0.016 0.000 2.276 135 A HA 0.745 5.060 4.320 -0.008 0.000 0.316 135 A C 1.283 178.811 177.584 -0.093 0.000 1.229 135 A CA -0.660 51.298 52.037 -0.131 0.000 0.851 135 A CB 0.575 19.438 19.000 -0.227 0.000 1.165 135 A HN 0.919 nan 8.150 nan 0.000 0.513 136 A N 2.103 124.863 122.820 -0.101 0.000 2.067 136 A HA 0.330 4.645 4.320 -0.008 0.000 0.217 136 A C 0.671 178.244 177.584 -0.019 0.000 1.156 136 A CA 1.610 53.635 52.037 -0.019 0.000 0.683 136 A CB -0.269 18.757 19.000 0.044 0.000 0.808 136 A HN 0.947 nan 8.150 nan 0.000 0.455 137 D N -4.335 116.024 120.400 -0.069 0.000 2.677 137 D HA 0.279 4.914 4.640 -0.008 0.000 0.298 137 D C 0.384 176.609 176.300 -0.124 0.000 1.250 137 D CA -0.653 53.325 54.000 -0.037 0.000 0.888 137 D CB -0.163 40.682 40.800 0.075 0.000 1.397 137 D HN -0.181 nan 8.370 nan 0.000 0.461 138 M N 0.159 119.694 119.600 -0.108 0.000 2.319 138 M HA 0.122 4.597 4.480 -0.008 0.000 0.265 138 M C 1.987 178.121 176.300 -0.277 0.000 1.068 138 M CA 1.502 56.698 55.300 -0.173 0.000 1.118 138 M CB -1.496 31.026 32.600 -0.129 0.000 1.395 138 M HN 0.686 nan 8.290 nan 0.000 0.435 139 A N 0.525 123.172 122.820 -0.289 0.000 1.865 139 A HA -0.054 4.260 4.320 -0.008 0.000 0.217 139 A C 2.397 179.732 177.584 -0.415 0.000 1.191 139 A CA 2.254 54.042 52.037 -0.416 0.000 0.623 139 A CB -0.992 17.732 19.000 -0.460 0.000 0.826 139 A HN 0.468 nan 8.150 nan 0.000 0.444 140 A N -1.420 121.123 122.820 -0.461 0.000 2.070 140 A HA -0.150 4.165 4.320 -0.008 0.000 0.220 140 A C 2.037 179.248 177.584 -0.622 0.000 1.159 140 A CA 1.495 53.046 52.037 -0.810 0.000 0.656 140 A CB -0.412 17.927 19.000 -1.103 0.000 0.800 140 A HN 0.539 nan 8.150 nan 0.000 0.453 141 Q N -0.171 119.321 119.800 -0.514 0.000 2.124 141 Q HA -0.155 4.180 4.340 -0.008 0.000 0.202 141 Q C 2.384 177.936 176.000 -0.747 0.000 0.977 141 Q CA 2.084 57.521 55.803 -0.611 0.000 0.850 141 Q CB -0.927 27.525 28.738 -0.476 0.000 0.901 141 Q HN 0.914 nan 8.270 nan 0.000 0.429 142 T N -1.589 112.620 114.554 -0.576 0.000 2.684 142 T HA -0.163 4.182 4.350 -0.008 0.000 0.267 142 T C 1.988 176.402 174.700 -0.476 0.000 1.036 142 T CA 1.993 63.800 62.100 -0.487 0.000 1.148 142 T CB -0.745 67.767 68.868 -0.594 0.000 0.863 142 T HN 0.137 nan 8.240 nan 0.000 0.436 143 T N 1.659 115.875 114.554 -0.563 0.000 2.708 143 T HA -0.050 4.294 4.350 -0.008 0.000 0.266 143 T C 1.907 176.041 174.700 -0.943 0.000 1.037 143 T CA 1.621 63.232 62.100 -0.814 0.000 1.146 143 T CB -0.345 67.987 68.868 -0.892 0.000 0.865 143 T HN 0.580 nan 8.240 nan 0.000 0.435 144 K N 0.385 120.324 120.400 -0.769 0.000 2.032 144 K HA -0.205 4.110 4.320 -0.008 0.000 0.209 144 K C 2.095 178.539 176.600 -0.261 0.000 1.048 144 K CA 1.770 57.719 56.287 -0.562 0.000 0.927 144 K CB -0.246 32.022 32.500 -0.387 0.000 0.712 144 K HN 0.584 nan 8.250 nan 0.000 0.441 145 H N -0.398 118.535 119.070 -0.229 0.000 2.389 145 H HA -0.078 4.473 4.556 -0.008 0.000 0.299 145 H C 2.180 177.438 175.328 -0.116 0.000 1.081 145 H CA 1.317 57.285 56.048 -0.134 0.000 1.345 145 H CB 0.148 29.833 29.762 -0.129 0.000 1.393 145 H HN 0.217 nan 8.280 nan 0.000 0.520 146 K N 0.454 120.817 120.400 -0.062 0.000 2.057 146 K HA -0.177 4.138 4.320 -0.008 0.000 0.207 146 K C 1.493 178.160 176.600 0.113 0.000 1.049 146 K CA 1.438 57.713 56.287 -0.020 0.000 0.931 146 K CB -0.007 32.443 32.500 -0.082 0.000 0.714 146 K HN 0.281 nan 8.250 nan 0.000 0.440 147 W N 1.780 122.946 121.300 -0.223 0.000 2.436 147 W HA -0.012 4.643 4.660 -0.009 0.000 0.284 147 W C 1.834 178.312 176.519 -0.069 0.000 1.225 147 W CA 0.547 57.747 57.345 -0.241 0.000 1.271 147 W CB -0.623 28.480 29.460 -0.593 0.000 1.114 147 W HN 0.262 nan 8.180 nan 0.000 0.559 148 E N 0.048 120.361 120.200 0.189 0.000 2.077 148 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 148 E C 2.334 178.905 176.600 -0.049 0.000 0.989 148 E CA 1.478 57.981 56.400 0.171 0.000 0.800 148 E CB -0.416 29.393 29.700 0.182 0.000 0.746 148 E HN 0.111 nan 8.360 nan 0.000 0.452 149 A N 1.231 124.003 122.820 -0.080 0.000 1.933 149 A HA -0.040 4.275 4.320 -0.008 0.000 0.218 149 A C 2.211 179.556 177.584 -0.398 0.000 1.175 149 A CA 1.555 53.471 52.037 -0.201 0.000 0.628 149 A CB -0.292 18.657 19.000 -0.086 0.000 0.814 149 A HN 0.259 nan 8.150 nan 0.000 0.444 150 A N -1.814 120.866 122.820 -0.235 0.000 2.307 150 A HA 0.299 4.614 4.320 -0.008 0.000 0.218 150 A C 0.486 177.997 177.584 -0.121 0.000 1.228 150 A CA 0.269 52.206 52.037 -0.166 0.000 0.857 150 A CB -0.523 18.458 19.000 -0.032 0.000 0.897 150 A HN 0.595 nan 8.150 nan 0.000 0.495 151 H N -1.601 117.519 119.070 0.084 0.000 2.713 151 H HA -0.138 4.413 4.556 -0.008 0.000 0.311 151 H C 1.148 176.510 175.328 0.057 0.000 1.175 151 H CA 0.676 56.771 56.048 0.077 0.000 1.143 151 H CB -2.183 27.600 29.762 0.035 0.000 1.434 151 H HN 0.297 nan 8.280 nan 0.000 0.418 152 V N -0.233 119.761 119.914 0.134 0.000 2.427 152 V HA -0.226 3.889 4.120 -0.008 0.000 0.248 152 V C 2.648 178.819 