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 1lp9_1_H 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.789 174.900 -0.184 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 S N 0.311 115.857 115.700 -0.257 0.000 2.593 2 S HA 0.634 5.102 4.470 -0.003 0.000 0.269 2 S C -0.524 173.732 174.600 -0.574 0.000 1.334 2 S CA -0.151 57.900 58.200 -0.248 0.000 1.015 2 S CB 0.392 63.510 63.200 -0.136 0.000 0.912 2 S HN 0.534 nan 8.310 nan 0.000 0.541 3 H N -0.273 118.787 119.070 -0.017 0.000 3.008 3 H HA 0.607 5.161 4.556 -0.003 0.000 0.354 3 H C -0.702 174.608 175.328 -0.031 0.000 1.252 3 H CA -0.662 55.356 56.048 -0.051 0.000 1.117 3 H CB 1.866 31.535 29.762 -0.154 0.000 1.857 3 H HN 0.713 nan 8.280 nan 0.000 0.547 4 S N 0.804 116.588 115.700 0.140 0.000 2.579 4 S HA 0.635 5.103 4.470 -0.003 0.000 0.272 4 S C -0.837 173.847 174.600 0.140 0.000 1.141 4 S CA -0.948 57.324 58.200 0.119 0.000 0.843 4 S CB 2.826 66.084 63.200 0.097 0.000 1.122 4 S HN 0.594 nan 8.310 nan 0.000 0.468 5 M N 2.043 121.739 119.600 0.161 0.000 2.395 5 M HA 0.661 5.139 4.480 -0.003 0.000 0.307 5 M C -1.516 174.874 176.300 0.149 0.000 1.091 5 M CA -0.349 55.064 55.300 0.188 0.000 0.919 5 M CB 1.542 34.288 32.600 0.242 0.000 1.662 5 M HN 0.785 nan 8.290 nan 0.000 0.440 6 R N 3.555 124.081 120.500 0.043 0.000 2.604 6 R HA 0.421 4.759 4.340 -0.003 0.000 0.281 6 R C -2.153 173.889 176.300 -0.429 0.000 1.020 6 R CA -0.597 55.387 56.100 -0.194 0.000 0.899 6 R CB 1.961 32.036 30.300 -0.374 0.000 1.205 6 R HN 0.720 nan 8.270 nan 0.000 0.450 7 Y N 1.650 121.672 120.300 -0.464 0.000 2.352 7 Y HA 0.504 5.052 4.550 -0.003 0.000 0.339 7 Y C -0.281 174.994 175.900 -1.041 0.000 0.992 7 Y CA -0.537 57.154 58.100 -0.681 0.000 1.100 7 Y CB 1.552 39.560 38.460 -0.753 0.000 1.192 7 Y HN 0.376 nan 8.280 nan 0.000 0.458 8 F N 3.672 123.279 119.950 -0.572 0.000 2.507 8 F HA 0.602 5.127 4.527 -0.003 0.000 0.325 8 F C -1.128 174.265 175.800 -0.678 0.000 1.116 8 F CA -1.050 56.685 58.000 -0.442 0.000 0.930 8 F CB 1.159 40.043 39.000 -0.193 0.000 1.146 8 F HN 0.209 nan 8.300 nan 0.000 0.447 9 F N 0.615 120.643 119.950 0.130 0.000 2.529 9 F HA 0.657 5.182 4.527 -0.002 0.000 0.320 9 F C -0.187 175.649 175.800 0.061 0.000 1.118 9 F CA -0.899 57.137 58.000 0.060 0.000 0.915 9 F CB 2.358 41.540 39.000 0.302 0.000 1.161 9 F HN 0.208 nan 8.300 nan 0.000 0.445 10 T N 1.292 115.922 114.554 0.126 0.000 2.881 10 T HA 0.514 4.863 4.350 -0.003 0.000 0.291 10 T C -0.820 173.995 174.700 0.191 0.000 0.990 10 T CA -0.963 61.216 62.100 0.132 0.000 0.976 10 T CB 1.371 70.269 68.868 0.050 0.000 0.970 10 T HN 0.599 nan 8.240 nan 0.000 0.438 11 S N 1.878 117.756 115.700 0.297 0.000 2.552 11 S HA 0.752 5.220 4.470 -0.003 0.000 0.314 11 S C -0.667 174.073 174.600 0.234 0.000 1.099 11 S CA -0.735 57.683 58.200 0.364 0.000 1.070 11 S CB 1.155 64.649 63.200 0.490 0.000 0.998 11 S HN 0.434 nan 8.310 nan 0.000 0.474 12 V N 3.415 123.443 119.914 0.190 0.000 2.444 12 V HA 0.566 4.684 4.120 -0.003 0.000 0.294 12 V C 0.468 176.639 176.094 0.127 0.000 1.022 12 V CA -0.739 61.641 62.300 0.134 0.000 0.850 12 V CB 1.578 33.451 31.823 0.084 0.000 0.992 12 V HN 1.092 nan 8.190 nan 0.000 0.426 13 S N 5.206 120.984 115.700 0.131 0.000 2.576 13 S HA 0.524 4.993 4.470 -0.003 0.000 0.276 13 S C 0.018 174.662 174.600 0.073 0.000 1.339 13 S CA -0.589 57.681 58.200 0.116 0.000 1.039 13 S CB 0.644 63.934 63.200 0.151 0.000 0.902 13 S HN 0.728 nan 8.310 nan 0.000 0.516 14 R N 2.022 122.561 120.500 0.064 0.000 2.644 14 R HA 0.259 4.597 4.340 -0.003 0.000 0.271 14 R C -2.473 173.850 176.300 0.037 0.000 1.687 14 R CA -1.567 54.557 56.100 0.041 0.000 1.655 14 R CB 0.879 31.203 30.300 0.039 0.000 1.285 14 R HN 0.448 nan 8.270 nan 0.000 0.643 15 P HA -0.200 nan 4.420 nan 0.000 0.217 15 P C 1.494 178.808 177.300 0.023 0.000 1.148 15 P CA 1.484 64.604 63.100 0.034 0.000 0.834 15 P CB 0.253 31.974 31.700 0.034 0.000 0.783 16 G N -1.222 107.588 108.800 0.016 0.000 2.479 16 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.220 16 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.220 16 G C 1.046 175.955 174.900 0.014 0.000 1.115 16 G CA 0.553 45.660 45.100 0.012 0.000 0.757 16 G HN 0.259 nan 8.290 nan 0.000 0.560 17 R N -2.189 118.323 120.500 0.019 0.000 3.084 17 R HA 0.460 4.798 4.340 -0.003 0.000 0.234 17 R C 1.416 177.731 176.300 0.025 0.000 1.433 17 R CA -0.162 55.950 56.100 0.020 0.000 1.053 17 R CB 0.759 31.072 30.300 0.022 0.000 1.449 17 R HN 0.024 nan 8.270 nan 0.000 0.505 18 G N -0.225 108.590 108.800 0.025 0.000 2.744 18 G HA2 0.029 3.988 3.960 -0.003 0.000 0.211 18 G HA3 0.029 3.988 3.960 -0.003 0.000 0.211 18 G C 0.021 174.940 174.900 0.033 0.000 1.146 18 G CA 0.278 45.393 45.100 0.026 0.000 0.787 18 G HN 0.423 nan 8.290 nan 0.000 0.534 19 E N -0.111 120.113 120.200 0.040 0.000 2.367 19 E HA 0.380 4.728 4.350 -0.003 0.000 0.273 19 E C -2.766 173.875 176.600 0.069 0.000 0.903 19 E CA -2.007 54.424 56.400 0.052 0.000 0.764 19 E CB 2.838 32.569 29.700 0.052 0.000 1.252 19 E HN -0.068 nan 8.360 nan 0.000 0.446 20 P HA 0.174 nan 4.420 nan 0.000 0.274 20 P C -0.969 176.417 177.300 0.144 0.000 1.237 20 P CA -0.595 62.576 63.100 0.119 0.000 0.793 20 P CB 0.565 32.352 31.700 0.145 0.000 0.977 21 R N 1.537 122.126 120.500 0.149 0.000 2.254 21 R HA 0.516 4.854 4.340 -0.003 0.000 0.318 21 R C -1.610 174.847 176.300 0.261 0.000 1.031 21 R CA -0.305 55.890 56.100 0.158 0.000 0.905 21 R CB -0.418 29.937 30.300 0.092 0.000 1.050 21 R HN 0.396 nan 8.270 nan 0.000 0.456 22 F N 5.957 125.989 119.950 0.137 0.000 2.493 22 F HA 0.579 5.104 4.527 -0.003 0.000 0.329 22 F C -1.298 174.629 175.800 0.212 0.000 1.126 22 F CA -0.982 57.143 58.000 0.208 0.000 0.937 22 F CB 1.010 40.162 39.000 0.254 0.000 1.146 22 F HN 0.439 nan 8.300 nan 0.000 0.442 23 I N 5.780 126.082 120.570 -0.447 0.000 2.466 23 I HA 0.667 4.835 4.170 -0.003 0.000 0.289 23 I C -0.784 175.029 176.117 -0.507 0.000 1.026 23 I CA -0.779 60.318 61.300 -0.340 0.000 1.078 23 I CB 1.848 39.760 38.000 -0.146 0.000 1.249 23 I HN 0.766 nan 8.210 nan 0.000 0.429 24 A N 6.394 129.029 122.820 -0.308 0.000 2.355 24 A HA 0.909 5.228 4.320 -0.003 0.000 0.317 24 A C -0.838 176.669 177.584 -0.129 0.000 1.094 24 A CA -0.574 51.328 52.037 -0.225 0.000 0.764 24 A CB 1.701 20.716 19.000 0.024 0.000 1.230 24 A HN 0.602 nan 8.150 nan 0.000 0.448 25 V N -0.512 119.303 119.914 -0.164 0.000 2.841 25 V HA 0.972 5.090 4.120 -0.003 0.000 0.310 25 V C -0.015 176.010 176.094 -0.115 0.000 1.090 25 V CA -0.103 62.127 62.300 -0.117 0.000 0.930 25 V CB 1.486 33.287 31.823 -0.036 0.000 1.014 25 V HN 1.511 nan 8.190 nan 0.000 0.425 26 G N 2.186 110.765 108.800 -0.369 0.000 2.461 26 G HA2 0.708 4.666 3.960 -0.003 0.000 0.323 26 G HA3 0.708 4.666 3.960 -0.003 0.000 0.323 26 G C -1.921 172.702 174.900 -0.461 0.000 1.229 26 G CA -0.644 44.056 45.100 -0.667 0.000 0.941 26 G HN 0.691 nan 8.290 nan 0.000 0.477 27 Y N 0.452 120.765 120.300 0.021 0.000 2.499 27 Y HA 0.541 5.090 4.550 -0.003 0.000 0.347 27 Y C -0.124 176.025 175.900 0.415 0.000 0.987 27 Y CA -0.785 57.513 58.100 0.329 0.000 1.044 27 Y CB 2.949 41.583 38.460 0.290 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.461 28 V N 4.207 124.457 119.914 0.558 0.000 2.378 28 V HA 0.295 4.413 4.120 -0.003 0.000 0.288 28 V C -0.279 176.022 176.094 0.345 0.000 1.016 28 V CA -0.706 61.779 62.300 0.308 0.000 0.840 28 V CB 0.897 32.778 31.823 0.097 0.000 0.994 28 V HN 0.982 nan 8.190 nan 0.000 0.431 29 D N 3.231 123.794 120.400 0.271 0.000 3.771 29 D HA -0.231 4.408 4.640 -0.003 0.000 0.145 29 D C 0.556 177.022 176.300 0.277 0.000 0.892 29 D CA 1.872 56.012 54.000 0.233 0.000 1.080 29 D CB -0.308 40.652 40.800 0.268 0.000 0.498 29 D HN 0.731 nan 8.370 nan 0.000 0.499 30 D N 0.693 121.283 120.400 0.317 0.000 2.427 30 D HA 0.133 4.771 4.640 -0.003 0.000 0.224 30 D C -0.245 176.480 176.300 0.708 0.000 1.157 30 D CA 0.362 54.600 54.000 0.397 0.000 0.828 30 D CB 0.292 41.170 40.800 0.129 0.000 0.974 30 D HN 0.040 nan 8.370 nan 0.000 0.498 31 T N 1.064 116.016 114.554 0.664 0.000 2.772 31 T HA 0.152 4.501 4.350 -0.003 0.000 0.288 31 T C 0.009 174.907 174.700 0.330 0.000 0.994 31 T CA -0.531 61.880 62.100 0.519 0.000 0.951 31 T CB 2.486 71.651 68.868 0.495 0.000 0.933 31 T HN -0.027 nan 8.240 nan 0.000 0.447 32 Q N 2.631 122.373 119.800 -0.097 0.000 2.332 32 Q HA 0.275 4.613 4.340 -0.003 0.000 0.263 32 Q C -0.152 175.737 176.000 -0.185 0.000 0.979 32 Q CA -0.116 55.319 55.803 -0.613 0.000 0.885 32 Q CB 0.327 28.595 28.738 -0.784 0.000 1.218 32 Q HN 0.833 nan 8.270 nan 0.000 0.405 33 F N 2.555 122.305 119.950 -0.334 0.000 2.834 33 F HA 0.317 4.843 4.527 -0.003 0.000 0.332 33 F C -0.502 175.152 175.800 -0.244 0.000 1.056 33 F CA -0.364 57.400 58.000 -0.393 0.000 1.178 33 F CB 0.382 39.045 39.000 -0.561 0.000 1.037 33 F HN 0.194 nan 8.300 nan 0.000 0.580 34 V N 0.353 119.857 119.914 -0.683 0.000 3.147 34 V HA 0.828 4.947 4.120 -0.003 0.000 0.306 34 V C -0.993 174.949 176.094 -0.253 0.000 1.209 34 V CA -1.221 60.879 62.300 -0.333 0.000 1.023 34 V CB 1.965 33.627 31.823 -0.268 0.000 1.059 34 V HN 0.589 nan 8.190 nan 0.000 0.435 35 R N 1.843 122.301 120.500 -0.071 0.000 2.668 35 R HA 0.822 5.160 4.340 -0.003 0.000 0.272 35 R C -2.363 174.006 176.300 0.115 0.000 1.019 35 R CA -0.617 55.463 56.100 -0.033 0.000 0.894 35 R CB 2.180 32.429 30.300 -0.084 0.000 1.228 35 R HN 0.915 nan 8.270 nan 0.000 0.460 36 F N 1.840 121.769 119.950 -0.036 0.000 2.569 36 F HA 0.483 5.009 4.527 -0.003 0.000 0.312 36 F C -1.634 174.171 175.800 0.008 0.000 1.109 36 F CA -0.609 57.408 58.000 0.028 