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 1rzg_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KKPGSSVKVS cKASGGTFSN YAINWVRQAP GQGLEWMGGI DATA SEQUENCE PIFNIAHYAQ RFQGRVSITA DESTSTAYME LRSEDTAVFY cASPYPNDFD DATA SEQUENCE LWGRGTLVTV SPASTKGPSV FPLAPXXXXX XXXTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.191 176.094 0.162 0.000 1.182 2 V CA 0.000 62.388 62.300 0.146 0.000 1.235 2 V CB 0.000 31.889 31.823 0.109 0.000 1.184 3 Q N 4.929 124.815 119.800 0.144 0.000 2.578 3 Q HA 0.739 5.079 4.340 0.001 0.000 0.284 3 Q C -2.215 173.840 176.000 0.091 0.000 0.960 3 Q CA -1.091 54.789 55.803 0.129 0.000 0.809 3 Q CB 2.559 31.358 28.738 0.103 0.000 1.462 3 Q HN 0.575 nan 8.270 nan 0.000 0.392 4 L N 1.753 123.022 121.223 0.076 0.000 2.264 4 L HA 0.604 4.944 4.340 0.001 0.000 0.289 4 L C -0.670 176.207 176.870 0.012 0.000 1.044 4 L CA -1.109 53.737 54.840 0.009 0.000 0.807 4 L CB 1.554 43.597 42.059 -0.027 0.000 1.192 4 L HN 0.431 nan 8.230 nan 0.000 0.425 5 V N 3.714 123.619 119.914 -0.015 0.000 2.398 5 V HA 0.367 4.487 4.120 0.001 0.000 0.286 5 V C -0.069 176.025 176.094 -0.001 0.000 1.026 5 V CA -0.597 61.704 62.300 0.002 0.000 0.868 5 V CB 1.661 33.480 31.823 -0.006 0.000 0.982 5 V HN 0.761 nan 8.190 nan 0.000 0.443 6 Q N 1.824 121.642 119.800 0.030 0.000 2.297 6 Q HA 0.547 4.887 4.340 0.001 0.000 0.268 6 Q C -0.266 175.766 176.000 0.053 0.000 1.045 6 Q CA -0.702 55.134 55.803 0.056 0.000 0.861 6 Q CB 2.217 31.008 28.738 0.090 0.000 1.344 6 Q HN 0.735 nan 8.270 nan 0.000 0.452 7 S N 0.116 115.855 115.700 0.065 0.000 2.580 7 S HA 0.232 4.703 4.470 0.001 0.000 0.266 7 S C 0.311 174.935 174.600 0.041 0.000 1.354 7 S CA -0.307 57.922 58.200 0.048 0.000 1.008 7 S CB 0.381 63.611 63.200 0.049 0.000 0.898 7 S HN 0.680 nan 8.310 nan 0.000 0.555 8 G N -0.124 108.694 108.800 0.029 0.000 2.599 8 G HA2 0.520 4.481 3.960 0.001 0.000 0.264 8 G HA3 0.520 4.481 3.960 0.001 0.000 0.264 8 G C 0.017 174.929 174.900 0.021 0.000 1.200 8 G CA -0.376 44.738 45.100 0.023 0.000 0.896 8 G HN 0.962 nan 8.290 nan 0.000 0.536 9 A N -0.244 122.586 122.820 0.017 0.000 2.547 9 A HA 0.431 4.751 4.320 0.001 0.000 0.233 9 A C 0.381 177.975 177.584 0.018 0.000 1.067 9 A CA 0.566 52.613 52.037 0.017 0.000 0.763 9 A CB 0.129 19.131 19.000 0.004 0.000 1.007 9 A HN 0.653 nan 8.150 nan 0.000 0.506 10 E N -0.008 120.207 120.200 0.026 0.000 2.356 10 E HA 0.500 4.851 4.350 0.001 0.000 0.275 10 E C -1.705 174.928 176.600 0.055 0.000 0.904 10 E CA -0.739 55.678 56.400 0.029 0.000 0.757 10 E CB 2.388 32.093 29.700 0.007 0.000 1.232 10 E HN 0.384 nan 8.360 nan 0.000 0.442 11 V N 3.438 123.397 119.914 0.076 0.000 2.384 11 V HA 0.376 4.496 4.120 0.001 0.000 0.287 11 V C -0.323 175.829 176.094 0.097 0.000 1.020 11 V CA -0.641 61.738 62.300 0.131 0.000 0.850 11 V CB 1.346 33.299 31.823 0.217 0.000 0.987 11 V HN 0.447 nan 8.190 nan 0.000 0.436 12 K N 3.860 124.314 120.400 0.090 0.000 2.324 12 K HA 0.531 4.852 4.320 0.001 0.000 0.253 12 K C -0.575 176.054 176.600 0.048 0.000 0.932 12 K CA -0.796 55.520 56.287 0.050 0.000 0.799 12 K CB 2.631 35.146 32.500 0.026 0.000 1.154 12 K HN 0.539 nan 8.250 nan 0.000 0.425 13 K N 2.642 123.054 120.400 0.020 0.000 2.298 13 K HA 0.227 4.547 4.320 0.001 0.000 0.280 13 K C -2.350 174.254 176.600 0.006 0.000 1.032 13 K CA -1.689 54.600 56.287 0.003 0.000 0.958 13 K CB 0.295 32.786 32.500 -0.015 0.000 0.978 13 K HN 0.196 nan 8.250 nan 0.000 0.472 14 P HA -0.199 nan 4.420 nan 0.000 0.265 14 P C 0.727 178.030 177.300 0.004 0.000 1.167 14 P CA 1.315 64.421 63.100 0.010 0.000 0.760 14 P CB 0.365 32.066 31.700 0.002 0.000 0.783 15 G N 1.243 110.048 108.800 0.008 0.000 2.328 15 G HA2 -0.291 3.669 3.960 0.001 0.000 0.256 15 G HA3 -0.291 3.669 3.960 0.001 0.000 0.256 15 G C 0.629 175.526 174.900 -0.004 0.000 1.014 15 G CA 0.568 45.669 45.100 0.002 0.000 0.620 15 G HN 0.831 nan 8.290 nan 0.000 0.530 16 S N -0.520 115.177 115.700 -0.005 0.000 2.633 16 S HA 0.671 5.142 4.470 0.001 0.000 0.257 16 S C 0.349 174.937 174.600 -0.021 0.000 1.265 16 S CA 0.791 58.983 58.200 -0.014 0.000 0.980 16 S CB 1.704 64.896 63.200 -0.013 0.000 1.017 16 S HN 1.536 nan 8.310 nan 0.000 0.577 17 S N -1.294 114.385 115.700 -0.036 0.000 2.542 17 S HA 0.678 5.149 4.470 0.001 0.000 0.293 17 S C -1.330 173.223 174.600 -0.079 0.000 1.089 17 S CA -0.646 57.520 58.200 -0.056 0.000 0.961 17 S CB 1.420 64.585 63.200 -0.058 0.000 1.062 17 S HN 1.081 nan 8.310 nan 0.000 0.483 18 V N 3.912 123.753 119.914 -0.122 0.000 2.789 18 V HA 0.713 4.834 4.120 0.001 0.000 0.311 18 V C -1.221 174.745 176.094 -0.214 0.000 1.073 18 V CA -0.692 61.514 62.300 -0.156 0.000 0.921 18 V CB 1.965 33.678 31.823 -0.183 0.000 1.009 18 V HN 0.943 nan 8.190 nan 0.000 0.426 19 K N 5.125 125.417 120.400 -0.179 0.000 2.483 19 K HA 0.695 5.015 4.320 0.001 0.000 0.256 19 K C -1.440 175.073 176.600 -0.146 0.000 0.961 19 K CA -0.506 55.673 56.287 -0.181 0.000 0.873 19 K CB 1.758 34.184 32.500 -0.124 0.000 1.107 19 K HN 0.583 nan 8.250 nan 0.000 0.432 20 V N 2.930 122.683 119.914 -0.269 0.000 2.567 20 V HA 0.353 4.473 4.120 0.001 0.000 0.289 20 V C 0.101 176.190 176.094 -0.009 0.000 1.049 20 V CA -0.639 61.546 62.300 -0.191 0.000 0.969 20 V CB 1.381 32.977 31.823 -0.378 0.000 0.995 20 V HN 0.917 nan 8.190 nan 0.000 0.471 21 S N 2.594 118.370 115.700 0.128 0.000 2.568 21 S HA 0.691 5.161 4.470 0.001 0.000 0.302 21 S C -0.726 173.957 174.600 0.139 0.000 1.082 21 S CA -0.728 57.499 58.200 0.046 0.000 1.009 21 S CB 1.744 64.938 63.200 -0.010 0.000 1.069 21 S HN 0.971 nan 8.310 nan 0.000 0.500 22 c N 2.891 121.485 118.600 -0.009 0.000 2.620 22 c HA 0.617 5.188 4.570 0.001 0.000 0.356 22 c C -0.671 173.328 174.090 -0.151 0.000 1.082 22 c CA -0.530 55.762 56.329 -0.061 0.000 1.293 22 c CB 0.043 42.445 42.510 -0.180 0.000 1.836 22 c HN 1.100 nan 8.230 nan 0.000 0.453 23 K N 4.325 124.641 120.400 -0.139 0.000 2.211 23 K HA 0.696 5.016 4.320 0.001 0.000 0.275 23 K C -0.091 176.402 176.600 -0.177 0.000 1.024 23 K CA -0.132 56.051 56.287 -0.174 0.000 0.887 23 K CB 1.211 33.628 32.500 -0.139 0.000 1.084 23 K HN 0.814 nan 8.250 nan 0.000 0.463 24 A N 3.822 126.486 122.820 -0.260 0.000 2.880 24 A HA 0.144 4.464 4.320 0.001 0.000 0.328 24 A C 0.965 178.403 177.584 -0.243 0.000 1.440 24 A CA -0.408 51.411 52.037 -0.363 0.000 1.068 24 A CB 0.430 18.913 19.000 -0.863 0.000 1.163 24 A HN 0.927 nan 8.150 nan 0.000 0.510 25 S N 2.688 118.323 115.700 -0.109 0.000 2.563 25 S HA -0.047 4.423 4.470 0.001 0.000 0.236 25 S C 1.501 176.099 174.600 -0.004 0.000 1.085 25 S CA 1.801 59.968 58.200 -0.056 0.000 1.341 25 S CB -0.706 62.488 63.200 -0.011 0.000 1.186 25 S HN 1.125 nan 8.310 nan 0.000 0.408 26 G N -0.732 108.106 108.800 0.064 0.000 2.527 26 G HA2 0.437 4.397 3.960 0.001 0.000 0.279 26 G HA3 0.437 4.397 3.960 0.001 0.000 0.279 26 G C 0.761 175.765 174.900 0.172 0.000 1.374 26 G CA 0.024 45.179 45.100 0.093 0.000 1.053 