176.094 0.128 0.000 1.051 152 V CA 1.927 64.248 62.300 0.034 0.000 1.048 152 V CB -0.566 31.134 31.823 -0.205 0.000 0.666 152 V HN 0.704 nan 8.190 nan 0.000 0.456 153 A N 0.015 123.001 122.820 0.277 0.000 1.883 153 A HA -0.300 4.015 4.320 -0.008 0.000 0.217 153 A C 2.304 179.867 177.584 -0.035 0.000 1.186 153 A CA 2.120 54.163 52.037 0.009 0.000 0.624 153 A CB -0.536 18.362 19.000 -0.170 0.000 0.822 153 A HN 0.634 nan 8.150 nan 0.000 0.444 154 E N -0.371 119.844 120.200 0.025 0.000 2.110 154 E HA -0.262 4.083 4.350 -0.008 0.000 0.193 154 E C 2.112 178.699 176.600 -0.022 0.000 0.988 154 E CA 1.394 57.790 56.400 -0.007 0.000 0.804 154 E CB -0.171 29.537 29.700 0.013 0.000 0.745 154 E HN 0.779 nan 8.360 nan 0.000 0.458 155 Q N 0.102 119.895 119.800 -0.012 0.000 2.119 155 Q HA -0.116 4.219 4.340 -0.008 0.000 0.201 155 Q C 2.403 178.378 176.000 -0.041 0.000 0.972 155 Q CA 1.238 57.021 55.803 -0.033 0.000 0.847 155 Q CB 0.013 28.718 28.738 -0.056 0.000 0.903 155 Q HN 0.361 nan 8.270 nan 0.000 0.433 156 L N 0.052 121.235 121.223 -0.065 0.000 2.056 156 L HA -0.145 4.190 4.340 -0.008 0.000 0.207 156 L C 2.631 179.503 176.870 0.004 0.000 1.078 156 L CA 1.036 55.843 54.840 -0.055 0.000 0.749 156 L CB -0.341 41.638 42.059 -0.134 0.000 0.901 156 L HN 0.161 nan 8.230 nan 0.000 0.433 157 R N 0.458 120.926 120.500 -0.053 0.000 2.096 157 R HA -0.177 4.158 4.340 -0.008 0.000 0.235 157 R C 2.326 178.568 176.300 -0.097 0.000 1.127 157 R CA 1.349 57.398 56.100 -0.085 0.000 0.968 157 R CB -0.225 30.009 30.300 -0.111 0.000 0.861 157 R HN 0.330 nan 8.270 nan 0.000 0.440 158 A N 0.215 123.003 122.820 -0.054 0.000 1.908 158 A HA -0.248 4.067 4.320 -0.008 0.000 0.218 158 A C 2.015 179.600 177.584 0.002 0.000 1.181 158 A CA 1.564 53.575 52.037 -0.043 0.000 0.627 158 A CB -0.887 18.102 19.000 -0.018 0.000 0.818 158 A HN 0.664 nan 8.150 nan 0.000 0.445 159 Y N 0.308 120.571 120.300 -0.063 0.000 2.184 159 Y HA -0.059 4.485 4.550 -0.009 0.000 0.290 159 Y C 1.915 177.819 175.900 0.007 0.000 1.129 159 Y CA 1.712 59.804 58.100 -0.013 0.000 1.144 159 Y CB -0.381 38.068 38.460 -0.019 0.000 0.995 159 Y HN 0.178 nan 8.280 nan 0.000 0.513 160 L N 0.240 121.378 121.223 -0.141 0.000 2.083 160 L HA -0.193 4.142 4.340 -0.008 0.000 0.209 160 L C 1.986 178.730 176.870 -0.210 0.000 1.083 160 L CA 1.848 56.572 54.840 -0.195 0.000 0.752 160 L CB -0.457 41.608 42.059 0.009 0.000 0.899 160 L HN 0.306 nan 8.230 nan 0.000 0.433 161 E N -0.832 119.140 120.200 -0.380 0.000 2.474 161 E HA 0.041 4.386 4.350 -0.008 0.000 0.194 161 E C 1.469 177.883 176.600 -0.310 0.000 1.041 161 E CA 0.388 56.396 56.400 -0.654 0.000 0.874 161 E CB 0.380 29.587 29.700 -0.823 0.000 0.914 161 E HN 0.529 nan 8.360 nan 0.000 0.498 162 G N 0.291 108.971 108.800 -0.201 0.000 2.542 162 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.208 162 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.208 162 G C 1.260 176.096 174.900 -0.107 0.000 1.976 162 G CA 0.184 45.209 45.100 -0.125 0.000 0.722 162 G HN -0.009 nan 8.290 nan 0.000 0.798 163 T N 0.620 115.133 114.554 -0.068 0.000 2.699 163 T HA -0.244 4.101 4.350 -0.008 0.000 0.268 163 T C 2.283 176.987 174.700 0.006 0.000 1.036 163 T CA 1.737 63.828 62.100 -0.014 0.000 1.147 163 T CB -0.606 68.418 68.868 0.260 0.000 0.862 163 T HN 0.378 nan 8.240 nan 0.000 0.446 164 c N 0.968 119.419 118.600 -0.249 0.000 2.413 164 c HA -0.071 4.494 4.570 -0.008 0.000 0.276 164 c C 2.771 176.882 174.090 0.035 0.000 1.236 164 c CA 0.767 56.963 56.329 -0.222 0.000 1.735 164 c CB -1.227 40.884 42.510 -0.664 0.000 2.031 164 c HN 0.405 nan 8.230 nan 0.000 0.474 165 V N 0.751 120.662 119.914 -0.005 0.000 2.407 165 V HA -0.189 3.926 4.120 -0.008 0.000 0.248 165 V C 2.418 178.514 176.094 0.004 0.000 1.055 165 V CA 2.329 64.657 62.300 0.046 0.000 1.049 165 V CB -0.783 31.102 31.823 0.103 0.000 0.662 165 V HN 0.613 nan 8.190 nan 0.000 0.455 166 E N -1.115 119.045 120.200 -0.067 0.000 2.072 166 E HA -0.242 4.103 4.350 -0.008 0.000 0.191 166 E C 2.083 178.548 176.600 -0.226 0.000 0.985 166 E CA 1.625 57.926 56.400 -0.165 0.000 0.801 166 E CB -0.219 29.312 29.700 -0.282 0.000 0.750 166 E HN 0.723 nan 8.360 nan 0.000 0.452 167 W N 0.884 122.095 121.300 -0.148 0.000 2.355 167 W HA -0.176 4.479 4.660 -0.009 0.000 0.309 167 W C 2.291 178.436 176.519 -0.624 0.000 1.206 167 W CA 0.073 57.175 57.345 -0.404 0.000 1.284 167 W CB -0.434 28.889 29.460 -0.228 0.000 1.145 167 W HN 0.128 nan 8.180 nan 0.000 0.502 168 L N 1.200 122.406 121.223 -0.029 0.000 2.012 168 L HA -0.187 4.148 4.340 -0.008 0.000 0.210 168 L C 2.295 179.099 176.870 -0.111 0.000 1.073 168 L CA 1.923 56.743 54.840 -0.034 0.000 0.748 168 L CB -0.869 41.214 42.059 0.039 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.919 119.545 120.500 -0.060 0.000 2.096 169 R HA -0.166 4.169 4.340 -0.008 0.000 0.235 169 R C 2.454 178.800 176.300 0.077 0.000 1.127 169 R CA 1.519 57.650 56.100 0.051 0.000 0.968 169 R CB -0.439 29.985 30.300 0.206 0.000 0.861 169 R HN 0.409 nan 8.270 nan 0.000 0.440 170 R N 0.130 120.608 120.500 -0.038 0.000 2.073 170 R HA -0.178 4.157 4.340 -0.008 0.000 0.234 170 R C 1.738 178.082 176.300 0.074 0.000 1.134 170 R CA 1.585 57.683 56.100 -0.003 0.000 0.952 170 R CB -0.197 30.067 30.300 -0.060 0.000 0.850 170 R HN 0.184 nan 8.270 nan 0.000 0.433 171 Y N 0.941 121.243 120.300 0.004 0.000 2.181 171 Y HA -0.147 4.397 4.550 -0.009 0.000 0.288 171 Y C 2.205 177.820 175.900 -0.476 0.000 1.146 171 Y CA 0.767 58.735 58.100 -0.221 0.000 1.164 171 Y CB -0.780 37.504 38.460 -0.293 0.000 0.982 171 Y HN 0.046 nan 8.280 nan 0.000 0.515 172 L N -0.072 121.016 121.223 -0.225 0.000 2.012 172 L HA -0.246 4.089 4.340 -0.008 0.000 0.210 172 L C 2.548 179.326 176.870 -0.153 0.000 1.073 172 L CA 1.999 56.629 54.840 -0.349 0.000 0.748 172 L CB -0.532 41.205 42.059 -0.538 0.000 0.891 172 L HN 0.249 nan 8.230 nan 0.000 0.431 173 E N 0.223 120.457 120.200 0.057 0.000 2.047 173 E HA -0.224 4.121 4.350 -0.008 0.000 0.191 173 E C 1.921 178.527 176.600 0.010 0.000 0.987 173 E CA 1.323 57.782 56.400 0.098 0.000 0.799 173 E CB 0.097 29.877 29.700 0.133 0.000 0.752 173 E HN 0.427 nan 8.360 nan 0.000 0.449 174 N N -0.009 118.697 118.700 0.011 0.000 2.166 174 N HA -0.086 4.649 4.740 -0.008 0.000 0.186 174 N C 1.330 176.833 175.510 -0.012 0.000 1.019 174 N CA 1.358 54.440 53.050 0.054 0.000 0.856 174 N CB -0.307 38.283 38.487 0.172 0.000 0.993 174 N HN 0.225 nan 8.380 nan 0.000 0.426 175 G N 0.836 109.452 108.800 -0.307 0.000 3.609 175 G HA2 0.011 3.966 3.960 -0.008 0.000 0.280 175 G HA3 0.011 3.966 3.960 -0.008 0.000 0.280 175 G C 1.181 175.850 174.900 -0.384 0.000 1.155 175 G CA -0.260 44.486 45.100 -0.589 0.000 0.876 175 G HN 0.376 nan 8.290 nan 0.000 0.535 176 K N 0.370 120.660 120.400 -0.184 0.000 2.103 176 K HA -0.120 4.195 4.320 -0.008 0.000 0.207 176 K C 1.532 178.094 176.600 -0.063 0.000 1.048 176 K CA 1.485 57.711 56.287 -0.103 0.000 0.930 176 K CB -0.069 32.425 32.500 -0.010 0.000 0.716 176 K HN 0.147 nan 8.250 nan 0.000 0.444 177 E N 0.721 120.899 120.200 -0.037 0.000 2.267 177 E HA -0.131 4.214 4.350 -0.008 0.000 0.197 177 E C 1.800 178.392 176.600 -0.013 0.000 0.998 177 E CA 2.003 58.400 56.400 -0.004 0.000 0.830 177 E CB -0.098 29.615 29.700 0.020 0.000 0.751 177 E HN 0.763 nan 8.360 nan 0.000 0.491 178 T N -2.938 111.587 114.554 -0.049 0.000 3.098 178 T HA 0.170 4.515 4.350 -0.008 0.000 0.246 178 T C 1.849 176.482 174.700 -0.112 0.000 0.983 178 T CA -0.277 61.780 62.100 -0.071 0.000 1.094 178 T CB -0.431 68.413 68.868 -0.041 0.000 1.035 178 T HN 0.001 nan 8.240 nan 0.000 0.456 179 L N 0.820 121.934 121.223 -0.182 0.000 2.191 179 L HA 0.060 4.395 4.340 -0.008 0.000 0.212 179 L C 2.350 179.186 176.870 -0.058 0.000 1.103 179 L CA 1.311 56.049 54.840 -0.170 0.000 0.769 179 L CB -0.496 41.305 42.059 -0.431 0.000 0.908 179 L HN 0.358 nan 8.230 nan 0.000 0.438 180 Q N -0.554 119.210 119.800 -0.060 0.000 2.188 180 Q HA 0.146 4.481 4.340 -0.008 0.000 0.212 180 Q C 0.217 176.286 176.000 0.116 0.000 0.846 180 Q CA -0.144 55.690 55.803 0.051 0.000 0.989 180 Q CB 0.756 29.502 28.738 0.012 0.000 1.114 180 Q HN 0.247 nan 8.270 nan 0.000 0.488 181 R N 1.487 122.052 120.500 0.108 0.000 2.393 181 R HA 0.269 4.604 4.340 -0.008 0.000 0.310 181 R C -0.555 175.875 176.300 0.216 0.000 0.968 181 R CA -0.091 56.084 56.100 0.125 0.000 0.867 181 R CB 1.088 31.433 30.300 0.074 0.000 1.124 181 R HN -0.003 nan 8.270 nan 0.000 0.450 182 T N 0.226 114.917 114.554 0.228 0.000 2.875 182 T HA 0.313 4.658 4.350 -0.008 0.000 0.284 182 T C -0.552 174.320 174.700 0.287 0.000 0.995 182 T CA -0.943 61.346 62.100 0.315 0.000 1.060 182 T CB 1.450 70.471 68.868 0.255 0.000 0.967 182 T HN 0.403 nan 8.240 nan 0.000 0.476 183 D N 2.160 122.782 120.400 0.370 0.000 2.454 183 D HA 0.520 5.155 4.640 -0.008 0.000 0.225 183 D C 0.235 176.673 176.300 0.231 0.000 1.081 183 D CA -0.249 53.912 54.000 0.268 0.000 0.864 183 D CB 1.126 42.080 40.800 0.257 0.000 1.040 183 D HN 0.901 nan 8.370 nan 0.000 0.517 184 A N 3.963 126.878 122.820 0.158 0.000 2.483 184 A HA 0.395 4.710 4.320 -0.008 0.000 0.238 184 A C -2.015 175.570 177.584 0.001 0.000 1.070 184 A CA -0.880 51.190 52.037 0.055 0.000 0.770 184 A CB -0.169 18.885 19.000 0.090 0.000 1.008 184 A HN 0.322 nan 8.150 nan 0.000 0.497 185 P HA 0.111 nan 4.420 nan 0.000 0.268 185 P C -0.928 176.425 177.300 0.089 0.000 1.205 185 P CA 0.133 63.254 63.100 0.034 0.000 0.771 185 P CB 0.425 32.040 31.700 -0.141 0.000 0.858 186 K N 1.918 122.412 120.400 0.157 0.000 2.284 186 K HA 0.316 4.631 4.320 -0.008 0.000 0.287 186 K C 0.583 177.306 176.600 0.205 0.000 1.081 186 K CA -0.280 56.096 56.287 0.149 0.000 0.910 186 K CB 0.426 33.009 32.500 0.138 0.000 1.088 186 K HN 0.497 nan 8.250 nan 0.000 0.478 187 T N 0.520 115.179 114.554 0.174 0.000 2.888 187 T HA 0.457 4.801 4.350 -0.008 0.000 0.284 187 T C -0.476 174.385 174.700 0.268 0.000 