0.000 0.919 36 F CB 2.396 41.464 39.000 0.113 0.000 1.211 36 F HN 0.724 nan 8.300 nan 0.000 0.446 37 D N 2.722 122.726 120.400 -0.659 0.000 2.575 37 D HA 0.159 4.797 4.640 -0.003 0.000 0.250 37 D C 0.545 176.513 176.300 -0.553 0.000 1.279 37 D CA 0.046 53.813 54.000 -0.390 0.000 0.925 37 D CB 2.011 42.670 40.800 -0.236 0.000 1.261 37 D HN 0.555 nan 8.370 nan 0.000 0.567 38 S N 2.594 118.175 115.700 -0.198 0.000 2.440 38 S HA -0.200 4.268 4.470 -0.003 0.000 0.240 38 S C 0.982 175.539 174.600 -0.072 0.000 1.014 38 S CA 1.051 59.237 58.200 -0.022 0.000 0.980 38 S CB 0.067 63.423 63.200 0.260 0.000 0.775 38 S HN 0.390 nan 8.310 nan 0.000 0.499 39 D N 1.672 122.018 120.400 -0.089 0.000 2.350 39 D HA 0.452 5.091 4.640 -0.003 0.000 0.213 39 D C 0.808 177.050 176.300 -0.097 0.000 1.031 39 D CA 0.578 54.539 54.000 -0.064 0.000 0.861 39 D CB 0.190 40.968 40.800 -0.037 0.000 0.926 39 D HN 0.611 nan 8.370 nan 0.000 0.520 40 A N 0.204 122.925 122.820 -0.165 0.000 2.313 40 A HA 0.572 4.890 4.320 -0.003 0.000 0.261 40 A C 1.468 178.981 177.584 -0.118 0.000 1.090 40 A CA 0.261 52.210 52.037 -0.147 0.000 0.807 40 A CB 0.702 19.590 19.000 -0.187 0.000 1.055 40 A HN 0.111 nan 8.150 nan 0.000 0.492 41 A N 0.490 123.259 122.820 -0.085 0.000 2.014 41 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 41 A C 2.374 179.929 177.584 -0.048 0.000 1.163 41 A CA 2.057 54.060 52.037 -0.056 0.000 0.652 41 A CB -0.975 17.998 19.000 -0.046 0.000 0.808 41 A HN 1.625 nan 8.150 nan 0.000 0.449 42 S N -1.519 114.142 115.700 -0.064 0.000 2.383 42 S HA -0.190 4.279 4.470 -0.003 0.000 0.227 42 S C 0.944 175.547 174.600 0.006 0.000 1.026 42 S CA 1.278 59.456 58.200 -0.036 0.000 0.981 42 S CB -0.332 62.839 63.200 -0.049 0.000 0.818 42 S HN 0.523 nan 8.310 nan 0.000 0.472 43 Q N 0.455 120.248 119.800 -0.011 0.000 2.475 43 Q HA -0.133 4.206 4.340 -0.003 0.000 0.280 43 Q C -0.449 175.736 176.000 0.307 0.000 1.234 43 Q CA 1.025 56.905 55.803 0.129 0.000 0.873 43 Q CB -1.628 27.188 28.738 0.130 0.000 1.256 43 Q HN 0.761 nan 8.270 nan 0.000 0.475 44 R N -0.754 119.909 120.500 0.271 0.000 2.808 44 R HA 0.566 4.904 4.340 -0.003 0.000 0.272 44 R C -0.070 176.494 176.300 0.440 0.000 0.995 44 R CA -1.289 55.009 56.100 0.329 0.000 0.917 44 R CB 0.946 31.343 30.300 0.162 0.000 1.217 44 R HN 0.105 nan 8.270 nan 0.000 0.471 45 M N 1.891 121.742 119.600 0.419 0.000 2.238 45 M HA 0.076 4.554 4.480 -0.003 0.000 0.350 45 M C -0.764 175.736 176.300 0.332 0.000 1.321 45 M CA 1.120 56.667 55.300 0.411 0.000 1.097 45 M CB 0.358 33.158 32.600 0.333 0.000 1.713 45 M HN 0.369 nan 8.290 nan 0.000 0.455 46 E N 6.366 126.690 120.200 0.206 0.000 2.227 46 E HA 0.531 4.879 4.350 -0.003 0.000 0.268 46 E C -2.521 174.098 176.600 0.032 0.000 0.907 46 E CA -2.151 54.243 56.400 -0.010 0.000 0.786 46 E CB 1.155 30.815 29.700 -0.066 0.000 1.191 46 E HN 0.454 nan 8.360 nan 0.000 0.411 47 P HA 0.188 nan 4.420 nan 0.000 0.279 47 P C -0.261 176.982 177.300 -0.094 0.000 1.239 47 P CA -0.384 62.715 63.100 -0.002 0.000 0.789 47 P CB 0.917 32.534 31.700 -0.139 0.000 0.933 48 R N 0.665 121.091 120.500 -0.123 0.000 2.566 48 R HA 0.520 4.859 4.340 -0.003 0.000 0.388 48 R C -0.136 176.039 176.300 -0.208 0.000 0.989 48 R CA -0.229 55.773 56.100 -0.164 0.000 1.164 48 R CB 0.803 30.996 30.300 -0.177 0.000 1.459 48 R HN 0.547 nan 8.270 nan 0.000 0.553 49 A N 0.879 123.510 122.820 -0.315 0.000 2.486 49 A HA 0.624 4.943 4.320 -0.003 0.000 0.300 49 A C -2.276 175.013 177.584 -0.491 0.000 1.048 49 A CA -1.244 50.507 52.037 -0.477 0.000 0.696 49 A CB 1.973 20.444 19.000 -0.882 0.000 1.278 49 A HN -0.196 nan 8.150 nan 0.000 0.405 50 P HA -0.136 nan 4.420 nan 0.000 0.216 50 P C 1.391 178.650 177.300 -0.067 0.000 1.150 50 P CA 1.623 64.651 63.100 -0.121 0.000 0.837 50 P CB -0.088 31.617 31.700 0.008 0.000 0.786 51 W N -1.138 120.185 121.300 0.038 0.000 2.525 51 W HA 0.053 4.711 4.660 -0.003 0.000 0.259 51 W C 1.252 177.803 176.519 0.055 0.000 1.253 51 W CA -0.027 57.339 57.345 0.035 0.000 1.262 51 W CB -1.397 28.067 29.460 0.007 0.000 1.122 51 W HN -0.083 nan 8.180 nan 0.000 0.607 52 I N 1.895 122.319 120.570 -0.243 0.000 3.059 52 I HA -0.100 4.069 4.170 -0.003 0.000 0.270 52 I C 2.191 178.441 176.117 0.221 0.000 1.238 52 I CA 1.093 62.366 61.300 -0.045 0.000 1.478 52 I CB -0.346 37.547 38.000 -0.177 0.000 1.097 52 I HN -0.105 nan 8.210 nan 0.000 0.455 53 E N 0.235 120.530 120.200 0.158 0.000 2.209 53 E HA -0.294 4.054 4.350 -0.003 0.000 0.196 53 E C 1.891 178.635 176.600 0.241 0.000 0.993 53 E CA 1.289 57.809 56.400 0.201 0.000 0.819 53 E CB -0.200 29.534 29.700 0.058 0.000 0.745 53 E HN 0.712 nan 8.360 nan 0.000 0.477 54 Q N 1.005 120.923 119.800 0.196 0.000 2.364 54 Q HA -0.046 4.292 4.340 -0.003 0.000 0.207 54 Q C 0.205 176.318 176.000 0.188 0.000 0.970 54 Q CA 0.561 56.466 55.803 0.171 0.000 0.888 54 Q CB -0.037 28.785 28.738 0.140 0.000 0.951 54 Q HN 0.069 nan 8.270 nan 0.000 0.469 55 E N 1.896 122.209 120.200 0.188 0.000 2.413 55 E HA 0.148 4.497 4.350 -0.003 0.000 0.263 55 E C 0.272 177.050 176.600 0.298 0.000 1.015 55 E CA 0.581 57.025 56.400 0.072 0.000 0.916 55 E CB 0.687 30.085 29.700 -0.503 0.000 0.947 55 E HN 0.364 nan 8.360 nan 0.000 0.440 56 G N 2.654 111.597 108.800 0.239 0.000 2.588 56 G HA2 0.188 4.146 3.960 -0.003 0.000 0.281 56 G HA3 0.188 4.146 3.960 -0.003 0.000 0.281 56 G C -1.590 173.546 174.900 0.393 0.000 1.236 56 G CA -0.981 44.297 45.100 0.296 0.000 0.969 56 G HN 0.279 nan 8.290 nan 0.000 0.504 57 P HA -0.108 nan 4.420 nan 0.000 0.216 57 P C 1.442 178.897 177.300 0.260 0.000 1.150 57 P CA 1.330 64.625 63.100 0.325 0.000 0.843 57 P CB 0.231 32.054 31.700 0.206 0.000 0.787 58 E N -1.650 118.671 120.200 0.202 0.000 2.110 58 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 58 E C 1.965 178.637 176.600 0.119 0.000 0.988 58 E CA 0.835 57.325 56.400 0.149 0.000 0.804 58 E CB -0.513 29.274 29.700 0.145 0.000 0.745 58 E HN 0.187 nan 8.360 nan 0.000 0.458 59 Y N -0.477 119.815 120.300 -0.014 0.000 2.114 59 Y HA -0.239 4.310 4.550 -0.003 0.000 0.284 59 Y C 1.658 177.399 175.900 -0.265 0.000 1.143 59 Y CA 2.144 60.123 58.100 -0.202 0.000 1.135 59 Y CB -0.573 37.678 38.460 -0.348 0.000 0.980 59 Y HN 0.126 nan 8.280 nan 0.000 0.499 60 W N 0.831 122.246 121.300 0.191 0.000 2.358 60 W HA -0.188 4.471 4.660 -0.003 0.000 0.303 60 W C 2.157 178.669 176.519 -0.012 0.000 1.208 60 W CA 1.121 58.514 57.345 0.080 0.000 1.274 60 W CB -0.462 29.086 29.460 0.148 0.000 1.138 60 W HN 0.083 nan 8.180 nan 0.000 0.515 61 D N -0.524 119.986 120.400 0.182 0.000 2.117 61 D HA -0.125 4.513 4.640 -0.003 0.000 0.197 61 D C 2.400 178.692 176.300 -0.014 0.000 0.987 61 D CA 1.855 55.908 54.000 0.088 0.000 0.829 61 D CB -1.139 39.711 40.800 0.084 0.000 0.961 61 D HN 0.216 nan 8.370 nan 0.000 0.460 62 G N 0.842 109.591 108.800 -0.086 0.000 2.402 62 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.216 62 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.216 62 G C 1.529 176.288 174.900 -0.235 0.000 1.162 62 G CA 0.414 45.423 45.100 -0.152 0.000 0.777 62 G HN 0.119 nan 8.290 nan 0.000 0.539 63 E N 0.548 120.529 120.200 -0.365 0.000 2.106 63 E HA -0.066 4.282 4.350 -0.003 0.000 0.192 63 E C 2.734 179.213 176.600 -0.201 0.000 0.984 63 E CA 1.114 57.292 56.400 -0.369 0.000 0.806 63 E CB -0.778 28.596 29.700 -0.543 0.000 0.750 63 E HN 0.309 nan 8.360 nan 0.000 0.458 64 T N 1.792 116.291 114.554 -0.093 0.000 2.674 64 T HA -0.170 4.178 4.350 -0.003 0.000 0.265 64 T C 1.938 176.555 174.700 -0.139 0.000 1.039 64 T CA 1.877 63.944 62.100 -0.057 0.000 1.150 64 T CB -0.151 68.755 68.868 0.064 0.000 0.864 64 T HN 0.335 nan 8.240 nan 0.000 0.427 65 R N 1.412 121.850 120.500 -0.104 0.000 2.092 65 R HA 0.043 4.382 4.340 -0.003 0.000 0.231 65 R C 2.183 178.403 176.300 -0.134 0.000 1.119 65 R CA 1.266 57.303 56.100 -0.106 0.000 0.970 65 R CB -0.264 29.995 30.300 -0.068 0.000 0.864 65 R HN 0.257 nan 8.270 nan 0.000 0.440 66 K N 0.730 121.046 120.400 -0.141 0.000 2.057 66 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 66 K C 2.096 178.627 176.600 -0.115 0.000 1.050 66 K CA 1.331 57.557 56.287 -0.101 0.000 0.935 66 K CB -0.182 32.241 32.500 -0.128 0.000 0.715 66 K HN 0.045 nan 8.250 nan 0.000 0.439 67 V N 1.746 121.491 119.914 -0.281 0.000 2.667 67 V HA -0.197 3.921 4.120 -0.003 0.000 0.252 67 V C 1.678 177.491 176.094 -0.469 0.000 1.065 67 V CA 1.661 63.734 62.300 -0.378 0.000 1.083 67 V CB -0.187 31.395 31.823 -0.402 0.000 0.692 67 V HN 0.245 nan 8.190 nan 0.000 0.468 68 K N -0.074 120.046 120.400 -0.466 0.000 2.155 68 K HA 0.013 4.331 4.320 -0.003 0.000 0.203 68 K C 2.183 178.601 176.600 -0.303 0.000 1.052 68 K CA 1.199 57.239 56.287 -0.411 0.000 0.948 68 K CB -0.276 32.074 32.500 -0.251 0.000 0.728 68 K HN 0.535 nan 8.250 nan 0.000 0.448 69 A N 1.034 123.721 122.820 -0.220 0.000 1.929 69 A HA -0.151 4.168 4.320 -0.003 0.000 0.216 69 A C 1.730 179.140 177.584 -0.291 0.000 1.176 69 A CA 1.104 53.020 52.037 -0.201 0.000 0.628 69 A CB -0.642 18.271 19.000 -0.144 0.000 0.816 69 A HN 0.303 nan 8.150 nan 0.000 0.444 70 H N -0.993 117.797 119.070 -0.467 0.000 2.353 70 H HA -0.115 4.440 4.556 -0.002 0.000 0.300 70 H C 2.649 177.342 175.328 -1.059 0.000 1.090 70 H CA 1.509 57.142 56.048 -0.691 0.000 1.327 70 H CB -0.043 29.355 29.762 -0.606 0.000 1.383 70 H HN 0.576 nan 8.280 nan 0.000 0.508 71 S N 0.472 115.529 115.700 -1.071 0.000 2.353 71 S HA -0.239 4.230 4.470 -0.003 0.000 0.222 71 S C 2.242 176.472 174.600 -0.617 0.000 1.035 71 S CA 1.867 59.215 58.200 -1.421 0.000 1.025 71 S CB -0.099 62.520 63.200 -0.968 0.000 0.902 71 S HN 0.351 