26 G HN 1.578 nan 8.290 nan 0.000 0.539 27 G N -1.780 107.092 108.800 0.121 0.000 2.682 27 G HA2 0.185 4.145 3.960 0.001 0.000 0.256 27 G HA3 0.185 4.145 3.960 0.001 0.000 0.256 27 G C 0.346 175.360 174.900 0.190 0.000 1.333 27 G CA 0.975 46.146 45.100 0.118 0.000 0.904 27 G HN 2.099 nan 8.290 nan 0.000 0.569 28 T N -3.052 111.626 114.554 0.207 0.000 2.786 28 T HA 0.544 4.894 4.350 0.001 0.000 0.283 28 T C 1.035 175.973 174.700 0.397 0.000 0.992 28 T CA 0.320 62.556 62.100 0.227 0.000 0.954 28 T CB 1.279 70.228 68.868 0.136 0.000 0.934 28 T HN 1.130 nan 8.240 nan 0.000 0.440 29 F N 3.721 123.761 119.950 0.149 0.000 2.176 29 F HA -0.186 4.341 4.527 0.001 0.000 0.301 29 F C 2.549 178.460 175.800 0.185 0.000 1.071 29 F CA 2.089 60.150 58.000 0.103 0.000 1.289 29 F CB -0.652 38.339 39.000 -0.016 0.000 1.028 29 F HN 0.816 nan 8.300 nan 0.000 0.494 30 S N -0.558 115.279 115.700 0.229 0.000 2.402 30 S HA -0.165 4.305 4.470 0.001 0.000 0.229 30 S C 1.786 176.474 174.600 0.147 0.000 1.021 30 S CA 1.134 59.428 58.200 0.155 0.000 0.974 30 S CB -0.639 62.660 63.200 0.165 0.000 0.800 30 S HN 0.424 nan 8.310 nan 0.000 0.484 31 N N 0.745 119.525 118.700 0.133 0.000 2.459 31 N HA 0.091 4.831 4.740 0.001 0.000 0.181 31 N C -0.058 175.420 175.510 -0.053 0.000 1.046 31 N CA 0.535 53.592 53.050 0.013 0.000 0.904 31 N CB -0.318 38.121 38.487 -0.080 0.000 0.964 31 N HN 0.492 nan 8.380 nan 0.000 0.444 32 Y N 0.313 120.564 120.300 -0.082 0.000 2.260 32 Y HA 0.382 4.933 4.550 0.000 0.000 0.339 32 Y C 0.679 176.508 175.900 -0.118 0.000 1.317 32 Y CA -0.711 57.320 58.100 -0.114 0.000 1.514 32 Y CB 0.707 39.082 38.460 -0.141 0.000 1.382 32 Y HN -0.105 nan 8.280 nan 0.000 0.581 33 A N 1.781 124.660 122.820 0.099 0.000 2.872 33 A HA 0.395 4.715 4.320 0.001 0.000 0.305 33 A C -1.478 176.117 177.584 0.018 0.000 1.171 33 A CA -0.562 51.502 52.037 0.046 0.000 0.782 33 A CB -0.321 18.721 19.000 0.069 0.000 1.329 33 A HN 0.465 nan 8.150 nan 0.000 0.432 34 I N 2.703 123.231 120.570 -0.070 0.000 2.483 34 I HA 0.091 4.262 4.170 0.001 0.000 0.291 34 I C 0.049 176.008 176.117 -0.263 0.000 1.112 34 I CA 0.350 61.527 61.300 -0.205 0.000 1.350 34 I CB -0.820 37.047 38.000 -0.220 0.000 1.419 34 I HN 0.509 nan 8.210 nan 0.000 0.523 35 N N 5.528 123.985 118.700 -0.405 0.000 2.443 35 N HA 0.398 5.139 4.740 0.001 0.000 0.293 35 N C -1.238 173.830 175.510 -0.737 0.000 1.159 35 N CA -0.439 52.380 53.050 -0.386 0.000 0.904 35 N CB 1.932 40.255 38.487 -0.275 0.000 1.214 35 N HN 0.376 nan 8.380 nan 0.000 0.513 36 W N 0.686 121.781 121.300 -0.343 0.000 2.532 36 W HA 0.480 5.140 4.660 0.001 0.000 0.321 36 W C -0.704 175.668 176.519 -0.246 0.000 1.037 36 W CA -0.605 56.583 57.345 -0.261 0.000 1.220 36 W CB 1.295 30.626 29.460 -0.215 0.000 1.361 36 W HN -0.020 nan 8.180 nan 0.000 0.468 37 V N 4.698 124.664 119.914 0.087 0.000 2.483 37 V HA 0.524 4.644 4.120 0.001 0.000 0.297 37 V C 0.011 176.245 176.094 0.233 0.000 1.027 37 V CA -1.265 61.131 62.300 0.159 0.000 0.855 37 V CB 1.207 33.143 31.823 0.188 0.000 0.995 37 V HN 0.582 nan 8.190 nan 0.000 0.424 38 R N 3.666 124.206 120.500 0.066 0.000 2.643 38 R HA 0.804 5.144 4.340 0.001 0.000 0.272 38 R C -0.762 175.525 176.300 -0.021 0.000 0.995 38 R CA -0.802 55.187 56.100 -0.185 0.000 1.032 38 R CB 1.997 31.977 30.300 -0.534 0.000 1.126 38 R HN 0.682 nan 8.270 nan 0.000 0.505 39 Q N 1.900 121.649 119.800 -0.085 0.000 2.374 39 Q HA 0.406 4.746 4.340 0.001 0.000 0.250 39 Q C -1.596 174.385 176.000 -0.033 0.000 0.918 39 Q CA -0.488 55.333 55.803 0.031 0.000 0.778 39 Q CB 2.060 30.901 28.738 0.172 0.000 1.328 39 Q HN 0.874 nan 8.270 nan 0.000 0.445 40 A N 4.506 127.320 122.820 -0.010 0.000 2.332 40 A HA 0.584 4.905 4.320 0.001 0.000 0.258 40 A C -2.335 175.266 177.584 0.029 0.000 1.087 40 A CA -1.234 50.805 52.037 0.004 0.000 0.802 40 A CB -0.070 18.953 19.000 0.038 0.000 1.042 40 A HN 0.595 nan 8.150 nan 0.000 0.489 41 P HA 0.203 nan 4.420 nan 0.000 0.260 41 P C 0.902 178.229 177.300 0.046 0.000 1.185 41 P CA 2.092 65.216 63.100 0.039 0.000 0.763 41 P CB 0.342 32.069 31.700 0.045 0.000 0.776 42 G N 1.438 110.264 108.800 0.043 0.000 2.162 42 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 42 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 42 G C 0.159 175.086 174.900 0.044 0.000 0.976 42 G CA -0.219 44.907 45.100 0.043 0.000 0.655 42 G HN 0.497 nan 8.290 nan 0.000 0.533 43 Q N -0.313 119.516 119.800 0.049 0.000 2.333 43 Q HA 0.694 5.035 4.340 0.001 0.000 0.266 43 Q C 0.905 176.941 176.000 0.059 0.000 1.053 43 Q CA 0.006 55.842 55.803 0.055 0.000 0.890 43 Q CB 1.079 29.854 28.738 0.061 0.000 1.337 43 Q HN 0.446 nan 8.270 nan 0.000 0.474 44 G N -0.274 108.566 108.800 0.067 0.000 2.525 44 G HA2 0.520 4.480 3.960 0.001 0.000 0.287 44 G HA3 0.520 4.480 3.960 0.001 0.000 0.287 44 G C -0.521 174.439 174.900 0.101 0.000 1.350 44 G CA -0.670 44.474 45.100 0.073 0.000 1.039 44 G HN 0.353 nan 8.290 nan 0.000 0.513 45 L N 0.121 121.416 121.223 0.119 0.000 2.331 45 L HA 0.372 4.712 4.340 0.001 0.000 0.278 45 L C 0.277 177.272 176.870 0.208 0.000 1.106 45 L CA -0.089 54.856 54.840 0.175 0.000 0.824 45 L CB 1.208 43.389 42.059 0.203 0.000 1.142 45 L HN 0.584 nan 8.230 nan 0.000 0.443 46 E N 3.228 123.564 120.200 0.225 0.000 2.216 46 E HA 0.120 4.471 4.350 0.001 0.000 0.260 46 E C -1.393 175.392 176.600 0.309 0.000 0.880 46 E CA -0.815 55.744 56.400 0.266 0.000 0.765 46 E CB 1.095 30.943 29.700 0.247 0.000 1.174 46 E HN 0.479 nan 8.360 nan 0.000 0.417 47 W N 6.360 127.764 121.300 0.173 0.000 2.251 47 W HA 0.102 4.762 4.660 -0.000 0.000 0.327 47 W C 0.219 176.839 176.519 0.168 0.000 1.361 47 W CA 0.263 57.700 57.345 0.153 0.000 1.234 47 W CB 0.692 30.255 29.460 0.171 0.000 1.212 47 W HN 0.725 nan 8.180 nan 0.000 0.557 48 M N 4.432 123.758 119.600 -0.458 0.000 2.653 48 M HA 0.331 4.812 4.480 0.001 0.000 0.259 48 M C 0.950 176.712 176.300 -0.896 0.000 1.244 48 M CA 0.997 56.010 55.300 -0.479 0.000 1.163 48 M CB 0.346 32.702 32.600 -0.407 0.000 1.309 48 M HN 0.594 nan 8.290 nan 0.000 0.509 49 G N -0.748 107.062 108.800 -1.648 0.000 2.341 49 G HA2 0.440 4.400 3.960 0.001 0.000 0.293 49 G HA3 0.440 4.400 3.960 0.001 0.000 0.293 49 G C -1.527 172.977 174.900 -0.660 0.000 1.298 49 G CA -0.434 43.757 45.100 -1.516 0.000 0.868 49 G HN 0.384 nan 8.290 nan 0.000 0.540 50 G N -1.424 107.254 108.800 -0.203 0.000 2.623 50 G HA2 0.799 4.759 3.960 0.001 0.000 0.290 50 G HA3 0.799 4.759 3.960 0.001 0.000 0.290 50 G C -0.861 174.049 174.900 0.016 0.000 1.437 50 G CA 0.333 45.461 45.100 0.046 0.000 0.798 50 G HN 1.475 nan 8.290 nan 0.000 0.488 51 I N -0.941 119.645 120.570 0.027 0.000 4.031 51 I HA 0.753 4.923 4.170 0.001 0.000 0.263 51 I C -2.788 173.321 176.117 -0.013 0.000 1.059 51 I CA -2.147 59.155 61.300 0.003 0.000 1.413 51 I CB 2.528 40.525 38.000 -0.005 0.000 1.218 51 I HN 0.403 nan 8.210 nan 0.000 0.398 52 P HA 0.555 nan 4.420 nan 0.000 