1.017 187 T CA -0.856 61.362 62.100 0.196 0.000 1.022 187 T CB 1.379 70.301 68.868 0.090 0.000 1.013 187 T HN 0.765 nan 8.240 nan 0.000 0.465 188 H N 1.474 120.657 119.070 0.188 0.000 3.014 188 H HA 0.541 5.092 4.556 -0.007 0.000 0.337 188 H C -1.967 173.541 175.328 0.299 0.000 1.320 188 H CA -1.228 54.935 56.048 0.191 0.000 1.128 188 H CB 1.695 31.539 29.762 0.135 0.000 1.862 188 H HN 0.783 nan 8.280 nan 0.000 0.536 189 M N 2.350 122.140 119.600 0.317 0.000 2.456 189 M HA 0.383 4.858 4.480 -0.008 0.000 0.324 189 M C -0.731 175.884 176.300 0.525 0.000 1.124 189 M CA -0.484 55.040 55.300 0.373 0.000 0.959 189 M CB 1.974 34.858 32.600 0.473 0.000 1.692 189 M HN 0.905 nan 8.290 nan 0.000 0.444 190 T N -0.290 114.502 114.554 0.398 0.000 2.950 190 T HA 0.525 4.870 4.350 -0.008 0.000 0.288 190 T C -1.007 173.690 174.700 -0.006 0.000 1.035 190 T CA -0.654 61.633 62.100 0.312 0.000 1.028 190 T CB 1.582 70.632 68.868 0.304 0.000 1.109 190 T HN 0.782 nan 8.240 nan 0.000 0.514 191 H N 1.547 120.398 119.070 -0.365 0.000 2.782 191 H HA 0.373 4.924 4.556 -0.008 0.000 0.347 191 H C -1.360 173.817 175.328 -0.251 0.000 1.038 191 H CA -0.547 55.102 56.048 -0.665 0.000 1.255 191 H CB 1.597 30.351 29.762 -1.679 0.000 1.623 191 H HN 1.049 nan 8.280 nan 0.000 0.525 192 H N 2.396 121.121 119.070 -0.574 0.000 2.974 192 H HA 0.573 5.124 4.556 -0.009 0.000 0.366 192 H C -1.407 173.657 175.328 -0.439 0.000 1.155 192 H CA -0.832 55.012 56.048 -0.340 0.000 1.186 192 H CB 1.297 30.950 29.762 -0.182 0.000 1.799 192 H HN 0.619 nan 8.280 nan 0.000 0.541 193 A N 2.054 124.778 122.820 -0.161 0.000 2.440 193 A HA 0.357 4.672 4.320 -0.008 0.000 0.251 193 A C 1.238 178.768 177.584 -0.091 0.000 1.089 193 A CA 0.067 51.997 52.037 -0.178 0.000 0.779 193 A CB 0.188 19.149 19.000 -0.064 0.000 1.022 193 A HN 0.875 nan 8.150 nan 0.000 0.492 194 V N 0.270 120.096 119.914 -0.146 0.000 3.578 194 V HA 0.453 4.568 4.120 -0.008 0.000 0.290 194 V C 0.400 176.462 176.094 -0.054 0.000 1.376 194 V CA 0.886 63.144 62.300 -0.071 0.000 1.083 194 V CB -1.718 30.042 31.823 -0.106 0.000 0.911 194 V HN 1.548 nan 8.190 nan 0.000 0.433 195 S N -1.452 114.209 115.700 -0.064 0.000 2.660 195 S HA 0.280 4.745 4.470 -0.008 0.000 0.264 195 S C -0.443 174.102 174.600 -0.091 0.000 1.131 195 S CA 0.040 58.212 58.200 -0.047 0.000 0.846 195 S CB 0.771 63.968 63.200 -0.006 0.000 1.151 195 S HN 0.090 nan 8.310 nan 0.000 0.486 196 D N 0.130 120.442 120.400 -0.147 0.000 2.363 196 D HA 0.094 4.729 4.640 -0.008 0.000 0.220 196 D C 0.636 176.615 176.300 -0.535 0.000 0.994 196 D CA 1.215 55.005 54.000 -0.349 0.000 0.890 196 D CB -0.168 40.345 40.800 -0.477 0.000 0.906 196 D HN 0.677 nan 8.370 nan 0.000 0.530 197 H N -0.939 118.113 119.070 -0.030 0.000 3.233 197 H HA 0.300 4.850 4.556 -0.009 0.000 0.263 197 H C -0.212 175.083 175.328 -0.055 0.000 1.168 197 H CA -0.125 55.905 56.048 -0.031 0.000 1.159 197 H CB 0.957 30.704 29.762 -0.024 0.000 1.593 197 H HN -0.100 nan 8.280 nan 0.000 0.580 198 E N 0.352 120.550 120.200 -0.004 0.000 2.367 198 E HA 0.772 5.117 4.350 -0.008 0.000 0.273 198 E C -1.076 175.407 176.600 -0.194 0.000 0.903 198 E CA -0.860 55.485 56.400 -0.093 0.000 0.764 198 E CB 2.640 32.282 29.700 -0.095 0.000 1.252 198 E HN 0.241 nan 8.360 nan 0.000 0.446 199 A N 0.788 123.423 122.820 -0.309 0.000 2.556 199 A HA 0.779 5.094 4.320 -0.008 0.000 0.294 199 A C -0.931 176.281 177.584 -0.619 0.000 1.091 199 A CA -0.735 50.981 52.037 -0.534 0.000 0.704 199 A CB 1.761 20.317 19.000 -0.739 0.000 1.300 199 A HN 0.430 nan 8.150 nan 0.000 0.406 200 T N 1.870 115.916 114.554 -0.846 0.000 2.795 200 T HA 0.557 4.902 4.350 -0.008 0.000 0.282 200 T C -0.449 173.812 174.700 -0.732 0.000 0.980 200 T CA -0.050 61.585 62.100 -0.775 0.000 1.012 200 T CB 0.318 68.659 68.868 -0.878 0.000 0.936 200 T HN 0.415 nan 8.240 nan 0.000 0.457 201 L N 3.669 124.560 121.223 -0.554 0.000 2.282 201 L HA 0.603 4.938 4.340 -0.008 0.000 0.288 201 L C 0.370 177.173 176.870 -0.112 0.000 1.033 201 L CA -0.735 53.907 54.840 -0.329 0.000 0.807 201 L CB 1.261 43.144 42.059 -0.293 0.000 1.209 201 L HN 0.392 nan 8.230 nan 0.000 0.423 202 R N 2.794 123.321 120.500 0.045 0.000 2.439 202 R HA 0.422 4.757 4.340 -0.008 0.000 0.310 202 R C -1.290 175.117 176.300 0.178 0.000 0.955 202 R CA -0.452 55.683 56.100 0.057 0.000 0.853 202 R CB 1.619 31.784 30.300 -0.225 0.000 1.171 202 R HN 0.715 nan 8.270 nan 0.000 0.449 203 c N 6.626 125.367 118.600 0.236 0.000 2.285 203 c HA 0.526 5.091 4.570 -0.008 0.000 0.335 203 c C -0.936 173.146 174.090 -0.013 0.000 1.267 203 c CA -0.600 55.780 56.329 0.086 0.000 1.762 203 c CB -0.658 41.777 42.510 -0.125 0.000 2.365 203 c HN 0.871 nan 8.230 nan 0.000 0.527 204 W N 4.335 125.584 121.300 -0.086 0.000 2.520 204 W HA 0.611 5.270 4.660 -0.002 0.000 0.323 204 W C -0.034 176.514 176.519 0.048 0.000 1.062 204 W CA -0.397 56.940 57.345 -0.013 0.000 1.215 204 W CB 1.451 30.761 29.460 -0.250 0.000 1.340 204 W