nan 8.310 nan 0.000 0.440 72 Q N 0.706 120.273 119.800 -0.390 0.000 2.084 72 Q HA -0.081 4.257 4.340 -0.003 0.000 0.202 72 Q C 2.020 177.914 176.000 -0.177 0.000 0.978 72 Q CA 2.609 58.283 55.803 -0.215 0.000 0.844 72 Q CB -1.210 27.428 28.738 -0.166 0.000 0.898 72 Q HN 0.553 nan 8.270 nan 0.000 0.426 73 T N -0.059 114.356 114.554 -0.233 0.000 2.684 73 T HA -0.176 4.172 4.350 -0.003 0.000 0.267 73 T C 1.366 176.089 174.700 0.039 0.000 1.036 73 T CA 1.814 63.840 62.100 -0.123 0.000 1.148 73 T CB -0.512 68.250 68.868 -0.176 0.000 0.863 73 T HN 0.587 nan 8.240 nan 0.000 0.436 74 H N 0.038 119.062 119.070 -0.076 0.000 2.457 74 H HA 0.112 4.667 4.556 -0.003 0.000 0.294 74 H C 2.658 178.000 175.328 0.024 0.000 1.064 74 H CA 0.504 56.571 56.048 0.031 0.000 1.330 74 H CB 0.139 29.990 29.762 0.148 0.000 1.395 74 H HN 0.138 nan 8.280 nan 0.000 0.541 75 R N 1.076 121.621 120.500 0.075 0.000 2.081 75 R HA -0.111 4.228 4.340 -0.003 0.000 0.235 75 R C 1.986 178.300 176.300 0.024 0.000 1.131 75 R CA 1.207 57.337 56.100 0.049 0.000 0.960 75 R CB -0.111 30.188 30.300 -0.003 0.000 0.856 75 R HN 0.139 nan 8.270 nan 0.000 0.436 76 V N 1.557 121.470 119.914 -0.002 0.000 2.427 76 V HA -0.198 3.921 4.120 -0.003 0.000 0.248 76 V C 1.653 177.712 176.094 -0.058 0.000 1.051 76 V CA 1.865 64.145 62.300 -0.033 0.000 1.048 76 V CB -0.443 31.355 31.823 -0.043 0.000 0.666 76 V HN 0.333 nan 8.190 nan 0.000 0.456 77 D N 0.324 120.709 120.400 -0.025 0.000 2.123 77 D HA -0.149 4.490 4.640 -0.003 0.000 0.196 77 D C 2.168 178.381 176.300 -0.144 0.000 0.992 77 D CA 1.179 55.123 54.000 -0.093 0.000 0.833 77 D CB -0.293 40.496 40.800 -0.018 0.000 0.954 77 D HN 0.332 nan 8.370 nan 0.000 0.455 78 L N 0.649 121.852 121.223 -0.034 0.000 2.013 78 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 78 L C 2.606 179.429 176.870 -0.079 0.000 1.073 78 L CA 1.706 56.544 54.840 -0.003 0.000 0.753 78 L CB -0.782 41.334 42.059 0.094 0.000 0.890 78 L HN 0.112 nan 8.230 nan 0.000 0.432 79 G N -1.384 107.366 108.800 -0.082 0.000 2.402 79 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 79 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 79 G C 1.559 176.331 174.900 -0.213 0.000 1.162 79 G CA 1.188 46.224 45.100 -0.107 0.000 0.777 79 G HN 0.293 nan 8.290 nan 0.000 0.539 80 T N 1.453 115.825 114.554 -0.304 0.000 2.652 80 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 80 T C 2.389 176.619 174.700 -0.783 0.000 1.039 80 T CA 0.944 62.715 62.100 -0.548 0.000 1.153 80 T CB -0.251 68.276 68.868 -0.568 0.000 0.863 80 T HN 0.104 nan 8.240 nan 0.000 0.428 81 L N 0.734 121.567 121.223 -0.650 0.000 2.046 81 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 81 L C 2.933 179.621 176.870 -0.304 0.000 1.077 81 L CA 1.332 55.809 54.840 -0.605 0.000 0.747 81 L CB -0.617 40.893 42.059 -0.915 0.000 0.896 81 L HN 0.243 nan 8.230 nan 0.000 0.432 82 R N 0.570 120.930 120.500 -0.233 0.000 2.117 82 R HA -0.172 4.166 4.340 -0.003 0.000 0.243 82 R C 2.064 178.325 176.300 -0.066 0.000 1.143 82 R CA 1.712 57.750 56.100 -0.102 0.000 0.968 82 R CB -0.395 29.858 30.300 -0.080 0.000 0.863 82 R HN 0.383 nan 8.270 nan 0.000 0.444 83 G N -0.275 108.433 108.800 -0.153 0.000 2.394 83 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.214 83 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.214 83 G C 0.990 175.870 174.900 -0.033 0.000 1.176 83 G CA 0.333 45.369 45.100 -0.107 0.000 0.786 83 G HN 0.272 nan 8.290 nan 0.000 0.533 84 Y N 0.129 120.290 120.300 -0.232 0.000 2.165 84 Y HA -0.070 4.478 4.550 -0.003 0.000 0.286 84 Y C 2.099 177.764 175.900 -0.392 0.000 1.155 84 Y CA 0.228 58.101 58.100 -0.379 0.000 1.164 84 Y CB -0.751 37.341 38.460 -0.614 0.000 0.978 84 Y HN 0.304 nan 8.280 nan 0.000 0.513 85 Y N -0.296 120.065 120.300 0.102 0.000 2.468 85 Y HA 0.142 4.691 4.550 -0.002 0.000 0.268 85 Y C 0.444 176.372 175.900 0.047 0.000 1.177 85 Y CA -0.670 57.475 58.100 0.075 0.000 1.265 85 Y CB -1.162 37.356 38.460 0.096 0.000 1.103 85 Y HN 0.167 nan 8.280 nan 0.000 0.522 86 N N 0.878 119.652 118.700 0.124 0.000 2.716 86 N HA -0.253 4.486 4.740 -0.003 0.000 0.250 86 N C -0.571 174.995 175.510 0.093 0.000 1.033 86 N CA 0.305 53.404 53.050 0.083 0.000 0.727 86 N CB -0.844 37.684 38.487 0.070 0.000 0.950 86 N HN 0.519 nan 8.380 nan 0.000 0.541 87 Q N 0.153 120.011 119.800 0.097 0.000 2.221 87 Q HA 0.465 4.804 4.340 -0.003 0.000 0.242 87 Q C 0.504 176.555 176.000 0.084 0.000 0.940 87 Q CA -0.685 55.174 55.803 0.094 0.000 0.896 87 Q CB 1.214 29.990 28.738 0.063 0.000 1.226 87 Q HN 0.386 nan 8.270 nan 0.000 0.463 88 S N -0.073 115.695 115.700 0.113 0.000 2.624 88 S HA 0.084 4.553 4.470 -0.003 0.000 0.263 88 S C 0.400 175.074 174.600 0.125 0.000 1.287 88 S CA -0.498 57.760 58.200 0.098 0.000 0.990 88 S CB 0.728 63.979 63.200 0.084 0.000 0.950 88 S HN 0.650 nan 8.310 nan 0.000 0.561 89 E N 0.446 120.700 120.200 0.090 0.000 2.489 89 E HA 0.143 4.492 4.350 -0.003 0.000 0.193 89 E C 1.623 178.278 176.600 0.091 0.000 1.057 89 E CA 0.434 56.890 56.400 0.094 0.000 0.866 89 E CB -0.107 29.628 29.700 0.058 0.000 0.916 89 E HN 0.757 nan 8.360 nan 0.000 0.500 90 A N 1.624 124.493 122.820 0.081 0.000 2.123 90 A HA 0.146 4.464 4.320 -0.003 0.000 0.214 90 A C 1.366 178.969 177.584 0.032 0.000 1.152 90 A CA 0.670 52.738 52.037 0.050 0.000 0.728 90 A CB -0.005 19.018 19.000 0.038 0.000 0.814 90 A HN 0.205 nan 8.150 nan 0.000 0.464 91 G N -0.822 108.006 108.800 0.047 0.000 2.437 91 G HA2 0.433 4.391 3.960 -0.003 0.000 0.319 91 G HA3 0.433 4.391 3.960 -0.003 0.000 0.319 91 G C -0.255 174.531 174.900 -0.189 0.000 1.158 91 G CA 0.056 45.099 45.100 -0.095 0.000 0.899 91 G HN 0.160 nan 8.290 nan 0.000 0.502 92 S N -0.096 115.441 115.700 -0.272 0.000 2.513 92 S HA 0.494 4.963 4.470 -0.003 0.000 0.276 92 S C -0.488 173.847 174.600 -0.441 0.000 1.254 92 S CA -0.482 57.593 58.200 -0.208 0.000 1.053 92 S CB 0.117 63.248 63.200 -0.115 0.000 0.958 92 S HN 0.592 nan 8.310 nan 0.000 0.491 93 H N 1.054 120.134 119.070 0.016 0.000 2.865 93 H HA 0.519 5.074 4.556 -0.002 0.000 0.372 93 H C -0.577 174.761 175.328 0.017 0.000 1.173 93 H CA -0.640 55.392 56.048 -0.027 0.000 1.147 93 H CB 2.018 31.819 29.762 0.064 0.000 1.805 93 H HN 0.474 nan 8.280 nan 0.000 0.553 94 T N 1.906 116.501 114.554 0.069 0.000 2.824 94 T HA 0.425 4.773 4.350 -0.003 0.000 0.282 94 T C -0.767 174.046 174.700 0.188 0.000 0.993 94 T CA -0.692 61.468 62.100 0.100 0.000 0.967 94 T CB 1.094 69.979 68.868 0.027 0.000 0.960 94 T HN 0.191 nan 8.240 nan 0.000 0.441 95 V N 4.183 124.235 119.914 0.231 0.000 2.417 95 V HA 0.453 4.571 4.120 -0.003 0.000 0.291 95 V C -0.284 175.905 176.094 0.158 0.000 1.024 95 V CA -0.711 61.725 62.300 0.227 0.000 0.861 95 V CB 1.620 33.544 31.823 0.167 0.000 0.985 95 V HN 0.826 nan 8.190 nan 0.000 0.436 96 Q N 3.784 123.671 119.800 0.146 0.000 2.377 96 Q HA 0.748 5.087 4.340 -0.003 0.000 0.271 96 Q C -0.685 175.331 176.000 0.026 0.000 1.077 96 Q CA -0.791 55.082 55.803 0.116 0.000 0.820 96 Q CB 3.168 31.982 28.738 0.127 0.000 1.347 96 Q HN 0.647 nan 8.270 nan 0.000 0.444 97 R N 2.025 122.534 120.500 0.014 0.000 2.626 97 R HA 0.573 4.911 4.340 -0.003 0.000 0.274 97 R C -1.816 174.552 176.300 0.113 0.000 1.031 97 R CA -0.541 55.453 56.100 -0.176 0.000 0.898 97 R CB 1.769 31.772 30.300 -0.495 0.000 1.222 97 R HN 0.633 nan 8.270 nan 0.000 0.455 98 M N 4.646 124.265 119.600 0.031 0.000 2.446 98 M HA 0.409 4.887 4.480 -0.003 0.000 0.294 98 M C -2.087 174.306 176.300 0.154 0.000 1.158 98 M CA -0.612 54.675 55.300 -0.022 0.000 0.899 98 M CB 2.033 34.568 32.600 -0.107 0.000 1.687 98 M HN 0.715 nan 8.290 nan 0.000 0.455 99 Y N 0.951 121.349 120.300 0.164 0.000 2.609 99 Y HA 0.915 5.463 4.550 -0.003 0.000 0.336 99 Y C -0.653 175.461 175.900 0.356 0.000 1.129 99 Y CA -0.511 57.794 58.100 0.342 0.000 1.040 99 Y CB 1.018 39.776 38.460 0.497 0.000 1.310 99 Y HN 1.021 nan 8.280 nan 0.000 0.460 100 G N -0.519 108.729 108.800 0.747 0.000 2.341 100 G HA2 0.470 4.428 3.960 -0.003 0.000 0.293 100 G HA3 0.470 4.428 3.960 -0.003 0.000 0.293 100 G C -1.562 173.663 174.900 0.542 0.000 1.298 100 G CA -0.455 45.009 45.100 0.606 0.000 0.868 100 G HN 1.669 nan 8.290 nan 0.000 0.540 101 c N -0.827 118.015 118.600 0.404 0.000 2.707 101 c HA 0.923 5.491 4.570 -0.003 0.000 0.313 101 c C -1.086 173.131 174.090 0.211 0.000 1.209 101 c CA -1.223 55.298 56.329 0.319 0.000 1.635 101 c CB 1.741 44.450 42.510 0.332 0.000 2.206 101 c HN 0.724 nan 8.230 nan 0.000 0.485 102 D N 1.028 121.466 120.400 0.064 0.000 2.248 102 D HA 0.659 5.298 4.640 -0.003 0.000 0.246 102 D C -0.218 176.030 176.300 -0.087 0.000 1.027 102 D CA -0.061 53.947 54.000 0.014 0.000 0.853 102 D CB 2.109 42.911 40.800 0.004 0.000 1.243 102 D HN 0.890 nan 8.370 nan 0.000 0.462 103 V N -1.333 118.577 119.914 -0.006 0.000 2.914 103 V HA 0.952 5.070 4.120 -0.003 0.000 0.314 103 V C 0.592 176.718 176.094 0.052 0.000 1.084 103 V CA -0.810 61.505 62.300 0.026 0.000 0.963 103 V CB 1.540 33.412 31.823 0.081 0.000 1.025 103 V HN 0.493 nan 8.190 nan 0.000 0.432 104 G N 1.422 110.267 108.800 0.077 0.000 2.553 104 G HA2 0.382 4.341 3.960 -0.003 0.000 0.278 104 G HA3 0.382 4.341 3.960 -0.003 0.000 0.278 104 G C 1.026 176.031 174.900 0.176 0.000 1.349 104 G CA 0.093 45.239 45.100 0.077 0.000 1.037 104 G HN 1.524 nan 8.290 nan 0.000 0.508 105 S N -0.462 115.314 115.700 0.126 0.000 2.442 105 S HA -0.142 4.326 4.470 -0.003 0.000 0.236 105 S C 1.395 176.105 174.600 0.182 0.000 1.007 105 S CA 1.570 59.869 58.200 0.166 0.000 0.965 105 S CB -0.150 63.089 63.200 0.064 0.000 0.773 105 S HN 0.680 nan 8.310 nan 0.000 0.504 106 D N -1.000 