0.324 52 P C -0.624 176.653 177.300 -0.040 0.000 1.409 52 P CA -0.133 62.784 63.100 -0.306 0.000 1.240 52 P CB 2.727 33.742 31.700 -1.140 0.000 1.872 53 I N -1.309 119.265 120.570 0.006 0.000 4.724 53 I HA -0.372 3.798 4.170 0.001 0.000 0.043 53 I C 1.600 177.666 176.117 -0.086 0.000 0.628 53 I CA 1.835 63.108 61.300 -0.046 0.000 0.705 53 I CB -2.411 35.504 38.000 -0.142 0.000 0.661 53 I HN 0.358 nan 8.210 nan 0.000 0.155 54 F N 1.601 121.552 119.950 0.000 0.000 2.216 54 F HA -0.037 4.490 4.527 0.000 0.000 0.300 54 F C 1.596 177.396 175.800 0.000 0.000 1.085 54 F CA 1.938 59.940 58.000 0.002 0.000 1.326 54 F CB -0.379 38.619 39.000 -0.003 0.000 1.027 54 F HN 0.392 nan 8.300 nan 0.000 0.497 55 N N 0.124 118.924 118.700 0.167 0.000 2.754 55 N HA -0.212 4.528 4.740 0.001 0.000 0.248 55 N C -0.675 174.883 175.510 0.080 0.000 1.093 55 N CA -0.140 52.967 53.050 0.095 0.000 0.699 55 N CB -1.408 37.126 38.487 0.079 0.000 1.016 55 N HN 0.177 nan 8.380 nan 0.000 0.552 56 I N 1.078 121.693 120.570 0.075 0.000 2.337 56 I HA 0.389 4.559 4.170 0.001 0.000 0.291 56 I C 0.795 176.880 176.117 -0.053 0.000 1.046 56 I CA -0.228 61.072 61.300 -0.000 0.000 1.324 56 I CB 0.922 38.909 38.000 -0.021 0.000 1.409 56 I HN 0.125 nan 8.210 nan 0.000 0.494 57 A N 6.939 129.706 122.820 -0.088 0.000 2.311 57 A HA 0.749 5.070 4.320 0.001 0.000 0.334 57 A C -0.791 176.655 177.584 -0.230 0.000 1.139 57 A CA -0.452 51.509 52.037 -0.128 0.000 0.830 57 A CB 0.970 19.925 19.000 -0.075 0.000 1.234 57 A HN 0.702 nan 8.150 nan 0.000 0.483 58 H N -0.447 118.586 119.070 -0.061 0.000 2.771 58 H HA 0.500 5.056 4.556 0.000 0.000 0.361 58 H C -1.777 173.511 175.328 -0.067 0.000 1.108 58 H CA 0.027 56.168 56.048 0.155 0.000 1.201 58 H CB 1.595 31.579 29.762 0.369 0.000 1.681 58 H HN 0.646 nan 8.280 nan 0.000 0.534 59 Y N -0.195 120.292 120.300 0.312 0.000 2.570 59 Y HA 0.538 5.089 4.550 0.001 0.000 0.345 59 Y C 0.210 176.244 175.900 0.224 0.000 1.014 59 Y CA -1.004 57.148 58.100 0.086 0.000 1.063 59 Y CB 1.639 40.142 38.460 0.071 0.000 1.272 59 Y HN 0.673 nan 8.280 nan 0.000 0.477 60 A N 1.304 124.289 122.820 0.276 0.000 2.328 60 A HA 0.293 4.613 4.320 0.001 0.000 0.284 60 A C 1.165 178.947 177.584 0.330 0.000 1.160 60 A CA -0.500 51.783 52.037 0.410 0.000 0.818 60 A CB 0.908 20.153 19.000 0.408 0.000 1.087 60 A HN 0.908 nan 8.150 nan 0.000 0.504 61 Q N 2.260 122.220 119.800 0.268 0.000 2.118 61 Q HA -0.275 4.065 4.340 0.001 0.000 0.211 61 Q C 1.968 178.024 176.000 0.093 0.000 0.998 61 Q CA 2.836 58.736 55.803 0.162 0.000 0.872 61 Q CB -0.290 28.525 28.738 0.128 0.000 0.925 61 Q HN 0.844 nan 8.270 nan 0.000 0.414 62 R N -1.427 119.111 120.500 0.063 0.000 2.105 62 R HA -0.145 4.195 4.340 0.001 0.000 0.239 62 R C 1.260 177.377 176.300 -0.306 0.000 1.135 62 R CA 1.753 57.766 56.100 -0.146 0.000 0.967 62 R CB -0.288 29.871 30.300 -0.235 0.000 0.861 62 R HN 0.393 nan 8.270 nan 0.000 0.442 63 F N 0.653 120.647 119.950 0.074 0.000 2.727 63 F HA 0.234 4.762 4.527 0.001 0.000 0.302 63 F C 0.492 176.303 175.800 0.017 0.000 1.097 63 F CA -0.315 57.717 58.000 0.053 0.000 1.330 63 F CB 0.219 39.259 39.000 0.068 0.000 1.084 63 F HN -0.048 nan 8.300 nan 0.000 0.578 64 Q N 0.253 120.127 119.800 0.124 0.000 2.315 64 Q HA 0.289 4.630 4.340 0.001 0.000 0.289 64 Q C 1.327 177.312 176.000 -0.024 0.000 1.044 64 Q CA 1.196 56.999 55.803 -0.000 0.000 0.920 64 Q CB 0.479 29.210 28.738 -0.010 0.000 1.214 64 Q HN 0.543 nan 8.270 nan 0.000 0.392 65 G N 2.398 111.154 108.800 -0.073 0.000 2.258 65 G HA2 -0.306 3.655 3.960 0.001 0.000 0.233 65 G HA3 -0.306 3.655 3.960 0.001 0.000 0.233 65 G C 0.835 175.720 174.900 -0.025 0.000 1.006 65 G CA 0.351 45.420 45.100 -0.052 0.000 0.620 65 G HN 0.635 nan 8.290 nan 0.000 0.511 66 R N -0.813 119.697 120.500 0.017 0.000 2.287 66 R HA 0.494 4.835 4.340 0.001 0.000 0.197 66 R C 0.608 176.931 176.300 0.038 0.000 0.900 66 R CA 0.681 56.809 56.100 0.047 0.000 1.052 66 R CB 1.144 31.518 30.300 0.124 0.000 1.117 66 R HN 0.426 nan 8.270 nan 0.000 0.568 67 V N 0.673 120.618 119.914 0.051 0.000 2.547 67 V HA 0.508 4.629 4.120 0.001 0.000 0.299 67 V C -1.122 174.991 176.094 0.031 0.000 1.040 67 V CA -0.400 61.918 62.300 0.030 0.000 0.913 67 V CB 1.925 33.799 31.823 0.085 0.000 0.992 67 V HN 0.070 nan 8.190 nan 0.000 0.449 68 S N 6.765 122.485 115.700 0.034 0.000 2.707 68 S HA 0.639 5.109 4.470 0.001 0.000 0.303 68 S C -0.993 173.664 174.600 0.095 0.000 1.132 68 S CA -0.622 57.636 58.200 0.097 0.000 1.046 68 S CB 0.776 63.977 63.200 0.002 0.000 1.004 68 S HN 0.636 nan 8.310 nan 0.000 0.483 69 I N 5.105 125.807 120.570 0.220 0.000 2.330 69 I HA 0.393 4.563 4.170 0.001 0.000 0.289 69 I C 0.381 176.571 176.117 0.121 0.000 1.001 69 I CA -0.350 60.989 61.300 0.065 0.000 1.193 69 I CB 1.835 39.794 38.000 -0.067 0.000 1.345 69 I HN 0.692 nan 8.210 nan 0.000 0.461 70 T N 2.589 117.237 114.554 0.156 0.000 2.907 70 T HA 0.904 5.255 4.350 0.001 0.000 0.290 70 T C -0.634 174.226 174.700 0.266 0.000 1.066 70 T CA -0.953 61.258 62.100 0.186 0.000 1.012 70 T CB 2.373 71.335 68.868 0.158 0.000 1.184 70 T HN 0.616 nan 8.240 nan 0.000 0.522 71 A N 0.716 123.686 122.820 0.250 0.000 2.449 71 A HA 0.683 5.003 4.320 0.001 0.000 0.302 71 A C -1.491 176.311 177.584 0.363 0.000 1.048 71 A CA -0.700 51.533 52.037 0.326 0.000 0.708 71 A CB 1.763 20.863 19.000 0.165 0.000 1.274 71 A HN 0.827 nan 8.150 nan 0.000 0.410 72 D N 1.605 122.255 120.400 0.417 0.000 2.461 72 D HA 0.186 4.827 4.640 0.001 0.000 0.240 72 D C 0.861 177.234 176.300 0.122 0.000 1.094 72 D CA -0.254 53.896 54.000 0.251 0.000 0.868 72 D CB 1.221 42.172 40.800 0.251 0.000 1.062 72 D HN 0.674 nan 8.370 nan 0.000 0.530 73 E N 2.170 122.477 120.200 0.177 0.000 2.097 73 E HA -0.253 4.097 4.350 0.001 0.000 0.196 73 E C 1.441 177.982 176.600 -0.098 0.000 1.000 73 E CA 1.670 58.126 56.400 0.094 0.000 0.804 73 E CB 0.260 30.043 29.700 0.139 0.000 0.740 73 E HN 0.502 nan 8.360 nan 0.000 0.454 74 S N -0.156 115.515 115.700 -0.048 0.000 2.365 74 S HA -0.205 4.265 4.470 0.001 0.000 0.225 74 S C 2.111 176.637 174.600 -0.124 0.000 1.039 74 S CA 2.028 60.189 58.200 -0.065 0.000 1.033 74 S CB -1.034 62.149 63.200 -0.028 0.000 0.887 74 S HN 0.435 nan 8.310 nan 0.000 0.447 75 T N -2.481 111.983 114.554 -0.150 0.000 3.105 75 T HA 0.395 4.745 4.350 0.001 0.000 0.253 75 T C 0.583 175.056 174.700 -0.378 0.000 1.047 75 T CA 0.339 62.329 62.100 -0.184 0.000 0.944 75 T CB -0.388 68.434 68.868 -0.076 0.000 1.016 75 T HN 0.344 nan 8.240 nan 0.000 0.544 76 S N 0.929 116.204 115.700 -0.708 0.000 3.521 76 S HA -0.144 4.326 4.470 0.001 0.000 0.362 76 S C 0.193 174.148 174.600 -1.075 0.000 1.044 76 S CA 0.920 58.260 58.200 -1.433 0.000 1.091 76 S CB -2.086 60.635 63.200 -0.798 0.000 0.908 76 S HN 0.831 nan 8.310 nan 0.000 0.473 77 T N 1.275 115.452 114.554 -0.628 0.000 2.841 77 T HA 0.736 5.086 4.350 0.001 0.000 0.283 77 T C 0.018 174.668 174.700 -0.083 