HN 0.896 nan 8.180 nan 0.000 0.516 205 A N 4.714 127.774 122.820 0.400 0.000 2.311 205 A HA 0.864 5.179 4.320 -0.008 0.000 0.306 205 A C -1.358 176.580 177.584 0.589 0.000 1.189 205 A CA -0.548 51.697 52.037 0.347 0.000 0.791 205 A CB 0.497 19.558 19.000 0.101 0.000 1.172 205 A HN 0.694 nan 8.150 nan 0.000 0.481 206 L N 1.163 122.686 121.223 0.500 0.000 2.354 206 L HA 0.548 4.883 4.340 -0.008 0.000 0.264 206 L C 0.569 177.620 176.870 0.300 0.000 1.008 206 L CA -0.810 54.267 54.840 0.396 0.000 0.819 206 L CB 2.132 44.370 42.059 0.297 0.000 1.339 206 L HN 0.858 nan 8.230 nan 0.000 0.420 207 S N 0.808 116.578 115.700 0.118 0.000 3.641 207 S HA -0.206 4.259 4.470 -0.008 0.000 0.346 207 S C -0.356 174.322 174.600 0.131 0.000 1.074 207 S CA 0.903 59.141 58.200 0.063 0.000 1.026 207 S CB -1.928 61.318 63.200 0.077 0.000 0.908 207 S HN 0.545 nan 8.310 nan 0.000 0.479 208 F N -0.972 119.057 119.950 0.131 0.000 2.483 208 F HA 0.878 5.399 4.527 -0.011 0.000 0.329 208 F C -0.435 175.580 175.800 0.358 0.000 1.064 208 F CA -1.601 56.449 58.000 0.084 0.000 0.986 208 F CB 0.802 39.666 39.000 -0.225 0.000 1.218 208 F HN 0.081 nan 8.300 nan 0.000 0.484 209 Y N 2.782 123.359 120.300 0.462 0.000 2.436 209 Y HA 0.464 5.011 4.550 -0.006 0.000 0.327 209 Y C -2.913 173.298 175.900 0.519 0.000 1.138 209 Y CA -2.261 56.132 58.100 0.489 0.000 1.042 209 Y CB 2.302 40.958 38.460 0.327 0.000 1.302 209 Y HN 0.534 nan 8.280 nan 0.000 0.439 210 P HA 0.194 nan 4.420 nan 0.000 0.286 210 P C -0.106 177.147 177.300 -0.078 0.000 1.293 210 P CA 0.431 63.154 63.100 -0.629 0.000 0.770 210 P CB 0.962 32.320 31.700 -0.570 0.000 1.206 211 A N -0.947 121.591 122.820 -0.469 0.000 2.014 211 A HA -0.096 4.219 4.320 -0.008 0.000 0.218 211 A C 1.148 178.692 177.584 -0.066 0.000 1.163 211 A CA 0.995 52.697 52.037 -0.559 0.000 0.652 211 A CB -1.110 17.112 19.000 -1.297 0.000 0.808 211 A HN 0.592 nan 8.150 nan 0.000 0.449 212 E N -0.025 120.094 120.200 -0.135 0.000 2.480 212 E HA 0.368 4.713 4.350 -0.008 0.000 0.258 212 E C -0.533 176.037 176.600 -0.050 0.000 0.984 212 E CA 0.486 56.820 56.400 -0.111 0.000 0.930 212 E CB -0.004 29.594 29.700 -0.170 0.000 0.936 212 E HN 0.416 nan 8.360 nan 0.000 0.466 213 I N 2.777 123.309 120.570 -0.064 0.000 2.984 213 I HA 0.379 4.544 4.170 -0.008 0.000 0.303 213 I C -1.373 174.683 176.117 -0.103 0.000 1.381 213 I CA -0.402 60.832 61.300 -0.109 0.000 0.988 213 I CB 2.327 40.119 38.000 -0.346 0.000 1.307 213 I HN 0.479 nan 8.210 nan 0.000 0.460 214 T N 6.124 120.616 114.554 -0.104 0.000 2.879 214 T HA 0.559 4.904 4.350 -0.008 0.000 0.290 214 T C -0.953 173.695 174.700 -0.086 0.000 0.993 214 T CA -0.415 61.636 62.100 -0.080 0.000 0.975 214 T CB 1.304 70.135 68.868 -0.061 0.000 0.981 214 T HN 0.272 nan 8.240 nan 0.000 0.439 215 L N 3.144 124.319 121.223 -0.081 0.000 2.325 215 L HA 0.670 5.005 4.340 -0.008 0.000 0.281 215 L C -0.152 176.675 176.870 -0.072 0.000 1.004 215 L CA -0.677 54.103 54.840 -0.100 0.000 0.823 215 L CB 1.811 43.807 42.059 -0.104 0.000 1.236 215 L HN 0.606 nan 8.230 nan 0.000 0.415 216 T N 0.609 115.113 114.554 -0.084 0.000 2.921 216 T HA 0.359 4.704 4.350 -0.008 0.000 0.297 216 T C -1.018 173.678 174.700 -0.007 0.000 1.013 216 T CA -0.542 61.556 62.100 -0.002 0.000 0.990 216 T CB 1.114 69.991 68.868 0.016 0.000 1.023 216 T HN 0.295 nan 8.240 nan 0.000 0.447 217 W N 2.157 123.536 121.300 0.132 0.000 2.313 217 W HA 0.541 5.193 4.660 -0.014 0.000 0.328 217 W C 0.555 177.174 176.519 0.166 0.000 1.197 217 W CA -0.430 57.024 57.345 0.182 0.000 1.235 217 W CB 0.862 30.413 29.460 0.153 0.000 1.158 217 W HN 0.453 nan 8.180 nan 0.000 0.578 218 Q N 2.140 122.236 119.800 0.494 0.000 2.423 218 Q HA 0.498 4.833 4.340 -0.008 0.000 0.278 218 Q C -0.905 175.229 176.000 0.224 0.000 1.097 218 Q CA -1.319 54.649 55.803 0.274 0.000 0.809 218 Q CB 3.029 31.858 28.738 0.150 0.000 1.391 218 Q HN 0.372 nan 8.270 nan 0.000 0.428 219 R N 1.672 122.188 120.500 0.027 0.000 2.439 219 R HA 0.161 4.496 4.340 -0.008 0.000 0.310 219 R C -1.062 175.152 176.300 -0.143 0.000 0.955 219 R CA -0.149 55.803 56.100 -0.246 0.000 0.853 219 R CB 0.706 30.792 30.300 -0.356 0.000 1.171 219 R HN 0.703 nan 8.270 nan 0.000 0.449 220 D N 3.495 123.810 120.400 -0.143 0.000 2.751 220 D HA -0.197 4.438 4.640 -0.008 0.000 0.233 220 D C 0.708 176.995 176.300 -0.022 0.000 1.149 220 D CA 1.905 55.865 54.000 -0.067 0.000 0.682 220 D CB -0.905 39.850 40.800 -0.076 0.000 1.068 220 D HN 1.087 nan 8.370 nan 0.000 0.429 221 G N -1.006 107.798 108.800 0.008 0.000 2.195 221 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.246 221 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.246 221 G C 0.093 174.978 174.900 -0.025 0.000 0.984 221 G CA 0.503 45.606 45.100 0.005 0.000 0.633 221 G HN 0.412 nan 8.290 nan 0.000 0.525 222 E N 1.166 121.355 120.200 -0.019 0.000 2.227 222 E HA 0.525 4.870 4.350 -0.008 0.000 0.268 222 E C -0.573 176.028 176.600 0.001 0.000 0.907 222 E