119.484 120.400 0.140 0.000 2.328 106 D HA -0.056 4.583 4.640 -0.003 0.000 0.226 106 D C -0.205 176.215 176.300 0.201 0.000 1.066 106 D CA -0.356 53.684 54.000 0.067 0.000 0.861 106 D CB -0.816 40.006 40.800 0.037 0.000 0.912 106 D HN 0.418 nan 8.370 nan 0.000 0.521 107 W N 0.864 122.195 121.300 0.051 0.000 3.834 107 W HA -0.239 4.419 4.660 -0.003 0.000 0.320 107 W C -0.276 176.275 176.519 0.054 0.000 1.201 107 W CA -0.547 56.832 57.345 0.058 0.000 0.701 107 W CB -2.634 26.844 29.460 0.030 0.000 2.264 107 W HN 0.106 nan 8.180 nan 0.000 1.413 108 R N 0.094 120.742 120.500 0.246 0.000 2.486 108 R HA 0.448 4.786 4.340 -0.003 0.000 0.286 108 R C 0.293 176.701 176.300 0.180 0.000 0.999 108 R CA -1.253 54.961 56.100 0.189 0.000 0.993 108 R CB 0.694 31.078 30.300 0.139 0.000 1.084 108 R HN -0.155 nan 8.270 nan 0.000 0.487 109 F N 2.322 122.302 119.950 0.051 0.000 2.623 109 F HA -0.161 4.365 4.527 -0.003 0.000 0.386 109 F C 0.490 176.306 175.800 0.026 0.000 1.068 109 F CA 0.511 58.530 58.000 0.031 0.000 1.265 109 F CB 0.466 39.473 39.000 0.011 0.000 1.026 109 F HN 0.383 nan 8.300 nan 0.000 0.568 110 L N 4.908 125.698 121.223 -0.721 0.000 2.641 110 L HA 0.433 4.771 4.340 -0.003 0.000 0.207 110 L C 0.163 176.539 176.870 -0.824 0.000 1.049 110 L CA 0.680 55.209 54.840 -0.518 0.000 0.866 110 L CB -0.187 41.710 42.059 -0.269 0.000 1.264 110 L HN 0.696 nan 8.230 nan 0.000 0.483 111 R N -1.959 117.833 120.500 -1.179 0.000 2.692 111 R HA 0.572 4.910 4.340 -0.003 0.000 0.269 111 R C -1.283 174.614 176.300 -0.672 0.000 1.030 111 R CA -0.213 55.385 56.100 -0.836 0.000 0.882 111 R CB 1.692 31.714 30.300 -0.464 0.000 1.250 111 R HN 0.139 nan 8.270 nan 0.000 0.465 112 G N 0.901 109.487 108.800 -0.356 0.000 2.574 112 G HA2 0.691 4.649 3.960 -0.003 0.000 0.299 112 G HA3 0.691 4.649 3.960 -0.003 0.000 0.299 112 G C -1.970 172.665 174.900 -0.442 0.000 1.298 112 G CA -0.323 44.726 45.100 -0.086 0.000 0.952 112 G HN 0.345 nan 8.290 nan 0.000 0.477 113 Y N -0.520 119.950 120.300 0.283 0.000 2.562 113 Y HA 0.659 5.207 4.550 -0.003 0.000 0.345 113 Y C -0.307 175.855 175.900 0.438 0.000 1.045 113 Y CA -1.013 57.261 58.100 0.291 0.000 1.028 113 Y CB 2.741 41.333 38.460 0.220 0.000 1.297 113 Y HN 0.666 nan 8.280 nan 0.000 0.463 114 H N 2.715 122.078 119.070 0.489 0.000 3.288 114 H HA 0.239 4.793 4.556 -0.003 0.000 0.337 114 H C -1.939 173.750 175.328 0.601 0.000 1.363 114 H CA -0.427 55.936 56.048 0.525 0.000 1.641 114 H CB 1.083 31.120 29.762 0.459 0.000 2.077 114 H HN 0.958 nan 8.280 nan 0.000 0.522 115 Q N 3.479 123.448 119.800 0.282 0.000 2.456 115 Q HA 0.449 4.788 4.340 -0.003 0.000 0.284 115 Q C -1.846 174.311 176.000 0.262 0.000 1.061 115 Q CA -1.130 54.910 55.803 0.395 0.000 0.799 115 Q CB 2.691 31.652 28.738 0.371 0.000 1.445 115 Q HN 0.280 nan 8.270 nan 0.000 0.411 116 Y N -0.509 119.943 120.300 0.254 0.000 2.545 116 Y HA 0.804 5.353 4.550 -0.002 0.000 0.348 116 Y C -0.655 175.396 175.900 0.253 0.000 1.002 116 Y CA -0.701 57.534 58.100 0.225 0.000 1.039 116 Y CB 2.788 41.387 38.460 0.231 0.000 1.271 116 Y HN 0.907 nan 8.280 nan 0.000 0.467 117 A N 1.492 124.530 122.820 0.363 0.000 2.401 117 A HA 0.692 5.010 4.320 -0.003 0.000 0.310 117 A C -2.429 175.338 177.584 0.306 0.000 1.075 117 A CA -0.686 51.538 52.037 0.311 0.000 0.746 117 A CB 1.122 20.246 19.000 0.207 0.000 1.277 117 A HN 0.618 nan 8.150 nan 0.000 0.425 118 Y N 1.487 121.866 120.300 0.132 0.000 2.328 118 Y HA 0.426 4.975 4.550 -0.003 0.000 0.336 118 Y C -0.239 175.690 175.900 0.049 0.000 0.960 118 Y CA -0.996 57.133 58.100 0.049 0.000 1.134 118 Y CB 0.921 39.377 38.460 -0.005 0.000 1.166 118 Y HN 0.888 nan 8.280 nan 0.000 0.464 119 D N 4.562 124.753 120.400 -0.347 0.000 2.708 119 D HA -0.184 4.455 4.640 -0.003 0.000 0.236 119 D C 1.188 177.413 176.300 -0.125 0.000 1.146 119 D CA 1.918 55.729 54.000 -0.315 0.000 0.662 119 D CB -1.167 39.337 40.800 -0.494 0.000 1.059 119 D HN 1.221 nan 8.370 nan 0.000 0.428 120 G N -0.896 107.884 108.800 -0.033 0.000 2.179 120 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.260 120 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.260 120 G C 0.317 175.241 174.900 0.041 0.000 0.977 120 G CA 0.896 46.000 45.100 0.007 0.000 0.641 120 G HN 0.683 nan 8.290 nan 0.000 0.533 121 K N 1.108 121.548 120.400 0.066 0.000 2.259 121 K HA 0.576 4.895 4.320 -0.003 0.000 0.249 121 K C -0.347 176.358 176.600 0.174 0.000 0.942 121 K CA -0.879 55.467 56.287 0.099 0.000 0.816 121 K CB 0.946 33.493 32.500 0.079 0.000 1.155 121 K HN -0.067 nan 8.250 nan 0.000 0.428 122 D N 2.837 123.335 120.400 0.164 0.000 2.533 122 D HA -0.053 4.586 4.640 -0.003 0.000 0.236 122 D C -0.203 176.254 176.300 0.263 0.000 1.137 122 D CA 0.665 54.789 54.000 0.206 0.000 0.867 122 D CB 0.355 41.248 40.800 0.156 0.000 1.170 122 D HN 0.595 nan 8.370 nan 0.000 0.474 123 Y N 3.113 123.520 120.300 0.178 0.000 2.624 123 Y HA 0.369 4.918 4.550 -0.003 0.000 0.260 123 Y C 0.233 176.190 175.900 0.096 0.000 1.090 123 Y CA 0.069 58.259 58.100 0.150 0.000 1.347 123 Y CB 0.637 39.203 38.460 0.177 0.000 1.349 123 Y HN 0.415 nan 8.280 nan 0.000 0.502 124 I N 0.673 121.384 120.570 0.236 0.000 2.802 124 I HA 0.676 4.845 4.170 -0.003 0.000 0.298 124 I C -1.823 174.548 176.117 0.423 0.000 1.176 124 I CA -1.018 60.377 61.300 0.158 0.000 1.025 124 I CB 2.137 40.080 38.000 -0.096 0.000 1.243 124 I HN 0.195 nan 8.210 nan 0.000 0.424 125 A N 5.870 128.982 122.820 0.487 0.000 2.547 125 A HA 0.625 4.943 4.320 -0.003 0.000 0.297 125 A C -1.878 176.096 177.584 0.649 0.000 1.056 125 A CA -0.516 51.859 52.037 0.563 0.000 0.688 125 A CB 1.624 20.845 19.000 0.369 0.000 1.282 125 A HN 0.651 nan 8.150 nan 0.000 0.400 126 L N 1.747 123.318 121.223 0.579 0.000 2.367 126 L HA 0.378 4.716 4.340 -0.003 0.000 0.275 126 L C 0.416 177.322 176.870 0.060 0.000 1.129 126 L CA 0.385 55.279 54.840 0.089 0.000 0.839 126 L CB 0.318 42.362 42.059 -0.026 0.000 1.133 126 L HN 0.696 nan 8.230 nan 0.000 0.453 127 K N 3.277 123.642 120.400 -0.058 0.000 2.120 127 K HA 0.075 4.393 4.320 -0.003 0.000 0.245 127 K C 0.767 177.340 176.600 -0.046 0.000 1.024 127 K CA -0.330 55.949 56.287 -0.014 0.000 0.906 127 K CB 0.721 33.209 32.500 -0.020 0.000 1.051 127 K HN 0.683 nan 8.250 nan 0.000 0.491 128 E N 1.154 121.341 120.200 -0.021 0.000 2.160 128 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 128 E C 1.023 177.601 176.600 -0.037 0.000 0.991 128 E CA 1.754 58.133 56.400 -0.036 0.000 0.810 128 E CB 0.089 29.779 29.700 -0.015 0.000 0.742 128 E HN 0.565 nan 8.360 nan 0.000 0.466 129 D N -0.047 120.329 120.400 -0.040 0.000 2.371 129 D HA -0.168 4.470 4.640 -0.003 0.000 0.221 129 D C 1.063 177.327 176.300 -0.061 0.000 0.986 129 D CA 0.425 54.402 54.000 -0.038 0.000 0.899 129 D CB -0.350 40.427 40.800 -0.037 0.000 0.902 129 D HN 0.366 nan 8.370 nan 0.000 0.530 130 L N -2.031 119.133 121.223 -0.099 0.000 4.429 130 L HA -0.298 4.040 4.340 -0.003 0.000 0.422 130 L C 1.151 177.897 176.870 -0.207 0.000 1.149 130 L CA 0.846 55.602 54.840 -0.139 0.000 0.972 130 L CB -1.766 40.259 42.059 -0.057 0.000 2.059 130 L HN 0.142 nan 8.230 nan 0.000 0.870 131 R N -1.848 118.520 120.500 -0.219 0.000 2.517 131 R HA 0.312 4.650 4.340 -0.003 0.000 0.265 131 R C 0.329 176.459 176.300 -0.283 0.000 0.921 131 R CA 0.388 56.364 56.100 -0.206 0.000 1.054 131 R CB 1.037 31.280 30.300 -0.094 0.000 1.340 131 R HN 0.221 nan 8.270 nan 0.000 0.551 132 S N -0.517 114.984 115.700 -0.331 0.000 2.638 132 S HA 0.500 4.968 4.470 -0.003 0.000 0.302 132 S C -1.412 172.971 174.600 -0.361 0.000 1.096 132 S CA -0.705 57.343 58.200 -0.253 0.000 0.953 132 S CB 1.484 64.645 63.200 -0.065 0.000 1.107 132 S HN 0.127 nan 8.310 nan 0.000 0.503 133 W N 0.589 121.952 121.300 0.105 0.000 2.632 133 W HA 0.489 5.147 4.660 -0.002 0.000 0.328 133 W C -0.294 176.264 176.519 0.065 0.000 1.044 133 W CA -0.602 56.815 57.345 0.121 0.000 1.225 133 W CB 1.415 30.957 29.460 0.136 0.000 1.396 133 W HN 0.343 nan 8.180 nan 0.000 0.499 134 T N 2.897 117.650 114.554 0.332 0.000 2.743 134 T HA 0.609 4.957 4.350 -0.003 0.000 0.292 134 T C -0.345 174.429 174.700 0.123 0.000 0.972 134 T CA -0.342 61.868 62.100 0.182 0.000 0.967 134 T CB 0.596 69.559 68.868 0.159 0.000 0.926 134 T HN 0.465 nan 8.240 nan 0.000 0.459 135 A N 2.236 125.062 122.820 0.010 0.000 2.311 135 A HA 0.741 5.060 4.320 -0.003 0.000 0.306 135 A C 1.133 178.641 177.584 -0.127 0.000 1.189 135 A CA -0.675 51.276 52.037 -0.143 0.000 0.791 135 A CB 0.777 19.618 19.000 -0.265 0.000 1.172 135 A HN 0.891 nan 8.150 nan 0.000 0.481 136 A N 2.161 124.908 122.820 -0.122 0.000 2.014 136 A HA 0.260 4.579 4.320 -0.003 0.000 0.218 136 A C 0.833 178.377 177.584 -0.066 0.000 1.163 136 A CA 1.834 53.838 52.037 -0.055 0.000 0.652 136 A CB -0.309 18.692 19.000 0.001 0.000 0.808 136 A HN 0.891 nan 8.150 nan 0.000 0.449 137 D N -4.002 116.320 120.400 -0.130 0.000 2.781 137 D HA 0.351 4.989 4.640 -0.003 0.000 0.295 137 D C 0.605 176.795 176.300 -0.184 0.000 1.143 137 D CA -0.678 53.266 54.000 -0.093 0.000 1.076 137 D CB -0.160 40.652 40.800 0.020 0.000 1.444 137 D HN -0.163 nan 8.370 nan 0.000 0.567 138 M N 0.077 119.583 119.600 -0.156 0.000 2.175 138 M HA 0.102 4.580 4.480 -0.003 0.000 0.264 138 M C 2.034 178.104 176.300 -0.382 0.000 1.063 138 M CA 1.654 56.818 55.300 -0.227 0.000 1.119 138 M CB -1.699 30.807 32.600 -0.157 0.000 1.377 138 M HN 0.672 nan 8.290 nan 0.000 0.415 139 A N 0.274 122.845 122.820 -0.415 0.000 1.883 139 A HA -0.031 4.288 4.320 -0.003 0.000 0.217 139 A C 2.424 179.629 177.584 -0.631 0.000 1.186 139 A CA 2.308 53.960 52.037 -0.642 0.000 0.624 139 A CB -1.020 