0.000 1.000 77 T CA 0.051 61.963 62.100 -0.312 0.000 0.977 77 T CB 1.927 70.578 68.868 -0.361 0.000 0.979 77 T HN 0.497 nan 8.240 nan 0.000 0.446 78 A N 2.603 125.360 122.820 -0.104 0.000 2.340 78 A HA 0.885 5.205 4.320 0.001 0.000 0.331 78 A C -1.585 175.905 177.584 -0.158 0.000 1.140 78 A CA -0.654 51.413 52.037 0.051 0.000 0.801 78 A CB 0.762 19.850 19.000 0.147 0.000 1.234 78 A HN 0.798 nan 8.150 nan 0.000 0.469 79 Y N -0.074 120.369 120.300 0.237 0.000 2.605 79 Y HA 0.717 5.268 4.550 0.001 0.000 0.343 79 Y C -0.008 175.778 175.900 -0.190 0.000 1.036 79 Y CA -0.887 57.255 58.100 0.070 0.000 1.065 79 Y CB 2.253 40.703 38.460 -0.017 0.000 1.288 79 Y HN 0.595 nan 8.280 nan 0.000 0.481 80 M N 2.589 121.927 119.600 -0.437 0.000 2.149 80 M HA 0.314 4.794 4.480 0.001 0.000 0.273 80 M C -1.706 174.270 176.300 -0.541 0.000 0.972 80 M CA -0.257 54.565 55.300 -0.796 0.000 0.984 80 M CB 1.749 33.174 32.600 -1.958 0.000 1.699 80 M HN 0.956 nan 8.290 nan 0.000 0.462 81 E N 4.758 124.766 120.200 -0.321 0.000 2.212 81 E HA 0.863 5.213 4.350 0.001 0.000 0.270 81 E C -1.799 174.665 176.600 -0.227 0.000 0.956 81 E CA -0.587 55.661 56.400 -0.253 0.000 0.825 81 E CB 1.758 31.363 29.700 -0.159 0.000 1.167 81 E HN 0.758 nan 8.360 nan 0.000 0.400 82 L N 2.524 123.765 121.223 0.031 0.000 2.643 82 L HA 0.488 4.829 4.340 0.001 0.000 0.257 82 L C -0.856 176.047 176.870 0.055 0.000 0.922 82 L CA -0.769 54.103 54.840 0.054 0.000 0.909 82 L CB 2.037 44.120 42.059 0.040 0.000 1.424 82 L HN 0.575 nan 8.230 nan 0.000 0.422 83 R N -0.226 120.320 120.500 0.076 0.000 2.919 83 R HA 0.435 4.775 4.340 0.001 0.000 0.260 83 R C 0.970 177.315 176.300 0.074 0.000 1.067 83 R CA -0.325 55.813 56.100 0.062 0.000 1.003 83 R CB 1.708 32.042 30.300 0.057 0.000 1.192 83 R HN 0.705 nan 8.270 nan 0.000 0.488 84 S N -0.101 115.634 115.700 0.059 0.000 2.465 84 S HA -0.202 4.269 4.470 0.001 0.000 0.241 84 S C 1.166 175.816 174.600 0.084 0.000 1.000 84 S CA 1.587 59.826 58.200 0.065 0.000 0.964 84 S CB -0.379 62.847 63.200 0.043 0.000 0.763 84 S HN 0.788 nan 8.310 nan 0.000 0.512 85 E N 0.692 120.942 120.200 0.083 0.000 2.442 85 E HA -0.009 4.341 4.350 0.001 0.000 0.195 85 E C 0.734 177.410 176.600 0.126 0.000 1.030 85 E CA 0.514 56.969 56.400 0.092 0.000 0.869 85 E CB -0.236 29.507 29.700 0.072 0.000 0.857 85 E HN 0.488 nan 8.360 nan 0.000 0.505 86 D N 1.661 122.153 120.400 0.153 0.000 2.323 86 D HA -0.026 4.615 4.640 0.001 0.000 0.209 86 D C 0.102 176.536 176.300 0.223 0.000 0.973 86 D CA 0.511 54.645 54.000 0.223 0.000 0.874 86 D CB 0.077 41.025 40.800 0.247 0.000 0.930 86 D HN 0.063 nan 8.370 nan 0.000 0.521 87 T N 1.694 116.354 114.554 0.176 0.000 2.819 87 T HA 0.258 4.609 4.350 0.001 0.000 0.282 87 T C 0.228 174.992 174.700 0.106 0.000 1.013 87 T CA 0.346 62.546 62.100 0.168 0.000 1.159 87 T CB 0.447 69.409 68.868 0.156 0.000 1.007 87 T HN 0.215 nan 8.240 nan 0.000 0.514 88 A N 3.238 126.108 122.820 0.083 0.000 2.452 88 A HA 0.566 4.886 4.320 0.001 0.000 0.294 88 A C -1.153 176.340 177.584 -0.151 0.000 1.010 88 A CA -0.832 51.138 52.037 -0.112 0.000 0.613 88 A CB 0.792 19.594 19.000 -0.329 0.000 1.363 88 A HN 0.575 nan 8.150 nan 0.000 0.463 89 V N 0.753 120.522 119.914 -0.241 0.000 2.439 89 V HA 0.547 4.667 4.120 0.001 0.000 0.282 89 V C -1.080 174.771 176.094 -0.404 0.000 1.039 89 V CA 0.026 62.186 62.300 -0.233 0.000 0.913 89 V CB 0.680 32.319 31.823 -0.307 0.000 0.983 89 V HN 0.576 nan 8.190 nan 0.000 0.460 90 F N 4.769 124.624 119.950 -0.158 0.000 2.388 90 F HA 0.567 5.094 4.527 0.000 0.000 0.358 90 F C -0.153 175.653 175.800 0.009 0.000 1.122 90 F CA -0.686 57.317 58.000 0.005 0.000 1.056 90 F CB 0.747 39.791 39.000 0.074 0.000 1.155 90 F HN 0.358 nan 8.300 nan 0.000 0.461 91 Y N 1.786 122.268 120.300 0.303 0.000 2.387 91 Y HA 0.525 5.075 4.550 0.000 0.000 0.330 91 Y C 0.502 176.321 175.900 -0.134 0.000 1.133 91 Y CA -1.189 57.014 58.100 0.172 0.000 1.152 91 Y CB 1.223 39.865 38.460 0.303 0.000 1.215 91 Y HN 0.674 nan 8.280 nan 0.000 0.466 92 c N 0.751 119.180 118.600 -0.285 0.000 2.391 92 c HA 1.023 5.593 4.570 0.001 0.000 0.339 92 c C -0.106 173.595 174.090 -0.649 0.000 1.205 92 c CA -0.781 54.991 56.329 -0.929 0.000 1.937 92 c CB 0.261 41.945 42.510 -1.376 0.000 2.341 92 c HN 1.030 nan 8.230 nan 0.000 0.516 93 A N 1.671 123.977 122.820 -0.856 0.000 2.606 93 A HA 0.928 5.248 4.320 0.001 0.000 0.293 93 A C -0.714 176.518 177.584 -0.585 0.000 1.082 93 A CA -0.034 51.455 52.037 -0.913 0.000 0.685 93 A CB 1.532 19.411 19.000 -1.867 0.000 1.284 93 A HN 1.982 nan 8.150 nan 0.000 0.408 94 S N 0.876 116.435 115.700 -0.235 0.000 2.547 94 S HA 0.826 5.296 4.470 0.001 0.000 0.270 94 S C -3.228 171.439 174.600 0.112 0.000 1.150 94 S CA -1.128 57.093 58.200 0.034 0.000 0.850 94 S CB 2.122 65.375 63.200 0.089 0.000 1.118 94 S HN 0.586 nan 8.310 nan 0.000 0.461 95 P HA 0.160 nan 4.420 nan 0.000 0.274 95 P C -1.026 176.273 177.300 -0.002 0.000 1.246 95 P CA -0.283 62.843 63.100 0.043 0.000 0.795 95 P CB 0.199 31.893 31.700 -0.010 0.000 1.006 96 Y N 2.325 122.572 120.300 -0.087 0.000 2.511 96 Y HA 0.143 4.693 4.550 0.001 0.000 0.332 96 Y C -1.844 173.923 175.900 -0.222 0.000 1.177 96 Y CA -1.092 56.924 58.100 -0.141 0.000 1.422 96 Y CB -0.592 37.818 38.460 -0.083 0.000 1.271 96 Y HN 0.340 nan 8.280 nan 0.000 0.550 97 P HA 0.184 nan 4.420 nan 0.000 0.274 97 P C -1.340 175.743 177.300 -0.363 0.000 1.260 97 P CA -0.084 62.580 63.100 -0.726 0.000 0.793 97 P CB 0.621 31.669 31.700 -1.088 0.000 1.048 98 N N -0.087 118.502 118.700 -0.185 0.000 2.452 98 N HA 0.008 4.749 4.740 0.001 0.000 0.277 98 N C -0.670 174.828 175.510 -0.020 0.000 1.078 98 N CA -0.340 52.686 53.050 -0.040 0.000 0.947 98 N CB 1.266 39.756 38.487 0.005 0.000 1.655 98 N HN 0.482 nan 8.380 nan 0.000 0.490 99 D N 1.769 122.173 120.400 0.007 0.000 2.404 99 D HA -0.061 4.579 4.640 0.001 0.000 0.256 99 D C -0.559 175.755 176.300 0.023 0.000 1.189 99 D CA 0.338 54.349 54.000 0.018 0.000 0.965 99 D CB -0.271 40.545 40.800 0.027 0.000 0.901 99 D HN 0.348 nan 8.370 nan 0.000 0.517 100 F N 0.509 120.457 119.950 -0.004 0.000 2.375 100 F HA 0.217 4.745 4.527 0.000 0.000 0.362 100 F C 1.143 177.010 175.800 0.113 0.000 1.129 100 F CA -1.128 56.822 58.000 -0.085 0.000 1.154 100 F CB 1.053 39.763 39.000 -0.483 0.000 1.205 100 F HN -0.243 nan 8.300 nan 0.000 0.513 101 D N 2.132 122.666 120.400 0.223 0.000 2.162 101 D HA 0.036 4.677 4.640 0.001 0.000 0.205 101 D C 0.354 176.846 176.300 0.320 0.000 0.964 101 D CA 0.996 55.145 54.000 0.248 0.000 0.847 101 D CB 0.194 41.113 40.800 0.198 0.000 0.988 101 D HN 0.314 nan 8.370 nan 0.000 0.480 102 L N 0.462 121.819 121.223 0.224 0.000 2.289 102 L HA 0.432 4.773 4.340 0.001 0.000 0.285 102 L C -1.075 175.831 176.870 0.060 0.000 1.049 102 L CA -0.684 54.279 54.840 0.205 0.000 0.804 102 L CB 1.071 43.225 42.059 0.158 0.000 1.195 102 L HN -0.014 nan 8.230 nan 0.000 0.428 103 W N 1.365 