CA -0.830 55.557 56.400 -0.022 0.000 0.786 222 E CB 0.918 30.608 29.700 -0.015 0.000 1.191 222 E HN 0.197 nan 8.360 nan 0.000 0.411 223 D N 1.824 122.222 120.400 -0.004 0.000 2.493 223 D HA 0.008 4.643 4.640 -0.008 0.000 0.240 223 D C -0.265 176.076 176.300 0.069 0.000 1.142 223 D CA 0.455 54.473 54.000 0.030 0.000 0.872 223 D CB 0.709 41.516 40.800 0.011 0.000 1.173 223 D HN 0.188 nan 8.370 nan 0.000 0.467 224 Q N 0.721 120.600 119.800 0.133 0.000 2.327 224 Q HA 0.297 4.632 4.340 -0.008 0.000 0.270 224 Q C 0.262 176.349 176.000 0.144 0.000 1.022 224 Q CA -0.497 55.390 55.803 0.141 0.000 0.773 224 Q CB 1.254 30.120 28.738 0.213 0.000 1.251 224 Q HN 0.432 nan 8.270 nan 0.000 0.457 225 T N -0.247 114.361 114.554 0.090 0.000 2.978 225 T HA 0.203 4.548 4.350 -0.008 0.000 0.248 225 T C 0.390 175.117 174.700 0.046 0.000 1.018 225 T CA -0.013 62.132 62.100 0.075 0.000 1.026 225 T CB 0.103 69.001 68.868 0.050 0.000 1.032 225 T HN 0.576 nan 8.240 nan 0.000 0.485 226 Q N 1.784 121.606 119.800 0.035 0.000 2.395 226 Q HA 0.136 4.471 4.340 -0.008 0.000 0.271 226 Q C -0.217 175.780 176.000 -0.005 0.000 1.026 226 Q CA 0.350 56.162 55.803 0.015 0.000 0.900 226 Q CB 0.238 28.984 28.738 0.014 0.000 1.266 226 Q HN 0.367 nan 8.270 nan 0.000 0.430 227 D N -0.045 120.339 120.400 -0.026 0.000 2.983 227 D HA -0.154 4.481 4.640 -0.008 0.000 0.225 227 D C -0.169 176.070 176.300 -0.102 0.000 1.174 227 D CA 1.549 55.509 54.000 -0.066 0.000 0.831 227 D CB -1.658 39.093 40.800 -0.082 0.000 1.104 227 D HN 0.715 nan 8.370 nan 0.000 0.421 228 T N -2.688 111.834 114.554 -0.054 0.000 2.950 228 T HA 0.692 5.037 4.350 -0.008 0.000 0.288 228 T C -0.234 174.475 174.700 0.016 0.000 1.035 228 T CA -0.730 61.347 62.100 -0.039 0.000 1.028 228 T CB 3.541 72.436 68.868 0.044 0.000 1.109 228 T HN 0.183 nan 8.240 nan 0.000 0.514 229 E N 0.271 120.514 120.200 0.073 0.000 2.413 229 E HA 0.609 4.954 4.350 -0.008 0.000 0.277 229 E C -1.830 174.827 176.600 0.096 0.000 0.958 229 E CA -1.043 55.410 56.400 0.089 0.000 0.779 229 E CB 1.669 31.469 29.700 0.167 0.000 1.278 229 E HN 0.780 nan 8.360 nan 0.000 0.456 230 L N -0.374 120.760 121.223 -0.148 0.000 2.892 230 L HA 0.765 5.100 4.340 -0.008 0.000 0.269 230 L C -1.344 175.047 176.870 -0.798 0.000 1.058 230 L CA -0.984 53.562 54.840 -0.489 0.000 0.923 230 L CB 0.690 42.612 42.059 -0.229 0.000 1.518 230 L HN 0.317 nan 8.230 nan 0.000 0.402 231 V N -2.625 116.678 119.914 -1.019 0.000 2.864 231 V HA 0.750 4.865 4.120 -0.008 0.000 0.314 231 V C -0.260 175.593 176.094 -0.402 0.000 1.073 231 V CA -0.595 61.271 62.300 -0.724 0.000 0.956 231 V CB 1.671 32.957 31.823 -0.896 0.000 1.023 231 V HN 0.832 nan 8.190 nan 0.000 0.435 232 E N 1.360 121.417 120.200 -0.238 0.000 2.398 232 E HA 0.223 4.568 4.350 -0.008 0.000 0.263 232 E C 0.267 176.822 176.600 -0.075 0.000 1.046 232 E CA 0.047 56.370 56.400 -0.128 0.000 0.908 232 E CB 0.818 30.468 29.700 -0.083 0.000 0.963 232 E HN 0.859 nan 8.360 nan 0.000 0.431 233 T N 3.597 118.145 114.554 -0.010 0.000 2.934 233 T HA 0.117 4.462 4.350 -0.008 0.000 0.306 233 T C 0.619 175.384 174.700 0.109 0.000 1.042 233 T CA 0.340 62.495 62.100 0.093 0.000 1.145 233 T CB 0.131 69.068 68.868 0.114 0.000 0.982 233 T HN 0.373 nan 8.240 nan 0.000 0.544 234 R N 2.700 123.302 120.500 0.169 0.000 2.771 234 R HA 0.578 4.913 4.340 -0.008 0.000 0.274 234 R C -3.348 173.053 176.300 0.169 0.000 0.987 234 R CA -2.438 53.753 56.100 0.152 0.000 0.908 234 R CB 1.450 31.800 30.300 0.083 0.000 1.213 234 R HN 0.271 nan 8.270 nan 0.000 0.468 235 P HA 0.106 nan 4.420 nan 0.000 0.280 235 P C -0.019 177.177 177.300 -0.173 0.000 1.244 235 P CA -0.201 62.778 63.100 -0.202 0.000 0.784 235 P CB 1.706 33.311 31.700 -0.158 0.000 0.913 236 A N 3.115 125.777 122.820 -0.264 0.000 2.014 236 A HA 0.249 4.564 4.320 -0.008 0.000 0.218 236 A C 1.692 179.203 177.584 -0.122 0.000 1.163 236 A CA 1.651 53.602 52.037 -0.142 0.000 0.652 236 A CB -1.272 17.641 19.000 -0.146 0.000 0.808 236 A HN 0.695 nan 8.150 nan 0.000 0.449 237 G N -0.225 108.476 108.800 -0.166 0.000 2.218 237 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.216 237 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.216 237 G C 0.340 175.171 174.900 -0.116 0.000 0.994 237 G CA 0.788 45.816 45.100 -0.120 0.000 0.637 237 G HN 0.832 nan 8.290 nan 0.000 0.505 238 D N -0.015 120.307 120.400 -0.130 0.000 2.424 238 D HA 0.453 5.088 4.640 -0.008 0.000 0.220 238 D C 1.670 177.899 176.300 -0.119 0.000 1.150 238 D CA 0.506 54.444 54.000 -0.104 0.000 0.831 238 D CB -0.235 40.518 40.800 -0.079 0.000 0.981 238 D HN 1.572 nan 8.370 nan 0.000 0.500 239 G N -0.043 108.653 108.800 -0.172 0.000 2.213 239 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.236 239 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.236 239 G C 0.549 175.324 174.900 -0.208 0.000 0.991 239 G CA 0.450 45.456 45.100 -0.158 0.000 0.629 239 G HN 0.817 nan 8.290 nan 0.000 0.517 240 T N -1.552 112.828 