17.642 19.000 -0.563 0.000 0.822 139 A HN 0.469 nan 8.150 nan 0.000 0.444 140 A N -1.451 120.956 122.820 -0.689 0.000 2.015 140 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 140 A C 2.085 179.249 177.584 -0.700 0.000 1.163 140 A CA 1.475 52.927 52.037 -0.975 0.000 0.646 140 A CB -0.412 17.892 19.000 -1.161 0.000 0.806 140 A HN 0.522 nan 8.150 nan 0.000 0.448 141 Q N -0.394 119.058 119.800 -0.580 0.000 2.124 141 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 141 Q C 2.169 177.662 176.000 -0.846 0.000 0.977 141 Q CA 2.039 57.461 55.803 -0.635 0.000 0.850 141 Q CB -0.870 27.596 28.738 -0.454 0.000 0.901 141 Q HN 0.675 nan 8.270 nan 0.000 0.429 142 T N 0.774 114.935 114.554 -0.655 0.000 2.708 142 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 142 T C 1.933 176.331 174.700 -0.504 0.000 1.037 142 T CA 1.887 63.667 62.100 -0.532 0.000 1.146 142 T CB -0.411 68.056 68.868 -0.668 0.000 0.865 142 T HN 0.336 nan 8.240 nan 0.000 0.435 143 T N 1.683 115.888 114.554 -0.581 0.000 2.699 143 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 143 T C 1.955 176.090 174.700 -0.941 0.000 1.036 143 T CA 1.482 63.139 62.100 -0.738 0.000 1.147 143 T CB -0.235 68.138 68.868 -0.825 0.000 0.862 143 T HN 0.423 nan 8.240 nan 0.000 0.446 144 K N 0.157 120.061 120.400 -0.826 0.000 2.063 144 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 144 K C 2.070 178.497 176.600 -0.288 0.000 1.048 144 K CA 1.624 57.525 56.287 -0.642 0.000 0.928 144 K CB -0.207 32.003 32.500 -0.483 0.000 0.713 144 K HN 0.606 nan 8.250 nan 0.000 0.442 145 H N -0.178 118.757 119.070 -0.225 0.000 2.389 145 H HA -0.039 4.516 4.556 -0.003 0.000 0.299 145 H C 2.044 177.316 175.328 -0.093 0.000 1.081 145 H CA 1.184 57.157 56.048 -0.125 0.000 1.345 145 H CB 0.208 29.894 29.762 -0.126 0.000 1.393 145 H HN 0.170 nan 8.280 nan 0.000 0.520 146 K N 0.222 120.606 120.400 -0.027 0.000 2.032 146 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 146 K C 1.806 178.496 176.600 0.149 0.000 1.048 146 K CA 1.423 57.722 56.287 0.021 0.000 0.927 146 K CB -0.097 32.386 32.500 -0.029 0.000 0.712 146 K HN 0.330 nan 8.250 nan 0.000 0.441 147 W N 1.742 122.951 121.300 -0.152 0.000 2.363 147 W HA -0.094 4.566 4.660 -0.001 0.000 0.296 147 W C 1.828 178.311 176.519 -0.061 0.000 1.212 147 W CA 0.697 57.947 57.345 -0.159 0.000 1.260 147 W CB -0.739 28.486 29.460 -0.392 0.000 1.131 147 W HN 0.238 nan 8.180 nan 0.000 0.530 148 E N -0.168 120.142 120.200 0.183 0.000 2.072 148 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 148 E C 2.319 178.861 176.600 -0.097 0.000 0.985 148 E CA 1.423 57.887 56.400 0.108 0.000 0.801 148 E CB -0.451 29.329 29.700 0.134 0.000 0.750 148 E HN 0.116 nan 8.360 nan 0.000 0.452 149 A N 1.017 123.801 122.820 -0.060 0.000 2.015 149 A HA 0.006 4.325 4.320 -0.003 0.000 0.219 149 A C 2.108 179.596 177.584 -0.161 0.000 1.163 149 A CA 1.428 53.393 52.037 -0.120 0.000 0.646 149 A CB -0.170 18.811 19.000 -0.032 0.000 0.806 149 A HN 0.243 nan 8.150 nan 0.000 0.448 150 A N -1.753 121.027 122.820 -0.067 0.000 2.423 150 A HA 0.347 4.665 4.320 -0.003 0.000 0.246 150 A C 0.425 178.066 177.584 0.096 0.000 1.278 150 A CA 0.065 52.119 52.037 0.029 0.000 0.903 150 A CB -0.514 18.516 19.000 0.049 0.000 0.997 150 A HN 0.567 nan 8.150 nan 0.000 0.510 151 H N -1.389 117.726 119.070 0.075 0.000 2.713 151 H HA -0.145 4.410 4.556 -0.002 0.000 0.311 151 H C 1.199 176.561 175.328 0.057 0.000 1.175 151 H CA 0.583 56.675 56.048 0.073 0.000 1.143 151 H CB -2.002 27.781 29.762 0.034 0.000 1.434 151 H HN 0.300 nan 8.280 nan 0.000 0.418 152 V N 0.047 120.040 119.914 0.130 0.000 2.343 152 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 152 V C 2.635 178.796 176.094 0.112 0.000 1.051 152 V CA 2.197 64.506 62.300 0.015 0.000 1.036 152 V CB -0.582 31.098 31.823 -0.239 0.000 0.654 152 V HN 0.721 nan 8.190 nan 0.000 0.451 153 A N -0.564 122.434 122.820 0.297 0.000 1.902 153 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 153 A C 2.289 179.877 177.584 0.007 0.000 1.181 153 A CA 1.942 54.043 52.037 0.106 0.000 0.623 153 A CB -0.473 18.487 19.000 -0.067 0.000 0.818 153 A HN 0.625 nan 8.150 nan 0.000 0.443 154 E N -0.331 119.903 120.200 0.057 0.000 2.072 154 E HA -0.239 4.110 4.350 -0.003 0.000 0.191 154 E C 2.170 178.766 176.600 -0.006 0.000 0.985 154 E CA 1.328 57.742 56.400 0.024 0.000 0.801 154 E CB -0.159 29.579 29.700 0.063 0.000 0.750 154 E HN 0.756 nan 8.360 nan 0.000 0.452 155 Q N 0.053 119.853 119.800 0.000 0.000 2.119 155 Q HA -0.158 4.180 4.340 -0.003 0.000 0.201 155 Q C 2.338 178.310 176.000 -0.048 0.000 0.972 155 Q CA 0.977 56.762 55.803 -0.031 0.000 0.847 155 Q CB -0.088 28.621 28.738 -0.047 0.000 0.903 155 Q HN 0.271 nan 8.270 nan 0.000 0.433 156 L N 0.988 122.164 121.223 -0.078 0.000 2.093 156 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 156 L C 2.127 178.988 176.870 -0.015 0.000 1.085 156 L CA 1.628 56.414 54.840 -0.090 0.000 0.755 156 L CB -0.224 41.728 42.059 -0.178 0.000 0.904 156 L HN 0.010 nan 8.230 nan 0.000 0.435 157 R N -0.421 120.048 120.500 -0.052 0.000 2.091 157 R HA -0.143 4.196 4.340 -0.003 0.000 0.238 157 R C 2.252 178.495 176.300 -0.095 0.000 1.136 157 R CA 1.324 57.370 56.100 -0.090 0.000 0.959 157 R CB -0.722 29.513 30.300 -0.109 0.000 0.856 157 R HN 0.543 nan 8.270 nan 0.000 0.437 158 A N 0.434 123.225 122.820 -0.049 0.000 1.940 158 A HA -0.242 4.077 4.320 -0.003 0.000 0.219 158 A C 1.966 179.557 177.584 0.012 0.000 1.176 158 A CA 1.396 53.414 52.037 -0.032 0.000 0.631 158 A CB -0.646 18.348 19.000 -0.009 0.000 0.814 158 A HN 0.484 nan 8.150 nan 0.000 0.446 159 Y N 0.253 120.515 120.300 -0.064 0.000 2.153 159 Y HA -0.061 4.488 4.550 -0.003 0.000 0.289 159 Y C 1.988 177.899 175.900 0.018 0.000 1.127 159 Y CA 1.698 59.786 58.100 -0.020 0.000 1.131 159 Y CB -0.374 38.051 38.460 -0.060 0.000 0.995 159 Y HN 0.187 nan 8.280 nan 0.000 0.505 160 L N 0.078 121.303 121.223 0.004 0.000 2.042 160 L HA -0.219 4.120 4.340 -0.003 0.000 0.210 160 L C 2.051 178.816 176.870 -0.174 0.000 1.076 160 L CA 2.029 56.861 54.840 -0.014 0.000 0.749 160 L CB -0.492 41.647 42.059 0.134 0.000 0.893 160 L HN 0.317 nan 8.230 nan 0.000 0.432 161 E N -0.941 119.018 120.200 -0.401 0.000 2.447 161 E HA 0.022 4.370 4.350 -0.003 0.000 0.195 161 E C 1.704 178.148 176.600 -0.260 0.000 1.028 161 E CA 0.446 56.480 56.400 -0.610 0.000 0.876 161 E CB 0.304 29.564 29.700 -0.733 0.000 0.885 161 E HN 0.520 nan 8.360 nan 0.000 0.500 162 G N 0.628 109.325 108.800 -0.172 0.000 2.534 162 G HA2 -0.085 3.874 3.960 -0.003 0.000 0.220 162 G HA3 -0.085 3.874 3.960 -0.003 0.000 0.220 162 G C 1.447 176.316 174.900 -0.052 0.000 1.699 162 G CA 0.377 45.425 45.100 -0.086 0.000 0.769 162 G HN 0.038 nan 8.290 nan 0.000 0.632 163 T N 0.657 115.187 114.554 -0.039 0.000 2.635 163 T HA -0.251 4.097 4.350 -0.003 0.000 0.267 163 T C 2.315 177.017 174.700 0.003 0.000 1.040 163 T CA 1.615 63.758 62.100 0.072 0.000 1.156 163 T CB -0.774 68.163 68.868 0.115 0.000 0.863 163 T HN 0.361 nan 8.240 nan 0.000 0.430 164 c N 1.178 119.539 118.600 -0.399 0.000 2.413 164 c HA -0.064 4.505 4.570 -0.003 0.000 0.276 164 c C 2.798 176.898 174.090 0.017 0.000 1.236 164 c CA 0.688 56.870 56.329 -0.244 0.000 1.735 164 c CB -1.287 41.007 42.510 -0.359 0.000 2.031 164 c HN 0.394 nan 8.230 nan 0.000 0.474 165 V N 0.891 120.812 119.914 0.010 0.000 2.307 165 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 165 V C 2.492 178.574 176.094 -0.020 0.000 1.045 165 V CA 2.360 64.687 62.300 0.045 0.000 1.024 165 V CB -0.758 31.120 31.823 0.092 0.000 0.651 165 V HN 0.597 nan 8.190 nan 0.000 0.449 166 E N -1.123 119.058 120.200 -0.032 0.000 2.077 166 E HA -0.260 4.089 4.350 -0.003 0.000 0.193 166 E C 2.066 178.495 176.600 -0.285 0.000 0.989 166 E CA 1.740 58.059 56.400 -0.136 0.000 0.800 166 E CB -0.241 29.372 29.700 -0.144 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.452 167 W N 0.905 122.067 121.300 -0.230 0.000 2.388 167 W HA -0.085 4.574 4.660 -0.003 0.000 0.294 167 W C 2.209 178.306 176.519 -0.703 0.000 1.212 167 W CA 0.242 57.299 57.345 -0.480 0.000 1.271 167 W CB -0.432 28.828 29.460 -0.332 0.000 1.126 167 W HN 0.111 nan 8.180 nan 0.000 0.535 168 L N 1.173 122.303 121.223 -0.155 0.000 2.046 168 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 168 L C 2.277 178.921 176.870 -0.377 0.000 1.077 168 L CA 1.915 56.660 54.840 -0.157 0.000 0.747 168 L CB -0.826 41.192 42.059 -0.070 0.000 0.896 168 L HN -0.069 nan 8.230 nan 0.000 0.432 169 R N -0.765 119.503 120.500 -0.386 0.000 2.081 169 R HA -0.172 4.167 4.340 -0.003 0.000 0.235 169 R C 2.489 178.568 176.300 -0.368 0.000 1.131 169 R CA 1.634 57.455 56.100 -0.466 0.000 0.960 169 R CB -0.516 29.693 30.300 -0.151 0.000 0.856 169 R HN 0.409 nan 8.270 nan 0.000 0.436 170 R N 0.201 120.473 120.500 -0.379 0.000 2.081 170 R HA -0.177 4.161 4.340 -0.003 0.000 0.235 170 R C 1.768 177.933 176.300 -0.226 0.000 1.131 170 R CA 1.585 57.479 56.100 -0.344 0.000 0.960 170 R CB -0.196 29.765 30.300 -0.565 0.000 0.856 170 R HN 0.210 nan 8.270 nan 0.000 0.436 171 Y N 1.040 121.197 120.300 -0.238 0.000 2.163 171 Y HA -0.145 4.403 4.550 -0.003 0.000 0.288 171 Y C 2.294 177.815 175.900 -0.632 0.000 1.136 171 Y CA 0.828 58.702 58.100 -0.376 0.000 1.147 171 Y CB -0.789 37.427 38.460 -0.406 0.000 0.987 171 Y HN 0.023 nan 8.280 nan 0.000 0.509 172 L N -0.225 120.721 121.223 -0.463 0.000 2.042 172 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 172 L C 2.344 179.030 176.870 -0.307 0.000 1.076 172 L CA 1.553 56.056 54.840 -0.563 0.000 0.749 172 L CB -0.498 40.997 42.059 -0.939 0.000 0.893 