122.696 121.300 0.052 0.000 2.915 103 W HA 0.630 5.290 4.660 0.001 0.000 0.337 103 W C 0.478 177.020 176.519 0.039 0.000 1.102 103 W CA -0.421 56.930 57.345 0.010 0.000 1.224 103 W CB 1.877 31.320 29.460 -0.029 0.000 1.416 103 W HN 0.485 nan 8.180 nan 0.000 0.503 104 G N 1.180 110.125 108.800 0.242 0.000 2.588 104 G HA2 0.299 4.259 3.960 0.001 0.000 0.281 104 G HA3 0.299 4.259 3.960 0.001 0.000 0.281 104 G C 0.732 175.818 174.900 0.309 0.000 1.236 104 G CA -0.761 44.450 45.100 0.186 0.000 0.969 104 G HN 0.679 nan 8.290 nan 0.000 0.504 105 R N -0.765 119.863 120.500 0.214 0.000 2.307 105 R HA 0.341 4.682 4.340 0.001 0.000 0.199 105 R C 0.913 177.338 176.300 0.207 0.000 1.000 105 R CA 0.541 56.772 56.100 0.218 0.000 1.023 105 R CB -0.378 29.996 30.300 0.124 0.000 0.908 105 R HN 1.402 nan 8.270 nan 0.000 0.473 106 G N 0.229 109.108 108.800 0.131 0.000 2.777 106 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 106 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 106 G C -0.795 174.054 174.900 -0.086 0.000 1.177 106 G CA -0.344 44.625 45.100 -0.218 0.000 0.775 106 G HN 0.149 nan 8.290 nan 0.000 0.613 107 T N 2.642 117.181 114.554 -0.025 0.000 2.791 107 T HA 0.499 4.849 4.350 0.001 0.000 0.288 107 T C 0.257 175.009 174.700 0.086 0.000 0.999 107 T CA -0.402 61.731 62.100 0.054 0.000 0.952 107 T CB 1.443 70.375 68.868 0.106 0.000 0.938 107 T HN 1.132 nan 8.240 nan 0.000 0.444 108 L N 5.619 126.868 121.223 0.043 0.000 2.319 108 L HA 0.555 4.895 4.340 0.001 0.000 0.280 108 L C -0.772 176.163 176.870 0.108 0.000 1.099 108 L CA 0.007 54.885 54.840 0.064 0.000 0.828 108 L CB 0.527 42.592 42.059 0.010 0.000 1.150 108 L HN 0.407 nan 8.230 nan 0.000 0.442 109 V N 4.888 124.918 119.914 0.193 0.000 2.304 109 V HA 0.337 4.457 4.120 0.001 0.000 0.278 109 V C 0.098 176.296 176.094 0.173 0.000 1.018 109 V CA -0.424 61.977 62.300 0.168 0.000 0.814 109 V CB 1.156 33.089 31.823 0.182 0.000 1.021 109 V HN 0.866 nan 8.190 nan 0.000 0.440 110 T N 4.746 119.381 114.554 0.136 0.000 2.733 110 T HA 0.370 4.721 4.350 0.001 0.000 0.294 110 T C 0.040 174.850 174.700 0.183 0.000 0.956 110 T CA -0.176 62.025 62.100 0.168 0.000 0.987 110 T CB 1.177 70.144 68.868 0.166 0.000 0.920 110 T HN 0.303 nan 8.240 nan 0.000 0.470 111 V N 4.066 124.082 119.914 0.169 0.000 2.408 111 V HA 0.569 4.690 4.120 0.001 0.000 0.267 111 V C 0.338 176.509 176.094 0.129 0.000 1.047 111 V CA -0.200 62.178 62.300 0.131 0.000 0.937 111 V CB 1.029 32.915 31.823 0.106 0.000 0.999 111 V HN 0.899 nan 8.190 nan 0.000 0.472 112 S N 6.804 122.570 115.700 0.110 0.000 2.626 112 S HA 0.448 4.918 4.470 0.001 0.000 0.275 112 S C -2.090 172.467 174.600 -0.072 0.000 1.175 112 S CA -0.833 57.389 58.200 0.038 0.000 0.982 112 S CB 2.313 65.613 63.200 0.166 0.000 1.093 112 S HN 0.529 nan 8.310 nan 0.000 0.472 113 P HA 0.122 nan 4.420 nan 0.000 0.239 113 P C 0.642 177.824 177.300 -0.198 0.000 1.184 113 P CA 0.251 63.284 63.100 -0.111 0.000 0.760 113 P CB -0.165 31.486 31.700 -0.080 0.000 0.884 114 A N 0.062 122.670 122.820 -0.353 0.000 2.346 114 A HA 0.331 4.652 4.320 0.001 0.000 0.255 114 A C 1.442 178.690 177.584 -0.560 0.000 1.113 114 A CA 0.304 51.998 52.037 -0.572 0.000 0.798 114 A CB 0.020 18.373 19.000 -1.079 0.000 1.073 114 A HN 0.128 nan 8.150 nan 0.000 0.502 115 S N -1.623 113.777 115.700 -0.500 0.000 3.226 115 S HA 0.462 4.933 4.470 0.001 0.000 0.195 115 S C -0.169 174.356 174.600 -0.124 0.000 0.793 115 S CA 0.717 58.771 58.200 -0.243 0.000 0.816 115 S CB 0.437 63.569 63.200 -0.114 0.000 0.847 115 S HN 0.918 nan 8.310 nan 0.000 0.630 116 T N 1.186 115.731 114.554 -0.015 0.000 3.343 116 T HA 0.446 4.796 4.350 0.001 0.000 0.383 116 T C -1.702 173.104 174.700 0.178 0.000 1.615 116 T CA -0.703 61.532 62.100 0.225 0.000 1.153 116 T CB 1.975 70.962 68.868 0.198 0.000 1.434 116 T HN 0.300 nan 8.240 nan 0.000 0.476 117 K N 1.021 121.594 120.400 0.289 0.000 2.578 117 K HA 0.643 4.963 4.320 0.001 0.000 0.269 117 K C -0.108 176.684 176.600 0.322 0.000 0.941 117 K CA -0.687 55.737 56.287 0.229 0.000 0.847 117 K CB 1.687 34.279 32.500 0.153 0.000 1.397 117 K HN 0.804 nan 8.250 nan 0.000 0.422 118 G N 2.921 111.868 108.800 0.244 0.000 2.483 118 G HA2 0.353 4.313 3.960 0.001 0.000 0.248 118 G HA3 0.353 4.313 3.960 0.001 0.000 0.248 118 G C -2.540 172.452 174.900 0.152 0.000 1.248 118 G CA -0.892 44.367 45.100 0.265 0.000 0.838 118 G HN 0.334 nan 8.290 nan 0.000 0.566 119 P HA 0.282 nan 4.420 nan 0.000 0.277 119 P C -0.418 176.801 177.300 -0.135 0.000 1.240 119 P CA -0.419 62.651 63.100 -0.050 0.000 0.798 119 P CB 1.287 32.853 31.700 -0.223 0.000 0.979 120 S N 0.673 116.239 115.700 -0.223 0.000 2.429 120 S HA 0.343 4.814 4.470 0.001 0.000 0.302 120 S C -0.224 173.917 174.600 -0.764 0.000 1.115 120 S CA -0.564 57.355 58.200 -0.468 0.000 1.095 120 S CB 0.263 63.196 63.200 -0.445 0.000 0.987 120 S HN 0.114 nan 8.310 nan 0.000 0.474 121 V N 5.287 124.795 119.914 -0.677 0.000 2.383 121 V HA 0.490 4.610 4.120 0.001 0.000 0.275 121 V C -0.813 174.930 176.094 -0.584 0.000 1.036 121 V CA -0.428 61.556 62.300 -0.527 0.000 0.889 121 V CB 0.148 31.802 31.823 -0.282 0.000 0.985 121 V HN 0.678 nan 8.190 nan 0.000 0.459 122 F N 6.152 126.094 119.950 -0.013 0.000 2.508 122 F HA 0.633 5.160 4.527 0.000 0.000 0.325 122 F C -2.078 173.736 175.800 0.023 0.000 1.090 122 F CA -2.964 55.039 58.000 0.006 0.000 0.945 122 F CB 1.880 40.885 39.000 0.009 0.000 1.156 122 F HN 0.287 nan 8.300 nan 0.000 0.463 123 P HA 0.259 nan 4.420 nan 0.000 0.278 123 P C -0.831 176.563 177.300 0.157 0.000 1.238 123 P CA -0.187 63.013 63.100 0.167 0.000 0.794 123 P CB 1.546 33.329 31.700 0.138 0.000 0.955 124 L N 1.956 123.273 121.223 0.157 0.000 2.506 124 L HA 0.393 4.733 4.340 0.001 0.000 0.247 124 L C 0.702 177.631 176.870 0.098 0.000 1.141 124 L CA -0.802 54.111 54.840 0.121 0.000 0.973 124 L CB 0.603 42.743 42.059 0.136 0.000 1.319 124 L HN 0.378 nan 8.230 nan 0.000 0.455 125 A N 2.909 125.777 122.820 0.079 0.000 2.488 125 A HA 0.504 4.825 4.320 0.001 0.000 0.249 125 A C -1.912 175.691 177.584 0.031 0.000 1.083 125 A CA -0.796 51.277 52.037 0.060 0.000 0.768 125 A CB -0.328 18.705 19.000 0.056 0.000 1.017 125 A HN 0.363 nan 8.150 nan 0.000 0.496 136 A N 1.715 124.483 122.820 -0.086 0.000 2.311 136 A HA 1.014 5.334 4.320 0.001 0.000 0.334 136 A C -0.278 177.222 177.584 -0.139 0.000 1.139 136 A CA -0.549 51.427 52.037 -0.102 0.000 0.830 136 A CB 1.157 20.087 19.000 -0.117 0.000 1.234 136 A HN 1.359 nan 8.150 nan 0.000 0.483 137 A N 0.542 123.291 122.820 -0.118 0.000 2.371 137 A HA 0.772 5.092 4.320 0.001 0.000 0.311 137 A C -0.851 176.660 177.584 -0.121 0.000 1.068 137 A CA -0.417 51.545 52.037 -0.125 0.000 0.744 137 A CB 0.752 19.717 19.000 -0.058 0.000 1.239 137 A HN 2.028 nan 8.150 nan 0.000 0.435 138 L N -0.500 120.623 121.223 -0.166 0.000 2.568 138 L HA 1.086 5.426 4.340 0.001 0.000 0.257 138 L C -0.020 176.810 176.870 -0.066 