114.554 -0.289 0.000 2.910 240 T HA 0.817 5.162 4.350 -0.008 0.000 0.279 240 T C -0.122 174.125 174.700 -0.755 0.000 0.989 240 T CA -0.709 61.230 62.100 -0.269 0.000 0.968 240 T CB 2.094 70.906 68.868 -0.094 0.000 1.135 240 T HN 0.442 nan 8.240 nan 0.000 0.562 241 F N -0.456 119.239 119.950 -0.426 0.000 2.611 241 F HA 0.617 5.141 4.527 -0.006 0.000 0.324 241 F C 0.213 175.467 175.800 -0.910 0.000 1.061 241 F CA -1.026 56.590 58.000 -0.639 0.000 0.954 241 F CB 2.409 40.984 39.000 -0.709 0.000 1.301 241 F HN 0.563 nan 8.300 nan 0.000 0.482 242 Q N 1.122 120.798 119.800 -0.206 0.000 2.389 242 Q HA 0.642 4.977 4.340 -0.008 0.000 0.277 242 Q C -1.466 174.752 176.000 0.363 0.000 1.082 242 Q CA -1.286 54.617 55.803 0.166 0.000 0.810 242 Q CB 3.842 32.722 28.738 0.237 0.000 1.374 242 Q HN 0.540 nan 8.270 nan 0.000 0.422 243 K N 1.445 122.127 120.400 0.469 0.000 2.587 243 K HA 0.508 4.823 4.320 -0.008 0.000 0.276 243 K C -1.957 174.736 176.600 0.155 0.000 0.956 243 K CA -0.616 55.799 56.287 0.213 0.000 0.857 243 K CB 1.979 34.613 32.500 0.224 0.000 1.431 243 K HN 0.752 nan 8.250 nan 0.000 0.420 244 W N 0.703 121.901 121.300 -0.170 0.000 3.062 244 W HA 0.835 5.496 4.660 0.001 0.000 0.336 244 W C -1.924 174.472 176.519 -0.206 0.000 1.224 244 W CA -1.086 56.036 57.345 -0.371 0.000 1.159 244 W CB 1.314 30.157 29.460 -1.028 0.000 1.454 244 W HN 0.696 nan 8.180 nan 0.000 0.569 245 A N 1.104 124.152 122.820 0.380 0.000 2.455 245 A HA 0.881 5.196 4.320 -0.008 0.000 0.300 245 A C -1.543 176.448 177.584 0.679 0.000 1.040 245 A CA -0.421 51.882 52.037 0.443 0.000 0.697 245 A CB 1.372 20.545 19.000 0.288 0.000 1.265 245 A HN 1.415 nan 8.150 nan 0.000 0.407 246 A N 0.617 123.761 122.820 0.541 0.000 2.454 246 A HA 0.888 5.203 4.320 -0.008 0.000 0.302 246 A C -1.215 176.233 177.584 -0.226 0.000 1.079 246 A CA -0.601 51.544 52.037 0.179 0.000 0.731 246 A CB 1.711 20.744 19.000 0.054 0.000 1.299 246 A HN 2.136 nan 8.150 nan 0.000 0.413 247 V N 1.277 120.803 119.914 -0.647 0.000 2.925 247 V HA 0.686 4.801 4.120 -0.008 0.000 0.311 247 V C -1.043 174.688 176.094 -0.605 0.000 1.104 247 V CA -0.589 61.283 62.300 -0.713 0.000 0.954 247 V CB 1.971 33.062 31.823 -1.218 0.000 1.022 247 V HN 1.321 nan 8.190 nan 0.000 0.427 248 V N 7.474 127.121 119.914 -0.445 0.000 2.439 248 V HA 0.819 4.934 4.120 -0.008 0.000 0.282 248 V C -0.415 175.420 176.094 -0.432 0.000 1.039 248 V CA 0.508 62.568 62.300 -0.401 0.000 0.913 248 V CB 1.616 33.284 31.823 -0.260 0.000 0.983 248 V HN 1.261 nan 8.190 nan 0.000 0.460 249 V N 4.444 124.084 119.914 -0.456 0.000 3.040 249 V HA 0.796 4.911 4.120 -0.008 0.000 0.312 249 V C -2.933 173.030 176.094 -0.218 0.000 1.115 249 V CA -2.734 59.309 62.300 -0.429 0.000 0.998 249 V CB 1.977 33.330 31.823 -0.783 0.000 1.042 249 V HN 0.724 nan 8.190 nan 0.000 0.433 250 P HA 0.215 nan 4.420 nan 0.000 0.271 250 P C -0.059 177.239 177.300 -0.003 0.000 1.220 250 P CA 0.380 63.468 63.100 -0.020 0.000 0.768 250 P CB 0.735 32.454 31.700 0.031 0.000 0.848 251 S N 2.966 118.674 115.700 0.012 0.000 2.552 251 S HA 0.328 4.793 4.470 -0.008 0.000 0.289 251 S C 1.515 176.163 174.600 0.080 0.000 1.304 251 S CA 1.077 59.303 58.200 0.043 0.000 1.063 251 S CB -1.051 62.172 63.200 0.039 0.000 0.848 251 S HN 0.883 nan 8.310 nan 0.000 0.499 252 G N 3.785 112.646 108.800 0.103 0.000 2.217 252 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.246 252 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.246 252 G C 0.490 175.464 174.900 0.124 0.000 0.990 252 G CA 0.378 45.542 45.100 0.108 0.000 0.627 252 G HN 0.664 nan 8.290 nan 0.000 0.522 253 Q N 0.098 119.981 119.800 0.139 0.000 2.188 253 Q HA 0.312 4.647 4.340 -0.008 0.000 0.212 253 Q C 1.669 177.845 176.000 0.293 0.000 0.846 253 Q CA 0.520 56.438 55.803 0.192 0.000 0.989 253 Q CB 0.541 29.403 28.738 0.207 0.000 1.114 253 Q HN 0.662 nan 8.270 nan 0.000 0.488 254 E N 0.838 121.188 120.200 0.250 0.000 2.118 254 E HA -0.168 4.177 4.350 -0.008 0.000 0.195 254 E C 1.637 178.479 176.600 0.403 0.000 0.992 254 E CA 0.970 57.552 56.400 0.303 0.000 0.804 254 E CB 0.106 29.983 29.700 0.295 0.000 0.741 254 E HN 0.250 nan 8.360 nan 0.000 0.458 255 Q N 0.130 120.111 119.800 0.303 0.000 2.437 255 Q HA -0.071 4.264 4.340 -0.008 0.000 0.210 255 Q C 1.763 177.878 176.000 0.192 0.000 0.972 255 Q CA 0.701 56.645 55.803 0.236 0.000 0.903 255 Q CB 0.008 28.839 28.738 0.155 0.000 0.967 255 Q HN 0.332 nan 8.270 nan 0.000 0.486 256 R N -0.702 119.905 120.500 0.178 0.000 2.189 256 R HA -0.049 4.286 4.340 -0.008 0.000 0.218 256 R C 0.076 176.311 176.300 -0.109 0.000 1.074 256 R CA 0.528 56.611 56.100 -0.029 0.000 0.991 256 R CB 0.137 30.303 30.300 -0.222 0.000 0.883 256 R HN 0.141 nan 8.270 nan 0.000 0.457 257 Y N 0.461 120.876 120.300 0.192 0.000 2.323 257 Y HA 0.219 4.763 4.550 -0.010 0.000 0.331 257 Y C 0.554 176.686 175.900 0.387 0.000 1.092 257 Y CA -0.623 57.654 58.100 0.296 0.000 1.150 257 Y CB 1.758 40.357 38.460 