172 L HN 0.274 nan 8.230 nan 0.000 0.432 173 E N -0.042 120.058 120.200 -0.168 0.000 2.015 173 E HA -0.179 4.170 4.350 -0.003 0.000 0.191 173 E C 1.943 178.507 176.600 -0.061 0.000 0.991 173 E CA 1.136 57.528 56.400 -0.013 0.000 0.802 173 E CB -0.170 29.550 29.700 0.033 0.000 0.759 173 E HN 0.481 nan 8.360 nan 0.000 0.447 174 N N 0.339 118.997 118.700 -0.069 0.000 2.205 174 N HA -0.098 4.641 4.740 -0.003 0.000 0.186 174 N C 1.453 176.944 175.510 -0.032 0.000 1.015 174 N CA 1.275 54.327 53.050 0.002 0.000 0.862 174 N CB -0.290 38.264 38.487 0.112 0.000 0.986 174 N HN 0.152 nan 8.380 nan 0.000 0.429 175 G N 0.214 108.832 108.800 -0.304 0.000 3.820 175 G HA2 0.036 3.994 3.960 -0.003 0.000 0.293 175 G HA3 0.036 3.994 3.960 -0.003 0.000 0.293 175 G C 1.144 175.836 174.900 -0.347 0.000 1.152 175 G CA -0.400 44.399 45.100 -0.503 0.000 0.921 175 G HN 0.164 nan 8.290 nan 0.000 0.544 176 K N 0.802 121.101 120.400 -0.168 0.000 2.044 176 K HA -0.186 4.133 4.320 -0.003 0.000 0.210 176 K C 2.044 178.618 176.600 -0.043 0.000 1.049 176 K CA 1.717 57.956 56.287 -0.080 0.000 0.927 176 K CB -0.048 32.446 32.500 -0.010 0.000 0.713 176 K HN 0.455 nan 8.250 nan 0.000 0.443 177 E N -0.586 119.601 120.200 -0.021 0.000 2.097 177 E HA -0.188 4.161 4.350 -0.003 0.000 0.196 177 E C 1.942 178.538 176.600 -0.007 0.000 1.000 177 E CA 1.857 58.260 56.400 0.005 0.000 0.804 177 E CB -0.076 29.639 29.700 0.025 0.000 0.740 177 E HN 0.396 nan 8.360 nan 0.000 0.454 178 T N 1.076 115.608 114.554 -0.037 0.000 2.755 178 T HA 0.028 4.376 4.350 -0.003 0.000 0.251 178 T C 2.001 176.641 174.700 -0.100 0.000 1.044 178 T CA 0.495 62.557 62.100 -0.063 0.000 1.154 178 T CB -0.132 68.749 68.868 0.021 0.000 0.866 178 T HN 0.032 nan 8.240 nan 0.000 0.416 179 L N 0.808 121.952 121.223 -0.132 0.000 2.217 179 L HA 0.034 4.372 4.340 -0.003 0.000 0.211 179 L C 2.253 179.192 176.870 0.115 0.000 1.107 179 L CA 1.158 55.970 54.840 -0.047 0.000 0.783 179 L CB -0.420 41.453 42.059 -0.310 0.000 0.919 179 L HN 0.281 nan 8.230 nan 0.000 0.442 180 Q N 0.323 120.165 119.800 0.069 0.000 2.246 180 Q HA 0.077 4.416 4.340 -0.003 0.000 0.202 180 Q C 0.316 176.431 176.000 0.191 0.000 0.883 180 Q CA -0.232 55.673 55.803 0.170 0.000 0.952 180 Q CB 0.396 29.215 28.738 0.135 0.000 1.078 180 Q HN 0.468 nan 8.270 nan 0.000 0.493 181 R N 0.475 121.087 120.500 0.186 0.000 2.543 181 R HA 0.406 4.744 4.340 -0.003 0.000 0.268 181 R C -0.544 175.941 176.300 0.309 0.000 1.067 181 R CA -0.190 56.023 56.100 0.189 0.000 1.142 181 R CB 0.708 31.075 30.300 0.112 0.000 1.110 181 R HN -0.184 nan 8.270 nan 0.000 0.549 182 T N -0.634 114.081 114.554 0.267 0.000 2.881 182 T HA 0.290 4.638 4.350 -0.003 0.000 0.291 182 T C -1.168 173.711 174.700 0.299 0.000 0.990 182 T CA -1.082 61.216 62.100 0.330 0.000 0.976 182 T CB 1.532 70.550 68.868 0.250 0.000 0.970 182 T HN 0.511 nan 8.240 nan 0.000 0.438 183 D N 2.629 123.251 120.400 0.369 0.000 2.349 183 D HA 0.524 5.162 4.640 -0.003 0.000 0.232 183 D C 0.228 176.670 176.300 0.236 0.000 1.071 183 D CA -0.228 53.931 54.000 0.265 0.000 0.832 183 D CB 1.658 42.609 40.800 0.251 0.000 1.086 183 D HN 0.888 nan 8.370 nan 0.000 0.504 184 A N 4.303 127.222 122.820 0.164 0.000 2.425 184 A HA 0.409 4.727 4.320 -0.003 0.000 0.249 184 A C -2.087 175.519 177.584 0.037 0.000 1.084 184 A CA -0.923 51.164 52.037 0.083 0.000 0.781 184 A CB -0.040 19.020 19.000 0.101 0.000 1.019 184 A HN 0.327 nan 8.150 nan 0.000 0.490 185 P HA 0.172 nan 4.420 nan 0.000 0.271 185 P C -0.904 176.455 177.300 0.098 0.000 1.216 185 P CA -0.012 63.127 63.100 0.064 0.000 0.776 185 P CB 0.609 32.238 31.700 -0.119 0.000 0.881 186 K N 1.500 121.996 120.400 0.160 0.000 2.201 186 K HA 0.454 4.772 4.320 -0.003 0.000 0.278 186 K C 0.508 177.229 176.600 0.202 0.000 1.027 186 K CA -0.361 56.012 56.287 0.144 0.000 0.909 186 K CB 0.954 33.530 32.500 0.127 0.000 1.062 186 K HN 0.515 nan 8.250 nan 0.000 0.465 187 T N -0.427 114.238 114.554 0.186 0.000 2.916 187 T HA 0.539 4.887 4.350 -0.003 0.000 0.292 187 T C -0.573 174.307 174.700 0.300 0.000 1.055 187 T CA -0.888 61.343 62.100 0.218 0.000 1.009 187 T CB 1.694 70.625 68.868 0.105 0.000 1.118 187 T HN 0.859 nan 8.240 nan 0.000 0.497 188 H N 0.495 119.685 119.070 0.199 0.000 2.917 188 H HA 0.561 5.116 4.556 -0.003 0.000 0.299 188 H C -2.053 173.460 175.328 0.310 0.000 1.418 188 H CA -1.178 54.986 56.048 0.193 0.000 1.138 188 H CB 1.523 31.367 29.762 0.136 0.000 1.830 188 H HN 0.838 nan 8.280 nan 0.000 0.514 189 M N 2.194 121.970 119.600 0.293 0.000 2.395 189 M HA 0.392 4.871 4.480 -0.003 0.000 0.307 189 M C -0.935 175.664 176.300 0.497 0.000 1.091 189 M CA -0.442 55.067 55.300 0.349 0.000 0.919 189 M CB 2.146 35.028 32.600 0.471 0.000 1.662 189 M HN 0.896 nan 8.290 nan 0.000 0.440 190 T N -0.272 114.487 114.554 0.342 0.000 2.952 190 T HA 0.531 4.880 4.350 -0.003 0.000 0.286 190 T C -0.906 173.668 174.700 -0.210 0.000 1.024 190 T CA -0.631 61.575 62.100 0.177 0.000 1.029 190 T CB 1.498 70.476 68.868 0.184 0.000 1.094 190 T HN 0.771 nan 8.240 nan 0.000 0.515 191 H N 0.696 119.358 119.070 -0.679 0.000 2.759 191 H HA 0.346 4.900 4.556 -0.003 0.000 0.354 191 H C -1.502 173.317 175.328 -0.849 0.000 1.074 191 H CA -0.550 54.951 56.048 -0.910 0.000 1.226 191 H CB 1.433 30.283 29.762 -1.521 0.000 1.648 191 H HN 0.770 nan 8.280 nan 0.000 0.529 192 H N 2.506 121.143 119.070 -0.723 0.000 2.877 192 H HA 0.339 4.893 4.556 -0.003 0.000 0.347 192 H C -0.479 174.507 175.328 -0.569 0.000 1.042 192 H CA -0.424 55.348 56.048 -0.461 0.000 1.276 192 H CB 1.893 31.489 29.762 -0.277 0.000 1.681 192 H HN 0.738 nan 8.280 nan 0.000 0.521 193 A N 2.220 124.892 122.820 -0.246 0.000 2.440 193 A HA 0.326 4.644 4.320 -0.003 0.000 0.251 193 A C 1.331 178.824 177.584 -0.151 0.000 1.089 193 A CA 0.082 52.003 52.037 -0.194 0.000 0.779 193 A CB 0.203 19.168 19.000 -0.058 0.000 1.022 193 A HN 0.580 nan 8.150 nan 0.000 0.492 194 V N 0.195 120.002 119.914 -0.179 0.000 3.048 194 V HA 0.275 4.393 4.120 -0.003 0.000 0.241 194 V C 0.777 176.791 176.094 -0.135 0.000 1.129 194 V CA 1.285 63.490 62.300 -0.158 0.000 1.128 194 V CB -0.983 30.727 31.823 -0.187 0.000 0.849 194 V HN 1.207 nan 8.190 nan 0.000 0.475 195 S N 0.802 116.404 115.700 -0.164 0.000 2.840 195 S HA 0.378 4.846 4.470 -0.003 0.000 0.307 195 S C 0.326 174.899 174.600 -0.045 0.000 1.180 195 S CA 0.252 58.384 58.200 -0.114 0.000 0.846 195 S CB 1.328 64.388 63.200 -0.233 0.000 1.233 195 S HN 0.418 nan 8.310 nan 0.000 0.548 196 D N -0.003 120.459 120.400 0.103 0.000 2.371 196 D HA -0.088 4.551 4.640 -0.003 0.000 0.221 196 D C 1.036 177.447 176.300 0.185 0.000 0.986 196 D CA 1.180 55.260 54.000 0.134 0.000 0.899 196 D CB -0.563 40.317 40.800 0.133 0.000 0.902 196 D HN 0.815 nan 8.370 nan 0.000 0.530 197 H N -1.955 117.103 119.070 -0.020 0.000 3.398 197 H HA 0.462 5.016 4.556 -0.003 0.000 0.260 197 H C -0.451 174.857 175.328 -0.033 0.000 1.189 197 H CA -0.447 55.590 56.048 -0.018 0.000 1.145 197 H CB 0.169 29.923 29.762 -0.014 0.000 1.599 197 H HN 0.074 nan 8.280 nan 0.000 0.615 198 E N 0.663 120.671 120.200 -0.320 0.000 2.367 198 E HA 0.758 5.107 4.350 -0.003 0.000 0.273 198 E C -1.270 175.177 176.600 -0.255 0.000 0.903 198 E CA -1.098 55.129 56.400 -0.289 0.000 0.764 198 E CB 2.981 32.448 29.700 -0.387 0.000 1.252 198 E HN 0.347 nan 8.360 nan 0.000 0.446 199 A N 1.129 123.781 122.820 -0.280 0.000 2.498 199 A HA 0.705 5.023 4.320 -0.003 0.000 0.298 199 A C -0.856 176.456 177.584 -0.455 0.000 1.075 199 A CA -0.643 51.156 52.037 -0.397 0.000 0.714 199 A CB 1.925 20.655 19.000 -0.449 0.000 1.299 199 A HN 0.418 nan 8.150 nan 0.000 0.407 200 T N 1.896 116.149 114.554 -0.501 0.000 2.767 200 T HA 0.507 4.855 4.350 -0.003 0.000 0.284 200 T C -0.787 173.607 174.700 -0.510 0.000 0.973 200 T CA -0.115 61.720 62.100 -0.441 0.000 0.996 200 T CB 0.452 69.138 68.868 -0.302 0.000 0.927 200 T HN 0.328 nan 8.240 nan 0.000 0.456 201 L N 3.785 124.707 121.223 -0.502 0.000 2.272 201 L HA 0.508 4.847 4.340 -0.003 0.000 0.289 201 L C 0.330 177.102 176.870 -0.163 0.000 1.032 201 L CA -0.199 54.414 54.840 -0.377 0.000 0.810 201 L CB 1.029 42.798 42.059 -0.483 0.000 1.205 201 L HN 0.479 nan 8.230 nan 0.000 0.422 202 R N 2.917 123.401 120.500 -0.026 0.000 2.393 202 R HA 0.448 4.787 4.340 -0.003 0.000 0.315 202 R C -1.219 175.143 176.300 0.104 0.000 0.952 202 R CA -0.423 55.663 56.100 -0.024 0.000 0.842 202 R CB 1.210 31.294 30.300 -0.359 0.000 1.163 202 R HN 0.703 nan 8.270 nan 0.000 0.450 203 c N 6.516 125.234 118.600 0.196 0.000 2.265 203 c HA 0.514 5.082 4.570 -0.003 0.000 0.332 203 c C -0.864 173.195 174.090 -0.051 0.000 1.248 203 c CA -0.656 55.707 56.329 0.056 0.000 1.727 203 c CB -0.603 41.809 42.510 -0.164 0.000 2.348 203 c HN 0.890 nan 8.230 nan 0.000 0.519 204 W N 4.466 125.728 121.300 -0.064 0.000 2.520 204 W HA 0.611 5.270 4.660 -0.003 0.000 0.323 204 W C -0.012 176.537 176.519 0.051 0.000 1.062 204 W CA -0.430 56.908 57.345 -0.012 0.000 1.215 204 W CB 1.566 30.846 29.460 -0.300 0.000 1.340 204 W HN 0.912 nan 8.180 nan 0.000 0.516 205 A N 4.884 127.967 122.820 0.438 0.000 2.319 205 A HA 0.864 5.183 4.320 -0.003 0.000 0.310 205 A C -1.340 176.611 177.584 0.611 0.000 1.152 205 A CA -0.544 51.708 52.037 0.357 0.000 0.783 205 A CB 0.553 19.602 19.000 0.081 0.000 1.184 205 A HN 0.688 nan 8.150 nan 0.000 0.474 206 L N 1.183 122.709 121.223 0.506 0.000 2.333 206 L HA 0.645 4.984 4.340 -0.003 0.000 0.263 206 L C 1.004 178.054 176.870 0.301 0.000 1.014 206 L CA -0.817 54.261 54.840 0.397 0.000 0.820 206 L CB 1.979 44.196 42.059 0.264 0.000 1.352 206 L HN 0.887 nan 8.230 nan 0.000 0.421 