0.000 1.024 138 L CA 0.080 54.864 54.840 -0.093 0.000 0.854 138 L CB 1.337 43.324 42.059 -0.120 0.000 1.460 138 L HN 1.478 nan 8.230 nan 0.000 0.409 139 G N -1.313 107.584 108.800 0.162 0.000 2.494 139 G HA2 0.573 4.534 3.960 0.001 0.000 0.308 139 G HA3 0.573 4.534 3.960 0.001 0.000 0.308 139 G C -1.988 173.191 174.900 0.466 0.000 1.263 139 G CA -0.187 45.162 45.100 0.415 0.000 0.840 139 G HN 0.838 nan 8.290 nan 0.000 0.479 140 c N -0.525 118.311 118.600 0.393 0.000 2.609 140 c HA 0.694 5.264 4.570 0.001 0.000 0.313 140 c C -0.618 173.556 174.090 0.141 0.000 1.175 140 c CA -0.575 55.870 56.329 0.192 0.000 1.434 140 c CB 0.806 43.332 42.510 0.027 0.000 2.005 140 c HN 0.824 nan 8.230 nan 0.000 0.471 141 L N 4.160 125.457 121.223 0.124 0.000 2.265 141 L HA 0.661 5.001 4.340 0.001 0.000 0.289 141 L C -0.530 176.346 176.870 0.010 0.000 1.033 141 L CA 0.228 55.137 54.840 0.115 0.000 0.814 141 L CB 1.023 43.209 42.059 0.211 0.000 1.203 141 L HN 0.512 nan 8.230 nan 0.000 0.423 142 V N 6.095 125.961 119.914 -0.080 0.000 2.247 142 V HA 0.347 4.467 4.120 0.001 0.000 0.262 142 V C 0.319 176.266 176.094 -0.246 0.000 1.096 142 V CA -0.545 61.602 62.300 -0.255 0.000 0.895 142 V CB 0.256 31.841 31.823 -0.397 0.000 1.141 142 V HN 0.760 nan 8.190 nan 0.000 0.478 143 K N 2.699 123.038 120.400 -0.101 0.000 2.098 143 K HA 0.315 4.635 4.320 0.001 0.000 0.258 143 K C -0.172 176.484 176.600 0.094 0.000 0.973 143 K CA -0.558 55.764 56.287 0.058 0.000 0.898 143 K CB 0.761 33.398 32.500 0.228 0.000 1.057 143 K HN 0.637 nan 8.250 nan 0.000 0.447 144 D N 2.634 123.161 120.400 0.212 0.000 2.904 144 D HA -0.242 4.399 4.640 0.001 0.000 0.231 144 D C -0.875 175.608 176.300 0.304 0.000 1.185 144 D CA 1.239 55.384 54.000 0.241 0.000 0.783 144 D CB -1.260 39.634 40.800 0.157 0.000 0.961 144 D HN 0.523 nan 8.370 nan 0.000 0.409 145 Y N -1.888 118.456 120.300 0.074 0.000 2.650 145 Y HA 0.806 5.356 4.550 0.001 0.000 0.331 145 Y C -0.561 175.475 175.900 0.227 0.000 1.082 145 Y CA -1.603 56.508 58.100 0.017 0.000 1.171 145 Y CB 1.839 40.131 38.460 -0.280 0.000 1.326 145 Y HN -0.014 nan 8.280 nan 0.000 0.513 146 F N 1.188 121.132 119.950 -0.010 0.000 2.662 146 F HA 0.440 4.968 4.527 0.001 0.000 0.319 146 F C -3.104 172.860 175.800 0.272 0.000 1.079 146 F CA -1.534 56.485 58.000 0.032 0.000 1.062 146 F CB 2.071 41.096 39.000 0.041 0.000 1.299 146 F HN 0.306 nan 8.300 nan 0.000 0.487 147 P HA 0.339 nan 4.420 nan 0.000 0.336 147 P C -1.082 175.997 177.300 -0.367 0.000 1.288 147 P CA -0.433 62.201 63.100 -0.777 0.000 0.766 147 P CB 0.849 32.129 31.700 -0.700 0.000 1.461 148 E N 0.331 120.260 120.200 -0.452 0.000 2.374 148 E HA 0.250 4.601 4.350 0.001 0.000 0.260 148 E C -1.848 174.699 176.600 -0.089 0.000 1.101 148 E CA -0.916 55.301 56.400 -0.305 0.000 0.907 148 E CB -0.204 29.282 29.700 -0.356 0.000 1.014 148 E HN 0.431 nan 8.360 nan 0.000 0.427 149 P HA 0.430 nan 4.420 nan 0.000 0.321 149 P C -1.177 176.269 177.300 0.244 0.000 1.259 149 P CA -0.580 62.563 63.100 0.073 0.000 0.864 149 P CB 1.643 33.365 31.700 0.037 0.000 1.355 150 V N -0.938 119.131 119.914 0.258 0.000 3.126 150 V HA 0.791 4.911 4.120 0.001 0.000 0.314 150 V C -1.040 175.111 176.094 0.096 0.000 1.138 150 V CA -0.421 62.001 62.300 0.204 0.000 1.034 150 V CB 2.114 34.001 31.823 0.105 0.000 1.075 150 V HN 1.004 nan 8.190 nan 0.000 0.442 151 T N 0.755 115.338 114.554 0.047 0.000 2.916 151 T HA 0.785 5.135 4.350 0.001 0.000 0.298 151 T C -1.212 173.471 174.700 -0.029 0.000 1.031 151 T CA -0.612 61.498 62.100 0.018 0.000 0.993 151 T CB 1.413 70.294 68.868 0.021 0.000 1.045 151 T HN 0.635 nan 8.240 nan 0.000 0.454 152 V N 1.861 121.756 119.914 -0.031 0.000 2.680 152 V HA 0.868 4.989 4.120 0.001 0.000 0.309 152 V C 0.037 176.076 176.094 -0.093 0.000 1.052 152 V CA -0.727 61.512 62.300 -0.102 0.000 0.908 152 V CB 1.757 33.537 31.823 -0.071 0.000 1.001 152 V HN 1.149 nan 8.190 nan 0.000 0.431 153 S N 2.581 118.148 115.700 -0.223 0.000 2.595 153 S HA 0.789 5.259 4.470 0.001 0.000 0.281 153 S C -2.193 172.211 174.600 -0.328 0.000 1.117 153 S CA -0.509 57.614 58.200 -0.128 0.000 0.873 153 S CB 1.422 64.580 63.200 -0.069 0.000 1.108 153 S HN 0.570 nan 8.310 nan 0.000 0.477 154 W N 2.280 123.592 121.300 0.019 0.000 2.656 154 W HA 0.507 5.167 4.660 0.000 0.000 0.327 154 W C 0.190 176.726 176.519 0.029 0.000 1.041 154 W CA -0.415 56.953 57.345 0.039 0.000 1.229 154 W CB 0.932 30.429 29.460 0.061 0.000 1.397 154 W HN 0.807 nan 8.180 nan 0.000 0.479 155 N N 2.003 120.833 118.700 0.216 0.000 2.727 155 N HA -0.242 4.499 4.740 0.001 0.000 0.249 155 N C 0.233 175.776 175.510 0.055 0.000 1.048 155 N CA 1.690 54.805 53.050 0.108 0.000 0.714 155 N CB -1.618 36.927 38.487 0.097 0.000 0.959 155 N HN 0.572 nan 8.380 nan 0.000 0.544 156 S N -2.968 112.745 115.700 0.021 0.000 3.445 156 S HA -0.178 4.292 4.470 0.001 0.000 0.319 156 S C 1.328 175.940 174.600 0.021 0.000 1.209 156 S CA 1.916 60.118 58.200 0.003 0.000 0.934 156 S CB -1.511 61.687 63.200 -0.003 0.000 0.999 156 S HN 1.627 nan 8.310 nan 0.000 0.582 157 G N -0.596 108.236 108.800 0.053 0.000 2.176 157 G HA2 -0.071 3.890 3.960 0.001 0.000 0.232 157 G HA3 -0.071 3.890 3.960 0.001 0.000 0.232 157 G C 0.784 175.721 174.900 0.062 0.000 0.986 157 G CA 0.823 45.958 45.100 0.060 0.000 0.643 157 G HN 1.645 nan 8.290 nan 0.000 0.522 158 A N -0.919 121.938 122.820 0.062 0.000 2.066 158 A HA 0.579 4.899 4.320 0.001 0.000 0.218 158 A C 1.077 178.699 177.584 0.063 0.000 1.157 158 A CA 1.669 53.734 52.037 0.046 0.000 0.670 158 A CB 0.073 19.089 19.000 0.027 0.000 0.804 158 A HN 1.319 nan 8.150 nan 0.000 0.453 159 L N -1.361 119.930 121.223 0.114 0.000 2.325 159 L HA 0.613 4.953 4.340 0.001 0.000 0.281 159 L C 0.510 177.452 176.870 0.120 0.000 1.004 159 L CA 0.577 55.491 54.840 0.123 0.000 0.823 159 L CB 1.880 44.057 42.059 0.197 0.000 1.236 159 L HN 0.007 nan 8.230 nan 0.000 0.415 160 T N 0.857 115.440 114.554 0.048 0.000 3.046 160 T HA 0.172 4.522 4.350 0.001 0.000 0.270 160 T C 0.183 174.856 174.700 -0.046 0.000 0.920 160 T CA 0.394 62.508 62.100 0.023 0.000 0.874 160 T CB 0.116 69.000 68.868 0.026 0.000 1.214 160 T HN 0.526 nan 8.240 nan 0.000 0.536 161 S N 0.332 115.999 115.700 -0.055 0.000 2.465 161 S HA 0.506 4.976 4.470 0.001 0.000 0.279 161 S C 1.296 175.806 174.600 -0.149 0.000 1.201 161 S CA 0.760 58.908 58.200 -0.087 0.000 1.053 161 S CB 0.080 63.248 63.200 -0.053 0.000 0.953 161 S HN 0.973 nan 8.310 nan 0.000 0.488 162 G N 3.116 111.789 108.800 -0.213 0.000 2.141 162 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 162 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 162 G C -0.007 174.636 174.900 -0.430 0.000 0.982 162 G CA 0.053 44.978 45.100 -0.291 0.000 0.662 162 G HN 0.937 nan 8.290 nan 0.000 0.527 163 V N 2.051 121.717 119.914 -0.414 0.000 2.546 163 V HA 0.594 4.715 4.120 0.001 0.000 0.284 163 V C 0.157 175.971 176.094 -0.466 0.000 1.050 163 V CA -0.531 61.545 62.300 -0.372 0.000 0.981 163 V CB 1.477 33.202 31.823 -0.164 0.000 0.990 163 V HN 0.356 nan 8.190 nan 0.000 0.474 164 H N 1.956 120.938 119.070 -0.148 0.000 2.924 164 H HA 0.391 4.948 4.556 0.001 0.000 0.333 164 H C -0.623 174.540 175.328 -0.274 0.000 0.979 164 H CA -0.439 55.442 56.048 -0.278 0.000 1.326 164 H CB 2.031 31.540 29.762 -0.422 0.000 1.600 164 H HN 0.551 nan 8.280 nan 0.000 0.520 165 T N 5.245 119.733 114.554 -0.111 0.000 2.788 165 T HA 0.304 4.654 4.350 0.001 0.000 0.296 165 T C 0.336 174.971 174.700 -0.109 0.000 1.009 165 T CA -0.499 61.590 62.100 -0.018 0.000 0.949 165 T CB -0.051 68.854 68.868 0.062 0.000 0.946 165 T HN 0.164 nan 8.240 nan 0.000 0.453 166 F N 3.502 123.506 119.950 0.090 0.000 2.406 166 F HA 0.381 4.908 4.527 0.001 0.000 0.327 166 F C -1.658 174.174 175.800 0.054 0.000 1.153 166 F CA -2.218 55.818 58.000 0.060 0.000 1.218 166 F CB -0.072 38.957 39.000 0.049 0.000 1.215 166 F HN 0.316 nan 8.300 nan 0.000 0.570 167 P HA 0.217 nan 4.420 nan 0.000 0.271 167 P C -0.961 176.428 177.300 0.149 0.000 1.216 167 P CA -0.331 62.853 63.100 0.141 0.000 0.776 167 P CB 0.624 32.389 31.700 0.108 0.000 0.881 168 A N 2.625 125.509 122.820 0.107 0.000 2.466 168 A HA 0.433 4.753 4.320 0.001 0.000 0.238 168 A C 0.243 177.908 177.584 0.135 0.000 1.074 168 A CA -0.081 52.042 52.037 0.143 0.000 0.774 168 A CB -0.193 18.864 19.000 0.094 0.000 1.015 168 A HN 0.475 nan 8.150 nan 0.000 0.498 169 V N -0.085 119.971 119.914 0.236 0.000 2.815 169 V HA 0.732 4.852 4.120 0.001 0.000 0.314 169 V C -0.419 175.931 176.094 0.427 0.000 1.064 169 V CA -1.065 61.381 62.300 0.243 0.000 0.952 169 V CB 1.525 33.444 31.823 0.160 0.000 1.020 169 V HN 0.924 nan 8.190 nan 0.000 0.439 170 L N 3.544 124.982 121.223 0.358 0.000 2.268 170 L HA 0.475 4.815 4.340 0.001 0.000 0.289 170 L C 0.380 177.308 176.870 0.097 0.000 1.064 170 L CA 0.343 55.337 54.840 0.256 0.000 0.824 170 L CB 0.572 42.783 42.059 0.253 0.000 1.202 170 L HN 0.881 nan 8.230 nan 0.000 0.433 171 Q N 2.345 122.169 119.800 0.040 0.000 2.394 171 Q HA 0.064 4.404 4.340 0.001 0.000 0.248 171 Q C 1.254 177.255 176.000 0.002 0.000 0.992 171 Q CA 0.325 56.148 55.803 0.033 0.000 0.888 171 Q CB 0.971 29.734 28.738 0.041 0.000 1.257 171 Q HN 0.793 nan 8.270 nan 0.000 0.462 172 S N 1.171 116.879 115.700 0.013 0.000 2.441 172 S HA -0.203 4.268 4.470 0.001 0.000 0.242 172 S C 1.768 176.362 174.600 -0.010 0.000 1.018 172 S CA 1.919 60.122 58.200 0.005 0.000 0.988 172 S CB -0.145 63.060 63.200 0.009 0.000 0.778 172 S HN 0.742 nan 8.310 nan 0.000 0.498 173 S N -0.496 115.194 115.700 -0.016 0.000 2.414 173 S HA 0.319 4.790 4.470 0.001 0.000 0.227 173 S C 1.677 176.242 174.600 -0.058 0.000 1.022 173 S CA 1.070 59.253 58.200 -0.029 0.000 0.958 173 S CB -0.466 62.723 63.200 -0.018 0.000 0.797 173 S HN 1.315 nan 8.310 nan 0.000 0.493 174 G N 0.330 109.079 108.800 -0.085 0.000 2.183 174 G HA2 -0.083 3.877 3.960 0.001 0.000 0.168 174 G HA3 -0.083 3.877 3.960 0.001 0.000 0.168 174 G C -0.212 174.560 174.900 -0.214 0.000 1.008 174 G CA -0.080 44.938 45.100 -0.136 0.000 0.677 174 G HN 0.469 nan 8.290 nan 0.000 0.498 175 L N -0.121 121.000 121.223 -0.169 0.000 2.332 175 L HA 0.763 5.103 4.340 0.001 0.000 0.269 175 L C 0.124 176.889 176.870 -0.175 0.000 1.016 175 L CA -1.595 53.175 54.840 -0.116 0.000 0.809 175 L CB 1.098 43.172 42.059 0.025 0.000 1.280 175 L HN 0.022 nan 8.230 nan 0.000 0.447 176 Y N -0.141 120.282 120.300 0.206 0.000 2.419 176 Y HA 0.513 5.064 4.550 0.001 0.000 0.328 176 Y C 0.340 176.513 175.900 0.456 0.000 1.162 176 Y CA -0.504 57.729 58.100 0.221 0.000 1.174 176 Y CB 2.010 40.443 38.460 -0.046 0.000 1.228 176 Y HN 0.392 nan 8.280 nan 0.000 0.473 177 S N 2.771 118.807 115.700 0.560 0.000 2.549 177 S HA 0.821 5.291 4.470 0.001 0.000 0.280 177 S C -1.754 172.982 174.600 0.226 0.000 1.109 177 S CA -0.640 57.748 58.200 0.314 0.000 0.905 177 S CB 0.867 64.185 63.200 0.197 0.000 1.081 177 S HN 0.687 nan 8.310 nan 0.000 0.477 178 L N 2.427 123.678 121.223 0.046 0.000 2.518 178 L HA 0.817 5.158 4.340 0.001 0.000 0.257 178 L C -1.455 175.443 176.870 0.048 0.000 0.980 178 L CA -0.210 54.664 54.840 0.056 0.000 0.837 178 L CB 2.110 44.176 42.059 0.012 0.000 1.410 178 L HN 0.704 nan 8.230 nan 0.000 0.410 179 S N 1.365 117.155 115.700 0.150 0.000 2.549 179 S HA 0.661 5.131 4.470 0.001 0.000 0.280 179 S C -1.276 173.527 174.600 0.338 0.000 1.109 179 S CA -0.577 57.740 58.200 0.195 0.000 0.905 179 S CB 1.891 65.183 63.200 0.153 0.000 1.081 179 S HN 0.611 nan 8.310 nan 0.000 0.477 180 S N 1.579 117.472 115.700 0.322 0.000 2.532 180 S HA 0.804 5.274 4.470 0.001 0.000 0.299 180 S C -0.694 174.173 174.600 0.446 0.000 1.105 180 S CA -0.590 57.844 58.200 0.390 0.000 1.018 180 S CB 0.684 64.125 63.200 0.402 0.000 1.021 180 S HN 0.873 nan 8.310 nan 0.000 0.483 181 V N 2.174 122.270 119.914 0.302 0.000 3.001 181 V HA 1.008 5.128 4.120 0.001 0.000 0.314 181 V C -0.784 175.189 176.094 -0.202 0.000 1.099 181 V CA -0.718 61.646 62.300 0.107 0.000 0.989 181 V CB 1.511 33.453 31.823 0.199 0.000 1.040 181 V HN 0.790 nan 8.190 nan 0.000 0.434 182 V N 2.265 121.921 119.914 -0.429 0.000 2.851 182 V HA 0.771 4.891 4.120 0.001 0.000 0.307 182 V C -0.148 175.711 176.094 -0.392 0.000 1.129 182 V CA 0.532 62.502 62.300 -0.551 0.000 0.932 182 V CB 2.543 33.748 31.823 -1.030 0.000 1.024 182 V HN 1.484 nan 8.190 nan 0.000 0.426 183 T N 4.060 118.447 114.554 -0.278 0.000 2.799 183 T HA 0.809 5.160 4.350 0.001 0.000 0.286 183 T C -0.348 174.216 174.700 -0.226 0.000 0.973 183 T CA -0.169 61.807 62.100 -0.207 0.000 1.035 183 T CB 1.271 70.071 68.868 -0.113 0.000 0.932 183 T HN 1.614 nan 8.240 nan 0.000 0.469 184 V N -0.696 119.074 119.914 -0.240 0.000 3.159 184 V HA 0.784 4.904 4.120 0.001 0.000 0.308 184 V C -3.245 172.775 176.094 -0.123 0.000 1.190 184 V CA -3.404 58.775 62.300 -0.201 0.000 1.037 184 V CB 1.491 33.075 31.823 -0.399 0.000 1.060 184 V HN 0.602 nan 8.190 nan 0.000 0.437 185 P HA 0.200 nan 4.420 nan 0.000 0.264 185 P C 0.789 178.076 177.300 -0.021 0.000 1.183 185 P CA 0.505 63.596 63.100 -0.016 0.000 0.763 185 P CB 0.780 32.493 31.700 0.021 0.000 0.807 186 S N 1.666 117.353 115.700 -0.022 0.000 2.382 186 S HA -0.166 4.304 4.470 0.001 0.000 0.228 186 S C 1.919 176.523 174.600 0.007 0.000 1.027 186 S CA 1.859 60.048 58.200 -0.018 0.000 0.991 186 S CB -0.730 62.461 63.200 -0.014 0.000 0.823 186 S HN 0.679 nan 8.310 nan 0.000 0.469 187 S N 2.558 118.268 115.700 0.017 0.000 2.368 187 S HA -0.121 4.349 4.470 0.001 0.000 0.224 187 S C 1.975 176.606 174.600 0.052 0.000 1.029 187 S CA 1.292 59.509 58.200 0.028 0.000 0.988 187 S CB -0.918 62.296 63.200 0.023 0.000 0.838 187 S HN 0.610 nan 8.310 nan 0.000 0.462 188 S N 2.207 117.952 115.700 0.075 0.000 2.493 188 S HA 0.070 4.540 4.470 0.001 0.000 0.243 188 S C 1.426 176.143 174.600 0.195 0.000 0.991 188 S CA 0.715 58.995 58.200 0.132 0.000 0.957 188 