0.232 0.000 1.200 257 Y HN -0.112 nan 8.280 nan 0.000 0.472 258 T N -0.911 113.964 114.554 0.536 0.000 2.912 258 T HA 0.464 4.809 4.350 -0.008 0.000 0.299 258 T C -1.163 173.541 174.700 0.006 0.000 1.052 258 T CA -0.883 61.353 62.100 0.226 0.000 0.996 258 T CB 1.140 70.059 68.868 0.086 0.000 1.070 258 T HN 0.790 nan 8.240 nan 0.000 0.465 259 c N 4.247 122.533 118.600 -0.523 0.000 2.303 259 c HA 0.600 5.165 4.570 -0.008 0.000 0.326 259 c C -0.382 173.318 174.090 -0.651 0.000 1.285 259 c CA -0.394 55.417 56.329 -0.864 0.000 1.675 259 c CB -0.873 40.912 42.510 -1.208 0.000 2.289 259 c HN 0.994 nan 8.230 nan 0.000 0.512 260 H N 4.497 123.398 119.070 -0.282 0.000 2.481 260 H HA 0.501 5.052 4.556 -0.009 0.000 0.333 260 H C -0.733 174.502 175.328 -0.156 0.000 1.066 260 H CA -0.277 55.677 56.048 -0.157 0.000 1.209 260 H CB 1.801 31.503 29.762 -0.099 0.000 1.445 260 H HN 0.521 nan 8.280 nan 0.000 0.488 261 V N 4.430 124.306 119.914 -0.064 0.000 2.409 261 V HA 0.203 4.318 4.120 -0.008 0.000 0.291 261 V C -0.190 175.884 176.094 -0.034 0.000 1.020 261 V CA -0.750 61.504 62.300 -0.076 0.000 0.848 261 V CB 1.731 33.494 31.823 -0.100 0.000 0.990 261 V HN 0.721 nan 8.190 nan 0.000 0.430 262 Q N 3.284 123.062 119.800 -0.037 0.000 2.316 262 Q HA 0.706 5.041 4.340 -0.008 0.000 0.264 262 Q C -1.135 174.863 176.000 -0.003 0.000 0.987 262 Q CA -0.636 55.156 55.803 -0.018 0.000 0.852 262 Q CB 2.601 31.320 28.738 -0.032 0.000 1.287 262 Q HN 0.866 nan 8.270 nan 0.000 0.448 263 H N -0.269 118.743 119.070 -0.097 0.000 3.079 263 H HA 0.051 4.601 4.556 -0.010 0.000 0.356 263 H C -0.009 175.288 175.328 -0.052 0.000 1.221 263 H CA -0.422 55.563 56.048 -0.105 0.000 1.185 263 H CB 1.379 31.056 29.762 -0.141 0.000 1.882 263 H HN 0.732 nan 8.280 nan 0.000 0.543 264 E N 1.754 121.627 120.200 -0.544 0.000 2.268 264 E HA -0.042 4.303 4.350 -0.008 0.000 0.195 264 E C 1.320 177.895 176.600 -0.042 0.000 0.995 264 E CA 1.115 57.363 56.400 -0.253 0.000 0.836 264 E CB -0.020 29.504 29.700 -0.294 0.000 0.763 264 E HN 0.636 nan 8.360 nan 0.000 0.491 265 G N 0.976 109.894 108.800 0.196 0.000 2.848 265 G HA2 0.069 4.024 3.960 -0.008 0.000 0.208 265 G HA3 0.069 4.024 3.960 -0.008 0.000 0.208 265 G C 0.419 175.434 174.900 0.191 0.000 1.152 265 G CA -0.169 45.101 45.100 0.284 0.000 0.789 265 G HN 0.113 nan 8.290 nan 0.000 0.531 266 L N 0.642 121.958 121.223 0.155 0.000 2.265 266 L HA 0.295 4.630 4.340 -0.008 0.000 0.289 266 L C -1.436 175.466 176.870 0.052 0.000 1.033 266 L CA -1.832 53.062 54.840 0.090 0.000 0.814 266 L CB 2.290 44.395 42.059 0.077 0.000 1.203 266 L HN -0.102 nan 8.230 nan 0.000 0.423 267 P HA -0.118 nan 4.420 nan 0.000 0.219 267 P C -0.640 176.673 177.300 0.021 0.000 1.146 267 P CA 1.195 64.313 63.100 0.030 0.000 0.808 267 P CB 0.137 31.855 31.700 0.031 0.000 0.779 268 K N -2.130 118.284 120.400 0.024 0.000 2.527 268 K HA 0.459 4.774 4.320 -0.008 0.000 0.260 268 K C -3.162 173.451 176.600 0.022 0.000 0.937 268 K CA -2.305 53.993 56.287 0.019 0.000 0.826 268 K CB 1.412 33.923 32.500 0.019 0.000 1.359 268 K HN -0.308 nan 8.250 nan 0.000 0.434 269 P HA 0.019 nan 4.420 nan 0.000 0.267 269 P C -0.584 176.726 177.300 0.017 0.000 1.200 269 P CA -0.137 62.976 63.100 0.023 0.000 0.772 269 P CB 0.597 32.319 31.700 0.037 0.000 0.855 270 L N 1.771 122.990 121.223 -0.007 0.000 2.343 270 L HA 0.403 4.738 4.340 -0.008 0.000 0.275 270 L C 0.749 177.559 176.870 -0.100 0.000 1.056 270 L CA -0.299 54.520 54.840 -0.035 0.000 0.804 270 L CB 1.130 43.167 42.059 -0.038 0.000 1.203 270 L HN 0.308 nan 8.230 nan 0.000 0.440 271 T N 3.492 117.968 114.554 -0.129 0.000 2.786 271 T HA 0.621 4.966 4.350 -0.008 0.000 0.283 271 T C -0.485 174.094 174.700 -0.201 0.000 0.992 271 T CA -0.433 61.494 62.100 -0.288 0.000 0.954 271 T CB 1.194 69.942 68.868 -0.200 0.000 0.934 271 T HN 0.125 nan 8.240 nan 0.000 0.440 272 L N 3.073 124.151 121.223 -0.242 0.000 2.334 272 L HA 0.747 5.082 4.340 -0.008 0.000 0.276 272 L C 0.138 176.989 176.870 -0.031 0.000 1.014 272 L CA -0.657 54.123 54.840 -0.100 0.000 0.815 272 L CB 1.745 43.766 42.059 -0.064 0.000 1.268 272 L HN 0.469 nan 8.230 nan 0.000 0.428 273 R N 1.333 121.873 120.500 0.068 0.000 2.771 273 R HA 0.359 4.694 4.340 -0.008 0.000 0.274 273 R C -1.558 174.883 176.300 0.235 0.000 0.987 273 R CA -0.661 55.544 56.100 0.175 0.000 0.908 273 R CB 1.624 31.998 30.300 0.123 0.000 1.213 273 R HN 0.722 nan 8.270 nan 0.000 0.468 274 W N 4.658 126.049 121.300 0.150 0.000 2.261 274 W HA 0.152 4.808 4.660 -0.008 0.000 0.323 274 W C -0.212 176.349 176.519 0.070 0.000 1.243 274 W CA 0.065 57.482 57.345 0.120 0.000 1.210 274 W CB 0.672 30.218 29.460 0.144 0.000 1.149 274 W HN 0.767 nan 8.180 nan 0.000 0.562 275 E N 0.000 119.753 120.200 -0.745 0.000 2.725 275 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 275 E CA 0.000 56.031 56.400 -0.615 0.000 0.976 275 E CB 0.000 29.132 29.700 -0.947 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440