207 S N 1.036 116.800 115.700 0.107 0.000 3.641 207 S HA -0.208 4.261 4.470 -0.003 0.000 0.346 207 S C -0.291 174.379 174.600 0.116 0.000 1.074 207 S CA 0.784 59.014 58.200 0.051 0.000 1.026 207 S CB -1.238 62.005 63.200 0.071 0.000 0.908 207 S HN 0.496 nan 8.310 nan 0.000 0.479 208 F N -0.488 119.533 119.950 0.118 0.000 2.440 208 F HA 0.852 5.377 4.527 -0.003 0.000 0.328 208 F C -0.514 175.487 175.800 0.335 0.000 1.070 208 F CA -1.384 56.657 58.000 0.067 0.000 1.011 208 F CB 0.633 39.466 39.000 -0.278 0.000 1.226 208 F HN 0.138 nan 8.300 nan 0.000 0.491 209 Y N 2.110 122.680 120.300 0.450 0.000 2.480 209 Y HA 0.446 4.994 4.550 -0.003 0.000 0.329 209 Y C -2.901 173.311 175.900 0.521 0.000 1.127 209 Y CA -2.242 56.141 58.100 0.471 0.000 1.037 209 Y CB 2.285 40.933 38.460 0.313 0.000 1.320 209 Y HN 0.520 nan 8.280 nan 0.000 0.446 210 P HA 0.187 nan 4.420 nan 0.000 0.286 210 P C -0.089 177.140 177.300 -0.118 0.000 1.293 210 P CA 0.451 63.056 63.100 -0.826 0.000 0.770 210 P CB 0.863 32.166 31.700 -0.662 0.000 1.206 211 A N -0.915 121.652 122.820 -0.421 0.000 2.067 211 A HA -0.119 4.200 4.320 -0.003 0.000 0.219 211 A C 1.130 178.715 177.584 0.001 0.000 1.158 211 A CA 0.947 52.744 52.037 -0.399 0.000 0.661 211 A CB -1.177 17.148 19.000 -1.125 0.000 0.801 211 A HN 0.636 nan 8.150 nan 0.000 0.452 212 E N -0.058 120.084 120.200 -0.098 0.000 2.493 212 E HA 0.368 4.716 4.350 -0.003 0.000 0.255 212 E C -0.495 176.073 176.600 -0.054 0.000 0.999 212 E CA 0.438 56.776 56.400 -0.102 0.000 0.934 212 E CB -0.025 29.570 29.700 -0.175 0.000 0.940 212 E HN 0.415 nan 8.360 nan 0.000 0.473 213 I N 3.129 123.660 120.570 -0.065 0.000 2.882 213 I HA 0.305 4.473 4.170 -0.003 0.000 0.298 213 I C -1.437 174.616 176.117 -0.107 0.000 1.462 213 I CA -0.416 60.823 61.300 -0.101 0.000 1.000 213 I CB 2.337 40.148 38.000 -0.316 0.000 1.340 213 I HN 0.503 nan 8.210 nan 0.000 0.462 214 T N 6.726 121.218 114.554 -0.103 0.000 2.847 214 T HA 0.552 4.900 4.350 -0.003 0.000 0.291 214 T C -0.801 173.845 174.700 -0.091 0.000 0.998 214 T CA -0.384 61.665 62.100 -0.084 0.000 0.967 214 T CB 1.053 69.882 68.868 -0.065 0.000 0.954 214 T HN 0.258 nan 8.240 nan 0.000 0.441 215 L N 3.006 124.173 121.223 -0.092 0.000 2.305 215 L HA 0.720 5.058 4.340 -0.003 0.000 0.284 215 L C 0.278 177.097 176.870 -0.084 0.000 1.013 215 L CA -0.653 54.119 54.840 -0.113 0.000 0.819 215 L CB 1.826 43.813 42.059 -0.119 0.000 1.227 215 L HN 0.574 nan 8.230 nan 0.000 0.417 216 T N 1.522 116.016 114.554 -0.099 0.000 2.893 216 T HA 0.515 4.864 4.350 -0.003 0.000 0.293 216 T C -1.578 173.104 174.700 -0.030 0.000 1.027 216 T CA -0.303 61.785 62.100 -0.020 0.000 0.988 216 T CB 0.939 69.801 68.868 -0.009 0.000 1.043 216 T HN 0.410 nan 8.240 nan 0.000 0.461 217 W N 2.632 123.999 121.300 0.113 0.000 2.496 217 W HA 0.630 5.288 4.660 -0.003 0.000 0.327 217 W C 0.289 176.901 176.519 0.155 0.000 1.086 217 W CA -0.556 56.889 57.345 0.167 0.000 1.222 217 W CB 1.563 31.109 29.460 0.144 0.000 1.304 217 W HN 0.525 nan 8.180 nan 0.000 0.547 218 Q N 2.438 122.552 119.800 0.523 0.000 2.397 218 Q HA 0.480 4.818 4.340 -0.003 0.000 0.275 218 Q C -0.949 175.205 176.000 0.258 0.000 1.090 218 Q CA -1.323 54.656 55.803 0.294 0.000 0.809 218 Q CB 3.191 32.033 28.738 0.173 0.000 1.362 218 Q HN 0.407 nan 8.270 nan 0.000 0.431 219 R N 1.723 122.244 120.500 0.035 0.000 2.439 219 R HA 0.186 4.524 4.340 -0.003 0.000 0.310 219 R C -1.072 175.141 176.300 -0.145 0.000 0.955 219 R CA -0.184 55.749 56.100 -0.277 0.000 0.853 219 R CB 0.702 30.727 30.300 -0.458 0.000 1.171 219 R HN 0.633 nan 8.270 nan 0.000 0.449 220 D N 3.613 123.935 120.400 -0.130 0.000 2.708 220 D HA -0.183 4.456 4.640 -0.003 0.000 0.236 220 D C 0.723 177.016 176.300 -0.013 0.000 1.146 220 D CA 1.947 55.913 54.000 -0.056 0.000 0.662 220 D CB -1.091 39.669 40.800 -0.066 0.000 1.059 220 D HN 1.077 nan 8.370 nan 0.000 0.428 221 G N -0.806 108.009 108.800 0.024 0.000 2.155 221 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.257 221 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.257 221 G C -0.040 174.855 174.900 -0.008 0.000 0.983 221 G CA 0.552 45.668 45.100 0.027 0.000 0.676 221 G HN 0.448 nan 8.290 nan 0.000 0.528 222 E N 1.137 121.334 120.200 -0.005 0.000 2.151 222 E HA 0.281 4.629 4.350 -0.003 0.000 0.275 222 E C -0.564 176.044 176.600 0.013 0.000 0.936 222 E CA -0.798 55.597 56.400 -0.008 0.000 0.777 222 E CB 1.061 30.755 29.700 -0.009 0.000 1.108 222 E HN 0.225 nan 8.360 nan 0.000 0.401 223 D N 2.708 123.107 120.400 -0.001 0.000 2.531 223 D HA -0.052 4.586 4.640 -0.003 0.000 0.239 223 D C -0.153 176.185 176.300 0.063 0.000 1.144 223 D CA 0.862 54.875 54.000 0.022 0.000 0.869 223 D CB 0.563 41.362 40.800 -0.002 0.000 1.160 223 D HN 0.107 nan 8.370 nan 0.000 0.484 224 Q N 1.124 120.999 119.800 0.124 0.000 2.327 224 Q HA 0.243 4.581 4.340 -0.003 0.000 0.270 224 Q C 0.237 176.327 176.000 0.150 0.000 1.022 224 Q CA -0.273 55.617 55.803 0.145 0.000 0.773 224 Q CB 1.684 30.556 28.738 0.224 0.000 1.251 224 Q HN 0.519 nan 8.270 nan 0.000 0.457 225 T N -1.289 113.323 114.554 0.095 0.000 3.170 225 T HA 0.107 4.455 4.350 -0.003 0.000 0.288 225 T C 0.888 175.619 174.700 0.051 0.000 0.992 225 T CA -0.195 61.953 62.100 0.081 0.000 0.909 225 T CB 0.505 69.406 68.868 0.055 0.000 1.133 225 T HN 0.169 nan 8.240 nan 0.000 0.530 226 Q N 1.484 121.312 119.800 0.046 0.000 2.376 226 Q HA 0.195 4.533 4.340 -0.003 0.000 0.206 226 Q C 1.105 177.108 176.000 0.005 0.000 0.921 226 Q CA 0.932 56.750 55.803 0.025 0.000 0.911 226 Q CB 0.185 28.939 28.738 0.026 0.000 1.032 226 Q HN 0.458 nan 8.270 nan 0.000 0.510 227 D N -0.371 120.024 120.400 -0.009 0.000 2.571 227 D HA 0.071 4.709 4.640 -0.003 0.000 0.239 227 D C -0.616 175.633 176.300 -0.084 0.000 1.267 227 D CA 0.097 54.065 54.000 -0.054 0.000 0.823 227 D CB 0.252 41.004 40.800 -0.080 0.000 1.056 227 D HN 0.187 nan 8.370 nan 0.000 0.494 228 T N -2.056 112.479 114.554 -0.032 0.000 2.902 228 T HA 0.583 4.932 4.350 -0.003 0.000 0.280 228 T C 0.017 174.734 174.700 0.028 0.000 0.992 228 T CA -0.800 61.299 62.100 -0.003 0.000 1.015 228 T CB 2.511 71.432 68.868 0.088 0.000 1.044 228 T HN 0.049 nan 8.240 nan 0.000 0.520 229 E N 0.266 120.513 120.200 0.080 0.000 2.304 229 E HA 0.505 4.854 4.350 -0.003 0.000 0.277 229 E C -2.199 174.430 176.600 0.049 0.000 0.898 229 E CA -0.859 55.588 56.400 0.079 0.000 0.764 229 E CB 1.924 31.718 29.700 0.158 0.000 1.216 229 E HN 0.538 nan 8.360 nan 0.000 0.419 230 L N 5.661 126.820 121.223 -0.107 0.000 2.376 230 L HA 0.434 4.772 4.340 -0.003 0.000 0.275 230 L C -0.956 175.657 176.870 -0.429 0.000 0.987 230 L CA -0.738 53.958 54.840 -0.240 0.000 0.828 230 L CB 1.642 43.634 42.059 -0.112 0.000 1.249 230 L HN 0.413 nan 8.230 nan 0.000 0.409 231 V N 1.221 120.649 119.914 -0.810 0.000 2.904 231 V HA 0.517 4.635 4.120 -0.003 0.000 0.305 231 V C 0.307 176.158 176.094 -0.404 0.000 1.067 231 V CA -0.833 61.049 62.300 -0.696 0.000 1.044 231 V CB 1.265 32.468 31.823 -1.034 0.000 1.050 231 V HN 0.886 nan 8.190 nan 0.000 0.475 232 E N 1.258 121.305 120.200 -0.255 0.000 2.376 232 E HA 0.141 4.489 4.350 -0.003 0.000 0.266 232 E C -0.109 176.430 176.600 -0.100 0.000 1.009 232 E CA -0.280 56.033 56.400 -0.144 0.000 0.902 232 E CB 0.577 30.220 29.700 -0.096 0.000 0.972 232 E HN 0.889 nan 8.360 nan 0.000 0.439 233 T N 5.269 119.799 114.554 -0.040 0.000 2.908 233 T HA 0.023 4.372 4.350 -0.003 0.000 0.301 233 T C 0.118 174.883 174.700 0.109 0.000 1.019 233 T CA 0.316 62.457 62.100 0.069 0.000 1.152 233 T CB 0.102 69.020 68.868 0.084 0.000 0.966 233 T HN 0.450 nan 8.240 nan 0.000 0.540 234 R N 2.885 123.495 120.500 0.184 0.000 2.807 234 R HA 0.628 4.966 4.340 -0.003 0.000 0.276 234 R C -3.283 173.155 176.300 0.230 0.000 0.979 234 R CA -2.563 53.646 56.100 0.182 0.000 0.928 234 R CB 1.242 31.615 30.300 0.122 0.000 1.191 234 R HN 0.254 nan 8.270 nan 0.000 0.471 235 P HA 0.137 nan 4.420 nan 0.000 0.279 235 P C -0.213 176.995 177.300 -0.153 0.000 1.239 235 P CA -0.303 62.692 63.100 -0.175 0.000 0.789 235 P CB 1.608 33.233 31.700 -0.125 0.000 0.933 236 A N 2.647 125.315 122.820 -0.254 0.000 2.072 236 A HA 0.366 4.684 4.320 -0.003 0.000 0.216 236 A C 1.611 179.120 177.584 -0.125 0.000 1.156 236 A CA 1.280 53.234 52.037 -0.138 0.000 0.701 236 A CB -1.133 17.785 19.000 -0.137 0.000 0.816 236 A HN 0.679 nan 8.150 nan 0.000 0.458 237 G N 0.096 108.790 108.800 -0.176 0.000 2.218 237 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.216 237 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.216 237 G C 0.287 175.115 174.900 -0.119 0.000 0.994 237 G CA 0.697 45.722 45.100 -0.124 0.000 0.637 237 G HN 0.797 nan 8.290 nan 0.000 0.505 238 D N -0.084 120.233 120.400 -0.139 0.000 2.424 238 D HA 0.450 5.088 4.640 -0.003 0.000 0.220 238 D C 1.619 177.843 176.300 -0.126 0.000 1.150 238 D CA 0.329 54.264 54.000 -0.108 0.000 0.831 238 D CB -0.271 40.480 40.800 -0.082 0.000 0.981 238 D HN 1.555 nan 8.370 nan 0.000 0.500 239 G N 0.040 108.732 108.800 -0.181 0.000 2.176 239 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.253 239 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.253 239 G C 0.446 175.239 174.900 -0.179 0.000 0.979 239 G CA 0.511 45.512 45.100 -0.165 0.000 0.641 239 G HN 0.832 nan 8.290 nan 0.000 0.530 240 T N -1.925 112.460 114.554 -0.281 0.000 2.938 240 T HA 0.839 5.188 4.350 -0.003 0.000 0.285 240 T C -0.314 173.997 174.700 -0.648 0.000 1.028 240 T CA -0.911 61.054 62.100 -0.226 0.000 1.005 240 T CB 2.423 71.230 68.868 -0.101 0.000 1.157 240 T HN 0.422 nan 8.240 nan 0.000 0.550 241 F N -0.401 119.288 119.950 -0.434 