S CB -1.024 62.295 63.200 0.197 0.000 0.756 188 S HN 0.560 nan 8.310 nan 0.000 0.521 189 L N 1.057 122.367 121.223 0.144 0.000 2.693 189 L HA 0.206 4.546 4.340 0.001 0.000 0.242 189 L C 1.974 178.909 176.870 0.109 0.000 1.157 189 L CA 0.375 55.306 54.840 0.150 0.000 0.929 189 L CB -0.544 41.554 42.059 0.064 0.000 1.103 189 L HN 0.564 nan 8.230 nan 0.000 0.430 190 G N -1.307 107.547 108.800 0.089 0.000 2.692 190 G HA2 -0.049 3.911 3.960 0.001 0.000 0.201 190 G HA3 -0.049 3.911 3.960 0.001 0.000 0.201 190 G C 1.381 176.309 174.900 0.046 0.000 1.063 190 G CA 0.866 46.001 45.100 0.058 0.000 0.790 190 G HN 0.347 nan 8.290 nan 0.000 0.599 191 T N -2.215 112.364 114.554 0.043 0.000 3.056 191 T HA 0.213 4.563 4.350 0.001 0.000 0.243 191 T C 1.047 175.739 174.700 -0.013 0.000 0.995 191 T CA 0.194 62.303 62.100 0.015 0.000 1.091 191 T CB 0.035 68.908 68.868 0.009 0.000 0.990 191 T HN 0.118 nan 8.240 nan 0.000 0.464 192 Q N 2.364 122.149 119.800 -0.026 0.000 2.352 192 Q HA 0.389 4.729 4.340 0.001 0.000 0.260 192 Q C -0.988 174.869 176.000 -0.238 0.000 0.976 192 Q CA 0.491 56.186 55.803 -0.180 0.000 0.881 192 Q CB 0.700 29.262 28.738 -0.293 0.000 1.235 192 Q HN 0.299 nan 8.270 nan 0.000 0.419 193 T N 5.101 119.470 114.554 -0.309 0.000 2.743 193 T HA 0.381 4.731 4.350 0.001 0.000 0.292 193 T C -1.164 173.357 174.700 -0.299 0.000 0.972 193 T CA -0.113 61.878 62.100 -0.181 0.000 0.967 193 T CB -0.012 68.808 68.868 -0.079 0.000 0.926 193 T HN 0.389 nan 8.240 nan 0.000 0.459 194 Y N 3.421 123.789 120.300 0.113 0.000 2.331 194 Y HA 0.645 5.195 4.550 0.001 0.000 0.338 194 Y C 0.309 176.355 175.900 0.243 0.000 0.992 194 Y CA -1.009 57.213 58.100 0.202 0.000 1.121 194 Y CB 0.869 39.444 38.460 0.191 0.000 1.184 194 Y HN 0.459 nan 8.280 nan 0.000 0.469 195 I N 3.532 124.323 120.570 0.369 0.000 2.619 195 I HA 0.381 4.551 4.170 0.001 0.000 0.292 195 I C -0.880 175.162 176.117 -0.125 0.000 1.100 195 I CA -0.933 60.447 61.300 0.133 0.000 1.043 195 I CB 1.772 39.793 38.000 0.035 0.000 1.239 195 I HN 0.651 nan 8.210 nan 0.000 0.420 196 c N 2.358 120.630 118.600 -0.546 0.000 2.341 196 c HA 0.619 5.189 4.570 0.001 0.000 0.338 196 c C -0.231 173.516 174.090 -0.572 0.000 1.257 196 c CA -0.764 54.865 56.329 -1.166 0.000 1.883 196 c CB -0.073 41.511 42.510 -1.544 0.000 2.334 196 c HN 0.828 nan 8.230 nan 0.000 0.524 197 N N 2.234 120.634 118.700 -0.500 0.000 2.699 197 N HA 0.472 5.213 4.740 0.001 0.000 0.232 197 N C -0.643 174.729 175.510 -0.230 0.000 1.027 197 N CA -0.396 52.492 53.050 -0.270 0.000 0.920 197 N CB 1.340 39.722 38.487 -0.175 0.000 1.148 197 N HN 0.645 nan 8.380 nan 0.000 0.509 198 V N 1.760 121.551 119.914 -0.205 0.000 2.607 198 V HA 0.339 4.459 4.120 0.001 0.000 0.289 198 V C 0.177 176.222 176.094 -0.081 0.000 1.053 198 V CA -0.518 61.691 62.300 -0.153 0.000 0.996 198 V CB 1.199 32.919 31.823 -0.172 0.000 0.995 198 V HN 0.701 nan 8.190 nan 0.000 0.476 199 N N 2.367 121.048 118.700 -0.033 0.000 2.397 199 N HA 0.244 4.985 4.740 0.001 0.000 0.291 199 N C -1.460 174.122 175.510 0.121 0.000 1.065 199 N CA -0.477 52.590 53.050 0.027 0.000 0.884 199 N CB 1.804 40.297 38.487 0.010 0.000 1.551 199 N HN 0.943 nan 8.380 nan 0.000 0.487 200 H N 3.785 122.868 119.070 0.022 0.000 2.718 200 H HA 0.250 4.806 4.556 0.001 0.000 0.295 200 H C 0.495 175.849 175.328 0.044 0.000 1.051 200 H CA -0.398 55.691 56.048 0.067 0.000 1.260 200 H CB 1.061 30.889 29.762 0.109 0.000 1.403 200 H HN 0.533 nan 8.280 nan 0.000 0.488 201 K N 3.563 123.971 120.400 0.012 0.000 2.057 201 K HA -0.070 4.250 4.320 0.001 0.000 0.207 201 K C -1.002 175.484 176.600 -0.190 0.000 1.049 201 K CA 1.017 57.261 56.287 -0.070 0.000 0.931 201 K CB -0.631 31.855 32.500 -0.024 0.000 0.714 201 K HN 0.490 nan 8.250 nan 0.000 0.440 202 P HA -0.230 nan 4.420 nan 0.000 0.214 202 P C 0.757 177.896 177.300 -0.269 0.000 1.172 202 P CA 1.598 64.497 63.100 -0.334 0.000 0.925 202 P CB -0.037 31.367 31.700 -0.493 0.000 0.793 203 S N -1.744 113.730 115.700 -0.377 0.000 2.694 203 S HA 0.227 4.697 4.470 0.001 0.000 0.278 203 S C 0.444 174.988 174.600 -0.094 0.000 1.152 203 S CA -0.725 57.392 58.200 -0.139 0.000 1.010 203 S CB 0.244 63.425 63.200 -0.032 0.000 1.104 203 S HN -0.091 nan 8.310 nan 0.000 0.547 204 N N 1.429 120.111 118.700 -0.029 0.000 3.322 204 N HA 0.272 5.012 4.740 0.001 0.000 0.290 204 N C -1.112 174.405 175.510 0.011 0.000 1.297 204 N CA 0.037 53.079 53.050 -0.014 0.000 1.167 204 N CB 0.103 38.584 38.487 -0.009 0.000 1.434 204 N HN 0.558 nan 8.380 nan 0.000 0.526 205 T N 1.211 115.785 114.554 0.033 0.000 2.795 205 T HA 0.289 4.639 4.350 0.001 0.000 0.282 205 T C 0.177 174.899 174.700 0.038 0.000 0.980 205 T CA -0.413 61.722 62.100 0.058 0.000 1.012 205 T CB 1.798 70.749 68.868 0.137 0.000 0.936 205 T HN 0.025 nan 8.240 nan 0.000 0.457 206 K N 3.317 123.721 120.400 0.007 0.000 2.793 206 K HA 0.317 4.638 4.320 0.001 0.000 0.269 206 K C -1.809 174.770 176.600 -0.034 0.000 1.124 206 K CA -0.401 55.877 56.287 -0.013 0.000 1.074 206 K CB 1.315 33.808 32.500 -0.013 0.000 1.322 206 K HN 0.527 nan 8.250 nan 0.000 0.532 207 V N 2.808 122.688 119.914 -0.056 0.000 2.495 207 V HA 0.583 4.704 4.120 0.001 0.000 0.298 207 V C -1.341 174.693 176.094 -0.101 0.000 1.031 207 V CA -0.467 61.789 62.300 -0.074 0.000 0.871 207 V CB 1.704 33.474 31.823 -0.088 0.000 0.988 207 V HN 0.540 nan 8.190 nan 0.000 0.432 208 D N 4.936 125.282 120.400 -0.089 0.000 2.381 208 D HA 0.488 5.128 4.640 0.001 0.000 0.235 208 D C -0.631 175.615 176.300 -0.090 0.000 1.068 208 D CA -0.195 53.742 54.000 -0.106 0.000 0.832 208 D CB 1.745 42.499 40.800 -0.077 0.000 1.101 208 D HN 0.493 nan 8.370 nan 0.000 0.515 209 K N 1.462 121.793 120.400 -0.116 0.000 2.182 209 K HA 0.358 4.678 4.320 0.001 0.000 0.262 209 K C -0.514 176.074 176.600 -0.022 0.000 0.957 209 K CA -0.611 55.637 56.287 -0.065 0.000 0.842 209 K CB 1.050 33.507 32.500 -0.071 0.000 1.099 209 K HN 0.046 nan 8.250 nan 0.000 0.438 210 K N 2.456 122.873 120.400 0.028 0.000 2.248 210 K HA 0.321 4.641 4.320 0.001 0.000 0.281 210 K C -0.900 175.770 176.600 0.117 0.000 1.054 210 K CA -0.765 55.569 56.287 0.079 0.000 0.903 210 K CB 1.407 33.946 32.500 0.065 0.000 1.077 210 K HN 0.232 nan 8.250 nan 0.000 0.474 211 V N 3.887 123.913 119.914 0.188 0.000 2.370 211 V HA 0.215 4.336 4.120 0.001 0.000 0.279 211 V C -0.290 175.908 176.094 0.172 0.000 1.029 211 V CA -0.574 61.841 62.300 0.191 0.000 0.870 211 V CB 0.999 32.983 31.823 0.267 0.000 0.984 211 V HN 0.750 nan 8.190 nan 0.000 0.451 212 E N 6.176 126.449 120.200 0.122 0.000 2.256 212 E HA 0.450 4.800 4.350 0.001 0.000 0.268 212 E C -2.417 174.227 176.600 0.073 0.000 0.877 212 E CA -1.677 54.785 56.400 0.103 0.000 0.757 212 E CB 2.440 32.193 29.700 0.088 0.000 1.183 212 E HN 0.530 nan 8.360 nan 0.000 0.418 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.123 63.100 0.038 0.000 0.800 213 P CB 0.000 31.717 31.700 0.028 0.000 0.726