0.000 2.631 241 F HA 0.649 5.174 4.527 -0.003 0.000 0.328 241 F C 0.257 175.527 175.800 -0.884 0.000 1.067 241 F CA -0.968 56.664 58.000 -0.613 0.000 0.969 241 F CB 2.467 41.089 39.000 -0.631 0.000 1.332 241 F HN 0.564 nan 8.300 nan 0.000 0.490 242 Q N 1.098 120.822 119.800 -0.127 0.000 2.421 242 Q HA 0.629 4.967 4.340 -0.003 0.000 0.280 242 Q C -1.447 174.817 176.000 0.440 0.000 1.085 242 Q CA -1.258 54.695 55.803 0.251 0.000 0.807 242 Q CB 3.836 32.748 28.738 0.290 0.000 1.405 242 Q HN 0.544 nan 8.270 nan 0.000 0.419 243 K N 1.386 122.109 120.400 0.538 0.000 2.597 243 K HA 0.494 4.813 4.320 -0.003 0.000 0.282 243 K C -2.020 174.683 176.600 0.172 0.000 0.975 243 K CA -0.611 55.823 56.287 0.245 0.000 0.867 243 K CB 1.889 34.525 32.500 0.228 0.000 1.465 243 K HN 0.746 nan 8.250 nan 0.000 0.417 244 W N 0.738 121.929 121.300 -0.182 0.000 3.118 244 W HA 0.812 5.471 4.660 -0.002 0.000 0.328 244 W C -1.975 174.407 176.519 -0.228 0.000 1.239 244 W CA -1.049 56.048 57.345 -0.414 0.000 1.176 244 W CB 1.307 30.066 29.460 -1.168 0.000 1.433 244 W HN 0.688 nan 8.180 nan 0.000 0.562 245 A N 1.402 124.409 122.820 0.311 0.000 2.393 245 A HA 0.891 5.209 4.320 -0.003 0.000 0.306 245 A C -1.327 176.681 177.584 0.708 0.000 1.050 245 A CA -0.494 51.782 52.037 0.397 0.000 0.724 245 A CB 1.383 20.523 19.000 0.233 0.000 1.248 245 A HN 1.305 nan 8.150 nan 0.000 0.424 246 A N 0.840 124.002 122.820 0.571 0.000 2.413 246 A HA 0.868 5.186 4.320 -0.003 0.000 0.307 246 A C -1.083 176.391 177.584 -0.184 0.000 1.087 246 A CA -0.648 51.515 52.037 0.211 0.000 0.750 246 A CB 1.705 20.750 19.000 0.075 0.000 1.296 246 A HN 2.068 nan 8.150 nan 0.000 0.423 247 V N 1.714 121.239 119.914 -0.648 0.000 2.841 247 V HA 0.608 4.727 4.120 -0.003 0.000 0.310 247 V C -1.147 174.579 176.094 -0.613 0.000 1.090 247 V CA -0.483 61.381 62.300 -0.727 0.000 0.930 247 V CB 2.120 33.227 31.823 -1.194 0.000 1.014 247 V HN 0.808 nan 8.190 nan 0.000 0.425 248 V N 7.066 126.719 119.914 -0.434 0.000 2.383 248 V HA 0.554 4.672 4.120 -0.003 0.000 0.275 248 V C -0.078 175.766 176.094 -0.417 0.000 1.036 248 V CA -0.174 61.898 62.300 -0.380 0.000 0.889 248 V CB 1.436 33.109 31.823 -0.251 0.000 0.985 248 V HN 0.683 nan 8.190 nan 0.000 0.459 249 V N 6.693 126.329 119.914 -0.464 0.000 2.960 249 V HA 0.502 4.621 4.120 -0.003 0.000 0.315 249 V C -2.496 173.476 176.094 -0.203 0.000 1.087 249 V CA -2.450 59.588 62.300 -0.437 0.000 0.982 249 V CB 2.315 33.707 31.823 -0.718 0.000 1.039 249 V HN 0.673 nan 8.190 nan 0.000 0.437 250 P HA 0.171 nan 4.420 nan 0.000 0.271 250 P C -0.352 176.952 177.300 0.007 0.000 1.216 250 P CA 0.053 63.153 63.100 -0.001 0.000 0.771 250 P CB 0.368 32.108 31.700 0.067 0.000 0.864 251 S N 2.293 117.997 115.700 0.007 0.000 2.546 251 S HA 0.318 4.786 4.470 -0.003 0.000 0.290 251 S C 1.584 176.222 174.600 0.062 0.000 1.290 251 S CA 1.221 59.440 58.200 0.032 0.000 1.069 251 S CB -0.590 62.634 63.200 0.040 0.000 0.846 251 S HN 0.895 nan 8.310 nan 0.000 0.495 252 G N 2.976 111.822 108.800 0.076 0.000 2.194 252 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.236 252 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.236 252 G C 0.375 175.339 174.900 0.106 0.000 0.987 252 G CA 0.181 45.332 45.100 0.085 0.000 0.635 252 G HN 0.659 nan 8.290 nan 0.000 0.520 253 Q N -0.323 119.553 119.800 0.128 0.000 2.179 253 Q HA 0.310 4.648 4.340 -0.003 0.000 0.213 253 Q C 1.667 177.838 176.000 0.284 0.000 0.833 253 Q CA 0.159 56.074 55.803 0.187 0.000 0.990 253 Q CB 0.402 29.267 28.738 0.211 0.000 1.132 253 Q HN 0.537 nan 8.270 nan 0.000 0.493 254 E N 1.616 121.943 120.200 0.211 0.000 2.086 254 E HA -0.240 4.109 4.350 -0.003 0.000 0.200 254 E C 1.429 178.256 176.600 0.378 0.000 1.012 254 E CA 1.532 58.070 56.400 0.230 0.000 0.812 254 E CB 0.054 29.869 29.700 0.191 0.000 0.743 254 E HN 0.346 nan 8.360 nan 0.000 0.453 255 Q N -0.258 119.728 119.800 0.310 0.000 2.482 255 Q HA 0.017 4.356 4.340 -0.003 0.000 0.209 255 Q C 1.563 177.691 176.000 0.214 0.000 0.961 255 Q CA 0.255 56.218 55.803 0.267 0.000 0.945 255 Q CB 0.139 28.986 28.738 0.182 0.000 1.012 255 Q HN 0.220 nan 8.270 nan 0.000 0.515 256 R N -0.370 120.249 120.500 0.197 0.000 2.276 256 R HA 0.008 4.347 4.340 -0.003 0.000 0.203 256 R C -0.130 176.125 176.300 -0.074 0.000 1.017 256 R CA 0.451 56.554 56.100 0.006 0.000 1.010 256 R CB 0.251 30.473 30.300 -0.131 0.000 0.900 256 R HN 0.163 nan 8.270 nan 0.000 0.469 257 Y N 0.435 120.845 120.300 0.184 0.000 2.361 257 Y HA 0.228 4.776 4.550 -0.003 0.000 0.332 257 Y C 0.652 176.793 175.900 0.402 0.000 1.101 257 Y CA -0.655 57.618 58.100 0.289 0.000 1.137 257 Y CB 1.767 40.359 38.460 0.220 0.000 1.207 257 Y HN -0.127 nan 8.280 nan 0.000 0.463 258 T N -1.131 113.765 114.554 0.570 0.000 2.893 258 T HA 0.467 4.815 4.350 -0.003 0.000 0.293 258 T C -1.133 173.626 174.700 0.098 0.000 1.027 258 T CA -0.898 61.371 62.100 0.281 0.000 0.988 258 T CB 1.117 70.052 68.868 0.112 0.000 1.043 258 T HN 0.816 nan 8.240 nan 0.000 0.461 259 c N 4.132 122.464 118.600 -0.446 0.000 2.303 259 c HA 0.598 5.166 4.570 -0.003 0.000 0.326 259 c C -0.285 173.501 174.090 -0.507 0.000 1.285 259 c CA -0.391 55.445 56.329 -0.821 0.000 1.675 259 c CB -0.843 40.927 42.510 -1.234 0.000 2.289 259 c HN 1.003 nan 8.230 nan 0.000 0.512 260 H N 4.376 123.268 119.070 -0.297 0.000 2.481 260 H HA 0.500 5.054 4.556 -0.003 0.000 0.333 260 H C -0.761 174.468 175.328 -0.164 0.000 1.066 260 H CA -0.441 55.508 56.048 -0.165 0.000 1.209 260 H CB 1.807 31.511 29.762 -0.097 0.000 1.445 260 H HN 0.526 nan 8.280 nan 0.000 0.488 261 V N 4.267 124.150 119.914 -0.052 0.000 2.378 261 V HA 0.188 4.306 4.120 -0.003 0.000 0.288 261 V C -0.208 175.868 176.094 -0.030 0.000 1.016 261 V CA -0.715 61.543 62.300 -0.070 0.000 0.840 261 V CB 1.586 33.355 31.823 -0.091 0.000 0.994 261 V HN 0.742 nan 8.190 nan 0.000 0.431 262 Q N 3.212 122.993 119.800 -0.032 0.000 2.333 262 Q HA 0.717 5.055 4.340 -0.003 0.000 0.267 262 Q C -1.132 174.873 176.000 0.008 0.000 1.012 262 Q CA -0.644 55.152 55.803 -0.012 0.000 0.824 262 Q CB 2.564 31.286 28.738 -0.027 0.000 1.290 262 Q HN 0.872 nan 8.270 nan 0.000 0.449 263 H N -0.019 118.999 119.070 -0.087 0.000 3.112 263 H HA 0.100 4.655 4.556 -0.003 0.000 0.347 263 H C -0.247 175.059 175.328 -0.037 0.000 1.188 263 H CA -0.272 55.722 56.048 -0.091 0.000 1.240 263 H CB 1.386 31.071 29.762 -0.128 0.000 1.920 263 H HN 0.665 nan 8.280 nan 0.000 0.535 264 E N 2.329 122.258 120.200 -0.451 0.000 2.171 264 E HA -0.141 4.208 4.350 -0.003 0.000 0.197 264 E C 1.737 178.355 176.600 0.030 0.000 0.997 264 E CA 1.374 57.658 56.400 -0.194 0.000 0.810 264 E CB -0.019 29.532 29.700 -0.248 0.000 0.738 264 E HN 0.742 nan 8.360 nan 0.000 0.467 265 G N 0.039 109.004 108.800 0.274 0.000 2.679 265 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.212 265 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.212 265 G C 0.264 175.275 174.900 0.186 0.000 1.137 265 G CA -0.067 45.209 45.100 0.294 0.000 0.787 265 G HN -0.027 nan 8.290 nan 0.000 0.534 266 L N 0.965 122.283 121.223 0.158 0.000 2.264 266 L HA 0.401 4.740 4.340 -0.003 0.000 0.289 266 L C -1.107 175.797 176.870 0.058 0.000 1.044 266 L CA -2.481 52.415 54.840 0.092 0.000 0.807 266 L CB 1.643 43.750 42.059 0.080 0.000 1.192 266 L HN -0.123 nan 8.230 nan 0.000 0.425 267 P HA -0.102 nan 4.420 nan 0.000 0.215 267 P C -0.461 176.853 177.300 0.024 0.000 1.157 267 P CA 1.426 64.546 63.100 0.033 0.000 0.868 267 P CB 0.327 32.045 31.700 0.030 0.000 0.788 268 K N -1.359 119.056 120.400 0.025 0.000 2.426 268 K HA 0.443 4.761 4.320 -0.003 0.000 0.251 268 K C -2.788 173.824 176.600 0.021 0.000 0.941 268 K CA -2.438 53.860 56.287 0.020 0.000 0.808 268 K CB 1.512 34.023 32.500 0.017 0.000 1.265 268 K HN -0.223 nan 8.250 nan 0.000 0.432 269 P HA 0.051 nan 4.420 nan 0.000 0.268 269 P C -0.754 176.553 177.300 0.012 0.000 1.205 269 P CA -0.001 63.112 63.100 0.022 0.000 0.771 269 P CB 0.443 32.165 31.700 0.037 0.000 0.858 270 L N 2.173 123.389 121.223 -0.011 0.000 2.399 270 L HA 0.441 4.779 4.340 -0.003 0.000 0.266 270 L C 0.609 177.411 176.870 -0.113 0.000 1.114 270 L CA -0.077 54.737 54.840 -0.044 0.000 0.804 270 L CB 0.851 42.885 42.059 -0.042 0.000 1.146 270 L HN 0.286 nan 8.230 nan 0.000 0.451 271 T N 3.479 117.938 114.554 -0.159 0.000 2.841 271 T HA 0.624 4.972 4.350 -0.003 0.000 0.285 271 T C -0.462 174.109 174.700 -0.215 0.000 0.991 271 T CA -0.449 61.451 62.100 -0.333 0.000 0.966 271 T CB 1.127 69.812 68.868 -0.306 0.000 0.962 271 T HN 0.263 nan 8.240 nan 0.000 0.438 272 L N 2.922 124.001 121.223 -0.239 0.000 2.346 272 L HA 0.757 5.095 4.340 -0.003 0.000 0.274 272 L C 0.050 176.903 176.870 -0.029 0.000 1.007 272 L CA -1.049 53.729 54.840 -0.103 0.000 0.818 272 L CB 2.056 44.064 42.059 -0.085 0.000 1.284 272 L HN 0.362 nan 8.230 nan 0.000 0.424 273 R N 1.838 122.379 120.500 0.068 0.000 2.604 273 R HA 0.218 4.556 4.340 -0.003 0.000 0.281 273 R C -1.259 175.178 176.300 0.229 0.000 1.020 273 R CA -0.639 55.568 56.100 0.177 0.000 0.899 273 R CB 2.143 32.512 30.300 0.115 0.000 1.205 273 R HN 0.773 nan 8.270 nan 0.000 0.450 274 W N 6.361 127.753 121.300 0.154 0.000 2.343 274 W HA -0.064 4.595 4.660 -0.003 0.000 0.337 274 W C 0.387 176.940 176.519 0.057 0.000 1.320 274 W CA 1.181 58.594 57.345 0.114 0.000 1.290 274 W CB 0.359 29.892 29.460 0.122 0.000 1.206 274 W HN 0.872 nan 8.180 nan 0.000 0.565 275 E N 0.000 119.525 120.200 -1.124 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 55.839 56.400 -0.935 0.000 0.976 275 E CB 0.000 28.924 29.700 -1.293 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440